Gaussian 09 GINC-KIMIK2131 CBGUSER 000081776 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.60559999999987 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34SSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16740.inp" -scrdir="/scratch/" chk=000081776.chk nprocshared=8 mem=31GB #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 000081776 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 32 32 32 32 32 32 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 9 4 10 5 6 7 8 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 2.0532 1.8088 2.0538 1.808 2.051 2.0512 2.0507 2.0505 2.0512 1.5313 1.5314 1.5313 1.5314 1.5313 1.5313 1.0966 1.0975 1.0944 1.0965 1.0964 1.0965 1.0934 1.098 1.0962 1.0966 1.0974 1.0945 1.0967 1.0965 1.0965 1.0935 1.098 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 4 1 2 3 4 5 6 1 1 1 11 11 12 2 2 2 14 14 15 9 9 9 17 17 18 9 9 9 20 20 21 9 9 9 23 23 24 10 10 10 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 1 2 3 4 5 6 7 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 5 6 7 8 8 7 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.7203 102.274 105.5397 105.5914 105.4417 105.9076 105.7503 105.3293 108.6966 108.3722 108.7008 110.3057 110.4003 110.3076 108.6987 108.3737 108.6955 110.3037 110.4025 110.309 111.9648 109.9056 113.7945 106.6283 108.3609 105.7659 111.758 111.8024 110.7891 108.0935 107.1019 107.0568 113.5587 109.5484 112.5375 104.8671 109.5956 106.1966 111.9559 109.9323 113.7083 106.6478 108.3466 105.8398 111.7518 111.8126 110.789 108.0906 107.089 107.0685 113.508 109.6055 112.4832 104.9758 109.4987 106.2534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 9 3 3 3 10 4 4 4 1 2 3 4 5 1 1 1 12 12 12 13 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 2 2 2 15 15 15 16 16 16 2 2 2 14 14 14 16 16 16 2 2 2 14 14 14 15 15 15 1 1 1 1 2 2 2 2 3 4 5 6 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 9 9 9 4 10 10 10 5 6 7 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 204 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 34 34 34 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= 13530 NPrTT= 59722 LenC2= 10478 LenP2D= 28052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.88D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00326 0.00345 0.00352 0.00356 0.00359 0.00369 0.00765 0.01418 0.01834 0.02237 0.02444 0.02873 0.03686 0.03891 0.03973 0.04938 0.05365 0.05375 0.05413 0.05456 0.05468 0.05473 0.05689 0.05696 0.05704 0.05708 0.05754 0.05789 0.05843 0.06012 0.06305 0.07158 0.07992 0.11789 0.13173 0.15673 0.15896 0.16000 0.16000 0.16001 0.16001 0.16003 0.16003 0.16006 0.16013 0.16019 0.16024 0.16033 0.16065 0.16085 0.16114 0.16215 0.16394 0.16628 0.16686 0.16769 0.16968 0.21609 0.24796 0.25189 0.25283 0.25503 0.25680 0.26570 0.27446 0.28557 0.29014 0.29266 0.29297 0.29316 0.29338 0.29369 0.29380 0.29399 0.29607 0.30078 0.31478 0.33905 0.33938 0.33970 0.34006 0.34059 0.34068 0.34070 0.34073 0.34083 0.34085 0.34092 0.34135 0.34174 0.34270 0.34313 0.34390 0.34554 0.35887 RFO step: Lambda=-2.45092151D-07. 1 2 3 0.00206852 0.00000156 0.00000000 0.00000051 0.00000001 0.00000001 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 R29 R30 R31 R32 R33 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D62 D63 D64 D65 D66 D67 4.23035 3.70097 4.22944 3.69708 4.38410 4.37443 4.26865 4.27651 4.33186 2.90664 2.92226 2.90708 2.90749 2.92327 2.90657 2.08600 2.09268 2.08703 2.08745 2.08768 2.09154 2.08655 2.09310 2.08530 2.08615 2.09309 2.08742 2.08750 2.08833 2.09171 2.08683 2.09337 2.08524 1.82457 1.82498 1.90005 1.86893 1.86702 1.88398 1.90333 1.86229 1.90605 1.77908 1.90415 1.95515 1.95767 1.95249 1.90314 1.77438 1.91172 1.95788 1.95792 1.94933 1.94406 1.90936 1.93865 1.89197 1.89382 1.88443 1.94931 1.94962 1.89739 1.89883 1.88296 1.88342 1.94428 1.90706 1.94585 1.88274 1.88999 1.89213 1.94420 1.91127 1.93764 1.89161 1.89335 1.88419 1.94556 1.95151 1.89633 1.90064 1.88531 1.88228 1.94308 1.90433 1.94938 1.88221 1.89044 1.89256 1.50015 1.00818 3.07903 -1.13716 1.47385 1.08825 -3.12461 -1.06039 1.30336 1.53029 1.51266 -1.41910 -1.45496 1.02675 3.11806 -1.08655 -0.93073 1.16057 -3.04404 3.13984 -1.05204 1.02653 1.06625 -1.06490 -3.14130 3.10183 0.97067 -1.10572 -0.96595 -3.09710 1.10969 1.12400 -3.08069 -0.98955 -0.99018 1.08832 -3.10373 3.07896 -1.12573 0.96541 1.02135 3.11356 -1.09075 -0.93026 1.16195 -3.04236 -3.14103 -1.04882 1.03006 1.09253 -1.03961 -3.11506 3.12330 0.99115 -1.08429 -0.94450 -3.07664 1.13110 1.14828 -3.05956 -0.96746 -0.96760 1.10774 -3.08334 3.10021 -1.10763 0.98447 0.00006 -0.00004 0.00008 -0.00003 -0.00008 -0.00004 -0.00006 -0.00007 0.00018 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00015 0.00004 -0.00005 -0.00001 -0.00011 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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-0.00011 -0.00002 0.00000 0.00007 -0.00001 -0.00001 -0.00006 -0.00001 0.00003 0.00006 -0.00005 -0.00040 -0.00042 -0.00039 0.00035 -0.00062 -0.00061 -0.00059 -0.00079 0.00081 -0.00022 -0.00030 0.00019 0.00005 0.00009 0.00003 0.00005 0.00009 0.00003 0.00014 0.00018 0.00012 0.00017 0.00017 0.00021 0.00021 0.00021 0.00025 0.00008 0.00008 0.00012 -0.00040 -0.00046 -0.00043 -0.00046 -0.00052 -0.00049 -0.00036 -0.00043 -0.00040 0.00030 0.00035 0.00032 0.00033 0.00038 0.00035 0.00035 