Gaussian 09 GINC-KIMIK2034 CBGUSER 000222197 EM64L-G09RevD.01 30-Nov-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 182.11189999999993 0 1 AuxInfo=1/0/N:12,9,13,10,14,5,11,7,6,8,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:25OO1O1N2CC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s6;s1s3s5;s1;s7;s4s7;s9;s10;s4s13;s5;s5;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32031.inp" -scrdir="/scratch/" chk=000222197.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 000222197 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 5 5 5 5 6 7 7 9 9 9 10 10 11 12 12 12 13 13 14 8 9 6 8 11 14 6 8 15 16 7 10 11 12 17 18 13 19 20 21 22 23 14 24 25 1.3714 1.4657 1.208 1.2051 1.356 1.3601 1.5185 1.5076 1.1137 1.1168 1.4915 1.4057 1.4084 1.5135 1.1056 1.1047 1.3955 1.0953 1.0971 1.0967 1.1011 1.0972 1.4046 1.0885 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 6 6 6 8 8 15 2 2 5 6 6 10 1 1 3 1 1 1 12 12 17 7 7 13 4 4 7 9 9 9 21 21 22 10 10 14 4 4 13 1 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 14 8 15 16 15 16 16 5 7 7 10 11 11 3 5 5 12 17 18 17 18 18 13 19 19 7 20 20 21 22 23 22 23 23 14 24 24 13 25 25 118.1041 118.3527 112.7859 110.8795 108.894 108.0976 109.7406 106.2334 122.4693 121.7 115.8308 118.2533 123.3991 118.3372 123.4824 108.1391 128.3285 110.0192 100.5777 108.3258 113.449 112.8121 110.8723 119.465 119.5581 120.9766 122.588 115.5281 121.8815 111.3999 111.1692 111.7338 107.3148 107.723 107.276 118.6517 120.783 120.565 122.5981 115.8954 121.5064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 14 14 11 11 8 8 15 15 16 16 6 6 15 15 16 16 2 2 5 5 6 6 11 11 6 6 10 10 1 1 1 17 17 17 18 18 18 7 7 19 19 10 10 24 24 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 8 8 9 9 9 11 11 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 3 5 12 17 18 7 20 13 25 2 7 2 7 2 7 1 3 1 3 1 3 10 11 10 11 13 19 13 19 4 20 4 20 21 22 23 21 22 23 21 22 23 14 24 14 24 4 25 4 25 -3.0651 179.3166 76.6773 -163.3965 -47.0587 0.0643 -179.3941 0.4917 -179.6749 19.2193 -160.8007 140.6086 -39.4114 -102.8532 77.1268 -105.7352 76.7971 131.3102 -46.1575 15.8592 -161.6084 -24.0924 154.7139 155.9274 -25.2662 179.8125 -0.0012 0.9447 -178.8691 -179.5852 -0.1607 -0.7798 178.6447 171.9425 -68.4171 51.3985 60.1652 179.8056 -60.3788 -66.9742 52.6663 172.4818 -0.4329 179.7695 179.3782 -0.4194 -0.3055 179.8703 179.4926 -0.3316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5059 LenP2D= 17059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.42D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00381 0.00568 0.00597 0.00777 0.01640 0.01990 0.02055 0.02075 0.02085 0.02101 0.02118 0.02198 0.02554 0.03612 0.04020 0.05084 0.05158 0.05611 0.05691 0.05853 0.06311 0.09806 0.11653 0.12991 0.13792 0.15678 0.15957 0.15993 0.16001 0.16013 0.16038 0.16112 0.21701 0.21950 0.22103 0.22798 0.23559 0.23671 0.24605 0.25032 0.25084 0.25694 0.28257 0.30714 0.30893 0.31777 0.32119 0.32213 0.33094 0.33120 0.33529 0.33722 0.33939 0.34001 0.34098 0.34177 0.34312 0.35051 0.38857 0.41107 0.43371 0.45206 0.45603 0.51607 0.52293 0.52899 0.84098 1.01557 RFO step: Lambda=-2.05473171D-07. 1 2 3 0.00222661 0.00000299 0.00000000 0.00000156 0.00000047 0.00000047 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.62877 2.83021 2.38247 2.36213 2.57901 2.58283 2.91168 2.87270 2.08790 2.08869 2.84031 2.68642 2.68527 2.89307 2.08143 2.08585 2.65958 2.06908 2.07089 2.08975 2.08412 2.08583 2.67722 2.06767 2.07082 2.03330 2.04570 1.95234 1.90479 1.90083 1.89625 1.91797 1.89065 2.12151 2.10784 2.05383 2.07345 2.15308 2.05666 2.17187 1.92044 2.19082 1.93224 1.80541 1.89049 1.95942 1.94637 1.92396 2.07988 2.06988 2.13342 2.15959 2.00707 2.11652 1.91282 1.93454 1.93675 1.88753 1.88810 1.90283 2.07050 2.11576 2.09692 2.15403 2.01881 2.11035 -0.05106 3.07966 1.53118 -2.64967 -0.60795 -0.00138 -3.14138 -0.00069 -3.14103 0.03222 -3.10836 2.13109 -1.00948 -2.09124 1.05137 -1.49997 1.63061 2.67936 -0.47325 0.61359 -2.53901 0.00880 -3.13317 -3.13380 0.00742 3.13934 -0.00280 -0.00190 3.13914 -3.13855 0.00136 0.00268 -3.14060 3.05485 -1.14626 0.97070 1.04693 3.12900 -1.03723 -1.12210 0.95998 3.07693 0.00004 3.14131 -3.14098 0.00028 0.00134 -3.14157 -3.13993 0.00035 -0.00010 -0.00002 0.00010 -0.00007 -0.00002 0.00002 -0.00005 -0.00004 0.00001 0.00003 -0.00012 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00002 0.00007 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00009 -0.00008 -0.00001 -0.00001 -0.00002 -0.00007 0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 0.00001 0.00017 0.00002 0.00005 -0.00005 0.00003 -0.00005 0.00001 0.00001 -0.00008 0.00005 0.00004 0.00003 -0.00002 -0.00001 -0.00007 0.00000 0.00008 0.00013 -0.00011 0.00002 -0.00008 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00054 0.00100 0.00033 0.00023 0.00022 0.00025 -0.00039 0.00003 -0.00030 -0.00003 0.00062 -0.00009 0.00056 -0.00009 0.00056 -0.00032 0.00014 -0.00026 0.00021 -0.00025 0.00022 -0.00040 -0.00033 -0.00104 -0.00097 0.00016 0.00019 0.00009 0.00012 -0.00038 0.00030 -0.00031 0.00037 -0.00018 -0.00016 -0.00016 -0.00008 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 0.00016 0.00007 0.00013 0.00003 -0.00023 0.00012 -0.00014 0.00021 -0.00018 -0.00009 0.00016 -0.00001 -0.00002 0.00004 -0.00011 -0.00011 0.00001 0.00007 -0.00038 0.00001 0.00008 0.00003 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00014 -0.00003 0.00016 0.00021 0.00003 -0.00003 -0.00024 -0.00013 -0.00037 0.00006 0.00031 0.00006 0.00001 -0.00007 0.00001 0.00002 -0.00002 -0.00039 0.00013 -0.00003 0.00012 -0.00005 0.00022 0.00002 -0.00011 0.00009 0.00006 -0.00005 0.00000 0.00026 -0.00015 0.00005 -0.00008 -0.00001 -0.00008 0.00005 0.00000 -0.00005 -0.00003 -0.00003 0.00006 -0.00166 -0.00177 0.00212 0.00214 0.00245 0.00039 -0.00060 0.00030 -0.00064 -0.00107 -0.00153 -0.00087 -0.00133 -0.00089 -0.00135 0.00247 0.00236 0.00214 0.00202 0.00245 0.00234 -0.00088 -0.00099 -0.00042 -0.00053 0.00021 0.00024 0.00031 0.00034 -0.00058 0.00046 -0.00069 0.00036 0.00034 0.00032 0.00015 0.00036 0.00033 0.00017 0.00000 -0.00002 -0.00018 0.00030 0.00015 0.00027 0.00012 -0.00064 0.00035 -0.00049 0.00049 -0.00019 -0.00008 0.00007 -0.00009 -0.00004 0.00003 -0.00013 -0.00018 0.00005 0.00006 -0.00039 -0.00002 0.00005 0.00002 -0.00002 -0.00003 -0.00008 -0.00002 -0.00001 0.00002 -0.00003 -0.00008 -0.00006 -0.00001 0.00001 0.00031 -0.00001 0.00021 0.00016 0.00006 -0.00008 -0.00024 -0.00012 -0.00046 0.00011 0.00035 0.00009 -0.00001 -0.00008 -0.00007 0.00001 0.00006 -0.00026 0.00002 -0.00001 0.00005 -0.00004 0.00025 0.00003 -0.00010 0.00008 0.00005 -0.00005 0.00000 0.00030 -0.00016 0.00005 -0.00007 -0.00005 -0.00007 0.00007 0.00000 -0.00007 -0.00005 -0.00003 0.00008 -0.00112 -0.00077 0.00245 0.00238 0.00267 0.00064 -0.00099 0.00032 -0.00095 -0.00109 -0.00091 -0.00096 -0.00078 -0.00097 -0.00079 0.00215 0.00250 0.00188 0.00223 0.00221 0.00256 -0.00128 -0.00132 -0.00146 -0.00150 0.00037 0.00043 0.00040 0.00047 -0.00097 0.00076 -0.00100 0.00073 0.00016 0.00016 0.00000 0.00027 0.00028 0.00011 -0.00006 -0.00005 -0.00022 0.00046 0.00022 0.00040 0.00016 -0.00087 0.00046 -0.00063 0.00070 2.62857 2.83013 2.38254 2.36204 2.57898 2.58286 2.91155 2.87252 2.08795 2.08875 2.83992 2.68640 2.68532 2.89309 2.08141 2.08583 2.65950 2.06907 2.07088 2.08978 2.08409 2.08574 2.67716 2.06765 2.07083 2.03361 2.04569 1.95255 1.90495 1.90089 1.89616 1.91773 1.89054 2.12105 2.10795 2.05418 2.07354 2.15307 2.05658 2.17180 1.92045 2.19088 1.93198 1.80542 1.89048 1.95946 1.94634 1.92421 2.07991 2.06978 2.13350 2.15965 2.00703 2.11651 1.91313 1.93438 1.93680 1.88746 1.88805 1.90276 2.07056 2.11576 2.09686 2.15398 2.01878 