Gaussian 09 GINC-KIMIK2021 CBGUSER 000227870 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s2;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24176.inp" -scrdir="/scratch/" chk=000227870.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227870 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 13 13 14 14 14 12 12 13 26 4 5 6 15 7 8 16 17 18 19 20 21 10 22 11 23 10 11 12 24 25 14 27 28 29 30 31 1.2204 1.3964 1.4833 1.0127 1.5176 1.5336 1.5334 1.1219 1.4035 1.4045 1.0955 1.0956 1.0961 1.0966 1.0954 1.0955 1.3964 1.089 1.3954 1.0887 1.4006 1.4009 1.498 1.0917 1.0895 1.527 1.119 1.113 1.0951 1.0979 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 4 4 4 5 5 6 3 3 7 3 3 3 16 16 17 3 3 3 19 19 20 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 1 1 2 2 2 2 14 14 27 13 13 13 29 29 30 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 26 26 5 6 15 6 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 2 9 9 14 27 28 27 28 28 29 30 31 30 31 31 121.1746 121.4952 116.8048 110.4988 110.3761 108.8741 111.4962 107.7405 107.7429 119.6712 121.0169 119.3113 112.003 111.072 111.2359 107.2898 107.3736 107.6447 111.1979 111.141 112.0329 107.6442 107.2493 107.3498 120.4085 120.1469 119.4432 120.4337 119.798 119.7676 120.0729 118.7569 121.1402 119.8858 120.3374 119.7748 119.8813 119.8889 120.2244 121.2418 124.0475 114.6623 111.417 108.8054 108.5152 110.3037 110.6515 107.0184 112.3706 111.4261 110.7671 107.4978 107.4334 107.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 13 13 26 26 12 12 12 26 26 26 5 5 6 6 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 8 8 3 3 7 7 4 4 22 22 4 4 23 23 11 11 12 12 10 10 12 12 10 10 11 11 2 2 2 27 27 27 28 28 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 1 9 1 9 14 27 28 14 27 28 7 8 7 8 7 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 1 2 1 2 29 30 31 29 30 31 29 30 31 -6.1211 176.3104 -177.5405 4.891 -113.0617 8.7631 124.8735 58.7436 -179.4316 -63.3212 -118.7748 61.5066 117.4329 -62.2857 -0.6364 179.645 -64.6601 175.3914 55.5086 58.4839 -61.4646 178.6526 176.5103 56.5617 -63.3211 -55.2806 -175.1835 64.7235 -178.4945 61.6025 -58.4904 63.4806 -56.4224 -176.5154 -179.7855 -0.2181 -0.0621 179.5054 -179.9418 0.3458 0.3386 -179.3738 -0.595 178.8771 179.8345 -0.6934 0.044 -179.1161 179.7565 0.5963 0.9797 -178.4954 179.0119 -0.4632 -0.7052 178.4521 -178.6895 0.4677 -53.3919 124.099 124.6184 -57.8906 -60.5574 60.1589 179.273 178.4902 -60.7936 58.3205 60.2644 -179.0193 -59.9053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6325 LenP2D= 21013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.63D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00295 0.00325 0.00338 0.00411 0.00537 0.00965 0.01444 0.01692 0.01813 0.02049 0.02085 0.02096 0.02105 0.02123 0.02151 0.02311 0.03856 0.04156 0.04613 0.04870 0.05374 0.05471 0.05474 0.05528 0.05543 0.05563 0.05669 0.05707 0.09466 0.12773 0.15596 0.15685 0.15969 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16011 0.16028 0.16041 0.16105 0.16483 0.17088 0.18296 0.21933 0.22026 0.22120 0.23015 0.24214 0.24713 0.25391 0.26702 0.28945 0.29122 0.29553 0.30669 0.31079 0.31418 0.32009 0.32261 0.33922 0.34047 0.34078 0.34118 0.34143 0.34182 0.34212 0.34225 0.34286 0.34442 0.34546 0.34656 0.34946 0.34996 0.35195 0.41678 0.41943 0.45232 0.45273 0.45563 0.46083 0.46671 0.49609 0.85618 RFO step: Lambda=-2.15464521D-08. 1 2 3 0.00213865 0.00000337 0.00000000 0.00000235 0.00000022 0.00000022 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 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 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 D68 D69 D70 D71 2.40652 2.62408 2.78199 1.92828 2.89192 2.93385 2.93356 2.09507 2.68080 2.68355 2.09005 2.08976 2.08772 2.08752 2.08971 2.09006 2.66353 2.07303 2.66366 2.07218 2.67709 2.68402 2.85143 2.06912 2.07375 2.91656 2.08476 2.09362 2.09074 2.08583 2.08914 2.13684 2.08168 2.06439 1.94641 1.94763 1.87523 1.93471 1.87808 1.87806 2.10990 2.11623 2.05703 1.93853 1.92865 1.94150 1.88072 1.88195 1.89040 1.94115 1.92847 1.93885 1.89116 1.88182 1.88030 2.11667 2.08017 2.08634 2.11398 2.09040 2.07876 2.06780 2.05043 2.16473 2.10512 2.12013 2.05790 2.10561 2.06706 2.10981 2.12753 2.12192 2.03364 1.96567 1.84997 1.90959 1.93040 1.92386 1.88122 1.94890 1.92842 1.92278 1.89006 1.88122 1.89076 -0.05636 3.09942 3.05948 -0.06793 -1.99474 0.11831 2.14240 1.17237 -2.99777 -0.97368 -2.05102 1.09831 2.05785 -1.07601 0.00309 -3.13077 -1.10682 3.09003 0.98958 1.07471 -1.01163 -3.11207 3.12397 1.03763 -1.06281 -0.99178 -3.09284 1.10444 3.11056 1.00950 -1.07640 1.06128 -1.03977 -3.12568 -3.13987 -0.00089 -0.00576 3.13322 -3.13986 0.01234 0.00924 -3.12174 -0.00830 3.12480 3.13592 -0.01416 0.00126 -3.10031 3.13231 0.03075 0.01864 -3.11477 3.13835 0.00495 -0.01517 3.08540 -3.13334 -0.03277 -0.30191 2.82555 2.81648 -0.33925 -1.05690 1.04789 3.13647 -3.12336 -1.01858 1.07001 1.08114 -3.09726 -1.00867 -0.00002 0.00001 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0.00039 0.00073 0.00365 0.00349 0.00367 0.00246 0.00231 0.00248 -0.00051 -0.00038 -0.00048 -0.00035 -0.00048 -0.00036 0.00033 0.00035 0.00031 0.00033 0.00035 0.00031 0.00028 0.00030 0.00026 0.00006 0.00005 0.00007 0.00001 0.00001 0.00002 0.00007 0.00007 0.00008 0.00016 0.00020 0.00003 0.00008 -0.00018 -0.00012 -0.00006 0.00000 0.00005 -0.00010 0.00001 -0.00014 -0.00001 -0.00003 -0.00007 -0.00009 -0.00011 0.00003 -0.00031 -0.00016 0.00009 0.00011 0.00030 0.00032 -0.00089 -0.00122 -0.00109 -0.00142 0.00032 0.00029 0.00028 0.00034 0.00031 0.00031 0.00031 0.00029 0.00028 -0.00004 0.00006 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00009 -0.00006 0.00002 -0.00006 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00004 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-0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00003 -0.00001 -0.00007 0.00003 -0.00009 -0.00001 0.00000 0.00017 0.00000 -0.00007 -0.00004 -0.00002 0.00000 -0.00008 -0.00004 0.00015 0.00009 -0.00008 0.00002 -0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00017 -0.00018 -0.00001 -0.00011 0.00012 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00004 0.00014 0.00013 -0.00023 -0.00030 0.00001 0.00025 -0.00011 -0.00009 -0.00001 0.00006 0.00014 0.00001 -0.00094 -0.00061 0.00045 0.00078 0.00623 0.00603 0.00629 0.00486 0.00466 0.00491 -0.00095 -0.00068 -0.00090 -0.00064 -0.00088 -0.00062 0.00016 0.00018 0.00018 0.00010 0.00012 0.00012 0.00009 0.00010 0.00010 0.00005 0.00005 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00035 0.00029 0.00009 0.00004 -0.00023 -0.00024 0.00002 0.00001 -0.00015 -0.00011 -0.00009 -0.00005 -0.00008 -0.00003 -0.00007 -0.00002 0.00008 0.00004 -0.00016 -0.00020 0.00003 -0.00002 0.00029 0.00024 -0.00118 -0.00152 -0.00144 -0.00177 0.00035 0.00030 0.00026 0.00030 0.00025 0.00020 0.00016 0.00011 0.00006 2.40663 2.62402 2.78195 1.92827 2.89187 2.93387 2.93359 2.09507 2.68078 2.68358 2.09004 2.08975 2.08771 2.08752 2.08970 2.09006 2.66358 2.07302 2.66363 2.07218 2.67702 2.68405 2.85134 2.06911 2.07375 2.91673 2.08476 2.09355 2.09070 2.08582 2.08914 2.13676 2.08163 2.06454 1.94650 1.94755 1.87526 1.93467 1.87808 1.87807 2.10992 2.11622 2.05702 1.93854 1.92862 1.94149 1.88072 1.88196 1.89042 1.94115 1.92846 1.93883 1.89117 1.88181 1.88034 2.11669 2.08018 2.08631 2.11398 2.09041 2.07875 2.06781 2.05060 2.16455 2.10511 2.12003 2.05802 2.10561 2.06710 2.10976 2.12751 2.12190 2.03368 1.96581 1.85010 1.90936 1.93010 1.92387 1.88148 1.94879 1.92833 1.92277 1.89013 1.88136 1.89077 -0.05730 3.09881 3.05992 -0.06715 -1.98851 0.12434 2.14869 1.17722 -2.99312 -0.96876 -2.05197 1.09762 2.05695 -1.07665 0.00220 -3.13139 -1.10666 3.09020 0.98976 1.07481 -1.01151 -3.11196 3.12406 1.03773 -1.06271 -0.99173 -3.09279 1.10447 3.11057 1.00952 -1.07641 1.06132 -1.03974 -3.12567 -3.13952 -0.00060 -0.00566 3.13326 -3.14009 0.01210 0.00926 -3.12173 -0.00845 3.12470 3.13582 -0.01421 0.00117 -3.10034 3.13224 0.03072 0.01872 -3.11472 3.13819 0.00475 -0.01514 3.08538 -3.13306 -0.03253 -0.30309 2.82403 2.81504 -0.34103 -1.05655 1.04819 3.13673 -3.12307 -1.01833 1.07021 1.08131 -3.09714 -1.00861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.010392 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.505272e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 13 13 14 14 14 12 12 13 26 4 5 6 15 7 8 16 17 18 19 20 21 10 22 11 23 10 11 12 24 25 14 27 28 29 30 31 1.2735 1.3886 1.4722 1.0204 1.5303 1.5525 1.5524 1.1087 1.4186 1.4201 1.106 1.1059 1.1048 1.1047 1.1058 1.106 1.4095 1.097 1.4095 1.0966 1.4167 1.4203 1.5089 1.0949 1.0974 1.5434 1.1032 1.1079 1.1064 1.1038 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 4 4 4 5 5 6 3 3 7 3 3 3 16 16 17 3 3 3 19 19 20 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 1 1 2 2 2 2 14 14 27 13 13 13 29 29 30 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 26 26 5 6 15 6 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 2 9 9 14 27 28 27 28 28 29 30 31 30 31 31 122.432 119.2713 118.2809 111.5212 111.5908 107.443 110.851 107.6061 107.6048 120.8885 121.2508 117.8593 111.0695 110.5037 111.2396 107.7572 107.8276 108.3118 111.2198 110.4931 111.0878 108.3556 107.8202 107.7334 121.2763 119.1849 119.5386 121.1221 119.7712 119.104 118.4763 117.4809 124.0299 120.6146 121.4747 117.909 120.6424 118.434 120.8832 121.8987 121.5772 116.519 112.6247 105.9956 109.4116 110.6035 110.2291 107.7861 111.6636 110.4904 110.1673 108.2927 107.7857 108.