Gaussian 09 GINC-KIMIK2025 CBGUSER 000096533 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,5,6,11,12,17,18,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s11;s2s4s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17783.inp" -scrdir="/scratch/" chk=000096533.chk nprocshared=4 mem=7GB #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 000096533 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 27 18 28 17 18 6 7 9 8 10 11 19 12 20 13 21 14 22 15 17 16 18 15 23 16 24 25 26 1.3613 0.9811 1.3612 0.981 1.2354 1.2354 1.447 1.3949 1.3949 1.3949 1.395 1.395 1.087 1.3951 1.087 1.3949 1.0865 1.3946 1.0865 1.3949 1.4544 1.3949 1.4544 1.3949 1.0862 1.3949 1.0863 1.0864 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 6 6 7 5 5 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 2 2 4 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 17 17 17 18 18 18 27 28 7 9 9 8 10 10 11 19 19 12 20 20 13 21 21 14 22 22 15 17 17 16 18 18 15 23 23 16 24 24 13 25 25 14 26 26 3 11 11 4 12 12 111.8325 111.8396 120.0228 119.9741 120.0031 120.0228 119.9776 119.9997 119.9955 121.4618 118.5097 119.9956 121.4594 118.5117 120.0055 122.6221 117.3448 120.0042 122.6142 117.3542 119.9959 120.0377 119.9664 119.9922 120.0345 119.9733 119.9914 120.0035 120.0037 120.0017 120.0031 119.9938 120.0087 122.4392 117.552 120.0068 122.436 117.5571 122.1033 112.4801 125.4166 122.104 112.4761 125.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 27 27 28 28 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 9 9 23 23 10 10 24 24 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 3 11 4 12 8 10 8 10 11 19 11 19 13 21 13 21 12 20 12 20 14 22 14 22 15 17 15 17 16 18 16 18 15 23 15 23 16 24 16 24 13 25 13 25 1 3 1 3 14 26 14 26 2 4 2 4 11 25 11 25 12 26 12 26 -0.0226 -179.9674 -0.02 -179.9648 30.0642 -149.9693 -149.9734 29.9932 179.9711 2.0918 0.0086 -177.8706 -179.9703 1.9932 -0.0079 -178.0444 179.9706 2.0994 0.0041 -177.8671 -179.968 1.9892 -0.0014 -178.0442 -0.0094 -179.9185 177.932 -1.9771 -0.0085 -179.9189 177.925 -1.9855 0.0079 -179.5628 178.1461 -1.4245 0.0031 -179.5617 178.147 -1.4177 0.0094 179.9136 179.9186 -0.1772 179.8489 -0.0938 -0.0603 179.9971 0.0102 179.9126 179.9207 -0.1769 179.8498 -0.0928 -0.0607 179.9967 -0.0086 -179.9175 179.562 -0.3468 -0.0075 -179.9146 179.5573 -0.3498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 8256 NPrTT= 43186 LenC2= 7222 LenP2D= 24028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01177 0.01369 0.01379 0.01629 0.01912 0.01912 0.01941 0.01942 0.02151 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02181 0.02203 0.02204 0.05995 0.13121 0.15795 0.15992 0.15995 0.15997 0.15999 0.16000 0.16000 0.16004 0.16322 0.21861 0.22000 0.22912 0.23159 0.23468 0.23490 0.24079 0.24923 0.24999 0.25000 0.25000 0.25000 0.25004 0.29407 0.34528 0.35161 0.35192 0.35216 0.35223 0.35240 0.35252 0.35267 0.36076 0.37675 0.38795 0.42276 0.42291 0.42512 0.42572 0.43470 0.46047 0.46465 0.46470 0.46477 0.46480 0.46494 0.46542 0.50092 0.51179 0.52001 0.52691 0.83903 0.88866 RFO step: Lambda=-6.99138584D-07. 1 2 3 0.00175083 0.00000120 0.00000000 0.00000232 0.00000215 0.00000215 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.65505 1.87986 2.65505 1.87986 2.37084 2.37084 2.81978 2.67762 2.69025 2.67762 2.69025 2.67605 2.06994 2.67605 2.06994 2.66677 2.07083 2.66678 2.07083 2.68005 2.81290 2.68005 2.81291 2.66447 2.06935 2.66447 2.06935 2.06560 2.06560 1.89514 1.89514 2.11215 2.10972 2.06131 2.11215 2.10972 2.06131 2.10905 2.11262 2.06125 2.10905 2.11262 2.06125 2.11440 2.08546 2.08288 2.11440 2.08546 2.08288 2.10163 2.05693 2.12459 2.10163 2.05693 2.12458 2.10092 2.08894 2.09327 2.10091 2.08894 2.09327 2.07906 2.08490 2.11923 2.07906 2.08490 2.11923 2.12026 1.96488 2.19804 2.12026 1.96488 2.19804 -0.00240 3.13924 -0.00241 3.13925 0.58247 -2.55714 -2.55714 0.58643 -3.14112 0.02576 -0.00145 -3.11776 -3.14046 0.03325 0.00306 -3.10642 -3.14112 0.02576 -0.00145 -3.11776 -3.14046 0.03325 0.00306 -3.10642 -0.00089 -3.13375 3.11614 -0.01672 -0.00089 -3.13375 3.11614 -0.01672 -0.00232 -3.13237 3.10720 -0.02284 -0.00232 -3.13237 3.10720 -0.02284 0.00167 3.14150 3.13419 -0.00916 -3.13579 0.00586 0.01465 -3.12689 0.00167 3.14150 3.13419 -0.00916 -3.13580 0.00586 0.01464 -3.12688 -0.00009 -3.13988 3.12993 -0.00986 -0.00009 -3.13988 3.12993 -0.00986 0.00010 -0.00011 0.00010 -0.00011 -0.00014 -0.00014 0.00008 0.00004 -0.00006 0.00004 -0.00006 0.00005 0.00003 0.00005 0.00003 0.00015 0.00002 0.00015 0.00002 0.00005 -0.00002 0.00005 -0.00002 0.00010 0.00000 0.00010 0.00000 0.00001 0.00001 0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00001 -0.00006 0.00008 -0.00002 -0.00006 0.00008 -0.00002 -0.00011 0.00006 0.00005 -0.00011 0.00006 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00010 -0.00016 0.00006 0.00010 -0.00016 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00012 -0.00034 0.00012 -0.00034 -0.00027 -0.00027 0.00010 0.00006 -0.00005 0.00006 -0.00005 0.00009 -0.00009 0.00009 -0.00009 0.00019 -0.00010 0.00019 -0.00010 0.00000 -0.00036 0.00000 -0.00036 0.00008 -0.00006 0.00008 -0.00006 -0.00005 -0.00005 -0.00014 -0.00014 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00016 -0.00020 0.00004 0.00016 -0.00020 0.00004 -0.00003 0.00036 -0.00033 -0.00003 0.00036 -0.00033 -0.00022 0.00032 -0.00011 -0.00022 0.00032 -0.00010 -0.00007 0.00012 -0.00005 -0.00007 0.00012 -0.00005 0.00017 0.00049 -0.00066 0.00017 0.00049 -0.00066 0.00025 -0.00013 -0.00009 0.00025 -0.00013 -0.00009 0.00020 0.00001 0.00019 0.00002 0.00137 0.00148 0.00148 0.00160 0.00020 0.00013 0.00009 0.00002 -0.00002 -0.00016 0.00009 -0.00005 0.00020 0.00013 0.00009 0.00002 -0.00002 -0.00016 0.00009 -0.00005 -0.00015 -0.00023 -0.00008 -0.00017 -0.00015 -0.00023 -0.00009 -0.00017 -0.00022 -0.00011 -0.00006 0.00005 -0.00022 -0.00010 -0.00006 0.00005 0.00003 0.00006 0.00011 0.00014 0.00035 0.00015 0.00027 0.00007 0.00003 0.00006 0.00011 0.00014 0.00035 0.00015 0.00027 0.00007 0.00016 0.00012 0.00004 0.00001 0.00016 0.00012 0.00004 0.00001 0.00022 0.00006 0.00022 0.00006 -0.00001 -0.00001 0.00002 -0.00002 -0.00017 -0.00002 -0.00017 0.00001 0.00018 0.00001 0.00018 0.00017 0.00017 0.00017 0.00017 0.00011 0.00020 0.00011 0.00020 0.00017 0.00003 0.00017 0.00003 0.00008 0.00008 0.00044 0.00044 -0.00008 -0.00023 0.00031 -0.00009 -0.00023 0.00031 0.00010 -0.00033 0.00023 0.00011 -0.00033 0.00023 -0.00032 0.00018 0.00015 -0.00032 0.00018 0.00015 -0.00034 0.00002 0.00033 -0.00034 0.00002 0.00033 0.00003 0.00003 -0.00006 0.00003 0.00004 -0.00006 0.00022 0.00031 -0.00053 0.00022 0.00031 -0.00053 -0.00019 0.00009 0.00009 -0.00019 0.00009 0.00009 -0.00008 0.00003 -0.00004 -0.00001 0.00121 0.00095 0.00095 0.00070 -0.00008 -0.00012 0.00018 0.00013 -0.00004 -0.00029 -0.00029 -0.00055 -0.00008 -0.00012 0.00017 0.00013 -0.00004 -0.00029 -0.00029 -0.00055 0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00001 0.00005 0.00003 0.00022 -0.00007 0.00047 0.00018 0.00022 -0.00007 0.00047 0.00018 -0.00009 -0.00004 -0.00007 -0.00001 0.00029 0.00041 0.00027 0.00039 -0.00010 -0.00004 -0.00008 -0.00001 0.00033 0.00036 0.00031 0.00034 -0.00002 -0.00008 0.00027 0.00021 -0.00002 -0.00008 0.00027 0.00021 0.00033 -0.00028 0.00034 -0.00028 -0.00028 -0.00028 0.00012 0.00004 -0.00022 0.00004 -0.00022 0.00009 0.00010 0.00009 0.00010 0.00036 0.00008 0.00036 0.00008 0.00011 -0.00017 0.00011 -0.00017 0.00025 -0.00003 0.00025 -0.00003 0.00003 0.00003 0.00030 0.00030 -0.00010 -0.00020 0.00029 -0.00010 -0.00020 0.00029 0.00027 -0.00054 0.00027 0.00027 -0.00054 0.00027 -0.00034 0.00054 -0.00018 -0.00034 0.00053 -0.00018 -0.00056 0.00034 0.00022 -0.00056 0.00034 0.00022 -0.00004 0.00015 -0.00011 -0.00004 0.00015 -0.00011 0.00039 0.00080 -0.00119 0.00039 0.00080 -0.00118 0.00005 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00012 0.00004 0.00015 0.00000 0.00258 0.00244 0.00244 0.00229 0.00013 0.00001 0.00027 0.00015 -0.00006 -0.00046 -0.00020 -0.00060 0.00013 0.00001 0.00026 0.00015 -0.00006 -0.00046 -0.00020 -0.00060 -0.00014 -0.00024 -0.00004 -0.00014 -0.00013 -0.00024 -0.00004 -0.00014 0.00000 -0.00018 0.00041 0.00023 0.00000 -0.00018 0.00041 0.00023 -0.00007 0.00002 0.00004 0.00013 0.00064 0.00056 0.00054 0.00045 -0.00007 0.00002 0.00004 0.00013 0.00068 0.00052 0.00058 0.00042 0.00014 0.00004 0.00031 0.00022 0.00014 0.00004 0.00032 0.00022 2.65539 1.87957 2.65539 1.87957 2.37056 2.37056 2.81990 2.67766 2.69003 2.67766 2.69003 2.67614 2.07003 2.67614 2.07003 2.66714 2.07091 2.66714 2.07091 2.68015 2.81274 2.68015 2.81274 2.66472 2.06933 2.66472 2.06933 2.06563 2.06563 1.89544 1.89545 2.11206 2.10953 2.06160 2.11206 2.10953 2.06160 2.10932 2.11209 2.06152 2.10932 2.11209 2.06152 2.11406 2.08600 2.08270 2.11406 2.08600 2.08270 2.10107 2.05727 2.12481 2.10107 2.05727 2.12481 2.10087 2.08909 2.09316 2.10087 2.08909 2.09316 2.07945 2.08570 2.11804 2.07945 2.08570 2.11804 2.12031 1.96484 2.19804 2.12031 1.96484 2.19804 -0.00229 3.13928 -0.00226 3.13925 0.58505 -2.55470 -2.55470 0.58873 -3.14099 0.02577 -0.00119 -3.11761 -3.14052 0.03279 0.00286 -3.10702 -3.14099 0.02577 -0.00119 -3.11761 -3.14052 0.03279 0.00286 -3.10702 -0.00102 -3.13399 3.11611 -0.01686 -0.00102 -3.13399 3.11611 -0.01686 -0.00232 -3.13255 3.10761 -0.02261 -0.00232 -3.13255 3.10761 -0.02261 0.00160 3.14152 3.13423 -0.00903 -3.13515 0.00642 0.01519 -3.12643 0.00160 3.14152 3.13423 -0.00903 -3.13512 0.00638 0.01522 -3.12646 0.00005 -3.13984 3.13025 -0.00964 0.00005 -3.13984 3.13025 -0.00964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000051 0.007065 0.001751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.269460e-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 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 27 18 28 17 18 6 7 9 8 10 11 19 12 20 13 21 14 22 15 17 16 18 15 23 16 24 25 26 1.405 0.9948 1.405 0.9948 1.2546 1.2546 1.4922 1.4169 1.4236 1.4169 1.4236 1.4161 1.0954 1.4161 1.0954 1.4112 1.0958 1.4112 1.0958 1.4182 1.4885 1.4182 1.4885 1.41 1.0951 1.41 1.0951 1.0931 1.0931 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 17 18 6 6 7 5 5 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 2 2 4 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 17 17 17 18 18 18 27 28 7 9 9 8 10 10 11 19 19 12 20 20 13 21 21 14 22 22 15 17 17 16 18 18 15 23 23 16 24 24 13 25 25 14 26 26 3 11 11 4 12 12 108.5837 108.5837 121.0174 120.8783 118.1042 121.0175 120.8781 118.1043 120.8396 121.0443 118.1008 120.8395 121.0444 118.1008 121.1463 119.488 119.3405 121.1464 119.4882 119.3402 120.4147 117.8534 121.7299 120.4148 117.8535 121.7297 120.3736 119.6875 119.9356 120.3735 119.6874 119.9357 119.1213 119.4559 121.4228 119.1213 119.456 121.4226 121.4821 112.5794 125.9384 121.4822 112.5795 125.9383 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 27 27 28 28 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 9 9 23 23 10 10 24 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 17 17 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 3 11 4 12 8 10 8 10 11 19 11 19 13 21 13 21 12 20 12 20 14 22 14 22 15 17 15 17 16 18 16 18 15 23 15 23 16 24 16 24 13 25 13 25 1 3 1 3 14 26 14 26 2 4 2 4 11 25 11 25 12 26 12 -0.1377 179.8653 -0.1382 179.8657 33.3732 -146.5133 -146.5133 33.6002 -179.9729 1.4761 -0.0834 -178.6344 -179.935 1.905 0.1753 -177.9847 -179.9729 1.476 -0.0833 -178.6345 -179.935 1.905 0.1753 -177.9847 -0.0509 -179.5509 178.5418 -0.9582 -0.0509 -179.5509 178.5419 -0.9581 -0.133 -179.4715 178.0297 -1.3088 -0.1329 -179.4715 178.0297 -1.3089 0.0959 179.9949 