2.11042 -0.05218 3.07889 1.53363 -2.64730 -0.60528 -0.00074 3.14081 -0.00037 3.14121 0.03113 -3.10927 2.13014 -1.01026 -2.09221 1.05058 -1.49782 1.63311 2.68124 -0.47102 0.61580 -2.53645 0.00752 -3.13448 -3.13526 0.00592 3.13971 -0.00237 -0.00150 3.13961 -3.13951 0.00212 0.00168 -3.13987 3.05501 -1.14610 0.97069 1.04720 3.12929 -1.03711 -1.12216 0.95993 3.07671 0.00050 3.14153 -3.14059 0.00044 0.00047 -3.14110 -3.14056 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000027 0.008699 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.394174e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 5 5 5 5 6 7 7 9 9 9 10 10 11 12 12 12 13 13 14 8 9 6 8 11 14 6 8 15 16 7 10 11 12 17 18 13 19 20 21 22 23 14 24 25 1.3911 1.4977 1.2607 1.25 1.3648 1.3668 1.5408 1.5202 1.1049 1.1053 1.503 1.4216 1.421 1.5309 1.1014 1.1038 1.4074 1.0949 1.0959 1.1058 1.1029 1.1038 1.4167 1.0942 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 6 6 6 8 8 15 2 2 5 6 6 10 1 1 3 1 1 1 12 12 17 7 7 13 4 4 7 9 9 9 21 21 22 10 10 14 4 4 13 1 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 14 8 15 16 15 16 16 5 7 7 10 11 11 3 5 5 12 17 18 17 18 18 13 19 19 7 20 20 21 22 23 22 23 23 14 24 24 13 25 25 116.4994 117.2102 111.8608 109.1365 108.9096 108.647 109.8913 108.3265 121.5534 120.7706 117.676 118.7997 123.3624 117.8379 124.4388 110.0333 125.5247 110.7092 103.4422 108.3171 112.2663 111.519 110.2348 119.1685 118.5955 122.236 123.7355 114.9969 121.2675 109.5968 110.841 110.9676 108.1477 108.18 109.0244 118.6307 121.2243 120.145 123.4169 115.6691 120.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 8 14 14 11 11 8 8 15 15 16 16 6 6 15 15 16 16 2 2 5 5 6 6 11 11 6 6 10 10 1 1 1 17 17 17 18 18 18 7 7 19 19 10 10 24 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 8 8 9 9 9 11 11 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 3 5 12 17 18 7 20 13 25 2 7 2 7 2 7 1 3 1 3 1 3 10 11 10 11 13 19 13 19 4 20 4 20 21 22 23 21 22 23 21 22 23 14 24 14 24 4 25 4 -2.9256 176.4517 87.7304 -151.8152 -34.8329 -0.0788 180.0121 -0.0397 180.0322 1.8459 -178.0958 122.1027 -57.839 -119.819 60.2393 -85.9417 93.4272 153.516 -27.1151 35.1564 -145.4747 0.5041 -179.5172 -179.5537 0.425 179.871 -0.1604 -0.1089 179.8597 -179.8255 0.0782 0.1534 -179.943 175.0299 -65.6758 55.6168 59.9845 179.2788 -59.4286 -64.2915 55.0027 176.2954 0.0023 179.9837 -179.9652 0.0163 0.0771 -179.9985 -179.9046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85930 0.95220 0.87221 1.03105 1.22975 1.17797 0.20089 0.44959 0.34471 1.13246 0.85919 0.97634 0.84704 1.33421 1.09585 0.97083 0.41317 0.21756 0.31217 1.13245 0.85922 0.97457 0.83138 1.26954 1.03706 1.10641 0.39107 0.32054 0.27265 1.15977 0.83032 0.89153 0.73723 0.95053 1.15832 0.81446 -0.08842 0.26105 0.27474 1.17417 0.81406 0.72415 0.70509 0.87396 0.91217 0.93850 0.10843 0.16367 0.21099 1.17454 0.81373 0.79360 0.32626 0.93677 0.85831 0.70735 0.05121 0.05817 0.14906 1.17433 0.81388 0.75857 0.42192 0.91280 0.92753 0.78741 -0.08656 -0.22317 0.22999 1.17453 0.81384 0.80249 0.22175 0.89133 0.77570 0.81251 0.05301 0.12701 0.07730 1.17442 0.81421 0.75332 0.58933 0.68638 0.93993 0.96201 0.03760 0.13701 0.16072 1.17441 0.81400 0.76084 0.53090 0.92723 0.96046 0.72124 0.00740 0.17757 0.19938 1.17439 0.81402 0.76265 0.55876 0.89268 0.94948 0.75032 0.14177 0.17919 0.21533 1.17419 0.81440 0.72765 0.66933 0.91223 0.90729 0.91725 0.19123 0.17851 0.19434 1.17438 0.81412 0.75823 0.50208 0.93530 0.93549 0.75681 0.03132 0.03027 0.23841 1.17445 0.81416 0.77207 0.50196 0.94084 0.89841 0.73833 0.14941 0.13951 0.20896 0.50013 0.24455 0.49686 0.23322 0.51494 0.26408 0.51120 0.25734 0.50969 0.21072 0.51744 0.22259 0.51053 0.26533 0.50843 0.23162 0.51094 0.26233 0.51520 0.24192 0.51450 0.23499 -0.2296 0.6872 0.3930 0.8243 -63.8875 -85.2183 -86.5142 12.3629 6.2545 0.0157 14.6525 -6.6783 -7.9742 12.3629 6.2545 0.0157 -8.3746 -44.8624 4.4898 0.0267 -44.2956 9.5208 -12.0495 -7.0375 -3.9302 -7.0365 -4013.7212 -518.5091 -229.7914 95.9829 96.7014 37.6454 13.2033 -4.6218 -0.4194 -925.3086 -873.3680 -127.0976 -15.3471 -2.8398 -6.9716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:12,9,13,10,14,5,11,7,6,8,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:25OO1O1N2CC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s6;s1s3s5;s1;s7;s4s7;s9;s10;s4s13;s5;s5;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231381 0.000000 2.337581 3.413114 0.000000 6.501438 4.861462 6.662853 0.000000 2.386391 2.448793 2.466090 4.368115 0.000000 3.177339 1.260750 3.347727 3.840097 1.540795 0.000000 4.534485 2.405719 4.718219 2.456780 2.604694 1.503026 0.000000 1.391083 2.787246 1.249986 5.876670 1.520168 2.535598 3.922213 0.000000 1.497683 4.249777 2.784131 7.978809 3.783418 4.488730 5.919587 2.457102 0.000000 5.565425 2.837551 5.778698 2.845382 3.904338 2.517677 1.421591 5.052896 6.844957 0.000000 5.169627 3.706077 5.320055 1.364755 3.005400 2.574365 1.420985 4.512007 6.640386 2.434490 0.000000 2.491681 5.572061 3.364089 8.786612 4.551440 5.590927 6.961067 3.245554 1.530945 8.038270 7.454455 0.000000 6.843397 4.243722 7.058216 2.451117 5.044250 3.807921 2.439651 6.323347 8.176271 1.407389 2.771223 9.316315 0.000000 7.199472 5.041404 7.392626 1.366775 5.184797 4.282095 2.779086 6.624125 8.630654 2.428712 2.331627 9.602395 1.416724 0.000000 3.282611 3.162804 2.644551 4.202398 1.104871 2.170469 2.854451 2.146090 4.565067 4.197980 2.915533 5.131503 5.189186 5.145258 0.000000 2.489414 3.148322 3.276451 4.235588 1.105288 2.167839 2.868503 2.162388 3.968020 4.202305 2.951066 4.581410 5.199944 5.167533 1.791750 0.000000 2.055040 4.497085 3.769032 8.322402 4.396033 4.867386 6.233135 3.269003 1.101445 7.022192 7.031963 2.198830 8.339303 8.874967 5.312945 4.446819 0.000000 2.121431 4.112467 2.462103 8.247036 4.011681 4.552906 6.048264 2.565899 1.103787 6.880089 6.896291 2.191309 8.259914 8.820048 4.690393 4.467624 1.809009 0.000000 5.531236 2.491508 5.753670 3.939944 4.222773 2.693322 2.170188 5.104212 6.654309 1.094911 3.424466 7.973422 2.196247 3.440586 4.654976 4.649204 6.748747 6.578271 0.000000 4.848523 4.084168 4.953727 2.080256 2.657860 2.834311 2.199232 4.156192 6.323449 3.443013 1.095869 6.936940 3.866114 3.300723 2.382169 2.434350 6.813956 6.658609 4.350532 0.000000 3.444976 6.383866 4.175626 9.851350 5.591002 6.541118 7.950458 4.217522 2.168490 8.962685 8.513651 1.105849 10.272550 10.626148 6.173682 5.663074 2.537831 2.555899 8.811964 8.026845 0.000000 2.802196 5.686779 2.901862 8.667578 4.391190 5.587294 6.937747 3.077181 2.182089 8.097735 7.331593 1.102869 9.354318 9.559588 4.745428 4.537915 3.111455 2.514606 8.104767 6.728177 1.788562 0.000000 2.724649 5.953836 4.040099 8.692421 4.700364 5.815270 7.063846 3.647722 2.184369 8.191095 7.413093 1.103772 9.393311 9.570363 5.310977 4.465921 2.554120 3.108317 8.224652 6.828354 1.789659 1.796733 0.000000 7.709835 4.928253 7.936434 3.427557 6.033282 4.699979 3.443041 7.235285 8.980428 2.185059 3.864560 10.194880 1.094162 2.182020 6.214516 6.221102 9.073534 9.014077 2.558643 4.958742 11.112565 10.276390 10.301766 0.000000 8.264997 6.122682 8.458984 2.089617 6.239317 5.377326 3.874319 7.697312 9.706145 3.431727 3.305285 10.654089 2.191607 1.095832 6.145922 6.169566 9.935814 9.912692 4.367561 4.164036 11.686880 10.604028 10.584518 2.529192 0.000000 2.1341623 0.2695142 0.2577361 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= 159 159 160 160 160 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5671 NPrTT= 29247 LenC2= 5046 LenP2D= 16983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.955992593543 -667.036287099935 -0.080294506392 -667.112450673503 -0.076163573568 -666.712454600774 