Gaussian 09 GINC-KIMIK2032 CBGUSER 000242646 EM64L-G09RevD.01 16-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 222.1326999999999 0 1 AuxInfo=1/0/N:17,14,15,10,11,8,9,12,7,6,13,16,5,2,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s15;s15;s14;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3572.inp" -scrdir="/scratch/" chk=000242646.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 000242646 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 16 16 16 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 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 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 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 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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 17 17 17 15 16 12 13 16 6 13 22 8 9 10 11 12 10 18 11 19 20 21 14 16 25 26 27 17 23 24 28 29 30 1.4691 1.3684 1.2141 1.2056 1.1977 1.4312 1.4 1.0295 1.4125 1.4048 1.4027 1.4065 1.493 1.3927 1.0873 1.3931 1.0957 1.0913 1.0973 1.5029 1.554 1.097 1.097 1.1021 1.5117 1.106 1.1046 1.0982 1.1014 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 13 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 7 3 3 5 12 12 12 25 25 26 1 1 1 17 17 23 1 1 4 15 15 15 28 28 29 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 13 22 22 8 9 9 11 12 12 10 18 18 11 19 19 8 20 20 9 21 21 7 14 14 5 16 16 25 26 27 26 27 27 17 23 24 23 24 24 4 13 13 28 29 30 29 30 30 118.434 125.4695 116.3475 117.958 117.0556 122.4515 120.4895 119.2153 123.011 117.7737 119.4138 120.8778 119.7084 119.1623 120.8455 119.992 120.6956 120.3966 118.9078 121.0234 118.9405 120.0361 120.9926 120.9293 118.0781 126.2699 121.4604 112.2513 112.0015 112.0012 110.475 108.1511 106.9779 106.9742 109.9936 100.4028 108.1336 113.6391 112.9226 110.91 124.8003 107.6019 127.5976 111.275 111.4405 112.0798 107.0011 107.4755 107.3076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 13 13 22 22 6 6 22 22 5 5 9 9 5 5 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 18 18 6 6 19 19 2 2 2 7 7 7 3 3 5 5 1 1 1 23 23 23 24 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 23 24 4 13 8 9 8 9 3 16 3 16 10 18 10 18 11 19 11 19 8 20 8 20 9 21 9 21 2 14 2 14 7 20 7 20 7 21 7 21 25 26 27 25 26 27 1 4 1 4 28 29 30 28 29 30 28 29 30 75.8607 -164.0984 -47.8698 -1.9226 177.9435 176.9781 -3.6934 2.5631 -178.1084 -2.0582 176.3899 172.2754 -9.2764 179.2051 -0.8138 -0.1373 179.8438 -179.1651 1.0009 0.1409 -179.693 0.0507 -179.9255 -179.9905 0.0333 -0.0468 179.9244 179.9922 -0.0365 -179.8311 0.1812 0.1283 -179.8594 0.0403 -179.9831 -179.941 0.0355 -0.0485 179.9806 179.7869 -0.184 -119.2014 119.087 -0.0547 60.7863 -60.9253 179.933 -137.1022 42.759 44.3645 -135.7742 173.1462 -67.5122 52.7673 61.492 -179.1664 -58.8869 -65.9597 53.3819 173.6615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 6953 LenP2D= 22693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00366 0.00630 0.00728 0.00858 0.01269 0.01491 0.01658 0.01705 0.01885 0.01993 0.02035 0.02057 0.02073 0.02110 0.02125 0.02133 0.02214 0.03172 0.04134 0.04842 0.05149 0.05595 0.05625 0.05883 0.07207 0.07463 0.11603 0.13765 0.15193 0.15815 0.15949 0.16000 0.16000 0.16000 0.16005 0.16014 0.16021 0.16072 0.16334 0.20033 0.21966 0.22910 0.23046 0.23642 0.24152 0.24938 0.24947 0.25001 0.25003 0.25046 0.26080 0.26709 0.31064 0.31995 0.32305 0.32665 0.33027 0.33221 0.33471 0.33504 0.33842 0.33911 0.34005 0.34029 0.34039 0.34098 0.34666 0.35118 0.35327 0.37239 0.40783 0.41437 0.42818 0.43675 0.44417 0.44743 0.45616 0.47299 0.50571 0.53488 0.83581 0.99799 1.04041 RFO step: Lambda=-5.80526371D-07. 1 2 3 0.00128379 0.00000187 0.00000000 0.00000127 0.00000079 0.00000079 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 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 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 2.83948 2.65292 2.39439 2.37917 2.34702 2.67608 2.62621 1.94064 2.68941 2.69156 2.68647 2.68697 2.83633 2.65356 2.07344 2.65369 2.06227 2.06867 2.06948 2.88482 2.92722 2.09022 2.09019 2.07933 2.89066 2.08125 2.08586 2.08933 2.08371 2.08524 2.03606 2.24037 2.04837 1.99444 2.04528 2.14868 2.08922 2.06748 2.14097 2.07474 2.10012 2.08973 2.09334 2.08023 2.08717 2.11578 2.10496 2.10099 2.07724 2.12436 2.05574 2.10308 2.10573 2.10285 2.07460 2.20816 2.10305 1.97198 1.93950 1.93944 1.90120 1.87673 1.90310 1.90323 1.92963 1.80680 1.88224 1.96416 1.94904 1.92532 2.17228 1.93738 2.17351 1.90891 1.93712 1.94015 1.88546 1.88748 1.90324 1.50350 -2.67226 -0.63190 0.02633 -3.12256 -3.13766 0.00297 0.00330 -3.13925 -0.00133 3.13765 3.14087 -0.00333 3.13993 -0.00131 -0.00073 3.14121 -3.13994 0.00135 0.00067 -3.14122 0.00007 3.14131 -3.14112 0.00012 -0.00013 3.14137 3.14107 -0.00061 -3.13893 -0.00188 0.00307 3.14011 0.00036 -3.14088 -3.14158 0.00036 -0.00024 3.14145 -3.14153 0.00016 -2.09957 2.09452 -0.00259 1.04656 -1.04253 -3.13964 -3.12676 0.00753 0.01727 -3.13163 3.06802 -1.13654 0.98502 1.05713 3.13575 -1.02587 -1.11937 0.95925 3.08082 0.00004 0.00007 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00001 0.00003 0.00005 0.00005 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00017 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 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 0.00000 -0.00001 0.00005 0.00005 -0.00011 0.00007 -0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00012 -0.00013 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00009 0.00007 -0.00009 0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00007 