0.00039 0.00037 0.00020 0.00019 0.00016 0.00021 0.00019 0.00016 0.00015 0.00014 0.00011 -0.00064 -0.00067 -0.00064 -0.00067 -0.00069 -0.00066 -0.00065 -0.00068 -0.00065 0.00028 -0.00025 0.00034 -0.00016 -0.00018 -0.00009 -0.00036 -0.00034 0.00078 0.00007 0.00005 0.00004 0.00006 0.00007 0.00003 -0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00004 -0.00003 0.00001 0.00012 -0.00040 0.00013 -0.00001 0.00010 -0.00045 -0.00010 -0.00010 -0.00006 0.00011 0.00007 -0.00012 0.00010 0.00018 -0.00005 0.00010 -0.00007 -0.00007 -0.00007 0.00004 -0.00003 -0.00011 0.00008 -0.00002 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00007 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00007 0.00003 -0.00003 -0.00011 0.00005 0.00004 0.00003 -0.00013 -0.00001 0.00010 0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00010 0.00014 0.00054 0.00006 0.00007 0.00020 -0.00078 -0.00037 -0.00040 -0.00046 0.00021 0.00036 -0.00055 0.00032 0.00034 -0.00038 -0.00028 -0.00030 -0.00029 -0.00019 -0.00021 -0.00039 -0.00029 -0.00031 -0.00009 -0.00006 -0.00002 -0.00021 -0.00017 -0.00014 -0.00022 -0.00019 -0.00015 -0.00031 -0.00039 -0.00033 -0.00018 -0.00026 -0.00020 -0.00027 -0.00035 -0.00028 -0.00020 -0.00015 -0.00020 -0.00021 -0.00016 -0.00021 0.00000 0.00005 0.00000 -0.00025 -0.00020 -0.00028 -0.00010 -0.00005 -0.00013 -0.00030 -0.00026 -0.00034 0.00047 0.00045 0.00062 0.00023 0.00020 0.00037 0.00043 0.00041 0.00058 0.00035 -0.00031 0.00040 -0.00029 -0.00015 -0.00008 -0.00058 -0.00054 0.00102 0.00012 0.00005 0.00007 0.00009 0.00007 0.00004 0.00000 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00008 0.00000 -0.00045 0.00009 0.00011 0.00010 -0.00067 -0.00020 -0.00006 -0.00007 0.00019 0.00005 -0.00019 0.00010 0.00019 -0.00009 0.00016 -0.00005 -0.00013 -0.00006 0.00006 -0.00004 -0.00011 0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00011 -0.00004 0.00015 -0.00002 -0.00003 -0.00005 -0.00002 -0.00008 0.00007 0.00011 0.00003 -0.00004 -0.00015 0.00008 0.00005 0.00003 -0.00009 0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00002 0.00000 -0.00008 -0.00003 -0.00006 0.00020 0.00049 -0.00034 -0.00035 -0.00019 -0.00043 -0.00099 -0.00101 -0.00105 -0.00058 0.00117 -0.00077 0.00002 0.00053 -0.00032 -0.00019 -0.00027 -0.00023 -0.00010 -0.00018 -0.00025 -0.00011 -0.00020 0.00008 0.00012 0.00019 0.00000 0.00003 0.00011 -0.00014 -0.00011 -0.00003 -0.00071 -0.00085 -0.00076 -0.00064 -0.00079 -0.00069 -0.00063 -0.00077 -0.00068 0.00010 0.00020 0.00012 0.00012 0.00022 0.00014 0.00035 0.00045 0.00037 -0.00004 -0.00001 -0.00012 0.00011 0.00014 0.00004 -0.00015 -0.00012 -0.00023 -0.00017 -0.00022 -0.00002 -0.00044 -0.00049 -0.00029 -0.00022 -0.00027 -0.00007 4.23070 3.70066 4.22984 3.69679 4.38394 4.37436 4.26806 4.27597 4.33289 2.90676 2.92231 2.90715 2.90758 2.92335 2.90661 2.08599 2.09268 2.08707 2.08742 2.08770 2.09155 2.08658 2.09311 2.08529 2.08615 2.09307 2.08745 2.08752 2.08830 2.09175 2.08685 2.09335 2.08524 1.82465 1.82499 1.89959 1.86902 1.86713 1.88408 1.90266 1.86209 1.90599 1.77901 1.90435 1.95520 1.95747 1.95259 1.90334 1.77429 1.91188 1.95783 1.95779 1.94927 1.94411 1.90932 1.93854 1.89207 1.89381 1.88444 1.94931 1.94965 1.89728 1.89879 1.88311 1.88340 1.94425 1.90701 1.94583 1.88266 1.89006 1.89225 1.94424 1.91123 1.93748 1.89170 1.89340 1.88423 1.94548 1.95152 1.89632 1.90065 1.88530 1.88236 1.94306 1.90433 1.94930 1.88217 1.89037 1.89276 1.50064 1.00784 3.07869 -1.13735 1.47342 1.08726 -3.12561 -1.06145 1.30278 1.53146 1.51189 -1.41908 -1.45443 1.02642 3.11787 -1.08683 -0.93096 1.16048 -3.04422 3.13959 -1.05215 1.02634 1.06634 -1.06478 -3.14110 3.10182 0.97071 -1.10561 -0.96609 -3.09721 1.10965 1.12329 -3.08154 -0.99031 -0.99082 1.08753 -3.10442 3.07833 -1.12651 0.96473 1.02145 3.11375 -1.09063 -0.93014 1.16217 -3.04222 -3.14068 -1.04838 1.03042 1.09249 -1.03962 -3.11517 3.12341 0.99130 -1.08426 -0.94465 -3.07676 1.13087 1.14811 -3.05978 -0.96748 -0.96805 1.10725 -3.08363 3.09999 -1.10790 0.98440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000027 0.007599 0.002069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.996637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 9 4 10 5 6 7 8 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 2.2386 1.9585 2.2381 1.9564 2.32 2.3149 2.2589 2.263 2.2923 1.5381 1.5464 1.5384 1.5386 1.5469 1.5381 1.1039 1.1074 1.1044 1.1046 1.1048 1.1068 1.1042 1.1076 1.1035 1.1039 1.1076 1.1046 1.1047 1.1051 1.1069 1.1043 1.1078 1.1035 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 4 1 2 3 4 5 6 1 1 1 11 11 12 2 2 2 14 14 15 9 9 9 17 17 18 9 9 9 20 20 21 9 9 9 23 23 24 10 10 10 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 1 2 3 4 5 6 7 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 5 6 7 8 8 7 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 104.5402 104.5639 108.8646 107.0815 106.9721 107.944 109.0529 106.7012 109.2084 101.9336 109.1 112.0219 112.166 111.8693 109.0421 101.6647 109.5335 112.1781 112.1806 111.6883 111.3862 109.3982 111.0766 108.4018 108.5081 107.9697 111.6873 111.7052 108.7124 108.795 107.8856 107.9121 111.3991 109.2667 111.489 107.873 108.2887 108.4113 111.3946 109.5077 111.0184 108.3814 108.481 107.9564 111.4726 111.8131 108.6519 108.8984 108.0205 107.8466 111.3302 109.1099 111.6913 107.8425 108.3141 108.436 -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 = -0.0001|-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 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 D62 D63 D64 D65 D66 9 3 3 3 10 4 4 4 1 2 3 4 5 1 1 1 12 12 12 13 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 2 2 2 15 15 15 16 16 16 2 2 2 14 14 14 16 16 16 2 2 2 14 14 14 15 15 1 1 1 1 2 2 2 2 3 4 5 6 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 9 9 9 4 10 10 10 5 6 7 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 11 12 13 6 14 15 16 7 8 8 7 6 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 85.9522 57.7646 176.4155 -65.1545 84.4452 62.3522 -179.0267 -60.756 74.6768 87.6793 86.6693 -81.3084 -83.3629 58.8284 178.6514 -62.2549 -53.327 66.496 -174.4104 179.8994 -60.2776 58.8161 61.0919 -61.0142 -179.983 177.7216 55.6155 -63.3533 -55.3448 -177.4509 63.5803 64.4005 -176.5105 -56.6969 -56.7329 62.356 -177.8304 176.4114 -64.4997 55.3139 58.519 178.3936 -62.4955 -53.3 66.5746 -174.3145 -179.9677 -60.0931 59.0178 62.5976 -59.5651 -178.4795 178.9516 56.7889 -62.1254 -54.1157 -176.2784 64.8073 65.7916 -175.2999 -55.4312 -55.4397 63.4688 -176.6625 177.629 -63.4625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 352.60559999999987 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34SSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.839429 0.000000 2.053164 5.384429 0.000000 6.758154 2.053786 5.672347 0.000000 3.267747 5.680009 2.050953 5.727530 0.000000 5.672882 3.269595 4.138270 2.051246 4.210466 0.000000 4.209926 4.147351 3.263686 4.214194 2.050731 3.261231 0.000000 5.726856 4.221505 4.213270 3.273803 3.270538 2.050492 2.051173 0.000000 1.808827 7.621434 2.999358 8.397434 3.982805 7.083295 5.478814 6.958381 0.000000 6.076874 1.807966 5.744466 3.010901 6.604369 3.995189 5.473949 5.493274 7.822782 0.000000 2.718950 8.162847 3.257365 8.751654 4.665910 7.280587 6.288984 7.435539 1.531338 8.111381 0.000000 2.713494 8.425695 4.396963 9.464393 5.280315 8.346927 6.571528 8.226908 1.531363 8.559770 2.513494 0.000000 2.719013 8.109032 3.260170 8.673520 3.443106 7.221453 5.194963 6.684334 1.531328 8.594630 2.514911 2.513516 0.000000 7.582697 2.718269 7.107545 3.271597 7.898359 4.679397 6.647446 6.307829 9.310115 1.531353 9.518714 10.072073 10.065347 0.000000 5.973391 2.712727 6.159141 4.405665 7.151391 5.291068 6.131522 6.581390 7.704792 1.531278 8.086523 8.179724 8.639455 2.513406 0.000000 5.436534 2.718180 4.845243 3.274299 6.017794 3.461426 5.304215 5.210355 7.051175 1.531309 7.097473 7.932996 7.866550 2.514941 2.513452 0.000000 2.886404 8.003984 3.597956 8.705047 5.300494 7.367673 6.705411 7.795924 2.191734 7.722427 1.096588 2.813268 3.482211 9.097490 7.591424 6.677616 0.000000 3.699618 9.254771 4.263618 9.824048 5.477389 8.301837 7.218599 8.373311 2.166513 9.199789 1.097455 2.711121 2.817482 10.602421 9.141660 8.171237 1.759455 0.000000 3.030253 7.974136 2.811870 8.310830 4.226758 6.678645 5.947744 6.846533 2.212446 7.961105 1.094371 3.491725 2.744714 9.305645 8.140981 6.839666 1.776570 1.747773 0.000000 2.928301 8.319160 4.737595 9.469158 5.290347 8.489954 6.382209 8.199685 2.189130 8.617540 3.481672 1.096512 2.764998 10.146855 8.172903 8.169981 3.819289 3.734447 4.361256 0.000000 2.923983 8.350052 4.734300 9.514852 5.913558 8.521992 7.039392 8.641294 2.189578 8.273897 2.769784 1.096374 3.481865 9.761096 7.755963 7.651213 2.623312 3.036896 3.816571 1.775133 0.000000 3.704154 9.486998 5.175977 10.454378 5.971099 9.236402 7.432680 9.050930 2.177029 9.612657 2.773180 1.096537 2.777777 11.117318 9.249078 8.924361 3.187218 2.514768 3.758290 1.764056 1.763433 0.000000 3.089080 8.015459 2.884183 8.321688 2.923447 6.698160 4.886233 6.118629 2.208829 8.534527 2.694841 3.480495 1.093398 9.945066 8.768823 7.704064 3.718600 3.048956 2.468003 3.825935 4.351916 3.720897 0.000000 3.690615 9.201371 4.295077 9.763514 4.427629 8.273984 6.224866 7.690133 2.162376 9.658345 2.857182 2.666202 1.098031 11.133220 9.656530 8.904550 3.866476 2.723341 3.192973 2.959943 3.701514 2.476321 1.737032 0.000000 2.855189 7.846492 3.535111 8.494709 3.227144 7.187247 4.744955 6.432426 2.198471 8.521762 3.481179 2.860448 1.096155 10.003828 8.535246 7.971293 4.343006 3.854298 3.732630 2.674548 3.855287 3.256156 1.789134 1.754617 0.000000 8.193424 2.887854 7.831050 3.611739 8.448083 5.312995 7.006437 6.726041 9.966346 2.191674 10.300772 10.656130 10.681227 1.096636 2.811154 3.482376 9.907034 11.390051 10.136235 10.631550 10.356470 11.725607 10.609821 11.756934 10.522473 0.000000 8.006096 3.699280 7.625465 4.277516 8.628980 5.491118 7.535215 7.235927 9.679477 2.166835 9.771792 10.380359 10.559205 1.097414 2.713580 2.815587 9.239938 10.831442 9.593212 10.524138 9.966485 11.406741 10.467573 11.599520 10.576757 1.759682 0.000000 7.950212 3.025543 7.193792 2.823651 7.891505 4.238519 6.640593 5.966162 9.636003 2.211529 9.768445 10.531045 10.293403 1.094519 3.491432 2.745801 9.406555 10.849482 9.435260 10.650942 10.290314 11.551361 10.057915 11.368118 10.263759 1.776569 1.748710 0.000000 5.013971 2.927667 5.447720 4.743913 6.483735 5.299202 5.630877 6.387866 6.732840 2.189091 7.202218 7.132759 7.698166 3.481692 1.096660 2.764856 6.728750 8.242481 7.345178 7.097055 6.711978 8.207869 7.909191 8.693205 7.579291 3.817784 3.736493 4.360725 0.000000 6.695438 2.923554 6.981413 4.740809 7.775455 5.921648 