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 13 13 26 26 12 12 12 26 26 26 5 5 6 6 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 8 8 3 3 7 7 4 4 22 22 4 4 23 23 11 11 12 12 10 10 12 12 10 10 11 11 2 2 2 27 27 27 28 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 1 9 1 9 14 27 28 14 27 28 7 8 7 8 7 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 1 2 1 2 29 30 31 29 30 31 29 30 -3.2293 177.5835 175.295 -3.8922 -114.2901 6.7785 122.7507 67.1716 -171.7598 -55.7876 -117.5148 62.9283 117.9063 -61.6507 0.1769 -179.38 -63.416 177.0454 56.6988 61.5765 -57.9621 -178.3087 178.9906 59.452 -60.8946 -56.8248 -177.2065 63.2797 178.222 57.8403 -61.6734 60.8071 -59.5746 -179.0883 -179.9013 -0.0511 -0.3297 179.5204 -179.9007 0.7071 0.5294 -178.8628 -0.4756 179.0381 179.6747 -0.8116 0.0719 -177.6345 179.4681 1.7617 1.0677 -178.4629 179.8141 0.2834 -0.8694 176.7804 -179.5274 -1.8776 -17.2982 161.8918 161.3722 -19.4378 -60.5559 60.0395 179.7065 -178.9556 -58.3602 61.3068 61.9449 -177.4597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s2;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281945 0.000000 6.560964 6.551919 0.000000 5.071297 5.066818 1.517649 0.000000 7.447312 6.985167 1.533554 2.507009 0.000000 7.143483 7.348168 1.533416 2.505032 2.535069 0.000000 4.373017 4.716411 2.526260 1.403525 3.577223 3.565254 0.000000 4.709561 4.370286 2.544090 1.404452 3.095465 3.099646 2.423298 0.000000 2.404315 2.437205 4.322316 2.804732 5.070711 5.069594 2.420906 2.420182 0.000000 3.033375 3.528901 3.814972 2.429776 4.743883 4.731417 1.396391 2.797954 1.400641 0.000000 3.504444 3.049502 3.826255 2.430034 4.389167 4.391775 2.798471 1.395406 1.400852 2.427055 0.000000 1.220417 1.396440 5.819803 4.302369 6.530281 6.517704 3.782355 3.801419 1.498041 2.494956 2.525264 0.000000 2.809027 1.483323 8.027743 6.534942 8.459540 8.781714 6.123770 5.807087 3.833147 4.856782 4.450010 2.508939 0.000000 3.857623 2.487217 8.698863 7.248564 9.041057 9.298053 7.087032 6.278090 4.696401 5.923332 4.925330 3.523859 1.527026 0.000000 6.895789 7.078035 1.121900 2.159514 2.158458 2.158369 2.580216 3.451578 4.796859 3.975545 4.589537 6.259540 8.539705 9.357203 0.000000 7.485470 6.821773 2.193321 2.818567 1.095470 2.798509 4.084381 2.881215 5.095283 5.068811 4.156825 6.496944 8.263464 8.669385 3.092733 0.000000 8.485111 8.078075 2.181821 3.465487 1.095612 2.807887 4.458439 4.128863 6.128598 5.712652 5.456838 7.599958 9.553137 10.131582 2.476465 1.764607 0.000000 7.320664 6.685759 2.184262 2.735212 1.096125 3.493791 3.508163 3.364058 4.961079 4.569639 4.456451 6.351703 8.139879 8.816517 2.523737 1.765970 1.769150 0.000000 6.779906 7.319344 2.184045 2.730565 3.493950 1.096629 3.485893 3.368399 4.956752 4.545597 4.458311 6.327053 8.702013 9.260203 2.524437 3.804216 3.818736 4.341141 0.000000 8.208445 8.406615 2.182424 3.464272 2.809903 1.095428 4.448201 4.132715 6.127606 5.701588 5.459365 7.588602 9.851069 10.371013 2.476435 3.166283 2.638876 3.819606 1.769402 0.000000 7.173612 7.204884 2.193607 2.817139 2.798997 1.095521 4.073883 2.886239 5.094439 5.057072 4.159991 6.484172 8.603606 8.945766 3.092949 2.616461 3.164391 3.805087 1.765008 1.765179 0.000000 5.094803 5.611064 2.727897 2.165905 3.818220 3.797838 1.089034 3.413534 3.404765 2.151965 3.887475 4.646027 6.969316 8.032315 2.306734 4.555702 4.509931 3.697046 3.660342 4.491478 4.538364 0.000000 5.606874 5.091963 2.750636 2.162738 2.969352 2.974762 3.410734 1.088700 3.406058 3.886622 2.154280 4.677154 6.473470 6.732955 3.826188 2.407557 3.905069 3.446163 3.452052 3.910382 2.414840 4.315212 0.000000 2.883602 3.755140 4.689001 3.420511 5.645825 5.621816 2.163757 3.889568 2.161581 1.091747 3.414550 2.688492 4.884722 6.131997 4.649139 6.066170 6.561986 5.382881 5.338030 6.539996 6.043390 2.483182 4.978182 0.000000 3.720009 2.922976 4.698884 3.415737 5.103678 5.101422 3.887886 2.156251 2.164724 3.415471 1.089517 2.745238 4.147834 4.293493 5.558577 4.666485 6.155747 5.205671 5.199212 6.154292 4.664232 4.976864 2.478876 4.315038 0.000000 3.190736 1.012736 6.254933 4.845910 6.479071 7.115431 4.701736 4.048612 2.600387 3.718191 2.844023 2.110293 2.140264 2.782545 6.858291 6.230553 7.568569 6.130794 7.236445 8.141881 6.910281 5.637551 4.652553 4.134348 2.633516 0.000000 2.352533 2.126631 8.376284 6.859918 8.980894 9.064375 6.295895 6.243813 4.060560 4.943699 4.877966 2.576222 1.119012 2.184001 8.809336 8.864092 10.066293 8.707632 8.851947 10.143724 8.951611 7.068789 6.990661 4.791702 4.679096 3.024471 0.000000 3.583841 2.118359 8.523244 7.062426 8.843393 9.418908 6.575008 6.432296 4.464513 5.326035 5.147345 3.245744 1.112969 2.183873 8.972454 8.691296 9.924383 8.394804 9.403472 10.460953 9.294657 7.343695 7.120056 5.249159 4.930323 2.516768 1.794411 0.000000 4.590489 2.781198 8.627974 7.247576 8.787322 9.267758 7.237948 6.195867 4.931787 6.196407 4.936214 3.998586 2.191777 1.095081 9.350451 8.329992 9.862138 8.528621 9.356374 10.310013 8.851297 8.215745 6.529586 6.529320 4.214922 2.666415 3.112945 2.553894 0.000000 3.703211 2.765222 8.460045 7.028062 8.899673 8.888655 6.963399 5.978665 4.549298 5.850492 4.634227 3.461108 2.182218 1.097904 9.170868 8.484770 9.978943 8.808253 8.786352 9.968932 8.473073 7.948890 6.367851 6.148577 3.899779 3.122454 2.542602 3.105302 1.768497 0.000000 4.561202 3.439523 9.776343 8.314337 10.130335 10.370148 8.090877 7.365507 5.701881 6.875348 6.003706 4.427967 2.173129 1.096803 10.411753 9.762922 11.221721 9.885490 10.299766 11.447569 10.019641 9.004632 7.822974 6.981397 5.374185 3.797374 2.516363 2.528670 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6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85927 0.96946 0.84001 1.26870 1.10265 1.04362 0.39225 0.25407 0.36820 1.15920 0.83117 0.82769 0.70100 0.95162 0.98528 1.16430 