Gaussian 09 GINC-KIMIK2064 CBGUSER 000230472 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:9,10,19,17,18,8,6,7,15,16,13,14,4,5,11,12,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s5;;s1s2;s11;s12s13;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30952.inp" -scrdir="/scratch/" chk=000230472.chk nprocshared=4 mem=3GB #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 000230472 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 3 12 12 4 5 6 9 7 10 8 20 8 21 22 23 24 25 26 27 28 13 15 16 14 14 29 30 17 31 18 32 19 33 19 34 35 1.4103 1.3907 1.2064 1.4063 1.4071 1.4032 1.4905 1.4026 1.4895 1.3969 1.088 1.3976 1.0881 1.0896 1.1011 1.1002 1.0981 1.105 1.0966 1.0997 1.4703 1.4048 1.4068 1.4749 1.3408 1.1004 1.0928 1.3975 1.0897 1.396 1.0896 1.3981 1.0894 1.3994 1.0894 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 4 4 4 23 23 24 5 5 5 26 26 27 13 13 15 1 1 2 11 11 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 12 4 5 5 6 9 9 7 10 10 8 20 20 8 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 2 14 14 14 29 29 13 30 30 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 119.5179 116.5863 120.1013 123.1119 117.5904 121.3574 121.0521 117.5213 120.9771 121.4981 120.4273 119.5963 119.9756 120.4923 119.67 119.8372 120.8521 119.5936 119.5541 111.8547 110.8303 111.9353 107.2434 107.2035 107.528 110.1079 112.8819 111.5458 107.3837 107.1619 107.5006 121.3858 119.0698 119.5422 122.7775 107.2986 129.9228 124.007 115.4703 120.5203 120.7398 115.5377 123.7199 120.0778 120.0471 119.8728 120.0791 120.0694 119.8499 120.1867 119.8183 119.995 120.1711 119.8773 119.9515 119.9398 120.0583 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 3 3 1 1 5 5 1 1 4 4 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 20 20 5 5 21 21 15 15 16 16 13 13 16 16 13 13 15 15 1 1 2 2 11 11 29 29 11 11 31 31 11 11 32 32 15 15 33 33 16 16 34 34 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 12 12 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 5 2 14 6 9 6 9 7 10 7 10 8 20 8 20 23 24 25 23 24 25 8 21 8 21 26 27 28 26 27 28 7 22 7 22 6 22 6 22 14 29 14 29 17 31 17 31 18 32 18 32 13 30 13 30 12 30 12 30 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 110.969 -74.018 2.0349 -178.3116 174.0023 -6.1443 -0.8464 179.0069 -173.968 6.6989 0.7069 -178.6263 0.4997 -179.8199 -179.3541 0.3262 15.6489 -103.9761 135.9841 -164.5028 75.8722 -44.1676 -0.2189 -179.9713 179.1106 -0.6418 72.5891 -167.4207 -46.252 -106.7173 13.2729 134.4416 -0.0512 179.8032 -179.7304 0.1241 -0.0943 -179.9488 179.6577 -0.1968 -34.619 145.9479 145.9151 -33.518 -179.6935 -0.2451 -0.2301 179.2184 -179.8969 -0.3514 0.6272 -179.8273 179.6756 0.2435 -0.7044 179.8636 -179.8401 -0.4562 -0.4341 178.9497 -0.228 179.8153 -179.6773 0.3659 -0.5676 179.5686 179.8859 0.0221 0.2912 -179.8063 -179.7522 0.1504 0.1076 -179.795 179.9713 0.0686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9076 LenP2D= 29132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.64D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00341 0.00836 0.01080 0.01418 0.01589 0.01631 0.01746 0.01919 0.01950 0.02006 0.02040 0.02045 0.02053 0.02069 0.02076 0.02087 0.02095 0.02103 0.02105 0.02113 0.02118 0.02122 0.02125 0.02205 0.02554 0.02912 0.06157 0.07160 0.07273 0.07315 0.07382 0.15006 0.15726 0.15985 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16016 0.16062 0.16098 0.16140 0.20751 0.21996 0.22001 0.22070 0.22161 0.23008 0.23322 0.23514 0.24113 0.24944 0.25131 0.25194 0.25288 0.25812 0.32426 0.32947 0.33481 0.33544 0.33653 0.33690 0.33726 0.33874 0.34004 0.34151 0.34569 0.34848 0.34856 0.34877 0.34887 0.34912 0.34988 0.35021 0.35039 0.35236 0.36163 0.41278 0.41642 0.41881 0.41999 0.43148 0.44994 0.45162 0.45331 0.45522 0.45868 0.45955 0.46634 0.48075 0.49397 0.57797 0.90545 RFO step: Lambda=-1.02190502D-07. 1 2 3 0.00149732 0.00000232 0.00000000 0.00000185 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.71913 2.68821 2.36741 2.67649 2.67634 2.67653 2.86473 2.67859 2.86281 2.66929 2.07141 2.66787 2.07152 2.07031 2.08751 2.09078 2.08460 2.08992 2.08418 2.08870 2.77415 2.69540 2.69303 2.78614 2.58705 2.07946 2.06741 2.65989 2.07007 2.66480 2.07287 2.67856 2.07032 2.67201 2.06979 2.07027 2.08747 2.03490 2.08803 2.15737 2.04778 2.11039 2.12499 2.04337 2.11999 2.11982 2.10872 2.07722 2.09725 2.11267 2.07466 2.09586 2.09645 2.09349 2.09323 1.94342 1.94080 1.93443 1.86350 1.89468 1.88436 1.92964 1.93586 1.94534 1.88798 1.87109 1.89166 2.14957 2.06832 2.06530 2.15241 1.90121 2.22957 2.22262 2.03190 2.02866 2.10247 2.02856 2.15216 2.10540 2.09390 2.08388 2.11249 2.07796 2.09273 2.10060 2.09145 2.09113 2.09333 2.09357 2.09629 2.08925 2.09597 2.09796 1.92496 -1.29523 0.00173 -3.13934 3.06227 -0.08725 0.00271 3.13638 -3.06126 0.08086 -0.00407 3.13804 0.00160 3.14097 -3.13200 0.00737 0.93798 -1.13792 3.04903 -2.21189 1.99539 -0.10084 0.00117 3.14119 -3.14094 -0.00092 1.27452 -2.91431 -0.80481 -1.86653 0.22783 2.33733 -0.00436 -3.14092 3.13948 0.00292 0.00292 3.13948 -3.13708 -0.00052 0.00228 -3.13812 -3.13994 0.00285 3.14064 -0.00049 -0.00032 -3.14146 -3.14072 0.00033 0.00028 3.14133 3.14040 0.00073 -0.00064 -3.14032 -3.13795 0.00159 0.00245 -3.14120 0.00014 -3.14144 3.14128 -0.00030 -0.00005 3.14139 -3.14109 0.00034 0.00010 -3.14144 -3.14150 0.00013 -0.00015 3.14140 -3.14158 -0.00004 -0.00002 -0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00011 0.00010 0.00001 0.00002 -0.00008 0.00006 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00017 0.00015 