6.555753 7.048540 8.448852 2.189743 8.958597 8.832840 9.329480 2.769934 1.096523 3.482017 8.498305 10.007074 9.057933 8.710253 8.423294 9.917041 9.509219 10.345823 9.119490 2.621018 3.040785 3.815608 1.775341 0.000000 6.454269 3.703293 6.693992 5.187238 7.904925 5.984870 7.054553 7.443814 8.093569 2.176924 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352.60559999999987 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34SSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215260 0.000000 2.238604 5.411489 0.000000 6.570044 2.238124 5.990395 0.000000 3.708373 5.953140 2.319965 6.202942 0.000000 5.875106 3.662150 4.568939 2.314851 4.661559 0.000000 4.522126 4.523855 3.680245 4.628428 2.258871 3.654815 0.000000 6.138235 4.722734 4.757570 3.702394 3.706468 2.263030 2.292323 0.000000 1.958468 7.148378 3.323907 8.490225 4.465327 7.612686 5.829172 7.618404 0.000000 5.185383 1.956408 5.528150 3.322476 6.755735 4.393047 5.868903 6.013819 7.079329 0.000000 2.860703 7.964635 3.550711 9.124550 5.072748 8.020978 6.729812 8.238001 1.538130 7.619370 0.000000 2.734853 7.495570 4.647121 9.139995 5.765036 8.602393 6.794571 8.692923 1.546396 7.331868 2.557522 0.000000 2.858995 7.711686 3.647653 8.894279 3.939897 7.868179 5.471828 7.425419 1.538362 7.986185 2.553017 2.555415 0.000000 6.708785 2.856382 6.952470 3.607127 8.143506 5.093975 7.110043 6.907855 8.584563 1.538580 9.057342 8.789864 9.521343 0.000000 4.772615 2.728427 5.735280 4.644380 7.076600 5.643678 6.347038 6.980187 6.514819 1.546930 7.164472 6.458928 7.535948 2.560687 0.000000 4.666855 2.864524 4.579080 3.595504 6.096143 3.817175 5.636383 5.642441 6.508219 1.538088 6.789625 7.006587 7.457573 2.553382 2.552900 0.000000 3.031710 7.838100 3.891005 9.068290 5.747442 8.097996 7.228826 8.603423 2.196049 7.230864 1.103862 2.775682 3.517192 8.595247 6.712754 6.376885 0.000000 3.857192 9.026158 4.541777 10.208033 5.825627 9.068910 7.592520 9.171848 2.173392 8.696924 1.107400 2.851465 2.797682 10.132764 8.176118 7.887059 1.793496 0.000000 3.059805 7.914486 2.974682 8.818318 4.491941 7.476221 6.340220 7.659557 2.192565 7.627951 1.104409 3.519035 2.810702 9.050180 7.395269 6.645198 1.792267 1.789049 0.000000 2.896760 7.141207 4.946860 8.893780 5.756984 8.549972 6.480814 8.504457 2.207722 7.188563 3.524112 1.104628 2.795373 8.646752 6.246681 7.074950 3.796286 3.860648 4.372422 0.000000 2.896253 7.330898 4.897259 9.054268 6.351072 8.648293 7.265927 9.015192 2.208042 6.899307 2.800571 1.104752 3.522834 8.285094 5.926860 6.582122 2.562981 3.205723 3.799139 1.796393 0.000000 3.756003 8.597308 5.479438 10.225709 6.479582 9.613732 7.670550 9.614406 2.171296 8.425736 2.816542 1.106797 2.815754 9.873091 7.525158 8.071268 3.126814 2.661595 3.841884 1.787783 1.788184 0.000000 3.082981 7.688412 3.115879 8.608113 3.145497 7.338540 4.981598 6.786305 2.196638 8.033711 2.799568 3.521055 1.104156 9.556036 7.793470 7.369681 3.820143 3.134804 2.604763 3.805617 4.376736 3.835035 0.000000 3.854405 8.795690 4.634023 10.001582 4.871321 8.941757 6.491795 8.448835 2.172062 9.020761 2.812703 2.830278 1.107621 10.551617 8.499096 8.478767 3.819523 2.602081 3.181626 3.172777 3.845281 2.638945 1.787924 0.000000 3.011091 7.367393 4.011416 8.637225 3.908316 7.802877 5.062838 7.191340 2.197264 7.857430 3.517330 2.789286 1.103493 9.392724 7.360387 7.522673 4.368722 3.817807 3.817691 2.574206 3.805113 3.151596 1.789288 1.793484 0.000000 7.258901 3.024160 7.698182 3.977621 8.741184 5.786594 7.517106 7.410533 9.123214 2.196613 9.726091 9.195934 10.022567 1.103943 2.779464 3.517562 9.285600 10.782660 9.796204 8.937464 8.700095 10.276349 10.129446 11.047733 9.790190 0.000000 7.033056 3.854364 7.335824 4.587895 8.767549 5.833687 7.947728 7.767628 8.819967 2.175361 9.149111 8.969686 9.888258 1.107617 2.857432 2.798477 8.566994 10.202818 9.173903 8.925930 8.349355 10.019802 9.956542 10.876458 9.853125 1.793507 0.000000 7.214144 3.056587 7.130217 3.042837 8.179390 4.573160 7.060618 6.504594 9.128918 2.192382 9.554868 9.486313 9.979081 1.104615 3.521182 2.811976 9.146332 10.650967 9.427839 9.366149 9.046474 10.578222 9.898681 11.037437 9.866567 1.792194 1.789238 0.000000 3.738603 2.902161 4.928861 4.917482 6.268857 5.577812 5.720441 6.662714 5.455511 2.205519 6.197228 5.396609 6.456863 3.525181 1.104658 2.779562 5.821284 7.194029 6.475223 5.166385 4.933210 6.474479 6.759012 7.412264 6.270926 3.803991 3.859917 4.371727 0.000000 5.493308 2.875637 6.593260 4.917122 7.718779 6.252302 6.756350 7.441534 7.185441 2.210127 7.975932 6.980382 8.128121 2.815048 1.105094 3.521681 7.566441 8.951623 8.272972 6.617136 6.480922 8.026639 8.453830 9.077038 7.824789 2.579908 3.227214 3.810096 1.797855 0.000000 5.166925 3.749960 6.188676 5.478142 7.782978 6.365221 7.270556 7.861375 6.765041 2.171041 7.237425 6.620197 7.944207 2.809191 1.106886 2.822077 6.631340 8.216855 7.520319 6.537385 5.927446 7.635809 8.244746 8.845760 7.882355 3.114432 2.657126 3.836820 1.789409 1.787788 0.000000 5.351861 3.103332 4.818114 3.067605 6.141543 3.093099 5.595040 5.161019 7.191299 2.195641 7.406447 7.847745 8.022192 2.789047 3.519428 1.104301 7.061822 8.509310 7.113348 7.933297 7.498058 8.903710 7.795040 9.062878 8.104828 3.812835 3.117641 2.594567 3.797958 4.377032 3.834200 0.000000 5.042494 3.856114 5.077074 4.601516 6.857093 4.763477 6.628706 6.658167 