0.12546 0.15456 0.47653 1.17429 0.81409 0.72272 0.60093 0.86407 0.88554 0.88198 0.09037 0.10351 0.09540 1.17441 0.81393 0.75954 0.37767 0.91401 0.85055 0.82246 -0.16302 -0.10069 -0.02782 1.17424 0.81430 0.72776 0.68135 0.92362 0.87303 0.92184 0.22366 0.13673 0.23061 1.17424 0.81431 0.72771 0.68136 0.91793 0.92717 0.87358 0.21198 0.24156 0.13484 1.17436 0.81399 0.75207 0.54502 0.93062 0.86221 0.83737 0.15117 0.18822 0.21594 1.17433 0.81399 0.75040 0.53050 0.92707 0.86771 0.84282 0.06776 0.21522 0.20938 1.17430 0.81391 0.75525 0.41933 0.90652 0.87332 0.84951 -0.08317 -0.03538 0.01765 1.17437 0.81397 0.75314 0.55284 0.92813 0.86287 0.83231 0.08211 0.18721 0.20374 1.17435 0.81397 0.74926 0.55605 0.93506 0.85627 0.84075 0.13411 0.18084 0.19547 1.17446 0.81392 0.78997 0.25434 0.92098 0.84862 0.75238 0.10720 0.06241 0.17134 1.17432 0.81435 0.73082 0.62098 0.75307 0.95818 0.91807 0.05642 0.16925 0.13837 1.17423 0.81437 0.72871 0.66345 0.92057 0.90262 0.89849 0.21602 0.17367 0.17636 0.51310 0.27900 0.51570 0.27201 0.51498 0.26655 0.51432 0.25526 0.51384 0.25268 0.51509 0.26735 0.51554 0.27199 0.51954 0.23746 0.52025 0.24193 0.51553 0.22693 0.51909 0.23161 0.50013 0.19385 0.50079 0.24427 0.51284 0.27404 0.51522 0.27933 0.51159 0.25186 0.51239 0.26464 1.2263 -3.6690 -0.6839 3.9285 -74.5060 -88.3307 -84.1296 10.7433 0.9862 -3.9500 7.8161 -6.0086 -1.8075 10.7433 0.9862 -3.9500 -28.5573 -30.4059 16.7155 10.0849 -30.8883 -2.7959 -6.0374 -4.0475 -0.6046 -4.4541 -4569.8755 -629.0435 -375.8744 87.1035 -27.5510 57.8373 33.2106 -37.0377 42.7888 -960.1906 -880.8226 -148.7532 9.1071 -2.5814 4.7957 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s2;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327833 0.000000 6.618605 6.688521 0.000000 5.122503 5.185321 1.530338 0.000000 7.487149 7.230419 1.552529 2.548617 0.000000 7.374271 7.368157 1.552373 2.549542 2.556542 0.000000 4.259255 4.902307 2.565817 1.418617 3.631952 3.635737 0.000000 4.876443 4.352170 2.571652 1.420075 3.163875 3.154214 2.431437 0.000000 2.431255 2.464972 4.397775 2.867449 5.173200 5.177528 2.455049 2.458641 0.000000 2.856374 3.719530 3.867824 2.464804 4.815728 4.817994 1.409479 2.814442 1.416654 0.000000 3.715833 2.952862 3.870860 2.464268 4.470417 4.465338 2.811966 1.409550 1.420323 2.437816 0.000000 1.273475 1.388601 5.904742 4.374733 6.644175 6.645288 3.811047 3.868681 1.508913 2.501307 2.587055 0.000000 2.856360 1.472167 8.151305 6.640366 8.694108 8.806872 6.266582 5.814613 3.853848 4.992858 4.409411 2.507617 0.000000 3.923763 2.509465 8.887813 7.415647 9.487888 9.313068 7.201547 6.435714 4.763611 6.001207 5.053780 3.560371 1.543376 0.000000 6.845863 7.248115 1.108663 2.142014 2.163498 2.163345 2.595863 3.452145 4.844143 4.003967 4.606266 6.308427 8.681567 9.509292 0.000000 7.574442 6.982012 2.206400 2.843359 1.106009 2.829814 4.119060 2.930831 5.172063 5.117363 4.215537 6.593713 8.430431 9.117502 3.096150 0.000000 8.527767 8.329798 2.199088 3.507321 1.105855 2.792018 4.524238 4.192826 6.236977 5.794913 5.537809 7.720051 9.795411 10.569065 2.500701 1.786677 0.000000 7.282518 7.074399 2.207621 2.792545 1.104774 3.525310 3.568657 3.460417 5.085989 4.654146 4.568724 6.483028 8.504440 9.446114 2.520675 1.786603 1.791965 0.000000 7.083008 7.315073 2.207154 2.794367 3.525071 1.104669 3.575389 3.446194 5.094350 4.658594 4.561240 6.485859 8.702187 9.144167 2.519589 3.850581 3.804848 4.383484 0.000000 8.428595 8.450025 2.198797 3.507915 2.790832 1.105828 4.527733 4.184915 6.240576 5.797172 5.533264 7.721043 9.895955 10.411259 2.501174 3.162929 2.569553 3.804468 1.792354 0.000000 7.457445 7.128926 2.206497 2.843696 2.830839 1.106012 4.121824 2.919326 5.175563 5.118661 4.209050 6.593799 8.550018 8.927271 3.096193 2.654949 3.165964 3.851258 1.786438 1.786387 0.000000 4.905893 5.853360 2.762152 2.175683 3.858063 3.862873 1.096999 3.427497 3.444242 2.171317 3.908945 4.672463 7.158443 8.146297 2.325872 4.582703 4.565811 3.728712 3.736920 4.570706 4.586350 0.000000 5.835936 5.010851 2.781443 2.182990 3.049143 3.020005 3.430698 1.096553 3.444507 3.910816 2.166299 4.750141 6.434522 6.898641 3.836146 2.476350 3.975141 3.556658 3.514832 3.951644 2.438616 4.341405 0.000000 2.496716 3.996260 4.754685 3.462937 5.724812 5.721249 2.190221 3.909077 2.158208 1.094931 3.420992 2.651548 5.053087 6.155307 4.697987 6.119845 6.656339 5.469384 5.463271 6.653841 6.115438 2.522118 5.005271 0.000000 4.075590 2.691023 4.730557 3.444006 5.178196 5.148968 3.908355 2.159651 2.195820 3.442387 1.097381 2.845046 4.035457 4.444911 5.567500 4.717127 6.226103 5.323976 5.276361 6.201034 4.682918 5.005259 2.465610 4.338264 0.000000 3.230376 1.020402 6.390224 4.958016 6.771689 7.038005 4.946326 3.928852 2.603295 3.969253 2.585998 2.086872 2.152200 2.888402 7.071736 6.391456 7.867469 6.650192 7.109649 8.098571 6.682581 5.972550 4.416121 4.473773 2.054863 0.000000 2.343075 2.068678 8.420897 6.890924 9.079199 9.120853 6.298469 6.256755 4.025027 4.931189 4.876726 2.526781 1.103207 2.190298 8.827101 8.939474 10.171593 8.850691 8.924790 10.208985 8.982260 7.077741 7.004036 