0.399996072729 -667.191593774654 -0.479139173880 -667.224411890567 -0.032818115913 -667.225585221017 -0.001173330449 -667.225638190158 -0.000052969142 -667.225644257319 -0.000006067161 -667.225615768442 0.000028488878 -667.225615743997 0.000000024445 -667.225615896179 -0.000000152183 -667.225615941906 -0.000000045726 -667.225615949787 -0.000000007882 -667.225615950410 -0.000000000623 -667.225615950458 -0.000000000047 -667.225615950460 -0.000000000003 -667.225615950 17 6.648274355622e+02 -3.217984521325e+03 1.056252876660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.03217091e-02 2.70375932e-01 1.54616823e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005812090 0.007748653 0.017520622 0.022261612 -0.071238524 0.024687371 0.015516407 -0.036274695 -0.057595353 -0.004896181 0.011046214 0.001014063 -0.001810506 0.019287274 -0.006890154 -0.020025874 0.061776700 -0.022435869 0.003203625 -0.001238597 0.000830063 -0.017667043 0.031640593 0.044173144 0.002637930 -0.003564173 0.009854711 0.000849799 -0.011430617 0.000714529 -0.000077672 0.004709740 -0.001486321 0.005710398 0.003034599 -0.009680201 -0.007480298 -0.004884756 -0.000847738 -0.004586867 0.005221645 -0.000139007 -0.000769267 -0.004340118 0.003815296 0.001058355 -0.005792044 -0.003929514 0.006155459 -0.003170067 -0.003529298 0.002896602 0.000030272 -0.000027762 0.001438477 0.000676532 0.000231918 -0.000363396 -0.000660893 -0.000129639 0.005289618 -0.002052284 0.001815973 -0.000749086 -0.001785813 -0.000832234 -0.000811073 0.004027819 0.003845528 -0.003251887 -0.002294265 -0.000751200 0.001282958 -0.000473196 -0.000228930 0.071238524 0.016655556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.238233808035 -667.238335472965 -0.000101664931 -667.238334230067 0.000001242899 -667.238336017992 -0.000001787925 -667.238398295998 -0.000062278007 -667.238398293917 0.000000002081 -667.238398401217 -0.000000107300 -667.238398455189 -0.000000053972 -667.238398470608 -0.000000015419 -667.238398471743 -0.000000001136 -667.238398471790 -0.000000000047 -667.238398471777 0.000000000013 -667.238398472 12 6.641254172901e+02 -3.199172289615e+03 1.047334139930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807776 -18.777148 -18.763958 -14.022084 -10.035917 -10.017177 -9.964037 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85926 0.95440 0.88983 1.05650 1.22547 1.12855 0.25672 0.45137 0.30030 1.13256 0.85911 0.97903 0.87205 1.31347 1.08288 0.96350 0.42069 0.23428 0.34278 1.13254 0.85915 0.97763 0.85505 1.23849 1.02553 1.11011 0.38257 0.36353 0.28420 1.15982 0.83027 0.89454 0.75215 0.94938 1.13276 0.82527 -0.07466 0.25382 0.27003 1.17419 0.81407 0.72459 0.70940 0.85915 0.90873 0.94831 0.09675 0.16106 0.20707 1.17465 0.81374 0.79325 0.36952 0.91524 0.85622 0.67952 0.04846 0.04024 0.16859 1.17436 0.81390 0.75605 0.44742 0.89942 0.91568 0.79321 -0.09722 -0.20096 0.21648 1.17463 0.81386 0.80244 0.25500 0.88262 0.74386 0.80447 0.06517 0.14783 0.05448 1.17445 0.81421 0.75189 0.60409 0.68261 0.90710 0.98295 0.03344 0.11902 0.18519 1.17444 0.81402 0.76185 0.54089 0.92359 0.95001 0.71923 0.00918 0.17228 0.19286 1.17442 0.81401 0.76253 0.57695 0.88728 0.94073 0.75236 0.13090 0.18371 0.21309 1.17423 0.81441 0.72794 0.67343 0.89196 0.88987 0.93659 0.16237 0.16030 0.23206 1.17440 0.81414 0.75792 0.51174 0.92889 0.92145 0.76273 0.02370 0.04350 0.23530 1.17447 0.81416 0.77367 0.50415 0.94417 0.88582 0.73674 0.15162 0.14109 0.20827 0.50208 0.23790 0.50190 0.23521 0.51584 0.25801 0.50998 0.25061 0.50801 0.20521 0.51830 0.21955 0.50691 0.27436 0.50848 0.24212 0.50872 0.26539 0.51233 0.24717 0.51511 0.23368 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.254831 -0.200354 -0.228795 0.006628 -0.603311 0.140577 0.281659 0.255629 -0.254939 -0.258323 -0.435989 -0.663162 -0.173779 -0.334151 0.260020 0.262892 0.226143 