6.733202 2.169899 6.827843 7.147293 7.843650 2.819849 2.816071 1.107762 6.252954 7.893359 6.733356 7.334053 6.577700 8.166116 7.809060 8.801101 8.016660 3.823447 2.610713 3.196289 3.137096 3.838881 2.632829 1.787808 0.000000 3.613243 3.010978 3.511998 3.910360 5.118887 3.683569 4.893362 5.209905 5.461114 2.199534 5.776783 6.060074 6.370846 3.518870 2.797304 1.103462 5.453527 6.881026 5.615678 6.157623 5.728156 7.120972 6.266634 7.396539 6.463335 4.370971 3.824445 3.814016 2.568482 3.806866 3.178159 1.789668 1.793851 0.000000 0.2694296 0.1462109 0.1065311 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= 240 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 59722 LenC2= 10458 LenP2D= 27978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.56D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3498.54041428759 -3498.34939971392 0.191014573668 -3498.77636130381 -0.426961589891 -3498.89237606992 -0.116014766107 -3498.96486647674 -0.072490406820 -3498.97151337204 -0.006646895297 -3498.97281370625 -0.001300334216 -3498.97304078539 -0.000227079139 -3498.97304975823 -0.000008972840 -3498.97329751374 -0.000247755512 -3498.97329753669 -0.000000022944 -3498.97329747547 0.000000061222 -3498.97329807622 -0.000000600749 -3498.97329809589 -0.000000019675 -3498.97329809773 -0.000000001839 -3498.97329809780 -0.000000000070 -3498.97329809790 -0.000000000095 -3498.97329810 17 3.491229107975e+03 -1.302649650919e+04 3.671989685271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754133. IVT= 225058 IEndB= 225058 NGot= 4160749568 MDV= 3584885096 LenX= 3584885096 LenY= 3584817055 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.98495252e-01 -1.55116473e+00 -3.20224526e-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 29 30 31 32 33 34 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019546184 -0.056893957 0.050672471 -0.021583535 -0.017594527 0.073318478 0.026965533 -0.020609413 -0.077959029 0.078948991 0.028023266 0.000338916 -0.064752420 0.062381055 0.003687778 -0.024700990 -0.023494467 -0.084291142 0.014002777 -0.023004533 0.085408217 0.013530943 0.087120148 -0.004625838 -0.034952448 0.009592895 -0.016451542 0.009673830 -0.023725730 -0.030987243 -0.009916531 -0.005546086 -0.007307960 0.004087867 -0.005293617 0.006350872 -0.015390293 0.002742333 0.003212604 0.008486367 -0.009724714 -0.002815443 -0.003677300 0.000199082 0.008926744 -0.004788876 -0.012212809 -0.008225008 0.003482053 -0.004504695 0.000174394 -0.007261293 -0.000118702 0.000081081 0.005857900 0.005153729 -0.000576049 0.001462215 0.001272232 0.005788064 0.003169957 -0.005331231 -0.000861226 -0.004578236 0.002566861 -0.003611579 0.006643730 0.003585316 -0.003575448 -0.006891643 -0.001869331 -0.000888225 0.003627475 0.001519310 0.003957350 0.001850072 0.000984681 0.005273844 -0.000291369 -0.006386319 -0.003441214 -0.001184749 0.007464407 -0.001652367 -0.005626872 0.001002094 0.001788135 0.003089620 0.000570293 0.005298992 0.002068251 -0.002265412 -0.005699259 0.002102596 0.007857161 -0.001149528 0.001346389 -0.006762858 -0.002159834 -0.004346195 0.003303536 0.001999995 0.087120148 0.025014847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3499.09511857262 -3499.09516512515 -0.000046552530 -3499.09516205635 0.000003068801 -3499.09516560496 -0.000003548609 -3499.09556965415 -0.000404049193 -3499.09556953201 0.000000122141 -3499.09556826177 0.000001270242 -3499.09557012949 -0.000001867728 -3499.09557026431 -0.000000134818 -3499.09557027134 -0.000000007031 -3499.09557027181 -0.000000000464 -3499.09557027193 -0.000000000125 -3499.09557027194 -0.000000000010 -3499.09557027195 -0.000000000013 -3499.09557027 14 3.488250917856e+03 -1.276937162526e+04 3.545773020773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754133. IVT= 225058 IEndB= 225058 NGot= 4160749568 MDV= 3584885096 LenX= 3584885096 LenY= 3584817055 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.139743 -88.139016 -88.136692 -88.136456 -88.133827 -88.133287 -88.116087 -88.110422 -9.966059 -9.959706 -9.908779 -9.902171 -9.900393 -9.899500 -9.895406 -9.892119 -7.736847 -7.736120 -7.733870 -7.733546 -7.731023 -7.730400 -7.715053 -7.709398 -5.761062 -5.760074 -5.757853 -5.757748 -5.756711 -5.756201 -5.755208 -5.754427 -5.753858 -5.753710 -5.750947 -5.750650 -5.745486 -5.744804 -5.742670 -5.741822 -5.739712 -5.739673 -5.738725 -5.734210 -5.732935 -5.727215 -5.724526 -5.718747 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74118 1.22714 0.98020 1.00696 1.09182 0.91921 1.79415 1.79502 1.80190 0.21230 0.21245 0.21108 0.63439 0.63579 0.72960 0.50381 0.66642 0.79980 0.74119 1.22713 0.98033 1.00679 1.09501 0.91734 1.80535 1.78903 1.79655 0.21048 0.21301 0.21224 0.77624 0.56550 0.65804 0.85769 0.43330 0.65625 0.74126 1.22702 0.98148 1.00626 1.11954 0.90304 1.81017 1.78600 1.79212 0.20993 0.21343 0.21316 0.83744 0.51960 0.59056 0.97742 0.46806 0.64910 0.74126 1.22702 0.98141 1.00636 1.11825 0.90614 1.79164 1.79603 1.80071 0.21333 0.21194 0.21122 0.58297 0.65214 0.71402 0.64912 0.68086 0.76292 0.74127 1.22701 0.98141 1.00651 1.12031 0.90356 1.79349 1.79326 1.80152 0.21274 0.21296 0.21113 0.61208 0.60707 0.72411 0.65853 0.65000 0.78812 0.74127 1.22701 0.98151 1.00639 1.12224 0.90102 1.79888 1.79703 1.79224 0.21178 0.21181 0.21326 0.68667 0.66471 0.59050 0.74092 0.69940 0.65182 0.74128 1.22699 