4.754840 4.710713 2.987359 0.000000 3.623290 2.116330 8.651529 7.168775 9.025845 9.414543 6.830169 6.323143 4.479595 5.594466 4.959009 3.236230 1.107897 2.189046 9.195301 8.723699 10.131183 8.736404 9.414606 10.480483 9.139312 7.713642 6.893274 5.656560 4.546025 2.498736 1.786393 0.000000 4.662952 2.805550 8.838970 7.431118 9.318187 9.199047 7.423474 6.300148 4.999786 6.347408 4.982843 4.031520 2.206078 1.106374 9.565127 8.827818 10.384362 9.323759 9.119955 10.276501 8.696070 8.435913 6.597523 6.670499 4.179556 2.781316 3.118096 2.565962 0.000000 3.754046 2.782571 8.651188 7.198868 9.406476 8.943200 6.964115 6.274121 4.622660 5.791901 4.939025 3.500658 2.189288 1.103776 9.245589 9.080739 10.461517 9.461779 8.658542 10.044539 8.579794 7.882158 6.758657 5.936323 4.401645 3.250790 2.527489 3.105881 1.791362 0.000000 4.621514 3.456604 9.963806 8.479008 10.558364 10.407687 8.197200 7.526794 5.766809 6.944886 6.136728 4.462614 2.186480 1.105526 10.558413 10.194275 11.645028 10.479601 10.219104 11.507574 10.030968 9.106849 7.998072 6.991896 5.539586 3.886306 2.542245 2.516478 1.787031 1.791125 0.000000 1.8082392 0.2676183 0.2497056 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6310 LenP2D= 20873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.70D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.325171160103 -596.325004809817 0.000166350286 -596.536197122134 -0.211192312318 -596.512848114093 0.023349008041 -596.647943836610 -0.135095722517 -596.666023432627 -0.018079596017 -596.667054128006 -0.001030695378 -596.667242621767 -0.000188493761 -596.667260200308 -0.000017578541 -596.667261643679 -0.000001443371 -596.667302852204 -0.000041208526 -596.667303048756 -0.000000196552 -596.667303027492 0.000000021264 -596.667303065559 -0.000000038068 -596.667303069460 -0.000000003901 -596.667303069612 -0.000000000151 -596.667303069628 -0.000000000017 -596.667303069623 0.000000000005 -596.667303070 18 5.941523232275e+02 -3.085513495089e+03 1.046062297027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82451097e-01 -1.44348007e+00 -2.69067456e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025015512 0.064495414 0.012809689 -0.012734525 0.006865327 0.005239023 0.003010632 0.005065168 -0.004882037 0.011900536 0.002425347 -0.003839468 0.003533207 -0.003001684 -0.003890375 0.004072186 0.003516152 0.003396748 0.000046156 0.003344059 -0.002693833 0.003483739 -0.003887558 0.003319407 -0.010743719 0.001616992 -0.000946563 -0.002473477 0.008686106 -0.004438567 -0.003141894 -0.007043136 0.002749557 0.016731649 -0.057902596 -0.015153494 0.001485752 0.006104206 -0.006942802 -0.003905902 -0.000390478 0.005056904 -0.004835639 -0.004687943 0.004644424 -0.002800977 -0.003897907 0.004938419 0.007057455 -0.000433617 -0.000003680 -0.002432039 -0.000749029 -0.005436576 -0.001532262 0.005152013 0.001547078 0.007120445 -0.000874002 -0.000486902 -0.002856562 -0.005143288 0.003586377 0.003934670 0.002069123 -0.002483065 0.001790864 -0.003503849 0.003129608 -0.002092266 0.001470334 -0.000745244 -0.003200884 -0.002383005 0.002709680 0.006928894 -0.004738966 -0.002439453 0.007832317 -0.008482573 -0.001589107 0.000148977 0.000566102 0.002871518 0.002182039 -0.006997769 -0.002237169 0.002602504 0.002601010 0.003203223 -0.006096366 0.000140045 -0.000993320 0.064495414 0.010662480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.678205018267 -596.678216330663 -0.000011312396 -596.678215950316 0.000000380347 -596.678216385839 -0.000000435523 -596.678216392836 -0.000000006997 -596.678216394238 -0.000000001403 -596.678216394378 -0.000000000140 -596.678216394381 -0.000000000003 -596.678216394 8 5.935494883420e+02 -3.066495044900e+03 1.036903201377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.722246 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0.435100 0.447709 0.450469 0.453407 0.479728 0.489543 0.512097 0.526234 0.535003 0.545117 0.575853 0.607483 0.614037 0.634166 0.645498 0.650646 0.691801 0.727314 0.746688 0.761200 0.804261 0.827297 0.850278 0.877925 0.887618 0.902820 0.921812 0.948012 0.948713 0.965152 0.978347 1.002053 1.011272 1.033778 1.051919 1.071050 1.075239 1.082810 1.099729 1.102789 1.113178 1.122473 1.127675 1.161672 1.191557 1.218106 1.227399 1.245178 1.254503 1.357437 1.392654 1.409413 1.485534 1.702111 22.304021 22.502459 22.521066 22.551611 22.576739 22.613027 22.620258 22.623811 22.667347 22.681411 22.733615 22.789726 31.490625 41.571129 29.117855 22.045839 15.957218 15.959349 15.953712 15.955637 15.954581 15.958778 15.954269 15.954458 15.954250 15.957448 15.957161 15.957201 2.432867 2.106444 1.483169 1.438448 1.481969 1.615930 1.574923 1.349323 1.533609 1.487155 1.435711 1.545464 1.377562 1.240237 1.174901 1.293673 1.282043 1.094977 1.272082 1.134192 1.182903 1.087255 1.260977 1.511646 1.226417 1.056286 1.550597 1.432439 1.217957 1.213532 1.255597 1.259839 1.373700 1.320910 1.148827 1.378415 1.958896 2.346115 1.688687 1.374767 1.934483 1.344293 1.113890 1.205311 1.173612 1.428100 1.205678 0.985983 1.117670 1.277764 1.462100 1.008385 1.151733 1.115624 1.322302 1.117851 1.030355 