Gaussian 09 GINC-KIMIK2125 CBGUSER 000051668 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:17,16,10,13,8,11,6,12,9,7,15,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s5s11;s10s12;s1s3s9;s2s4s9;s2;s16;s8;s10;s11;s13;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13707.inp" -scrdir="/scratch/" chk=000051668.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 12 12 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 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 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 16 16 16 17 17 17 7 14 15 16 14 15 12 24 25 7 8 10 11 9 18 14 15 13 19 12 20 13 21 17 22 23 26 27 28 1.4087 1.3921 1.3562 1.4313 1.2263 1.2195 1.4106 1.0113 1.0113 1.3911 1.4545 1.397 1.3935 1.3383 1.0856 1.4802 1.4678 1.398 1.0871 1.393 1.0865 1.3965 1.0873 1.5138 1.0958 1.0957 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 12 12 24 7 7 8 1 1 6 6 6 9 8 8 14 6 6 13 7 7 12 5 5 11 10 10 12 1 1 3 2 2 4 2 2 2 17 17 22 16 16 16 26 26 27 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 16 24 25 25 8 10 10 6 11 11 9 18 18 14 15 15 13 19 19 12 20 20 11 13 13 12 21 21 3 9 9 4 9 9 17 22 23 22 23 23 26 27 28 27 28 28 121.839 115.2532 120.0378 120.0246 119.9376 118.9338 118.8437 122.2224 120.5382 117.675 121.7868 120.2692 117.3131 122.4166 121.7356 116.2302 122.0342 120.0227 120.8398 119.1375 118.9952 120.1876 120.8172 120.014 119.9459 120.04 120.3116 119.1187 120.5697 121.4023 116.6842 121.9135 127.9256 108.5737 123.5007 109.0105 109.4595 109.4752 109.7434 109.7588 109.3793 110.9717 110.5941 110.5931 108.8539 108.8576 106.8559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 14 14 7 7 16 16 15 15 15 24 24 25 25 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 18 18 8 8 15 15 8 8 14 14 6 6 19 19 7 7 20 20 5 5 11 11 2 2 2 22 22 22 23 23 23 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 7 7 14 14 15 15 16 16 16 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 6 11 3 9 4 9 17 22 23 11 13 11 13 1 11 1 11 9 18 9 18 13 19 13 19 12 20 12 20 14 15 14 15 1 3 1 3 2 4 2 4 12 21 12 21 5 13 5 13 10 21 10 21 26 27 28 26 27 28 26 27 28 -0.0319 179.9874 179.9794 0.0297 0.0068 -179.9688 -179.9964 -59.9519 59.9307 -179.9805 0.0135 -0.0438 179.9501 0.0274 -179.9928 -179.9762 0.0036 -0.0238 -179.655 179.9799 0.3487 -0.0024 -179.9984 179.9939 -0.0021 179.9878 -0.0213 0.0074 179.9983 0.0234 -179.9851 179.6352 -0.3733 -0.0261 -179.9755 179.9829 0.0335 149.9675 -30.0093 -30.041 149.9821 -0.01 -179.9951 179.986 0.001 179.9741 -0.0198 -0.0167 179.9893 -179.9726 0.0122 0.0213 -179.9939 179.9639 -59.1232 59.047 60.0948 -178.9923 -60.8221 -60.1385 60.7744 178.9446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 6757 LenP2D= 22397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.90D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00581 0.00787 0.01256 0.01551 0.01551 0.01626 0.01721 0.01874 0.01978 0.02036 0.02101 0.02120 0.02127 0.02132 0.02166 0.02177 0.02205 0.02266 0.05123 0.05325 0.05522 0.05729 0.05808 0.06150 0.11111 0.13541 0.14568 0.15682 0.15957 0.16000 0.16000 0.16002 0.16009 0.16032 0.16076 0.16890 0.21802 0.22401 0.23379 0.23606 0.24033 0.24755 0.24984 0.25019 0.25123 0.25186 0.26436 0.28649 0.30878 0.31360 0.33803 0.34155 0.34218 0.34243 0.34442 0.34519 0.35132 0.35157 0.35254 0.35405 0.36684 0.39794 0.41281 0.41629 0.42412 0.43270 0.44138 0.45748 0.45756 0.46028 0.46088 0.46535 0.48846 0.53888 0.58457 0.89500 0.93234 RFO step: Lambda=-2.01166230D-07. 1 2 3 0.00138652 0.00000135 0.00000000 0.00000132 0.00000119 0.00000119 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.62269 2.82160 2.61616 2.82604 2.33873 2.38687 2.61830 1.92086 1.92127 2.70933 2.69321 2.70024 2.65050 2.63861 2.07286 2.77512 2.82039 2.63393 2.07108 2.68678 2.06800 2.72043 2.07068 2.88144 2.08887 2.08887 2.08913 2.08439 2.08431 2.15288 2.02029 2.11041 2.11122 2.06155 2.05951 2.05492 2.16876 2.09982 2.05328 2.13009 2.14971 2.09662 2.03686 2.11121 2.02404 2.14793 2.11471 2.07382 2.09466 2.08070 2.08034 2.12215 2.10397 2.09105 2.08817 2.09779 2.10198 2.08342 1.99488 1.99324 2.29506 2.14568 1.98865 2.14885 1.85654 1.89018 1.89125 1.96858 1.96866 1.88579 1.91622 1.93391 1.93414 1.89542 1.89566 1.88750 0.00088 -3.14077 -3.14039 -0.00015 -0.00221 3.14130 3.12869 -1.03402 1.00754 3.14151 -0.00012 0.00016 -3.14147 -0.00037 3.14128 -3.14158 0.00007 -0.00091 3.14089 3.14027 -0.00111 0.00011 3.14139 -3.14108 0.00020 3.14144 -0.00005 -0.00021 3.14149 0.00168 -3.14088 -3.14012 0.00051 -0.00110 3.13885 3.14153 -0.00171 3.12679 -0.01287 -0.01579 3.12773 -0.00015 3.14133 -3.14142 0.00005 -3.14145 0.00018 0.00003 -3.14153 -3.14156 0.00015 0.00000 -3.14147 3.14005 -1.04949 1.04595 1.07041 -3.11913 -1.02369 -1.07214 1.02151 3.11695 -0.00002 -0.00014 -0.00003 0.00025 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00062 -0.00010 0.00046 -0.00002 0.00000 0.00006 -0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00010 -0.00025 -0.00004 -0.00003 -0.00018 -0.00001 -0.00009 -0.00002 -0.00006 -0.00009 -0.00013 -0.00006 -0.00002 -0.00005 0.00000 -0.00017 0.00003 0.00004 -0.00007 -0.00003 -0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00009 0.00024 -0.00015 -0.00005 -0.00010 0.00015 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00006 -0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00022 0.00010 -0.00032 0.00003 -0.00001 -0.00003 -0.00019 -0.00028 -0.00021 0.00011 0.00019 0.00033 0.00013 0.00001 -0.00006 -0.00006 -0.00002 0.00000 0.00069 0.00057 -0.00013 -0.00023 0.00010 0.00008 -0.00096 -0.00109 -0.00096 0.00005 -0.00001 -0.00001 -0.00008 -0.00056 -0.00044 -0.00032 -0.00021 -0.00002 0.00003 -0.00027 -0.00022 0.00016 0.00003 0.00041 0.00027 0.00024 0.00019 0.00012 0.00008 0.00048 0.00038 0.00043 0.00033 -0.00035 -0.00046 -0.00024 -0.00036 -0.00081 -0.00084 -0.00091 -0.00094 -0.00003 -0.00008 0.00010 0.00006 -0.00005 0.00002 -0.00001 0.00006 0.00000 0.00005 -0.00006 -0.00002 -0.00020 -0.00019 -0.00022 0.00020 0.00021 0.00018 -0.00047 -0.00046 -0.00050 -0.00001 -0.00028 -0.00001 0.00047 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00007 0.00023 0.00004 0.00001 0.00005 0.00001 0.00003 0.00001 -0.00011 -0.00002 0.00002 0.00007 0.00000 0.00004 0.00006 -0.00009 -0.00006 -0.00002 0.00009 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00004 0.00001 -0.00008 0.00007 -0.00009 0.00012 -0.00003 -0.00002 -0.00001 0.00003 -0.00006 0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00006 -0.00009 -0.00008 0.00014 -0.00005 0.00013 -0.00009 0.00005 -0.00011 0.00005 -0.00003 0.00004 -0.00001 0.00003 0.00002 -0.00002 -0.00006 -0.00020 -0.00017 0.00025 0.00035 0.00014 0.00030 -0.00127 -0.00138 -0.00143 -0.00011 0.00010 -0.00004 0.00016 -0.00006 -0.00010 0.00013 0.00009 0.00016 0.00034 -0.00004 0.00014 -0.00023 0.00008 -0.00003 0.00028 0.00005 0.00000 0.00008 0.00004 0.00001 0.00011 -0.00017 -0.00007 -0.00025 -0.00013 -0.00036 -0.00024 0.00091 0.00107 0.00101 0.00117 0.00019 0.00021 -0.00012 -0.00010 0.00009 -0.00012 0.00013 -0.00008 -0.00022 -0.00024 -0.00001 -0.00003 -0.00043 -0.00039 -0.00046 -0.00034 -0.00030 -0.00036 -0.00026 -0.00022 -0.00029 -0.00001 -0.00090 -0.00010 0.00093 0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00013 0.00006 -0.00005 0.00001 -0.00002 -0.00003 0.00017 -0.00002 0.00000 -0.00002 -0.00013 0.00000 -0.00006 -0.00002 -0.00018 -0.00010 -0.00011 0.00001 -0.00002 -0.00001 0.00007 -0.00026 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00016 -0.00008 -0.00014 0.00001 0.00012 -0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00004 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00025 0.00016 -0.00041 -0.00005 0.00013 -0.00008 -0.00007 -0.00037 -0.00016 0.00001 0.00024 0.00031 0.00017 0.00000 -0.00004 -0.00005 -0.00003 -0.00006 0.00048 0.00040 0.00012 0.00012 0.00024 0.00037 -0.00224 -0.00247 -0.00240 -0.00006 0.00008 -0.00006 0.00008 -0.00062 -0.00053 -0.00020 -0.00012 0.00014 0.00037 -0.00031 -0.00008 -0.00007 0.00011 0.00038 0.00055 0.00028 0.00020 0.00020 0.00011 0.00049 0.00049 0.00026 0.00026 -0.00060 -0.00060 -0.00060 -0.00060 0.00011 0.00024 0.00011 0.00024 0.00016 0.00013 -0.00002 -0.00004 0.00004 -0.00011 0.00013 -0.00002 -0.00021 -0.00019 -0.00007 -0.00005 -0.00063 -0.00058 -0.00068 -0.00014 -0.00009 -0.00018 -0.00074 -0.00069 -0.00078 2.62268 2.82070 2.61605 2.82698 2.33877 2.38688 2.61835 1.92084 1.92126 2.70920 2.69327 2.70020 2.65051 2.63859 2.07283 2.77529 2.82037 2.63393 2.07106 2.68665 2.06799 2.72037 2.07067 2.88126 2.08877 2.08877 2.08913 2.08436 2.08430 2.15295 2.02004 2.11038 2.11124 2.06157 2.05948 2.05494 2.16877 2.09982 2.05329 2.13007 2.14963 2.09678 2.03677 2.11108 2.02405 2.14806 2.11469 2.07380 2.09469 2.08071 2.08029 2.12219 2.10399 2.09101 2.08818 2.09778 2.10197 2.08344 1.99513 1.99340 2.29465 2.14563 1.98878 2.14878 1.85647 1.88981 1.89109 1.96858 1.96890 1.88609 1.91640 1.93391 1.93411 1.89537 1.89563 1.88744 0.00136 -3.14037 -3.14027 -0.00002 -0.00197 -3.14151 3.12646 -1.03649 1.00515 3.14145 -0.00003 0.00010 -3.14139 -0.00098 3.14075 3.14140 -0.00005 -0.00078 3.14126 3.13997 -0.00119 0.00005 3.14150 -3.14070 0.00076 -3.14146 0.00015 -0.00001 -3.14158 0.00217 -3.14039 -3.13985 0.00077 -0.00170 3.13825 3.14093 -0.00230 3.12690 -0.01264 -0.01568 3.12797 0.00001 3.14146 -3.14144 0.00001 -3.14141 0.00007 0.00016 -3.14155 3.14141 -0.00004 -0.00007 -3.14152 3.13942 -1.05007 1.04527 1.07027 -3.11921 -1.02387 -1.07288 1.02082 3.11616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000027 0.006850 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.708333e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 16 16 16 17 17 17 7 14 15 16 14 15 12 24 25 7 8 10 11 9 18 14 15 13 19 12 20 13 21 17 22 23 26 27 28 1.3879 1.4931 1.3844 1.4955 1.2376 1.2631 1.3855 1.0165 1.0167 1.4337 1.4252 1.4289 1.4026 1.3963 1.0969 1.4685 1.4925 1.3938 1.096 1.4218 1.0943 1.4396 1.0958 1.5248 1.1054 1.1054 1.1055 1.103 1.103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0 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 7 15 12 12 24 7 7 8 1 1 6 6 6 9 8 8 14 6 6 13 7 7 12 5 5 11 10 10 12 1 1 3 2 2 4 2 2 2 17 17 22 16 16 16 26 26 27 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 16 24 25 25 8 10 10 6 11 11 9 18 18 14 15 15 13 19 19 12 20 20 11 13 13 12 21 21 3 9 9 4 9 9 17 22 23 22 23 23 26 27 28 27 28 28 123.3509 115.7543 120.9178 120.9641 118.1181 118.0014 117.738 124.2607 120.3106 117.6444 122.045 123.1691 120.1276 116.7033 120.9637 115.9688 123.0675 121.1641 118.8209 120.015 119.2151 119.1946 121.5902 120.5483 119.8083 119.6434 120.1943 120.4344 119.3713 114.2982 114.2043 131.4974 122.9383 113.9413 123.1203 106.3721 108.2995 108.3609 112.7912 112.7957 108.0476 109.7916 110.8048 110.8183 108.5997 108.6135 108.1458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 14 14 7 7 16 16 15 15 15 24 24 25 25 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 18 18 8 8 15 15 8 8 14 14 6 6 19 19 7 7 20 20 5 5 11 11 2 2 2 22 22 22 23 23 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 7 7 14 14 15 15 16 16 16 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 6 11 3 9 4 9 17 22 23 11 13 11 13 1 11 1 11 9 18 9 18 13 19 13 19 12 20 12 20 