0.00009 -0.00009 -0.00009 -0.00007 -0.00005 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00007 0.00004 0.00002 0.00011 0.00000 0.00007 0.00001 0.00004 0.00000 0.00002 0.00004 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00010 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00005 0.00000 -0.00012 0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00006 -0.00001 0.00018 -0.00003 -0.00005 -0.00006 -0.00002 -0.00002 0.00045 -0.00036 -0.00016 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00023 0.00016 0.00002 0.00005 -0.00012 0.00011 -0.00359 -0.00358 -0.00379 0.00028 0.00037 0.00021 0.00033 0.00026 0.00038 -0.00020 -0.00024 -0.00025 -0.00029 0.00009 0.00007 -0.00002 -0.00005 -0.00007 -0.00014 0.00006 -0.00002 0.00002 0.00012 0.00007 0.00016 0.00001 0.00009 -0.00003 0.00005 -0.00234 0.00155 -0.00230 0.00159 -0.00002 -0.00011 0.00001 -0.00009 -0.00005 -0.00013 0.00002 -0.00005 0.00163 0.00160 0.00168 -0.00225 -0.00227 -0.00220 -0.00098 -0.00089 -0.00094 -0.00085 -0.00090 -0.00088 -0.00061 -0.00073 -0.00071 -0.00045 -0.00077 -0.00075 -0.00049 -0.00003 0.00012 -0.00010 -0.00008 -0.00017 0.00005 -0.00005 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00020 0.00004 0.00000 0.00007 0.00000 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00006 0.00002 -0.00005 -0.00003 0.00008 0.00000 0.00054 -0.00018 -0.00002 0.00020 0.00006 -0.00008 0.00003 -0.00002 0.00008 -0.00006 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00004 0.00007 -0.00010 0.00016 0.00009 -0.00025 -0.00006 0.00000 0.00009 0.00006 -0.00005 -0.00004 -0.00054 0.00053 0.00021 -0.00002 -0.00009 -0.00005 0.00035 -0.00034 0.00000 0.00044 -0.00024 0.00001 -0.00014 0.00013 -0.00021 0.00462 0.00463 0.00492 -0.00128 -0.00083 -0.00109 -0.00093 -0.00021 -0.00004 0.00024 -0.00018 -0.00062 -0.00105 0.00009 0.00004 -0.00007 -0.00011 -0.00014 -0.00001 0.00003 0.00015 -0.00002 -0.00010 -0.00021 -0.00029 -0.00001 -0.00010 0.00017 0.00008 -0.00016 0.00067 -0.00035 0.00048 0.00006 0.00014 0.00011 0.00018 0.00001 0.00010 -0.00011 -0.00003 0.00071 0.00067 0.00066 -0.00012 -0.00016 -0.00017 -0.00013 0.00032 0.00026 0.00071 0.00140 0.00137 0.00095 0.00110 0.00106 0.00064 0.00125 0.00121 0.00079 0.00002 0.00005 -0.00006 -0.00007 -0.00006 0.00005 0.00002 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00015 0.00006 0.00000 0.00006 0.00001 0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00042 -0.00012 -0.00007 0.00019 0.00006 -0.00008 0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00004 0.00005 -0.00008 0.00012 0.00015 -0.00027 0.00012 -0.00003 0.00004 0.00001 -0.00008 -0.00006 -0.00009 0.00018 0.00005 -0.00004 -0.00006 -0.00002 0.00032 -0.00035 0.00003 0.00021 -0.00007 0.00003 -0.00008 0.00001 -0.00010 0.00103 0.00104 0.00113 -0.00100 -0.00046 -0.00088 -0.00060 0.00005 0.00033 0.00004 -0.00042 -0.00087 -0.00133 0.00018 0.00011 -0.00009 -0.00016 -0.00020 -0.00015 0.00009 0.00013 0.00000 0.00002 -0.00015 -0.00013 0.00000 -0.00001 0.00014 0.00013 -0.00249 0.00222 -0.00264 0.00207 0.00004 0.00003 0.00012 0.00010 -0.00004 -0.00003 -0.00009 -0.00008 0.00234 0.00227 0.00234 -0.00237 -0.00243 -0.00236 -0.00111 -0.00057 -0.00068 -0.00014 0.00051 0.00049 0.00034 0.00037 0.00035 0.00019 0.00047 0.00046 0.00030 2.83950 2.65298 2.39434 2.37910 2.34696 2.67612 2.62623 1.94064 2.68942 2.69152 2.68648 2.68699 2.83648 2.65362 2.07344 2.65375 2.06228 2.06866 2.06946 2.88486 2.92717 2.09023 2.09017 2.07932 2.89069 2.08126 2.08583 2.08932 2.08374 2.08524 2.03648 2.24025 2.04830 1.99464 2.04534 2.14861 2.08923 2.06744 2.14102 2.07472 2.10011 2.08973 2.09334 2.08022 2.08719 2.11577 2.10497 2.10098 2.07724 2.12439 2.05575 2.10305 2.10576 2.10290 2.07452 2.20828 2.10319 1.97171 1.93962 1.93941 1.90124 1.87674 1.90302 1.90317 1.92954 1.80698 1.88229 1.96412 1.94897 1.92529 2.17260 1.93703 2.17354 1.90912 1.93705 1.94018 1.88537 1.88749 1.90314 1.50453 -2.67122 -0.63077 0.02533 -3.12302 -3.13854 0.00237 0.00335 -3.13892 -0.00129 3.13723 3.14000 -0.00466 3.14011 -0.00120 -0.00082 3.14105 -3.14014 0.00120 0.00076 -3.14109 0.00007 3.14133 -3.14126 -0.00001 -0.00013 3.14136 3.14121 -0.00048 -3.14142 0.00034 0.00043 -3.14100 0.00040 -3.14086 -3.14146 0.00046 -0.00028 3.14141 3.14157 0.00008 -2.09723 2.09679 -0.00025 1.04420 -1.04496 3.14118 -3.12787 0.00696 0.01659 -3.13177 3.06853 -1.13605 0.98536 1.05750 3.13610 -1.02567 -1.11889 0.95971 3.08112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000038 0.004814 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.178340e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 17 17 17 15 16 12 13 16 6 13 22 8 9 10 11 12 10 18 11 19 20 21 14 16 25 26 27 17 23 24 28 29 30 1.5026 1.4039 1.2671 1.259 1.242 1.4161 1.3897 1.0269 1.4232 1.4243 1.4216 1.4219 1.5009 1.4042 1.0972 1.4043 1.0913 1.0947 1.0951 1.5266 1.549 1.1061 1.1061 1.1003 1.5297 1.1013 1.1038 1.1056 1.1026 1.1035 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 13 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 7 3 3 5 12 12 12 25 25 26 1 1 1 17 17 23 1 1 4 15 15 15 28 28 29 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 13 22 22 8 9 9 11 12 12 10 18 18 11 19 19 8 20 20 9 21 21 7 14 14 5 16 16 25 26 27 26 27 27 17 23 24 23 24 24 4 13 13 28 29 30 29 30 30 116.6578 128.3638 117.363 114.2731 117.1859 123.1106 119.7035 118.4578 122.6686 118.8736 120.328 119.7324 119.9395 119.1884 119.5861 121.2255 120.6051 120.3778 119.0171 121.7171 117.7852 120.4977 120.6492 120.4847 118.8656 126.5183 120.4956 112.9859 111.1251 111.1217 