1.122704 1.271327 1.021392 1.069303 1.305398 1.261128 1.443241 1.295177 1.231956 1.272729 1.433469 1.435210 1.167541 1.339113 1.494618 1.549151 1.563738 1.427387 1.313710 1.917345 1.467099 1.329150 1.611838 1.103755 1.551464 1.685552 2.342893 1.876355 1.725340 2.081918 1.848843 2.398807 2.225479 2.139019 2.077036 1.929894 2.059958 2.073436 2.050353 1.966222 2.440642 2.423968 1.937375 1.938142 1.699631 2.238408 2.234702 2.723743 3.108979 2.362569 2.155219 1.973674 2.267706 2.209104 2.604318 2.469925 2.537180 2.866939 2.940806 2.924235 2.768876 2.942728 3.163928 2.848683 2.896148 2.889956 2.989157 2.931335 2.718957 2.914573 2.668310 2.609033 2.654814 2.853898 2.596863 2.653429 2.624056 2.659708 2.830627 2.696596 2.597270 2.550262 2.769775 2.790751 2.799549 2.904559 3.534998 2.965908 5.151526 57.411072 57.412556 57.408729 57.406688 57.407424 57.399817 57.397248 57.379888 57.391198 57.381523 57.399532 57.382715 80.074122 105.844789 5.935494883420D+02 PT1765.900S Sun Jan 7 09:02:04 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.230655 -0.376809 -0.232902 0.578954 -0.707138 -0.704661 -0.470963 -0.399161 0.308756 -0.390681 -0.436112 0.104392 -0.333832 -0.668490 0.207903 0.212289 0.218466 0.230411 0.233482 0.217562 0.212475 0.242998 0.237817 0.257549 0.249303 0.306010 0.254938 0.213121 0.205458 0.236549 0.222971 0.00000 -9.91793 -9.91684 -9.91313 -9.90944 -9.90625 -9.90550 -9.89060 -9.88762 -9.88726 -0.93518 -0.83690 -0.78553 -0.73238 -0.69137 -0.67849 -0.66525 -0.61710 -0.59086 -0.55839 -0.55335 -0.53092 -0.50743 -0.48336 -0.43496 -0.42997 -0.40904 -0.39654 -0.39255 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1.35744 1.39265 1.40941 1.48553 1.70211 22.30402 22.50246 22.52107 22.55161 22.57674 22.61303 22.62026 22.62381 22.66735 22.68141 22.73362 22.78973 31.49063 41.57113 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13251 0.85921 0.97091 0.86194 1.26870 1.07082 1.03834 0.42560 0.27460 0.38651 1.15916 0.83117 0.82351 0.71115 0.95919 0.97706 1.17203 0.12646 0.14152 0.48915 1.17432 0.81409 0.72222 0.61147 0.85578 0.89638 0.86689 0.09004 0.13739 0.06692 1.17445 0.81395 0.76006 0.39835 0.90881 0.87427 0.78118 -0.15793 -0.19423 0.07657 1.17428 0.81433 0.72648 0.69101 0.91234 0.87575 0.90977 0.21149 0.15731 0.21865 1.17427 0.81433 0.72641 0.69120 0.91443 0.92194 0.86178 0.21386 0.23975 0.13261 1.17439 0.81401 0.75056 0.56860 0.92711 0.88662 0.79976 0.13890 0.17209 0.22868 1.17436 0.81400 0.74907 0.55373 0.91775 0.89175 0.80906 0.08059 0.19322 0.23384 1.17436 0.81392 0.75299 0.46911 0.89434 0.89026 0.82046 -0.06305 -0.13428 0.10041 1.17440 0.81398 0.75400 0.56956 0.92487 0.89667 0.78397 0.06150 0.16878 0.21423 1.17438 0.81399 0.74794 0.57043 0.92746 0.87897 0.80599 0.11100 0.13603 0.20271 1.17453 0.81399 0.78949 0.23956 0.90624 0.83796 0.74363 0.09924 0.05273 0.18095 1.17430 0.81433 0.73198 0.61885 0.74956 0.98273 0.90438 0.05114 0.20512 0.10716 1.17426 0.81439 0.72763 0.67248 0.91076 0.91775 0.87485 0.20339 0.21066 0.14706 0.51772 0.27095 0.51147 0.27848 0.51081 0.27486 0.51075 0.26040 0.51066 0.25929 0.51080 0.27515 0.51148 0.27928 0.51594 0.24828 0.51678 0.25279 0.50977 0.21621 0.51817 0.27657 0.49859 0.20277 0.50652 0.23267 0.51464 0.27238 0.51081 0.28878 0.50907 0.25472 0.50900 0.27233 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.289144 -0.390413 -0.235510 0.564509 -0.691400 -0.690582 -0.460728 -0.417377 0.281486 -0.361959 -0.368899 0.161676 -0.339550 -0.653241 0.211328 0.210049 0.214336 0.228850 0.230052 0.214047 0.209239 0.235783 0.230432 0.274019 0.205265 0.298640 0.260810 0.212982 0.200416 0.236211 0.218670 0.00000 5.88621880e-01 -1.46555005e+00 3.38533137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4961 -3.7251 0.8605 4.1055 -73.9104 -85.9410 -87.3525 11.8440 -2.5259 -0.7841 8.4909 -3.5397 -4.9512 11.8440 -2.5259 -0.7841 -24.2745 -20.9691 36.0442 9.1998 -30.0255 14.7805 -3.1094 -2.3068 14.4940 -11.7948 -4730.4482 -572.2921 -424.6542 101.6186 -44.0509 55.6148 66.2868 -43.2477 80.6580 -976.3629 -937.9442 -158.8820 41.8818 -25.2790 7.9787 0 -596.6782164 7.363E-9 1.047E-5 6.3127777,-2.6317012,-3.6810765,8.8057001,-1.877929,-0.582977 C01 [X(C12H17N1O1)] 0.5886219 -1.46555 0.3385331 @ -0.000000730 -0.000022317 0.000001280 0.000021717 -0.000017868 0.000010618 0.000002127 -0.000010815 -0.000011990 -0.000000851 0.000010008 -0.000006476 -0.000002356 0.000007761 0.000015094 -0.000001854 0.000002488 -0.000000797 0.000015876 -0.000000890 0.000001284 -0.000010926 -0.000005383 0.000005490 -0.000039122 -0.000027046 0.000004803 -0.000002807 0.000012192 -0.000002558 0.000018446 0.000000382 -0.000002204 0.000027149 0.000041164 -0.000003826 -0.000000216 0.000005334 -0.000003897 -0.000009277 0.000002920 -0.000003504 0.000001179 0.000000414 -0.000000062 0.000004546 0.000001809 0.000002912 -0.000000207 -0.000000289 0.000001338 0.000001907 -0.000000875 0.000001032 -0.000002035 0.000005385 0.000002653 0.000000761 0.000006332 0.000004309 -0.000003022 0.000004601 0.000005992 -0.000003709 -0.000001661 -0.000004063 0.000004852 0.000003234 -0.000000528 -0.000005199 -0.000003528 