Gaussian 09 GINC-KIMIK2020 CBGUSER 000275444 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 245.57499999999987 0 1 AuxInfo=1/0/N:15,13,11,8,14,10,16,7,12,9,17,1,6,4,5,2,3/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29ClOOOO1N2C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s3;;s7;s2s7;s7;s9;s1s10;s11s12;s6s8;s2;s3;s4s5s16;s8;s8;s10;s11;s13;s14;s15;s15;s15;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3339.inp" -scrdir="/scratch/" chk=000275444.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 000275444 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 15 15 15 16 16 16 12 9 15 6 16 17 29 17 14 8 9 10 14 18 19 11 12 20 13 21 13 22 23 24 25 26 17 27 28 1.7236 1.3791 1.4484 1.4066 1.444 1.3833 0.9929 1.2017 1.2976 1.5012 1.4205 1.395 1.5058 1.1152 1.1179 1.3993 1.4007 1.0941 1.3991 1.0859 1.3938 1.0906 1.1003 1.0938 1.0983 1.0938 1.5153 1.1098 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 17 3 8 8 9 7 7 7 14 14 18 2 2 7 7 7 12 9 9 13 1 1 10 11 11 12 6 6 8 2 2 2 24 24 25 3 3 3 17 17 27 4 4 5 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 16 29 14 9 10 10 14 18 19 18 19 19 7 11 11 12 20 20 13 21 21 10 13 13 12 22 22 8 23 23 24 25 26 25 26 26 17 27 28 27 28 28 5 16 16 117.9177 108.5101 112.9051 111.4134 120.6892 120.99 118.3171 111.0503 109.6347 110.8618 111.594 108.5395 105.0015 113.2016 124.9941 121.8043 119.5222 120.2036 120.2739 119.1029 121.4146 119.4825 118.8446 119.0813 122.074 119.1795 120.2174 120.6031 118.133 125.8669 115.9991 110.3753 101.6235 110.3688 110.9663 112.078 110.9643 110.3308 111.8668 102.3653 110.7678 111.3558 109.893 119.9648 107.46 132.5732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 16 6 6 6 29 29 3 3 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 18 18 19 19 2 2 7 7 7 7 20 20 9 9 21 21 1 1 10 10 3 3 27 27 28 28 2 2 2 2 2 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 9 9 15 15 15 6 16 16 16 17 17 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 7 11 24 25 26 14 17 27 28 5 16 8 23 14 18 19 14 18 19 2 11 2 11 12 20 12 20 6 23 6 23 6 23 13 21 13 21 1 13 1 13 12 22 12 22 11 22 11 22 4 5 4 5 4 5 179.5654 -0.3877 -62.0726 -179.8534 62.3709 170.2716 -82.9994 40.7908 158.3932 0.6931 -179.7627 177.7886 -1.8317 119.6503 -116.5702 -1.0983 -61.0666 62.7129 178.1849 -0.7833 179.1715 179.9148 -0.1304 -179.2122 1.002 0.0875 -179.6983 135.1682 -45.1741 12.5144 -167.828 -102.7224 76.9352 -179.9574 -0.0089 0.0934 -179.9581 179.9416 -0.0115 -0.2727 179.7742 -0.0137 179.976 -179.9633 0.0265 -179.9799 0.0304 -0.0269 179.9834 -176.6118 2.8519 58.9647 -121.5716 -63.6521 115.8117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7199 LenP2D= 23143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.16D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00374 0.00580 0.01054 0.01316 0.01469 0.01575 0.01912 0.01935 0.01964 0.01985 0.02096 0.02101 0.02113 0.02126 0.02132 0.02144 0.03346 0.04034 0.04906 0.05311 0.06183 0.06514 0.07309 0.09846 0.09971 0.10602 0.11668 0.13396 0.14496 0.14741 0.15994 0.16001 0.16011 0.16013 0.16067 0.16103 0.16324 0.18226 0.21329 0.22155 0.22394 0.23686 0.24212 0.24738 0.24887 0.24919 0.25179 0.25382 0.25878 0.26750 0.27641 0.31020 0.31650 0.31864 0.32031 0.32113 0.32632 0.32707 0.33547 0.33875 0.34377 0.34395 0.34485 0.34665 0.34802 0.35311 0.38238 0.38775 0.41115 0.41960 0.43913 0.45819 0.46234 0.46425 0.47788 0.48519 0.49217 0.49966 0.70334 1.02097 RFO step: Lambda=-1.83479903D-07. 1 2 3 0.00234483 0.00000272 0.00000000 0.00000105 0.00000023 0.00000023 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 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 3.45185 2.65917 2.76765 2.81345 2.74186 2.64996 1.88128 2.35270 2.46814 2.89093 2.69579 2.67262 2.84962 2.09105 2.08756 2.67447 2.66206 2.07112 2.67106 2.06646 2.65371 2.06680 2.08138 2.09239 2.07834 2.09268 2.88947 2.09050 2.08490 2.05465 1.86568 1.91325 1.91379 2.09308 2.11697 2.07290 1.95217 1.91743 1.89910 1.90239 1.92367 1.86718 2.01414 2.16058 2.10846 2.08853 2.09530 2.09935 2.09370 2.11462 2.07486 2.07936 2.07563 2.12820 2.07458 2.10271 2.10590 2.07322 2.12608 2.08214 1.94167 1.83491 1.94294 1.91416 1.91363 1.91507 1.95542 1.94444 1.85482 1.89651 1.90808 1.90357 2.14899 1.90585 2.22833 -3.12342 0.02042 -1.08252 3.12996 1.05750 2.81758 -1.27003 0.85876 2.93018 0.00623 -3.12965 -3.12196 -0.04443 2.52665 -1.64148 0.39732 -0.63848 1.47658 -2.76781 -0.01940 3.12002 -3.13805 0.00137 -3.11713 0.02198 0.00120 3.14030 1.95232 -1.12686 -0.17142 3.03259 -2.21569 0.98832 3.13643 -0.00297 -0.00280 3.14099 3.13936 -0.00240 0.00025 -3.14150 0.00161 -3.14069 3.14107 -0.00124 -3.14078 0.00153 0.00098 -3.13990 -3.04719 0.10044 1.08002 -2.05553 -0.99579 2.15184 -0.00006 -0.00007 0.00000 0.00010 -0.00002 -0.00007 -0.00003 -0.00013 -0.00005 -0.00003 0.00003 0.00007 0.00004 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00003 -0.00001 -0.00001 -0.00009 0.00004 0.00003 0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00007 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00000 0.00015 -0.00004 -0.00003 -0.00001 -0.00005 0.00000 -0.00008 0.00000 0.00005 0.00010 -0.00001 -0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00007 -0.00004 0.00003 0.00000 0.00023 -0.00023 0.00000 -0.00027 0.00010 0.00014 -0.00017 0.00015 0.00007 0.00003 -0.00003 0.00000 -0.00004 -0.00005 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00002 0.00000 -0.00013 0.00014 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00016 0.00006 -0.00009 -0.00003 0.00000 -0.00010 -0.00001 -0.00007 0.00009 -0.00033 -0.00034 0.00012 0.00011 0.00013 0.00163 0.00047 0.00058 0.00044 0.00014 -0.00015 -0.00026 0.00000 -0.00286 -0.00319 -0.00296 -0.00267 -0.00300 -0.00277 0.00006 0.00007 -0.00012 -0.00011 -0.00005 0.00032 0.00014 0.00050 0.00107 0.00082 0.00124 0.00099 0.00117 0.00092 0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00009 -0.00039 -0.00046 0.00002 0.00002 0.00004 0.00004 -0.00005 -0.00005 0.00001 0.00001 0.00029 -0.00002 0.00013 -0.00018 0.00027 -0.00004 -0.00008 -0.00012 0.00000 0.00017 -0.00001 -0.00012 -0.00004 -0.00008 -0.00006 -0.00009 0.00005 0.00012 0.00008 0.00008 0.00002 -0.00005 0.00007 -0.00001 0.00008 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00010 0.00001 0.00003 -0.00005 0.00000 0.00028 -0.00009 0.00003 0.00003 -0.00007 -0.00007 0.00019 0.00013 0.00005 0.00007 -0.00038 -0.00006 -0.00001 0.00007 0.00000 0.00007 -0.00007 -0.00001 -0.00006 0.00007 0.00003 -0.00005 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00028 -0.00024 -0.00004 -0.00014 0.00008 0.00002 0.00010 -0.00003 -0.00010 -0.00005 0.00010 -0.00001 0.00013 -0.00006 0.00014 -0.00013 -0.00001 0.00039 0.00032 0.00028 0.00036 0.00044 -0.00229 -0.00001 -0.00013 -0.00017 0.00007 0.00033 -0.00030 0.00060 0.00105 0.00120 0.00093 0.00077 0.00091 0.00064 -0.00028 -0.00020 0.00000 0.00007 0.00034 0.00001 0.00006 -0.00027 0.00199 0.00109 0.00177 0.00087 0.00216 0.00126 -0.00011 0.00007 -0.00019 -0.00001 -0.00025 -0.00008 0.00008 0.00025 0.00017 0.00013 0.00000 -0.00004 0.00014 0.00018 -0.00004 0.00000 0.00080 0.00107 0.00094 0.00121 0.00095 0.00122 -0.00003 -0.00014 0.00001 0.00032 -0.00005 -0.00015 -0.00006 -0.00013 -0.00006 -0.00017 0.00005 0.00016 0.00018 0.00007 0.00000 -0.00006 0.00002 -0.00001 0.00007 0.00000 -0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 -0.00013 0.00003 0.00005 0.00002 -0.00004 0.00031 -0.00009 0.00026 -0.00020 -0.00007 -0.00035 0.00029 0.00027 -0.00013 0.00021 -0.00030 -0.00004 -0.00003 0.00007 -0.00004 0.00003 0.00001 -0.00001 -0.00007 0.00008 0.00004 -0.00011 0.00007 -0.00002 0.00006 -0.00003 -0.00012 0.00042 -0.00023 -0.00003 -0.00012 0.00005 0.00001 0.00013 -0.00005 0.00006 0.00001 0.00001 -0.00004 0.00013 -0.00017 0.00013 -0.00020 0.00007 0.00006 -0.00003 0.00040 0.00047 0.00057 -0.00066 0.00046 0.00045 0.00026 0.00020 0.00017 -0.00056 0.00060 -0.00180 -0.00199 -0.00203 -0.00190 -0.00209 -0.00213 -0.00022 -0.00014 -0.00012 -0.00004 0.00029 0.00033 0.00020 0.00023 0.00307 0.00192 0.00301 0.00186 0.00333 0.00218 -0.00007 0.00009 -0.00016 0.00000 -0.00028 -0.00017 -0.00031 -0.00020 0.00019 0.00015 0.00003 0.00000 0.00008 0.00012 -0.00003 0.00001 0.00108 0.00105 0.00107 0.00103 0.00122 0.00118 3.45181 2.65903 2.76766 2.81377 2.74181 2.64981 1.88123 2.35257 2.46809 2.89077 2.69583 2.67278 2.84980 2.09112 2.08756 2.67441 2.66208 2.07111 2.67114 2.06646 2.65366 2.06678 2.08135 2.09236 2.07833 2.09265 2.88935 2.09053 2.08495 2.05467 1.86563 1.91356 1.91370 2.09334 2.11677 2.07283 1.95182 1.91772 1.89937 1.90227 1.92388 1.86688 2.01411 2.16055 2.10853 2.08849 2.09533 2.09936 2.09369 2.11455 2.07494 2.07940 2.07552 2.12826 2.07456 2.10277 2.10586 2.07309 2.12649 2.08191 1.94165 1.83479 1.94299 1.91417 1.91376 1.91502 1.95548 1.94445 1.85483 1.89646 1.90822 1.90341 2.14911 1.90565 2.22840 -3.12335 0.02040 -1.08212 3.13043 1.05808 2.81692 -1.26957 0.85922 2.93045 0.00644 -3.12948 -3.12252 -0.04383 2.52485 -1.64347 0.39528 -0.64038 1.47449 -2.76994 -0.01962 3.11988 -3.13817 0.00133 -3.11683 0.02231 0.00139 3.14053 1.95538 -1.12494 -0.16841 3.03445 -2.21236 0.99050 3.13637 -0.00288 -0.00295 3.14098 3.13908 -0.00257 -0.00006 3.14148 0.00180 -3.14054 3.14110 -0.00124 -3.14070 0.00165 0.00095 -3.13989 -3.04611 0.10149 1.08109 -2.05450 -0.99458 2.15302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000028 0.008205 0.002346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.678787e-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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 15 15 15 16 16 16 12 9 15 6 16 17 29 17 14 8 9 10 14 18 19 11 12 20 13 21 13 22 23 24 25 26 17 27 28 1.8266 1.4072 1.4646 1.4888 1.4509 1.4023 0.9955 1.245 1.3061 1.5298 1.4265 1.4143 1.508 1.1065 