14 15 14 15 1 3 1 3 2 4 2 4 12 21 12 21 5 13 5 13 10 21 10 21 26 27 28 26 27 28 26 27 0.0502 -179.9529 -179.9311 -0.0085 -0.1267 -180.0168 179.2609 -59.2452 57.728 179.9953 -0.0066 0.0089 -179.993 -0.021 179.9822 180.0007 0.0038 -0.0524 179.9595 179.9244 -0.0636 0.0065 179.9885 -179.9704 0.0116 -180.0089 -0.0026 -0.012 -180.0057 0.0962 -179.9592 -179.9154 0.0292 -0.0629 179.8428 179.9965 -0.0977 179.1521 -0.7377 -0.9045 179.2057 -0.0084 179.9848 -179.9902 0.003 -179.9918 0.01 0.0016 -179.9965 180.0019 0.0086 0.0 -179.9933 179.9116 -60.1311 59.9287 61.3299 -178.7128 -58.653 -61.429 58.5282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:17,16,10,13,8,11,6,12,9,7,15,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s5s11;s10s12;s1s3s9;s2s4s9;s2;s16;s8;s10;s11;s13;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121537 0.000000 2.284967 2.562597 0.000000 4.782838 2.315008 4.054324 0.000000 4.826053 8.569920 7.110991 8.427845 0.000000 2.431332 4.668105 4.076375 4.235295 4.212378 0.000000 1.408735 4.904817 3.567889 5.022102 3.694690 1.391146 0.000000 2.811276 3.460138 3.573694 2.797702 5.666235 1.454531 2.451296 0.000000 2.445345 2.293885 2.369380 2.370150 6.418380 2.422622 2.802829 1.338294 0.000000 3.697621 5.907126 5.472717 5.142985 3.711545 1.397004 2.400421 2.496842 3.704685 0.000000 2.397872 6.258187 4.682838 6.394241 2.428236 2.432968 1.393474 3.747209 4.195944 2.799393 0.000000 3.673700 7.223068 5.933953 7.021064 1.410627 2.801762 2.400883 4.255639 5.040041 2.423850 1.393041 0.000000 4.176007 7.073614 6.261496 6.487485 2.430361 2.420803 2.767604 3.769177 4.843330 1.397979 2.416271 1.396465 0.000000 1.392148 2.764637 1.226337 3.657859 6.100066 2.850041 2.447810 2.462894 1.480170 4.246470 3.691427 4.847102 5.067961 0.000000 3.808972 1.356171 2.914146 1.219462 7.855232 3.744272 4.269543 2.383707 1.467846 4.879768 5.662952 6.463202 6.135732 2.578827 0.000000 5.542104 1.431311 3.803732 2.736610 9.975731 5.987574 6.319345 4.677365 3.624935 7.154295 7.681871 8.615161 8.385187 4.170481 2.354586 0.000000 6.162102 2.398311 4.162527 4.224506 10.770689 7.017245 7.129231 5.836817 4.676977 8.255543 8.418871 9.469031 9.396781 4.839572 3.650885 1.513818 0.000000 3.895948 3.823427 4.489500 2.553073 6.262190 2.177942 3.414081 1.085643 2.127764 2.706315 4.605331 4.871086 4.097795 3.466380 2.600031 4.814913 6.113444 0.000000 4.591454 6.142055 6.123856 5.029445 4.577034 2.165770 3.394674 2.745992 4.075156 1.087122 3.886345 3.401835 2.148525 4.912476 5.005170 7.258911 8.466804 2.504003 0.000000 2.612383 6.698356 4.785004 7.110583 2.670900 3.412396 2.155223 4.606310 4.819162 3.885858 1.086541 2.161474 3.406483 4.003585 6.272802 8.127471 8.712773 5.544795 4.972858 0.000000 5.263323 8.020821 7.332701 7.264495 2.669001 3.399932 3.854861 4.642209 5.806124 2.148486 3.405048 2.162606 1.087322 6.130266 7.025913 9.289977 10.348355 4.786067 2.456421 4.311532 0.000000 5.925074 2.072328 4.139356 2.712964 10.371259 6.350148 6.704950 5.011412 3.972629 7.504216 8.075592 9.004012 8.753701 4.538751 2.635001 1.095831 2.147851 5.101626 7.577659 8.524404 9.649755 0.000000 6.092196 2.072427 4.620534 2.712929 10.244775 6.163339 6.686351 4.791964 3.972403 7.195094 8.056812 8.863541 8.485323 4.779538 2.635029 1.095706 2.147953 4.711482 7.156047 8.603650 9.314505 1.788367 0.000000 5.724973 9.314036 8.004444 8.999884 1.011328 4.796619 4.504072 6.238838 7.121681 4.026585 3.341406 2.107343 2.635280 6.945249 8.521361 10.696852 11.554696 6.701273 4.716811 3.677971 2.441810 11.087832 10.896398 0.000000 4.930317 8.881118 7.180002 8.951412 1.011337 4.801511 4.018397 6.229480 6.817611 4.525606 2.634316 2.107214 3.343909 6.284993 8.280838 10.306969 10.994802 6.936199 5.463803 2.445307 3.676217 10.708343 10.658094 1.751128 0.000000 7.237769 3.355755 5.218084 4.857041 11.831255 8.004247 8.182734 6.762276 5.649204 9.206367 9.488367 10.515231 10.389254 5.899269 4.493836 2.161564 1.093514 6.933662 9.345875 9.799145 11.317158 2.496719 2.497167 12.599894 12.073916 0.000000 6.086738 2.655685 4.255419 4.648224 10.557961 6.953230 7.022620 5.867897 4.773866 8.163750 8.256107 9.292181 9.251100 4.868416 3.938689 2.158019 1.095076 6.179219 8.404245 8.528847 10.193519 3.062370 2.496444 11.337359 10.766314 1.780143 0.000000 5.921418 2.655041 3.735846 4.647915 10.677912 7.115919 7.039239 6.044863 4.773371 8.432334 8.273309 9.423278 9.493115 4.635425 3.938162 2.157949 1.095001 6.476204 8.759569 8.449371 10.495039 2.496529 3.062317 11.517661 10.814404 1.780124 1.758869 0.000000 1.4184405 0.2212871 0.1962177 -10.02839 -10.02208 -9.98836 -9.97566 -9.94243 -9.93491 -9.92839 -9.92785 -9.92611 -9.91913 -9.91829 -9.87947 -1.03203 -1.02592 -0.95339 -0.94783 -0.86423 -0.80553 -0.76766 -0.71250 -0.70848 -0.68927 -0.62288 -0.60477 -0.58719 -0.57452 -0.52929 -0.52255 -0.50251 -0.49595 -0.46479 -0.44698 -0.44061 -0.42935 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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 -18.82548 -18.79782 -18.75459 -18.74590 -14.02963 -10.02839 -10.02208 -9.98836 -9.97566 -9.94243 -9.93491 -9.92839 -9.92785 -9.92611 -9.91913 -9.91829 -9.87947 -1.03203 -1.02592 -0.95339 -0.94783 -0.86423 -0.80553 -0.76766 -0.71250 -0.70848 -0.68927 -0.62288 -0.60477 -0.58719 -0.57452 -0.52929 -0.52255 -0.50251 -0.49595 -0.46479 -0.44698 -0.44061 -0.42935 -0.42455 -0.41485 -0.40167 -0.39341 -0.37878 -0.36999 -0.36777 -0.36000 -0.35478 -0.34543 -0.33672 -0.32172 -0.31606 -0.30813 -0.30448 -0.29215 -0.25738 -0.25326 -0.22908 -0.22846 -0.21521 -0.19650 -0.09624 -0.05582 -0.03832 -0.01534 0.04124 0.05556 0.06122 