Gaussian 09 GINC-KIMIK2068 CBGUSER 000186441 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.15749999999986 0 1 AuxInfo=1/0/N:11,8,19,18,10,7,17,16,12,9,6,15,14,20,13,2,4,5,3,1/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17710.inp" -scrdir="/scratch/" chk=000186441.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 000186441 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 16 16 16 16 16 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 1 1 1 1 15.9949146 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 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 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 0 1 1 1 1 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 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 R37 R38 R39 R40 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 9 13 12 35 13 20 40 20 7 8 9 21 10 22 23 11 24 25 26 27 12 28 29 30 31 32 33 34 14 15 16 17 20 18 36 19 37 19 38 39 1.4678 1.3672 1.4375 0.9774 1.209 1.3739 0.9985 1.2094 1.5397 1.543 1.5358 1.1207 1.5309 1.1132 1.1076 1.5261 1.1078 1.1098 1.1051 1.1046 1.5312 1.1126 1.1055 1.0959 1.0957 1.0966 1.1078 1.1044 1.4974 1.4051 1.3997 1.4016 1.4871 1.3995 1.0924 1.3986 1.0933 1.3971 1.0911 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 9 12 20 7 7 7 8 8 9 6 6 6 10 10 22 6 6 6 11 11 24 1 1 1 6 6 26 7 7 7 12 12 28 8 8 8 30 30 31 2 2 2 10 10 33 1 1 3 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 35 40 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 10 33 34 33 34 34 3 14 14 15 16 16 17 20 20 18 36 36 19 37 37 19 38 38 18 39 39 5 15 15 118.051 110.2326 112.3626 110.0427 112.0752 108.383 110.674 108.7633 106.771 112.858 109.7493 109.3573 109.599 109.5741 105.435 112.6769 109.7006 109.1271 109.3304 110.049 105.7206 109.6601 109.5058 101.587 112.4651 112.452 110.6096 110.7588 110.0198 111.1208 108.9853 109.9267 105.897 111.7894 111.8826 110.8981 107.6488 107.2578 107.1169 110.5065 108.7236 102.7307 111.9123 112.7528 109.7785 123.4623 108.8674 127.5804 121.5396 118.5197 119.9019 119.858 121.3204 118.8041 119.9882 119.7611 120.25 120.0075 119.6039 120.3874 120.1502 119.7405 120.1092 120.0739 119.7818 120.1443 119.908 110.381 129.6738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 13 13 13 9 9 35 35 35 40 40 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 1 1 3 3 13 13 16 16 13 13 15 15 14 14 20 20 14 14 17 17 14 14 36 36 15 15 37 37 16 16 38 38 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 13 13 12 12 12 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 6 26 27 3 14 10 33 34 5 15 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 2 33 34 2 33 34 2 33 34 15 16 15 16 17 20 17 20 18 36 18 36 19 37 19 37 4 5 4 5 19 38 19 38 18 39 18 39 17 39 17 39 104.1192 -19.7319 -136.7215 4.7982 -178.4177 58.0113 -65.1821 178.5305 2.777 -179.2327 173.6294 -63.815 51.3897 -62.7636 59.792 174.9967 54.8103 177.366 -67.4293 -161.6163 -39.5659 75.8248 73.9641 -163.9855 -48.5948 -43.0306 79.0198 -165.5896 -62.2968 59.8046 -174.5324 60.9553 -176.9433 -51.2803 179.171 -58.7277 66.9354 178.6271 58.0701 -58.8833 55.9874 -64.5696 178.477 -59.255 -179.812 63.2346 59.3386 -61.4867 178.9841 -62.9205 176.2542 56.725 -178.6214 60.5533 -58.9759 -171.6206 -50.2981 74.0495 -50.4505 70.8719 -164.7804 65.1972 -173.4803 -49.1327 124.2 -58.0657 -59.1855 118.5488 175.9838 -5.5523 -1.7197 176.7441 -176.7206 3.579 1.0519 -178.6485 1.2225 -178.3812 -177.2799 3.1164 138.5201 -43.7433 -43.0002 134.7363 0.1164 -179.9855 179.8152 -0.2867 -0.0557 179.9669 179.5448 -0.4325 -0.6169 179.3604 179.4854 -0.5374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11531 LenP2D= 36676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.45D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00292 0.00318 0.00342 0.00377 0.00565 0.00848 0.00923 0.01002 0.01189 0.01714 0.01766 0.02031 0.02071 0.02085 0.02091 0.02103 0.02110 0.02113 0.02945 0.03181 0.03376 0.03410 0.03593 0.04023 0.04714 0.04750 0.04789 0.04838 0.04927 0.05163 0.05369 0.05460 0.05570 0.05708 0.06017 0.06335 0.08140 0.08579 0.08671 0.08750 0.11530 0.11731 0.12082 0.12331 0.12509 0.13781 0.13941 0.15690 0.15896 0.15921 0.15991 0.15999 0.16000 0.16001 0.16027 0.16141 0.17288 0.19657 0.21834 0.22008 0.22013 0.22413 0.22565 0.22830 0.23018 0.24288 0.24513 0.24815 0.24995 0.25269 0.25814 0.28577 0.29023 0.29370 0.29542 0.29776 0.30034 0.31436 0.31968 0.32295 0.32360 0.32618 0.32677 0.32825 0.32860 0.32917 0.33087 0.33135 0.33215 0.33437 0.34079 0.34195 0.34221 0.34420 0.34514 0.34609 0.34698 0.34742 0.36061 0.39781 0.41573 0.42701 0.45346 0.45646 0.45987 0.46319 0.48021 0.50134 0.50543 0.51730 0.60433 0.85737 1.00475 RFO step: Lambda=-1.02836185D-08. 