108.9308 107.5289 109.0396 109.0473 110.5594 103.5222 107.8444 112.5379 111.6716 110.3125 124.4622 111.0036 124.5327 109.3726 110.989 111.1625 108.0286 108.1446 109.0477 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 15 15 13 13 22 22 6 6 22 22 5 5 9 9 5 5 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 18 18 6 6 19 19 2 2 2 7 7 7 3 3 5 5 1 1 1 23 23 23 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 16 16 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 23 24 4 13 8 9 8 9 3 16 3 16 10 18 10 18 11 19 11 19 8 20 8 20 9 21 9 21 2 14 2 14 7 20 7 20 7 21 7 21 25 26 27 25 26 27 1 4 1 4 28 29 30 28 29 30 28 29 86.1443 -153.1093 -36.2051 1.5088 -178.9093 -179.7748 0.1701 0.1892 -179.8659 -0.0763 179.7741 179.9588 -0.1908 179.9048 -0.0753 -0.0421 179.9778 -179.9053 0.0775 0.0383 -179.9789 0.0041 179.9839 -179.9728 0.007 -0.0076 179.9872 179.9702 -0.035 -179.8472 -0.108 0.176 -180.0848 0.0207 -179.9594 -179.9993 0.0207 -0.0137 179.9916 180.0038 0.0092 -120.2966 120.0073 -0.1483 59.9636 -59.7324 180.1119 -179.1501 0.4314 0.9894 -179.4291 175.7847 -65.1191 56.4377 60.5691 179.6653 -58.7779 -64.135 54.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 222.1326999999999 AuxInfo=1/0/N:17,14,15,10,11,8,9,12,7,6,13,16,5,2,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s15;s15;s14;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.023287 0.000000 3.386532 6.926378 0.000000 2.275431 9.536291 3.002663 0.000000 2.683925 6.412558 2.326002 3.502119 0.000000 4.071133 4.999612 2.950277 4.831606 1.431212 0.000000 6.835841 2.360042 5.258594 7.563142 4.232525 2.802556 0.000000 4.792595 4.789054 4.339701 5.883661 2.425430 1.412532 2.429314 0.000000 5.026670 4.173955 2.844495 5.387324 2.485842 1.404776 2.436898 2.445859 0.000000 6.159126 3.636342 5.307101 7.168179 3.706404 2.422218 1.402677 1.392702 2.809265 0.000000 6.339545 2.781030 4.183296 6.768941 3.742700 2.412708 1.406500 2.800283 1.393054 2.423144 0.000000 8.321924 1.214109 6.619932 9.025442 5.724918 4.294361 1.492978 3.816740 3.778541 2.545248 2.482787 0.000000 2.360849 7.166260 1.205583 2.473943 1.399968 2.516663 5.202782 3.751850 2.998633 4.931978 4.389070 6.660312 0.000000 9.100980 2.368217 7.823400 10.009694 6.594854 5.209336 2.569020 4.360967 5.005287 2.968314 3.842224 1.502895 7.697157 0.000000 1.469146 10.462431 4.710637 2.768951 4.106061 5.492525 8.239480 6.087921 6.490936 7.470110 7.797665 9.722382 3.758829 10.426213 0.000000 1.368403 8.672443 2.413291 1.197658 2.454080 3.836656 6.618631 4.850477 4.525295 6.159143 5.906961 8.099518 1.554013 9.038629 2.438317 0.000000 2.441811 10.937782 5.481313 3.149534 4.594527 5.955910 8.657875 6.394409 7.056817 7.779658 8.326411 10.131482 4.438136 10.736628 1.511723 3.096421 0.000000 4.535449 5.747123 4.861483 5.880442 2.643723 2.180349 3.410948 1.087308 3.434482 2.150066 3.887574 4.692772 4.042490 4.984333 5.669650 4.838353 5.843599 0.000000 4.967575 4.825141 2.137314 4.965926 2.747602 2.179981 3.427343 3.443321 1.095693 3.904933 2.160354 4.643034 2.707816 5.968737 6.416589 4.244395 7.071649 4.348033 0.000000 6.856113 3.990590 6.338797 8.014151 4.569132 3.407408 2.169686 2.144762 3.900540 1.091313 3.417729 2.785612 5.871926 2.610191 8.076655 6.991670 8.294366 2.459124 4.996219 0.000000 7.166839 2.443626 4.625011 7.394779 4.642251 3.411484 2.162421 3.897514 2.162180 3.412887 1.097326 2.657785 5.069488 4.152467 8.634937 6.617071 9.215603 4.984770 2.490031 4.319603 0.000000 2.308841 7.045935 3.203374 3.602702 1.029477 2.101434 4.752341 2.553192 3.379623 3.942163 4.513847 6.229662 2.090719 6.908462 3.576628 2.533809 3.921377 2.323475 3.761095 4.618064 5.491743 0.000000 1.992110 10.613240 5.285967 3.781102 4.465872 5.743940 8.372018 6.179649 6.807190 7.525560 8.042815 9.822839 4.322561 10.434653 1.106027 3.245556 2.202150 5.673716 6.833043 8.046553 8.916876 3.837267 0.000000 2.094951 11.038141 4.801555 2.612639 4.720910 6.124207 8.900364 6.886527 6.959975 8.253887 8.313437 10.385286 4.060701 11.192148 1.104643 2.632307 2.192342 6.581575 6.718438 8.938030 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 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 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0.51404 0.25993 0.51078 0.25350 0.50847 0.25165 0.50846 0.25178 0.50584 0.23210 0.50898 0.25775 0.50786 0.22717 0.51120 0.26712 2.9089 7.2633 1.7753 8.0230 -100.0103 -98.2856 -101.1973 1.6933 5.9249 -1.1810 -0.1792 1.5455 -1.3662 1.6933 5.9249 -1.1810 140.2791 1.4266 11.4871 -10.6828 126.1859 55.5752 -2.3442 -6.1917 7.7890 -5.2292 -7625.5112 -919.8368 -210.3367 -187.9513 83.3638 -24.0513 -57.1529 -55.8463 -56.9010 -1421.8782 -1304.3992 -190.8263 -53.4761 -5.1888 -11.4283 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 0 222.1326999999999 AuxInfo=1/0/N:17,14,15,10,11,8,9,12,7,6,13,16,5,2,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s15;s15;s14;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.062558 0.000000 3.602755 7.102042 0.000000 2.342361 9.749268 2.892650 0.000000 2.595181 6.486318 2.366184 3.621866 0.000000 3.975358 5.087252 3.019464 4.948464 1.416119 0.000000 6.774980 2.407730 5.389583 7.740045 4.261215 2.846608 0.000000 4.592994 4.862246 4.417588 6.033038 2.423301 1.423173 2.454673 0.000000 5.062565 4.241944 2.946282 5.507828 2.497529 1.424312 2.468435 2.462302 0.000000 5.994940 3.704315 5.415616 7.338756 3.719331 2.452633 1.421617 1.404202 2.838099 0.000000 6.353743 2.837684 4.302428 6.911931 3.758776 2.439569 1.421882 2.814370 1.404272 2.443185 0.000000 8.269618 1.267058 