Gaussian 09 GINC-KIMIK2022 CBGUSER 000131735 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 187.51419999999996 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25ClOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2299.inp" -scrdir="/scratch/" chk=000131735.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131735 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 35 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 7 21 8 22 9 23 10 24 11 25 8 9 13 10 14 11 15 12 16 17 18 19 20 1.7859 1.4317 0.9726 1.4265 0.9725 1.4274 0.9725 1.4265 0.9725 1.4241 0.9724 1.5462 1.5404 1.095 1.54 1.0969 1.5292 1.0956 1.5308 1.0955 1.0946 1.0943 1.0939 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 8 8 12 6 6 6 9 9 17 1 1 1 10 10 19 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 23 24 25 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 107.5178 107.4619 107.5047 107.5567 107.0213 108.3761 108.5916 104.5518 115.7531 109.5975 109.3708 108.8819 109.9723 105.1407 113.8382 109.2568 109.3854 110.7504 108.0853 106.6183 112.2195 110.0273 108.9551 108.3951 108.8734 107.2865 112.0854 110.2114 109.8497 108.8806 106.9765 108.9598 111.3527 111.1209 109.4327 110.7054 106.208 106.5971 111.4564 112.3067 109.2743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 5 5 5 8 8 8 16 16 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 12 16 5 12 16 5 12 16 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 -64.4987 61.9989 178.6692 -179.5858 -54.2215 63.4368 -179.857 56.8355 -60.1697 59.517 -178.3128 -59.4829 -179.7987 59.7537 -58.4554 -53.2371 -176.3153 61.0866 -175.4625 61.4593 -61.1388 60.2979 -62.7803 174.6215 -65.791 55.097 176.5881 56.3199 177.2079 -61.301 -179.3228 -58.4348 63.0562 57.4303 -62.7572 174.5681 179.9113 59.7238 -62.951 -57.5612 -177.7487 59.5766 -56.2634 61.4486 -176.2778 -178.6756 -60.9637 61.3099 59.2212 176.9331 -60.7933 59.0472 -58.9336 178.0685 178.9559 60.975 -62.0228 -58.1646 -176.1454 60.8567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4844 LenP2D= 16321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.92D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00258 0.00321 0.00392 0.00520 0.00698 0.00824 0.01191 0.01418 0.01954 0.03956 0.04127 0.04295 0.04407 0.04958 0.05033 0.05136 0.05594 0.05782 0.05914 0.06131 0.06634 0.07414 0.07668 0.07939 0.08277 0.11151 0.13038 0.14653 0.15010 0.15611 0.16033 0.16567 0.16704 0.17071 0.17981 0.18255 0.18767 0.19673 0.20232 0.20521 0.21468 0.22415 0.23229 0.25406 0.25842 0.29193 0.29707 0.31803 0.33010 0.33948 0.34219 0.34286 0.34350 0.34432 0.34748 0.35471 0.35519 0.36072 0.40288 0.41901 0.42376 0.43375 0.44217 0.51846 0.52643 0.52937 0.54249 0.58127 RFO step: Lambda=-6.01308593D-07. 1 2 3 0.00163583 0.00000279 0.00000000 0.00000282 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.59936 2.77113 1.88171 2.76627 1.87887 2.78258 1.88246 2.78503 1.87660 2.79579 1.86694 2.91853 2.91960 2.08763 2.93956 2.09790 2.90332 2.09780 2.89312 2.09228 2.09173 2.09472 2.07703 2.07810 1.84557 1.85121 1.84925 1.89620 1.92658 1.92552 1.89690 1.82841 1.97250 1.90015 1.93502 1.86039 1.89873 1.93790 2.02697 1.89691 1.84385 1.84041 1.91103 1.91251 1.95979 1.94979 1.88964 1.79682 1.93356 1.91838 1.96241 1.91926 1.92937 1.82107 1.94385 1.93477 1.91648 1.92730 1.91849 1.90834 1.84285 1.82597 1.95263 1.97795 1.94626 -1.24182 0.92989 2.99903 -3.13355 -0.93551 1.08645 2.78571 0.67364 -1.39648 -3.00224 -0.90068 1.23670 2.92700 0.86052 -1.28147 -1.21787 2.94699 0.87205 2.93768 0.81935 -1.25559 0.77947 -1.33886 2.86939 -1.05009 1.02986 -3.12641 1.09355 -3.10969 -0.98278 -3.05076 -0.97081 1.15610 1.00000 -1.08162 3.04363 3.09780 1.01618 -1.14175 -1.08172 3.11984 0.96191 -0.86417 1.22090 -2.94396 -2.90226 -0.81718 1.30114 1.22010 -2.97801 -0.85969 1.03637 -0.99875 3.06575 3.03629 1.00118 -1.21751 -1.09460 -3.12972 0.93478 -0.00005 0.00014 -0.00015 0.00006 0.00000 -0.00010 -0.00010 -0.00014 -0.00008 -0.00001 -0.00008 0.00008 -0.00001 -0.00008 0.00000 -0.00003 -0.00001 0.00004 -0.00013 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00014 0.00004 -0.00003 -0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00005 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00009 0.00001 -0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00015 0.00004 0.00007 0.00007 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00007 -0.00005 -0.00005 -0.00006 -0.00003 0.00004 -0.00004 0.00004 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00005 -0.00005 -0.00013 -0.00005 -0.00011 -0.00015 0.00000 -0.00013 -0.00004 -0.00005 -0.00008 -0.00005 0.00010 -0.00004 -0.00006 -0.00003 0.00019 0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00003 -0.00015 0.00001 0.00004 0.00004 0.00002 -0.00001 0.00018 -0.00002 -0.00016 0.00002 0.00000 -0.00015 0.00012 0.00015 -0.00012 0.00003 -0.00001 0.00011 0.00009 -0.00015 -0.00001 -0.00010 0.00006 0.00011 -0.00006 -0.00005 0.00013 0.00005 -0.00016 0.00005 -0.00001 0.00000 -0.00007 0.00001 0.00002 -0.00020 0.00008 0.00009 0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00004 -0.00099 -0.00116 -0.00102 -0.00054 -0.00064 -0.00068 -0.00006 0.00013 -0.00016 -0.00122 -0.00116 -0.00118 0.00067 0.00070 0.00078 0.00056 0.00059 0.00067 0.00065 0.00068 0.00076 -0.00016 0.00002 0.00002 -0.00015 0.00003 0.00003 -0.00023 -0.00006 -0.00006 0.00007 0.00001 0.00009 -0.00011 -0.00017 -0.00009 -0.00016 -0.00022 -0.00013 0.00054 0.00052 0.00050 0.00035 0.00033 0.00031 0.00044 0.00042 0.00041 0.00001 0.00003 0.00000 0.00019 0.00021 0.00019 0.00022 0.00024 0.00022 -0.00012 0.00025 0.00015 0.00008 0.00010 0.00022 -0.00015 -0.00012 0.00001 -0.00008 0.00010 0.00048 -0.00019 -0.00006 -0.00018 0.00002 -0.00029 -0.00002 -0.00017 0.00006 -0.00001 0.00016 -0.00001 0.00005 0.00038 0.00048 0.00001 -0.00010 0.00036 0.00005 -0.00037 0.00051 -0.00002 -0.00008 -0.00004 -0.00012 -0.00007 0.00021 -0.00019 0.00031 -0.00012 -0.00046 -0.00034 -0.00012 0.00020 0.00065 0.00003 -0.00009 -0.00052 -0.00016 0.00050 0.00033 -0.00008 -0.00031 -0.00036 0.00079 0.00004 -0.00010 -0.00008 -0.00060 0.00031 -0.00001 -0.00009 0.00021 0.00015 -0.00239 -0.00263 -0.00259 -0.00277 -0.00312 -0.00319 -0.00262 -0.00240 -0.00217 -0.00139 -0.00110 -0.00165 0.00615 0.00645 0.00625 -0.00149 -0.00119 -0.00115 -0.00103 -0.00073 -0.00069 -0.00090 -0.00060 -0.00056 0.00191 0.00131 0.00197 0.00169 0.00109 0.00175 0.00153 0.00094 0.00160 -0.00035 0.00007 -0.00043 -0.00069 -0.00027 -0.00077 -0.00050 -0.00007 -0.00058 0.00016 -0.00041 -0.00054 0.00083 0.00026 0.00013 -0.00016 -0.00072 -0.00086 0.00009 0.00014 -0.00017 -0.00004 0.00001 -0.00030 0.00070 0.00074 0.00043 -0.00017 0.00020 0.00002 0.00003 -0.00001 0.00006 -0.00015 -0.00025 -0.00004 -0.00013 0.00002 0.00043 -0.00008 -0.00010 -0.00024 -0.00001 -0.00010 0.00000 -0.00015 0.00009 -0.00004 0.00015 0.00000 0.00002 0.00023 0.00049 0.00005 -0.00005 0.00037 0.00004 -0.00020 0.00049 -0.00018 -0.00006 -0.00004 -0.00027 0.00006 0.00035 -0.00031 0.00034 -0.00013 -0.00035 -0.00025 -0.00027 0.00018 0.00055 0.00010 0.00003 -0.00058 -0.00021 0.00063 0.00038 -0.00024 -0.00026 -0.00036 0.00078 -0.00003 -0.00009 -0.00006 -0.00079 0.00039 0.00008 -0.00008 0.00024 0.00015 -0.00234 -0.00267 -0.00256 -0.00376 -0.00428 -0.00421 -0.00316 -0.00304 -0.00285 -0.00145 -0.00098 -0.00181 0.00493 0.00530 0.00507 -0.00082 -0.00049 -0.00037 -0.00047 -0.00014 -0.00002 -0.00025 0.00008 0.00020 0.00175 0.00133 0.00199 0.00154 0.00112 0.00178 0.00130 0.00088 0.00154 -0.00028 0.00008 -0.00034 -0.00080 -0.00044 -0.00086 -0.00065 -0.00029 -0.00071 0.00070 0.00011 -0.00004 0.00117 0.00059 0.00044 0.00029 -0.00030 -0.00045 0.00010 0.00017 -0.00017 0.00015 0.00022 -0.00012 0.00092 0.00099 0.00065 3.59918 2.77133 1.88173 2.76631 1.87886 2.78264 1.88231 2.78478 1.87656 2.79565 1.86696 2.91896 2.91952 2.08753 2.93932 2.09789 2.90322 2.09781 2.89297 2.09237 2.09169 2.09488 2.07704 2.07812 1.84580 1.85171 1.84930 1.89615 1.92695 1.92556 1.89670 1.82890 1.97232 1.90009 1.93498 1.86012 1.89879 1.93826 2.02666 1.89726 1.84372 1.84006 1.91078 1.91224 1.95997 1.95034 1.88973 1.79685 1.93297 1.91818 1.96305 1.91964 1.92913 1.82081 1.94349 1.93555 1.91645 1.92722 1.91843 1.90754 1.84324 1.82605 1.95255 1.97820 1.94641 -1.24416 0.92722 2.99648 -3.13731 -0.93979 1.08224 2.78255 0.67060 -1.39933 -3.00369 -0.90166 1.23489 2.93192 0.86582 -1.27641 -1.21869 2.94650 0.87168 2.93721 0.81921 -1.25561 0.77922 -1.33878 2.86959 -1.04834 1.03119 -3.12442 1.09509 -3.10857 -0.98100 -3.04946 -0.96993 1.15764 0.99972 -1.08154 3.04329 3.09700 1.01574 -1.14261 -1.08237 3.11955 0.96120 -0.86347 1.22102 -2.94399 -2.90108 -0.81659 1.30158 1.22038 -2.97832 -0.86014 1.03647 -0.99858 3.06558 3.03645 1.00139 -1.21763 -1.09368 -3.12873 0.93543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000045 0.006567 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305663e-06 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 7 21 8 22 9 23 10 24 11 25 8 9 13 10 14 11 15 12 16 17 18 19 20 1.9047 1.4664 0.9958 1.4638 0.9943 1.4725 0.9962 1.4738 0.9931 1.4795 0.9879 1.5444 1.545 1.1047 1.5555 1.1102 1.5364 1.1101 1.531 1.1072 1.1069 1.1085 1.0991 1.0997 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 8 9 10 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 8 8 12 6 6 6 9 9 17 1 1 1 10 10 19 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 5 5 5 8 8 8 16 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 12 16 5 12 16 5 12 16 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 -71.1508 53.279 171.8319 -179.5392 -53.601 62.2491 159.6096 38.597 -80.0126 -172.0157 -51.6053 70.8575 167.7045 49.3044 -73.423 -69.7787 168.85 49.9649 168.3165 46.9452 -71.9399 44.6602 -76.7112 164.4038 -60.1656 59.0066 -179.1303 62.6557 -178.1722 -56.3091 -174.7954 -55.6232 66.2399 57.296 -61.9724 174.3873 177.4911 58.2226 -65.4177 -61.9779 178.7536 55.1134 -49.5133 69.9527 -168.6763 -166.2871 -46.8211 