1 2 0.00030570 0.00000006 0.00000003 0.00000001 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 R37 R38 R39 R40 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.83604 2.63318 2.78921 1.87258 2.36746 2.64975 1.88066 2.36682 2.93482 2.93725 2.91251 2.10527 2.92171 2.09449 2.09660 2.91883 2.09422 2.09264 2.08442 2.08293 2.91013 2.09388 2.09495 2.09191 2.08904 2.08876 2.09549 2.08595 2.84173 2.69495 2.67366 2.67762 2.82262 2.66901 2.06688 2.66659 2.06604 2.66961 2.06941 2.06898 2.05266 1.88319 1.89940 1.93238 1.96290 1.88763 1.95993 1.88380 1.83134 2.01072 1.90772 1.87881 1.90651 1.89935 1.85425 2.00429 1.88144 1.89775 1.90130 1.91404 1.85940 1.92081 1.89164 1.82460 1.95814 1.94632 1.91693 1.94669 1.91661 1.92770 1.88913 1.90407 1.87794 1.94129 1.95424 1.93277 1.88311 1.87889 1.87021 1.96035 1.93136 1.81623 1.91366 1.93746 1.90241 2.17203 1.93087 2.17843 2.12526 2.06923 2.08293 2.08723 2.11244 2.07855 2.10604 2.07415 2.10290 2.10479 2.07190 2.10638 2.09373 2.09061 2.09881 2.09091 2.09250 2.09971 2.12329 1.95374 2.20497 1.94148 -0.20578 -2.24956 0.06281 3.14144 1.05634 -1.08867 -3.12974 0.00618 3.09858 2.98624 -1.14297 0.86393 -1.08848 1.06549 3.07239 0.92564 3.07961 -1.19668 -3.00900 -0.88646 1.12276 1.06408 -3.09657 -1.08735 -0.94606 1.17647 -3.09749 -1.12938 0.97836 3.13715 1.06420 -3.11124 -0.95246 3.10596 -1.06948 1.08930 -3.10083 1.08814 -0.98024 1.02774 -1.06647 -3.13486 -0.98965 -3.08386 1.13094 0.95656 -1.15190 3.04513 -1.15512 3.01960 0.93344 3.09927 0.99081 -1.09535 -3.09763 -0.94268 1.16027 -0.98729 1.16765 -3.01259 1.05133 -3.07691 -0.97397 2.44380 -0.81379 -0.76102 2.26456 2.98447 -0.26498 -0.04023 2.99350 -3.00132 0.12554 0.02714 -3.12918 0.02165 -3.13627 -3.01419 0.11108 2.72513 -0.46845 -0.52380 2.56581 0.00503 3.13752 -3.12160 0.01089 0.01059 3.13988 -3.11435 0.01494 -0.02401 3.12994 3.12673 -0.00251 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00003 0.00006 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00007 -0.00004 -0.00008 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00012 0.00009 0.00012 0.00007 0.00020 -0.00021 -0.00025 -0.00025 0.00000 -0.00002 0.00044 0.00039 0.00041 0.00047 0.00042 0.00044 0.00045 0.00040 0.00042 -0.00001 -0.00004 -0.00004 0.00000 -0.00004 -0.00004 -0.00001 -0.00005 -0.00004 -0.00016 -0.00015 -0.00011 -0.00013 -0.00012 -0.00008 -0.00013 -0.00013 -0.00009 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00009 0.00007 0.00008 0.00012 0.00010 0.00011 0.00011 0.00009 0.00010 -0.00011 -0.00006 -0.00008 -0.00015 -0.00010 -0.00012 -0.00012 -0.00007 -0.00009 0.00016 0.00010 0.00029 0.00023 -0.00013 -0.00009 -0.00007 -0.00003 0.00009 0.00008 0.00003 0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00003 0.00004 0.00000 0.00002 0.00003 0.00005 -0.00003 -0.00006 -0.00004 -0.00007 2.83603 2.63316 2.78921 1.87258 2.36745 2.64975 1.88066 2.36681 2.93479 2.93726 2.91254 2.10528 2.92168 2.09448 2.09660 2.91882 2.09422 2.09264 2.08442 2.08293 2.91013 2.09388 2.09496 2.09191 2.08904 2.08876 2.09550 2.08595 2.84172 2.69497 2.67366 2.67761 2.82262 2.66901 2.06688 2.66659 2.06605 2.66961 2.06941 2.06898 2.05261 1.88322 1.89941 1.93240 1.96286 1.88762 1.95996 1.88378 1.83134 2.01067 1.90775 1.87887 1.90647 1.89936 1.85423 2.00430 1.88142 1.89775 1.90128 1.91405 1.85941 1.92089 1.89161 1.82452 1.95815 1.94633 1.91696 1.94668 1.91657 1.92770 1.88915 1.90409 1.87794 1.94128 1.95426 1.93277 1.88312 1.87889 1.87019 1.96035 1.93139 1.81622 1.91367 1.93742 1.90240 2.17201 1.93089 2.17844 2.12526 2.06923 2.08292 2.08723 2.11245 2.07855 2.10603 2.07413 2.10292 2.10479 2.07190 2.10638 2.09374 2.09061 2.09880 2.09091 2.09249 2.09971 2.12329 1.95374 2.20497 1.94159 -0.20569 -2.24944 0.06287 -3.14154 1.05614 -1.08892 -3.12999 0.00618 3.09855 2.98668 -1.14259 0.86434 -1.08801 1.06591 3.07283 0.92609 3.08001 -1.19626 -3.00901 -0.88650 1.12272 1.06407 -3.09661 -1.08739 -0.94608 1.17642 -3.09754 -1.12954 0.97821 3.13704 1.06407 -3.11136 -0.95254 3.10582 -1.06961 