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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 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 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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 1.13231 0.85932 0.94814 0.89070 1.00745 1.20710 1.23595 0.12629 0.37534 0.45321 1.13235 0.85924 0.95457 0.87976 1.01741 1.19965 1.23197 0.14730 0.35487 0.42524 1.13251 0.85913 0.97849 0.85020 1.15849 1.21790 1.01049 0.28940 0.31909 0.35433 1.13246 0.85922 0.97244 0.84517 1.29766 1.06637 1.04158 0.42702 0.23234 0.35631 1.15904 0.83141 0.81150 0.76194 0.94921 0.98461 1.21660 0.19978 0.22326 0.56096 1.17418 0.81394 0.75018 0.36482 0.92824 0.91236 0.83763 -0.12331 -0.29205 0.22357 1.17439 0.81376 0.77238 0.32694 0.85775 0.88038 0.81874 -0.04975 -0.00473 0.18545 1.17439 0.81377 0.75812 0.57530 0.92788 0.97448 0.71331 0.04391 0.19036 0.20309 1.17421 0.81386 0.75074 0.44138 0.92821 0.90261 0.83285 -0.02393 -0.06907 0.23813 1.17436 0.81400 0.75347 0.55919 0.92575 0.94819 0.75250 0.08180 0.16650 0.23373 1.17419 0.81409 0.73940 0.55083 0.90512 0.94140 0.83885 0.18122 0.16973 0.25245 1.17442 0.81404 0.77233 0.29268 0.84666 0.94822 0.77738 -0.10529 -0.27775 0.17215 1.17426 0.81410 0.74289 0.54794 0.93546 0.90871 0.81598 0.21226 0.06378 0.25674 1.17447 0.81386 0.79550 0.21505 0.80107 0.91963 0.77594 0.10608 0.15296 0.15917 1.17445 0.81380 0.80053 0.19760 0.90035 0.84485 0.77006 0.08234 0.09892 0.14672 1.17432 0.81425 0.74951 0.57173 0.70699 0.93916 0.97816 0.01591 0.10407 0.17320 1.17418 0.81434 0.72689 0.67348 0.91096 0.89809 0.92928 0.17532 0.16085 0.21791 0.51470 0.20062 0.51822 0.23417 0.51263 0.22240 0.51784 0.24876 0.51780 0.25602 0.51862 0.26364 0.49618 0.19067 0.49602 0.18834 0.51242 0.27929 0.51258 0.26020 0.51135 0.24636 6.0205 1.6303 -1.7410 6.4758 -56.0238 -102.6106 -100.9599 -2.3479 2.1472 -2.3630 30.5077 -16.0792 -14.4285 -2.3479 2.1472 -2.3630 144.2470 8.7299 8.8293 61.0502 -24.7709 -22.3984 -10.6393 -3.1128 -10.3685 2.4084 -4124.6490 -900.4510 -184.6165 -100.7102 -53.9701 -14.2577 -13.8503 -12.1637 -0.6154 -1068.6461 -1070.5982 -190.3439 -33.7968 11.0895 -0.7465 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:17,16,10,13,8,11,6,12,9,7,15,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s5s11;s10s12;s1s3s9;s2s4s9;s2;s16;s8;s10;s11;s13;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.338960 0.000000 2.298226 2.779225 0.000000 4.911366 2.326699 4.377981 0.000000 4.825353 8.834020 7.120048 8.467158 0.000000 2.447484 4.891718 4.158625 4.224792 4.242814 0.000000 1.387867 5.138457 3.588731 5.096921 3.707188 1.433716 0.000000 2.803914 3.668656 3.681589 2.801049 5.666270 1.425184 2.450577 0.000000 2.486758 2.412685 2.469145 2.425479 6.491635 2.481584 2.863878 1.396292 0.000000 3.728435 6.176057 5.583279 5.130189 3.714636 1.428908 2.450371 2.523056 3.805593 0.000000 2.387423 6.507570 4.682645 6.474880 2.437973 2.481269 1.402583 3.754252 4.265828 2.843972 0.000000 3.689573 7.506477 5.977436 7.081617 1.385543 2.857366 2.436264 4.280747 5.137910 2.456307 1.421785 0.000000 4.206242 7.350476 6.345552 6.488314 2.444419 2.458825 2.818522 3.786416 4.940052 1.393818 2.473574 1.439589 0.000000 1.493124 2.855827 1.237602 3.760421 6.206103 2.932328 2.536554 2.493219 1.468528 4.360402 3.791493 4.971832 5.191559 0.000000 3.899610 1.384410 3.119737 1.263078 7.940356 3.798869 4.352236 2.449937 1.492487 4.969514 5.754804 6.571372 6.226355 2.603047 0.000000 5.833947 1.495477 4.171666 2.736076 10.266888 6.214231 6.591764 4.889066 3.783968 7.409126 7.974333 8.920578 8.657164 4.351093 2.439719 0.000000 6.461244 2.418046 4.419689 4.225484 11.145255 7.302048 7.438520 6.082374 4.820598 8.593666 8.761942 9.849141 9.760246 4.983474 3.705107 1.524791 0.000000 3.900725 3.938661 4.581431 2.382609 6.324678 2.191730 3.452680 1.096908 2.128227 2.789852 4.662439 4.956959 4.174903 3.465348 2.568364 4.904194 6.261558 0.000000 4.619415 6.382538 6.242936 4.953671 4.602702 2.180096 3.443460 2.768137 4.159994 1.095970 3.939918 3.452296 2.161516 5.005447 5.067948 7.465680 8.769157 2.584466 0.000000 2.594841 6.925673 4.737413 7.210121 2.711861 3.462036 2.159210 4.609675 4.873094 3.938098 1.094336 2.202077 3.477817 4.087946 6.357318 8.418407 9.042814 5.593278 5.033981 0.000000 5.301823 8.317193 7.431833 7.266821 2.677223 3.453264 3.914201 4.684169 5.921870 2.165807 3.461569 2.195557 1.095759 6.265386 7.133210 9.572802 10.734271 4.895677 2.497113 4.382430 0.000000 6.256038 2.120471 4.758645 2.686191 10.517950 6.406849 6.905246 5.048469 4.091824 7.516585 8.292321 9.159641 8.801241 4.816339 2.700259 1.105382 2.202879 4.925194 7.480977 8.798518 9.669776 0.000000 6.261422 2.121266 4.780928 2.664805 10.508073 6.392461 6.900764 5.031620 4.086094 7.495647 8.288270 9.148799 8.782888 4.825117 2.690267 1.105385 2.202937 4.898868 7.453547 8.800196 9.647822 1.789088 0.000000 5.734321 9.593667 8.032246 9.032089 1.016473 4.836846 4.530101 6.253380 7.209575 4.035767 3.363709 2.097666 2.650395 7.061713 8.616049 10.993002 11.945133 6.783334 4.751653 3.725342 2.447307 11.201065 11.187598 0.000000 4.949608 9.161026 7.188964 9.031956 1.016692 4.852304 4.046153 6.246744 6.906404 4.547843 2.654801 2.098313 3.374169 6.410095 8.388484 10.629115 11.392732 7.010420 5.504284 2.497299 3.691987 10.930369 10.924809 1.743841 0.000000 7.549911 3.392834 5.525085 4.868779 12.197814 8.277153 8.491550 7.002668 5.803522 9.525249 9.830848 10.886336 10.734191 6.065786 4.569938 2.165341 1.105517 7.068281 9.623244 10.136535 11.681320 2.553390 2.554089 12.978284 12.469794 0.000000 6.313512 2.667404 