0.00002 0.00002 -0.00019 0.00017 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00002 -0.00016 0.00007 0.00010 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00015 -0.00015 -0.00014 0.00006 -0.00008 -0.00003 -0.00017 -0.00005 -0.00004 0.00003 0.00003 0.00001 -0.00004 0.00015 0.00010 0.00465 0.00484 0.00470 0.00450 0.00470 0.00456 0.00000 0.00000 -0.00001 0.00000 0.00013 0.00015 0.00013 0.00014 0.00016 0.00014 0.00001 -0.00003 0.00006 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00073 0.00069 0.00073 0.00069 0.00007 0.00014 0.00007 0.00014 -0.00007 -0.00005 -0.00007 -0.00005 -0.00003 -0.00008 -0.00002 -0.00007 -0.00003 0.00002 0.00002 0.00006 -0.00002 0.00000 -0.00009 -0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00009 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00029 -0.00024 0.00022 0.00001 0.00004 -0.00008 0.00004 -0.00005 0.00011 -0.00006 -0.00004 -0.00001 0.00005 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00005 -0.00011 0.00008 0.00007 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00003 -0.00006 0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00175 0.00161 -0.00069 -0.00064 -0.00003 -0.00009 0.00010 0.00004 0.00007 -0.00010 -0.00009 -0.00026 -0.00008 0.00004 -0.00002 0.00010 -0.00023 -0.00003 -0.00012 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-0.00002 -0.00001 0.00004 -0.00003 -0.00002 -0.00005 0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00182 0.00176 -0.00084 -0.00078 0.00002 -0.00017 0.00007 -0.00013 0.00002 -0.00014 -0.00006 -0.00022 -0.00007 0.00000 0.00014 0.00020 0.00442 0.00481 0.00458 0.00421 0.00460 0.00437 0.00005 -0.00005 0.00021 0.00011 0.00132 0.00139 0.00134 0.00115 0.00122 0.00117 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 0.00005 0.00010 -0.00013 0.00005 -0.00018 0.00007 0.00014 0.00011 0.00019 -0.00013 -0.00001 -0.00017 -0.00005 -0.00004 -0.00014 0.00003 -0.00006 -0.00025 -0.00015 -0.00002 0.00008 -0.00001 0.00002 -0.00008 -0.00005 0.00013 0.00004 0.00001 -0.00008 -0.00004 0.00000 -0.00007 -0.00003 -0.00002 -0.00006 0.00007 0.00003 2.71908 2.68811 2.36738 2.67644 2.67631 2.67652 2.86467 2.67861 2.86282 2.66931 2.07140 2.66789 2.07152 2.07030 2.08760 2.09077 2.08455 2.08990 2.08418 2.08871 2.77418 2.69539 2.69303 2.78625 2.58704 2.07945 2.06741 2.65991 2.07007 2.66481 2.07287 2.67856 2.07032 2.67201 2.06979 2.07027 2.08783 2.03449 2.08841 2.15740 2.04784 2.11012 2.12520 2.04329 2.12012 2.11977 2.10865 2.07722 2.09731 2.11273 2.07460 2.09585 2.09644 2.09349 2.09324 1.94334 1.94080 1.93445 1.86323 1.89483 1.88453 1.92968 1.93584 1.94533 1.88802 1.87106 1.89163 2.14953 2.06835 2.06531 2.15245 1.90120 2.22954 2.22257 2.03192 2.02870 2.10246 2.02852 2.15220 2.10538 2.09391 2.08389 2.11249 2.07797 2.09273 2.10061 2.09144 2.09114 2.09333 2.09357 2.09629 2.08925 2.09598 2.09796 1.92679 -1.29347 0.00089 -3.14012 3.06229 -0.08743 0.00278 3.13625 -3.06124 0.08072 -0.00413 3.13782 0.00153 3.14097 -3.13186 0.00757 0.94240 -1.13311 3.05362 -2.20768 1.99999 -0.09647 0.00122 3.14114 -3.14073 -0.00081 1.27584 -2.91292 -0.80347 -1.86537 0.22905 2.33850 -0.00430 -3.14086 3.13948 0.00291 0.00287 3.13943 -3.13703 -0.00047 0.00238 -3.13825 -3.13989 0.00267 3.14071 -0.00036 -0.00021 -3.14128 -3.14085 0.00032 0.00011 3.14127 3.14036 0.00059 -0.00061 -3.14038 -3.13820 0.00144 0.00243 -3.14112 0.00013 -3.14142 3.14120 -0.00035 0.00008 3.14143 -3.14108 0.00026 0.00006 -3.14144 -3.14158 0.00010 -0.00017 3.14134 -3.14151 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.006440 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.189079e-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 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 3 12 12 4 5 6 9 7 10 8 20 8 21 22 23 24 25 26 27 28 13 15 16 14 14 29 30 17 31 18 32 19 33 19 34 35 1.4389 1.4225 1.2528 1.4163 1.4163 1.4164 1.5159 1.4174 1.5149 1.4125 1.0961 1.4118 1.0962 1.0956 1.1047 1.1064 1.1031 1.1059 1.1029 1.1053 1.468 1.4263 1.4251 1.4744 1.369 1.1004 1.094 1.4076 1.0954 1.4102 1.0969 1.4174 1.0956 1.414 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 4 4 4 23 23 24 5 5 5 26 26 27 13 13 15 1 1 2 11 11 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 12 4 5 5 6 9 9 7 10 10 8 20 20 8 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 2 14 14 14 29 29 13 30 30 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 119.6032 116.591 119.6353 123.6084 117.3291 120.9162 121.753 117.0764 121.4666 121.457 120.8207 119.0159 120.1633 121.0468 118.8694 120.0837 120.1179 119.948 119.9335 111.3498 111.1994 110.8344 106.7707 108.557 107.9659 110.5604 110.9165 111.4595 108.1733 107.2054 108.3841 123.1615 118.5057 118.3327 123.3242 108.9311 127.7447 127.347 116.4192 116.2337 120.4625 116.2277 123.3097 120.6304 119.9718 119.3978 121.0369 119.0585 119.9046 120.3557 119.8315 119.8129 119.939 119.9525 120.1084 119.7054 120.0902 120.2044 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 12 12 3 3 1 1 5 5 1 1 4 4 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 20 20 5 5 21 21 15 15 16 16 13 13 16 16 13 13 15 15 1 1 2 2 11 11 29 29 11 11 31 31 11 11 32 32 15 15 33 33 16 16 34 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 12 12 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 5 2 14 6 9 6 9 7 10 7 10 8 20 8 20 23 24 25 23 24 25 8 21 8 21 26 27 28 26 27 28 7 22 7 22 6 22 6 22 14 29 14 29 17 31 17 31 18 32 18 32 13 30 13 30 12 30 12 30 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 110.2921 -74.2112 0.0993 -179.8712 175.455 -4.9992 0.1553 