1.08922 -3.10091 1.08807 -0.98031 1.02769 -1.06652 -3.13490 -0.98967 -3.08388 1.13093 0.95665 -1.15183 3.04521 -1.15501 3.01970 0.93355 3.09938 0.99090 -1.09525 -3.09773 -0.94274 1.16018 -0.98744 1.16755 -3.01271 1.05121 -3.07698 -0.97406 2.44396 -0.81369 -0.76074 2.26479 2.98434 -0.26507 -0.04030 2.99347 -3.00123 0.12562 0.02717 -3.12916 0.02170 -3.13625 -3.01417 0.11106 2.72512 -0.46849 -0.52377 2.56581 0.00505 3.13755 -3.12156 0.01094 0.01059 3.13990 -3.11432 0.01499 -0.02405 3.12988 3.12668 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.001347 0.000306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.733707e-08 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 R37 R38 R39 R40 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 9 13 12 35 13 20 40 20 7 8 9 21 10 22 23 11 24 25 26 27 12 28 29 30 31 32 33 34 14 15 16 17 20 18 36 19 37 19 38 39 1.5008 1.3934 1.476 0.9909 1.2528 1.4022 0.9952 1.2525 1.553 1.5543 1.5412 1.1141 1.5461 1.1084 1.1095 1.5446 1.1082 1.1074 1.103 1.1022 1.54 1.108 1.1086 1.107 1.1055 1.1053 1.1089 1.1038 1.5038 1.4261 1.4148 1.4169 1.4937 1.4124 1.0937 1.4111 1.0933 1.4127 1.0951 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 9 12 20 7 7 7 8 8 9 6 6 6 10 10 22 6 6 6 11 11 24 1 1 1 6 6 26 7 7 7 12 12 28 8 8 8 30 30 31 2 2 2 10 10 33 1 1 3 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 35 40 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 10 33 34 33 34 34 3 14 14 15 16 16 17 20 20 18 36 36 19 37 37 19 38 38 18 39 39 5 15 15 117.6087 107.8991 108.8276 110.7172 112.4657 108.153 112.2956 107.9341 104.928 115.2059 109.3045 107.648 109.2347 108.8245 106.2407 114.8373 107.7986 108.7333 108.9366 109.6662 106.5355 110.0546 108.3833 104.5421 112.1934 111.5159 109.8322 111.5374 109.8136 110.449 108.239 109.0952 107.5978 111.2278 111.9696 110.7397 107.8941 107.6524 107.1552 112.3195 110.659 104.0622 109.6447 111.0083 108.9998 124.4479 110.6305 124.8149 121.7683 118.5583 119.343 119.5894 121.0339 119.0924 120.667 118.8401 120.4875 120.5954 118.7111 120.6867 119.9621 119.7832 120.2527 119.8005 119.8915 120.3043 121.6555 111.9413 126.3352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 13 13 13 9 9 35 35 35 40 40 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 1 1 3 3 13 13 16 16 13 13 15 15 14 14 20 20 14 14 17 17 14 14 36 36 15 15 37 37 16 16 38 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 13 13 12 12 12 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 6 26 27 3 14 10 33 34 5 15 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 2 33 34 2 33 34 2 33 34 15 16 15 16 17 20 17 20 18 36 18 36 19 37 19 37 4 5 4 5 19 38 19 38 18 39 18 39 17 39 17 111.2385 -11.7901 -128.8904 3.5986 -180.0085 60.524 -62.3762 -179.3211 0.354 177.5353 171.0992 -65.4875 49.4993 -62.3654 61.0479 176.0347 53.0351 176.4484 -68.5648 -172.4029 -50.7906 64.3292 60.9672 -177.4204 -62.3006 -54.2054 67.4069 -177.4733 -64.7087 56.0561 179.7454 60.974 -178.2611 -54.5719 177.9582 -61.2769 62.4123 -177.6644 62.3461 -56.1639 58.8853 -61.1042 -179.6141 -56.7025 -176.692 64.798 54.8071 -65.9989 174.473 -66.1838 173.0102 53.4821 177.5751 56.7691 -62.759 -177.4808 -54.0114 66.4784 -56.5677 66.9017 -172.6085 60.2365 -176.2941 -55.8042 140.0197 -46.6269 -43.6034 129.75 170.9974 -15.1822 -2.3052 171.5151 -171.9633 7.1931 1.555 -179.2887 1.2405 -179.695 -172.7004 6.3642 156.1382 -26.8404 -30.0113 147.0101 0.2882 179.7666 -178.8542 0.6241 0.6068 179.9017 -178.4392 0.8558 -1.3758 179.3322 179.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:11,8,19,18,10,7,17,16,12,9,6,15,14,20,13,2,4,5,3,1/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.643843 0.000000 2.270223 4.212113 0.000000 5.208347 5.226389 4.104179 0.000000 3.763033 4.152624 3.229775 2.237697 0.000000 2.455635 4.991777 3.646421 6.398165 4.364166 0.000000 2.985957 3.784010 3.404987 5.379717 3.244701 1.539668 0.000000 2.947014 6.286369 4.725983 6.939682 4.867174 1.543024 2.525853 0.000000 1.467797 5.298895 2.740834 6.192808 4.510768 1.535850 2.550848 2.532413 0.000000 3.690427 2.439917 3.163741 5.387740 3.565242 2.558408 1.530903 3.904906 3.087143 0.000000 3.813531 7.508927 5.764519 8.353483 6.345650 2.554514 3.874405 1.526081 3.174574 5.073353 0.000000 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1.17449 0.81374 0.80176 0.25329 0.89612 0.80483 0.79729 0.09189 