74.5499 69.9064 -170.6277 -49.2567 59.3795 -57.224 175.6545 173.9668 57.3633 -69.7582 -62.7161 -179.3197 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.51419999999996 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25ClOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082895 0.000000 4.602617 2.742347 0.000000 5.914240 2.898379 4.278154 0.000000 3.029314 4.821002 2.795305 4.682521 0.000000 6.873640 4.177486 6.176867 2.746997 6.744857 0.000000 4.742099 1.431680 2.419400 2.443048 3.807922 3.782730 0.000000 4.136274 2.415838 1.426547 3.007798 2.406901 5.015979 1.546225 0.000000 5.105774 2.414304 3.827252 1.427413 4.471465 2.403272 1.540424 2.614098 0.000000 2.732384 3.809797 2.430549 3.668189 1.426504 5.439273 2.585988 1.540042 3.177364 0.000000 6.208059 2.877221 4.962304 2.393970 5.943535 1.424070 2.548105 3.958368 1.529177 4.596240 0.000000 1.785906 4.352474 2.973780 4.684476 2.406438 5.824627 3.082184 2.547113 3.774764 1.530782 4.903500 0.000000 4.438803 2.009075 2.673475 3.378031 4.138809 4.085669 1.094954 2.173814 2.165805 2.854801 2.774841 2.763317 0.000000 4.898409 2.669138 2.013875 2.711281 2.634964 5.165017 2.170895 1.096918 2.872760 2.167115 4.261401 3.487798 3.072481 0.000000 4.361522 3.363991 4.189427 2.032836 4.199130 2.638854 2.174687 2.883960 1.095619 2.872180 2.151091 3.323976 2.521112 3.258450 0.000000 2.908397 4.170652 3.374445 3.214586 2.040566 4.906207 2.864254 2.176638 2.881509 1.095548 4.324123 2.163889 3.261834 2.502127 2.319719 0.000000 7.047832 2.573047 5.086321 2.679386 6.465834 2.033822 2.821885 4.260512 2.180709 5.192210 1.094614 5.595038 3.148701 4.440160 3.072090 5.046796 0.000000 6.000368 3.256406 5.143710 3.353901 6.195120 2.058702 2.821019 4.286887 2.177612 4.785769 1.094348 4.742803 2.602362 4.823368 2.505824 4.618095 1.786856 0.000000 2.340213 4.499741 2.685839 5.397842 2.676483 6.604791 3.460058 2.821874 4.477979 2.182862 5.535224 1.093874 3.015161 3.807172 4.216932 3.081412 6.091817 5.309836 0.000000 2.344435 4.082858 3.404895 4.457839 3.370662 5.104572 2.784437 2.841974 3.305161 2.192048 4.178718 1.092104 2.207668 3.844838 2.825584 2.537425 4.935943 3.848576 1.782672 0.000000 6.542071 0.972627 3.051517 2.535361 4.912763 4.251968 1.958060 2.595004 2.574712 4.042539 3.152206 4.872507 2.819087 2.427485 3.582309 4.287868 2.740973 3.792701 5.091941 4.721838 0.000000 4.580342 3.638235 0.972526 4.841201 2.360717 6.938087 3.261657 1.952806 4.546317 2.534339 5.797924 3.191890 3.557961 2.263359 4.793983 3.519362 5.961404 6.020059 2.824952 3.876911 3.802765 0.000000 6.347388 3.758499 5.215611 0.972530 5.362835 2.318794 3.277316 3.899165 1.954078 4.346548 2.512895 5.297626 4.095727 3.613195 2.264491 3.700501 2.901147 3.508270 6.111089 4.992835 3.410979 5.759021 0.000000 3.888729 4.870428 3.058062 4.435381 0.972509 6.762727 3.995253 2.546825 4.527763 1.953878 6.046837 3.247941 4.550534 2.347177 4.354604 2.269933 6.493975 6.459939 3.573576 4.108350 4.767141 2.572930 5.099600 0.000000 7.638021 4.703725 6.896121 3.631964 7.642539 0.972444 4.481131 5.824345 3.241082 6.306761 1.945348 6.578807 4.660155 6.013138 3.523050 5.824467 2.257007 2.278186 7.308440 5.774614 4.830468 7.708807 3.211931 7.690835 0.000000 1.0597384 0.4169609 0.3475979 -18.75735 -9.97022 -9.96652 -9.96609 -9.96350 -9.95166 -9.95089 -9.16528 -6.99103 -6.97709 -6.97669 -0.98148 -0.97640 -0.95838 -0.94808 -0.93580 -0.79316 -0.72770 -0.69214 -0.64532 -0.59785 -0.57045 -0.54600 -0.50058 -0.49751 -0.47742 -0.46447 -0.45165 -0.44895 -0.42603 -0.40113 -0.39661 -0.38904 -0.37665 -0.36981 -0.35592 -0.31573 -0.30788 -0.30225 -0.29333 -0.27273 -0.26000 -0.24884 -0.24516 -0.23934 -0.23453 -0.22236 -0.21774 0.00644 0.01746 0.02230 0.04399 0.06096 0.07703 0.08661 0.09307 0.10360 0.11531 0.12571 0.12768 0.13907 0.15026 0.16344 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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 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 -100.68481 -18.78084 -18.77800 -18.77101 -18.76055 -18.75735 -9.97022 -9.96652 -9.96609 -9.96350 -9.95166 -9.95089 -9.16528 -6.99103 -6.97709 -6.97669 -0.98148 -0.97640 -0.95838 -0.94808 -0.93580 -0.79316 -0.72770 -0.69214 -0.64532 -0.59785 -0.57045 -0.54600 -0.50058 -0.49751 -0.47742 -0.46447 -0.45165 -0.44895 -0.42603 -0.40113 -0.39661 -0.38904 -0.37665 -0.36981 -0.35592 -0.31573 -0.30788 -0.30225 -0.29333 -0.27273 -0.26000 -0.24884 -0.24516 -0.23934 -0.23453 -0.22236 -0.21774 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0.33726 -0.50296 -0.13816 0.26666 -0.45954 0.86086 -0.00710 -0.09632 -0.56473 -0.12509 -0.50728 -0.30459 0.01785 -0.00925 -0.00109 0.21060 0.19247 -0.10665 -0.05137 -0.10677 0.10516 -0.21504 -0.06094 -0.22268 0.13525 -0.38398 0.50283 0.12603 0.31007 0.13679 -0.34148 -0.26549 -0.31218 0.23842 -0.05836 -0.16386 -0.04410 0.02931 0.12136 -0.04225 0.00772 0.22734 0.10858 -0.26196 -0.13160 -0.16780 0.31205 0.15510 0.24423 -0.41550 -1.44333 -0.09864 -0.68308 -0.99052 -0.26298 0.81227 0.29738 -0.50415 -0.16569 0.05337 -0.00088 -0.18628 -0.02739 -0.02583 0.13181 -0.10988 0.04164 -0.09868 0.24129 0.39130 -0.21235 -0.35656 -0.24449 -0.02880 -0.12979 0.09588 0.06608 -0.02805 0.00315 0.00119 -0.00193 -0.01723 -0.05299 -0.02629 0.01825 -0.02383 -0.00848 0.03166 -0.03187 0.00102 -0.00036 0.00712 -0.00828 -0.00364 1 Cl 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 O 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 H 1S 2S 14 H 1S 2S 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 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 1 Cl 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 O 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 H 1S|2S|14 H 1S|2S|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 0.74381 1.22406 0.97376 1.01188 1.08261 0.91829 1.79525 1.79091 1.80247 0.22805 0.22828 0.22743 0.82701 0.77330 0.91892 0.79614 0.70190 0.95544 1.13228 0.85949 0.94366 0.90944 1.25081 1.09209 1.12275 0.44207 0.32357 0.33295 1.13228 0.85950 0.94207 0.90888 1.09224 1.17245 1.20356 0.27167 0.39881 0.41958 1.13223 0.85960 0.93544 0.90603 1.23994 1.18950 1.04902 0.43191 0.42858 0.29926 1.13229 0.85948 0.94339 0.91126 1.12168 1.27628 1.06631 0.38511 0.45783 0.26005 1.13225 0.85960 0.93775 0.89818 1.06145 1.22877 1.18423 0.27984 0.43344 0.44609 1.17438 0.81400 0.74113 0.56585 0.85110 0.77670 0.94662 0.02667 0.02230 0.24420 1.17438 0.81400 0.74228 0.55897 0.86812 0.81801 0.88896 0.07838 0.11567 0.14496 1.17437 0.81407 0.74490 0.53823 0.90200 0.92511 0.75284 0.07053 0.16674 0.01382 1.17437 0.81411 0.74299 0.52209 0.79536 0.90791 0.87395 0.04603 0.06115 0.13432 1.17433 0.81417 0.74663 0.58990 0.86470 0.86985 0.88842 0.13073 0.14593 0.15566 1.17429 0.81410 0.72853 0.77901 0.89109 0.84148 0.92492 0.21012 0.15958 0.14403 0.52038 0.22019 0.52242 0.23009 0.52281 0.26135 0.52216 0.23638 0.51752 0.24699 0.52220 0.28221 0.50855 0.19559 0.51559 0.21878 0.49346 0.16308 0.49186 0.15530 0.48523 0.13702 0.49658 0.15437 0.49398 0.14046 3.4886 -0.5746 -1.2443 3.7482 -78.1994 -86.6415 -75.0612 -11.0803 6.0017 -8.6388 1.7679 -6.6741 4.9062 -11.0803 6.0017 -8.6388 167.5935 54.9973 -24.4887 26.0476 28.0721 13.4261 14.9595 8.4540 -22.1609 -5.2174 -2386.9235 -965.1994 -328.7626 -303.8496 103.0512 -149.5532 -3.2254 41.3994 24.8610 -570.1239 -454.9534 -224.9043 -28.4576 30.8613 -77.0520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.51419999999996 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25ClOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.365606 0.000000 4.668919 2.938555 0.000000 5.760888 2.788523 4.303463 0.000000 3.132670 4.829872 2.718377 4.557172 0.000000 6.752169 4.146261 6.153358 2.670154 6.640688 0.000000 4.942193 1.466418 2.412320 2.401476 3.814385 3.778018 0.000000 4.246087 2.471606 1.463849 2.939123 2.370504 4.948245 1.544418 0.000000 5.029301 2.447234 3.805829 1.472477 4.408308 2.382263 1.544986 2.576446 0.000000 2.811252 3.887341 2.455494 3.475286 1.473773 5.272028 2.630891 1.555550 3.048100 0.000000 6.158078 2.943390 4.959193 2.457333 5.898875 1.479467 2.558885 3.942352 1.536370 4.499293 0.000000 1.904697 4.530319 2.983177 4.437346 2.473300 5.578548 3.132430 2.565458 3.539509 1.530972 4.698340 0.000000 4.831791 2.048480 2.521082 3.380861 4.213079 4.175422 1.104725 2.170090 2.196219 3.010687 2.790297 2.967006 0.000000 4.949537 2.634702 2.131165 2.689169 2.556987 5.118709 2.171691 1.110160 2.910593 2.140934 4.309421 3.481394 3.067928 0.000000 4.166222 3.426561 4.088421 2.120390 4.127105 2.682084 2.210988 2.830046 1.110109 2.694786 2.159175 2.945921 2.605812 3.302410 0.000000 3.016724 4.186674 3.414449 2.962779 2.123560 4.728578 2.938974 2.195848 2.782582 1.107186 4.251749 2.181618 3.506031 2.437088 2.247805 0.000000 6.988099 2.503128 5.031859 2.791722 6.372968 2.146568 2.706966 4.185730 2.176724 5.064388 1.106897 5.372526 2.955153 4.452041 3.076864 4.945482 0.000000 5.961547 3.516069 5.171579 3.415230 6.178287 2.141301 2.937262 4.326002 2.185838 4.726636 1.108480 4.559316 2.744752 4.919446 2.432968 4.594557 1.813857 0.000000 2.441521 4.685842 2.658203 5.173092 2.736071 6.344700 3.444559 2.819260 4.219267 2.192253 5.288201 1.099118 3.052430 3.817569 3.814688 3.107185 5.817064 5.069469 0.000000 2.427868 4.378935 3.525171 4.202967 3.448200 4.828570 2.939081 2.938836 3.056783 2.210560 3.958528 1.099682 2.609180 3.896513 2.360011 2.529197 4.727801 3.652766 1.817638 0.000000 6.700986 0.995759 3.418438 2.297745 4.916460 4.033804 1.983511 2.699212 2.522489 4.064246 3.120037 4.970507 2.856429 2.455575 3.552875 4.170771 2.677536 3.934511 5.263194 4.879115 0.000000 4.575276 3.813315 0.994258 4.865115 2.224185 6.907385 3.268688 1.984190 4.529974 2.535645 5.803716 3.179244 3.454505 2.373470 4.690574 3.532842 5.933314 6.044184 2.801981 3.963050 4.147047 0.000000 6.334237 3.537911 5.277635 0.996154 5.416833 2.083893 3.234967 3.908942 1.991704 4.301737 2.439196 5.152889 4.105495 3.671454 2.480120 