179.5761 -0.5248 -179.6674 0.3357 0.8395 -179.1573 0.0959 179.9949 179.5761 -0.5249 -179.668 0.336 0.839 -179.157 -0.005 -179.902 179.3319 -0.565 -0.005 -179.9019 179.3319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,5,6,11,12,17,18,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s11;s2s4s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.861703 0.000000 2.273111 8.171013 0.000000 8.171111 2.273031 6.345125 0.000000 4.756354 6.065141 4.268198 5.195469 0.000000 6.065234 4.756265 5.195469 4.268198 1.446975 0.000000 3.636571 6.465406 2.875656 5.165159 1.394884 2.461542 0.000000 6.465505 3.636476 5.165159 2.875656 2.461542 1.394884 2.911029 0.000000 4.927471 7.165046 5.061686 6.456201 1.394911 2.460963 2.416071 3.677167 0.000000 7.165227 4.927338 6.456268 5.061673 2.461070 1.394986 3.677252 2.416094 2.908919 0.000000 2.341504 7.833903 2.392523 6.407415 2.416014 3.739991 1.394953 4.283888 2.789786 4.836633 0.000000 7.834101 2.341325 6.407507 2.392512 3.740086 2.416102 4.283988 1.395052 4.836624 2.789803 5.667647 0.000000 4.066873 8.420568 4.803834 7.487240 2.416074 3.739600 2.789962 4.837270 1.394853 4.281613 2.416171 6.096092 0.000000 8.420528 4.066790 7.487100 4.803744 3.739476 2.415941 4.837135 2.789831 4.281394 1.394644 6.095870 2.416079 5.664925 0.000000 2.672160 8.713251 3.623249 7.466188 2.789686 4.236661 2.416074 5.080680 2.415878 5.079050 1.394948 6.444057 1.394884 6.442422 0.000000 8.713348 2.672107 7.466188 3.623249 4.236661 2.789686 5.080680 2.416074 5.078938 2.415795 6.443959 1.394900 6.442537 1.394852 7.026345 0.000000 1.361322 8.531797 1.235418 6.849783 3.747147 4.929520 2.468277 5.201171 4.244205 6.111702 1.454420 6.546595 3.746663 7.290689 2.467386 7.477124 0.000000 8.531897 1.361224 6.849783 1.235418 4.929520 3.747147 5.201171 2.468277 6.111617 4.244170 6.546497 1.454368 7.290825 3.746590 7.477124 2.467386 7.205275 0.000000 3.993412 5.920013 2.563598 4.442930 2.170282 2.706172 1.087031 2.656970 3.410559 4.002572 2.138940 3.936146 3.876341 4.944898 3.390688 4.918208 2.659528 4.626185 0.000000 5.920124 3.993326 4.442986 2.563648 2.706110 2.170212 2.656961 1.086977 4.002434 3.410533 3.936039 2.139007 4.944971 3.876156 4.918168 3.390652 4.626208 2.659547 2.161288 0.000000 5.972526 7.230312 6.137206 6.828036 2.181786 2.724887 3.417358 4.021317 1.086461 2.674734 3.875095 4.964553 2.125616 3.953166 3.381659 4.936930 5.329393 6.319621 4.335724 4.551487 0.000000 7.230400 5.972471 6.828037 6.137227 2.724915 2.181814 4.021330 3.417383 2.674650 1.086510 4.964492 3.875164 3.953267 2.125573 4.936951 3.381668 6.319628 5.329411 4.551587 4.335682 2.190401 0.000000 4.694694 9.296794 5.749055 8.466472 3.400383 4.613043 3.876125 5.780239 2.154211 4.942014 3.400469 6.977583 1.086180 6.300361 2.154240 7.199014 4.619604 8.216518 4.962497 5.951336 2.437298 4.432040 0.000000 9.296845 4.694589 8.466410 5.748985 4.613019 3.400347 5.780196 3.876069 4.941901 2.154080 6.977462 3.400388 6.300452 1.086255 7.199003 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0.39344 0.40595 0.40841 0.41444 0.41644 0.42282 0.43835 0.45030 0.45929 0.46952 0.47115 0.47795 0.48750 0.49079 0.51183 0.52776 0.54656 0.55163 0.56525 0.59956 0.60326 0.61639 0.62742 0.64069 0.64391 0.65708 0.65814 0.66076 0.66795 0.66918 0.67217 0.71571 0.73683 0.76274 0.79319 0.80284 0.80441 0.82325 0.82383 0.83644 0.83696 0.85096 0.85562 0.92370 0.93015 0.95178 0.95375 0.96255 0.96659 1.00533 1.02478 1.05432 1.06629 1.08555 1.09237 1.12477 1.13048 1.17327 1.19419 1.23625 1.29870 1.30029 1.31854 1.34053 1.46643 1.48397 1.57454 1.59188 1.72357 1.72491 22.23614 22.41874 22.47654 22.49929 22.54553 22.58508 22.59466 22.62862 22.65850 22.71407 22.72336 22.74006 22.78780 22.82261 41.45982 41.46523 41.54929 41.54981 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85946 0.94875 0.87235 1.03636 1.18007 1.26511 0.23842 0.38923 0.50643 1.13227 0.85946 0.94875 0.87230 1.03638 1.18012 1.26511 0.23837 0.38925 0.50641 1.13249 0.85920 0.97271 0.85309 1.27029 1.09903 1.02286 0.43098 0.24300 0.35917 1.13249 0.85920 0.97270 0.85309 1.27031 1.09902 1.02286 0.43098 0.24301 0.35917 1.17427 0.81376 0.75797 0.39344 0.92941 0.92738 0.79142 -0.11861 -0.23478 0.17161 1.17427 0.81376 0.75797 0.39352 0.92940 0.92736 0.79140 -0.11858 -0.23479 0.17160 1.17432 0.81381 0.74976 0.60148 0.93156 0.94166 0.76555 0.13759 0.20139 0.20694 1.17432 0.81381 0.74976 0.60148 0.93153 0.94165 0.76555 0.13770 0.20138 0.20697 1.17435 0.81394 0.75457 0.54745 0.93831 0.92831 0.76674 0.10119 0.16474 0.21317 1.17435 0.81394 0.75457 0.54737 0.93836 0.92828 0.76677 0.10114 0.16477 0.21315 1.17426 0.81386 0.75687 0.40564 0.93626 0.90270 0.81494 -0.14352 -0.08825 0.19943 1.17426 0.81386 0.75688 0.40564 0.93624 0.90272 0.81493 -0.14347 -0.08825 0.19942 1.17437 0.81406 0.75425 0.52131 0.92898 0.93142 0.76801 -0.00380 0.10923 0.23449 1.17437 0.81406 0.75424 0.52125 0.92905 0.93141 0.76805 -0.00391 0.10920 0.23446 1.17436 0.81396 0.75508 0.55813 0.96574 0.91073 0.75075 0.18414 0.02618 0.19945 1.17436 0.81396 0.75509 0.55807 0.96578 0.91075 0.75077 0.18419 0.02621 0.19944 1.17453 0.81380 0.80679 0.18898 0.81649 0.92099 0.75104 0.10631 0.14945 0.16864 1.17453 0.81380 0.80679 0.18889 0.81651 0.92102 0.75107 0.10633 0.14945 0.16864 0.51396 0.19736 0.51399 0.19732 0.52043 0.23137 0.52041 0.23141 0.52014 0.24258 0.52011 0.24265 0.51513 0.20322 0.51518 0.20313 0.47607 0.13570 0.47608 0.13568 0.0006 -3.8256 0.0000 3.8256 -75.7374 -100.8967 -106.0225 0.0005 -2.9162 -0.0002 18.4815 -6.6778 -11.8036 0.0005 -2.9162 -0.0002 0.0364 -57.2596 0.0011 -0.0066 60.3115 0.0013 0.0027 3.4748 0.0007 5.0101 -4381.9869 -1634.0565 -204.6886 0.0288 57.9801 -0.0018 -0.0088 23.8043 -0.0026 -941.1611 -993.3231 -312.4674 -0.0042 -56.9956 -0.0021 