0.09068 0.14724 1.17429 0.81376 0.75677 0.44294 0.89804 0.88777 0.84031 -0.04544 -0.05713 0.06565 1.17427 0.81380 0.75493 0.44450 0.91327 0.87080 0.85224 -0.07825 0.00203 0.09346 1.17436 0.81399 0.75587 0.53900 0.91401 0.88129 0.83050 0.04278 0.16676 0.23087 1.17437 0.81398 0.75649 0.54370 0.90059 0.89471 0.82592 0.03156 0.16061 0.22805 1.17440 0.81411 0.75882 0.51148 0.92271 0.88397 0.80957 0.06611 0.13865 0.14031 1.17439 0.81412 0.75759 0.51459 0.93622 0.86955 0.81476 0.15262 0.04123 0.14715 1.17453 0.81372 0.80665 0.24553 0.88094 0.84040 0.76442 0.12763 0.10100 0.17299 0.50994 0.30567 0.50812 0.23453 0.51447 0.28323 0.51471 0.28072 0.51112 0.26358 0.51006 0.24041 0.51604 0.26519 0.51061 0.25874 0.51506 0.27700 0.51522 0.26935 0.51745 0.26703 0.51470 0.26210 0.51537 0.25162 0.51853 0.27760 0.49577 0.17375 0.51417 0.22576 0.51257 0.22035 0.51664 0.24109 0.51658 0.24051 0.46825 0.14387 -4.0442 2.7867 -0.7674 4.9710 -114.5667 -118.6593 -117.8748 11.1531 1.7532 8.8337 2.4669 -1.6257 -0.8412 11.1531 1.7532 8.8337 -188.5139 5.4311 49.3282 -78.5140 77.6220 -5.7363 -24.8321 -3.2555 4.4520 -7.1489 -4474.5884 -2803.3239 -717.0187 -12.3999 -32.3233 1.2790 45.9039 -25.9999 -39.4509 -1458.1625 -873.2133 -527.0806 63.2544 -21.3234 -54.6208 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 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:11,8,19,18,10,7,17,16,12,9,6,15,14,20,13,2,4,5,3,1/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.931556 0.000000 2.342230 4.740179 0.000000 5.487484 5.857395 4.188219 0.000000 3.848212 4.226983 2.939067 2.319083 0.000000 2.492798 5.120304 3.817809 6.920080 4.748901 0.000000 3.055713 3.869737 3.667136 6.027183 3.728615 1.553039 0.000000 3.014495 6.403869 4.925698 7.599057 5.483707 1.554326 2.556509 0.000000 1.500766 5.504599 2.814234 6.498639 4.615258 1.541233 2.572287 2.570802 0.000000 3.803926 2.505288 3.458378 5.891716 3.724073 2.616779 1.546103 3.964078 3.159047 0.000000 3.709598 7.700910 5.808531 8.833229 6.827374 2.611228 3.960777 1.544578 3.135316 5.207504 0.000000 4.932014 1.475984 4.247715 5.514343 3.488771 3.967029 2.551488 5.097520 4.577680 1.539973 6.484231 0.000000 1.393418 5.494903 1.252804 4.283097 2.948418 3.474426 3.523342 4.238332 2.476320 3.844849 5.082895 4.701533 0.000000 2.383180 6.519938 2.445824 3.697278 3.022877 4.655799 4.609524 5.067743 3.788179 5.089020 5.883714 5.692899 1.503779 0.000000 3.623786 6.454959 3.089007 2.400487 2.452876 5.601887 5.188269 6.049116 4.937470 5.506642 7.049723 5.733947 2.559938 1.426107 0.000000 2.855493 7.858510 3.552496 4.839200 4.391573 5.283737 5.562334 5.404583 4.304431 6.227269 5.907048 6.975211 2.509449 1.414838 2.452153 0.000000 4.792052 7.753926 4.423426 2.785874 3.633258 6.877582 6.508985 7.148418 6.198612 6.901855 8.063944 7.051254 3.843979 2.457042 1.416935 2.819522 0.000000 4.242032 8.950505 4.762167 5.039640 5.139536 6.616726 6.804247 6.605998 5.707317 7.484223 7.083067 8.085856 3.813662 2.456630 2.834402 1.412380 2.443018 0.000000 5.043905 8.905929 5.112385 4.189470 4.837086 7.318263 7.217679 7.396405 6.524281 7.777679 8.084914 8.122025 4.335192 2.839570 2.456466 2.446122 1.411100 1.412698 0.000000 4.127164 5.300790 3.104773 1.402188 1.252467 5.569150 4.771151 6.212849 5.161976 4.820934 7.431489 4.696644 3.006931 2.541883 1.493665 3.825002 2.509349 4.321300 3.809413 0.000000 3.415903 5.212417 4.488797 7.815957 5.628364 1.114061 2.175122 2.173354 2.121594 2.800510 2.798793 4.221941 4.354038 5.645625 6.606568 6.259500 7.914642 7.623483 8.362599 6.504328 0.000000 2.716853 4.140410 3.326734 5.125079 2.843276 2.185972 1.108354 2.836077 2.823545 2.178980 4.309122 2.780504 2.978855 3.799609 4.239994 4.810994 5.510839 5.954012 6.256392 3.838378 3.092329 0.000000 4.009223 4.147685 4.756156 6.715398 4.399045 2.165087 1.109471 2.680447 3.506130 2.174476 4.112068 2.757018 4.561325 5.524209 6.012238 6.433745 7.268988 7.612661 7.986758 5.513290 2.534223 1.774034 0.000000 3.988509 6.408091 5.708490 8.057539 5.857210 2.167285 2.692817 1.108214 3.506092 4.115792 2.173671 5.047350 5.096489 5.892433 6.722431 6.321549 7.814828 7.464721 8.150189 6.713926 2.525416 3.076675 2.342537 0.000000 2.669634 6.636065 4.720759 6.958871 4.978619 2.178947 2.817543 1.107379 2.822504 4.300662 2.182491 5.274812 3.825324 4.363876 5.291185 4.624559 6.278594 5.721498 6.470985 5.577650 