179.7011 -175.3972 4.6327 -0.2332 179.7967 0.0915 179.9642 -179.4502 0.4225 53.7423 -65.1981 174.6967 -126.7322 114.3273 -5.7778 0.0671 179.9769 -179.9628 -0.053 73.0247 -166.9776 -46.1122 -106.9441 13.0536 133.919 -0.2495 -179.9616 179.8792 0.1672 0.1671 179.8792 -179.7416 -0.0295 0.1306 -179.8009 -179.9052 0.1633 179.9456 -0.0282 -0.0186 -179.9925 -179.95 0.0189 0.016 179.9848 179.9318 0.0419 -0.0369 -179.9269 -179.7911 0.0908 0.1406 -179.9775 0.008 -179.9913 179.982 -0.0173 -0.0026 179.9883 -179.9712 0.0197 0.0058 -179.9915 -179.995 0.0077 -0.0085 179.9889 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:9,10,19,17,18,8,6,7,15,16,13,14,4,5,11,12,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s5;;s1s2;s11;s12s13;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281652 0.000000 1.410297 2.747198 0.000000 2.396235 3.686772 1.406322 0.000000 2.441176 3.175283 1.407093 2.473788 0.000000 3.671338 4.719566 2.403022 1.403176 2.825665 0.000000 3.699403 4.336587 2.402275 2.824234 1.402556 2.430407 0.000000 4.168378 4.981139 2.762276 2.430100 2.431019 1.396851 1.397621 0.000000 2.816433 4.141215 2.526074 1.490539 3.836036 2.519575 4.314705 3.801108 0.000000 2.885312 3.146524 2.521143 3.831664 1.489540 4.315010 2.523676 3.804503 5.044179 0.000000 4.786392 4.413393 6.129180 6.944146 6.856188 8.303211 8.229885 8.861026 6.647096 6.446780 0.000000 1.390685 1.206391 2.419829 3.400054 3.159398 4.639935 4.468092 5.063913 3.668653 3.187177 3.833018 0.000000 3.574327 2.943269 4.830963 5.698688 5.520187 7.014227 6.871097 7.511615 5.565304 5.172964 1.470327 2.448433 0.000000 2.308482 2.431955 3.648967 4.522768 4.447594 5.862554 5.804608 6.392504 4.448536 4.279705 2.482945 1.474886 1.340849 0.000000 5.139730 5.271088 6.537119 7.394286 7.225784 8.759392 8.619403 9.292537 7.113704 6.741491 1.404777 4.477219 2.507321 3.032027 0.000000 5.944345 5.255284 7.230983 7.945493 7.994569 9.294780 9.334588 9.908742 7.528711 7.622123 1.406807 4.879255 2.480121 3.666498 2.429267 0.000000 6.493041 6.636203 7.898080 8.704344 8.606082 10.081470 9.997617 10.654059 8.322739 8.102339 2.427755 5.860507 3.783591 4.402729 1.397453 2.798835 0.000000 7.142434 6.622508 8.477076 9.172198 9.257598 10.545106 10.616905 11.191379 8.674326 8.846229 2.428316 6.170320 3.764740 4.858146 2.799212 1.396048 2.421988 0.000000 7.379810 7.217813 8.772022 9.512745 9.530054 10.902891 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0.39392 0.36413 0.21568 1.17436 0.81377 0.76499 0.35679 0.73466 0.96021 0.86654 0.03244 0.04981 0.18276 1.17435 0.81392 0.75877 0.36636 0.92721 0.89946 0.77807 -0.14718 -0.10634 0.20071 1.17435 0.81391 0.75946 0.35138 0.92676 0.89918 0.77770 -0.13926 -0.12235 0.18473 1.17435 0.81405 0.75097 0.53796 0.91763 0.92998 0.78679 0.04865 0.17109 0.24196 1.17436 0.81404 0.75179 0.53939 0.91575 0.93024 0.78585 0.08700 0.18228 0.24945 1.17438 0.81412 0.75559 0.50557 0.94202 0.91321 0.76874 0.14971 -0.02313 0.22679 1.17414 0.81431 0.72199 0.72493 0.93464 0.89426 0.92602 0.23614 0.17961 0.22072 1.17414 0.81427 0.72143 0.73321 0.93014 0.88975 0.93663 0.23226 0.17845 0.23338 1.17434 0.81393 0.75948 0.39643 0.91201 0.80820 0.89839 -0.13365 0.10480 -0.16126 1.17454 0.81390 0.80487 0.22109 0.89797 0.75192 0.83848 0.11332 0.14059 0.07107 1.17443 0.81391 0.76229 0.54146 0.93073 0.71120 0.95839 -0.00139 0.21908 0.12032 1.17434 0.81400 0.75353 0.53460 0.89957 0.79154 0.94683 0.05437 0.24823 0.14027 1.17436 0.81400 0.75404 0.54134 0.93391 0.80410 0.88762 0.12785 0.21583 0.12982 1.17437 0.81402 0.75402 0.54264 0.91785 0.79781 0.90919 0.06266 0.21513 0.20616 1.17439 0.81410 0.75581 0.51473 0.91697 0.79509 0.90922 -0.01477 0.20313 0.17047 1.17439 0.81412 0.75614 0.51386 0.92778 0.79610 0.89770 0.07449 0.21001 0.06479 1.17440 0.81413 0.75761 0.51706 0.93907 0.78796 0.89010 0.14317 0.17317 0.03772 0.51963 0.24102 0.51970 0.23996 0.51950 0.25447 0.50886 0.24051 0.50925 0.25088 0.51161 0.25887 0.50530 0.22401 0.51408 0.25726 0.51014 0.25676 0.50946 0.23327 0.51140 0.21644 0.51864 0.23038 0.51829 0.23505 0.51855 0.24727 0.51861 0.24674 0.51848 0.24474 -2.1763 0.2454 1.3317 2.5631 -89.6566 -105.9725 -112.9301 -0.7882 0.2931 -1.7321 13.1965 -3.1194 -10.0770 -0.7882 0.2931 -1.7321 -61.0510 8.4587 6.6963 32.8290 18.7283 1.3791 -40.7441 3.0798 -0.7078 25.0727 -8277.1316 -936.5395 -534.3986 -123.0471 -81.3974 -21.6711 -40.8563 22.8499 -67.7273 -1709.8495 -1655.9954 -242.9201 -61.7806 12.4478 5.9867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:9,10,19,17,18,8,6,7,15,16,13,14,4,5,11,12,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s5;;s1s2;s11;s12s13;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356096 0.000000 1.438903 2.828978 0.000000 2.429183 3.751333 1.416339 0.000000 2.468111 3.260337 1.416256 2.496474 0.000000 3.716777 4.778401 2.419511 1.416357 2.851597 0.000000 3.740739 4.409410 2.417116 2.846611 1.417447 2.447367 0.000000 4.226873 5.052316 2.790678 2.459952 2.463000 1.412525 1.411775 0.000000 2.841566 4.197424 2.551551 1.515949 3.876331 2.562042 4.362381 3.858921 0.000000 2.920662 3.271579 2.557490 3.880163 1.514935 4.366483 2.558398 3.857460 5.104924 0.000000 4.899506 4.407896 6.250960 7.090112 6.941221 8.445538 8.323153 8.989268 6.809707 6.505474 0.000000 1.422542 1.252777 2.473129 3.453177 3.208300 4.698076 4.523522 5.132576 3.713727 3.250907 3.871112 0.000000 3.646278 2.941402 4.914193 5.795691 5.578634 7.108311 6.935421 7.600688 5.669995 5.223783 1.468018 2.468706 0.000000 2.357596 2.450412 3.717598 4.606342 4.496329 5.950186 