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 0 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,5,6,11,12,17,18,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s11;s2s4s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.075092 0.000000 2.321443 8.309414 0.000000 8.309414 2.321442 6.449658 0.000000 4.871230 6.214668 4.312631 5.260711 0.000000 6.214668 4.871229 5.260708 4.312632 1.492162 0.000000 3.705819 6.645270 2.896147 5.276552 1.416936 2.532440 0.000000 6.645267 3.705819 5.276548 2.896147 2.532440 1.416937 3.033694 0.000000 5.039321 7.341811 5.117970 6.530186 1.423620 2.536466 2.436163 3.763265 0.000000 7.341810 5.039321 6.530182 5.117969 2.536463 1.423618 3.763262 2.436163 3.036688 0.000000 2.407433 8.030274 2.445780 6.531125 2.463798 3.834310 1.416104 4.423578 2.813800 4.950949 0.000000 8.030271 2.407434 6.531120 2.445780 3.834309 2.463796 4.423577 1.416103 4.950950 2.813799 5.826098 0.000000 4.185309 8.613505 4.881958 7.579448 2.469086 3.835983 2.821328 4.951688 1.411196 4.421466 2.438377 6.234232 0.000000 8.613506 4.185308 7.579446 4.881957 3.835983 2.469086 4.951688 2.821330 4.421468 1.411197 6.234233 2.438377 5.818938 0.000000 2.775409 8.926557 3.709768 7.590605 2.860466 4.352614 2.459709 5.228769 2.447793 5.225033 1.418220 6.612856 1.409976 6.607197 0.000000 8.926556 2.775409 7.590602 3.709767 4.352613 2.860465 5.228768 2.459709 5.225033 2.447792 6.612856 1.418220 6.607196 1.409975 7.213016 0.000000 1.404994 8.700100 1.254595 6.958349 3.803701 5.018709 2.488118 5.331431 4.301605 6.219596 1.488525 6.692497 3.817721 7.418080 2.539198 7.632216 0.000000 8.700099 1.404993 6.958347 1.254595 5.018711 3.803702 5.331433 2.488119 6.219599 4.301605 6.692501 1.488526 7.418082 3.817721 7.632219 2.539197 7.332211 0.000000 4.032650 6.105467 2.544918 4.580608 2.192790 2.771843 1.095364 2.791786 3.442310 4.076983 2.160192 4.088085 3.915980 5.054027 3.437278 5.069493 2.650756 4.772224 0.000000 6.105464 4.032650 4.580604 2.544918 2.771845 2.192791 2.791788 1.095364 4.076988 3.442310 4.088088 2.160191 5.054029 3.915981 5.069496 3.437278 4.772223 2.650757 2.323777 0.000000 6.105683 7.357980 6.194357 6.850025 2.182521 2.748579 3.431426 4.047084 1.095838 2.766969 3.909242 5.018877 2.169756 4.055152 3.434587 5.030014 5.397101 6.374375 4.356381 4.568394 0.000000 7.357983 6.105682 6.850025 6.194357 2.748578 2.182522 4.047084 3.431427 2.766971 1.095838 5.018878 3.909241 4.055153 2.169755 5.030016 3.434585 6.374375 5.397101 4.568392 4.356382 2.288008 0.000000 4.832922 9.486282 5.846027 8.550764 3.455866 4.708148 3.916303 5.888696 2.172862 5.085058 3.433860 7.109168 1.095053 6.455597 2.174434 7.359346 4.708995 8.337962 5.011028 6.054177 2.490599 4.549784 0.000000 9.486282 4.832923 8.550761 5.846027 4.708146 3.455865 5.888694 3.916305 5.085057 2.172862 7.109167 3.433861 6.455595 1.095053 7.359345 2.174435 8.337959 4.708995 6.054173 5.011029 4.549781 2.490595 6.969313 0.000000 2.408471 9.980446 4.010415 8.558661 3.953391 5.445553 3.444556 6.293960 3.446452 6.295867 2.175036 7.687611 2.188569 7.686154 1.093067 8.305991 2.756569 8.666955 4.326905 6.068623 4.346782 6.039730 2.526374 8.413192 0.000000 9.980444 2.408471 8.558658 4.010414 5.445552 3.953389 6.293959 3.444556 6.295867 3.446451 7.687611 2.175038 7.686152 2.188567 8.305991 1.093067 8.666952 2.756568 6.068621 4.326906 6.039728 4.346779 8.413193 2.526374 9.398942 0.000000 0.994778 10.550640 2.380603 8.683004 5.700987 6.971630 4.439294 7.273054 5.982909 8.143715 3.260437 8.624186 5.175491 9.368314 3.766328 9.591973 1.963271 9.174664 4.570979 6.645354 7.060382 8.217326 5.824372 10.267866 3.371991 10.620472 0.000000 10.550641 0.994778 8.683006 2.380602 6.971631 5.700986 7.273058 4.439295 8.143716 5.982909 8.624189 3.260438 9.368313 5.175491 9.591975 3.766328 9.174666 1.963269 6.645358 4.570979 8.217323 7.060381 10.267866 5.824373 10.620474 3.371992 10.958335 0.000000 0.7489333 0.2067154 0.1669910 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= 194 195 195 195 196 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7175 LenP2D= 23777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.70D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 195 195 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -839.023268867260 -838.960469355351 0.062799511908 -839.215001395893 -0.254532040542 -839.247445369072 -0.032443973179 -839.356438276123 -0.108992907050 -839.361578637918 -0.005140361796 -839.362268352494 -0.000689714575 -839.362405498442 -0.000137145948 -839.362410002888 -0.000004504446 -839.362362815662 0.000047187226 -839.362362202805 0.000000612858 -839.362363037222 -0.000000834417 -839.362363042602 -0.000000005380 -839.362363058203 -0.000000015601 -839.362363059525 -0.000000001322 -839.362363059552 -0.000000000027 -839.362363059564 -0.000000000012 -839.362363060 17 8.366492281873e+02 -4.317339090321e+03 1.463486716539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19618317e-04 -1.50511607e+00 5.76646051e-07 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.027525190 -0.012462600 0.006155121 0.027593622 -0.012491253 -0.006169088 0.012698379 0.029350668 -0.009273987 -0.012710355 0.029356513 0.009277230 0.001850573 0.002100894 -0.000952389 -0.001809010 0.002092059 0.000934483 -0.001924889 0.008732829 -0.003284795 0.001993558 0.008685150 0.003276516 -0.010578219 -0.013791128 0.005405846 0.010359350 -0.013764162 -0.005366743 -0.002675737 -0.004233131 0.002259082 0.002541314 -0.004232772 -0.002247457 -0.002616856 -0.005797606 0.001354425 0.002802875 -0.005903934 -0.001411711 -0.013931930 -0.015714843 0.005717570 0.013892714 -0.015673360 -0.005703400 0.006257787 -0.000930501 -0.000860318 -0.006285945 -0.000910176 0.000869952 0.001848095 0.004200227 -0.001319036 -0.001859190 0.004235778 0.001325528 0.007096763 -0.002396679 0.000303135 -0.007070552 -0.002372097 -0.000300837 -0.003000677 -0.004875075 0.001820976 0.002974596 -0.004837841 -0.001805151 -0.004549438 0.006163277 -0.001181030 0.004616284 0.006150940 0.001171564 -0.003112492 0.009647402 -0.002194929 0.003124568 0.009671422 0.002199443 0.029356513 0.008943414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.377864334072 -839.378094764246 -0.000230430174 -839.378081082980 0.000013681266 -839.378097633401 -0.000016550421 -839.378113259642 -0.000015626241 -839.378112818042 0.000000441600 -839.378113453842 -0.000000635800 -839.378113453865 -0.000000000023 -839.378113486830 -0.000000032964 -839.378113487771 -0.000000000941 -839.378113487804 -0.000000000033 -839.378113487846 -0.000000000042 -839.378113488 12 8.353976662986e+02 -4.270929772095e+03 1.440994118515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.814251 -18.814251 -18.768796 -18.768796 -10.042188 -10.042179 -9.938599 -9.938590 -9.937589 -9.937455 -9.928142 -9.928131 -9.926115 -9.926107 -9.925388 -9.925384 -9.925233 -9.925223 -1.019222 -1.019221 -0.938324 -0.938313 -0.811654 -0.793623 -0.733745 -0.707861 -0.707758 -0.676011 -0.619754 -0.607511 -0.587457 -0.552288 -0.548404 -0.529794 -0.500585 -0.464584 -0.456398 -0.441510 -0.433847 -0.415193 -0.413075 -0.408604 -0.404870 -0.403005 -0.401186 -0.393591 -0.393208 -0.351539 -0.351227 -0.350586 -0.338915 -0.334132 -0.331302 -0.315758 -0.315025 -0.280083 -0.279912 -0.269215 -0.247625 -0.246439 -0.238138 -0.238064 -0.223440 -0.100153 -0.094338 -0.075535 -0.036596 -0.013901 0.010300 0.035449 0.036349 0.084979 0.086701 0.091787 0.103279 0.111664 0.128607 0.131519 0.139392 0.139861 0.147039 0.167739 0.176532 0.181032 0.181173 0.187597 0.192060 0.210538 0.217055 0.236653 0.240785 0.243896 0.252226 0.257903 0.264099 0.268353 0.281808 0.286215 0.292616 0.295525 0.313192 0.314093 0.328447 0.339761 0.344424 0.350120 0.357717 0.360580 0.364660 0.371902 0.380928 0.382294 0.385614 0.392306 0.393906 0.400768 0.406724 0.416663 0.428021 0.434462 0.447786 0.455988 0.456852 0.465047 0.473183 0.475340 0.508819 0.516892 0.530863 0.531971 0.544281 0.586673 0.590509 0.602619 0.612846 0.617298 0.623716 0.636115 0.642984 0.643328 0.655113 0.657987 0.662155 0.691989 0.715734 0.757887 0.778219 0.791273 0.793031 0.809274 0.819073 0.829394 0.829395 0.838844 0.848572 0.908721 0.916824 0.941928 0.948750 0.954935 0.967650 1.002827 1.020967 1.037610 1.051009 1.075163 1.084852 1.116727 1.129546 1.162176 1.179675 1.217175 1.271182 1.289908 1.321225 1.321794 1.461979 1.462342 1.570449 1.580148 1.716803 1.717445 22.231265 22.404780 22.464415 22.486281 22.539273 22.574609 22.578127 22.614617 22.641084 22.693329 22.697338 22.710895 22.759221 22.781461 41.454406 41.457720 41.539072 41.539490 29.116217 29.116221 29.117134 29.117149 15.956004 15.957092 15.953163 15.954103 15.954971 15.952854 15.953763 15.954972 15.953926 15.954746 15.955155 15.955571 15.952479 15.953646 2.506336 2.506333 2.848855 2.848573 1.498740 1.519409 1.616573 1.612972 1.666519 1.669675 1.659807 1.789317 1.539766 1.644710 1.489715 1.797015 1.301276 1.243586 1.496608 1.736536 1.503339 1.958525 1.847027 1.851008 1.556668 1.503608 1.614515 1.306874 1.390033 1.153268 1.846968 1.989660 1.574815 1.696245 1.296627 1.521320 1.581527 2.351154 2.348480 1.197756 1.297164 1.316572 2.463215 2.458877 1.252101 1.723257 1.835026 1.445707 1.524761 1.907315 1.980324 1.583041 1.577992 1.807999 1.264863 1.331880 1.634328 1.407454 1.327659 1.396077 1.518899 1.946477 2.489512 1.753446 1.859242 1.277354 1.607328 1.243887 1.182829 1.296977 1.744779 1.190442 1.802064 1.366420 1.419659 1.536900 1.506761 1.546804 1.444761 1.645421 1.362755 1.372978 1.576694 1.716476 1.490777 1.620868 2.027062 1.792092 1.570642 1.467716 1.965517 2.101419 1.605429 1.575199 1.935860 2.309046 1.951600 2.262873 1.849725 1.551036 1.927032 2.201108 1.885155 1.862995 2.260818 2.147588 2.283401 1.857109 1.727418 1.810341 2.259744 2.244961 2.019563 2.753148 2.602414 2.881850 2.164057 2.538165 3.578403 2.212027 2.420598 2.360616 2.629551 2.514933 2.032452 2.854154 2.692424 2.347735 2.498451 2.622736 2.593772 2.332661 2.538632 2.797886 3.099613 2.856457 2.367023 2.807310 2.911231 2.928855 2.983429 2.951310 2.928203 3.031795 2.941231 2.792532 2.967374 2.929480 2.881305 3.051656 2.946336 2.643474 2.583058 3.145894 2.714865 2.778590 2.752802 2.749336 2.934363 2.930459 4.831413 4.830166 5.186671 5.185820 57.412383 57.408197 57.407020 57.403201 57.411212 57.403980 57.401627 57.402096 57.397202 57.397469 57.399882 57.394646 57.384921 57.379390 105.853987 105.853468 105.841345 105.841350 8.353976662986D+02 PT1220.600S 2017-06-21T14:00:20.000+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 C C C C C C C C C C C C C C H H H H H H H H H H -0.428462 -0.428429 -0.242816 -0.242829 0.394128 0.394081 -0.524058 -0.524163 -0.402764 -0.402690 0.227808 0.227769 -0.232314 -0.232175 -0.338521 -0.338616 0.102981 0.102992 0.288681 0.288693 0.248197 0.248180 0.237284 0.237238 0.281643 0.281696 0.388230 0.388235 0.00000 -10.04218 -9.93860 -9.93859 -9.93759 -9.93746 -9.92814 -9.92813 -9.92611 -9.92611 -9.92539 -9.92538 -9.92523 -9.92522 -1.01922 -1.01922 -0.93832 -0.93831 -0.81165 -0.79362 -0.73375 -0.70786 -0.70776 -0.67601 -0.61975 -0.60751 -0.58746 -0.55229 -0.54840 -0.52979 -0.50058 -0.46458 -0.45640 -0.44151 -0.43385 -0.41519 -0.41308 -0.40860 -0.40487 -0.40300 -0.40119 -0.39359 -0.39321 -0.35154 -0.35123 -0.35059 -0.33892 -0.33413 -0.33130 -0.31576 -0.31502 -0.28008 -0.27991 -0.26921 -0.24763 -0.24644 -0.23814 -0.23806 -0.22344 -0.10015 -0.09434 -0.07554 -0.03660 -0.01390 0.01030 0.03545 0.03635 0.08498 0.08670 0.09179 0.10328 0.11166 0.12861 0.13152 0.13939 0.13986 0.14704 0.16774 0.17653 0.18103 0.18117 0.18760 0.19206 