6.769273 9.217196 5.761938 4.346832 1.500923 3.846316 3.823247 2.564616 2.517057 0.000000 2.434991 7.290476 1.259000 2.474508 1.389732 2.525800 5.271198 3.758624 3.058448 4.967367 4.457687 6.743723 0.000000 9.001929 2.428665 7.990473 10.232035 6.651161 5.283686 2.606812 4.412664 5.074905 3.008516 3.901218 1.526579 7.790173 0.000000 1.502587 10.541853 4.898443 2.799206 4.093886 5.458878 8.227504 5.962230 6.564674 7.364802 7.852396 9.713671 3.835557 10.370214 0.000000 1.403867 8.783757 2.442108 1.241992 2.451959 3.832819 6.667360 4.831178 4.579211 6.165443 5.965901 8.161209 1.549017 9.101131 2.474157 0.000000 2.492390 11.150196 5.534228 3.383537 4.831131 6.147279 8.857652 6.622069 7.222884 7.994601 8.491117 10.324730 4.550534 10.960967 1.529671 3.242026 0.000000 4.224311 5.833343 4.916318 6.017702 2.632288 2.185908 3.447701 1.097218 3.455614 2.171075 3.911584 4.732959 4.019233 5.044556 5.442947 4.777341 6.090532 0.000000 5.082659 4.900145 2.232315 5.046430 2.746944 2.180479 3.460684 3.448910 1.091307 3.929359 2.179871 4.696550 2.772232 6.043744 6.553008 4.312975 7.195490 4.353936 0.000000 6.638177 4.060921 6.444980 8.190649 4.581609 3.438034 2.189363 2.159027 3.932712 1.094691 3.442785 2.803586 5.899414 2.644542 7.914717 6.982755 8.516482 2.482818 5.023925 0.000000 7.237887 2.474785 4.758115 7.538477 4.664825 3.439547 2.161661 3.909214 2.175361 3.425442 1.095121 2.679512 5.157737 4.197947 8.740023 6.701830 9.363658 5.006424 2.525812 4.336518 0.000000 2.031147 7.128344 3.217736 3.707913 1.026941 2.096865 4.789465 2.562903 3.397022 3.963928 4.536283 6.272646 2.039448 6.970828 3.441304 2.465942 4.209643 2.320062 3.760863 4.639486 5.517451 0.000000 2.060250 10.708607 5.616391 3.779591 4.440256 5.701076 8.341298 5.972359 6.927033 7.345935 8.131020 9.793899 4.466363 10.312478 1.101349 3.290769 2.200986 5.297319 7.057528 7.769298 9.082479 3.619858 0.000000 2.119571 11.070106 4.962632 2.467035 4.605149 6.004056 8.819355 6.659692 6.979141 8.058223 8.318021 10.314835 4.071900 11.060184 1.103789 2.579721 2.192093 6.238541 6.826084 8.676946 9.136415 4.114591 1.809786 0.000000 8.853472 3.160403 8.113106 10.205236 6.616175 5.312780 2.907930 4.315957 5.282573 2.979369 4.244623 2.184266 7.812919 1.106097 10.170345 9.048460 10.632069 4.815030 6.289655 2.430222 4.672400 6.840352 10.101194 10.942564 0.000000 8.849201 3.158795 8.112884 10.207865 6.614501 5.310654 2.906242 4.313899 5.280354 2.977575 4.242669 2.184209 7.812220 1.106079 10.171410 9.048761 10.872145 4.813118 6.287398 2.429264 4.670622 6.838221 10.012605 10.846750 1.784328 0.000000 10.072707 2.526863 8.887463 11.231272 7.680932 6.292603 3.514202 5.492374 5.944592 4.089384 4.667892 2.151997 8.772224 1.100335 11.454150 10.123364 12.038477 6.144579 6.846188 3.736363 4.747671 8.042796 11.407869 12.129988 1.796737 1.796807 0.000000 3.445338 12.221063 6.560771 4.187821 5.887768 7.207729 9.907669 7.624314 8.307143 8.996006 9.573591 11.370274 5.597039 11.957664 2.164324 4.213534 1.105624 7.022247 8.277663 9.464610 10.455572 5.219874 2.540804 2.552483 11.609426 11.829862 13.042399 0.000000 2.798966 11.148030 5.155938 2.924035 4.894241 6.216531 8.950722 6.879177 7.127332 8.232574 8.435393 10.419579 4.360535 11.176071 2.182667 3.061129 1.102650 6.502520 6.957057 8.855577 9.222427 4.478919 3.113898 2.517700 10.866321 11.178082 12.228551 1.786856 0.000000 2.732771 10.748551 5.747788 4.067118 4.702545 5.886239 8.441834 6.182747 7.034733 7.502791 8.209601 9.865992 4.692999 10.402290 2.185466 3.649951 1.103462 5.578104 7.141374 7.938087 9.125965 3.997634 2.555744 3.110245 9.982605 10.341871 11.477525 1.788825 1.796563 0.000000 1.3371938 0.1644646 0.1488299 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 6919 LenP2D= 22519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.63D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -819.287219269475 -818.969203467026 0.318015802449 -819.551331494247 -0.582128027221 -819.644704664220 -0.093373169973 -819.697026767918 -0.052322103698 -819.704037026033 -0.007010258115 -819.704352861215 -0.000315835182 -819.704407871271 -0.000055010056 -819.704421564279 -0.000013693008 -819.704469957541 -0.000048393262 -819.704469401785 0.000000555756 -819.704470272086 -0.000000870301 -819.704470296219 -0.000000024133 -819.704470333994 -0.000000037775 -819.704470336435 -0.000000002442 -819.704470336541 -0.000000000105 -819.704470336581 -0.000000000040 -819.704470336593 -0.000000000012 -819.704470337 18 8.168233417548e+02 -4.152440250696e+03 1.397424418904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14443959e+00 2.85758969e+00 6.98443115e-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 8 8 8 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 -0.013699177 0.009525900 0.014412567 -0.036936829 -0.067878829 -0.009111909 -0.018762501 -0.075284054 -0.005522676 0.050296180 -0.034110397 -0.044086222 -0.007806242 -0.000163696 0.001764426 0.021680118 0.008101381 0.000806856 -0.008141048 -0.003941504 -0.000503191 0.001348045 0.000000970 0.000065740 0.001492329 -0.017316423 -0.002441314 -0.002506887 0.011181954 0.001445850 -0.002155090 -0.008653068 -0.001238269 0.030890021 0.053975963 0.007304718 0.023226194 0.071935562 0.001581494 -0.014667787 0.010268593 0.001052073 0.002465529 0.002532906 0.011416575 -0.054142201 0.019371714 0.029426007 0.006411368 0.004158369 -0.010562891 0.004456882 0.004692051 0.000553469 -0.000764151 0.004552032 0.000820458 -0.001263251 0.001859391 0.000243302 -0.000430142 0.002347398 0.000268331 0.000999363 -0.006529051 -0.000776745 