1.1047 1.4153 1.4087 1.096 1.4135 1.0935 1.4043 1.0937 1.1014 1.1072 1.0998 1.1074 1.529 1.1062 1.1033 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 9 6 17 3 8 8 9 7 7 7 14 14 18 2 2 7 7 7 12 9 9 13 1 1 10 11 11 12 6 6 8 2 2 2 24 24 25 3 3 3 17 17 27 4 4 5 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 16 29 14 9 10 10 14 18 19 18 19 19 7 11 11 12 20 20 13 21 21 10 13 13 12 22 22 8 23 23 24 25 26 25 26 26 17 27 28 27 28 28 5 16 16 117.7229 106.8954 109.6211 109.6523 119.9246 121.2935 118.7685 111.851 109.8606 108.8103 108.9992 110.218 106.9818 115.4019 123.7921 120.8059 119.664 120.0518 120.284 119.9602 121.1589 118.8808 119.1385 118.9249 121.9366 118.8646 120.4763 120.6591 118.7866 121.8152 119.2979 111.2497 105.1323 111.3223 109.6732 109.6431 109.7253 112.0372 111.4083 106.2734 108.662 109.3252 109.0667 123.1279 109.1973 127.6738 -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 = -0.0001|-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 = 0.0001|-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 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 15 15 9 9 9 16 6 6 6 29 29 3 3 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 18 18 19 19 2 2 7 7 7 7 20 20 9 9 21 21 1 1 10 10 3 3 27 27 28 2 2 2 2 2 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 9 9 15 15 15 6 16 16 16 17 17 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 7 11 24 25 26 14 17 27 28 5 16 8 23 14 18 19 14 18 19 2 11 2 11 12 20 12 20 6 23 6 23 6 23 13 21 13 21 1 13 1 13 12 22 12 22 11 22 11 22 4 5 4 5 4 -178.9586 1.1701 -62.0235 179.3335 60.5905 161.4356 -72.7672 49.2036 167.8872 0.3571 -179.3159 -178.8751 -2.5456 144.7663 -94.0498 22.7646 -36.5822 84.6017 -158.5839 -1.1118 178.7637 -179.7972 0.0783 -178.5982 1.2594 0.0685 179.9261 111.8594 -64.5642 -9.8216 173.7548 -126.9498 56.6266 179.7045 -0.1702 -0.1602 179.9652 179.8719 -0.1376 0.0146 180.0051 0.0925 -179.9485 179.97 -0.071 -179.9534 0.0877 0.056 -179.9029 -174.5911 5.7549 61.8808 -117.7732 -57.0548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57499999999987 AuxInfo=1/0/N:15,13,11,8,14,10,16,7,12,9,17,1,6,4,5,2,3/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29ClOOOO1N2C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s3;;s7;s2s7;s7;s9;s1s10;s11s12;s6s8;s2;s3;s4s5s16;s8;s8;s10;s11;s13;s14;s15;s15;s15;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856551 0.000000 6.873900 5.984217 0.000000 8.188640 9.091287 3.613460 0.000000 6.033861 7.570646 2.869160 2.240093 0.000000 6.210866 4.966972 1.406576 4.218306 3.249035 0.000000 3.992818 2.337391 4.625945 7.255622 5.524009 3.550306 0.000000 5.212328 2.730193 3.648164 6.425722 5.047549 2.406995 1.501192 0.000000 4.482843 1.379074 5.783627 8.632219 6.889548 4.769675 1.420547 2.539354 0.000000 2.694907 3.622354 4.840695 6.938896 4.982782 3.905061 1.394962 2.521102 2.417400 0.000000 3.991357 2.464376 6.879972 9.570814 7.656712 5.947291 2.463953 3.834249 1.399273 2.819960 0.000000 1.723634 4.133617 6.098474 8.072911 5.992240 5.266616 2.415298 3.800997 2.759209 1.400737 2.408658 0.000000 2.692409 3.711250 7.014368 9.317638 7.261703 6.154159 2.828449 4.329477 2.412410 2.445053 1.399073 1.393822 0.000000 5.543998 3.802074 2.234898 5.368232 4.020008 1.297552 2.478887 1.505797 3.580843 3.065642 4.761172 4.369705 5.082389 0.000000 6.743335 1.448417 7.325084 10.519155 8.980868 6.370518 3.678697 4.174623 2.422850 4.836706 2.862828 5.048662 4.260416 5.190917 0.000000 7.659431 7.240251 1.444036 2.338281 2.490806 2.313732 5.752950 4.716952 7.009130 5.817854 8.101272 7.088530 8.133941 3.473429 8.616931 0.000000 7.061411 7.816340 2.429402 1.383286 1.201681 3.029576 5.970785 5.204890 7.328234 5.677904 8.254354 6.825538 8.030543 4.078779 9.235083 1.515331 0.000000 5.403059 3.461867 3.933885 6.177017 4.978100 2.541451 2.149994 1.115242 3.241683 2.848061 4.450108 4.153999 4.817530 2.178822 4.862284 4.714254 5.089887 0.000000 6.125426 2.225082 4.172488 7.179484 5.984414 3.013776 2.167599 1.117887 2.630358 3.445261 4.028402 4.582614 4.832811 2.141854 3.564989 5.279563 5.998582 1.771679 0.000000 2.840598 4.498940 4.307996 5.972013 4.003620 3.441983 2.163015 2.739742 3.418084 1.094113 3.913923 2.168959 3.430609 2.938374 5.803303 5.092073 4.761573 2.823869 3.821425 0.000000 4.844521 2.763632 7.799101 10.611782 8.711767 6.885159 3.452437 4.711113 2.172818 3.905845 1.085904 3.391655 2.152213 5.662114 2.573643 9.064298 9.285977 5.346694 4.711571 4.999762 0.000000 2.844026 4.617654 8.008376 10.203140 8.088938 7.200327 3.918957 5.420017 3.405349 3.430687 2.163933 2.163291 1.090586 6.137970 4.931221 9.115343 8.930243 5.885025 5.903887 4.325529 2.482383 0.000000 5.532001 3.808885 2.491297 5.846437 4.355138 2.137145 2.715666 2.220527 3.566166 3.255753 4.609413 4.355618 4.939865 1.100327 5.071723 3.900864 4.502273 3.132329 2.668305 3.291616 5.442633 5.935496 0.000000 