3.640141 2.837351 3.448283 5.963565 4.784629 3.020108 5.851519 0.000000 2.579963 5.722657 3.581351 5.228877 0.993052 7.146074 4.594916 3.253888 5.027472 2.023344 6.494572 2.590589 4.899567 3.498383 4.551893 2.455299 7.080026 6.689094 2.903936 3.606764 5.826498 3.055928 6.008372 0.000000 7.653390 4.698285 6.938496 3.522989 7.595504 0.987944 4.529949 5.807217 3.259607 6.217901 2.045264 6.462627 4.834354 5.976641 3.622729 5.710076 2.373789 2.510711 7.178543 5.656371 4.602690 7.740665 2.876081 8.116931 0.000000 1.0268106 0.4278557 0.3460386 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4845 LenP2D= 16292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.33D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1071.48980990241 -1071.51293098075 -0.023121078338 -1071.73372891366 -0.220797932915 -1071.73738768274 -0.003658769074 -1071.74312753904 -0.005739856307 -1071.74325749864 -0.000129959594 -1071.74326707999 -0.000009581349 -1071.74350354945 -0.000236469462 -1071.74350367962 -0.000000130169 -1071.74350384861 -0.000000168995 -1071.74350390602 -0.000000057405 -1071.74350390776 -0.000000001745 -1071.74350390793 -0.000000000165 -1071.74350390792 0.000000000009 -1071.74350390794 -0.000000000023 -1071.74350391 15 1.068621335349e+03 -4.314274179355e+03 1.281939903903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37250807e+00 -2.26077693e-01 -4.89561246e-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 17 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022158896 -0.030767459 -0.005720977 0.009767132 0.013006617 0.020039301 0.003997864 0.011239974 0.028783312 -0.010595629 0.027178796 -0.019145283 -0.029610490 0.008979587 0.003716477 0.001934032 -0.022128093 -0.025814957 -0.000907139 0.003175225 -0.006898362 0.009103589 -0.013990640 -0.002282067 -0.002320977 -0.014116418 0.011885114 0.018680049 -0.009914861 0.009580514 -0.008687395 0.013065041 0.017016935 0.009299128 0.022231937 0.000291109 -0.001788582 -0.002591758 0.004894332 0.008818847 -0.006592043 -0.015159621 -0.005989275 -0.012011684 0.007098845 0.008967005 -0.008306816 -0.000839261 -0.005264576 0.013411893 0.004111224 -0.007363383 0.000771333 0.011492087 0.000886508 0.006109699 0.001080203 0.005812564 -0.000066446 0.000617414 0.006314771 0.008212988 -0.014886721 -0.016841266 0.002685285 -0.006582099 0.013016058 -0.007971009 -0.006983381 0.000799415 0.004594911 -0.017754571 0.014130646 -0.006206059 0.001460435 0.030767459 0.012421599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1071.77280901589 -1071.77287594497 -0.000066929083 -1071.77287457255 0.000001372426 -1071.77287692142 -0.000002348874 -1071.77304723701 -0.000170315591 -1071.77304770559 -0.000000468580 -1071.77304766121 0.000000044380 -1071.77304774467 -0.000000083458 -1071.77304774585 -0.000000001181 -1071.77304774594 -0.000000000093 -1071.77304774596 -0.000000000013 -1071.77304774593 0.000000000025 -1071.77304775 12 1.067742637694e+03 -4.301390487431e+03 1.276062669800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -100.703877 -18.790526 -18.777282 -18.771980 -18.757760 -18.754871 -9.974688 -9.969505 -9.968352 -9.964623 -9.964414 -9.960639 -9.182489 -7.007901 -6.995144 -6.994309 -0.964478 -0.954490 -0.941004 -0.925091 -0.915097 -0.782173 -0.727191 -0.695065 -0.649263 -0.601513 -0.566263 -0.528104 -0.494224 -0.483402 -0.469781 -0.458069 -0.440664 -0.433540 -0.421819 -0.413876 -0.389022 -0.379287 -0.367498 -0.356795 -0.346361 -0.317380 -0.307656 -0.301976 -0.290977 -0.276003 -0.273409 -0.269147 -0.251991 -0.241293 -0.237335 -0.224248 -0.216315 -0.047149 0.003211 0.030843 0.045494 0.067248 0.075718 0.084098 0.097475 0.099713 0.102704 0.111943 0.119447 0.130134 0.134548 0.152744 0.160429 0.164793 0.170187 0.185199 0.196910 0.212878 0.224641 0.241499 0.252887 0.277143 0.289457 0.304159 0.315763 0.344483 0.357480 0.364493 0.388182 0.392742 0.397511 0.412534 0.434599 0.438542 0.456286 0.463018 0.491475 0.542359 0.572740 0.604370 0.612919 0.628507 0.638861 0.660245 0.681118 0.691389 0.719097 0.724746 0.756825 0.767649 0.781890 0.796170 0.829657 0.845945 0.855610 0.887390 0.902728 0.904108 0.926364 0.931190 0.954516 0.967025 0.984117 0.992999 1.018477 1.035434 1.058130 1.079954 1.116993 1.125197 1.142970 1.159283 1.190932 1.231258 1.245694 1.337264 1.432341 1.605808 1.666536 1.701633 1.707476 1.789790 5.889823 5.903595 5.914739 8.669567 22.399467 22.485703 22.564252 22.591062 22.598584 22.635414 41.447851 41.484230 41.502183 41.520598 41.554727 217.546280 137.017123 29.119378 29.118353 29.118620 29.117977 29.118080 15.959322 15.958725 15.956961 15.958554 15.958624 15.958478 21.398426 20.480325 20.496729 20.498022 2.378568 2.406103 2.540355 2.630422 2.678020 2.475746 1.857187 1.893416 1.903580 1.763364 1.658824 1.629085 1.362412 1.405181 1.582596 1.512041 1.560693 1.375497 1.413378 1.866325 1.354340 1.414314 1.809670 1.771382 1.698551 2.140654 2.149055 2.146617 2.193308 2.339568 2.150719 2.307383 2.175787 2.258336 