0.98162 1.00632 1.12714 0.89773 1.78877 1.80702 1.79217 0.21291 0.21052 0.21316 0.55745 0.79459 0.59091 0.51400 0.90442 0.64493 0.74127 1.22700 0.98148 1.00648 1.12436 0.90119 1.79433 1.79128 1.80252 0.21246 0.21321 0.21092 0.62670 0.57997 0.73822 0.64021 0.62701 0.80087 1.17459 0.81401 0.72201 0.63812 0.72373 0.87649 0.88659 0.11011 0.07336 0.07111 1.17458 0.81402 0.72184 0.63877 0.88689 0.76588 0.83504 0.07123 0.10456 0.08031 1.17426 0.81431 0.72538 0.67789 0.91428 0.93054 0.85998 0.19894 0.21895 0.11684 1.17426 0.81431 0.72498 0.69094 0.92134 0.87825 0.90431 0.22329 0.14392 0.17916 1.17426 0.81431 0.72547 0.67768 0.90018 0.88102 0.92355 0.17765 0.14186 0.21084 1.17426 0.81430 0.72558 0.67652 0.85796 0.91805 0.92765 0.11502 0.20506 0.21651 1.17426 0.81430 0.72473 0.69281 0.91366 0.87807 0.91219 0.19143 0.15804 0.19744 1.17426 0.81430 0.72504 0.68161 0.92209 0.92374 0.85976 0.20576 0.20688 0.11598 0.50906 0.26134 0.50783 0.27992 0.50703 0.25143 0.50817 0.25437 0.50844 0.25803 0.50623 0.26861 0.50755 0.25740 0.50772 0.28055 0.50843 0.25614 0.50905 0.26079 0.50797 0.28143 0.50743 0.25397 0.50736 0.24768 0.50843 0.25964 0.50644 0.27146 0.50800 0.26277 0.50783 0.28323 0.50699 0.24524 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 29 30 31 32 33 34 S S S S S S S S C C C C C C C C H H H H H H H H H H H H H H H H H H 0.036771 0.058523 -0.045600 -0.047342 -0.045094 -0.038470 -0.011933 -0.019469 -0.090114 -0.093116 -0.631377 -0.654742 -0.626804 -0.630928 -0.656935 -0.629419 0.229594 0.212255 0.241536 0.237456 0.233532 0.225161 0.235047 0.211731 0.235437 0.230167 0.210605 0.238600 0.244965 0.231936 0.222095 0.229230 0.208938 0.247765 0.00000 -1.14493278e+00 -2.00768024e+00 -1.30107263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9101 -5.1030 -0.3307 5.8838 -144.0806 -159.9337 -161.3473 -3.4130 -3.4049 0.0078 11.0400 -4.8132 -6.2268 -3.4130 -3.4049 0.0078 -227.3642 -372.8288 36.7215 -45.4591 -165.8042 6.2571 -50.8350 -118.8448 13.5936 0.8439 -8233.9779 -4991.3265 -994.3404 -414.2256 -128.4633 -464.5460 104.6241 -103.4121 87.9873 -2224.9174 -1613.5330 -998.8388 17.3685 -31.7377 -156.5390 0 -3499.0955703 3.918E-9 4.179E-5 8.2079413,-3.578485,-4.6294562,-2.5374487,-2.5314606,0.0057791 C01 [X(C8H18S8)] -1.1449328 -2.0076802 -0.1301073 @ -0.000059555 -0.000036056 0.000051664 -0.000041220 -0.000090543 0.000031534 0.000027510 0.000108659 -0.000051617 0.000001885 0.000078390 -0.000054518 0.000055100 -0.000061260 -0.000000363 -0.000002739 0.000031826 0.000045387 -0.000177805 -0.000108125 0.000105381 0.000155839 0.000038459 -0.000145211 0.000041326 0.000004438 0.000051603 -0.000009718 0.000056716 0.000009910 -0.000018967 -0.000024692 -0.000044951 0.000013249 -0.000004984 0.000026785 -0.000024267 0.000025638 0.000013853 0.000041459 -0.000040192 -0.000005300 0.000003997 -0.000015906 0.000037411 -0.000024295 -0.000028141 -0.000031367 0.000004223 0.000014477 -0.000001959 0.000008169 0.000005557 0.000009073 0.000004827 0.000010131 0.000004742 0.000006498 -0.000005473 -0.000016346 -0.000001078 0.000002167 0.000002041 -0.000004083 -0.000000034 -0.000009164 -0.000003476 -0.000005082 -0.000003506 0.000007580 -0.000002404 -0.000016304 0.000002486 -0.000006519 -0.000011142 -0.000003273 0.000002831 -0.000005202 -0.000008556 0.000011276 0.000006156 -0.000011831 0.000010807 -0.000000956 0.000001342 0.000006064 -0.000005681 -0.000005828 0.000005392 -0.000012306 -0.000006285 -0.000011557 -0.000005991 -0.000004052 0.000003160 0.000003410 0.000018363 0.000009917 0.000013247 0.000013177 0.000015062 0.000009687 352.60559999999987 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34SSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000081776 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C8H18S8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.60559999999987 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34SSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31143.inp" -scrdir="/scratch/" chk=000081776-Freq.chk nprocshared=8 mem=31GB #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 000081776 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 32 32 32 32 32 32 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000304 0.000081 0.085851 0.028754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.958575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2236.2521142002 260 552 260 97 97 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 34 34 34 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 0 0 0 0 0 0 352.60559999999987 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34SSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215260 0.000000 2.238604 5.411489 0.000000 6.570044 2.238124 5.990395 0.000000 3.708373 5.953140 2.319966 6.202942 0.000000 5.875106 3.662151 4.568940 2.314851 4.661559 0.000000 4.522126 4.523855 3.680245 4.628428 2.258871 3.654815 0.000000 6.138235 4.722735 4.757570 3.702395 3.706467 2.263030 2.292322 0.000000 1.958467 7.148377 3.323906 8.490224 4.465327 7.612686 5.829173 7.618403 0.000000 5.185383 1.956408 5.528150 3.322476 6.755735 4.393047 5.868903 6.013820 7.079329 0.000000 2.860703 7.964636 3.550710 9.124550 5.072748 8.020978 6.729812 8.238001 1.538131 7.619370 0.000000 2.734853 7.495570 4.647120 9.139995 5.765036 8.602393 6.794571 8.692923 1.546396 7.331868 2.557522 