Gaussian 09 GINC-KIMIK2033 CBGUSER 000226041 EM64L-G09RevD.01 9-Dec-2017 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 206.0886999999999 0 1 AuxInfo=1/0/N:11,12,13,9,10,14,15,8,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1,14.1,15.1/rA:28O1O1OOO1O1NCCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s8;s8;s9;s10;s3s5s12;s4s6s13;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4380.inp" -scrdir="/scratch/" chk=000226041.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 000226041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 14 27 15 28 14 15 8 9 10 11 12 16 17 13 18 19 20 21 22 14 23 24 15 25 26 1.2141 1.2211 1.3768 0.9959 1.3761 0.9957 1.206 1.2075 1.5645 1.5418 1.5422 1.527 1.5283 1.1145 1.1152 1.5282 1.1163 1.1115 1.0963 1.0996 1.1025 1.5027 1.1132 1.1144 1.4992 1.1215 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 1 1 2 7 7 7 9 9 10 8 8 8 12 12 16 8 8 8 13 13 18 8 8 8 20 20 21 9 9 9 14 14 23 10 10 10 15 15 25 3 3 5 4 4 6 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 27 28 2 8 8 9 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 20 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 5 12 12 6 13 13 112.9227 112.8081 125.1093 118.1933 116.6833 106.4958 106.3005 107.5868 114.2035 111.6038 110.2282 112.7401 110.0637 109.8249 110.0585 109.3814 104.444 114.6188 109.8104 108.7636 109.4956 109.6148 104.0009 111.7704 112.176 112.041 107.2856 107.2804 105.9319 110.5314 111.4931 111.1428 110.0423 108.196 105.265 110.6972 111.5472 111.8182 108.8207 109.9199 103.8011 120.204 109.179 130.6101 120.0586 109.4461 130.4952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 1 1 1 2 2 2 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 8 8 8 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 23 23 24 24 10 10 25 25 26 26 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 12 6 13 9 10 11 9 10 11 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 20 21 22 20 21 22 20 21 22 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 3 5 3 5 3 5 4 6 4 6 4 6 -0.2287 178.9172 -1.508 178.4825 137.3458 -100.5078 17.565 -43.9503 78.196 -163.7311 174.7592 51.4611 -62.9921 57.7556 -65.5424 -179.9956 -68.0987 168.6033 54.1501 -66.5004 57.2285 170.43 50.6157 174.3446 -72.454 177.1879 -59.0831 54.1183 -174.8577 64.5918 -54.4086 68.6619 -51.8886 -170.8891 -59.3527 -179.9032 61.0963 170.1444 -67.1188 49.9889 -66.5546 56.1821 173.2898 47.6465 170.3832 -72.5091 169.4421 48.1125 -67.6311 45.5453 -75.7842 168.4722 -67.9473 170.7232 54.9796 149.5662 -31.4063 25.9873 -154.9851 -88.5271 90.5005 166.8231 -13.1877 -70.251 109.7382 42.8017 -137.2091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6170 LenP2D= 20750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.18D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00087 0.00164 0.00292 0.00334 0.00369 0.00631 0.00681 0.02004 0.02027 0.03381 0.03660 0.03741 0.03843 0.04365 0.04578 0.04769 0.04853 0.05041 0.05171 0.05213 0.05525 0.05693 0.06313 0.06640 0.07959 0.08425 0.09079 0.09316 0.09546 0.12292 0.12670 0.13062 0.13126 0.15528 0.15839 0.15982 0.15994 0.16241 0.16440 0.17169 0.21459 0.21862 0.22013 0.22242 0.23872 0.24969 0.25006 0.25203 0.25686 0.26834 0.28567 0.29467 0.29968 0.30496 0.31430 0.31865 0.31957 0.31991 0.32098 0.32296 0.32336 0.32401 0.32506 0.32824 0.33424 0.33696 0.33792 0.34346 0.36421 0.45464 0.48300 0.48446 0.49844 0.67768 0.93425 0.99746 1.01475 RFO step: Lambda=-1.68383842D-08. 1 2 0.00113472 0.00000080 0.00000061 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.42497 2.43541 2.65078 1.88182 2.64716 1.88196 2.35977 2.36364 2.99072 2.93047 2.94979 2.90839 2.91256 2.08263 2.08898 2.91105 2.08892 2.09033 2.08613 2.08514 2.08050 2.86987 2.09014 2.09146 2.86632 2.09090 2.08976 1.90984 1.90895 2.16311 2.06617 2.05266 1.85748 1.83613 1.87594 1.99608 1.96684 1.92145 1.97144 1.91635 1.90252 1.91675 1.90448 1.84812 2.02431 1.89697 1.87053 1.91108 1.91066 1.84127 1.90949 1.94162 1.94233 1.89353 1.88939 1.88608 1.95056 1.95948 1.95372 1.87782 1.86910 1.84713 1.94378 1.94846 1.96123 1.88683 1.88124 1.83716 2.13484 1.92827 2.22006 2.13218 1.93409 2.21691 -0.00546 3.12932 -0.01729 3.12132 2.49441 -1.66428 0.38316 -0.69865 1.42585 -2.80990 3.06357 0.91773 -1.09951 1.04424 -1.10160 -3.11884 -1.16772 2.96963 0.95239 -1.16884 0.99251 2.97456 0.86286 3.02421 -1.27693 3.09807 -1.02376 0.95828 -3.10647 1.08492 -1.01938 1.13574 -0.95606 -3.06035 -1.11546 3.07593 0.97163 3.11052 -1.06075 1.01389 -1.02705 1.08486 -3.12368 0.99153 3.10344 -1.10510 3.08390 0.97293 -1.08659 0.92989 -1.18107 3.04259 -1.08078 3.09144 1.03192 3.04896 -0.09986 0.89027 -2.25855 -1.08869 2.04568 3.06477 -0.07998 -1.07175 2.06668 0.90592 -2.23883 0.00004 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00009 -0.00006 0.00017 0.00002 0.00008 0.00001 -0.00008 -0.00005 0.00002 0.00003 -0.00004 -0.00004 -0.00006 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00008 0.00001 -0.00003 0.00006 0.00000 0.00001 -0.00010 -0.00002 -0.00003 -0.00007 0.00010 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00007 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00002 0.00004 0.00010 -0.00012 -0.00003 0.00003 0.00002 0.00007 0.00004 -0.00006 -0.00010 0.00003 -0.00004 -0.00005 0.00009 -0.00002 -0.00005 0.00007 0.00004 0.00013 0.00003 0.00009 0.00099 0.00093 0.00102 0.00095 0.00089 0.00097 0.00039 0.00038 0.00040 0.00042 0.00041 0.00042 0.00038 0.00036 0.00038 0.00031 0.00028 0.00028 0.00028 0.00025 0.00025 0.00028 0.00024 0.00024 -0.00050 -0.00043 -0.00047 -0.00048 -0.00041 -0.00045 -0.00046 -0.00038 -0.00043 0.00040 0.00025 0.00038 0.00039 0.00024 0.00037 0.00040 0.00026 0.00039 -0.00078 -0.00076 -0.00087 -0.00077 -0.00075 -0.00087 -0.00074 -0.00072 -0.00084 0.00022 0.00032 0.00027 0.00037 0.00031 0.00041 0.00066 0.00073 0.00071 0.00078 0.00067 0.00073 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00009 0.00003 0.00005 -0.00009 -0.00007 0.00000 0.00007 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00009 0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00006 -0.00004 0.00003 -0.00006 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00004 0.00003 0.00011 0.00053 0.00050 0.00045 0.00051 0.00049 0.00044 0.00019 0.00019 0.00018 0.00027 0.00027 0.00026 0.00017 0.00018 0.00017 -0.00024 -0.00024 -0.00022 -0.00024 -0.00024 -0.00022 -0.00012 -0.00013 -0.00011 0.00031 0.00031 0.00031 0.00025 0.00025 0.00026 0.00018 0.00017 0.00018 0.00034 0.00032 0.00032 0.00035 0.00033 0.00033 0.00036 0.00034 0.00034 -0.00037 -0.00045 -0.00047 -0.00035 -0.00042 -0.00045 -0.00040 -0.00047 -0.00050 0.00036 0.00039 0.00039 0.00041 0.00036 0.00039 0.00056 0.00064 0.00065 0.00073 0.00065 0.00073 0.00011 -0.00009 0.00020 0.00002 0.00009 0.00001 -0.00009 -0.00006 0.00006 0.00000 -0.00008 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00012 -0.00004 0.00003 -0.00016 0.00013 0.00004 -0.00009 -0.00007 -0.00005 0.00005 0.00010 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00007 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00004 -0.00003 0.00002 0.00009 -0.00012 0.00000 0.00004 0.00001 0.00013 0.00000 -0.00003 -0.00016 0.00004 -0.00002 -0.00009 0.00011 0.00001 -0.00009 0.00008 0.00005 0.00017 0.00006 0.00021 0.00151 0.00143 0.00147 0.00146 0.00138 0.00141 0.00058 0.00057 0.00057 0.00069 0.00067 0.00068 0.00055 0.00054 0.00055 0.00007 0.00004 0.00006 0.00004 0.00001 0.00003 0.00015 0.00012 0.00014 -0.00018 -0.00012 -0.00016 -0.00022 -0.00016 -0.00020 -0.00028 -0.00021 -0.00025 0.00073 0.00057 0.00070 0.00074 0.00058 0.00070 0.00076 0.00060 0.00073 -0.00115 -0.00120 -0.00135 -0.00112 -0.00118 -0.00132 -0.00114 -0.00119 -0.00134 0.00058 0.00071 0.00066 0.00078 0.00067 0.00080 0.00122 0.00137 0.00136 0.00151 0.00132 0.00147 2.42508 2.43532 2.65098 1.88184 2.64725 1.88196 2.35968 2.36358 2.99078 2.93048 2.94971 2.90836 2.91252 2.08262 2.08898 2.91104 2.08892 2.09033 2.08613 2.08514 2.08049 2.86992 2.09015 2.09143 2.86636 2.09089 2.08978 1.90972 1.90891 2.16314 2.06600 2.05279 1.85752 1.83604 1.87587 1.99602 1.96689 1.92155 1.97143 1.91635 1.90249 1.91676 1.90450 1.84813 2.02425 1.89699 1.87055 1.91108 1.91070 1.84127 1.90948 1.94160 1.94233 1.89349 1.88941 1.88611 1.95053 1.95950 1.95381 1.87770 1.86910 1.84717 1.94379 1.94859 1.96124 1.88679 1.88108 1.83720 2.13482 1.92818 2.22016 2.13219 1.93400 2.21699 -0.00542 3.12949 -0.01722 3.12153 2.49592 -1.66285 0.38462 -0.69719 1.42722 -2.80848 3.06415 0.91830 -1.09894 1.04492 -1.10093 -3.11816 -1.16717 2.97017 0.95293 -1.16877 0.99255 2.97462 0.86290 3.02421 -1.27690 3.09822 -1.02365 0.95842 -3.10666 1.08480 -1.01953 1.13551 -0.95622 -3.06055 -1.11574 3.07571 0.97138 3.11125 -1.06018 1.01459 -1.02631 1.08544 -3.12298 0.99229 3.10404 -1.10437 3.08275 0.97173 -1.08793 0.92877 -1.18225 3.04127 -1.08192 3.09025 1.03058 3.04954 -0.09915 0.89093 -2.25776 -1.08802 2.04648 3.06599 -0.07862 -1.07039 2.06819 0.90724 -2.23737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.003743 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.279415e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 14 27 15 28 14 15 8 9 10 11 12 16 17 13 18 19 20 21 22 14 23 24 15 25 26 1.2832 1.2888 1.4027 0.9958 1.4008 0.9959 1.2487 1.2508 1.5826 1.5507 1.561 1.5391 1.5413 1.1021 1.1054 1.5405 1.1054 1.1062 1.1039 1.1034 1.101 1.5187 1.1061 1.1068 1.5168 1.1065 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 1 1 2 7 7 7 9 9 10 8 8 8 12 12 16 8 8 8 13 13 18 8 8 8 20 20 21 9 9 9 14 14 23 10 10 10 15 15 25 3 3 5 4 4 6 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 27 28 2 8 8 9 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 20 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 5 12 12 6 13 13 109.4258 109.3748 123.9372 118.3827 117.6088 106.4255 105.2025 107.4834 114.3667 112.6918 110.0909 112.9552 109.7986 109.0062 109.8218 109.1189 105.8896 115.9846 108.6886 107.1732 109.4968 