2.215601 2.299924 2.319621 2.479411 1.653876 1.852387 1.769148 1.524278 1.517265 1.704622 1.622358 1.638501 1.705935 1.628238 1.483648 1.773993 1.670014 1.315637 1.579501 1.617507 1.861563 1.664932 1.590856 1.736513 1.871814 2.160216 2.319466 1.640320 1.251290 2.114951 1.771528 1.944637 1.999892 2.171802 2.331567 1.899257 1.788083 2.280276 2.028669 1.996477 2.139139 2.141720 2.069351 2.265500 1.957414 2.812633 2.687648 2.517812 2.476567 2.614779 2.825518 2.761340 3.188185 2.685890 2.772291 2.728260 2.853748 2.832469 2.659257 3.188323 2.936605 2.814747 2.982835 3.009041 3.047689 2.897373 3.232853 3.085677 2.950688 2.863123 2.948518 2.717401 2.909163 2.633428 2.805610 2.708119 2.872549 2.592908 3.013546 2.878986 2.922275 3.019972 3.359364 4.655129 4.449333 4.928070 4.942105 5.141161 16.523858 16.543789 16.543270 34.773102 57.417903 57.411192 57.402774 57.393228 57.384453 57.370958 105.852141 105.851426 105.849114 105.848126 105.844396 561.742004 1.067742637694D+03 PT4932.500S 2017-07-16T03:52:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O O O C C C C C C H H H H H H H H H H H H H 0.000483 -0.409117 -0.401032 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-0.26273 -0.21525 0.08764 0.06932 0.37643 -0.26867 -1.78584 -0.34175 -0.35192 -0.17839 -0.42870 0.14580 -0.48383 0.45792 -0.23357 -0.30238 -0.17720 0.29081 -0.00108 -0.12824 -0.08059 -0.01237 0.06483 -0.12329 -0.10710 -0.41409 0.22989 0.06064 -0.31588 -0.06203 0.01745 -0.09295 -0.01026 -0.10484 -0.02082 -0.00242 -0.00331 0.00362 -0.00639 -0.04390 0.01881 0.01818 0.00650 -0.02786 -0.02104 -0.03857 -0.00362 -0.00005 -0.01145 -0.00379 -0.00144 1 Cl 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 O 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 H 1S 2S 14 H 1S 2S 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 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 1 Cl 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 O 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 H 1S|2S|14 H 1S|2S|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 0.74383 1.22403 0.97409 1.01210 1.08156 0.93106 1.79429 1.79220 1.80083 0.22841 0.22861 0.22792 0.81090 0.78357 0.89360 0.81136 0.78125 0.95204 1.13237 0.85943 0.94764 0.92185 1.19521 1.12755 1.11134 0.42124 0.38498 0.32363 1.13235 0.85945 0.94490 0.92443 1.06724 1.20713 1.16437 0.28624 0.43358 0.42132 1.13233 0.85951 0.93981 0.92511 1.17060 1.22285 1.04887 0.38645 0.46901 0.33536 1.13233 0.85949 0.94034 0.92602 1.02371 1.13813 1.27927 0.26919 0.41170 0.49045 1.13233 0.85956 0.94000 0.91475 1.03161 1.23664 1.17324 0.27140 0.46279 0.46492 1.17442 0.81403 0.73971 0.57384 0.83695 0.76840 0.94969 0.02325 0.01875 0.25797 1.17444 0.81400 0.74197 0.56447 0.84634 0.80861 0.89150 0.02658 0.10369 0.10695 1.17444 0.81407 0.74373 0.55619 0.89910 0.92008 0.73145 0.08222 0.14558 0.01901 1.17445 0.81409 0.74425 0.53980 0.79225 0.88781 0.86577 0.03348 0.10676 0.13201 1.17440 0.81417 0.74160 0.62949 0.85039 0.87158 0.86363 0.13612 0.15627 0.13432 1.17447 0.81407 0.73484 0.78331 0.84745 0.81718 0.92002 0.22485 0.16698 0.13632 0.51467 0.23424 0.51135 0.23356 0.51772 0.26916 0.51451 0.23161 0.50931 0.24861 0.51381 0.28429 0.50503 0.19394 0.51144 0.22153 0.47926 0.17605 0.47765 0.15826 0.47006 0.15435 0.47752 0.16960 0.48429 0.14888 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 Cl O O O O O C C C C C C H H H H H H H H H H H H H -0.071663 -0.425226 -0.441010 -0.489911 -0.470648 -0.487238 -0.157009 -0.078572 -0.085856 -0.090683 -0.371978 -0.619488 0.251096 0.255091 0.213113 0.253883 0.242073 0.201896 0.301026 0.267033 0.344685 0.364085 0.375592 0.352875 0.366833 0.00000 1.09343755e+00 -1.01888735e+00 1.59758456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7792 -2.5898 0.4061 3.8205 -64.5286 -90.6961 -80.2278 -6.4020 3.0928 -5.8086 13.9555 -12.2119 -1.7436 -6.4020 3.0928 -5.8086 133.0799 39.0260 8.5855 25.7547 7.5831 2.8949 22.1124 1.2973 -13.8757 -14.8208 -2052.6245 -1062.7957 -339.1084 -286.8920 40.2021 -165.5120 -36.9141 -45.5497 9.2837 -585.9165 -452.0144 -232.3488 -4.8014 -8.6217 -45.0656 0 -1071.7730477 2.673E-9 6.236E-5 10.3755989,-9.0792521,-1.2963468,-4.7597244,2.2994063,-4.3185655 C01 [X(C6H13Cl1O5)] 1.0934376 -1.0188874 0.1597585 @ 0.000030733 0.000049695 -0.000064098 0.000092011 0.000065066 -0.000218238 -0.000092105 -0.000041385 0.000032365 -0.000011510 -0.000074577 0.000037590 0.000013575 -0.000101290 0.000066537 0.000092765 0.000080795 -0.000002002 -0.000018425 -0.000049482 0.000168234 0.000045118 0.000026906 -0.000113222 0.000022843 -0.000063946 -0.000018439 -0.000023604 -0.000004000 0.000055647 -0.000012904 -0.000011334 0.000003133 -0.000059616 0.000041559 -0.000121311 0.000009492 -0.000013563 -0.000075033 -0.000062273 -0.000030686 0.000005833 -0.000039632 -0.000020142 -0.000014468 -0.000038664 -0.000032438 -0.000020141 0.000003436 -0.000015375 -0.000009921 0.000007118 0.000016275 0.000021132 0.000013991 -0.000024426 0.000020960 