3.085502 2.645657 3.037864 1.775663 0.000000 2.124403 4.915109 2.323477 6.312417 4.522995 2.208251 2.824052 3.540842 1.103025 2.823364 4.137138 4.246856 2.512334 3.992836 5.019818 4.693955 6.349177 6.096177 6.805973 5.079309 2.486884 3.162576 3.847067 4.355158 3.839093 0.000000 2.073149 6.517259 3.609294 7.402802 5.632530 2.199192 3.535655 2.799488 1.102242 4.162631 2.771258 5.628951 3.192093 4.357603 5.647923 4.553603 6.805513 5.930919 6.929079 6.068993 2.484321 3.832893 4.345188 3.820396 3.143198 1.804595 0.000000 3.383261 2.716205 2.516195 5.383132 3.414629 2.893742 2.186216 4.349493 2.850819 1.108033 5.471456 2.160408 3.157083 4.484200 4.938898 5.647661 6.354381 6.916936 7.218408 4.336500 3.169112 2.521321 3.093881 4.746764 4.579774 2.222119 3.860231 0.000000 4.479323 2.758420 4.227229 6.947663 4.821644 2.856756 2.194787 4.237857 3.501413 1.108602 5.293647 2.171984 4.680281 6.025067 6.544514 7.084913 7.950059 8.395722 8.777507 5.900409 2.586165 3.103459 2.550168 4.301854 4.815765 3.086954 4.334930 1.788712 0.000000 4.380982 7.751517 6.256417 9.536760 7.455288 2.850926 4.246405 2.202123 3.458151 5.297022 1.106994 6.636400 5.710678 6.685123 7.860538 6.787120 8.953759 8.024559 9.031900 8.143530 2.583999 4.832843 4.326814 2.569672 3.110591 4.285495 3.008273 5.612183 5.149223 0.000000 3.306806 8.031685 5.473579 8.675192 6.836715 2.946487 4.389879 2.210288 2.890801 5.533273 1.105470 6.885386 4.692749 5.433085 6.715951 5.271403 7.670813 6.443147 7.559522 7.281736 3.237886 4.615280 4.777939 3.107296 2.529716 3.897850 2.240930 5.579194 5.687769 1.788718 0.000000 4.518831 8.558575 6.722483 9.452435 7.486278 3.558532 4.741218 2.194682 4.160992 6.099108 1.105326 7.268477 5.887656 6.500218 7.620100 6.394504 8.518648 7.437699 8.444896 8.059184 3.788870 4.983250 4.723265 2.479455 2.549336 5.198257 3.804382 6.437355 6.219627 1.785852 1.778942 0.000000 4.733186 2.136126 4.005741 4.552718 2.547174 4.231101 2.746990 5.200899 4.726112 2.179296 6.666368 1.108887 4.333898 5.079319 4.917346 6.405228 6.162893 7.396889 7.296824 3.777951 4.739130 2.513423 3.024913 5.205241 5.141804 4.500939 5.821643 2.537995 3.090188 6.992216 7.006285 7.383534 0.000000 5.646431 2.046636 5.261663 6.351084 4.304989 4.298422 2.865956 5.239480 5.203512 2.192898 6.638740 1.103837 5.593465 6.547608 6.589810 7.780762 7.865445 8.878358 8.920111 5.549421 4.438033 3.223845 2.622548 4.952867 5.496886 5.004814 6.205018 3.087061 2.495678 6.726891 7.197829 7.328789 1.801413 0.000000 5.649434 0.990925 4.129377 5.340564 3.916743 5.215163 4.092216 6.581731 5.315432 2.681725 7.826380 2.014818 5.034643 6.050210 5.966217 7.398917 7.259412 8.472400 8.411516 4.846029 5.374172 4.253675 4.600282 6.746839 6.750415 4.602071 6.316783 2.470328 3.051783 7.919523 8.022642 8.737993 2.403122 2.872678 0.000000 2.578195 8.155824 3.757717 5.806600 5.085811 4.961356 5.542002 4.996996 3.876018 6.285950 5.240754 7.238963 2.689621 2.165859 3.438245 1.093746 3.913215 2.181420 3.440489 4.700503 5.854745 4.956627 6.416019 6.002172 4.319968 4.373755 3.877094 5.724578 7.021542 6.089130 4.472800 5.734782 6.811038 8.011886 7.724150 0.000000 5.734313 7.969081 5.143509 2.428825 3.870445 7.674048 7.130627 7.978320 7.090500 7.423954 8.988573 7.358697 4.718518 3.440740 2.165966 3.912667 1.093302 3.438911 2.182014 2.693645 8.705636 6.102759 7.828099 8.560132 7.106667 7.179380 7.771067 6.910656 8.501026 9.871843 8.660986 9.429853 6.390599 8.145489 7.480857 5.006330 0.000000 4.911430 9.960804 5.660538 6.108031 6.210826 7.264741 7.615564 7.109465 6.322364 8.376685 7.383958 9.064938 4.680470 3.445160 3.929449 2.174986 3.437526 1.095087 2.180311 5.415367 8.240293 6.813540 8.400453 7.997141 6.225713 6.784845 6.377237 7.820234 9.240781 8.340340 6.657012 7.642772 8.411609 9.834397 9.488639 2.511277 4.348778 0.000000 6.114445 9.888849 6.179975 4.829394 5.761607 8.378222 8.265990 8.382775 7.600768 8.839870 9.033541 9.122144 5.428880 3.934399 3.446051 3.440296 2.174810 2.180674 1.094858 4.680540 9.431470 7.280483 8.998343 9.112380 7.419573 7.895636 7.970853 8.290921 9.852244 10.008948 8.495421 9.323415 8.254304 9.901457 9.390917 4.349261 2.514747 2.516876 0.000000 5.982399 5.336677 4.577432 0.995205 2.383914 7.105847 6.038001 7.859448 6.837790 5.747332 9.182662 5.125571 4.821463 4.461747 3.258783 5.693992 3.748546 5.984076 5.158433 1.963990 7.937502 5.201248 