0.007771744 0.000382847 -0.002420042 0.001897102 0.001698747 -0.000038241 0.003668902 0.004165531 -0.003318227 0.003529946 0.003173491 0.004386550 0.000673142 -0.003312962 -0.000410482 0.003985720 0.001684099 0.002562368 0.000513367 -0.002037997 0.000040825 -0.004030648 0.003619083 0.002278601 0.075284054 0.019502455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.724850831331 -819.724877872676 -0.000027041346 -819.724877762470 0.000000110206 -819.724877984279 -0.000000221808 -819.724878090299 -0.000000106020 -819.724878103451 -0.000000013152 -819.724878103926 -0.000000000476 -819.724878103980 -0.000000000053 -819.724878103996 -0.000000000016 -819.724878104 9 8.158791235680e+02 -4.123055252623e+03 1.383306105096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836978 -18.791516 -18.769986 -18.753435 -14.069290 -10.056978 -10.037965 -9.992399 -9.981779 -9.980816 -9.932891 -9.932553 -9.927792 -9.921483 -9.919694 -9.913611 -9.902729 -1.037133 -0.980456 -0.961513 -0.947813 -0.892361 -0.796167 -0.733664 -0.713179 -0.700175 -0.675545 -0.644436 -0.604463 -0.582128 -0.565919 -0.529368 -0.512424 -0.510010 -0.495354 -0.449610 -0.438763 -0.432306 -0.423131 -0.418162 -0.411306 -0.404383 -0.399891 -0.396132 -0.381746 -0.377306 -0.368658 -0.367162 -0.361614 -0.352087 -0.344590 -0.335625 -0.324695 -0.319713 -0.317565 -0.290261 -0.283117 -0.261878 -0.248314 -0.232595 -0.220382 -0.203084 -0.120673 -0.089266 -0.057365 -0.016284 0.017710 0.017999 0.059945 0.071848 0.078627 0.085625 0.095144 0.097281 0.116929 0.126561 0.129345 0.133017 0.140064 0.146332 0.148771 0.161893 0.165871 0.168553 0.175470 0.178627 0.182985 0.199274 0.213460 0.218364 0.221752 0.231400 0.236011 0.243620 0.251056 0.257065 0.260807 0.266842 0.272220 0.281000 0.287080 0.298113 0.306433 0.312902 0.316438 0.322379 0.329495 0.334729 0.340115 0.360324 0.364098 0.374199 0.378210 0.388844 0.395043 0.401400 0.417935 0.421710 0.430967 0.436169 0.443030 0.454896 0.459968 0.474553 0.491107 0.498803 0.512067 0.517631 0.532829 0.562817 0.588928 0.608412 0.616251 0.632734 0.651419 0.674288 0.691914 0.721863 0.724678 0.749184 0.761682 0.770554 0.795130 0.802784 0.809391 0.827805 0.851425 0.859985 0.870337 0.878274 0.897297 0.911753 0.928972 0.940911 0.960638 0.973066 0.984481 1.006355 1.036466 1.051806 1.054767 1.063677 1.069761 1.093034 1.103800 1.122270 1.148459 1.189428 1.210401 1.265927 1.291044 1.328063 1.372913 1.414128 1.457052 1.641109 1.651044 1.672543 1.733404 22.267821 22.329649 22.462308 22.488546 22.536169 22.556099 22.568314 22.591382 22.607203 22.649576 22.715201 22.763032 31.476780 41.476321 41.511156 41.532358 41.539310 29.116051 29.116648 29.116978 29.117269 22.043954 15.956136 15.956762 15.956902 15.959797 15.956806 15.954202 15.954401 15.953852 15.954093 15.953935 15.956783 15.954660 2.472768 2.540954 2.799454 2.619507 2.134708 1.567243 1.593071 1.662384 1.601875 1.551410 1.692089 1.655737 1.436264 1.695400 1.638582 1.667495 1.390233 1.591274 1.459674 1.471648 1.424958 1.776954 1.737925 1.425062 1.333345 1.132126 1.266800 2.154084 1.507913 1.403356 1.368063 1.874557 1.444574 1.403071 1.570738 1.582463 1.607853 1.522207 1.959556 2.098405 2.505132 1.145537 2.442964 1.679853 2.351066 2.136096 1.973882 1.388804 1.995396 2.213590 2.258408 1.452385 1.298915 1.341750 1.216394 1.241680 1.827248 2.127436 1.262895 1.571067 1.226873 1.160303 1.310054 1.278434 1.569741 1.665131 1.119325 1.310223 1.355955 2.000163 1.394045 1.683163 1.788494 1.817699 1.197643 1.375660 1.183450 1.412916 1.682493 1.304023 1.503077 1.502521 1.477114 1.376546 2.009974 1.339381 1.569909 2.334724 1.776562 1.381393 1.813644 1.706535 2.231443 1.803475 1.699291 1.779319 1.722240 1.857468 2.063757 2.438575 2.109000 2.532744 1.483006 2.540857 2.130207 1.866973 2.251893 1.636959 2.444165 3.153878 2.520493 2.154563 2.231660 2.594858 2.776952 2.721022 2.220739 2.283018 2.364822 2.637163 2.649180 2.500362 2.685201 2.646691 2.545922 2.723998 2.503398 2.661300 2.627624 2.678322 2.649318 2.930542 2.681878 2.942389 2.871486 2.733405 2.730421 2.909290 2.917013 2.892656 2.725233 2.985936 2.525451 2.797870 2.610035 2.621561 2.731133 2.665967 2.888763 2.741788 2.765503 2.912296 2.764336 2.785585 3.022308 3.275211 3.330934 3.262290 5.038991 5.136898 5.107222 5.231791 57.412145 57.416756 57.404926 57.412391 57.385335 57.406657 57.404472 57.380875 57.392638 57.386103 57.398896 57.382492 80.072507 105.848209 105.842534 105.843782 105.844851 8.158791235680D+02 PT2073.100S 2018-01-16T23:10:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O 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 -0.271980 -0.189465 -0.168503 -0.154759 -0.460811 0.526869 0.312178 -0.478293 -0.342258 -0.324532 -0.376760 0.128288 0.111631 -0.817636 -0.256394 0.116072 -0.681061 0.232146 0.308816 0.247183 0.279889 0.336003 0.226031 0.235722 0.239888 0.239759 0.262058 0.233269 0.264973 0.221679 0.00000 -10.05698 -10.03797 -9.99240 -9.98178 -9.98082 -9.93289 -9.93255 -9.92779 -9.92148 -9.91969 -9.91361 -9.90273 -1.03713 -0.98046 -0.96151 -0.94781 -0.89236 -0.79617 -0.73366 -0.71318 -0.70018 -0.67554 -0.64444 -0.60446 -0.58213 -0.56592 -0.52937 -0.51242 -0.51001 -0.49535 -0.44961 -0.43876 -0.43231 -0.42313 -0.41816 -0.41131 -0.40438 -0.39989 -0.39613 -0.38175 -0.37731 -0.36866 -0.36716 -0.36161 -0.35209 -0.34459 -0.33562 -0.32469 -0.31971 -0.31756 -0.29026 -0.28312 -0.26188 -0.24831 -0.23260 -0.22038 -0.20308 -0.12067 -0.08927 -0.05737 -0.01628 0.01771 0.01800 0.05995 0.07185 0.07863 0.08562 0.09514 0.09728 0.11693 0.12656 0.12934 