0.239416 0.286781 0.262150 0.218731 0.249405 0.225892 0.240505 0.251206 0.00000 -3.00345097e-01 1.73758256e-01 7.67449046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7634 0.4416 1.9507 2.1408 -65.1946 -84.4701 -87.2985 10.7828 4.5565 -2.3719 13.7931 -5.4824 -8.3107 10.7828 4.5565 -2.3719 -15.4497 -47.0350 32.8027 1.1091 -52.6610 51.5606 -19.8218 -12.1551 9.0602 -2.8903 -4066.9686 -520.7611 -297.4919 66.1133 69.7972 25.8931 28.4552 69.5134 26.2040 -927.2694 -909.4014 -126.7745 -2.4298 -4.4740 -10.8805 0 -667.2383985 9.993E-9 5.559E-5 10.2548277,-4.0760129,-6.1788148,8.0167188,3.3876772,-1.7634515 C01 [X(C10H11N1O3)] -0.3003451 0.1737583 0.767449 @ 0.000016646 0.000037050 -0.000126620 0.000081940 -0.000071301 0.000040375 -0.000025628 0.000031898 0.000062083 0.000026766 0.000009272 -0.000022525 0.000016913 -0.000158330 -0.000023192 -0.000209820 0.000186416 -0.000065475 0.000143665 -0.000075309 -0.000016184 0.000012926 -0.000015247 0.000055948 -0.000030697 -0.000060459 0.000035057 -0.000062281 0.000004508 -0.000007581 -0.000011477 0.000045593 0.000140387 -0.000008101 -0.000001292 0.000033778 0.000045478 0.000024797 0.000017216 -0.000031721 -0.000056551 -0.000082271 0.000009873 0.000021782 0.000000175 0.000010509 0.000029755 0.000014017 -0.000013611 0.000009425 -0.000009521 -0.000001247 0.000014302 -0.000019121 0.000010552 0.000010631 0.000000572 -0.000006528 -0.000009259 -0.000040592 0.000022036 0.000019343 -0.000012580 -0.000005381 -0.000009795 0.000006129 0.000005100 -0.000013090 -0.000018294 -0.000000718 0.000009074 0.000005598 0.000004807 0.000016787 0.000032621 182.11189999999993 AuxInfo=1/0/N:12,9,13,10,14,5,11,7,6,8,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:25OO1O1N2CC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s6;s1s3s5;s1;s7;s4s7;s9;s10;s4s13;s5;s5;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000222197 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:12,9,13,10,14,5,11,7,6,8,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:25OO1O1N2CC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s6;s1s3s5;s1;s7;s4s7;s9;s10;s4s13;s5;s5;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8734.inp" -scrdir="/scratch/" chk=000222197-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 000222197 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000067 0.104330 0.034458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.4743301330 162 380 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:12,9,13,10,14,5,11,7,6,8,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:25OO1O1N2CC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s6;s1s3s5;s1;s7;s4s7;s9;s10;s4s13;s5;s5;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231380 0.000000 2.337581 3.413113 0.000000 6.501438 4.861463 6.662853 0.000000 2.386391 2.448793 2.466090 4.368115 0.000000 3.177339 1.260750 3.347726 3.840097 1.540795 0.000000 4.534485 2.405720 4.718219 2.456780 2.604694 1.503026 0.000000 1.391082 2.787246 1.249986 5.876671 1.520169 2.535599 3.922214 0.000000 1.497682 4.249776 2.784131 7.978809 3.783418 4.488730 5.919587 2.457101 0.000000 5.565426 2.837552 5.778697 2.845383 3.904338 2.517677 1.421591 5.052897 6.844957 0.000000 5.169627 3.706077 5.320055 1.364755 3.005399 2.574364 1.420985 4.512008 6.640386 2.434491 0.000000 2.491681 5.572060 3.364089 8.786612 4.551440 5.590927 6.961067 3.245553 1.530945 8.038270 7.454455 0.000000 6.843397 4.243722 7.058215 2.451117 5.044249 3.807921 2.439650 6.323348 8.176270 1.407388 2.771223 9.316315 0.000000 7.199472 5.041404 7.392626 1.366775 5.184797 4.282094 2.779086 6.624126 8.630654 2.428712 2.331627 9.602395 1.416725 0.000000 3.282611 3.162804 2.644551 4.202399 1.104871 2.170469 2.854451 2.146091 4.565067 4.197981 2.915532 5.131503 5.189185 5.145258 0.000000 2.489414 3.148322 3.276450 4.235588 1.105288 