6.636066 8.211376 7.295832 6.585770 7.814339 5.331297 6.776458 9.825594 9.123898 9.819631 4.151719 5.905313 4.876122 6.614975 3.332378 7.061274 5.784894 0.000000 0.3843646 0.2444638 0.1653739 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11393 LenP2D= 35976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -958.034780216406 -957.924435937028 0.110344279378 -958.342278168653 -0.417842231625 -958.374698599663 -0.032420431010 -958.478723170846 -0.104024571183 -958.497104616201 -0.018381445355 -958.499247010754 -0.002142394553 -958.499401760155 -0.000154749401 -958.499469178721 -0.000067418566 -958.499472463251 -0.000003284530 -958.499494477523 -0.000022014272 -958.499496556513 -0.000002078990 -958.499495633241 0.000000923272 -958.499496961312 -0.000001328071 -958.499496991246 -0.000000029934 -958.499496993280 -0.000000002035 -958.499496993327 -0.000000000046 -958.499496993310 0.000000000017 -958.499496993 18 9.549185545382e+02 -5.506524308820e+03 1.960053129662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59111255e+00 1.09639185e+00 -3.01923576e-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 36 37 38 39 40 8 8 8 8 8 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 1 1 1 1 -0.006180335 0.013188813 -0.008938601 0.015017499 -0.023703974 0.010773826 0.023393317 -0.052523735 0.036713641 -0.017055175 -0.025276644 0.002633825 0.060356830 0.020386110 -0.017874090 0.005317130 0.001515911 -0.005623538 -0.004904784 -0.000110042 0.001506022 -0.002184276 0.000142011 -0.003575828 0.007267393 0.008745569 0.007534343 -0.001408590 -0.001516622 -0.001425432 -0.001441907 0.005579951 -0.003305419 -0.001317198 0.000691325 -0.002871415 -0.029316399 0.033742346 -0.029280151 0.008707145 0.000586282 0.000971805 0.004347636 -0.005751284 0.000421633 0.000263706 0.008310165 0.004530610 -0.005813481 -0.007486866 -0.005615359 -0.005752726 0.009402809 0.004711187 -0.010075658 -0.003102357 -0.005434811 -0.046033058 -0.010335942 0.013163286 -0.004734263 -0.000253865 -0.000860180 0.005250822 0.001287340 0.001205556 0.001636390 0.001497771 0.000576468 0.001419942 -0.000787102 0.001255847 0.001531031 -0.000304962 0.000658437 -0.000087928 0.002004610 -0.000404197 0.006952396 -0.001033805 0.001396357 0.000738988 -0.002459268 -0.004620423 0.003026208 -0.000288388 -0.001615813 0.006771906 -0.000466762 0.001310886 -0.003052454 0.002466819 0.005424666 -0.001504667 0.004635334 -0.003894231 0.001850691 0.006655511 -0.003729275 -0.001877883 0.004821356 -0.003068265 -0.007593433 0.001912101 0.007331115 0.000759571 0.000384997 0.000852431 0.000586767 -0.000086614 -0.000222797 -0.001876377 0.001779058 0.000862775 -0.002577318 -0.000048998 -0.001102317 -0.000407457 0.005801043 -0.000372574 0.060356830 0.012231612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.519429565828 -958.519437953310 -0.000008387482 -958.519437880664 0.000000072645 -958.519437980949 -0.000000100285 -958.519437993322 -0.000000012373 -958.519437996718 -0.000000003397 -958.519437996801 -0.000000000082 -958.519437996805 -0.000000000004 -958.519437996805 0.000000000000 -958.519437997 9 9.539016640603e+02 -5.425286224058e+03 1.920146350513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.821261 -18.810148 -18.777418 -18.766418 -18.735555 -10.051529 -10.038904 -9.952246 -9.951430 -9.950926 -9.935751 -9.935170 -9.934440 -9.934107 -9.917805 -9.907126 -9.889999 -9.884525 -9.883884 -9.876478 -1.027991 -1.010981 -0.947293 -0.935420 -0.899830 -0.811496 -0.744212 -0.723611 -0.716485 -0.685044 -0.661662 -0.628995 -0.614060 -0.584998 -0.567085 -0.560320 -0.529556 -0.517542 -0.501693 -0.480983 -0.469550 -0.444735 -0.439251 -0.432744 -0.426269 -0.420114 -0.411066 -0.408464 -0.403791 -0.397215 -0.386562 -0.380688 -0.366613 -0.361138 -0.358470 -0.352516 -0.345634 -0.338667 -0.335004 -0.333200 -0.319329 -0.310805 -0.299269 -0.290714 -0.289958 -0.286340 -0.276276 -0.271882 -0.258422 -0.255889 -0.253606 -0.248526 -0.244596 -0.232921 -0.194433 -0.107755 -0.076293 -0.034453 -0.018626 0.029905 0.043195 0.060577 0.077181 0.087774 0.092894 0.097637 0.103859 0.117037 0.120214 0.121311 0.124292 0.126961 0.133567 0.142747 0.145699 0.151461 0.158154 0.160216 0.161637 0.172267 0.175546 0.184332 0.190549 0.192726 0.195443 0.208027 0.211088 0.212955 0.220780 0.230803 0.234908 0.240528 0.245067 0.251175 0.252996 0.255233 0.264325 