0.13302 0.14006 0.14633 0.14877 0.16189 0.16587 0.16855 0.17547 0.17863 0.18299 0.19927 0.21346 0.21836 0.22175 0.23140 0.23601 0.24362 0.25106 0.25706 0.26081 0.26684 0.27222 0.28100 0.28708 0.29811 0.30643 0.31290 0.31644 0.32238 0.32950 0.33473 0.34012 0.36032 0.36410 0.37420 0.37821 0.38884 0.39504 0.40140 0.41794 0.42171 0.43097 0.43617 0.44303 0.45490 0.45997 0.47455 0.49111 0.49880 0.51207 0.51763 0.53283 0.56282 0.58893 0.60841 0.61625 0.63273 0.65142 0.67429 0.69191 0.72186 0.72468 0.74918 0.76168 0.77055 0.79513 0.80278 0.80939 0.82780 0.85143 0.85998 0.87034 0.87827 0.89730 0.91175 0.92897 0.94091 0.96064 0.97307 0.98448 1.00636 1.03647 1.05181 1.05477 1.06368 1.06976 1.09303 1.10380 1.12227 1.14846 1.18943 1.21040 1.26593 1.29104 1.32806 1.37291 1.41413 1.45705 1.64111 1.65104 1.67254 1.73340 22.26782 22.32965 22.46231 22.48855 22.53617 22.55610 22.56831 22.59138 22.60720 22.64958 22.71520 22.76303 31.47678 41.47632 41.51116 41.53236 41.53931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83698 -18.79152 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85933 0.94641 0.89647 1.11569 1.07261 1.22937 0.35009 0.26111 0.45343 1.13255 0.85915 0.97715 0.86723 1.27805 1.12014 0.96294 0.39461 0.28749 0.34498 1.13255 0.85912 0.97989 0.86111 1.31326 1.04681 1.00662 0.41653 0.22970 0.34921 1.13257 0.85909 0.98336 0.85322 1.15596 1.18824 1.02124 0.27437 0.34927 0.36305 1.15914 0.83109 0.82557 0.75163 0.97819 1.01939 1.12478 0.11945 0.19443 0.43955 1.17441 0.81407 0.76858 0.31091 0.81079 0.94504 0.80884 -0.11428 -0.18899 0.15445 1.17437 0.81392 0.75318 0.46652 0.90052 0.90440 0.80037 -0.08471 -0.22700 0.18085 1.17433 0.81407 0.74543 0.56438 0.92694 0.89976 0.80382 0.16044 0.12902 0.24790 1.17435 0.81404 0.75029 0.57198 0.92841 0.92269 0.77594 0.03415 0.15026 0.22170 1.17439 0.81398 0.75282 0.57045 0.92340 0.92227 0.76308 0.03532 0.13830 0.22666 1.17441 0.81395 0.75499 0.58409 0.93152 0.92725 0.74186 0.08704 0.13428 0.20759 1.17466 0.81385 0.79331 0.34330 0.90981 0.85903 0.68138 0.07006 0.06829 0.16708 1.17449 0.81410 0.78867 0.27981 0.87922 0.84628 0.77522 0.11549 0.08587 0.15500 1.17420 0.81426 0.72596 0.71876 0.92708 0.89303 0.91758 0.24347 0.17717 0.19929 1.17447 0.81418 0.75290 0.60906 0.70564 0.93242 0.92821 0.07549 0.13963 0.12176 1.17465 0.81387 0.80717 0.28061 0.91560 0.78362 0.73839 0.09905 0.06092 0.15550 1.17422 0.81441 0.72779 0.67513 0.91740 0.92593 0.87766 0.19591 0.20753 0.13962 0.51481 0.25755 0.50527 0.18541 0.51683 0.23905 0.50838 0.21040 0.48225 0.15701 0.51532 0.25732 0.50966 0.24630 0.50497 0.25864 0.50495 0.25840 0.50566 0.23138 0.50599 0.26749 0.50770 0.23837 0.50841 0.26470 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 O O O 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 -0.316887 -0.224291 -0.194799 -0.180352 -0.443220 0.516176 0.317575 -0.466086 -0.343803 -0.320665 -0.356983 0.119235 0.085848 -0.790790 -0.253755 0.170616 -0.655606 0.227642 0.309317 0.244125 0.281217 0.360737 0.227359 0.244041 0.236388 0.236654 0.262959 0.226530 0.253927 0.226891 0.00000 1.11756418e+00 3.07933189e+00 9.58007168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8406 7.8269 2.4350 8.6751 -102.8092 -100.7232 -99.5542 5.5755 0.0743 0.0223 -1.7803 0.3057 1.4746 5.5755 0.0743 0.0223 147.8285 8.9214 8.8294 -18.1583 149.6020 53.6718 10.2053 -4.9772 10.9346 1.1364 -7902.6288 -973.6893 -224.2677 -71.6526 -177.2291 6.6375 -77.6395 -114.7883 -79.3270 -1471.9750 -1318.7745 -193.8916 -45.3460 -19.4150 -19.7505 0 -819.7248781 7.382E-9 7.315E-5 -1.3236078,0.2272448,1.096363,4.145221,0.0552188,0.0165518 C01 [X(C12H13N1O4)] 1.1175642 3.0793319 0.9580072 @ -0.000032270 0.000017458 -0.000064742 0.000005044 0.000055112 -0.000187843 0.000000820 0.000007605 0.000009876 -0.000000793 -0.000037361 -0.000077049 0.000087887 0.000039323 -0.000040683 -0.000007488 -0.000004928 -0.000040877 0.000010742 0.000072971 -0.000154329 0.000029801 0.000018942 0.000023937 0.000049642 0.000003510 0.000016856 -0.000034682 0.000009440 -0.000013041 -0.000009730 -0.000022370 0.000002121 -0.000078002 -0.000202390 0.000517274 0.000024568 -0.000064883 -0.000020731 0.000007895 0.000056559 -0.000164926 -0.000009601 0.000041879 0.000040393 -0.000050683 -0.000068264 0.000108153 0.000001115 0.000014017 0.000026176 -0.000000265 -0.000003539 0.000004633 0.000003929 -0.000006098 0.000005160 0.000001102 -0.000000742 -0.000003313 0.000003938 0.000012002 -0.000005526 -0.000021572 0.000014877 0.000053758 0.000003637 0.000010310 -0.000000157 -0.000004060 0.000009779 -0.000009632 -0.000023329 0.000038401 0.000010724 0.000003504 -0.000021979 -0.000011085 0.000019546 0.000011808 -0.000001112 0.000007417 0.000000307 -0.000016038 -0.000000153 0.000000198 -0.000003220 0.000012041 -0.000001944 -0.000004755 222.1326999999999 AuxInfo=1/0/N:17,14,15,10,11,8,9,12,7,6,13,16,5,2,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s15;s15;s14;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000242646 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:17,14,15,10,11,8,9,12,7,6,13,16,5,2,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s15;s15;s14;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13942.inp" -scrdir="/scratch/" chk=000242646-Freq.chk nprocshared=4 mem=7GB #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 000242646 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 16 16 16 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 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 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 