4.208679 4.639897 11.035616 7.347259 7.362365 6.213836 4.912033 8.673117 8.637272 9.776021 9.778637 4.888773 3.975614 2.176320 1.103011 6.495906 8.923862 8.845592 10.776993 3.114572 2.550052 11.864720 11.229111 1.793507 0.000000 6.306600 2.665890 4.181569 4.652046 11.043608 7.358671 7.365172 6.226569 4.915723 8.690223 8.639684 9.784821 9.793992 4.878593 3.981723 2.176458 1.102969 6.515160 8.945997 8.842306 10.795592 2.550932 3.114680 11.876079 11.232997 1.793627 1.786324 0.000000 1.4284703 0.2108207 0.1841454 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= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7750 NPrTT= 40293 LenC2= 6682 LenP2D= 22087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -818.146481951989 -818.237797563120 -0.091315611131 -818.306726659923 -0.068929096803 -817.825832912125 0.480893747798 -818.478414146675 -0.652581234550 -818.498703525982 -0.020289379307 -818.508063263222 -0.009359737240 -818.509547856234 -0.001484593012 -818.509588269745 -0.000040413510 -818.509597517518 -0.000009247773 -818.509524583132 0.000072934386 -818.509524408797 0.000000174335 -818.509524769100 -0.000000360303 -818.509524802487 -0.000000033387 -818.509524842813 -0.000000040326 -818.509524843624 -0.000000000811 -818.509524843687 -0.000000000063 -818.509524843695 -0.000000000008 -818.509524844 18 8.157869044153e+02 -4.206784484500e+03 1.426001532826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 4160749568 MDV= 3988965027 LenX= 3988965027 LenY= 3988927722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36866665e+00 6.41397296e-01 -6.84975159e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024550379 -0.009991964 -0.000750353 -0.004172053 -0.007207869 -0.008999446 -0.006011588 -0.036052465 0.007915897 -0.021450742 0.050538769 0.014188827 -0.019145000 0.006463302 0.000836205 -0.031330860 0.024035475 -0.000126474 0.001704435 -0.024170304 0.002490531 0.050805112 0.013670415 -0.003767785 -0.008011505 -0.016498789 0.002335300 0.020148967 0.004442299 -0.002318614 -0.012993214 -0.016663182 0.002493104 0.039130769 -0.016425944 -0.001460379 -0.006398509 0.028226608 -0.002223326 -0.021422958 0.032675579 -0.004110341 0.025716180 -0.044728062 -0.005424087 -0.031163206 0.002680313 -0.002285143 0.004884506 -0.007601868 -0.002155850 -0.005124233 0.005791706 0.000855620 -0.003078066 0.004951720 -0.000197940 -0.001139338 -0.005469630 0.000648654 0.005245295 0.002613789 -0.000622797 -0.000934891 0.005371970 0.005942209 -0.000602208 0.008553662 -0.000710935 0.004030695 0.000879275 -0.000359836 0.002925762 -0.003380265 0.000109301 -0.006327921 0.002541300 0.000142286 0.000507425 -0.000700683 -0.006352184 -0.000343230 -0.004545155 0.003907557 0.050805112 0.015602404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.533102509309 -818.533161445537 -0.000058936228 -818.533154288606 0.000007156931 -818.533162451388 -0.000008162782 -818.533145698613 0.000016752776 -818.533145273228 0.000000425385 -818.533145962245 -0.000000689017 -818.533145996468 -0.000000034224 -818.533146067954 -0.000000071486 -818.533146069204 -0.000000001250 -818.533146069304 -0.000000000100 -818.533146069310 -0.000000000005 -818.533146069341 -0.000000000031 -818.533146069 13 8.147208348226e+02 -4.160931202112e+03 1.403867397834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 4160749568 MDV= 3988965027 LenX= 3988965027 LenY= 3988927722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.813948 -18.795736 -18.754313 -18.747743 -14.042118 -10.029887 -10.023799 -9.990186 -9.986685 -9.947891 -9.941402 -9.938368 -9.934587 -9.933589 -9.927080 -9.920975 -9.884657 -1.005860 -0.998287 -0.945220 -0.918124 -0.874831 -0.795164 -0.758986 -0.704144 -0.701000 -0.684953 -0.616829 -0.596840 -0.580236 -0.572221 -0.530182 -0.516639 -0.506180 -0.489091 -0.460491 -0.441523 -0.430933 -0.428300 -0.409973 -0.409149 -0.397564 -0.386517 -0.372801 -0.368450 -0.360674 -0.359388 -0.353265 -0.343431 -0.336833 -0.325062 -0.314297 -0.300339 -0.299602 -0.292704 -0.257305 -0.245576 -0.225086 -0.224196 -0.221227 -0.198660 -0.107848 -0.056828 -0.042461 -0.020991 0.033737 0.052730 0.059245 0.064299 0.078989 0.090251 0.098130 0.109352 0.110789 0.117072 0.134716 0.138792 0.157469 0.166784 0.169490 0.173164 0.189514 0.190337 0.197203 0.201387 0.210657 0.214354 0.229099 0.233580 0.240928 0.260825 0.261494 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15.957849 15.959648 15.952906 15.953385 15.954599 15.952551 15.954732 15.953249 15.956540 2.485149 2.496990 2.736929 2.800205 1.868851 1.651730 1.651848 1.626915 1.741047 1.668812 1.686459 1.769668 1.460293 1.658429 1.670396 1.548006 1.401336 1.614007 1.558888 1.559698 1.594266 1.163535 1.298333 1.323772 1.754717 2.174730 1.210231 1.736548 1.418635 2.045600 1.614152 1.356124 1.491371 1.476750 1.253103 1.511236 2.159704 2.109443 1.441852 2.242565 2.495126 1.739059 2.496280 1.624490 1.752066 1.772853 1.982646 1.877764 1.287077 2.637454 2.068006 2.292754 1.226173 1.628149 1.203536 1.973547 1.294356 1.152654 1.387921 1.519104 2.205017 1.667683 1.079109 1.122123 1.962073 1.558650 1.171444 1.508627 1.739436 1.493124 1.273914 1.193387 1.319195 1.176711 1.405143 2.058218 1.576891 1.449988 1.279007 1.748702 1.903600 1.412342 1.778929 1.553365 1.929531 1.399598 1.348379 1.675742 1.981652 2.518708 2.253117 2.257577 2.269890 1.435945 1.984023 1.487866 2.108391 2.413194 1.562265 2.506001 2.440541 2.434039 1.500264 2.313736 2.080354 2.289762 1.911609 1.538977 2.355932 3.023432 2.863029 2.685649 2.097133 2.985267 2.837822 2.043496 2.543776 2.655996 2.529933 2.148944 2.691650 2.300494 2.697937 