109.473 105.497 109.4055 111.2466 111.2873 108.4911 108.254 108.0642 111.7591 112.2699 111.9401 107.5911 107.0916 105.8328 111.3702 111.6388 112.3705 108.1073 107.7869 105.2614 122.3173 110.4816 127.1998 122.165 110.815 127.0198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 1 1 1 2 2 2 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 8 8 8 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 23 23 24 24 10 10 25 25 26 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 14 14 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 5 12 6 13 9 10 11 9 10 11 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 20 21 22 20 21 22 20 21 22 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 3 5 3 5 3 5 4 6 4 6 4 -0.313 179.2969 -0.9905 178.8386 142.9189 -95.3565 21.9533 -40.0296 81.695 -160.9952 175.5295 52.582 -62.9975 59.8305 -63.117 -178.6965 -66.9053 170.1472 54.5678 -66.9696 56.8666 170.4296 49.438 173.2743 -73.1628 177.5064 -58.6574 54.9056 -177.9878 62.1611 -58.4061 65.073 -54.778 -175.3452 -63.9114 176.2376 55.6704 178.2197 -60.7767 58.0917 -58.8457 62.1579 -178.9737 56.8103 177.8139 -63.3177 176.6942 55.745 -62.2567 53.2787 -67.6705 174.3277 -61.9244 177.1264 59.1247 174.6924 -5.7214 51.0087 -129.4051 -62.3774 117.2087 175.5985 -4.5828 -61.4068 118.412 51.9055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.0886999999999 AuxInfo=1/0/N:11,12,13,9,10,14,15,8,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1,14.1,15.1/rA:28O1O1OOO1O1NCCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s8;s8;s9;s10;s3s5s12;s4s6s13;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161185 0.000000 7.108557 6.153138 0.000000 6.140772 4.919461 6.519651 0.000000 6.168106 5.293933 2.240670 7.325025 0.000000 5.381419 4.987623 7.078663 2.239670 7.789113 0.000000 1.214143 1.221127 6.089244 5.251346 5.261856 4.821832 0.000000 2.390982 2.377972 4.875450 4.929012 4.409534 4.388462 1.564531 0.000000 3.506114 2.749419 3.626826 5.243316 2.936479 5.277959 2.488909 1.541775 0.000000 3.244092 3.033430 5.185286 3.684698 5.334635 2.881429 2.486110 1.542241 2.589452 0.000000 2.655458 3.603523 5.416558 6.186231 4.862103 5.226781 2.494627 1.526996 2.538191 2.517687 0.000000 4.834604 4.201626 2.348009 5.449650 2.464059 5.505863 3.884309 2.556223 1.528263 3.081217 3.125869 0.000000 4.036568 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13260 0.85891 0.98384 0.90778 1.06037 0.97277 1.31565 0.33443 0.20243 0.39444 1.13259 0.85893 0.98016 0.91610 1.10816 1.27634 0.96746 0.36585 0.39660 0.19263 1.13232 0.85942 0.95196 0.87468 1.13696 1.08271 1.24437 0.35966 0.28990 0.48676 1.13231 0.85943 0.95082 0.87669 1.14991 1.10363 1.21268 0.37142 0.32507 0.43476 1.13246 0.85922 0.97590 0.82764 1.14056 1.23327 1.03698 0.29407 0.38503 0.30926 1.13245 0.85923 0.97474 0.83014 1.12664 1.19607 1.08918 0.29812 0.41469 0.28098 1.15958 0.83052 0.90681 0.55718 0.97736 0.98856 0.99135 0.27477 0.12351 0.10616 1.17446 0.81379 0.74203 0.50463 0.86840 0.83499 0.82603 -0.01669 -0.03094 -0.05441 1.17424 0.81421 0.71773 0.68181 0.88053 0.89537 0.90417 0.12359 0.16016 0.15150 1.17425 0.81421 0.71869 0.66690 0.90063 0.88369 0.89288 0.15082 0.12941 0.12466 1.17418 0.81426 0.72245 0.71779 0.93792 0.91664 0.88345 0.24037 0.18396 0.16770 1.17419 0.81419 0.72365 0.65178 0.87037 0.92300 0.90905 0.11329 0.14858 0.16618 1.17417 0.81416 0.72038 0.66219 0.88046 0.91044 0.91734 0.13562 0.15568 0.14881 1.17460 0.81390 0.81052 0.20858 0.89520 0.79329 0.77297 0.13509 0.07552 0.15119 1.17460 0.81390 0.80897 0.21066 0.87779 0.78923 0.79455 0.14488 0.11727 0.10446 0.50662 0.22692 0.50592 0.23775 0.50427 0.23174 0.50891 0.25699 0.51219 0.27561 0.51030 0.24989 0.50590 0.23694 0.50575 0.23448 0.50420 0.23942 0.49405 0.20482 0.50482 0.23689 0.47056 0.14817 0.47079 0.14900 -1.4955 3.3230 -2.0465 4.1794 -91.3963 -90.3526 -92.9015 1.2542 7.1949 7.1579 0.1538 1.1976 -1.3514 1.2542 7.1949 7.1579 3.5074 61.2601 1.7616 -10.8268 65.7610 18.3293 -10.0366 -0.8346 3.0340 5.0830 -2727.5495 -1594.6452 -504.8833 -113.1527 163.7752 102.8006 24.6605 -12.6551 3.9407 -489.0119 -595.7340 -363.3426 73.9011 -20.7308 -10.3852 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 0 206.0886999999999 AuxInfo=1/0/N:11,12,13,9,10,14,15,8,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1,14.1,15.1/rA:28O1O1OOO1O1NCCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s8;s8;s9;s10;s3s5s12;s4s6s13;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270280 0.000000 7.318383 6.405567 0.000000 6.202047 5.052329 6.928758 0.000000 6.320717 5.070420 2.323764 6.971471 0.000000 5.535409 5.268377 7.060903 2.322124 7.434846 0.000000 1.283237 1.288762 6.256038 5.334924 5.214305 4.983190 0.000000 2.466205 2.460903 4.977571 5.030272 4.420636 4.421249 1.582619 0.000000 3.617918 2.787683 3.765959 5.348008 2.880805 5.261247 2.509470 1.550739 0.000000 3.260566 3.127342 5.346176 3.762103 5.246975 2.866164 2.497381 1.560960 2.615107 0.000000 