2.167839 2.868503 2.162388 3.968020 4.202305 2.951065 4.581410 5.199944 5.167533 1.791750 0.000000 2.055040 4.497085 3.769033 8.322403 4.396034 4.867386 6.233136 3.269003 1.101445 7.022192 7.031963 2.198829 8.339304 8.874967 5.312946 4.446820 0.000000 2.121431 4.112466 2.462103 8.247036 4.011681 4.552906 6.048264 2.565898 1.103787 6.880089 6.896290 2.191309 8.259914 8.820048 4.690394 4.467623 1.809009 0.000000 5.531236 2.491508 5.753669 3.939943 4.222773 2.693322 2.170188 5.104212 6.654309 1.094910 3.424465 7.973422 2.196246 3.440585 4.654976 4.649204 6.748748 6.578271 0.000000 4.848524 4.084169 4.953727 2.080256 2.657859 2.834312 2.199233 4.156192 6.323449 3.443013 1.095868 6.936940 3.866114 3.300723 2.382169 2.434350 6.813957 6.658609 4.350531 0.000000 3.444975 6.383866 4.175626 9.851350 5.591002 6.541118 7.950458 4.217521 2.168490 8.962685 8.513651 1.105849 10.272549 10.626148 6.173682 5.663074 2.537831 2.555899 8.811964 8.026845 0.000000 2.802196 5.686779 2.901863 8.667579 4.391191 5.587295 6.937748 3.077181 2.182090 8.097735 7.331592 1.102868 9.354318 9.559588 4.745429 4.537916 3.111455 2.514606 8.104767 6.728178 1.788562 0.000000 2.724649 5.953836 4.040099 8.692421 4.700365 5.815271 7.063846 3.647722 2.184370 8.191095 7.413093 1.103772 9.393311 9.570363 5.310978 4.465921 2.554120 3.108317 8.224652 6.828354 1.789659 1.796733 0.000000 7.709836 4.928253 7.936433 3.427557 6.033281 4.699978 3.443041 7.235285 8.980427 2.185059 3.864561 10.194879 1.094162 2.182020 6.214516 6.221102 9.073534 9.014076 2.558642 4.958742 11.112565 10.276390 10.301766 0.000000 8.264997 6.122683 8.458984 2.089617 6.239317 5.377326 3.874318 7.697313 9.706145 3.431727 3.305286 10.654089 2.191607 1.095832 6.145922 6.169567 9.935815 9.912692 4.367561 4.164037 11.686880 10.604029 10.584518 2.529192 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:12,9,13,10,14,5,11,7,6,8,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:25OO1O1N2CC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s6;s1s3s5;s1;s7;s4s7;s9;s10;s4s13;s5;s5;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1341623 0.2695142 0.2577361 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= 5671 NPrTT= 29247 LenC2= 5046 LenP2D= 16983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.964965448592 -667.036378017956 -0.071412569364 -667.107209395048 -0.070831377092 -666.679268135428 0.427941259621 -667.207939876802 -0.528671741374 -667.235823941592 -0.027884064790 -667.238278480324 -0.002454538732 -667.238400619223 -0.000122138899 -667.238410645696 -0.000010026473 -667.238413177359 -0.000002531664 -667.238366919783 0.000046257576 -667.238366820550 0.000000099234 -667.238367031876 -0.000000211326 -667.238367053999 -0.000000022123 -667.238367069170 -0.000000015172 -667.238367069601 -0.000000000430 -667.238367069606 -0.000000000005 -667.238367069609 -0.000000000003 -667.238367070 18 6.641254921626e+02 -3.199172383004e+03 1.047334193639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339022. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 2.83D+02 1.07D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 9.19D+01 3.03D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 4.65D-01 8.82D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.65D-04 1.19D-03. 56 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 4.89D-08 3.16D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 5.14D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 6.37D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.439 5.337 111.915 4.614 -0.716 76.425 277.341 30.590 243.258 19.924 1.731 145.