0.000000001 -0.000002611 0.000010437 0.000010382 -0.000017833 -0.000007269 -0.000030130 -0.000005652 -0.000006633 -0.000004561 0.000009883 -0.000013621 0.000006229 0.000001756 0.000001918 0.000002824 0.000000086 0.000000009 -0.000001188 -0.000001876 0.000001808 -0.000000457 174.13449999999995 AuxInfo=1/0/N:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s2;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000227870 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s2;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22559.inp" -scrdir="/scratch/" chk=000227870-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 000227870 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000130 0.000039 0.096367 0.030901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.074975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.3641467306 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s2;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327832 0.000000 6.618605 6.688521 0.000000 5.122504 5.185322 1.530338 0.000000 7.487149 7.230419 1.552529 2.548617 0.000000 7.374270 7.368157 1.552373 2.549541 2.556542 0.000000 4.259255 4.902307 2.565818 1.418618 3.631953 3.635736 0.000000 4.876443 4.352169 2.571652 1.420075 3.163876 3.154213 2.431437 0.000000 2.431255 2.464973 4.397775 2.867449 5.173200 5.177527 2.455049 2.458640 0.000000 2.856374 3.719530 3.867824 2.464805 4.815728 4.817994 1.409479 2.814442 1.416654 0.000000 3.715832 2.952862 3.870861 2.464269 4.470418 4.465338 2.811967 1.409550 1.420322 2.437817 0.000000 1.273475 1.388601 5.904742 4.374733 6.644175 6.645287 3.811047 3.868680 1.508913 2.501307 2.587054 0.000000 2.856359 1.472167 8.151305 6.640366 8.694108 8.806871 6.266582 5.814612 3.853848 4.992858 4.409410 2.507617 0.000000 3.923763 2.509465 8.887813 7.415648 9.487888 9.313068 7.201547 6.435714 4.763612 6.001208 5.053780 3.560372 1.543376 0.000000 6.845864 7.248115 1.108663 2.142014 2.163498 2.163345 2.595863 3.452146 4.844143 4.003967 4.606267 6.308427 8.681567 9.509293 0.000000 7.574441 6.982012 2.206400 2.843358 1.106008 2.829814 4.119060 2.930831 5.172062 5.117362 4.215537 6.593712 8.430430 9.117502 3.096150 0.000000 8.527767 8.329797 2.199088 3.507321 1.105854 2.792018 4.524238 4.192826 6.236976 5.794913 5.537809 7.720051 9.795411 10.569065 2.500701 1.786677 0.000000 7.282517 7.074399 2.207621 2.792545 1.104774 3.525310 3.568657 3.460417 5.085989 4.654146 4.568724 6.483027 8.504440 9.446114 2.520674 1.786603 1.791965 0.000000 7.083008 7.315072 2.207154 2.794366 3.525072 1.104669 3.575388 3.446193 5.094349 4.658594 4.561240 6.485858 8.702187 9.144167 2.519589 3.850581 3.804848 4.383484 0.000000 8.428595 8.450025 2.198797 3.507914 2.790832 1.105828 4.527732 4.184915 6.240575 5.797172 5.533264 7.721042 9.895955 10.411259 2.501174 3.162929 2.569553 3.804469 1.792354 0.000000 7.457445 7.128926 2.206496 2.843695 2.830839 1.106012 4.121824 2.919326 5.175562 5.118661 4.209051 6.593799 8.550018 8.927271 3.096192 2.654950 3.165964 3.851258 1.786438 1.786386 0.000000 4.905894 5.853361 2.762152 2.175684 3.858063 3.862872 1.096999 3.427497 3.444242 2.171317 3.908945 4.672463 7.158443 8.146298 2.325872 4.582702 4.565811 3.728711 3.736920 4.570706 4.586350 0.000000 5.835936 5.010851 2.781442 2.182989 3.049143 3.020005 3.430698 1.096553 3.444507 3.910816 2.166300 4.750141 6.434522 6.898642 3.836145 2.476349 3.975140 3.556658 3.514831 3.951644 2.438616 4.341405 0.000000 2.496716 3.996260 4.754685 3.462938 5.724812 5.721248 2.190221 3.909077 2.158208 1.094931 3.420993 2.651548 5.053087 6.155308 4.697988 6.119844 6.656339 5.469384 5.463270 6.653841 6.115438 2.522118 5.005270 0.000000 4.075589 2.691022 4.730557 3.444006 5.178196 5.148968 3.908355 2.159651 2.195819 3.442387 1.097381 2.845046 4.035456 4.444911 5.567501 4.717127 6.226103 5.323976 5.276361 6.201034 4.682918 5.005259 2.465610 4.338264 0.000000 3.230375 1.020403 6.390224 4.958016 6.771688 7.038005 4.946326 3.928852 2.603295 3.969253 2.585997 2.086873 2.152200 2.888403 7.071736 6.391456 7.867469 6.650191 7.109649 8.098571 6.682581 5.972550 4.416121 4.473773 2.054863 0.000000 2.343075 2.068678 8.420897 6.890924 9.079199 9.120852 6.298468 6.256754 4.025027 4.931189 4.876725 2.526781 1.103207 2.190298 8.827101 8.939473 10.171592 8.850690 8.924789 10.208985 8.982260 7.077741 7.004036 4.754839 4.710712 2.987359 0.000000 3.623290 2.116330 8.651529 7.168775 9.025846 9.414543 6.830169 6.323143 4.479595 5.594466 4.959009 3.236231 1.107897 2.189047 9.195301 8.723699 10.131183 8.736403 9.414606 10.480483 9.139313 7.713642 6.893274 5.656559 4.546025 2.498737 1.786393 0.000000 4.662951 2.805550 8.838970 7.431118 9.318187 9.199046 7.423474 6.300148 4.999786 6.347408 4.982843 4.031520 2.206078 1.106374 9.565127 8.827818 10.384362 9.323758 9.119954 10.276501 8.696070 8.435913 6.597523 6.670499 4.179556 2.781316 3.118096 2.565963 0.000000 3.754046 2.782572 8.651189 7.198868 9.406476 8.943200 6.964115 6.274120 4.622661 5.791902 4.939025 3.500658 2.189288 1.103776 9.245590 9.080740 10.461517 9.461779 8.658542 10.044539 8.579794 