5.866560 6.480446 4.532917 4.317501 2.543154 1.474363 1.369010 0.000000 5.257552 5.359902 6.687638 7.462794 7.460869 8.858777 8.857255 9.477751 7.057182 7.067810 1.426343 4.551225 2.545636 3.080542 0.000000 6.122654 5.200177 7.399143 8.244324 8.006875 9.561354 9.361105 10.060994 7.978172 7.485224 1.425091 4.941377 2.486527 3.788262 2.448410 0.000000 6.653148 6.717379 8.086820 8.837623 8.851400 10.240027 10.251900 10.877426 8.360268 8.404461 2.462002 5.952710 3.825684 4.485120 1.407554 2.820154 0.000000 7.359787 6.594930 8.688152 9.510365 9.319918 10.857022 10.693746 11.392682 9.154520 8.762070 2.468131 6.260340 3.792074 5.002347 2.829475 1.410154 2.448419 0.000000 7.590971 7.252969 8.994069 9.777787 9.699149 11.166978 11.099647 11.766798 9.327738 9.174089 2.850599 6.690515 4.317734 5.286847 2.450889 2.445010 1.417434 1.413968 0.000000 4.595654 5.644770 3.415458 2.171108 3.947738 1.096143 3.441236 2.180074 2.765655 5.462624 9.196660 5.562375 7.895384 6.751885 9.570927 10.308963 10.927442 11.582703 11.867533 0.000000 4.630685 5.085074 3.412914 3.942807 2.170533 3.440866 1.096200 2.178592 5.458574 2.757390 8.997532 5.300319 7.618689 6.621677 9.569371 9.978636 10.948134 11.311070 11.755955 4.347220 0.000000 5.322129 6.055341 3.886239 3.449601 3.451871 2.177282 2.176452 1.095563 4.737562 4.733493 10.072283 6.208369 8.673551 7.570761 10.573193 11.123498 11.972977 12.465016 12.857535 2.510221 2.507941 0.000000 2.709678 4.487845 2.838411 2.176627 4.199907 3.329468 4.870955 4.532049 1.104663 5.256999 6.425691 3.710654 5.433695 4.222518 6.464257 7.690069 7.720554 8.775933 8.793228 3.592374 5.946442 5.449843 0.000000 2.930708 3.711730 2.911745 2.176058 4.249316 3.259012 4.864903 4.476279 1.106391 5.341772 6.237522 3.372812 5.098507 4.141950 6.622396 7.297592 7.910376 8.487286 8.761836 3.479062 5.940240 5.370365 1.774737 0.000000 3.925401 5.202470 3.461596 2.168992 4.663264 2.661694 4.876344 4.070571 1.103120 6.006490 7.816380 4.801535 6.713323 5.608497 8.024595 8.964084 9.288018 10.114103 10.263419 2.405321 5.953206 4.757615 1.792422 1.787147 0.000000 3.110672 2.627569 2.963870 4.286625 2.166778 4.865643 3.201513 4.435806 5.397152 1.105938 6.009095 2.937876 4.689958 4.019905 6.765027 6.837776 8.089158 8.153924 8.712688 5.941375 3.385639 5.311014 5.628261 5.409548 6.346700 0.000000 3.984924 4.274263 3.457929 4.657367 2.168963 4.875911 2.666518 4.071432 5.995076 1.102899 7.469525 4.345538 6.227490 5.376146 8.022473 8.399009 9.324419 9.653794 10.074296 5.952144 2.414252 4.758117 6.178340 6.310011 6.816822 1.788949 0.000000 2.710931 3.510752 2.804031 4.176173 2.177583 4.875623 3.363918 4.558143 5.210614 1.105291 5.978036 3.124180 4.834607 3.868050 6.368146 7.047941 7.664871 8.241972 8.517251 5.951129 3.645921 5.486031 5.128238 5.484849 6.173624 1.779866 1.790804 0.000000 3.996718 2.581487 5.060548 5.950885 5.594621 7.166497 6.878556 7.569730 5.945516 5.209542 2.191680 2.618315 1.100400 2.101637 3.499431 2.651211 4.653605 4.059886 4.882641 7.963524 7.500541 8.602642 5.906816 5.272744 6.968737 4.481001 6.170623 5.026948 0.000000 2.446634 3.363490 3.884919 4.683026 4.755189 6.060884 6.115510 6.667676 4.479877 4.646026 2.871515 2.190054 2.171656 1.094028 2.870040 4.268660 4.239448 5.291651 5.283548 6.819691 6.906479 7.761637 3.916074 4.274545 5.521267 4.588074 5.676913 4.004704 3.106152 0.000000 4.666938 5.239140 6.103740 6.832680 6.931637 8.228171 8.309091 8.879993 6.408104 6.634910 2.189877 4.238889 2.790682 2.801448 1.095432 3.446261 2.166774 3.924851 3.438827 8.922492 9.055426 9.972023 5.704676 6.113197 7.358858 6.496163 7.593634 5.863256 3.872325 2.221898 0.000000 6.253942 4.927196 7.406676 8.262878 7.926181 9.509636 9.223836 9.940487 8.091570 7.389540 2.180050 4.939630 2.679025 4.047616 3.441708 1.096918 3.917069 2.175804 3.438848 10.266572 9.794117 10.969681 7.950289 7.340662 9.071961 6.614562 8.271584 7.099564 2.371178 4.753045 4.353643 0.000000 7.155816 7.513457 8.593366 9.292754 9.391045 10.695666 10.779895 11.370105 8.753984 8.978875 3.452670 6.634727 4.713503 5.163075 2.171561 3.915720 1.095566 3.440538 2.180249 11.350406 11.491819 12.461824 8.006333 8.396706 9.637397 8.774933 9.880745 8.160023 5.624540 4.709398 2.490262 5.012635 0.000000 8.289308 7.313107 9.574103 10.400530 10.159022 11.721375 11.511657 12.228047 10.061916 9.561726 3.457578 7.114989 4.660899 5.943202 3.924761 2.174971 3.442834 1.095288 2.180077 12.445735 12.094556 13.285519 9.743453 9.338975 11.010893 8.875655 10.422382 9.099655 4.733345 6.319919 5.020138 2.503889 4.347809 0.000000 8.651704 8.347528 10.063498 10.832067 10.771383 12.227777 12.175306 12.842148 10.340499 10.225477 3.946134 7.779777 5.413216 6.365798 3.442119 3.438986 2.183212 2.181314 1.095539 12.913621 12.826388 13.934387 9.770677 9.779057 11.253447 9.773953 11.107189 9.539412 5.957082 6.307501 4.339969 4.345355 2.511380 2.514557 0.000000 1.1178380 0.1339532 0.1277019 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9013 LenP2D= 28830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.421116309153 -806.433882030163 -0.012765721010 -806.621050963810 -0.187168933647 -806.184806997560 0.436243966250 -806.745294938223 -0.560487940663 -806.777378500948 -0.032083562725 -806.780974269029 -0.003595768081 -806.781099662776 -0.000125393748 -806.781116966327 -0.000017303551 -806.781119956651 -0.000002990324 -806.781141780388 -0.000021823736 -806.781142138516 -0.000000358128 -806.781142071603 0.000000066913 -806.781142241252 -0.000000169649 -806.781142251414 -0.000000010163 -806.781142251822 -0.000000000407 -806.781142251887 -0.000000000065 -806.781142251909 -0.000000000022 -806.781142252 18 8.036147783994e+02 -4.416514263542e+03 1.537164889570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.56203801e-01 9.65669634e-02 5.23928156e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001304336 0.000924182 0.018288138 0.013748870 -0.007007788 -0.067960287 0.009417395 0.002475574 0.001695840 0.000260057 -0.002836269 0.001528772 0.000501591 -0.000608222 0.000017760 0.003017930 0.003220682 -0.000190921 0.002116980 -0.003415048 -0.001663078 0.012681527 0.001140634 -0.001416140 -0.010489768 0.009043641 0.004520910 -0.008497547 -0.009878141 -0.003830655 0.012317023 -0.000627199 -0.006887613 -0.025161800 0.004519287 0.050811362 -0.022824990 -0.000444837 -0.011617816 0.019030601 -0.001952508 0.006822858 0.002306820 -0.001861460 0.008469349 -0.001489333 0.000230589 -0.006988804 0.000192986 -0.004191780 0.010220253 -0.007195896 0.005356452 -0.006597104 -0.011163655 0.001199313 0.002847155 0.002218697 0.005039718 0.001071118 0.001697108 -0.004866504 -0.001127727 0.004506990 -0.000005502 -0.000140356 -0.000533055 -0.000254580 -0.000254436 -0.000279275 0.003391869 -0.003137303 0.003454926 0.002405910 0.002143845 -0.001246390 -0.000539546 -0.000369964 0.004462406 -0.001856976 0.000285452 -0.003548673 -0.000706931 0.002329534 0.004801739 0.002658769 0.000670883 -0.001932935 0.000678045 0.000391548 0.002844110 -0.002454164 0.001408987 0.001987393 0.001276997 -0.003902747 -0.001220677 -0.001922256 0.003618387 -0.002989519 0.001898979 -0.002333462 -0.004295972 -0.000030928 0.001276263 0.067960287 0.010334008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.794051396706 -806.794283173237 -0.000231776532 -806.794251597025 0.000031576212 -806.794247301748 0.000004295277 -806.794252232150 -0.000004930402 -806.794252296776 -0.000000064626 -806.794252351067 -0.000000054290 -806.794252354122 -0.000000003056 -806.794252354296 -0.000000000174 -806.794252354345 -0.000000000049 -806.794252354 10 8.026608545592e+02 -4.380758201485e+03 1.519893843496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.805319 -18.756760 -10.028596 -9.954899 -9.934235 -9.932498 -9.923761 -9.922763 -9.922617 -9.922253 -9.922229 -9.921513 -9.915402 -9.915293 -9.901082 -9.899776 -9.899463 -9.888700 -9.885449 -1.003527 -0.932240 -0.796143 -0.778540 -0.741258 -0.709078 -0.695650 -0.690733 -0.676827 -0.634649 -0.610645 -0.601127 -0.566139 -0.557234 -0.523249 -0.521513 -0.494379 -0.477135 -0.458641 -0.432795 -0.428422 -0.423974 -0.418104 -0.399946 -0.389488 -0.387774 -0.380105 -0.377994 -0.371765 -0.360718 -0.357536 -0.354212 -0.349515 -0.347769 -0.333130 -0.326427 -0.321305 -0.311678 -0.305911 -0.301934 -0.294719 -0.282873 -0.259559 -0.242590 -0.231397 -0.219921 -0.210740 -0.207791 -0.107481 -0.052679 -0.033781 -0.029104 -0.027770 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0.82806 -0.68896 -0.32314 0.77678 -2.23221 -0.99426 0.55324 1.47873 0.13576 -1.35491 0.42728 -0.26506 -1.58143 0.01341 -1.82506 0.10482 -0.05483 -0.05972 0.01816 0.03556 0.10703 0.00185 -0.00323 -0.06547 0.00925 0.00441 0.03838 -0.02154 0.03358 0.00364 -0.01109 -0.06540 -0.01054 -0.00279 0.00337 -0.00862 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85932 0.94319 0.91706 0.99382 1.26783 1.16845 0.19578 0.47398 0.36756 1.13253 0.85914 0.97648 0.85540 1.29025 1.02822 1.05779 0.41810 0.38012 0.22400 1.17442 0.81378 0.76473 0.38693 0.72351 0.94639 0.86647 0.02572 0.02745 0.16787 1.17440 0.81395 0.75787 0.38867 0.91633 0.88025 0.78636 -0.12955 -0.09958 0.17288 1.17440 0.81393 0.75795 0.38281 0.91514 0.88276 0.78334 -0.12187 -0.09920 0.15843 1.17439 0.81407 0.75188 0.54742 0.90694 0.91256 0.79380 0.08352 0.18886 0.23835 1.17439 0.81407 0.75186 0.54963 0.90540 0.91364 0.79386 0.07475 0.18439 0.24712 1.17441 0.81415 0.75540 0.51671 0.93428 0.89306 0.77908 0.14528 0.00505 0.21027 1.17419 0.81432 0.72273 0.72760 0.92727 0.88470 0.92111 0.22550 0.17977 0.22379 1.17417 0.81429 0.72128 0.73760 0.92438 0.88120 0.93253 0.22288 0.17865 0.23349 1.17437 0.81395 0.75873 0.41352 0.90991 0.77337 0.91877 -0.13141 0.21336 -0.31861 1.17465 0.81389 0.80386 0.25523 0.87618 0.73684 0.82756 0.11208 0.16197 0.05700 1.17446 0.81391 0.76307 0.54951 0.92318 0.70252 0.96039 -0.01875 0.22052 0.14791 1.17434 0.81402 0.74993 0.55349 0.89300 0.78769 0.94518 0.04734 0.25392 0.13161 1.17439 0.81402 0.75319 0.55988 0.93398 0.75016 0.92429 0.10621 0.23607 0.11278 1.17441 0.81402 0.75542 0.55583 0.92265 0.74440 0.93531 0.06619 0.24493 0.16788 1.17441 0.81411 0.75536 0.53071 0.91510 0.74974 0.93972 -0.02142 0.24373 0.13448 1.17441 0.81414 0.75518 0.53145 0.92881 0.75077 0.92672 0.06372 0.24157 0.04686 1.17444 0.81415 0.75843 0.53140 0.94060 0.74118 0.91297 0.13780 0.23913 -0.01880 0.51625 0.24992 0.51612 0.25081 0.51607 0.25945 0.50705 0.25142 0.50731 0.25117 0.51153 0.26864 0.50518 0.22770 0.51160 0.26564 0.50746 0.25868 0.51004 0.23178 0.51206 0.23465 0.51699 0.25117 0.51497 0.24749 0.51544 0.25343 0.51543 0.25164 0.51519 0.25049 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.319343 -0.222027 0.102748 0.338420 0.352317 -0.411780 -0.409112 -0.227694 -0.800981 -0.820472 0.474038 0.180749 -0.236723 -0.350514 -0.364963 -0.381046 -0.235942 -0.233629 -0.231295 0.233833 0.233070 0.224476 0.241538 0.241518 0.219838 0.267116 0.222752 0.233865 0.258182 0.253292 0.231838 0.237544 0.231134 0.232932 0.234320 0.00000 -1.03804767e+00 -3.68518769e-02 5.93761723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6385 -0.0937 1.5092 3.0410 -85.9411 -109.2011 -110.7555 0.3872 0.3446 3.2781 16.0248 -7.2352 -8.7896 0.3872 0.3446 3.2781 -84.2079 3.6728 8.1846 41.8489 3.9295 -8.8808 -48.7906 0.5013 -1.4381 16.0918 -8424.0463 -839.4700 -617.7962 -4.5775 -69.5680 -37.7416 -110.1194 8.4222 -127.0538 -1828.4439 -1680.0020 -256.2834 13.3348 6.5853 -11.2905 0 -806.7942524 8.487E-9 1.864E-5 11.914057,-5.3791933,-6.5348638,0.2878853,0.2562194,2.4371694 C01 [X(C17H16O2)] -1.0380477 -0.0368519 0.5937617 @ 0.000016810 0.000119808 -0.000047653 -0.000000156 0.000004683 -0.000012229 -0.000002743 -0.000060902 0.000023623 0.000003301 -0.000013408 0.000038894 0.000000838 0.000016106 -0.000014175 0.000011725 0.000002080 -0.000013865 -0.000009776 0.000008105 -0.000012944 0.000015022 -0.000002606 -0.000005344 0.000029284 0.000022584 -0.000000966 0.000003124 -0.000015181 -0.000014314 -0.000016074 -0.000012278 0.000001748 0.000020966 -0.000028134 0.000047576 0.000008392 0.000006969 -0.000017506 -0.000027108 -0.000010942 0.000019899 0.000008563 0.000003000 0.000008196 0.000005083 0.000008495 0.000002641 -0.000009253 0.000002064 -0.000004529 -0.000001837 -0.000009338 0.000003636 0.000001909 0.000003018 0.000003452 -0.000007647 -0.000001293 0.000002126 -0.000003368 -0.000004983 0.000002411 -0.000004685 -0.000001885 0.000000334 -0.000031726 -0.000015027 -0.000009349 -0.000023106 -0.000017050 -0.000005840 0.000000197 -0.000010381 -0.000028512 0.000010405 -0.000007787 0.000007706 0.000003838 -0.000004132 0.000018986 -0.000008722 0.000005708 0.000003537 0.000002280 -0.000000786 0.000003712 0.000000652 0.000002663 -0.000003497 0.000002553 0.000007916 -0.000002409 -0.000001689 -0.000004308 0.000001259 0.000003083 0.000005452 0.000001634 -0.000000361 -0.000000633 0.000002183 0.000000224 0.000002402 -0.000000420 236.1806999999999 AuxInfo=1/0/N:9,10,19,17,18,8,6,7,15,16,13,14,4,5,11,12,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s5;;s1s2;s11;s12s13;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000230472 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:9,10,19,17,18,8,6,7,15,16,13,14,4,5,11,12,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s5;;s1s2;s11;s12s13;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31752.inp" -scrdir="/scratch/" chk=000230472-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230472 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000032 0.020062 0.006746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.539944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.4092632133 222 520 222 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:9,10,19,17,18,8,6,7,15,16,13,14,4,5,11,12,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s5;;s1s2;s11;s12s13;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356096 0.000000 1.438903 2.828978 0.000000 2.429184 3.751333 1.416340 0.000000 2.468111 3.260336 1.416256 2.496474 0.000000 3.716777 4.778402 2.419512 1.416357 2.851597 0.000000 3.740739 4.409410 2.417116 2.846611 1.417447 2.447367 0.000000 4.226873 5.052316 2.790678 2.459952 2.463000 1.412525 1.411775 0.000000 2.841567 4.197424 2.551551 1.515949 3.876331 2.562042 4.362381 3.858922 0.000000 2.920662 3.271579 2.557490 3.880163 1.514935 4.366483 2.558397 3.857459 5.104924 0.000000 4.899505 4.407896 6.250959 7.090112 6.941220 8.445538 8.323153 8.989267 6.809707 6.505474 0.000000 1.422542 1.252777 2.473129 3.453177 3.208300 4.698076 4.523522 5.132576 3.713728 3.250908 3.871111 0.000000 3.646278 2.941402 4.914193 5.795692 5.578634 7.108311 6.935421 7.600688 5.669996 5.223784 1.468017 2.468706 0.000000 2.357596 2.450412 3.717597 4.606342 4.496329 5.950187 5.866560 6.480445 4.532917 4.317501 2.543154 1.474363 1.369010 0.000000 5.257552 5.359901 6.687638 7.462794 7.460869 8.858777 8.857255 9.477750 7.057182 7.067811 1.426343 4.551225 2.545635 3.080542 0.000000 6.122654 5.200177 7.399142 8.244323 8.006875 9.561354 9.361105 10.060993 7.978172 7.485225 1.425091 4.941377 2.486526 3.788262 2.448409 0.000000 6.653147 6.717378 8.086819 8.837623 8.851400 10.240027 10.251900 10.877425 8.360268 8.404461 2.462002 5.952710 3.825683 4.485120 1.407554 2.820155 0.000000 7.359786 6.594930 8.688152 9.510365 9.319918 10.857022 10.693746 11.392681 9.154520 8.762070 2.468131 6.260340 3.792074 5.002346 2.829475 1.410154 2.448419 0.000000 7.590971 7.252969 8.994069 9.777787 9.699149 11.166979 11.099647 11.766798 9.327738 9.174089 2.850600 6.690515 4.317734 5.286848 2.450890 2.445010 1.417435 1.413968 0.000000 4.595655 5.644770 3.415458 2.171108 3.947738 1.096143 3.441236 2.180074 2.765655 5.462624 9.196660 5.562376 7.895385 6.751885 9.570928 10.308964 10.927442 11.582703 11.867534 0.000000 4.630685 5.085074 3.412914 3.942807 2.170533 3.440865 1.096200 2.178592 5.458574 2.757389 8.997532 5.300319 7.618689 6.621677 9.569371 9.978636 10.948134 11.311070 11.755956 4.347219 0.000000 5.322128 6.055340 3.886239 3.449601 3.451871 2.177282 2.176451 1.095562 4.737562 4.733492 10.072282 6.208369 8.673550 7.570760 10.573193 11.123498 11.972976 12.465015 12.857535 2.510221 2.507940 0.000000 2.709678 4.487844 2.838410 2.176627 4.199907 3.329468 4.870954 4.532048 1.104663 5.256998 6.425691 3.710654 5.433695 4.222518 6.464257 7.690068 7.720553 8.775933 8.793228 3.592374 5.946441 5.449842 0.000000 2.930709 3.711730 2.911746 2.176059 4.249316 3.259013 4.864903 4.476279 1.106392 5.341772 6.237522 3.372812 5.098508 4.141951 6.622396 7.297592 7.910376 8.487285 8.761836 3.479062 5.940240 5.370365 1.774737 0.000000 3.925402 5.202470 3.461596 