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT877.600S Fri Dec 1 00:10:43 2017 -18.80777 -18.77715 -18.76395 -14.02209 -10.03591 -10.01718 -9.96404 -9.96163 -9.95691 -9.94825 -9.94537 -9.93954 -9.93510 -9.89562 -1.01008 -0.97408 -0.93344 -0.88800 -0.76184 -0.73736 -0.71738 -0.68952 -0.61757 -0.59636 -0.58496 -0.53229 -0.49881 -0.48906 -0.46633 -0.45366 -0.44242 -0.43568 -0.41646 -0.40857 -0.39551 -0.38999 -0.38045 -0.37548 -0.36743 -0.35710 -0.34939 -0.33967 -0.33626 -0.32359 -0.29594 -0.27932 -0.26468 -0.25790 -0.23348 -0.23122 -0.21783 -0.11958 -0.08120 -0.05189 -0.03391 0.05002 0.07329 0.07982 0.08867 0.10070 0.10169 0.10705 0.12122 0.12701 0.14136 0.14971 0.15132 0.15688 0.16692 0.16893 0.18701 0.18928 0.19459 0.20525 0.21434 0.22051 0.23555 0.25036 0.25332 0.26177 0.26591 0.27726 0.28563 0.29393 0.30085 0.30534 0.30940 0.32551 0.33150 0.34338 0.34563 0.36341 0.36747 0.37442 0.38574 0.39205 0.40635 0.42011 0.42822 0.44133 0.45068 0.45818 0.47032 0.47570 0.51187 0.53806 0.54633 0.55595 0.57688 0.60715 0.61267 0.62096 0.65220 0.65917 0.69273 0.73387 0.76530 0.77770 0.79882 0.81383 0.83903 0.84284 0.86040 0.87071 0.88978 0.90292 0.90392 0.92776 0.95444 0.99890 1.00617 1.01699 1.06935 1.07731 1.08455 1.09209 1.11736 1.12305 1.14697 1.22676 1.25623 1.27192 1.34961 1.40446 1.46199 1.64243 1.65059 1.71886 22.27897 22.44877 22.46721 22.48257 22.54672 22.58046 22.61066 22.61944 22.64523 22.70598 31.50404 41.49987 41.52197 41.52670 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.254916 -0.200320 -0.228889 0.006659 -0.603336 0.140519 0.281657 0.255864 -0.254776 -0.258407 -0.436013 -0.663225 -0.173744 -0.334146 0.260031 0.262889 0.226102 0.239364 0.286840 0.262138 0.218732 0.249396 0.225896 0.240497 0.251190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.254916 -0.200320 -0.228889 0.006659 -0.080416 0.140519 0.281657 0.255864 0.210689 0.028433 -0.173875 0.030798 0.066753 -0.082956 0.00000 -3.06523405e-01 -4.56270274e-03 -7.84419238e-01 1.75439081e+02 5.33689695e+00 1.11915143e+02 4.61413154e+00 -7.16320972e-01 7.64246038e+01 -27.3848 -8.6178 -3.3138 -0.0007 -0.0003 -0.0002 15.7560 33.8826 40.6399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2828 32.6787 40.4290 58.2566 79.4145 134.8885 147.8597 171.1145 209.2010 284.2240 302.0727 358.2356 363.9452 406.1654 433.0326 446.2993 560.7397 579.6602 606.7797 630.3851 713.0244 714.5639 752.6449 806.7702 821.2482 824.1128 899.7181 916.8242 944.9495 968.2640 980.4568 1007.7535 1011.1674 1021.5929 1034.4009 1095.3315 1104.8925 1122.4372 1157.1448 1193.4732 1225.0429 1241.7476 1276.2919 1297.1564 1311.8840 1335.6592 1354.9998 1387.1844 1405.9956 1423.6935 1457.0032 1461.1967 1462.4806 1484.5357 1545.2535 1576.7361 1603.8933 1653.5572 2992.5610 3012.5056 3033.4509 3079.2734 3087.8013 3094.2561 3121.1930 3134.6536 3138.7431 3154.6965 3174.0710 3.2573 4.5347 3.7390 4.8792 5.7045 5.2838 4.8358 6.2039 1.2093 2.3383 4.6474 2.5883 3.4068 3.9409 3.2636 6.6179 9.2260 3.2789 7.1907 4.5870 6.2688 1.9621 2.6651 1.3691 2.5172 2.4838 3.8482 1.5344 1.9600 1.6125 4.2531 3.2355 1.4634 3.4992 2.5334 2.1610 1.5859 1.7720 1.6768 1.4275 1.8244 2.0654 1.1373 2.0184 10.0713 1.3071 1.2990 1.2338 1.9511 1.1651 1.0922 2.0116 1.0448 1.0516 5.5903 5.8956 8.8114 9.6617 1.0358 1.0591 1.0595 1.1009 1.0975 1.1027 1.1067 1.0891 1.0908 1.0915 1.1003 0.0003 0.0029 0.0036 0.0098 0.0212 0.0566 0.0623 0.1070 0.0312 0.1113 0.2499 0.1957 0.2659 0.3830 0.3606 0.7766 1.7092 0.6491 1.5598 1.0740 1.8778 0.5903 0.8895 0.5250 1.0003 0.9939 1.8354 0.7599 1.0311 0.8907 2.4089 1.9360 0.8816 2.1517 1.5971 1.5275 1.1407 1.3154 1.3228 1.1980 1.6132 1.8764 1.0915 2.0010 10.2124 1.3739 1.4052 1.3988 2.2725 1.3914 1.3660 2.5305 1.3166 1.3655 7.8648 8.6357 13.3551 15.5647 5.4655 5.6629 5.7440 6.1503 6.1653 6.2206 6.3523 6.3052 6.3316 6.4001 6.5310 0.8043 0.6204 1.5902 3.8994 1.9175 3.3801 1.1050 2.6461 5.3070 14.9744 2.9744 2.8757 3.1469 1.9116 2.4608 1.0182 13.3268 3.3997 1.1137 23.4680 2.4213 36.5308 4.3887 11.2533 12.2569 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