0.21054 0.21706 0.23665 0.24079 0.24390 0.25223 0.25790 0.26410 0.26835 0.28181 0.28622 0.29262 0.29552 0.31319 0.31409 0.32845 0.33976 0.34442 0.35012 0.35772 0.36058 0.36466 0.37190 0.38093 0.38229 0.38561 0.39231 0.39391 0.40077 0.40672 0.41666 0.42802 0.43446 0.44779 0.45599 0.45685 0.46505 0.47318 0.47534 0.50882 0.51689 0.53086 0.53197 0.54428 0.58667 0.59051 0.60262 0.61285 0.61730 0.62372 0.63612 0.64298 0.64333 0.65511 0.65799 0.66215 0.69199 0.71573 0.75789 0.77822 0.79127 0.79303 0.80927 0.81907 0.82939 0.82939 0.83884 0.84857 0.90872 0.91682 0.94193 0.94875 0.95493 0.96765 1.00283 1.02097 1.03761 1.05101 1.07516 1.08485 1.11673 1.12955 1.16218 1.17967 1.21717 1.27118 1.28991 1.32122 1.32179 1.46198 1.46234 1.57045 1.58015 1.71680 1.71744 22.23126 22.40478 22.46442 22.48628 22.53927 22.57461 22.57813 22.61462 22.64108 22.69333 22.69734 22.71090 22.75922 22.78146 41.45441 41.45772 41.53907 41.53949 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V -18.81425 -18.81425 -18.76880 -18.76880 -10.04219 -10.04218 -9.93860 -9.93859 -9.93759 -9.93746 -9.92814 -9.92813 -9.92611 -9.92611 -9.92539 -9.92538 -9.92523 -9.92522 -1.01922 -1.01922 -0.93832 -0.93831 -0.81165 -0.79362 -0.73375 -0.70786 -0.70776 -0.67601 -0.61975 -0.60751 -0.58746 -0.55229 -0.54840 -0.52979 -0.50058 -0.46458 -0.45640 -0.44151 -0.43385 -0.41519 -0.41308 -0.40860 -0.40487 -0.40300 -0.40119 -0.39359 -0.39321 -0.35154 -0.35123 -0.35059 -0.33892 -0.33413 -0.33130 -0.31576 -0.31502 -0.28008 -0.27991 -0.26921 -0.24763 -0.24644 -0.23814 -0.23806 -0.22344 -0.10015 -0.09434 -0.07554 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85938 0.95254 0.89287 1.02918 1.15513 1.26125 0.26540 0.38171 0.51019 1.13236 0.85938 0.95254 0.89287 1.02918 1.15513 1.26125 0.26540 0.38172 0.51019 1.13254 0.85915 0.97611 0.85995 1.25790 1.09184 1.02288 0.42876 0.25569 0.36029 1.13254 0.85915 0.97611 0.85995 1.25791 1.09184 1.02288 0.42876 0.25570 0.36029 1.17436 0.81385 0.75389 0.45107 0.90595 0.91159 0.78517 -0.12106 -0.20633 0.17040 1.17436 0.81385 0.75389 0.45107 0.90595 0.91159 0.78517 -0.12106 -0.20632 0.17039 1.17437 0.81385 0.74952 0.61976 0.91912 0.93174 0.76034 0.12552 0.19727 0.21357 1.17437 0.81385 0.74952 0.61976 0.91912 0.93174 0.76034 0.12552 0.19727 0.21357 1.17440 0.81398 0.75425 0.56793 0.92721 0.91440 0.76280 0.09173 0.16464 0.21632 1.17440 0.81398 0.75425 0.56793 0.92721 0.91440 0.76281 0.09173 0.16465 0.21632 1.17433 0.81393 0.75409 0.44332 0.92039 0.88531 0.81016 -0.15281 -0.09194 0.19735 1.17433 0.81393 0.75409 0.44332 0.92039 0.88531 0.81016 -0.15281 -0.09193 0.19735 1.17440 0.81411 0.75420 0.52992 0.91720 0.92199 0.77089 -0.00490 0.10852 0.23455 1.17440 0.81411 0.75420 0.52992 0.91720 0.92199 0.77090 -0.00490 0.10852 0.23455 1.17440 0.81400 0.75507 0.57620 0.95895 0.89612 0.74843 0.17703 0.03526 0.19982 1.17440 0.81400 0.75507 0.57620 0.95895 0.89612 0.74843 0.17703 0.03526 0.19981 1.17464 0.81382 0.80542 0.24958 0.79711 0.90295 0.73915 0.10214 0.14283 0.17273 1.17464 0.81382 0.80542 0.24958 0.79711 0.90295 0.73916 0.10214 0.14283 0.17273 0.50984 0.20547 0.50984 0.20547 0.51604 0.24017 0.51604 0.24017 0.51513 0.25102 0.51513 0.25102 0.51121 0.20942 0.51121 0.20942 0.47191 0.14235 0.47191 0.14235 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 C C C C C C C C C C C C C C H H H H H H H H H H -0.440014 -0.440013 -0.245125 -0.245125 0.361107 0.361108 -0.505065 -0.505064 -0.387674 -0.387675 0.245857 0.245857 -0.220891 -0.220891 -0.335280 -0.335279 0.099629 0.099629 0.284690 0.284690 0.243797 0.243797 0.233850 0.233851 0.279377 0.279377 0.385741 0.385741 0.00000 3.87789261e-06 -1.47962997e+00 -1.66414694e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -3.7608 0.0000 3.7608 -79.4882 -99.7466 -106.9638 0.0000 -3.0947 0.0001 15.9113 -4.3470 -11.5643 0.0000 -3.0947 0.0001 0.0013 -48.7805 0.0015 0.0001 58.5749 0.0012 0.0007 2.2260 -0.0001 7.9431 -4797.7223 -1653.3075 -236.5153 -0.0008 68.9170 0.0013 -0.0072 20.2546 -0.0083 -958.7232 -1043.3417 -324.4999 0.0015 -60.7729 -0.0015 0 -839.3781135 4.977E-9 8.943E-5 11.8296775,-3.2319061,-8.5977714,0.0000334,-2.3008073,0.0000879 C01 [X(C14H10O4)] 0.0000039 -1.47963 -0.0000166 @ -0.000125119 0.000111046 -0.000014323 0.000125701 0.000111480 0.000013794 -0.000043544 -0.000129024 0.000040697 0.000043575 -0.000128787 -0.000041385 -0.000131277 -0.000023883 0.000021483 0.000130468 -0.000023781 -0.000021123 -0.000048534 -0.000069921 0.000000550 0.000048261 -0.000069871 -0.000000689 0.000276483 0.000060648 -0.000011698 -0.000274722 0.000059651 0.000011087 -0.000069501 0.000161043 -0.000049186 0.000070781 0.000161509 0.000048718 -0.000146356 -0.000133596 0.000063919 0.000144758 -0.000133246 -0.000063492 0.000036461 0.000175542 -0.000063595 -0.000036109 0.000175158 0.000063244 0.000141937 0.000110125 -0.000048581 -0.000143005 0.000109447 0.000050462 0.000054064 0.000003362 -0.000012968 -0.000054189 0.000003292 0.000013008 -0.000028253 -0.000047056 0.000001350 0.000027936 -0.000046864 -0.000001224 -0.000014613 0.000008372 -0.000007060 0.000014868 0.000008315 0.000006994 -0.000009467 -0.000117230 0.000036127 0.000009488 -0.000116956 -0.000036001 0.000027829 -0.000109215 0.000027352 -0.000027920 -0.000109563 -0.000027458 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,5,6,11,12,17,18,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s11;s2s4s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000096533 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,5,6,11,12,17,18,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s11;s2s4s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23267.inp" -scrdir="/scratch/" chk=000096533-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 000096533 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000276 