2.517326 2.741116 2.641298 2.686470 2.976830 2.997845 2.851059 2.858150 2.787608 2.871581 3.017612 2.912723 2.772888 2.931112 2.947193 2.821452 2.819845 2.457976 2.648163 2.740534 3.051216 2.692024 2.875707 2.613510 3.085815 3.135491 2.666067 2.972043 3.019201 3.074452 3.255142 5.036245 5.245665 5.379229 5.378777 57.411460 57.410783 57.407488 57.406703 57.399585 57.398872 57.401927 57.383043 57.394109 57.401013 57.392533 57.385566 80.071074 105.847991 105.846169 105.842279 105.839464 8.147208348226D+02 PT2040.700S 2017-05-15T18:40:44.000+02:00 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 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 -0.235812 -0.202367 -0.170015 -0.230556 -0.698312 0.410441 0.224680 -0.374617 0.011021 -0.409488 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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 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 -18.81395 -18.79574 -18.75431 -18.74774 -14.04212 -10.02989 -10.02380 -9.99019 -9.98668 -9.94789 -9.94140 -9.93837 -9.93459 -9.93359 -9.92708 -9.92098 -9.88466 -1.00586 -0.99829 -0.94522 -0.91812 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 1.13241 0.85923 0.95295 0.90774 0.99806 1.19091 1.22381 0.17388 0.37062 0.46260 1.13243 0.85921 0.95557 0.90077 0.97858 1.18428 1.24685 0.15805 0.36552 0.45920 1.13255 0.85909 0.98267 0.85253 1.19837 1.15151 1.02031 0.32718 0.27281 0.36011 1.13252 0.85918 0.97277 0.86224 1.29617 1.04623 1.03553 0.44984 0.23102 0.39434 1.15904 0.83139 0.81383 0.76014 0.95821 0.98757 1.20726 0.18866 0.22965 0.54726 1.17422 0.81396 0.74843 0.39658 0.92335 0.89741 0.83492 -0.13825 -0.28267 0.23520 1.17444 0.81377 0.77533 0.34458 0.86799 0.87599 0.78831 -0.05463 0.00732 0.18732 1.17444 0.81381 0.75885 0.60101 0.92861 0.97408 0.68751 0.00754 0.19836 0.20108 1.17426 0.81397 0.74380 0.47175 0.90196 0.88063 0.85070 -0.03191 -0.09389 0.26699 1.17440 0.81401 0.75468 0.56267 0.92110 0.94320 0.74133 0.07089 0.15697 0.23524 1.17422 0.81413 0.73764 0.56273 0.89295 0.93079 0.84262 0.18302 0.15338 0.26563 1.17447 0.81408 0.77251 0.32238 0.84667 0.94092 0.75795 -0.09533 -0.26904 0.18108 1.17430 0.81414 0.74272 0.55677 0.93262 0.89098 0.81438 0.19426 0.06425 0.26630 1.17463 0.81378 0.79458 0.28532 0.75892 0.91809 0.76111 0.12048 0.12811 0.16611 1.17457 0.81384 0.79939 0.24425 0.87551 0.83915 0.74468 0.05789 0.08845 0.17129 1.17444 0.81420 0.75130 0.60053 0.68140 0.91541 0.97641 0.02752 0.09240 0.19488 1.17422 0.81436 0.72631 0.68291 0.89768 0.88463 0.93872 0.16655 0.14462 0.23846 0.50654 0.20204 0.51399 0.24138 0.50869 0.23112 0.51381 0.25911 0.51302 0.25964 0.51288 0.25962 0.49336 0.18772 0.49275 0.18450 0.50766 0.28814 0.50826 0.25669 0.50822 0.25595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.272212 -0.240452 -0.157135 -0.279858 -0.682999 0.396845 0.219561 -0.345286 0.021737 -0.374483 -0.557120 0.554307 -0.450721 0.078869 0.190974 -0.228492 -0.668444 0.291416 0.244630 0.260181 0.227084 0.227341 0.227502 0.318916 0.322751 0.204202 0.235052 0.235832 0.00000 2.64154568e+00 7.20189351e-01 7.87924708e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7141 1.8305 0.2003 6.9621 -47.7259 -105.2215 -100.4536 -2.4428 0.5609 -0.5412 36.7411 -20.7545 -15.9866 -2.4428 0.5609 -0.5412 165.9692 16.6777 40.7885 62.2643 -22.4074 10.9567 -17.5411 -0.4330 16.7699 2.5005 -4098.9012 -983.6460 -131.8009 -145.7369 -54.2822 -22.3018 -18.6618 -91.2440 -15.4518 -1131.1408 -1122.5359 -184.5770 -1.8445 -36.8459 -11.5988 0 -818.5331461 6.214E-9 5.59E-5 27.3160777,-15.4304521,-11.8856256,-1.8161681,0.4170088,-0.4023724 C01 [X(C12H11N1O4)] 2.6415457 0.7201894 0.0787925 @ -0.000121115 0.000058408 -0.000021508 0.000254277 -0.000076646 0.000045739 -0.000017464 0.000011158 0.000005039 0.000007761 -0.000027439 -0.000012872 0.000041411 -0.000006807 -0.000004881 0.000059575 -0.000050419 0.000013637 -0.000046199 0.000024879 0.000005035 -0.000029723 0.000000001 0.000004755 0.000006988 0.000047605 -0.000021024 -0.000028621 0.000015763 -0.000015628 0.000048287 0.000021897 -0.000005567 -0.000061339 0.000008959 0.000007950 0.000026817 -0.000011976 -0.000004781 0.000188764 -0.000085431 0.000030647 -0.000073530 0.000001899 -0.000013195 -0.000284576 0.000090950 -0.000028594 0.000033048 0.000044003 -0.000002058 -0.000001165 -0.000004422 -0.000001412 -0.000004565 -0.000000683 0.000003733 -0.000000015 0.000003950 0.000000209 -0.000008890 0.000008710 0.000000443 0.000011220 -0.000037156 -0.000004504 0.000019932 -0.000018544 0.000009119 -0.000009492 0.000014572 -0.000000678 -0.000004930 0.000010804 -0.000000278 -0.000008301 -0.000016480 0.000005152 -0.000003126 -0.000012433 0.000006243 0.000004972 -0.000015124 -0.000000720 222.1326999999999 AuxInfo=1/0/N:17,16,10,13,8,11,6,12,9,7,15,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s5s11;s10s12;s1s3s9;s2s4s9;s2;s16;s8;s10;s11;s13;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000051668 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:17,16,10,13,8,11,6,12,9,7,15,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s5s11;s10s12;s1s3s9;s2s4s9;s2;s16;s8;s10;s11;s13;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14949.inp" -scrdir="/scratch/" chk=000051668-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 12 12 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 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 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 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| 0.000268 0.000060 0.043836 0.013820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.930726e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.8098170609 