2.168992 4.663264 2.661694 4.876344 4.070571 1.103120 6.006490 7.816381 4.801535 6.713323 5.608498 8.024595 8.964084 9.288018 10.114103 10.263420 2.405321 5.953206 4.757615 1.792422 1.787148 0.000000 3.110672 2.627569 2.963870 4.286625 2.166777 4.865643 3.201513 4.435806 5.397152 1.105938 6.009095 2.937876 4.689959 4.019905 6.765027 6.837776 8.089158 8.153924 8.712689 5.941375 3.385639 5.311013 5.628260 5.409548 6.346700 0.000000 3.984924 4.274263 3.457930 4.657368 2.168963 4.875911 2.666519 4.071432 5.995077 1.102898 7.469525 4.345538 6.227490 5.376146 8.022473 8.399009 9.324419 9.653794 10.074296 5.952145 2.414252 4.758116 6.178340 6.310012 6.816822 1.788949 0.000000 2.710931 3.510752 2.804031 4.176173 2.177583 4.875623 3.363918 4.558143 5.210615 1.105291 5.978036 3.124180 4.834607 3.868050 6.368146 7.047941 7.664871 8.241972 8.517251 5.951129 3.645921 5.486031 5.128238 5.484849 6.173625 1.779865 1.790804 0.000000 3.996717 2.581487 5.060548 5.950885 5.594621 7.166497 6.878556 7.569729 5.945516 5.209542 2.191680 2.618314 1.100400 2.101636 3.499431 2.651211 4.653605 4.059886 4.882641 7.963524 7.500541 8.602642 5.906816 5.272744 6.968737 4.481001 6.170623 5.026947 0.000000 2.446633 3.363490 3.884919 4.683026 4.755188 6.060884 6.115509 6.667676 4.479877 4.646026 2.871515 2.190054 2.171657 1.094029 2.870040 4.268660 4.239448 5.291651 5.283548 6.819691 6.906479 7.761636 3.916073 4.274545 5.521267 4.588074 5.676913 4.004704 3.106152 0.000000 4.666938 5.239140 6.103740 6.832680 6.931637 8.228172 8.309091 8.879993 6.408104 6.634910 2.189877 4.238888 2.790682 2.801448 1.095433 3.446261 2.166773 3.924851 3.438827 8.922492 9.055427 9.972023 5.704676 6.113197 7.358859 6.496164 7.593634 5.863256 3.872325 2.221898 0.000000 6.253942 4.927196 7.406676 8.262878 7.926181 9.509636 9.223836 9.940487 8.091570 7.389541 2.180050 4.939630 2.679024 4.047615 3.441707 1.096917 3.917069 2.175803 3.438847 10.266572 9.794117 10.969680 7.950288 7.340662 9.071961 6.614562 8.271585 7.099564 2.371178 4.753045 4.353643 0.000000 7.155815 7.513457 8.593365 9.292754 9.391045 10.695666 10.779894 11.370104 8.753985 8.978875 3.452669 6.634726 4.713502 5.163075 2.171561 3.915719 1.095565 3.440538 2.180249 11.350406 11.491819 12.461824 8.006333 8.396706 9.637398 8.774933 9.880745 8.160023 5.624539 4.709398 2.490262 5.012634 0.000000 8.289308 7.313106 9.574102 10.400530 10.159022 11.721376 11.511657 12.228047 10.061916 9.561727 3.457578 7.114989 4.660898 5.943202 3.924760 2.174971 3.442834 1.095288 2.180077 12.445735 12.094556 13.285518 9.743453 9.338975 11.010893 8.875655 10.422383 9.099655 4.733345 6.319919 5.020138 2.503889 4.347808 0.000000 8.651703 8.347528 10.063498 10.832067 10.771383 12.227777 12.175306 12.842148 10.340499 10.225478 3.946135 7.779776 5.413216 6.365798 3.442119 3.438986 2.183213 2.181314 1.095539 12.913621 12.826388 13.934386 9.770676 9.779058 11.253447 9.773953 11.107189 9.539412 5.957082 6.307501 4.339969 4.345355 2.511380 2.514557 0.000000 C17H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:9,10,19,17,18,8,6,7,15,16,13,14,4,5,11,12,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s5;;s1s2;s11;s12s13;s11;s11;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1178379 0.1339532 0.1277019 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= 10731 NPrTT= 55062 LenC2= 9013 LenP2D= 28830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.451187551035 -806.556084075786 -0.104896524751 -806.574509607156 -0.018425531370 -806.238086437045 0.336423170111 -806.767954818697 -0.529868381652 -806.788147646132 -0.020192827435 -806.793732013190 -0.005584367058 -806.794050267271 -0.000318254082 -806.794087592301 -0.000037325029 -806.794092623180 -0.000005030879 -806.794245171447 -0.000152548267 -806.794245279347 -0.000000107900 -806.794245408796 -0.000000129448 -806.794245487970 -0.000000079174 -806.794245522817 -0.000000034847 -806.794245524252 -0.000000001435 -806.794245524322 -0.000000000069 -806.794245524343 -0.000000000022 -806.794245524 18 8.026609840112e+02 -4.380758410029e+03 1.519893917280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923002. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 8.93D+02 2.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.71D+02 2.48D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.53D-01 8.21D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.47D-04 1.21D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.22D-08 2.31D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.45D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.81D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.361 2.125 154.922 -5.043 -12.331 128.378 602.863 2.722 290.192 -8.638 -50.200 257.