6.738253 2.097025 8.076266 11.095571 9.518310 7.018304 4.040580 4.687108 2.737004 5.064065 2.854648 5.105884 4.192931 5.877209 1.093804 9.311735 9.832914 5.198509 4.170955 6.067047 2.384523 4.738415 5.868833 0.000000 7.704038 1.986235 7.448998 10.730016 9.368613 6.518047 4.320045 4.465986 3.259593 5.601460 3.917763 5.988359 5.305642 5.423849 1.098274 8.714639 9.488342 5.115077 3.624224 6.482927 3.670665 6.017779 5.352154 1.806186 0.000000 6.741887 2.096929 7.557658 10.843777 9.202431 6.752730 4.046197 4.700951 2.738999 5.069301 2.853716 5.109170 4.193608 5.501548 1.093783 8.920917 9.514678 5.530087 4.198488 6.072096 2.378384 4.737561 5.164780 1.814424 1.806147 0.000000 8.147655 7.323643 2.123814 2.608925 3.198383 2.463280 5.958507 4.751122 7.208766 6.147365 8.388644 7.489286 8.510014 3.741704 8.701699 1.109775 2.172650 4.547866 5.207630 5.440532 9.339068 9.531038 4.391381 9.348500 8.712849 9.128675 0.000000 8.499591 7.940894 2.000959 2.655065 3.180434 3.189574 6.599681 5.569227 7.782442 6.707233 8.870336 7.937347 8.937398 4.218956 9.262337 1.110001 2.180223 5.683166 6.030585 6.028176 9.795747 9.902537 4.438607 10.033439 9.303990 9.492872 1.817145 0.000000 8.128242 9.645089 4.399360 0.992850 2.373313 4.918442 7.669791 6.979884 9.069000 7.184754 9.910159 8.218162 9.524087 5.995177 11.081203 3.243111 1.992059 6.686240 7.819015 6.155306 10.973475 10.348089 6.460675 11.603961 11.365853 11.392944 3.539352 3.580387 0.000000 0.5442825 0.1934210 0.1458671 -14.04567 -10.04122 -9.97071 -9.96788 -9.95694 -9.95103 -9.93416 -9.91968 -9.91511 -9.91397 -9.91028 -9.90737 -9.17894 -7.00421 -6.99077 -6.99031 -1.04211 -1.01285 -0.99039 -0.95237 -0.82532 -0.81426 -0.77343 -0.72155 -0.68678 -0.68292 -0.64858 -0.62630 -0.57456 -0.55431 -0.53137 -0.51213 -0.48967 -0.47984 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69763 -18.80793 -18.80733 -18.79998 -18.77407 -14.04567 -10.04122 -9.97071 -9.96788 -9.95694 -9.95103 -9.93416 -9.91968 -9.91511 -9.91397 -9.91028 -9.90737 -9.17894 -7.00421 -6.99077 -6.99031 -1.04211 -1.01285 -0.99039 -0.95237 -0.82532 -0.81426 -0.77343 -0.72155 -0.68678 -0.68292 -0.64858 -0.62630 -0.57456 -0.55431 -0.53137 -0.51213 -0.48967 -0.47984 -0.46971 -0.45779 -0.44129 -0.43083 -0.42767 -0.41225 -0.40813 -0.39791 -0.39101 -0.38159 -0.36833 -0.35824 -0.35731 -0.34694 -0.34503 -0.33563 -0.32776 -0.31844 -0.31471 -0.28914 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AuxInfo=1/0/N:15,13,11,8,14,10,16,7,12,9,17,1,6,4,5,2,3/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29ClOOOO1N2C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s3;;s7;s2s7;s7;s9;s1s10;s11s12;s6s8;s2;s3;s4s5s16;s8;s8;s10;s11;s13;s14;s15;s15;s15;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029455 0.000000 6.378295 6.424839 0.000000 6.600185 8.987104 3.678715 0.000000 4.475116 7.048432 2.859386 2.329100 0.000000 5.838868 5.212987 1.488815 4.231908 3.038799 0.000000 4.118950 2.395284 4.600982 6.750784 4.702629 3.443940 0.000000 5.359103 2.793989 3.719352 6.348560 4.628256 2.424173 1.529816 0.000000 4.624793 1.407173 5.953863 8.159322 6.076841 4.792620 1.426548 2.559835 0.000000 2.797667 3.694995 4.507210 6.009419 3.803331 3.575791 1.414289 2.566749 2.444838 0.000000 4.107063 2.489662 6.976140 8.827254 6.633826 5.902617 2.471024 3.866861 1.415268 2.832112 0.000000 1.826638 4.203145 5.787688 6.894818 4.646308 4.958299 2.440634 3.853841 2.798156 1.408702 2.426166 0.000000 2.791041 3.763427 6.909753 8.268518 6.026300 5.976233 2.851733 4.381232 2.449265 2.459536 1.413467 1.404280 0.000000 5.483165 4.138930 2.286996 5.323723 3.709057 1.306084 2.516244 1.507954 3.764252 2.947443 4.924437 4.321014 5.155566 0.000000 6.893524 1.464577 7.866246 10.421375 8.437526 6.674977 3.738238 4.256809 2.458165 4.901976 2.878257 5.101727 4.291413 5.579746 0.000000 6.730695 7.532383 1.450929 2.390506 2.492964 2.361644 5.554201 4.760793 6.965218 5.238029 7.907632 6.438536 7.683100 3.492724 8.993811 0.000000 5.711797 7.696436 2.471435 1.402299 1.244994 2.979986 5.463837 5.058354 6.882682 4.784921 7.600568 5.773628 7.123196 3.974935 9.134040 1.529043 0.000000 5.727401 3.243050 3.974065 6.202755 4.734366 2.506087 2.171397 1.106537 3.105508 3.046062 4.365383 4.306578 4.858293 2.141213 4.645843 4.762089 5.044370 0.000000 6.211165 2.327571 4.357236 7.309340 5.645669 3.186712 2.156501 1.104690 2.643027 3.431424 4.046275 4.581126 4.847188 2.155378 3.700408 5.528157 6.008080 1.777301 0.000000 2.923776 4.573622 3.704833 4.924388 2.708134 2.938634 2.180338 2.781087 3.443410 1.095988 3.928024 2.177795 3.447395 2.654731 5.873997 4.269289 3.704833 3.143985 3.795132 0.000000 4.955932 2.773578 7.999028 9.917851 7.726609 6.908744 3.467443 4.749395 2.190961 3.925552 1.093525 3.412680 2.164893 5.884864 2.565048 8.968810 8.691692 5.216794 4.748448 5.021402 0.000000 2.920546 4.664575 7.885972 9.016682 6.781223 7.009778 3.945403 