192 452 192 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:17,16,10,13,8,11,6,12,9,7,15,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s5s11;s10s12;s1s3s9;s2s4s9;s2;s16;s8;s10;s11;s13;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.338960 0.000000 2.298226 2.779225 0.000000 4.911367 2.326699 4.377981 0.000000 4.825353 8.834021 7.120048 8.467158 0.000000 2.447484 4.891718 4.158625 4.224792 4.242814 0.000000 1.387867 5.138457 3.588731 5.096920 3.707189 1.433716 0.000000 2.803914 3.668656 3.681589 2.801049 5.666270 1.425184 2.450577 0.000000 2.486758 2.412686 2.469145 2.425479 6.491635 2.481584 2.863878 1.396292 0.000000 3.728435 6.176058 5.583279 5.130189 3.714636 1.428908 2.450371 2.523056 3.805593 0.000000 2.387423 6.507570 4.682644 6.474880 2.437973 2.481268 1.402582 3.754251 4.265827 2.843971 0.000000 3.689573 7.506477 5.977436 7.081616 1.385544 2.857366 2.436264 4.280747 5.137910 2.456307 1.421785 0.000000 4.206242 7.350477 6.345552 6.488314 2.444419 2.458825 2.818522 3.786417 4.940052 1.393818 2.473574 1.439588 0.000000 1.493124 2.855827 1.237602 3.760420 6.206104 2.932328 2.536554 2.493219 1.468528 4.360403 3.791493 4.971832 5.191560 0.000000 3.899611 1.384411 3.119738 1.263077 7.940356 3.798869 4.352235 2.449937 1.492487 4.969514 5.754803 6.571372 6.226355 2.603047 0.000000 5.833947 1.495477 4.171667 2.736076 10.266889 6.214231 6.591764 4.889066 3.783968 7.409127 7.974333 8.920578 8.657164 4.351093 2.439720 0.000000 6.461245 2.418046 4.419690 4.225484 11.145255 7.302049 7.438521 6.082374 4.820599 8.593666 8.761941 9.849141 9.760247 4.983474 3.705107 1.524791 0.000000 3.900725 3.938661 4.581431 2.382609 6.324678 2.191729 3.452679 1.096908 2.128227 2.789852 4.662438 4.956958 4.174903 3.465348 2.568363 4.904194 6.261558 0.000000 4.619416 6.382539 6.242936 4.953671 4.602703 2.180096 3.443460 2.768137 4.159993 1.095970 3.939918 3.452296 2.161517 5.005447 5.067947 7.465680 8.769157 2.584465 0.000000 2.594841 6.925674 4.737413 7.210122 2.711861 3.462037 2.159211 4.609676 4.873094 3.938098 1.094337 2.202078 3.477818 4.087947 6.357319 8.418408 9.042814 5.593278 5.033982 0.000000 5.301823 8.317192 7.431832 7.266820 2.677223 3.453264 3.914200 4.684169 5.921869 2.165806 3.461568 2.195557 1.095759 6.265386 7.133209 9.572802 10.734271 4.895677 2.497114 4.382430 0.000000 6.256039 2.120470 4.758645 2.686191 10.517950 6.406849 6.905246 5.048469 4.091824 7.516585 8.292320 9.159641 8.801242 4.816339 2.700259 1.105382 2.202879 4.925194 7.480977 8.798518 9.669775 0.000000 6.261422 2.121265 4.780928 2.664804 10.508073 6.392461 6.900764 5.031619 4.086094 7.495648 8.288269 9.148799 8.782889 4.825117 2.690267 1.105385 2.202937 4.898868 7.453546 8.800196 9.647822 1.789089 0.000000 5.734321 9.593666 8.032245 9.032089 1.016472 4.836846 4.530101 6.253380 7.209574 4.035766 3.363709 2.097666 2.650394 7.061713 8.616049 10.993002 11.945133 6.783334 4.751653 3.725342 2.447307 11.201065 11.187597 0.000000 4.949608 9.161026 7.188963 9.031956 1.016693 4.852304 4.046153 6.246744 6.906403 4.547843 2.654801 2.098314 3.374169 6.410095 8.388484 10.629115 11.392732 7.010420 5.504285 2.497299 3.691988 10.930369 10.924809 1.743841 0.000000 7.549911 3.392833 5.525085 4.868778 12.197814 8.277154 8.491550 7.002668 5.803522 9.525250 9.830847 10.886336 10.734192 6.065786 4.569938 2.165341 1.105517 7.068281 9.623244 10.136535 11.681319 2.553390 2.554088 12.978284 12.469794 0.000000 6.313512 2.667404 4.208679 4.639897 11.035616 7.347259 7.362366 6.213836 4.912034 8.673117 8.637272 9.776021 9.778638 4.888773 3.975614 2.176320 1.103011 6.495907 8.923862 8.845593 10.776993 3.114572 2.550052 11.864720 11.229111 1.793507 0.000000 6.306601 2.665890 4.181570 4.652046 11.043609 7.358672 7.365172 6.226569 4.915723 8.690224 8.639684 9.784821 9.793993 4.878593 3.981724 2.176458 1.102968 6.515161 8.945997 8.842307 10.795592 2.550932 3.114680 11.876079 11.232998 1.793628 1.786323 0.000000 C12H11NO4 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 0 222.1326999999999 AuxInfo=1/0/N:17,16,10,13,8,11,6,12,9,7,15,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s5s11;s10s12;s1s3s9;s2s4s9;s2;s16;s8;s10;s11;s13;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4284704 0.2108207 0.1841454 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= 7750 NPrTT= 40293 LenC2= 6682 LenP2D= 22087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -818.181148726102 -818.255248250059 -0.074099523957 -818.308190822720 -0.052942572661 -817.799839070349 0.508351752371 -818.504932781775 -0.705093711426 -818.517924744355 -0.012991962581 -818.530525245172 -0.012600500817 -818.533089879269 -0.002564634097 -818.533198114007 -0.000108234738 -818.533211312489 -0.000013198482 -818.533139392572 0.000071919917 -818.533138160393 0.000001232179 -818.533139818523 -0.000001658130 -818.533139761903 0.000000056620 -818.533139846692 -0.000000084789 -818.533139849986 -0.000000003295 -818.533139850224 -0.000000000238 -818.533139850260 -0.000000000036 -818.533139850281 -0.000000000020 -818.533139850 19 8.147208759737e+02 -4.160931192373e+03 1.403867359488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379290. IVT= 132202 IEndB= 132202 NGot= 4160749568 MDV= 3988964711 LenX= 3988964711 LenY= 3988927406 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255538. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.19D-15 1.15D-09 XBig12= 1.38D+03 3.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 3.70D+02 4.30D+00. 84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 1.36D+00 2.35D-01. 