2.721072 3.689264 5.416354 6.289402 5.123308 5.217739 2.517321 1.539055 2.571948 2.540824 0.000000 4.949187 4.265874 2.401005 5.588300 2.481703 5.401955 3.920581 2.577713 1.541261 3.134408 3.160318 0.000000 4.077639 3.100138 5.524916 2.402708 5.295937 2.479848 3.102011 2.629958 3.104596 1.540463 3.955848 3.625943 0.000000 6.130390 5.119455 1.402731 6.428924 1.248737 6.630488 5.039196 3.923458 2.533228 4.547631 4.523196 1.518672 4.738606 0.000000 5.191328 4.447267 6.451767 1.400818 6.575152 1.250782 4.416796 3.953926 4.548006 2.525179 5.061892 4.808473 1.516790 5.903351 0.000000 3.919370 2.412722 4.039378 4.827973 2.850551 5.206557 2.662885 2.185664 1.102080 2.891113 3.511669 2.177622 2.807660 2.773356 4.280912 0.000000 3.670723 3.016379 4.070982 6.385014 2.752136 6.301166 2.741803 2.177924 1.105441 3.551419 2.767711 2.171072 4.127152 2.747745 5.601307 1.761725 0.000000 3.012751 3.453179 6.398088 4.046437 6.292314 2.698230 2.666532 2.182728 3.543685 1.105407 2.753813 4.160610 2.175227 5.610118 2.717134 3.842748 4.346332 0.000000 4.156193 4.143015 4.878640 4.048649 5.255541 2.866472 3.454614 2.163285 2.938548 1.106153 2.699607 2.891500 2.175475 4.340015 2.785185 3.394245 3.903701 1.760372 0.000000 3.805088 4.568742 4.874458 6.445474 5.042241 5.245274 3.489253 2.171718 2.854075 2.802552 1.103934 2.858539 4.232310 4.231093 5.197377 3.877943 3.161393 3.145261 2.502162 0.000000 2.835028 3.878717 5.614227 7.191831 5.034066 6.274344 2.777689 2.194766 2.800795 3.513067 1.103407 3.503251 4.805488 4.630413 6.031123 3.767113 2.539988 3.755474 3.739213 1.791321 0.000000 2.500240 4.020401 6.437802 6.447988 6.197815 5.097173 2.745336 2.193418 3.530039 2.762358 1.100951 4.171241 4.238636 5.585345 5.141260 4.349188 3.766436 2.515965 2.994146 1.786658 1.784089 0.000000 5.326053 4.575216 2.566742 4.792199 3.199013 4.603110 4.271713 2.870529 2.211541 2.830432 3.594036 1.106054 3.109429 2.131907 4.048346 2.565057 3.109515 3.884361 2.371358 3.192061 4.199028 4.449086 0.000000 5.123954 4.907782 2.647257 6.351165 3.134501 5.797855 4.303206 2.845127 2.207958 3.483500 2.845971 1.106752 4.326934 2.125849 5.414304 3.111122 2.559223 4.360854 3.038528 2.242322 3.123428 3.854270 1.765281 0.000000 3.719463 2.409117 6.200494 2.657958 5.573059 3.151898 2.760929 2.886424 3.361683 2.203251 4.312882 4.243287 1.106454 5.244050 2.137308 2.845386 4.224364 2.588361 3.107628 4.823835 5.021141 4.533941 3.932359 5.009754 0.000000 4.752575 3.426200 4.690994 2.579866 4.495819 3.195142 3.608675 2.945511 2.839976 2.211930 4.328022 3.101572 1.105852 3.961092 2.132684 2.359233 3.892532 3.111679 2.543251 4.466943 5.078399 4.842532 2.509257 3.981275 1.758207 0.000000 8.089407 7.043562 0.995817 7.626756 2.404324 7.942399 7.002906 5.821766 4.496182 6.255890 6.290166 3.272545 6.331437 1.971918 7.268247 4.651702 4.666278 7.324597 5.842863 5.791213 6.391630 7.338229 3.498812 3.549189 6.935309 5.427599 0.000000 6.962439 5.963794 7.674525 0.995890 7.883799 2.400096 6.185814 5.863000 6.267748 4.487841 7.027544 6.423036 3.272617 7.281952 1.969695 5.799871 7.321318 4.627295 4.663735 7.128967 7.982000 7.096233 5.556353 7.122527 3.560381 3.511301 8.377728 0.000000 0.5715331 0.3699286 0.2723871 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= 171 172 172 172 172 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6153 LenP2D= 20647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.28D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 172 172 172 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -817.189680339222 -817.240204211697 -0.050523872475 -815.005808087373 2.234396124324 -817.433108548376 -2.427300461003 -817.568876034931 -0.135767486556 -817.302607273001 0.266268761930 -817.663518321951 -0.360911048949 -817.691789564831 -0.028271242881 -817.696030364674 -0.004240799843 -817.697258627378 -0.001228262704 -817.697312394383 -0.000053767005 -817.697315740660 -0.000003346277 -817.697231701172 0.000084039488 -817.697226852971 0.000004848201 -817.697232537057 -0.000005684086 -817.697232820958 -0.000000283901 -817.697232947779 -0.000000126821 -817.697232974822 -0.000000027043 -817.697232976555 -0.000000001733 -817.697232976634 -0.000000000079 -817.697232976662 -0.000000000028 -817.697232977 21 8.151049805579e+02 -4.025330996364e+03 1.338286499254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.88379189e-01 1.30736710e+00 -8.05167140e-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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030053200 -0.085214651 -0.031937044 0.008115937 0.030008936 0.088168678 0.001219050 0.029646343 -0.009658844 -0.001644585 0.020019986 0.023826290 -0.037767413 -0.047533236 0.036086690 0.037205366 -0.019508716 -0.056533898 -0.032286838 0.044580615 -0.045813459 -0.008592577 0.001085879 -0.009280077 -0.001630637 -0.005546563 0.013606007 0.008149963 -0.001227808 -0.007378260 0.001367347 -0.010177102 -0.006532230 0.010377856 -0.000857213 -0.007911646 -0.007347071 -0.005396324 0.009130347 0.027583094 0.034555424 -0.027788043 -0.027624481 0.014817060 0.040344383 -0.000383798 -0.000908292 -0.006495587 0.003604935 0.002781070 -0.003419439 -0.004808074 0.001216439 0.003250001 -0.001448032 -0.001962426 0.003051709 -0.000917046 0.005363631 -0.001935858 -0.002786082 -0.001051683 0.002820401 0.001559386 0.002138555 0.000674376 -0.006713775 -0.003120565 0.002100237 -0.001870316 0.000559495 0.004488790 0.000877064 0.004361701 -0.008116881 0.005997927 -0.000393991 -0.002544397 0.000629152 -0.004579410 0.000559292 -0.000919550 -0.003657156 -0.002761538 0.088168678 0.022283641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.720301728884 -817.720344543599 -0.000042814715 -817.720344630957 -0.000000087358 -817.720344677295 -0.000000046338 -817.720344898065 -0.000000220770 -817.720344958992 -0.000000060928 -817.720344960396 -0.000000001404 -817.720344960567 -0.000000000171 -817.720344960561 0.000000000006 -817.720344960568 -0.000000000007 -817.720344961 10 8.141529536158e+02 -3.991915719783e+03 1.322275895307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826601 -18.822652 -18.813038 -18.811838 -18.785109 -18.781132 -14.210368 -10.056879 -10.053031 -9.992440 -9.943342 -9.935251 -9.934142 -9.927726 -9.913528 -1.118975 -1.033532 -1.029829 -0.965337 -0.954277 -0.949988 -0.803382 -0.739809 -0.723258 -0.648040 -0.638093 -0.629905 -0.557758 -0.555612 -0.511807 -0.492897 -0.482812 -0.465282 -0.454612 -0.451541 -0.444924 -0.438988 -0.426617 -0.424965 -0.406263 -0.398240 -0.383013 -0.379753 -0.366591 -0.359795 -0.353608 -0.348622 -0.340103 -0.336453 -0.320665 -0.319218 -0.293008 -0.289144 -0.280076 -0.257785 -0.251205 -0.248839 -0.245820 -0.134064 -0.068692 -0.064449 0.017001 0.026773 0.030563 0.048126 0.070206 0.085447 0.098051 0.102690 0.112190 0.113271 0.120682 0.126782 0.134025 0.141771 0.149568 0.158934 0.164929 0.170223 0.174081 0.183612 0.200412 0.210284 0.222609 0.232573 0.240257 0.247730 0.249012 0.255889 0.270669 0.275374 0.286879 0.293733 0.325133 0.334410 0.340943 0.352904 0.357165 0.363285 0.382003 0.386992 0.405544 0.412311 0.427864 0.437861 0.463455 0.472938 0.478694 0.493742 0.507714 0.528928 0.552709 0.568889 0.582685 0.588819 0.597047 0.605811 0.623178 0.642094 0.648350 0.668786 0.676387 0.715033 0.732906 0.741835 0.747113 0.772006 0.783887 0.802589 0.805105 0.818106 0.858340 0.865119 0.873677 0.877998 0.893491 0.916158 0.932032 0.957233 0.981557 1.012970 1.041919 1.052835 1.073985 1.081591 1.116892 1.143266 1.176786 1.177852 1.245462 1.270098 1.279674 1.341917 1.413492 1.446468 1.553361 1.555742 1.632224 1.665217 1.679821 1.714240 22.358537 22.379796 22.490769 22.584618 22.605675 22.633431 22.643353 22.656683 31.288878 41.437891 41.442200 41.453514 41.506839 41.511835 41.535115 29.116099 29.116044 29.116522 29.116470 29.117090 29.117192 22.047511 15.957763 15.957719 15.959302 15.955615 15.955262 15.956802 15.956461 15.955312 2.516201 2.512398 2.511169 2.837642 2.856174 2.854627 1.467410 1.488967 1.576971 1.594215 1.564289 1.954596 1.905403 1.899029 2.070867 1.316067 1.592675 1.252977 2.002032 1.932335 1.845320 1.382744 2.176756 2.230277 1.350104 1.522941 1.513359 1.271859 1.424563 1.557239 2.083810 2.013897 1.482675 1.311620 1.392619 1.325695 2.404930 2.409306 2.468223 2.337125 2.444279 2.497298 2.522627 2.801527 2.268376 2.273646 2.240861 1.579008 2.067676 1.209906 1.120190 1.297097 1.313884 1.217200 1.658522 1.451498 1.901602 1.501965 2.671466 1.671475 2.370696 1.367331 1.839864 1.351821 1.672483 1.951086 1.452677 1.859119 1.699337 1.628255 1.639695 1.760352 2.142827 1.849258 1.380363 1.368178 2.005676 1.386299 1.776937 1.516961 1.721118 1.772313 2.183114 1.975941 2.239269 2.033800 1.978699 2.128391 2.211242 2.102244 2.169136 2.912147 3.312462 2.544699 2.443527 2.296659 2.197693 2.299291 2.309312 2.482671 2.575583 2.364621 2.367646 2.553829 2.293375 2.426690 2.358804 2.500407 2.451079 2.526406 2.825528 2.483614 2.779515 2.608601 2.562896 2.594424 2.953099 2.631447 2.713856 2.933090 2.840140 2.828090 2.884483 3.022155 2.967197 2.999014 2.619005 2.717054 2.859095 2.659486 2.651216 2.689508 2.666672 2.923395 3.153415 2.906116 2.847742 3.207303 3.103227 3.146148 4.828492 4.842893 4.810612 5.195229 5.165397 5.312338 57.407739 57.404292 57.414913 57.406768 57.403605 57.388848 57.385793 57.372823 80.069864 105.854516 105.854259 105.849533 105.842915 105.842747 105.839700 8.141529536158D+02 PT3459.600S Sat Dec 9 02:28:06 2017 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 O O O O O O N C C C C C C C C H H H H H H H H H H H H H -0.163225 -0.194820 -0.418753 -0.416729 -0.194378 -0.202247 0.084193 0.337706 -0.503310 -0.456136 -0.758713 -0.494274 -0.519239 0.169141 0.163686 0.266464 0.256331 0.263988 0.234096 0.212199 0.239808 0.257158 0.259770 0.256379 0.301136 0.258292 0.381268 0.380209 0.00000 -18.78113 -14.21037 -10.05688 -10.05303 -9.99244 -9.94334 -9.93525 -9.93414 -9.92773 -9.91353 -1.11897 -1.03353 -1.02983 -0.96534 -0.95428 -0.94999 -0.80338 -0.73981 -0.72326 -0.64804 -0.63809 -0.62991 -0.55776 -0.55561 -0.51181 -0.49290 -0.48281 -0.46528 -0.45461 -0.45154 -0.44492 -0.43899 -0.42662 -0.42497 -0.40626 -0.39824 -0.38301 -0.37975 -0.36659 -0.35980 -0.35361 -0.34862 -0.34010 -0.33645 -0.32066 -0.31922 -0.29301 -0.28914 -0.28008 -0.25778 -0.25121 -0.24884 -0.24582 -0.13406 -0.06869 -0.06445 0.01700 0.02677 0.03056 0.04813 0.07021 0.08545 0.09805 0.10269 0.11219 0.11327 0.12068 0.12678 0.13403 0.14177 0.14957 0.15893 0.16493 0.17022 0.17408 0.18361 0.20041 0.21028 0.22261 0.23257 0.24026 0.24773 0.24901 0.25589 0.27067 0.27537 0.28688 0.29373 0.32513 0.33441 0.34094 0.35290 0.35717 0.36328 0.38200 0.38699 0.40554 0.41231 0.42786 0.43786 0.46345 0.47294 0.47869 0.49374 0.50771 0.52893 0.55271 0.56889 0.58269 0.58882 0.59705 0.60581 0.62318 0.64209 0.64835 0.66879 0.67639 0.71503 0.73291 0.74184 0.74711 0.77201 0.78389 0.80259 0.80510 0.81811 0.85834 0.86512 0.87368 0.87800 0.89349 0.91616 0.93203 0.95723 0.98156 1.01297 1.04192 1.05284 1.07398 1.08159 1.11689 1.14327 1.17679 1.17785 1.24546 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13276 0.85881 0.99246 0.93166 1.03437 0.94743 1.30443 0.34270 0.23366 0.41091 1.13276 0.85882 0.99008 0.93736 1.10850 1.26433 0.91517 0.38287 0.41697 0.20164 1.13237 0.85936 0.95487 0.89027 1.11560 1.11856 1.20901 0.33829 0.35390 0.44321 1.13238 0.85936 0.95527 0.88996 1.14533 1.11712 1.18074 0.36947 0.34786 0.41324 1.13255 0.85914 0.97929 0.85364 1.16602 1.16417 1.04202 0.36823 0.40134 0.25120 1.13255 0.85916 0.97808 0.85406 1.12965 1.17329 1.07061 0.34866 0.41874 0.26447 1.15979 0.83043 0.90554 0.63476 0.95074 0.96077 0.96176 0.27930 0.14132 0.09500 1.17454 0.81377 0.74154 0.52896 0.86537 0.81602 0.81769 -0.00645 -0.02717 -0.06120 1.17424 0.81421 0.71993 0.67549 0.87548 0.89350 0.91071 0.12326 0.15360 0.13981 1.17427 0.81420 0.72083 0.66369 0.89453 0.88330 0.89185 0.14557 0.12470 0.11991 1.17420 0.81427 0.72323 0.72128 0.93820 0.91490 0.87325 0.23353 0.18023 0.15963 1.17421 0.81418 0.72416 0.65071 0.87623 0.90814 0.91109 0.13224 0.14870 0.17059 1.17419 0.81417 0.72299 0.65686 0.88450 0.89934 0.91824 0.14357 0.14979 0.14493 1.17470 0.81394 0.81017 0.23744 0.84286 0.76075 0.81106 0.14826 0.11555 0.10754 1.17471 0.81393 0.80935 0.24347 0.83506 0.77920 0.79954 0.15305 0.13659 0.08091 0.50912 0.21779 0.50999 0.24389 0.50884 0.23053 0.50975 0.25908 0.50910 0.28016 0.50834 0.25592 0.50658 0.23860 0.50778 0.22810 0.50687 0.22512 0.50109 0.20121 0.50724 0.23481 0.47173 0.14472 0.47208 0.14573 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 O O O O O O N C C C C C C C C H H H H H H H H H H H H H -0.189195 -0.208491 -0.415447 -0.410725 -0.217604 -0.229256 0.080606 0.336931 -0.480228 -0.432853 -0.732712 -0.510244 -0.508567 0.177723 0.174200 0.273096 0.246122 0.260636 0.231171 0.210737 0.235740 0.254824 0.264120 0.268010 0.297705 0.257954 0.383556 0.382195 0.00000 -6.75948957e-01 1.23544844e+00 -9.88375714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7181 3.1402 -2.5122 4.3731 -86.3420 -90.7146 -97.8269 3.2044 9.2861 7.9949 5.2858 0.9132 -6.1991 3.2044 9.2861 7.9949 -13.1372 64.1698 -4.1153 -15.4171 53.7274 10.2613 -1.7597 -8.2789 2.8408 9.7303 -2459.6424 -1664.1627 -590.7808 -57.1611 173.7098 125.9378 35.6289 -2.3411 9.3123 -506.7287 -652.3543 -403.9324 66.5682 -9.9949 3.1389 0 -817.720345 3.12E-9 2.192E-5 3.9298856,0.6789734,-4.608859,2.3824295,6.9040195,5.9440188 C01 [X(C8H13N1O6)] -0.675949 1.2354484 -0.9883757 @ 0.000025015 -0.000036756 -0.000052128 0.000005549 -0.000033429 -0.000049024 -0.000012506 0.000023951 -0.000002943 -0.000006513 0.000008190 0.000034575 0.000015073 -0.000002545 -0.000022111 -0.000024283 0.000030279 0.000032023 0.000014820 0.000040292 0.000050874 -0.000008908 0.000021740 -0.000046174 0.000002870 -0.000006564 0.000011139 -0.000005576 -0.000007211 -0.000000661 0.000007998 0.000005145 -0.000009174 0.000005033 0.000001779 -0.000011327 -0.000009046 -0.000008849 0.000014872 -0.000011771 -0.000071032 0.000075979 0.000018294 -0.000020479 -0.000033769 0.000007135 -0.000014817 -0.000003505 0.000008033 -0.000009285 -0.000010050 0.000002228 0.000017708 -0.000012796 -0.000009550 0.000014500 0.000002980 -0.000003225 0.000016981 -0.000010672 0.000005318 0.000011113 -0.000020537 0.000005308 0.000021630 -0.000020045 -0.000007413 0.000001492 0.000019589 -0.000004956 0.000004054 0.000008447 0.000001472 0.000000382 -0.000000582 -0.000002673 0.000003577 0.000003301 -0.000011071 -0.000016890 0.000037581 -0.000006653 0.000005044 0.000014137 206.0886999999999 AuxInfo=1/0/N:11,12,13,9,10,14,15,8,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1,14.1,15.1/rA:28O1O1OOO1O1NCCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s8;s8;s9;s10;s3s5s12;s4s6s13;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000226041 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H13NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.0886999999999 