0.000090 0.011928 0.003815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.128291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.1598772955 200 472 200 63 63 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 0 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,5,6,11,12,17,18,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s11;s2s4s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.075091 0.000000 2.321443 8.309414 0.000000 8.309414 2.321442 6.449658 0.000000 4.871230 6.214668 4.312631 5.260711 0.000000 6.214668 4.871229 5.260708 4.312632 1.492163 0.000000 3.705819 6.645269 2.896147 5.276551 1.416936 2.532439 0.000000 6.645267 3.705819 5.276548 2.896147 2.532441 1.416937 3.033694 0.000000 5.039322 7.341810 5.117970 6.530185 1.423619 2.536465 2.436163 3.763264 0.000000 7.341810 5.039320 6.530182 5.117969 2.536464 1.423618 3.763262 2.436163 3.036688 0.000000 2.407433 8.030274 2.445780 6.531125 2.463798 3.834310 1.416104 4.423579 2.813800 4.950950 0.000000 8.030271 2.407434 6.531121 2.445781 3.834310 2.463796 4.423578 1.416103 4.950950 2.813798 5.826099 0.000000 4.185308 8.613505 4.881957 7.579448 2.469085 3.835983 2.821328 4.951688 1.411196 4.421467 2.438376 6.234232 0.000000 8.613505 4.185308 7.579446 4.881958 3.835983 2.469086 4.951688 2.821330 4.421468 1.411197 6.234233 2.438376 5.818938 0.000000 2.775409 8.926557 3.709768 7.590605 2.860466 4.352614 2.459709 5.228769 2.447793 5.225033 1.418219 6.612856 1.409976 6.607197 0.000000 8.926556 2.775409 7.590602 3.709768 4.352613 2.860465 5.228767 2.459709 5.225033 2.447791 6.612856 1.418219 6.607196 1.409975 7.213017 0.000000 1.404994 8.700100 1.254595 6.958349 3.803701 5.018708 2.488118 5.331431 4.301605 6.219596 1.488524 6.692498 3.817720 7.418079 2.539197 7.632216 0.000000 8.700099 1.404993 6.958347 1.254596 5.018711 3.803702 5.331433 2.488119 6.219599 4.301605 6.692501 1.488526 7.418082 3.817721 7.632219 2.539197 7.332212 0.000000 4.032650 6.105467 2.544918 4.580609 2.192790 2.771842 1.095363 2.791786 3.442310 4.076983 2.160192 4.088086 3.915979 5.054027 3.437278 5.069493 2.650756 4.772224 0.000000 6.105465 4.032649 4.580605 2.544919 2.771845 2.192791 2.791788 1.095363 4.076987 3.442310 4.088088 2.160191 5.054029 3.915981 5.069496 3.437278 4.772223 2.650757 2.323777 0.000000 6.105684 7.357980 6.194357 6.850026 2.182521 2.748579 3.431426 4.047085 1.095838 2.766969 3.909242 5.018877 2.169757 4.055152 3.434588 5.030014 5.397101 6.374376 4.356381 4.568394 0.000000 7.357983 6.105682 6.850025 6.194357 2.748579 2.182522 4.047084 3.431427 2.766971 1.095838 5.018879 3.909241 4.055153 2.169755 5.030016 3.434585 6.374375 5.397101 4.568391 4.356382 2.288008 0.000000 4.832922 9.486282 5.846027 8.550764 3.455866 4.708148 3.916304 5.888697 2.172863 5.085059 3.433860 7.109168 1.095054 6.455598 2.174435 7.359346 4.708994 8.337962 5.011028 6.054177 2.490599 4.549784 0.000000 9.486282 4.832923 8.550762 5.846028 4.708146 3.455866 5.888695 3.916305 5.085057 2.172862 7.109167 3.433861 6.455595 1.095054 7.359346 2.174436 8.337959 4.708996 6.054174 5.011029 4.549781 2.490595 6.969313 0.000000 2.408470 9.980446 4.010414 8.558661 3.953390 5.445553 3.444556 6.293960 3.446453 6.295868 2.175036 7.687612 2.188569 7.686154 1.093067 8.305991 2.756568 8.666955 4.326905 6.068624 4.346782 6.039731 2.526375 8.413193 0.000000 9.980445 2.408472 8.558658 4.010416 5.445552 3.953390 6.293959 3.444557 6.295867 3.446451 7.687612 2.175038 7.686153 2.188567 8.305991 1.093068 8.666953 2.756569 6.068621 4.326906 6.039728 4.346779 8.413194 2.526374 9.398943 0.000000 0.994777 10.550640 2.380603 8.683004 5.700986 6.971629 4.439294 7.273054 5.982909 8.143715 3.260437 8.624186 5.175490 9.368313 3.766327 9.591973 1.963270 9.174664 4.570979 6.645355 7.060382 8.217326 5.824372 10.267867 3.371990 10.620472 0.000000 10.550641 0.994778 8.683007 2.380603 6.971631 5.700987 7.273058 4.439295 8.143716 5.982909 8.624190 3.260439 9.368313 5.175491 9.591975 3.766328 9.174667 1.963270 6.645359 4.570979 8.217324 7.060381 10.267867 5.824373 10.620475 3.371992 10.958335 0.000000 C14H10O4 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 0 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,5,6,11,12,17,18,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s11;s2s4s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7489334 0.2067154 0.1669910 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7175 LenP2D= 23777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.70D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -839.048546962075 -838.941763973231 0.106782988844 -839.220377642634 -0.278613669403 -839.247443319718 -0.027065677084 -839.368367546603 -0.120924226885 -839.376944451571 -0.008576904968 -839.377924746170 -0.000980294599 -839.378087099214 -0.000162353044 -839.378095435610 -0.000008336396 -839.378112545182 -0.000017109572 -839.378111614588 0.000000930594 -839.378112765676 -0.000001151088 -839.378112754373 0.000000011303 -839.378112787325 -0.000000032951 -839.378112789279 -0.000000001954 -839.378112789373 -0.000000000094 -839.378112789367 0.000000000007 -839.378112789 17 8.353976716699e+02 -4.270929776389e+03 1.440994114635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216984. IVT= 141734 IEndB= 141734 NGot= 4160749568 MDV= 3958592785 LenX= 3958592785 LenY= 3958552344 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= 20100 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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= 20100 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= 9.92D-15 1.15D-09 XBig12= 5.54D+02 1.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 1.89D+02 2.84D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.33D+00 1.20D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.16D-03 4.01D-03. 