0.000016842 -0.000004436 -0.000008499 0.000005446 0.000032425 0.000186340 0.000024692 0.000072131 -0.000023726 -0.000012857 0.000113647 0.000079599 0.000086715 0.000033538 -0.000004540 -0.000093188 -0.000044957 0.000016270 187.51419999999996 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25ClOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000131735 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.51419999999996 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25ClOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7075.inp" -scrdir="/scratch/" chk=000131735-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 000131735 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 35 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000636 0.000144 0.080042 0.029689 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.469665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.8120976538 154 352 154 53 53 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 25 25 25 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 0 187.51419999999996 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25ClOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.365607 0.000000 4.668920 2.938555 0.000000 5.760888 2.788523 4.303463 0.000000 3.132670 4.829873 2.718377 4.557172 0.000000 6.752170 4.146261 6.153358 2.670154 6.640689 0.000000 4.942193 1.466419 2.412320 2.401477 3.814385 3.778019 0.000000 4.246087 2.471606 1.463849 2.939122 2.370504 4.948245 1.544417 0.000000 5.029301 2.447234 3.805828 1.472477 4.408308 2.382264 1.544987 2.576446 0.000000 2.811252 3.887342 2.455495 3.475286 1.473773 5.272029 2.630892 1.555551 3.048100 0.000000 6.158079 2.943390 4.959193 2.457333 5.898875 1.479467 2.558886 3.942352 1.536370 4.499294 0.000000 1.904697 4.530320 2.983177 4.437346 2.473300 5.578549 3.132430 2.565458 3.539509 1.530972 4.698341 0.000000 4.831791 2.048481 2.521082 3.380861 4.213080 4.175422 1.104725 2.170091 2.196219 3.010688 2.790297 2.967006 0.000000 4.949537 2.634702 2.131164 2.689168 2.556987 5.118709 2.171691 1.110159 2.910593 2.140934 4.309421 3.481394 3.067928 0.000000 4.166222 3.426562 4.088421 2.120390 4.127104 2.682085 2.210988 2.830045 1.110109 2.694786 2.159176 2.945921 2.605811 3.302410 0.000000 3.016725 4.186674 3.414449 2.962779 2.123560 4.728578 2.938974 2.195848 2.782582 1.107186 4.251749 2.181618 3.506031 2.437089 2.247805 0.000000 6.988099 2.503128 5.031859 2.791722 6.372968 2.146568 2.706967 4.185730 2.176724 5.064389 1.106897 5.372526 2.955153 4.452040 3.076864 4.945481 0.000000 5.961547 3.516069 5.171579 3.415231 6.178288 2.141302 2.937263 4.326002 2.185838 4.726637 1.108481 4.559316 2.744751 4.919446 2.432968 4.594558 1.813858 0.000000 2.441521 4.685842 2.658204 5.173092 2.736071 6.344701 3.444558 2.819260 4.219267 2.192253 5.288202 1.099118 3.052430 3.817569 3.814687 3.107186 5.817064 5.069469 0.000000 2.427868 4.378936 3.525172 4.202966 3.448199 4.828570 2.939081 2.938836 3.056783 2.210560 3.958529 1.099682 2.609180 3.896513 2.360011 2.529197 4.727801 3.652766 1.817638 0.000000 6.700986 0.995759 3.418437 2.297745 4.916460 4.033804 1.983511 2.699212 2.522489 4.064246 3.120037 4.970507 2.856429 2.455575 3.552875 4.170771 2.677536 3.934512 5.263193 4.879114 0.000000 4.575276 3.813315 0.994258 4.865115 2.224185 6.907386 3.268688 1.984191 4.529974 2.535646 5.803717 3.179243 3.454506 2.373470 4.690574 3.532843 5.933314 6.044184 2.801980 3.963050 4.147047 0.000000 6.334238 3.537911 5.277635 0.996154 5.416833 2.083893 3.234967 3.908942 1.991705 4.301737 2.439196 5.152889 4.105495 3.671454 2.480120 3.640141 2.837351 3.448283 5.963565 4.784629 3.020108 5.851519 0.000000 2.579963 5.722658 3.581351 5.228877 0.993052 7.146074 4.594916 3.253888 5.027472 2.023344 6.494572 2.590589 4.899568 3.498384 4.551893 2.455300 7.080026 6.689095 2.903936 3.606764 5.826498 3.055928 6.008373 0.000000 7.653390 4.698285 6.938496 3.522988 7.595504 0.987944 4.529950 5.807217 3.259607 6.217901 2.045264 6.462627 4.834354 5.976641 3.622729 5.710076 2.373789 2.510711 7.178543 5.656371 4.602690 7.740665 2.876081 8.116931 0.000000 C6H13ClO5 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 0 187.51419999999996 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/rA:25ClOOOOOCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0268106 0.4278557 0.3460385 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= 5253 NPrTT= 25941 LenC2= 4845 LenP2D= 16292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.33D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1071.53490751396 -1071.54250018076 -0.007592666806 -1071.76266075205 -0.220160571284 -1071.76498034292 -0.002319590873 -1071.77255976377 -0.007579420843 -1071.77286455648 -0.000304792719 -1071.77287334035 -0.000008783865 -1071.77287429817 -0.000000957823 -1071.77301521697 -0.000140918792 -1071.77301557877 -0.000000361808 -1071.77301553553 0.000000043247 -1071.77301561091 -0.000000075388 -1071.77301561152 -0.000000000606 -1071.77301561159 -0.000000000068 -1071.77301561158 0.000000000005 -1071.77301561 15 1.067742856261e+03 -4.301390716737e+03 1.276062747210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.86D-15 1.28D-09 XBig12= 9.24D+01 2.86D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.86D-15 1.28D-09 XBig12= 1.04D+01 5.44D-01. 