0 1 AuxInfo=1/0/N:11,12,13,9,10,14,15,8,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1,14.1,15.1/rA:28O1O1OOO1O1NCCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s8;s8;s9;s10;s3s5s12;s4s6s13;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12013.inp" -scrdir="/scratch/" chk=000226041-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 000226041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000067 0.128543 0.032556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.964106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.7664964665 176 412 176 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.0886999999999 AuxInfo=1/0/N:11,12,13,9,10,14,15,8,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1,14.1,15.1/rA:28O1O1OOO1O1NCCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s8;s8;s9;s10;s3s5s12;s4s6s13;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270280 0.000000 7.318383 6.405567 0.000000 6.202047 5.052329 6.928757 0.000000 6.320716 5.070420 2.323764 6.971470 0.000000 5.535409 5.268378 7.060903 2.322125 7.434847 0.000000 1.283237 1.288762 6.256037 5.334924 5.214304 4.983190 0.000000 2.466205 2.460903 4.977571 5.030272 4.420636 4.421250 1.582619 0.000000 3.617918 2.787683 3.765959 5.348007 2.880805 5.261247 2.509469 1.550739 0.000000 3.260566 3.127342 5.346176 3.762103 5.246975 2.866164 2.497381 1.560960 2.615106 0.000000 2.721072 3.689264 5.416354 6.289402 5.123308 5.217739 2.517321 1.539055 2.571948 2.540824 0.000000 4.949188 4.265874 2.401004 5.588300 2.481703 5.401956 3.920581 2.577714 1.541262 3.134408 3.160319 0.000000 4.077639 3.100139 5.524916 2.402708 5.295937 2.479848 3.102012 2.629958 3.104596 1.540463 3.955848 3.625944 0.000000 6.130391 5.119456 1.402731 6.428925 1.248738 6.630489 5.039196 3.923459 2.533229 4.547631 4.523196 1.518672 4.738606 0.000000 5.191328 4.447267 6.451767 1.400818 6.575153 1.250783 4.416796 3.953927 4.548006 2.525179 5.061893 4.808474 1.516790 5.903352 0.000000 3.919370 2.412723 4.039378 4.827973 2.850550 5.206558 2.662884 2.185664 1.102080 2.891113 3.511669 2.177622 2.807660 2.773356 4.280913 0.000000 3.670723 3.016379 4.070982 6.385013 2.752136 6.301166 2.741802 2.177923 1.105441 3.551418 2.767711 2.171072 4.127152 2.747746 5.601307 1.761725 0.000000 3.012751 3.453179 6.398088 4.046438 6.292315 2.698231 2.666533 2.182729 3.543686 1.105408 2.753814 4.160611 2.175228 5.610118 2.717135 3.842749 4.346332 0.000000 4.156193 4.143016 4.878640 4.048649 5.255540 2.866472 3.454614 2.163285 2.938548 1.106153 2.699607 2.891500 2.175475 4.340015 2.785185 3.394245 3.903701 1.760372 0.000000 3.805088 4.568743 4.874459 6.445474 5.042242 5.245274 3.489253 2.171718 2.854075 2.802552 1.103934 2.858540 4.232310 4.231094 5.197378 3.877943 3.161393 3.145261 2.502162 0.000000 2.835028 3.878717 5.614227 7.191831 5.034065 6.274344 2.777688 2.194765 2.800794 3.513067 1.103407 3.503251 4.805488 4.630413 6.031122 3.767113 2.539987 3.755474 3.739213 1.791321 0.000000 2.500240 4.020402 6.437802 6.447989 6.197815 5.097173 2.745336 2.193419 3.530040 2.762359 1.100951 4.171242 4.238636 5.585346 5.141261 4.349189 3.766435 2.515966 2.994146 1.786658 1.784089 0.000000 5.326053 4.575216 2.566742 4.792198 3.199013 4.603110 4.271712 2.870529 2.211541 2.830431 3.594036 1.106054 3.109428 2.131907 4.048346 2.565056 3.109515 3.884362 2.371358 3.192061 4.199027 4.449086 0.000000 5.123954 4.907782 2.647257 6.351165 3.134501 5.797856 4.303205 2.845127 2.207958 3.483500 2.845971 1.106752 4.326934 2.125849 5.414305 3.111122 2.559223 4.360854 3.038528 2.242322 3.123427 3.854270 1.765281 0.000000 3.719463 2.409117 6.200494 2.657958 5.573059 3.151898 2.760929 2.886424 3.361683 2.203251 4.312882 4.243288 1.106455 5.244051 2.137309 2.845386 4.224364 2.588362 3.107629 4.823836 5.021141 4.533942 3.932359 5.009754 0.000000 4.752575 3.426200 4.690994 2.579866 4.495819 3.195143 3.608675 2.945511 2.839977 2.211930 4.328023 3.101573 1.105851 3.961092 2.132684 2.359233 3.892532 3.111679 2.543252 4.466944 5.078399 4.842532 2.509257 3.981275 1.758208 0.000000 8.089407 7.043562 0.995817 7.626756 2.404325 7.942399 7.002905 5.821766 4.496182 6.255890 6.290166 3.272545 6.331436 1.971918 7.268247 4.651701 4.666278 7.324597 5.842862 5.791214 6.391630 7.338229 3.498812 3.549189 6.935309 5.427599 0.000000 6.962438 5.963795 7.674525 0.995890 7.883799 2.400097 6.185814 5.863001 6.267748 4.487842 7.027544 6.423036 3.272617 7.281952 1.969695 5.799871 7.321318 4.627296 4.663735 7.128968 7.982000 7.096234 5.556353 7.122528 3.560381 3.511301 8.377727 0.000000 C8H13NO6 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 0 206.0886999999999 AuxInfo=1/0/N:11,12,13,9,10,14,15,8,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1,14.1,15.1/rA:28O1O1OOO1O1NCCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s8;s8;s9;s10;s3s5s12;s4s6s13;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5715330 