84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 7.38D-04 4.15D-03. 70 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 1.96D-07 3.96D-05. 15 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 2.06D-11 6.22D-07. 2 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 3.37D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.643 -5.440 149.136 -0.517 0.084 68.648 687.387 -31.735 340.130 -1.909 0.283 103.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.600S 2017-05-15T18:43:05.000+02:00 -18.81395 -18.79574 -18.75431 -18.74775 -14.04212 -10.02989 -10.02380 -9.99019 -9.98669 -9.94789 -9.94140 -9.93837 -9.93459 -9.93359 -9.92708 -9.92098 -9.88465 -1.00586 -0.99829 -0.94522 -0.91812 -0.87483 -0.79516 -0.75899 -0.70414 -0.70100 -0.68495 -0.61683 -0.59684 -0.58024 -0.57222 -0.53018 -0.51664 -0.50618 -0.48909 -0.46049 -0.44152 -0.43093 -0.42830 -0.40997 -0.40915 -0.39757 -0.38652 -0.37280 -0.36845 -0.36067 -0.35939 -0.35327 -0.34343 -0.33683 -0.32506 -0.31430 -0.30034 -0.29960 -0.29270 -0.25731 -0.24558 -0.22509 -0.22420 -0.22123 -0.19866 -0.10785 -0.05683 -0.04246 -0.02099 0.03374 0.05273 0.05924 0.06430 0.07899 0.09025 0.09813 0.10935 0.11079 0.11707 0.13472 0.13879 0.15747 0.16678 0.16949 0.17317 0.18951 0.19033 0.19720 0.20138 0.21065 0.21435 0.22909 0.23356 0.24093 0.26081 0.26149 0.26837 0.27820 0.28095 0.28852 0.28919 0.29190 0.30057 0.31059 0.31701 0.32444 0.33617 0.34591 0.34867 0.35533 0.36512 0.36797 0.37879 0.38128 0.38797 0.39515 0.40559 0.41194 0.41841 0.43575 0.44127 0.45781 0.46641 0.47199 0.49283 0.49557 0.50106 0.50348 0.52281 0.53228 0.55693 0.56462 0.59995 0.62226 0.63915 0.65957 0.70580 0.71253 0.72400 0.73343 0.75029 0.75478 0.75796 0.77668 0.81275 0.83595 0.85950 0.86037 0.87212 0.87753 0.89176 0.91582 0.92613 0.93816 0.96151 0.98290 0.99617 1.00622 1.01565 1.04123 1.07093 1.07449 1.08911 1.09932 1.11383 1.13526 1.14202 1.16612 1.21501 1.24653 1.27608 1.32221 1.35943 1.39583 1.43143 1.66279 1.70083 1.75360 1.78188 22.23826 22.42915 22.49783 22.50804 22.54018 22.56131 22.57311 22.62820 22.65551 22.69529 22.73558 22.77227 31.46042 41.51903 41.52843 41.56354 41.57048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.272211 -0.240436 -0.157133 -0.279833 -0.682993 0.396857 0.219553 -0.345281 0.021741 -0.374487 -0.557120 0.554291 -0.450715 0.078863 0.190922 -0.228473 -0.668412 0.291414 0.244633 0.260182 0.227085 0.227345 0.227495 0.318916 0.322751 0.204190 0.235037 0.235819 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 -0.272211 -0.240436 -0.157133 -0.279833 -0.041326 0.396857 0.219553 -0.053867 0.021741 -0.129853 -0.296937 0.554291 -0.223631 0.078863 0.190922 0.226367 0.006634 0.00000 -2.64612254e+00 7.07174224e-01 2.53997997e-02 3.24643006e+02 -5.44045072e+00 1.49135750e+02 -5.16605132e-01 8.44754741e-02 6.86481812e+01 -8.0047 0.0004 0.0005 0.0007 4.8370 7.2703 15.5781 46.5640 63.8735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0435 46.2554 63.8628 81.8791 85.6862 112.2596 187.1053 193.8320 239.8411 243.0637 251.4087 273.4750 332.6922 349.9985 380.6277 405.8643 425.1944 425.3586 430.7665 450.1020 469.9757 514.1591 561.0293 613.1682 638.1031 663.7737 710.5540 719.0561 743.5618 758.1035 778.5460 797.3633 805.6765 811.9312 840.6163 862.9174 877.8323 946.3788 952.2540 986.1771 1019.6358 1043.7193 1077.9305 1113.3993 1134.1010 1137.7350 1176.8858 1201.1591 1247.6413 1256.7521 1298.9080 1329.6067 1358.4098 1374.4677 1400.7300 1413.2013 1460.7065 1461.5556 1471.5761 1485.7436 1512.6500 1543.7872 1569.8019 1603.9251 1640.8630 1649.1099 1709.9430 2997.0367 3006.0705 3065.0560 3094.1125 3110.9342 3130.5383 3135.7887 3153.1832 3161.2678 3556.7591 3696.3009 3.9569 2.8802 6.8311 4.1648 6.9136 2.7107 5.1718 3.3091 4.0505 1.5293 5.5294 6.4123 6.3608 5.8849 4.0794 4.2385 2.6515 2.1065 2.0218 2.0101 1.4939 6.4340 7.8349 8.6478 4.0237 8.2385 8.1264 7.6851 3.1227 7.4891 8.1684 1.1090 4.2794 1.4978 5.6823 1.7594 5.0544 1.3319 2.9877 1.4369 2.2744 1.4498 4.2530 2.2525 1.4628 1.8586 2.0630 1.8892 1.1370 1.6785 2.4484 1.9047 1.5553 4.5919 1.2734 5.5858 1.0398 5.1964 1.0695 1.0693 3.9001 7.7675 9.9906 6.4834 4.0753 1.3698 12.4161 1.0365 1.0574 1.1069 1.0985 1.1021 1.0872 1.0918 1.0975 1.0929 1.0454 1.1041 0.0003 0.0036 0.0164 0.0165 0.0299 0.0201 0.1067 0.0733 0.1373 0.0532 0.2059 0.2826 0.4148 0.4247 0.3482 0.4114 0.2824 0.2245 0.2210 0.2399 0.1944 1.0021 1.4530 1.9156 0.9653 2.1386 2.4174 2.3411 1.0172 2.5359 2.9171 0.4154 1.6367 0.5817 2.3658 0.7719 2.2948 0.7028 1.5962 0.8234 1.3932 0.9305 2.9115 1.6452 1.1085 1.4175 1.6835 1.6059 1.0428 1.5620 2.4338 1.9840 1.6909 5.1110 1.4721 6.5727 1.3071 6.5401 1.3646 1.3907 5.2578 10.9070 14.5055 9.8271 6.4648 2.1949 21.3895 5.4851 5.6296 6.1269 6.1963 6.2841 6.2776 6.3252 6.4291 6.4350 7.7916 8.8876 3.4924 2.2769 0.2488 3.8267 0.5057 0.1452 1.1207 8.2783 1.0238 0.9360 2.0535 11.3731 0.8528 8.5741 1.9424 4.4062 2.5952 4.1747 28.3016 89.2427 192.6585 30.8438 0.4651 7.2872 4.0982 0.6221 10.5994 15.4153 0.2750 23.0680 18.2546 3.4974 0.9399 36.2316 15.1609 58.9761 47.4656 2.4483 8.3374 13.1129 67.5269 2.2453 171.5310 8.9120 5.9931 70.7790 132.8605 650.5931 0.0030 1.4646 69.4762 70.1943 3.8799 10.3744 25.3297 31.3951 11.5555 54.9803 6.6586 17.3030 229.0516 113.5615 335.8751 89.2227 526.8877 496.6980 388.3228 23.6470 25.1675 12.7044 33.0566 39.1462 5.7504 0.1508 17.7308 6.0171 182.3456 28.1411 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 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.20 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 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