75 vectors produced by pass 2 Test12= 6.86D-15 1.28D-09 XBig12= 5.56D-02 2.23D-02. 75 vectors produced by pass 3 Test12= 6.86D-15 1.28D-09 XBig12= 2.89D-05 5.11D-04. 48 vectors produced by pass 4 Test12= 6.86D-15 1.28D-09 XBig12= 2.15D-09 4.52D-06. 3 vectors produced by pass 5 Test12= 6.86D-15 1.28D-09 XBig12= 1.32D-13 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.217 -3.523 89.758 3.028 0.181 76.160 155.849 -13.528 144.882 5.886 -3.642 129.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882S 2017-07-16T03:56:36.000+02:00 -100.70386 -18.79053 -18.77726 -18.77199 -18.75777 -18.75487 -9.97468 -9.96950 -9.96835 -9.96463 -9.96442 -9.96065 -9.18248 -7.00789 -6.99513 -6.99430 -0.96448 -0.95448 -0.94101 -0.92509 -0.91510 -0.78217 -0.72719 -0.69506 -0.64927 -0.60151 -0.56627 -0.52810 -0.49423 -0.48340 -0.46979 -0.45807 -0.44067 -0.43354 -0.42182 -0.41387 -0.38902 -0.37929 -0.36750 -0.35680 -0.34636 -0.31738 -0.30765 -0.30198 -0.29098 -0.27600 -0.27341 -0.26914 -0.25199 -0.24128 -0.23734 -0.22425 -0.21631 -0.04713 0.00320 0.03085 0.04549 0.06725 0.07571 0.08410 0.09747 0.09971 0.10270 0.11195 0.11944 0.13012 0.13454 0.15274 0.16044 0.16479 0.17018 0.18520 0.19691 0.21287 0.22464 0.24151 0.25289 0.27715 0.28947 0.30417 0.31577 0.34450 0.35751 0.36450 0.38818 0.39273 0.39753 0.41253 0.43461 0.43858 0.45628 0.46305 0.49148 0.54237 0.57273 0.60437 0.61292 0.62851 0.63885 0.66024 0.68112 0.69142 0.71912 0.72477 0.75683 0.76765 0.78190 0.79616 0.82966 0.84594 0.85562 0.88741 0.90275 0.90411 0.92636 0.93120 0.95452 0.96704 0.98412 0.99301 1.01848 1.03542 1.05812 1.07993 1.11698 1.12516 1.14295 1.15928 1.19094 1.23127 1.24568 1.33727 1.43236 1.60580 1.66655 1.70164 1.70748 1.78982 5.88985 5.90358 5.91476 8.66959 22.39947 22.48571 22.56425 22.59106 22.59858 22.63541 41.44784 41.48423 41.50217 41.52060 41.55473 217.54629 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 Cl O O O O O C C C C C C H H H H H H H H H H H H H -0.071723 -0.425292 -0.440984 -0.489950 -0.470623 -0.487234 -0.157081 -0.078888 -0.085477 -0.090410 -0.372132 -0.619366 0.251183 0.255199 0.212987 0.253763 0.242073 0.201935 0.300982 0.266999 0.344676 0.364067 0.375597 0.352870 0.366828 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O O O C C C C C C -0.071723 -0.080616 -0.076917 -0.114354 -0.117753 -0.120406 0.094102 0.176310 0.127511 0.163353 0.071877 -0.051385 0.00000 -9.42548381e-01 -1.16620393e+00 -1.07154614e-01 1.10216976e+02 -3.52311162e+00 8.97581575e+01 3.02783172e+00 1.81494155e-01 7.61600552e+01 -10.7531 -3.9344 0.0010 0.0013 0.0023 8.3208 39.7629 49.6429 70.4560 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 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 39.7171 49.5745 70.4278 86.6263 108.1277 134.6326 153.1547 210.9132 239.8413 261.7389 270.7284 284.4300 298.9701 329.7250 349.4335 419.9320 457.6271 465.8178 485.5370 513.4593 532.7070 574.2199 601.0270 699.2934 743.1332 822.2688 829.3325 891.0521 919.2008 955.4983 990.9366 997.2816 1025.6280 1034.8689 1053.4124 1072.2151 1086.2286 1140.2239 1173.4154 1181.1368 1208.1298 1211.0210 1227.8166 1238.1135 1277.4693 1293.0228 1306.1340 1337.0596 1347.7775 1354.1585 1363.6158 1388.0675 1392.1628 1402.6054 1439.6688 1469.2851 2969.2470 2975.6395 2983.2118 3012.8010 3047.5503 3051.6991 3065.9344 3156.3007 3485.0427 3497.3277 3520.8639 3524.8014 3602.9196 6.2756 4.7674 5.8689 4.7056 3.9235 3.9242 5.5645 5.6666 6.2248 3.3808 1.3023 3.8155 5.3298 4.9775 3.8756 1.1206 1.2299 2.7071 1.4136 2.3832 2.3779 1.2359 4.8486 3.8456 4.1624 3.0066 3.1147 2.8266 2.7834 6.1548 2.4996 2.3016 4.0520 1.9764 2.6290 2.6053 2.4133 1.2485 1.1176 1.1891 1.1381 1.2873 1.1419 1.1880 1.2624 1.2895 1.2650 1.2466 1.2214 1.4119 1.4655 1.3120 1.3314 1.7207 1.1164 1.0800 1.0788 1.0611 1.0834 1.0857 1.0966 1.0950 1.0577 1.1102 1.0647 1.0647 1.0647 1.0656 1.0670 0.0058 0.0069 0.0172 0.0208 0.0270 0.0419 0.0769 0.1485 0.2110 0.1365 0.0562 0.1819 0.2807 0.3188 0.2788 0.1164 0.1518 0.3461 0.1963 0.3702 0.3976 0.2401 1.0319 1.1080 1.3543 1.1977 1.2622 1.3223 1.3856 3.3107 1.4462 1.3487 2.5113 1.2471 1.7188 1.7647 1.6777 0.9563 0.9067 0.9774 0.9787 1.1123 1.0142 1.0730 1.2138 1.2703 1.2715 1.3130 1.3073 1.5255 1.6055 1.4894 1.5203 1.9945 1.3633 1.3737 5.6036 5.5354 5.6806 5.8062 6.0005 6.0080 5.8579 6.5166 7.6187 7.6726 7.7760 7.8006 8.1610 0.8400 4.6203 1.9063 2.0964 1.1097 3.2130 25.6304 6.6247 10.4433 18.2295 120.4588 15.1244 4.3155 2.3730 7.4545 147.1159 49.5188 23.8617 142.0731 157.4552 29.2552 155.8609 73.1973 68.3634 13.2141 18.3244 19.7419 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