0.3699286 0.2723871 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6153 LenP2D= 20647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.28D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -817.180274689477 -817.232538115926 -0.052263426449 -815.003333321447 2.229204794480 -817.411974935377 -2.408641613930 -817.521263393954 -0.109288458577 -817.415712941169 0.105550452785 -817.677198650816 -0.261485709647 -817.713653561125 -0.036454910309 -817.718856688042 -0.005203126917 -817.720322717327 -0.001466029285 -817.720373954090 -0.000051236763 -817.720378524811 -0.000004570720 -817.720399179682 -0.000020654872 -817.720354810745 0.000044368937 -817.720404823011 -0.000050012266 -817.720406335073 -0.000001512062 -817.720407816572 -0.000001481499 -817.720407855710 -0.000000039139 -817.720407867108 -0.000000011398 -817.720407867312 -0.000000000203 -817.720407867479 -0.000000000167 -817.720407867496 -0.000000000017 -817.720407867 22 8.141526336549e+02 -3.991915311402e+03 1.322275773413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.87D-15 1.15D-09 XBig12= 1.92D+02 6.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.87D-15 1.15D-09 XBig12= 1.50D+02 3.51D+00. 84 vectors produced by pass 2 Test12= 7.87D-15 1.15D-09 XBig12= 2.84D-01 6.09D-02. 84 vectors produced by pass 3 Test12= 7.87D-15 1.15D-09 XBig12= 1.86D-04 1.30D-03. 56 vectors produced by pass 4 Test12= 7.87D-15 1.15D-09 XBig12= 1.90D-08 1.33D-05. 6 vectors produced by pass 5 Test12= 7.87D-15 1.15D-09 XBig12= 1.27D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.15D-09 XBig12= 4.78D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.418 3.514 115.093 4.522 4.222 107.570 162.965 16.687 205.158 29.109 24.329 252.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1338.700S Sat Dec 9 02:34:43 2017 -18.82660 -18.82265 -18.81304 -18.81183 -18.78511 -18.78114 -14.21037 -10.05688 -10.05303 -9.99245 -9.94334 -9.93525 -9.93415 -9.92773 -9.91353 -1.11897 -1.03353 -1.02983 -0.96534 -0.95428 -0.94999 -0.80339 -0.73981 -0.72326 -0.64804 -0.63809 -0.62991 -0.55776 -0.55561 -0.51181 -0.49290 -0.48282 -0.46528 -0.45461 -0.45154 -0.44493 -0.43899 -0.42662 -0.42497 -0.40626 -0.39824 -0.38302 -0.37975 -0.36659 -0.35979 -0.35361 -0.34862 -0.34010 -0.33645 -0.32067 -0.31922 -0.29301 -0.28914 -0.28008 -0.25778 -0.25121 -0.24884 -0.24582 -0.13406 -0.06869 -0.06445 0.01699 0.02677 0.03056 0.04812 0.07020 0.08544 0.09805 0.10269 0.11219 0.11327 0.12068 0.12677 0.13402 0.14177 0.14956 0.15893 0.16492 0.17022 0.17407 0.18361 0.20041 0.21028 0.22261 0.23257 0.24026 0.24773 0.24901 0.25589 0.27067 0.27538 0.28688 0.29373 0.32513 0.33441 0.34093 0.35289 0.35715 0.36328 0.38200 0.38700 0.40554 0.41231 0.42786 0.43785 0.46344 0.47293 0.47869 0.49374 0.50770 0.52892 0.55270 0.56888 0.58267 0.58881 0.59704 0.60580 0.62316 0.64209 0.64834 0.66879 0.67639 0.71503 0.73289 0.74184 0.74711 0.77201 0.78388 0.80258 0.80510 0.81809 0.85834 0.86512 0.87367 0.87799 0.89348 0.91616 0.93203 0.95723 0.98155 1.01297 1.04192 1.05283 1.07398 1.08159 1.11689 1.14327 1.17679 1.17784 1.24546 1.27010 1.27969 1.34191 1.41348 1.44647 1.55337 1.55574 1.63222 1.66522 1.67982 1.71424 22.35854 22.37979 22.49076 22.58461 22.60568 22.63342 22.64335 22.65668 31.28887 41.43789 41.44220 41.45351 41.50684 41.51183 41.53511 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 O O O O O O N C C C C C C C C H H H H H H H H H H H H H -0.189179 -0.208484 -0.415444 -0.410722 -0.217607 -0.229258 0.080625 0.336721 -0.480190 -0.432953 -0.732774 -0.510223 -0.508534 0.177726 0.174200 0.273127 0.246122 0.260684 0.231232 0.210763 0.235768 0.254845 0.264126 0.268009 0.297712 0.257970 0.383547 0.382193 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 O O O O O O N C C C C C C C C -0.189179 -0.208484 -0.031897 -0.028529 -0.217607 -0.229258 0.080625 0.336721 0.039058 0.058963 -0.031397 0.021912 0.047147 0.177726 0.174200 0.00000 -7.42857847e-01 -1.20136410e+00 9.82378497e-01 1.12418453e+02 3.51412815e+00 1.15093266e+02 4.52160708e+00 4.22184812e+00 1.07569896e+02 -18.3203 -12.5957 -0.0011 -0.0009 -0.0008 9.6509 11.3778 16.0784 23.0929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1557 11.7661 21.7098 34.4185 53.5786 82.6904 98.8077 117.6105 129.4154 186.4347 209.7135 230.4603 251.7579 276.0089 308.0132 349.3685 390.9832 445.7578 462.2806 501.5770 503.5041 526.5061 560.3510 582.5679 612.5327 638.2202 639.2369 683.1162 759.4757 764.0266 789.3859 815.9205 868.6246 885.9991 937.5449 976.0956 1023.2997 1038.1307 1047.4808 1073.8883 1087.8598 1099.2414 1133.3886 1166.0285 1208.2154 1219.4555 1229.3301 1245.3208 1250.7592 1289.8494 1297.3540 1310.7391 1324.9023 1373.7018 1379.0444 1390.0143 1408.0360 1439.4804 1445.1215 1462.1294 1468.6814 1472.5746 1483.1236 1664.4381 1671.7289 2998.0838 3001.8829 3003.8764 3011.1019 3022.1360 3047.1482 3049.3715 3071.4720 3090.4880 3095.8899 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