5.474911 3.443669 3.448552 2.182246 2.175904 1.093704 6.215889 4.950672 8.606138 7.934999 5.929715 5.920911 4.346290 2.496380 0.000000 5.590347 4.421677 2.433051 5.709034 4.006064 2.106114 2.934677 2.261095 4.034111 3.268176 5.088918 4.496344 5.286440 1.101416 5.774087 3.813244 4.323512 3.132050 2.607748 3.028521 6.011669 6.296968 0.000000 6.881180 2.132241 8.472253 10.735035 8.762455 7.198666 4.115537 4.791660 2.786288 5.138185 2.866281 5.158253 4.215099 6.202606 1.107244 9.493351 9.508254 5.001771 4.406524 6.148498 2.356465 4.741100 6.514646 0.000000 7.895926 2.048300 8.194009 10.940872 9.067206 7.003936 4.443076 4.627747 3.333729 5.725971 3.950895 6.082760 5.359434 5.931435 1.099808 9.356961 9.654101 4.943859 3.866694 6.621777 3.658705 6.047581 6.137629 1.804298 0.000000 6.868741 2.133256 8.203316 10.822936 8.729956 7.138788 4.099938 4.785920 2.777330 5.121601 2.862684 5.145748 4.208354 5.951322 1.107397 9.394844 9.497135 5.360119 4.242976 6.130095 2.364367 4.737769 5.953632 1.810163 1.805002 0.000000 7.307789 7.670294 2.121490 2.653093 3.165809 2.530830 5.831531 4.882860 7.216796 5.656436 8.238647 6.911452 8.109341 3.812089 9.130768 1.106246 2.155054 4.646058 5.620011 4.743359 9.279461 9.064907 4.361104 9.578612 9.419739 9.648739 0.000000 7.504714 8.436913 2.054160 2.623993 3.198518 3.302959 6.494372 5.689347 7.891377 6.160013 8.823732 7.318007 8.574551 4.317725 9.888335 1.103283 2.161420 5.771872 6.374554 5.184227 9.880907 9.474091 4.431088 10.446198 10.225341 10.233758 1.799559 0.000000 6.230068 9.266900 4.428566 0.995532 2.419282 4.849088 6.957288 6.757958 8.325724 6.053177 8.849916 6.763882 8.153371 5.844943 10.665344 3.269146 1.973600 6.611376 7.778296 4.979714 9.934023 8.808510 6.229114 10.904061 11.263355 11.041398 3.562084 3.549116 0.000000 0.5456885 0.2205219 0.1608629 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= 193 194 194 194 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7303 LenP2D= 23476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.37D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1240.64809430626 -1240.63877550761 0.009318798649 -1240.83563253179 -0.196857024185 -1240.77632163516 0.059310896634 -1240.92704520711 -0.150723571953 -1240.93292212874 -0.005876921623 -1240.93318418331 -0.000262054578 -1240.93336912501 -0.000184941694 -1240.93337835257 -0.000009227559 -1240.93341806422 -0.000039711654 -1240.93341743763 0.000000626595 -1240.93341826477 -0.000000827147 -1240.93341836604 -0.000000101265 -1240.93341841496 -0.000000048919 -1240.93341841735 -0.000000002390 -1240.93341841738 -0.000000000032 -1240.93341841740 -0.000000000021 -1240.93341842 17 1.237018401130e+03 -5.393921627508e+03 1.679322105412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.19542125e-01 -1.23110565e+00 2.22661662e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000884808 0.047260217 -0.010475663 0.003028126 -0.009593637 0.003157230 0.018883023 -0.004943079 -0.020335177 0.026762270 -0.000763196 0.012736976 -0.059650470 0.027390143 -0.027669192 -0.017737458 0.002904223 0.019105948 -0.007292455 -0.002101020 -0.000164529 0.004545789 -0.011323567 0.014205920 0.010964211 0.004487843 0.003345653 0.003711841 0.003764077 0.000144220 -0.004456726 -0.003969657 -0.001044866 0.001305656 -0.024140717 0.005665846 -0.006555258 0.001318225 -0.002775973 -0.012522718 -0.002651569 0.005679400 0.010825719 -0.006835165 0.005644526 0.002041373 -0.010932960 -0.009198464 0.046445834 -0.018566982 0.021731990 0.004210741 -0.000773534 -0.006460462 -0.001935468 0.007557776 -0.003621310 0.000698583 0.000304948 0.000055483 -0.004247109 -0.002849262 -0.000998698 -0.001568142 0.001662514 -0.000971709 0.006112108 0.000616218 -0.001769131 -0.008689940 -0.000109725 0.002242575 -0.006692757 -0.004959367 -0.001516392 -0.005156396 -0.002191541 -0.007094021 -0.000815714 0.002352629 -0.003330328 0.002403595 0.007535687 0.005671406 -0.003733453 -0.000449522 -0.001961256 0.059650470 0.013274985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1240.95203337121 -1240.95212833159 -0.000094960386 -1240.95212621754 0.000002114054 -1240.95221577578 -0.000089558244 -1240.95221549763 0.000000278151 -1240.95221586166 -0.000000364022 -1240.95221605371 -0.000000192055 -1240.95221606301 -0.000000009304 -1240.95221606398 -0.000000000961 -1240.95221606422 -0.000000000244 -1240.95221606421 0.000000000007 -1240.95221606424 -0.000000000032 -1240.95221606 12 1.236107535536e+03 -5.414729408521e+03 1.690395601097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-1.50550 0.65180 -0.80648 -0.07994 0.66867 0.22077 -0.24061 0.05784 -0.25000 -0.12056 0.00363 -0.09766 -0.09216 -0.00430 -0.01814 0.12099 -0.29677 -0.06042 -0.17462 -0.18011 -0.17336 -0.00606 -0.54809 0.03904 0.17129 -0.19677 -0.01731 0.07541 0.24036 -0.04794 -0.27977 -0.00597 -0.00004 -0.00077 0.00150 -0.00361 -0.00593 -0.01276 -0.00156 -0.00309 -0.00313 -0.07864 -0.00728 0.00565 0.00220 0.00037 0.00044 -0.00563 -0.01167 -0.00063 0.00317 -0.00050 -0.00069 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97455 1.01039 1.08735 0.92726 1.80275 1.78382 1.80101 0.22732 0.22888 0.22800 0.92328 0.68134 0.89531 0.96162 0.61081 0.95310 1.13232 0.85938 0.94297 0.90244 1.09456 1.04758 1.29012 0.28211 0.26167 0.46478 1.13259 0.85910 0.96852 0.92721 1.01201 1.18871 1.14372 0.25364 0.38791 0.37053 1.13237 0.85939 0.95414 0.88646 1.19209 1.00636 1.24579 0.42847 0.21974 0.49287 1.13255 0.85914 0.97921 0.85433 1.05637 1.28573 1.02969 0.24065 0.42758 0.35640 1.16033 0.82972 0.94009 0.81543 0.81579 0.90518 1.01610 0.01791 0.25644 0.22854 1.17437 0.81397 0.75233 0.41268 0.88311 0.89722 0.80612 -0.14717 -0.13925 0.19317 1.17420 0.81419 0.72441 0.67640 0.85115 0.93148 0.92279 0.09256 0.20881 0.16326 1.17444 0.81387 0.77025 0.36425 0.95142 0.76093 0.82248 -0.01412 0.02389 0.18221 1.17435 0.81392 0.74955 0.57823 0.94811 0.89513 0.78134 0.15808 0.03867 0.18822 1.17431 0.81413 0.74738 0.51872 0.92365 0.90027 0.81449 0.14518 0.04010 0.25651 1.17447 0.81399 0.74576 0.65907 0.94459 0.75677 0.84075 -0.01136 -0.02158 0.22156 1.17437 0.81408 0.75118 0.53780 0.91693 0.90572 0.79417 0.04275 0.07787 0.22303 1.17445 0.81403 0.77893 0.47745 0.86591 0.76758 0.93462 0.03688 0.16519 0.18036 1.17435 0.81431 0.74836 0.68754 0.74521 0.92125 0.96780 0.08407 0.19980 0.19216 1.17434 0.81412 0.75154 0.60623 0.87164 0.79292 0.95251 0.13743 0.07369 0.17629 1.17472 0.81403 0.82043 0.21192 0.81764 0.87874 0.71912 0.08359 0.10822 0.15974 0.50530 0.24625 0.50372 0.24209 0.50504 0.18815 0.51496 0.24026 0.51184 0.23522 0.50694 0.23250 0.51147 0.26485 0.51282 0.24097 0.51135 0.26559 0.50424 0.24139 0.50640 0.23412 0.47142 0.14495 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O O N C C C C C C C C C C C H H H H H H H H H H H H -0.064653 -0.277927 -0.243941 -0.417678 -0.221658 0.014482 0.353433 -0.559257 0.150393 -0.325616 -0.334739 -0.124024 -0.237884 -0.195408 -0.534844 -0.350710 0.211853 0.248452 0.254189 0.306816 0.244783 0.252943 0.260555 0.223678 0.246208 0.223058 0.254378 0.259481 0.383633 0.00000 -6.63570263e-01 -8.99231178e-01 3.15802697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6866 -2.2856 0.8027 2.9518 -81.4110 -97.2775 -108.3505 17.5625 1.2139 3.2230 14.2687 -1.5978 -12.6708 17.5625 1.2139 3.2230 -61.4973 -43.9018 42.5036 1.1970 -29.6518 7.7336 -0.8246 -18.6833 25.6103 5.3904 -4697.8353 -2156.0137 -380.6424 -320.2710 -227.5186 -227.1545 239.4949 -231.3852 211.2619 -1044.3215 -950.4696 -473.3567 38.3862 -66.6821 -183.9132 0 -1240.9522161 3.127E-9 4.582E-5 10.6084049,-1.1879553,-9.4204496,13.0573059,0.9024981,2.3962195 C01 [X(C11H12Cl1N1O4)] -0.6635703 -0.8992312 0.3158027 @ -0.000022497 -0.000057332 0.000012665 0.000009895 0.000063847 -0.000018299 0.000099141 0.000003329 -0.000076906 -0.000072335 -0.000039210 -0.000058089 0.000114241 -0.000047410 0.000048031 -0.000133786 -0.000038360 0.000099053 0.000052205 -0.000095366 -0.000002397 -0.000065417 -0.000016796 -0.000008990 -0.000058035 -0.000034358 0.000008957 0.000051137 0.000043054 0.000004551 0.000000700 -0.000048261 0.000010342 -0.000010269 0.000066728 -0.000027441 0.000011765 0.000043257 -0.000009119 0.000117175 0.000137188 -0.000068564 -0.000035330 0.000018272 -0.000008848 -0.000035126 0.000052175 -0.000009019 -0.000091145 0.000053716 -0.000011550 0.000003871 -0.000020647 0.000027428 0.000003604 -0.000005629 0.000057406 -0.000004184 0.000003200 -0.000022934 0.000005500 -0.000011417 0.000004866 0.000011431 0.000001405 -0.000003355 -0.000048120 -0.000027091 0.000009665 0.000012966 -0.000003307 0.000004080 0.000006461 0.000003072 0.000005268 0.000009630 -0.000014279 0.000011603 0.000006972 -0.000000079 0.000005113 0.000022908 -0.000014127 0.000005283 0.000036643 -0.000015573 0.000011200 245.57499999999987 AuxInfo=1/0/N:15,13,11,8,14,10,16,7,12,9,17,1,6,4,5,2,3/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29ClOOOO1N2C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s3;;s7;s2s7;s7;s9;s1s10;s11s12;s6s8;s2;s3;s4s5s16;s8;s8;s10;s11;s13;s14;s15;s15;s15;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000275444 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.57499999999987 0 1 AuxInfo=1/0/N:15,13,11,8,14,10,16,7,12,9,17,1,6,4,5,2,3/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29ClOOOO1N2C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s3;;s7;s2s7;s7;s9;s1s10;s11s12;s6s8;s2;s3;s4s5s16;s8;s8;s10;s11;s13;s14;s15;s15;s15;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4067.inp" -scrdir="/scratch/" chk=000275444-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275444 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000054 0.093018 0.026252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.321070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.2740675044 