0.000000 2.858995 7.711685 3.647653 8.894279 3.939897 7.868179 5.471828 7.425419 1.538362 7.986185 2.553018 2.555415 0.000000 6.708786 2.856382 6.952470 3.607127 8.143506 5.093976 7.110043 6.907856 8.584563 1.538579 9.057342 8.789863 9.521343 0.000000 4.772615 2.728427 5.735279 4.644380 7.076600 5.643678 6.347038 6.980187 6.514818 1.546931 7.164472 6.458928 7.535948 2.560687 0.000000 4.666854 2.864524 4.579080 3.595504 6.096143 3.817175 5.636382 5.642442 6.508218 1.538089 6.789625 7.006586 7.457573 2.553382 2.552900 0.000000 3.031710 7.838099 3.891005 9.068290 5.747442 8.097995 7.228826 8.603423 2.196048 7.230864 1.103861 2.775682 3.517192 8.595247 6.712753 6.376884 0.000000 3.857192 9.026158 4.541776 10.208032 5.825626 9.068909 7.592520 9.171847 2.173392 8.696925 1.107400 2.851465 2.797682 10.132763 8.176117 7.887058 1.793496 0.000000 3.059806 7.914487 2.974682 8.818319 4.491941 7.476221 6.340220 7.659556 2.192565 7.627952 1.104410 3.519035 2.810703 9.050181 7.395270 6.645198 1.792267 1.789049 0.000000 2.896760 7.141208 4.946860 8.893780 5.756984 8.549972 6.480815 8.504457 2.207722 7.188564 3.524112 1.104628 2.795372 8.646753 6.246681 7.074951 3.796286 3.860647 4.372423 0.000000 2.896253 7.330897 4.897258 9.054268 6.351072 8.648292 7.265927 9.015191 2.208041 6.899307 2.800571 1.104752 3.522833 8.285094 5.926860 6.582121 2.562981 3.205723 3.799139 1.796393 0.000000 3.756002 8.597307 5.479437 10.225709 6.479582 9.613731 7.670550 9.614405 2.171296 8.425736 2.816542 1.106797 2.815753 9.873091 7.525158 8.071267 3.126814 2.661595 3.841884 1.787782 1.788184 0.000000 3.082981 7.688413 3.115879 8.608114 3.145498 7.338540 4.981599 6.786305 2.196638 8.033712 2.799568 3.521055 1.104156 9.556036 7.793469 7.369680 3.820142 3.134803 2.604763 3.805617 4.376735 3.835035 0.000000 3.854405 8.795690 4.634022 10.001582 4.871321 8.941756 6.491795 8.448834 2.172062 9.020761 2.812703 2.830279 1.107621 10.551617 8.499096 8.478767 3.819523 2.602081 3.181626 3.172777 3.845281 2.638945 1.787924 0.000000 3.011091 7.367393 4.011416 8.637225 3.908316 7.802877 5.062839 7.191340 2.197264 7.857430 3.517330 2.789286 1.103492 9.392724 7.360386 7.522673 4.368722 3.817807 3.817691 2.574205 3.805113 3.151595 1.789289 1.793484 0.000000 7.258901 3.024159 7.698182 3.977621 8.741184 5.786595 7.517107 7.410534 9.123214 2.196613 9.726091 9.195933 10.022566 1.103943 2.779464 3.517562 9.285600 10.782660 9.796204 8.937464 8.700094 10.276349 10.129446 11.047733 9.790190 0.000000 7.033056 3.854364 7.335823 4.587895 8.767549 5.833687 7.947728 7.767628 8.819967 2.175360 9.149112 8.969686 9.888258 1.107617 2.857432 2.798477 8.566994 10.202818 9.173903 8.925930 8.349355 10.019802 9.956542 10.876458 9.853125 1.793508 0.000000 7.214144 3.056587 7.130217 3.042837 8.179390 4.573160 7.060618 6.504595 9.128918 2.192382 9.554868 9.486313 9.979080 1.104614 3.521182 2.811976 9.146332 10.650967 9.427839 9.366149 9.046473 10.578221 9.898681 11.037437 9.866566 1.792194 1.789238 0.000000 3.738603 2.902161 4.928860 4.917482 6.268857 5.577812 5.720441 6.662714 5.455510 2.205520 6.197228 5.396608 6.456862 3.525181 1.104658 2.779562 5.821283 7.194029 6.475223 5.166385 4.933209 6.474478 6.759011 7.412264 6.270925 3.803991 3.859917 4.371727 0.000000 5.493308 2.875637 6.593260 4.917122 7.718780 6.252302 6.756351 7.441535 7.185441 2.210127 7.975932 6.980381 8.128121 2.815048 1.105094 3.521681 7.566441 8.951623 8.272972 6.617137 6.480921 8.026639 8.453830 9.077037 7.824789 2.579907 3.227215 3.810096 1.797856 0.000000 5.166925 3.749960 6.188676 5.478142 7.782979 6.365221 7.270556 7.861375 6.765041 2.171042 7.237425 6.620197 7.944206 2.809191 1.106886 2.822077 6.631340 8.216855 7.520320 6.537386 5.927445 7.635809 8.244746 8.845759 7.882355 3.114431 2.657126 3.836820 1.789409 1.787787 0.000000 5.351861 3.103332 4.818114 3.067604 6.141543 3.093099 5.595039 5.161018 7.191298 2.195640 7.406447 7.847745 8.022192 2.789048 3.519428 1.104301 7.061822 8.509309 7.113348 7.933297 7.498058 8.903709 7.795040 9.062877 8.104828 3.812835 3.117641 2.594567 3.797957 4.377032 3.834201 0.000000 5.042494 3.856113 5.077074 4.601516 6.857093 4.763477 6.628706 6.658167 6.733202 2.169899 6.827843 7.147292 7.843650 2.819849 2.816072 1.107761 6.252954 7.893359 6.733357 7.334054 6.577700 8.166115 7.809060 8.801101 8.016660 3.823447 2.610713 3.196288 3.137096 3.838881 2.632829 1.787808 0.000000 3.613243 3.010978 3.511997 3.910360 5.118886 3.683569 4.893362 5.209905 5.461113 2.199535 5.776783 6.060074 6.370846 3.518870 2.797304 1.103462 5.453526 6.881026 5.615678 6.157623 5.728156 7.120971 6.266634 7.396538 6.463334 4.370971 3.824446 3.814016 2.568482 3.806867 3.178160 1.789668 1.793851 0.000000 C8H18S8 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 0 0 0 0 0 0 352.60559999999987 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34SSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2694296 0.1462109 0.1065311 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= 13530 NPrTT= 59722 LenC2= 10458 LenP2D= 27978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.56D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3498.68939719984 -3498.48901088105 0.200386318789 -3497.90059899433 0.588411886718 -3498.75561792458 -0.855018930244 -3498.98612451549 -0.230506590908 -3498.96748597003 0.018638545456 -3499.06203732538 -0.094551355347 -3499.08963531439 -0.027597989018 -3499.09496591579 -0.005330601392 -3499.09523943841 -0.000273522621 -3499.09535654957 -0.000117111160 -3499.09537219540 -0.000015645835 -3499.09537694763 -0.000004752233 -3499.09541563886 -0.000038691222 -3499.09541535837 0.000000280492 -3499.09541482876 0.000000529601 -3499.09541606434 -0.000001235577 -3499.09541615211 -0.000000087766 -3499.09541615615 -0.000000004044 -3499.09541615664 -0.000000000494 -3499.09541615674 -0.000000000092 -3499.09541615679 -0.000000000058 -3499.09541615681 -0.000000000012 -3499.09541616 23 3.488251552932e+03 -1.276937299615e+04 3.545773912864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754557. IVT= 225482 IEndB= 225482 NGot= 4160749568 MDV= 3584884672 LenX= 3584884672 LenY= 3584816631 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539407. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.43D+03 1.35D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 7.94D+02 5.10D+00. 102 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.11D+01 6.51D-01. 102 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.37D-02 1.71D-02. 67 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 5.30D-06 1.88D-04. 8 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 4.05D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 4.69D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.316 -20.377 314.414 3.224 -2.347 183.680 721.458 -63.081 815.990 24.325 -36.733 508.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1739.800S 2017-06-13T05:46:22.000+02:00 -88.13974 -88.13902 -88.13666 -88.13642 -88.13382 -88.13328 -88.11608 -88.11042 -9.96605 -9.95970 -9.90878 -9.90218 -9.90039 -9.89950 -9.89540 -9.89212 -7.73685 -7.73612 -7.73384 -7.73352 -7.73102 -7.73039 -7.71505 -7.70940 -5.76106 -5.76008 -5.75783 -5.75772 -5.75671 -5.75621 -5.75520 -5.75442 -5.75383 -5.75368 -5.75094 -5.75064 -5.74549 -5.74481 -5.74264 -5.74179 -5.73971 -5.73967 -5.73871 -5.73421 -5.73293 -5.72721 -5.72452 -5.71875 -0.77169 -0.76606 -0.74438 -0.72382 -0.70214 -0.67737 -0.64043 -0.63836 -0.63421 -0.63345 -0.62782 -0.60681 -0.57750 -0.55089 -0.49214 -0.48601 -0.42434 -0.41843 -0.40902 -0.40846 -0.40261 -0.40223 -0.38591 -0.36924 -0.36329 -0.36103 -0.35572 -0.35108 -0.34039 -0.33636 -0.33069 -0.32947 -0.32466 -0.32141 -0.31660 -0.31432 -0.31021 -0.30862 -0.30464 -0.29291 -0.28803 -0.25252 -0.25086 -0.24364 -0.23511 -0.22865 -0.22212 -0.21849 -0.21273 -0.14200 -0.13641 -0.12857 -0.11482 -0.09774 -0.08910 -0.08194 -0.01770 -0.00849 0.07720 0.08488 0.10044 0.10547 0.10615 0.11089 0.11149 0.11749 0.14816 0.15053 0.15375 0.15551 0.15660 0.15957 0.16086 0.16263 0.16620 0.16754 0.18496 0.19018 0.19177 0.19573 0.22330 0.22541 0.22991 0.23094 0.26747 0.26848 0.27364 0.27476 0.30010 0.30226 0.30326 0.30857 0.33357 0.33757 0.34626 0.35108 0.36611 0.36928 0.37754 0.37871 0.38459 0.40920 0.41988 0.43195 0.44558 0.44843 0.45772 0.46510 0.46932 0.47548 0.47641 0.48252 0.48918 0.50119 0.50481 0.53045 0.53333 0.53725 0.54538 0.55278 0.56391 0.57206 0.58149 0.58900 0.59398 0.60208 0.60482 0.61685 0.61939 0.63180 0.65548 0.67241 0.68053 0.70927 0.72747 0.74666 0.75705 0.76603 0.85534 0.87946 0.91264 0.92496 0.94112 0.94517 0.95392 0.97738 1.04056 1.05006 1.05160 1.06703 1.07509 1.09290 1.12029 1.12822 1.13147 1.13768 1.14350 1.16703 1.20154 1.21398 1.23698 1.24033 1.24724 1.24940 4.98107 4.98348 4.99694 5.02577 5.03069 5.03784 5.05953 5.06669 5.06957 5.08125 5.09764 5.10805 5.11303 5.12059 5.12674 5.13429 5.14529 5.15444 5.15667 5.16413 5.17044 5.18592 5.23017 5.23904 7.08028 7.16584 7.20306 7.23367 7.26175 7.27120 7.33726 7.34566 22.45992 22.46895 22.61353 22.61428 22.62091 22.62269 22.62798 22.63632 191.26542 191.35762 191.41555 191.43243 191.47700 191.47928 191.55867 191.56714 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 29 30 31 32 33 34 S S S S S S S S C C C C C C C C H H H H H H H H H H H H H H H H H H 0.036659 0.058299 -0.045515 -0.047317 -0.045136 -0.038401 -0.011970 -0.019466 -0.090057 -0.092752 -0.631266 -0.654742 -0.626808 -0.630996 -0.656951 -0.629395 0.229577 0.212219 0.241487 0.237459 0.233546 0.225166 0.235034 0.211722 0.235441 0.230159 0.210612 0.238588 0.244968 0.231916 0.222083 0.229194 0.208903 0.247739 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 15 16 S S S S S S S S C C C C C C C C 0.036659 0.058299 -0.045515 -0.047317 -0.045136 -0.038401 -0.011970 -0.019466 -0.090057 -0.092752 0.052017 0.041429 0.055390 0.048363 0.042016 0.056441 0.00000 -1.44874571e+00 1.79662888e+00 1.82723167e-01 3.59316248e+02 -2.03771962e+01 3.14414257e+02 3.22354804e+00 -2.34682343e+00 1.83680029e+02 -10.5689 -7.0730 0.0014 0.0024 0.0034 2.3724 3.9824 13.7930 17.1558 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0884 13.0051 16.8482 20.6488 25.3260 31.5543 44.3971 48.3925 64.3350 81.3275 103.7224 121.5718 143.9711 164.2832 171.1762 175.5572 191.6547 195.4200 210.7227 231.2709 252.4960 258.8924 262.2683 264.8850 271.5260 274.6335 281.4509 283.9552 313.3063 343.1075 343.3676 350.7173 375.2278 382.2822 383.9337 385.2769 391.1879 391.9903 434.1684 434.9757 500.4368 500.6296 784.4933 785.3059 927.7204 928.7466 928.9216 930.6074 954.3794 954.5311 1014.8657 1015.4508 1020.5573 1021.6721 1154.1707 1155.3817 1233.1145 1234.1691 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