75 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.78D-07 4.99D-05. 16 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.18D-11 3.82D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.68D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.171 0.000 185.988 11.739 0.000 75.655 453.358 0.000 413.994 37.925 0.000 127.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1156.300S 2017-06-23T22:11:56.000+02:00 -18.81425 -18.81425 -18.76880 -18.76880 -10.04219 -10.04218 -9.93860 -9.93859 -9.93759 -9.93746 -9.92814 -9.92813 -9.92611 -9.92611 -9.92539 -9.92538 -9.92523 -9.92522 -1.01922 -1.01922 -0.93832 -0.93831 -0.81165 -0.79362 -0.73374 -0.70786 -0.70776 -0.67601 -0.61975 -0.60751 -0.58746 -0.55229 -0.54840 -0.52979 -0.50058 -0.46458 -0.45640 -0.44151 -0.43385 -0.41519 -0.41308 -0.40860 -0.40487 -0.40300 -0.40119 -0.39359 -0.39321 -0.35154 -0.35123 -0.35059 -0.33892 -0.33413 -0.33130 -0.31576 -0.31502 -0.28008 -0.27991 -0.26921 -0.24762 -0.24644 -0.23814 -0.23806 -0.22344 -0.10015 -0.09434 -0.07554 -0.03660 -0.01390 0.01030 0.03545 0.03635 0.08498 0.08670 0.09179 0.10328 0.11166 0.12861 0.13152 0.13939 0.13986 0.14704 0.16774 0.17653 0.18103 0.18117 0.18760 0.19206 0.21054 0.21706 0.23665 0.24079 0.24390 0.25223 0.25790 0.26410 0.26835 0.28181 0.28622 0.29262 0.29553 0.31319 0.31409 0.32845 0.33976 0.34442 0.35012 0.35772 0.36058 0.36466 0.37190 0.38093 0.38229 0.38561 0.39230 0.39391 0.40077 0.40672 0.41666 0.42802 0.43446 0.44778 0.45599 0.45685 0.46505 0.47318 0.47534 0.50882 0.51689 0.53086 0.53197 0.54428 0.58667 0.59051 0.60262 0.61284 0.61730 0.62372 0.63612 0.64298 0.64333 0.65511 0.65799 0.66215 0.69199 0.71573 0.75789 0.77822 0.79127 0.79303 0.80927 0.81907 0.82939 0.82940 0.83884 0.84857 0.90872 0.91682 0.94193 0.94875 0.95494 0.96765 1.00283 1.02097 1.03761 1.05101 1.07516 1.08485 1.11673 1.12955 1.16218 1.17968 1.21717 1.27118 1.28991 1.32123 1.32180 1.46198 1.46234 1.57045 1.58015 1.71680 1.71744 22.23126 22.40478 22.46442 22.48628 22.53927 22.57461 22.57813 22.61462 22.64108 22.69333 22.69734 22.71090 22.75922 22.78146 41.45441 41.45772 41.53907 41.53949 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 C C C C C C C C C C C C C C H H H H H H H H H H -0.440014 -0.440013 -0.245125 -0.245125 0.361108 0.361108 -0.505066 -0.505066 -0.387673 -0.387673 0.245862 0.245861 -0.220892 -0.220893 -0.335281 -0.335281 0.099628 0.099628 0.284691 0.284691 0.243795 0.243795 0.233851 0.233851 0.279377 0.279376 0.385741 0.385741 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 18 O O O O C C C C C C C C C C C C C C -0.054273 -0.054272 -0.245125 -0.245125 0.361108 0.361108 -0.220376 -0.220375 -0.143878 -0.143878 0.245862 0.245861 0.012958 0.012958 -0.055905 -0.055904 0.099628 0.099628 0.00000 5.28605828e-06 1.47962482e+00 -5.36610286e-07 2.54170680e+02 4.99441032e-05 1.85988308e+02 1.17391212e+01 -3.16029993e-05 7.56546905e+01 -5.6344 -1.7768 -0.0010 -0.0010 -0.0009 2.5752 33.3827 48.4733 55.0894 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 33.3815 48.4699 55.0888 71.6719 93.9847 156.5413 165.8116 169.5271 210.2701 256.4658 279.3948 324.6175 381.9879 399.1109 420.8837 423.8803 465.8637 499.2946 528.7039 546.3786 591.1171 597.6013 603.9381 617.0833 622.8503 690.4057 694.6320 702.4165 725.8858 737.5331 760.0280 818.7900 827.9436 851.8882 930.5675 943.6619 951.7846 956.1856 986.4432 991.1679 998.9974 999.9895 1009.7304 1041.4468 1069.5604 1097.4642 1097.8548 1143.2958 1150.2416 1185.6765 1190.9269 1268.8433 1296.1442 1300.6880 1321.8758 1330.1942 1380.0935 1383.9741 1428.0503 1433.8630 1470.8070 1488.4494 1581.9190 1589.5561 1613.7162 1615.9761 1643.4237 1647.3990 3131.4940 3135.0231 3149.9989 3154.0085 3154.2111 3156.7546 3182.8452 3182.9351 3528.9772 3529.0589 6.8715 8.5190 9.2696 7.4947 5.4168 5.5840 4.7604 5.7269 4.7979 6.7337 4.7997 5.8762 7.3850 5.2072 3.3665 3.1033 4.8877 6.8181 4.0620 2.2380 4.7644 4.6086 1.3054 7.1962 1.6092 5.6503 3.1150 1.9384 2.5038 5.6632 6.7079 1.6693 1.6036 5.6045 1.3771 1.4489 1.4533 1.5841 6.1031 4.2860 1.3596 1.4780 5.1007 2.9371 1.8946 1.6043 1.7715 1.5913 1.7036 1.1148 1.1090 2.0056 1.4512 1.5149 2.1869 2.3875 5.3316 10.7436 4.5377 2.8392 2.5594 2.9920 5.5800 6.6864 6.1133 6.4319 8.7219 8.6615 1.0877 1.0871 1.0922 1.0920 1.0940 1.0936 1.0965 1.0965 1.0641 1.0642 0.0045 0.0118 0.0166 0.0227 0.0282 0.0806 0.0771 0.0970 0.1250 0.2610 0.2207 0.3648 0.6349 0.4887 0.3514 0.3285 0.6250 1.0014 0.6690 0.3936 0.9809 0.9697 0.2805 1.6145 0.3678 1.5868 0.8856 0.5635 0.7773 1.8150 2.2830 0.6594 0.6477 2.3964 0.7026 0.7602 0.7757 0.8533 3.4990 2.4808 0.7994 0.8708 3.0640 1.8769 1.2770 1.1385 1.2580 1.2256 1.3280 0.9234 0.9267 1.9025 1.4364 1.5101 2.2514 2.4890 5.9830 12.1243 5.4522 3.4392 3.2621 3.9055 8.2273 9.9539 9.3795 9.8959 13.8791 13.8498 6.2845 6.2952 6.3854 6.4003 6.4127 6.4210 6.5444 6.5450 7.8081 7.8086 0.0389 3.0088 0.3957 0.0569 0.3720 0.7887 0.0621 0.7704 0.8037 0.4799 0.6815 10.4221 3.1295 4.2072 11.6132 0.8127 8.2858 0.9406 22.9704 4.5267 102.9908 21.9142 233.7754 12.4758 26.1760 2.9632 1.8908 3.5061 159.0758 7.1480 4.8955 44.2509 5.1232 1.5425 3.3066 0.0007 21.7083 1.2108 1.1731 0.4892 1.3081 0.2256 481.6590 30.0102 88.4375 12.1708 20.1194 36.4988 230.0316 2.9157 0.1513 12.5890 61.1269 9.8645 126.4557 42.0045 0.1646 4.6768 0.2889 77.7355 0.4923 7.2453 18.7706 25.5351 47.8077 3.1877 55.8652 352.9624 15.6046 0.2243 6.7877 5.2923 3.4009 20.7189 2.0089 6.8874 70.3758 28.9515 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.04 0.05 0.03 0.04 0.05 -0.03 -0.10 0.09 0.27 0.10 0.09 -0.27 0.00 -0.05 -0.03 0.00 -0.05 0.03 -0.02 -0.01 0.04 0.02 -0.01 -0.04 0.04 -0.07 -0.16 -0.04 -0.07 0.16 -0.01 0.00 -0.01 0.01 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