202 468 202 67 67 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57499999999987 AuxInfo=1/0/N:15,13,11,8,14,10,16,7,12,9,17,1,6,4,5,2,3/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29ClOOOO1N2C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s3;;s7;s2s7;s7;s9;s1s10;s11s12;s6s8;s2;s3;s4s5s16;s8;s8;s10;s11;s13;s14;s15;s15;s15;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029455 0.000000 6.378296 6.424839 0.000000 6.600186 8.987104 3.678716 0.000000 4.475117 7.048432 2.859386 2.329100 0.000000 5.838869 5.212988 1.488814 4.231908 3.038799 0.000000 4.118951 2.395284 4.600982 6.750785 4.702629 3.443941 0.000000 5.359103 2.793989 3.719353 6.348560 4.628256 2.424173 1.529816 0.000000 4.624794 1.407172 5.953863 8.159322 6.076841 4.792621 1.426549 2.559835 0.000000 2.797667 3.694994 4.507210 6.009419 3.803331 3.575791 1.414288 2.566748 2.444839 0.000000 4.107063 2.489661 6.976140 8.827254 6.633826 5.902617 2.471023 3.866860 1.415268 2.832112 0.000000 1.826639 4.203145 5.787688 6.894818 4.646308 4.958299 2.440634 3.853840 2.798156 1.408702 2.426166 0.000000 2.791041 3.763426 6.909753 8.268518 6.026299 5.976233 2.851732 4.381231 2.449264 2.459535 1.413466 1.404280 0.000000 5.483166 4.138930 2.286996 5.323723 3.709057 1.306085 2.516245 1.507954 3.764252 2.947443 4.924436 4.321014 5.155565 0.000000 6.893524 1.464577 7.866247 10.421375 8.437526 6.674978 3.738238 4.256809 2.458165 4.901976 2.878257 5.101726 4.291413 5.579746 0.000000 6.730696 7.532383 1.450929 2.390506 2.492964 2.361643 5.554201 4.760793 6.965218 5.238029 7.907632 6.438535 7.683100 3.492724 8.993811 0.000000 5.711797 7.696435 2.471435 1.402299 1.244993 2.979986 5.463836 5.058354 6.882682 4.784921 7.600568 5.773627 7.123195 3.974936 9.134040 1.529043 0.000000 5.727401 3.243050 3.974065 6.202756 4.734366 2.506088 2.171397 1.106537 3.105508 3.046061 4.365383 4.306578 4.858292 2.141213 4.645843 4.762088 5.044369 0.000000 6.211165 2.327571 4.357236 7.309341 5.645669 3.186713 2.156501 1.104690 2.643027 3.431424 4.046275 4.581126 4.847187 2.155378 3.700408 5.528156 6.008080 1.777302 0.000000 2.923776 4.573622 3.704834 4.924388 2.708134 2.938635 2.180338 2.781087 3.443410 1.095988 3.928023 2.177794 3.447394 2.654732 5.873996 4.269290 3.704833 3.143985 3.795132 0.000000 4.955933 2.773578 7.999029 9.917851 7.726610 6.908744 3.467443 4.749395 2.190961 3.925553 1.093526 3.412680 2.164893 5.884864 2.565047 8.968811 8.691692 5.216795 4.748448 5.021402 0.000000 2.920546 4.664574 7.885972 9.016683 6.781224 7.009779 3.945403 5.474911 3.443669 3.448552 2.182246 2.175905 1.093705 6.215890 4.950672 8.606138 7.934999 5.929715 5.920911 4.346289 2.496380 0.000000 5.590347 4.421677 2.433051 5.709034 4.006064 2.106114 2.934677 2.261095 4.034111 3.268176 5.088918 4.496344 5.286440 1.101416 5.774087 3.813243 4.323512 3.132050 2.607748 3.028521 6.011669 6.296968 0.000000 6.881180 2.132240 8.472252 10.735035 8.762455 7.198666 4.115536 4.791659 2.786287 5.138185 2.866281 5.158253 4.215098 6.202606 1.107243 9.493350 9.508253 5.001771 4.406524 6.148497 2.356465 4.741099 6.514646 0.000000 7.895926 2.048301 8.194009 10.940872 9.067207 7.003937 4.443076 4.627747 3.333729 5.725971 3.950895 6.082761 5.359434 5.931435 1.099808 9.356961 9.654101 4.943860 3.866694 6.621778 3.658705 6.047581 6.137629 1.804298 0.000000 6.868741 2.133256 8.203316 10.822937 8.729955 7.138788 4.099938 4.785919 2.777329 5.121601 2.862684 5.145748 4.208354 5.951322 1.107397 9.394844 9.497135 5.360119 4.242976 6.130095 2.364367 4.737769 5.953632 1.810162 1.805002 0.000000 7.307789 7.670295 2.121490 2.653093 3.165809 2.530829 5.831532 4.882861 7.216797 5.656436 8.238646 6.911452 8.109341 3.812089 9.130769 1.106245 2.155054 4.646058 5.620011 4.743360 9.279462 9.064907 4.361104 9.578612 9.419740 9.648739 0.000000 7.504714 8.436913 2.054160 2.623993 3.198517 3.302958 6.494372 5.689347 7.891377 6.160013 8.823732 7.318007 8.574551 4.317726 9.888335 1.103283 2.161421 5.771872 6.374554 5.184228 9.880907 9.474091 4.431088 10.446197 10.225341 10.233758 1.799559 0.000000 6.230068 9.266899 4.428567 0.995532 2.419282 4.849088 6.957287 6.757958 8.325724 6.053177 8.849915 6.763882 8.153371 5.844943 10.665343 3.269147 1.973600 6.611376 7.778296 4.979714 9.934023 8.808510 6.229114 10.904061 11.263355 11.041397 3.562084 3.549117 0.000000 C11H12ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57499999999987 AuxInfo=1/0/N:15,13,11,8,14,10,16,7,12,9,17,1,6,4,5,2,3/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29ClOOOO1N2C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s3;;s7;s2s7;s7;s9;s1s10;s11s12;s6s8;s2;s3;s4s5s16;s8;s8;s10;s11;s13;s14;s15;s15;s15;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5456884 0.2205219 0.1608629 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= 8515 NPrTT= 43170 LenC2= 7303 LenP2D= 