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2181.400S Thu Jan 4 10:01:57 2018 -18.80533 -18.75678 -10.02861 -9.95489 -9.93423 -9.93250 -9.92375 -9.92275 -9.92261 -9.92224 -9.92223 -9.92151 -9.91540 -9.91529 -9.90108 -9.89977 -9.89946 -9.88870 -9.88544 -1.00353 -0.93225 -0.79614 -0.77854 -0.74126 -0.70907 -0.69565 -0.69073 -0.67683 -0.63465 -0.61064 -0.60113 -0.56614 -0.55723 -0.52325 -0.52151 -0.49438 -0.47713 -0.45864 -0.43279 -0.42842 -0.42397 -0.41810 -0.39995 -0.38949 -0.38778 -0.38011 -0.37799 -0.37176 -0.36072 -0.35753 -0.35421 -0.34952 -0.34776 -0.33313 -0.32642 -0.32130 -0.31168 -0.30591 -0.30193 -0.29472 -0.28287 -0.25957 -0.24259 -0.23141 -0.21992 -0.21074 -0.20779 -0.10749 -0.05268 -0.03378 -0.02910 -0.02777 0.02857 0.06693 0.08235 0.09392 0.09514 0.09820 0.10708 0.10814 0.11705 0.12137 0.12757 0.12970 0.13981 0.14696 0.15089 0.15656 0.16058 0.16605 0.17174 0.17624 0.17810 0.18688 0.19417 0.20167 0.21036 0.21822 0.22842 0.23215 0.24484 0.24875 0.25187 0.25979 0.26044 0.26348 0.27278 0.28058 0.28350 0.29664 0.30301 0.30906 0.31005 0.31930 0.31988 0.33360 0.33753 0.34960 0.35125 0.35569 0.36223 0.36478 0.37202 0.37666 0.37931 0.38285 0.39176 0.39560 0.40606 0.40642 0.41106 0.41543 0.41752 0.42460 0.42758 0.44105 0.44629 0.44838 0.45664 0.45984 0.46449 0.47390 0.49253 0.49661 0.51010 0.52571 0.54140 0.55121 0.55404 0.57414 0.58052 0.59905 0.62364 0.62511 0.64176 0.64866 0.65590 0.67468 0.69207 0.71500 0.71709 0.73909 0.75393 0.75560 0.80123 0.83122 0.85202 0.87371 0.88177 0.89046 0.91175 0.91592 0.93169 0.93797 0.94742 0.96622 0.97573 0.98491 1.00017 1.02306 1.04681 1.08193 1.09168 1.09435 1.10209 1.11482 1.13767 1.15479 1.16302 1.17144 1.17741 1.19983 1.25367 1.26609 1.28175 1.30155 1.32582 1.33681 1.42967 1.45062 1.47241 1.71708 1.77308 22.26166 22.31675 22.42646 22.49779 22.53847 22.55125 22.58407 22.59606 22.62926 22.63982 22.64641 22.67432 22.68006 22.69269 22.73250 22.76389 22.79873 41.54764 41.56866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.319301 -0.221969 0.102803 0.338377 0.352370 -0.411788 -0.409171 -0.227655 -0.801011 -0.820429 0.474070 0.180632 -0.236811 -0.350557 -0.364906 -0.381037 -0.235944 -0.233630 -0.231277 0.233829 0.233104 0.224462 0.241543 0.241508 0.219844 0.267106 0.222738 0.233858 0.258216 0.253354 0.231818 0.237520 0.231115 0.232915 0.234303 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 19 O O C C C C C C C C C C C C C C C C C -0.319301 -0.221969 0.102803 0.338377 0.352370 -0.177959 -0.176067 -0.003192 -0.098116 -0.096728 0.474070 0.180632 0.021405 -0.097202 -0.133088 -0.143518 -0.004829 -0.000715 0.003026 0.00000 1.03961597e+00 3.11276224e-01 -5.03964297e-01 3.52361268e+02 2.12531583e+00 1.54922449e+02 -5.04288911e+00 -1.23310466e+01 1.28378246e+02 -2.4225 -0.0005 -0.0002 0.0004 4.3355 8.2151 24.3869 25.7001 43.1900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3517 25.6062 43.1809 54.7639 92.0570 94.2252 108.4080 133.7875 154.3761 158.4997 197.9233 224.9645 240.5078 279.1993 285.3178 304.8109 310.7649 403.2992 440.2576 469.0828 490.5397 512.3233 515.7947 525.6268 541.1872 570.2916 615.1148 664.8556 668.7818 684.3347 697.7354 757.8254 774.9464 777.3066 788.2968 844.6954 848.6549 891.1651 895.5490 920.3918 930.0589 936.6513 973.0198 981.6474 986.0072 988.8085 998.7290 1015.1508 1025.7781 1043.0377 1046.9883 1049.9108 1083.4346 1086.6446 1093.0888 1146.9788 1175.0206 1176.6447 1192.0652 1218.9284 1260.4302 1277.0892 1299.5210 1304.0896 1337.6176 1375.4073 1387.7504 1397.0788 1399.8145 1430.7234 1440.6931 1455.7710 1462.8865 1464.0545 1483.5375 1486.0194 1488.5624 1582.0218 1596.8448 1608.3948 1614.8869 1626.5179 1647.9373 2981.2508 2982.2890 3062.0628 3062.8951 3090.9284 3092.2546 3099.2371 3123.0221 3125.5491 3131.1196 3133.5514 3142.9091 3153.9988 3157.6545 3163.1032 3168.8740 3.6943 5.0857 5.2470 4.9894 3.9887 5.7839 1.0492 1.8047 1.7071 2.6466 4.8970 2.9422 5.8292 2.9066 3.5702 3.7779 4.3508 2.7581 4.8857 3.3829 2.9325 3.3706 4.0200 5.3968 5.1672 5.8673 6.4329 5.2756 5.8368 4.7601 1.6687 5.2883 1.9197 1.3584 4.2573 4.9070 1.2790 1.8006 1.3118 2.5384 1.4578 5.6315 1.3385 1.3882 1.6292 6.0958 1.3108 1.2067 2.2185 1.8171 1.5400 1.5352 1.7380 1.9517 3.2697 3.5573 1.0663 1.1653 1.1315 1.6172 1.5604 3.1619 2.0084 1.5929 1.2738 6.5925 6.8665 1.2533 1.2466 2.4456 2.2850 1.8927 1.0534 1.0771 1.3122 2.2214 1.2187 5.6576 5.6726 6.2914 8.0329 10.0053 5.8643 1.0367 1.0373 1.0964 1.0975 1.0995 1.0999 1.0900 1.0856 1.0867 1.0869 1.0921 1.0916 1.0965 1.0994 1.0916 1.1015 0.0013 0.0020 0.0058 0.0088 0.0199 0.0303 0.0073 0.0190 0.0240 0.0392 0.1130 0.0877 0.1987 0.1335 0.1712 0.2068 0.2476 0.2643 0.5579 0.4386 0.4158 0.5213 0.6301 0.8785 0.8917 1.1243 1.4341 1.3740 1.5381 1.3134 0.4786 1.7894 0.6792 0.4836 1.5587 2.0629 0.5427 0.8425 0.6199 1.2669 0.7430 2.9109 0.7466 0.7881 0.9332 3.5116 0.7704 0.7327 1.3754 1.1647 0.9946 0.9971 1.2020 1.3578 2.3018 2.7573 0.8674 0.9506 0.9473 1.4157 1.4606 3.0384 1.9983 1.5961 1.3428 7.3478 7.7912 1.4412 1.4391 2.9495 2.7943 2.3633 1.3282 1.3603 1.7015 2.8902 1.5910 8.3428 8.5224 9.5892 12.3425 15.5955 9.3831 5.4288 5.4358 6.0567 6.0660 6.1892 6.1967 6.1688 6.2385 6.2547 6.2781 6.3179 6.3530 6.4265 6.4588 6.4348 6.5170 0.0729 0.6597 0.3831 0.3013 0.1619 0.2825 0.5317 3.4816 1.1959 0.1264 3.9563 0.2386 3.2389 0.5278 3.7019 3.6654 3.0580 0.0205 9.6372 0.7028 13.8432 0.9725 2.6854 11.5847 0.5878 16.1562 0.2296 3.4679 0.3376 2.1804 43.0430 0.5648 60.6071 50.8932 25.0704 20.2239 0.3767 10.2108 0.0648 4.5563 0.0612 93.7553 0.9165 0.2752 13.0016 4.6125 6.2426 38.3706 0.9599 4.2105 8.7015 3.5969 179.3668 182.8090 565.8921 62.7145 2.2423 1.4427 13.3595 34.8814 0.2963 15.6739 30.1554 77.5369 19.0353 3.6530 16.8474 12.8117 7.6159 10.4666 16.5729 0.4269 34.1285 3.0100 44.3912 12.6407 53.8634 9.9151 7.4075 73.2953 6.8096 269.2249 123.9281 30.7444 16.0429 15.6323 12.3964 25.3853 31.0594 2.0482 0.0622 4.9295 0.4698 24.7932 10.0197 32.5327 39.6639 6.6909 30.1797 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 -0.01 0.08 0.03 0.00 0.00 -0.01 0.01 -0.03 0.07 0.00 0.01 -0.08 0.01 -0.04 0.07 0.00 0.00 -0.08 0.01 -0.03 0.00 0.01 -0.04 0.16 0.01 0.04 -0.15 0.00 0.01 0.01 0.00 0.03 0.01 0.00 0.05 0.03 0.00 0.00 -0.01 0.00 -0.17 -0.10 -0.01 0.16 0.11 0.00 -0.19 -0.12 -0.01 0.13 0.09 0.00 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