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 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| 0.000515 0.000080 0.060538 0.020775 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.597849e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.1451247335 196 460 196 62 62 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 30 30 30 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 0 222.1326999999999 AuxInfo=1/0/N:17,14,15,10,11,8,9,12,7,6,13,16,5,2,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s15;s15;s14;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.062559 0.000000 3.602755 7.102042 0.000000 2.342361 9.749268 2.892650 0.000000 2.595181 6.486318 2.366184 3.621866 0.000000 3.975357 5.087252 3.019464 4.948465 1.416119 0.000000 6.774980 2.407730 5.389583 7.740046 4.261215 2.846608 0.000000 4.592993 4.862247 4.417588 6.033038 2.423300 1.423173 2.454673 0.000000 5.062565 4.241944 2.946282 5.507829 2.497529 1.424312 2.468434 2.462302 0.000000 5.994939 3.704315 5.415615 7.338756 3.719331 2.452633 1.421617 1.404202 2.838098 0.000000 6.353743 2.837684 4.302428 6.911931 3.758776 2.439569 1.421882 2.814370 1.404271 2.443185 0.000000 8.269619 1.267058 6.769273 9.217196 5.761938 4.346832 1.500923 3.846316 3.823247 2.564616 2.517057 0.000000 2.434990 7.290476 1.259000 2.474508 1.389732 2.525800 5.271198 3.758624 3.058448 4.967367 4.457687 6.743724 0.000000 9.001928 2.428665 7.990472 10.232035 6.651161 5.283686 2.606812 4.412664 5.074904 3.008516 3.901218 1.526578 7.790172 0.000000 1.502587 10.541854 4.898443 2.799206 4.093887 5.458878 8.227505 5.962230 6.564674 7.364802 7.852396 9.713671 3.835557 10.370214 0.000000 1.403867 8.783758 2.442108 1.241992 2.451959 3.832819 6.667360 4.831179 4.579212 6.165444 5.965902 8.161210 1.549017 9.101132 2.474156 0.000000 2.492390 11.150197 5.534228 3.383536 4.831131 6.147279 8.857652 6.622069 7.222884 7.994601 8.491118 10.324731 4.550534 10.960967 1.529672 3.242025 0.000000 4.224310 5.833343 4.916317 6.017701 2.632287 2.185907 3.447701 1.097218 3.455613 2.171076 3.911584 4.732959 4.019233 5.044556 5.442947 4.777341 6.090531 0.000000 5.082659 4.900145 2.232316 5.046431 2.746945 2.180479 3.460684 3.448911 1.091307 3.929359 2.179871 4.696550 2.772233 6.043744 6.553009 4.312976 7.195491 4.353936 0.000000 6.638177 4.060921 6.444980 8.190649 4.581609 3.438034 2.189364 2.159028 3.932711 1.094691 3.442785 2.803585 5.899414 2.644542 7.914718 6.982756 8.516483 2.482819 5.023925 0.000000 7.237887 2.474785 4.758115 7.538478 4.664825 3.439548 2.161661 3.909215 2.175361 3.425442 1.095121 2.679512 5.157737 4.197946 8.740024 6.701831 9.363658 5.006425 2.525812 4.336518 0.000000 2.031147 7.128345 3.217736 3.707914 1.026941 2.096865 4.789466 2.562903 3.397022 3.963928 4.536283 6.272646 2.039447 6.970827 3.441304 2.465943 4.209643 2.320061 3.760864 4.639486 5.517451 0.000000 2.060250 10.708607 5.616391 3.779591 4.440256 5.701076 8.341298 5.972359 6.927033 7.345935 8.131020 9.793899 4.466362 10.312478 1.101349 3.290768 2.200986 5.297319 7.057528 7.769299 9.082480 3.619858 0.000000 2.119571 11.070106 4.962632 2.467034 4.605149 6.004055 8.819355 6.659691 6.979141 8.058223 8.318021 10.314835 4.071899 11.060183 1.103788 2.579720 2.192094 6.238540 6.826084 8.676946 9.136415 4.114591 1.809786 0.000000 8.853472 3.160404 8.113106 10.205236 6.616175 5.312780 2.907931 4.315958 5.282573 2.979369 4.244623 2.184266 7.812919 1.106098 10.170346 9.048460 10.632069 4.815030 6.289655 2.430222 4.672401 6.840352 10.101194 10.942564 0.000000 8.849200 3.158795 8.112884 10.207866 6.614500 5.310654 2.906242 4.313899 5.280353 2.977575 4.242669 2.184209 7.812219 1.106078 10.171410 9.048762 10.872145 4.813118 6.287397 2.429263 4.670622 6.838221 10.012604 10.846750 1.784328 0.000000 10.072706 2.526863 8.887462 11.231272 7.680931 6.292602 3.514201 5.492374 5.944591 4.089384 4.667892 2.151996 8.772223 1.100334 11.454149 10.123364 12.038476 6.144579 6.846187 3.736363 4.747671 8.042795 11.407868 12.129987 1.796737 1.796807 0.000000 3.445338 12.221063 6.560771 4.187821 5.887768 7.207729 9.907669 7.624314 8.307143 8.996006 9.573591 11.370274 5.597038 11.957664 2.164325 4.213533 1.105624 7.022246 8.277664 9.464610 10.455572 5.219874 2.540804 2.552483 11.609426 11.829862 13.042398 0.000000 2.798966 11.148030 5.155938 2.924034 4.894240 6.216531 8.950722 6.879177 7.127332 8.232573 8.435393 10.419579 4.360534 11.176071 2.182668 3.061128 1.102650 6.502519 6.957058 8.855577 9.222428 4.478919 3.113898 2.517700 10.866320 11.178081 12.228550 1.786857 0.000000 2.732771 10.748552 5.747787 4.067117 4.702545 5.886239 8.441834 6.182747 7.034733 7.502791 8.209601 9.865993 4.692999 10.402290 2.185466 3.649951 1.103462 5.578104 7.141375 7.938087 9.125965 3.997634 2.555745 3.110245 9.982605 10.341871 11.477525 1.788825 1.796562 0.000000 C12H13NO4 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 0 222.1326999999999 AuxInfo=1/0/N:17,14,15,10,11,8,9,12,7,6,13,16,5,2,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s15;s15;s14;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3371939 0.1644646 0.1488299 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= 8256 NPrTT= 42591 LenC2= 6919 LenP2D= 22519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.63D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -819.297577074279 -818.426139946066 0.871437128212 -818.903341035158 -0.477201089092 -817.252970191160 1.650370843998 -819.684061537738 -2.431091346578 -819.686726792566 -0.002665254828 -819.721208025773 -0.034481233208 -819.724346014540 -0.003137988767 -819.724681252770 -0.000335238230 -819.724717248881 -0.000035996111 -819.724731471496 -0.000014222615 -819.724734291226 -0.000002819730 -819.724848487820 -0.000114196594 -819.724848070622 0.000000417198 -819.724848809426 -0.000000738804 -819.724848838471 -0.000000029045 -819.724848859582 -0.000000021110 -819.724848865391 -0.000000005809 -819.724848865567 -0.000000000176 -819.724848865617 -0.000000000050 -819.724848865591 0.000000000026 -819.724848866 21 8.158792456407e+02 -4.123055568552e+03 1.383306349312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202078. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 7.20D+02 2.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 2.38D+02 3.00D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 7.73D-01 8.87D-02. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 3.57D-04 2.07D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 5.62D-08 2.16D-05. 13 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 4.90D-12 3.35D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 1.19D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.302 9.015 155.028 -3.395 6.095 76.583 467.810 25.972 355.971 -11.044 24.103 115.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.500S 2018-01-16T23:17:31.000+01:00 -18.83697 -18.79151 -18.76998 -18.75344 -14.06929 -10.05697 -10.03796 -9.99240 -9.98178 -9.98081 -9.93289 -9.93255 -9.92778 -9.92148 -9.91969 -9.91361 -9.90273 -1.03713 -0.98045 -0.96151 -0.94781 -0.89236 -0.79617 -0.73366 -0.71318 -0.70017 -0.67555 -0.64443 -0.60446 -0.58212 -0.56592 -0.52937 -0.51242 -0.51001 -0.49535 -0.44961 -0.43876 -0.43231 -0.42313 -0.41816 -0.41130 -0.40438 -0.39989 -0.39613 -0.38174 -0.37730 -0.36866 -0.36716 -0.36161 -0.35209 -0.34459 -0.33562 -0.32469 -0.31971 -0.31756 -0.29026 -0.28311 -0.26187 -0.24831 -0.23259 -0.22038 -0.20308 -0.12067 -0.08927 -0.05737 -0.01628 0.01772 0.01800 0.05995 0.07185 0.07864 0.08564 0.09515 0.09728 0.11693 0.12657 0.12935 0.13301 0.14007 0.14634 0.14878 0.16190 0.16587 0.16856 0.17547 0.17863 0.18299 0.19926 0.21347 0.21837 0.22175 0.23140 0.23602 0.24364 0.25104 0.25707 0.26083 0.26685 0.27223 0.28101 0.28708 0.29812 0.30642 0.31291 0.31644 0.32238 0.32951 0.33472 0.34014 0.36032 0.36410 0.37421 0.37823 0.38887 0.39507 0.40140 0.41794 0.42174 0.43096 0.43619 0.44303 0.45490 0.45996 0.47455 0.49117 0.49880 0.51206 0.51764 0.53280 0.56282 0.58893 0.60843 0.61627 0.63274 0.65146 0.67427 0.69189 0.72187 0.72469 0.74918 0.76165 0.77056 0.79512 0.80278 0.80940 0.82781 0.85142 0.86000 0.87033 0.87825 0.89730 0.91175 0.92895 0.94095 0.96063 0.97305 0.98448 1.00634 1.03652 1.05180 1.05478 1.06368 1.06976 1.09303 1.10380 1.12226 1.14847 1.18941 1.21041 1.26593 1.29107 1.32806 1.37293 1.41416 1.45708 1.64112 1.65104 1.67253 1.73339 22.26783 22.32965 22.46232 22.48855 22.53617 22.55611 22.56832 22.59139 22.60720 22.64958 22.71521 22.76304 31.47678 41.47633 41.51116 41.53236 41.53931 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 O O O 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 -0.316914 -0.224288 -0.194773 -0.180387 -0.443327 0.516217 0.317657 -0.466157 -0.343699 -0.320627 -0.357060 0.119229 0.085796 -0.790756 -0.253705 0.170679 -0.655641 0.227665 0.309299 0.244097 0.281222 0.360756 0.227343 0.244028 0.236380 0.236649 0.262954 0.226532 0.253935 0.226896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.316914 -0.224288 -0.194773 -0.180387 -0.082572 0.516217 0.317657 -0.238492 -0.034399 -0.076530 -0.075837 0.119229 0.085796 -0.054773 0.217666 0.170679 0.051722 0.00000 1.20984891e+00 -3.17995244e+00 -2.70730158e-01 2.74302133e+02 9.01480226e+00 1.55027778e+02 -3.39516985e+00 6.09486602e+00 7.65834777e+01 -8.7228 -4.7228 -2.7253 -0.0005 -0.0003 0.0003 28.6464 30.2043 50.3627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5906 30.1880 50.3388 63.6578 79.3648 85.2200 92.1451 138.3271 143.8143 153.4839 208.1415 209.5360 283.0627 294.8597 316.5516 351.0902 369.3574 395.5846 410.3083 461.9843 474.2949 490.0093 532.1593 568.2115 593.6491 628.4847 685.4726 729.1738 744.7997 754.5852 770.8013 803.2069 821.7256 836.2015 837.6162 878.6561 886.4544 945.4791 957.9827 1003.6590 1005.9573 1013.7289 1029.0385 1069.4636 1077.4010 1096.6711 1128.6356 1150.6581 1177.9247 1191.5660 1265.5999 1276.2320 1280.4393 1308.1693 1352.0027 1364.5221 1374.7790 1394.4775 1423.3973 1447.0207 1458.8396 1462.9001 1464.1308 1483.6600 1496.8368 1510.2196 1569.3473 1598.7615 1621.0281 1631.8353 1665.2047 2983.9883 2996.2911 3034.8401 3068.3106 3091.6908 3097.7935 3119.5736 3123.8126 3125.3895 3155.0945 3157.8874 3196.1238 3474.0594 4.1118 4.0428 4.3042 6.2118 4.7255 4.8644 4.4185 1.1428 4.0146 4.3108 3.8201 1.4330 2.6927 5.2374 4.6796 8.8230 5.3278 4.1902 2.9555 5.3805 4.8634 3.8083 5.0141 4.8510 2.2859 7.0941 4.8177 3.9850 3.3503 2.1602 2.0475 1.7170 2.4954 1.4173 5.2543 5.4516 1.3867 2.1903 1.3790 3.0689 2.6960 1.4412 1.6640 3.5366 3.6724 2.2209 1.3329 1.7988 3.6000 1.1435 1.9558 1.2503 3.1409 1.3511 1.2624 1.5765 2.7923 1.2270 4.3100 1.0978 1.0883 1.0503 1.0450 1.0516 1.9804 2.8696 5.2859 5.9171 6.5659 8.2108 9.7906 1.0375 1.0362 1.0596 1.0970 1.0975 1.1033 1.0893 1.1067 1.0989 1.0912 1.0942 1.0951 1.0766 0.0020 0.0022 0.0064 0.0148 0.0175 0.0208 0.0221 0.0129 0.0489 0.0598 0.0975 0.0371 0.1271 0.2683 0.2763 0.6408 0.4282 0.3863 0.2932 0.6766 0.6446 0.5388 0.8366 0.9228 0.4746 1.6510 1.3337 1.2483 1.0950 0.7247 0.7167 0.6526 0.9928 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