23476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.37D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1240.67947887528 -1240.63019650009 0.049282375185 -1240.83361908271 -0.203422582616 -1240.80686183689 0.026757245820 -1240.93900041569 -0.132138578801 -1240.95078057892 -0.011780163230 -1240.95177948884 -0.000998909923 -1240.95210382929 -0.000324340448 -1240.95211997959 -0.000016150302 -1240.95212188457 -0.000001904977 -1240.95223299456 -0.000111109987 -1240.95223312877 -0.000000134216 -1240.95223316318 -0.000000034412 -1240.95223330130 -0.000000138114 -1240.95223331101 -0.000000009709 -1240.95223331164 -0.000000000633 -1240.95223331173 -0.000000000092 -1240.95223331173 0.000000000003 -1240.95223331174 -0.000000000005 -1240.95223331 19 1.236107403785e+03 -5.414729103364e+03 1.690395398763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388122. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 3.60D+02 8.31D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.33D+02 2.45D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 4.66D-01 8.14D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 3.38D-04 1.61D-03. 71 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 6.59D-08 3.95D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 7.66D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.37D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.113 -12.660 168.811 4.010 2.796 80.989 363.325 -17.433 309.084 15.237 11.849 135.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1587S 2018-04-25T23:45:33.000+02:00 -100.69194 -18.81956 -18.80595 -18.80282 -18.77800 -14.05202 -10.04574 -9.97293 -9.97071 -9.96034 -9.95778 -9.94240 -9.92785 -9.91976 -9.91860 -9.91498 -9.91273 -9.17095 -6.99674 -6.98296 -6.98264 -1.02667 -0.98242 -0.97781 -0.94670 -0.81796 -0.80307 -0.75854 -0.71618 -0.68201 -0.67842 -0.64977 -0.62754 -0.56907 -0.55232 -0.53093 -0.51006 -0.48652 -0.47715 -0.46141 -0.45147 -0.43577 -0.42265 -0.42164 -0.41695 -0.40432 -0.39251 -0.38953 -0.38016 -0.36896 -0.36106 -0.35181 -0.34338 -0.34249 -0.33366 -0.32132 -0.31633 -0.30681 -0.28935 -0.28563 -0.25819 -0.25812 -0.25144 -0.23565 -0.23300 -0.21466 -0.19461 -0.06038 -0.05276 -0.04701 -0.02930 -0.00527 0.00697 0.02912 0.03488 0.08223 0.08539 0.08973 0.10537 0.10646 0.12743 0.13356 0.13984 0.14232 0.14967 0.15515 0.15935 0.16080 0.17440 0.17963 0.18797 0.19298 0.20912 0.21431 0.22035 0.23032 0.25378 0.26580 0.27294 0.27601 0.27994 0.29260 0.29610 0.30248 0.30807 0.31630 0.32452 0.33063 0.33655 0.34772 0.36233 0.36523 0.37546 0.37943 0.38018 0.39331 0.39970 0.40585 0.41635 0.42153 0.43163 0.43991 0.46975 0.47406 0.48613 0.50633 0.50770 0.52434 0.53269 0.53774 0.57396 0.58571 0.60142 0.60417 0.61025 0.62496 0.64484 0.66531 0.67758 0.69433 0.70190 0.71261 0.73465 0.74951 0.75555 0.78611 0.80271 0.81255 0.81970 0.83052 0.84520 0.86372 0.87542 0.90088 0.90591 0.93594 0.94708 0.97378 0.98484 1.01708 1.03378 1.03850 1.04638 1.06595 1.07948 1.09016 1.09868 1.12883 1.16761 1.18101 1.23861 1.26215 1.30442 1.33811 1.36806 1.42503 1.45710 1.54616 1.66300 1.66897 1.77563 5.88678 5.91992 5.92148 8.82288 22.27022 22.33944 22.50361 22.51457 22.52786 22.55732 22.57564 22.64295 22.68169 22.69458 22.78759 31.44264 41.43245 41.48193 41.51316 41.54888 217.72525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O O N C C C C C C C C C C C H H H H H H H H H H H H -0.064657 -0.277878 -0.243931 -0.417677 -0.221681 0.014413 0.353427 -0.559276 0.150104 -0.325598 -0.334712 -0.123975 -0.237854 -0.195281 -0.534851 -0.350638 0.211876 0.248432 0.254191 0.306884 0.244816 0.252954 0.260493 0.223694 0.246225 0.223067 0.254347 0.259455 0.383632 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 Cl O O O O N C C C C C C C C C C C -0.064657 -0.277878 -0.243931 -0.034045 -0.221681 0.014413 0.353427 -0.056653 0.150104 -0.018714 -0.089896 -0.123975 0.015100 0.065211 0.158135 0.163164 0.211876 0.00000 9.11152857e-01 -6.96587282e-01 -1.83428731e-01 2.11112609e+02 -1.26598063e+01 1.68811118e+02 4.01003540e+00 2.79600864e+00 8.09894816e+01 -3.1401 0.0014 0.0021 0.0023 2.3671 4.4213 18.7044 20.2434 45.5357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6630 20.2243 45.5308 52.5308 62.5010 78.7880 129.9393 150.1255 161.6349 181.6445 197.2909 225.6046 239.7967 263.3298 293.9829 317.0426 346.1280 363.6720 383.0417 440.6336 457.8870 489.8886 505.9922 534.5154 547.5854 588.1672 619.2125 626.5361 639.7532 715.8235 747.3356 795.5747 802.2971 831.8127 852.1857 908.9025 922.4598 935.5152 963.6104 988.5612 997.8644 1021.3700 1057.3816 1084.3309 1104.4895 1112.3695 1114.4684 1148.0859 1182.2015 1203.2995 1228.5924 1231.8564 1258.0215 1265.5889 1289.3085 1321.9181 1353.1711 1376.6990 1399.8825 1411.6628 1437.6530 1453.9689 1467.8286 1469.2140 1482.6245 1585.6367 1596.5138 1601.5385 1683.6500 2961.7528 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