7.882158 6.758657 5.936323 4.401645 3.250791 2.527489 3.105882 1.791363 0.000000 4.621514 3.456603 9.963806 8.479008 10.558365 10.407686 8.197200 7.526794 5.766809 6.944887 6.136727 4.462614 2.186480 1.105526 10.558414 10.194274 11.645028 10.479601 10.219103 11.507574 10.030968 9.106850 7.998072 6.991896 5.539586 3.886306 2.542245 2.516478 1.787031 1.791126 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s2;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8082392 0.2676183 0.2497056 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= 7021 NPrTT= 35325 LenC2= 6310 LenP2D= 20873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.70D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.345998280707 -596.288520816849 0.057477463858 -596.519588186233 -0.231067369384 -596.545346076336 -0.025757890104 -596.668548393025 -0.123202316688 -596.676540954782 -0.007992561757 -596.677874533374 -0.001333578592 -596.678074067684 -0.000199534310 -596.678089496192 -0.000015428508 -596.678090816392 -0.000001320200 -596.678212984250 -0.000122167858 -596.678213114157 -0.000000129907 -596.678213142685 -0.000000028529 -596.678213249400 -0.000000106715 -596.678213257482 -0.000000008082 -596.678213258064 -0.000000000582 -596.678213258109 -0.000000000044 -596.678213258107 0.000000000001 -596.678213258 18 5.935494756438e+02 -3.066495032463e+03 1.036903196831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596637. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 3.23D+02 1.24D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 8.51D+01 1.98D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.30D-01 5.57D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 4.64D-05 6.00D-04. 48 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 7.43D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 7.53D-13 9.86D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 4.20D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.449 1.094 134.984 2.301 3.354 89.048 317.887 -3.752 290.521 4.307 17.914 135.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1311S Sun Jan 7 09:07:48 2018 -18.72224 -14.02134 -9.99473 -9.93018 -9.91815 -9.91794 -9.91684 -9.91313 -9.90944 -9.90625 -9.90550 -9.89060 -9.88762 -9.88726 -0.93518 -0.83690 -0.78553 -0.73238 -0.69137 -0.67849 -0.66525 -0.61710 -0.59087 -0.55840 -0.55335 -0.53092 -0.50743 -0.48336 -0.43496 -0.42997 -0.40904 -0.39654 -0.39255 -0.38366 -0.37537 -0.37077 -0.36831 -0.35705 -0.34688 -0.34127 -0.33392 -0.32502 -0.31172 -0.31113 -0.30351 -0.29666 -0.28974 -0.28482 -0.23164 -0.22051 -0.20917 -0.19595 -0.06531 -0.04222 0.01712 0.05434 0.08328 0.09506 0.10282 0.10331 0.10735 0.10890 0.10998 0.13096 0.13952 0.14597 0.15352 0.15924 0.16382 0.16742 0.17084 0.17338 0.18032 0.18446 0.19082 0.20000 0.20337 0.21215 0.21495 0.21746 0.22389 0.24581 0.24983 0.26191 0.26426 0.27014 0.27468 0.28079 0.29093 0.29477 0.30827 0.31348 0.31690 0.32443 0.33014 0.35175 0.36469 0.37110 0.37799 0.39039 0.39230 0.39504 0.40802 0.41138 0.42181 0.42626 0.43507 0.44769 0.45046 0.45341 0.47973 0.48955 0.51210 0.52622 0.53501 0.54513 0.57585 0.60749 0.61402 0.63416 0.64553 0.65065 0.69181 0.72734 0.74669 0.76117 0.80428 0.82731 0.85028 0.87792 0.88762 0.90282 0.92179 0.94802 0.94870 0.96515 0.97834 1.00206 1.01128 1.03378 1.05185 1.07104 1.07524 1.08280 1.09975 1.10279 1.11317 1.12248 1.12768 1.16172 1.19158 1.21809 1.22740 1.24520 1.25454 1.35746 1.39264 1.40943 1.48554 1.70213 22.30402 22.50246 22.52106 22.55161 22.57673 22.61303 22.62026 22.62381 22.66734 22.68141 22.73361 22.78972 31.49063 41.57113 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.289226 -0.390472 -0.235600 0.564527 -0.691388 -0.690472 -0.460797 -0.417540 0.281460 -0.362018 -0.368757 0.161834 -0.339447 -0.653329 0.211342 0.210056 0.214347 0.228855 0.230043 0.214036 0.209223 0.235842 0.230511 0.274052 0.205220 0.298618 0.260789 0.212958 0.200426 0.236228 0.218680 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 O N C C C C C C C C C C C C -0.289226 -0.091854 -0.024258 0.564527 -0.038131 -0.037170 -0.224955 -0.187029 0.281460 -0.087966 -0.163538 0.161834 0.134300 0.002005 0.00000 6.01967013e-01 -1.43285283e+00 -4.39408114e-01 2.08449479e+02 1.09448279e+00 1.34983891e+02 2.30102708e+00 3.35391597e+00 8.90477146e+01 -7.7281 -2.6562 -0.0006 0.0004 0.0006 5.0093 23.7671 35.1701 44.3206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5102 35.0541 44.2398 60.1383 83.8031 128.8885 180.3474 205.8296 217.6251 232.8148 244.0252 263.3914 317.1953 331.8650 360.4414 400.9815 410.2332 473.0212 487.8772 534.8310 557.9138 598.3807 634.9866 690.7333 729.9066 766.6565 774.2336 836.1140 848.2788 869.6144 889.4161 893.6015 918.0764 954.3498 958.4778 993.5655 1009.3380 1042.2640 1053.0796 1086.6534 1112.7780 1112.9741 1138.4058 1154.2204 1157.8751 1197.1650 1223.4544 1263.4448 1282.8376 1294.3370 1306.4510 1323.7719 1353.8233 1377.9800 1386.2988 1387.4242 1396.9008 1408.8599 1466.2926 1466.9531 1468.1464 1473.0798 1479.6629 1480.0481 1482.4425 1489.6644 1512.0446 1564.2388 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