0.271208 0.274749 0.282855 0.284739 0.288233 0.303119 0.311430 0.316550 0.328024 0.334198 0.337653 0.339745 0.345745 0.349077 0.356538 0.362896 0.365920 0.374061 0.377944 0.383496 0.389142 0.398038 0.403647 0.410106 0.419154 0.425562 0.434517 0.436176 0.446229 0.454755 0.468826 0.476306 0.495757 0.499456 0.505153 0.517789 0.524004 0.535566 0.537289 0.555501 0.577785 0.591095 0.602694 0.603414 0.617042 0.623614 0.637132 0.648397 0.673554 0.692728 0.694260 0.709827 0.733793 0.757099 0.767329 0.800973 0.814359 0.837186 0.844993 0.855462 0.873048 0.877685 0.883283 0.896345 0.904204 0.915803 0.932100 0.941315 0.947925 0.969820 0.983674 1.000443 1.024411 1.036399 1.048102 1.062782 1.069973 1.082686 1.090093 1.092234 1.117577 1.125224 1.129185 1.152022 1.153347 1.178860 1.183415 1.194622 1.213157 1.250511 1.258212 1.276283 1.284648 1.318071 1.338720 1.368095 1.452855 1.507359 1.582172 1.672455 1.689247 1.748268 1.795431 22.249590 22.461232 22.465089 22.516592 22.553608 22.555728 22.573993 22.592372 22.633864 22.653832 22.662232 22.675324 22.678379 22.699525 22.757593 41.441629 41.508059 41.511886 41.532740 41.573577 29.116136 29.115634 29.116454 29.116579 29.119228 15.956326 15.955899 15.953234 15.952999 15.958043 15.955640 15.954226 15.954412 15.955734 15.959627 15.958593 15.958237 15.957474 15.957518 15.956881 2.505105 2.489284 2.847034 2.818291 2.545249 1.530836 1.413452 1.650420 1.622631 1.415518 1.581881 1.667194 1.642118 1.558058 1.610635 1.510018 1.663861 1.389866 1.307745 1.582194 1.582625 1.409066 1.435391 1.279455 1.439385 1.952819 1.474331 1.826539 1.536847 1.456573 1.342802 1.321502 1.465933 1.285703 1.598833 1.392315 1.553023 1.459405 1.347632 1.445939 1.316601 1.801396 1.425067 1.547741 1.366588 2.166648 1.276391 1.305504 1.588506 1.656858 1.774859 1.948124 2.360126 2.306395 2.223648 1.856073 1.704248 2.100507 1.949777 1.617335 2.017629 1.432828 1.823243 1.229114 1.463691 1.315935 1.167162 1.157588 1.391407 1.291730 1.451979 1.343817 1.672348 1.612350 1.340920 1.850686 1.489525 1.065414 1.331826 1.500576 1.401886 1.183887 1.274097 1.110069 1.444744 1.425130 1.558748 1.372047 1.304624 1.799017 1.323760 1.321536 1.611726 1.527893 1.361610 1.494934 1.495450 1.863034 1.533409 1.452774 1.960271 1.839361 1.460448 1.537122 1.608313 1.522899 1.478691 1.699102 1.655240 1.580444 1.796829 1.644245 1.590254 1.948383 1.886970 1.957069 2.124147 2.101954 1.754192 1.957268 1.660899 2.196892 2.059405 2.086476 2.320995 2.054289 2.109694 2.143256 2.290414 2.522770 2.756563 2.499493 2.075256 1.984760 1.753501 2.109663 2.270971 2.095311 2.374698 2.062107 2.518646 2.468860 2.211914 2.337463 2.410030 2.299852 2.493953 2.477654 2.273248 2.415412 2.617044 2.541571 3.037451 2.642385 2.729382 2.697059 2.854100 2.928501 2.712216 2.856058 2.903186 3.005665 2.857165 2.970988 2.966642 2.895981 2.778202 2.955886 3.016320 2.865249 2.835114 2.804348 2.989642 2.861734 2.776115 2.677552 2.829201 2.717950 2.623371 2.731173 2.818876 2.710837 2.625786 2.826081 2.780172 2.835881 2.843064 2.752977 2.781735 2.931742 3.104764 2.897228 2.879328 2.932374 3.142184 4.710329 4.752574 5.016726 5.039782 5.365639 57.410532 57.405704 57.414645 57.399875 57.404493 57.401795 57.401532 57.403476 57.401447 57.394887 57.392274 57.398542 57.382086 57.374676 57.383697 105.854918 105.851044 105.848391 105.843893 105.838129 9.539016640603D+02 PT8054.600S Mon Oct 9 12:13:58 2017 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 36 37 38 39 40 O O O O O 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 H H H H -0.238667 -0.438750 -0.204994 -0.415236 -0.210884 0.035497 -0.455915 -0.396903 -0.406596 -0.425914 -0.729828 -0.375360 0.128655 0.223041 0.158938 -0.349427 -0.329988 -0.220158 -0.222221 0.072188 0.184392 0.257345 0.202299 0.204570 0.225294 0.249535 0.218768 0.230651 0.207940 0.215429 0.215512 0.223197 0.233010 0.203872 0.330484 0.260076 0.267075 0.242275 0.242912 0.387884 0.00000 -10.05153 -10.03890 -9.95225 -9.95143 -9.95093 -9.93575 -9.93517 -9.93444 -9.93411 -9.91780 -9.90713 -9.89000 -9.88452 -9.88388 -9.87648 -1.02799 -1.01098 -0.94729 -0.93542 -0.89983 -0.81150 -0.74421 -0.72361 -0.71648 -0.68504 -0.66166 -0.62899 -0.61406 -0.58500 -0.56708 -0.56032 -0.52956 -0.51754 -0.50169 -0.48098 -0.46955 -0.44474 -0.43925 -0.43274 -0.42627 -0.42011 -0.41107 -0.40846 -0.40379 -0.39722 -0.38656 -0.38069 -0.36661 -0.36114 -0.35847 -0.35252 -0.34563 -0.33867 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85928 0.94813 0.90940 1.05755 1.12777 1.22911 0.26796 0.29773 0.44210 1.13237 0.85948 0.94807 0.90455 1.17381 1.16531 1.09165 0.41066 0.43735 0.32351 1.13253 0.85913 0.97497 0.86902 1.22145 1.11852 1.03471 0.38529 0.32530 0.31397 1.13236 0.85938 0.95337 0.89425 1.19261 0.99348 1.25864 0.42012 0.22033 0.50301 1.13252 0.85914 0.97368 0.87100 1.04866 1.30014 1.02767 0.19616 0.45802 0.36833 1.17436 0.81409 0.72634 0.56140 0.87870 0.87441 0.85595 0.07885 0.01173 0.01825 1.17428 0.81419 0.72002 0.65483 0.92624 0.85190 0.88239 0.18749 0.05121 0.14243 1.17430 0.81424 0.72315 0.62680 0.92810 0.84834 0.87790 0.19257 0.04285 0.14546 1.17443 0.81406 0.74516 0.66657 0.68814 0.97600 0.91351 0.04873 0.21779 0.13982 1.17428 0.81419 0.72428 0.62281 0.92136 0.85992 0.88550 0.17820 0.06800 0.17283 1.17425 0.81436 0.72360 0.69208 0.91561 0.87580 0.91167 0.23578 0.15260 0.22804 1.17442 0.81419 0.74092 0.62703 0.96046 0.77822 0.83726 0.23390 0.07432 0.11202 1.17459 0.81381 0.80073 0.27976 0.87192 0.78656 0.79164 0.08382 0.08847 0.13822 1.17435 0.81379 0.75532 0.47772 0.88513 0.91144 0.80544 -0.04602 -0.12975 0.14598 1.17433 0.81383 0.75274 0.47584 0.90940 0.87838 0.82409 -0.08897 -0.05471 0.16870 1.17440 0.81400 0.75615 0.55553 0.90883 0.92106 0.77870 0.05200 0.15004 0.23028 1.17440 0.81399 0.75657 0.56265 0.89455 0.93795 0.77261 0.05023 0.13646 0.22861 1.17443 0.81413 0.75909 0.52449 0.91259 0.92348 0.76270 0.04881 0.10493 0.19221 1.17442 0.81414 0.75762 0.52693 0.93220 0.89937 0.77189 0.15508 -0.02095 0.20681 1.17462 0.81381 0.80438 0.26185 0.86482 0.84041 0.73589 0.10858 0.11151 0.17832 0.51215 0.30346 0.51104 0.26056 0.51346 0.30017 0.51431 0.28799 0.51191 0.26712 0.50979 0.23659 0.51649 0.25835 0.51224 0.25669 0.51282 0.28461 0.51077 0.27905 0.51325 0.26666 0.51067 0.26904 0.51395 0.26290 0.51799 0.27990 0.49073 0.17834 0.51226 0.22290 0.51126 0.21376 0.51448 0.24547 0.51441 0.24490 0.47157 0.14094 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 36 37 38 39 40 O O O O O 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 H H H H -0.271434 -0.446770 -0.234897 -0.427556 -0.235318 0.005915 -0.404986 -0.373705 -0.384216 -0.421389 -0.723785 -0.352739 0.170479 0.206591 0.146371 -0.340988 -0.328025 -0.216856 -0.217527 0.105803 0.184390 0.228397 0.186372 0.197702 0.220977 0.253622 0.225154 0.231065 0.202569 0.210178 0.220088 0.220286 0.223146 0.202101 0.330933 0.264835 0.274980 0.240051 0.240695 0.387493 0.00000 -1.59544333e+00 1.25439640e+00 -3.83123373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0552 3.1884 -0.9738 5.2496 -114.6644 -115.1717 -120.2994 13.3897 3.6816 5.5383 2.0474 1.5401 -3.5876 13.3897 3.6816 5.5383 -193.5241 6.0509 41.7596 -86.9265 93.4778 -8.8939 -12.1396 2.0073 11.8974 -10.1450 -5003.8838 -2982.9374 -574.3930 48.6369 17.4549 21.3917 4.7795 -31.5742 -27.8592 -1597.8073 -934.4234 -570.3886 31.5070 23.0830 -63.3868 0 -958.519438 4.527E-9 4.735E-6 1.5222202,1.1450587,-2.6672789,9.9549235,2.7371774,4.1175804 C01 [X(C15H20O5)] -1.5954433 1.2543964 -0.3831234 @ -0.000006803 -0.000002333 0.000012850 -0.000000843 0.000001207 -0.000004537 0.000005261 0.000003085 -0.000010120 0.000003175 -0.000001109 -0.000004489 -0.000005668 -0.000000295 -0.000000539 0.000003483 -0.000006173 -0.000002500 -0.000003638 0.000011977 0.000004714 -0.000004492 0.000009028 0.000004757 0.000000414 -0.000012392 0.000000021 -0.000004411 0.000005515 -0.000000120 -0.000001478 -0.000001925 0.000004207 0.000000643 -0.000002266 -0.000000374 -0.000002316 0.000005195 0.000009793 0.000007984 0.000004232 -0.000001514 -0.000005158 -0.000003890 -0.000008677 -0.000006031 -0.000002180 -0.000003990 0.000003616 -0.000001547 0.000000784 0.000000374 -0.000006878 0.000000202 0.000002545 -0.000003332 -0.000006019 0.000010761 0.000000353 -0.000005232 0.000002255 0.000003983 0.000002224 0.000006856 -0.000001044 -0.000000110 0.000001457 -0.000002183 -0.000000901 0.000003655 0.000004738 0.000005472 0.000001037 0.000000611 0.000004087 -0.000005897 -0.000006608 0.000001624 -0.000010737 -0.000002937 0.000000343 -0.000003671 0.000006687 0.000000497 0.000003562 0.000003601 0.000005128 -0.000001968 0.000000345 0.000004428 -0.000004286 0.000003754 0.000003462 -0.000005136 0.000002330 0.000005480 0.000001076 0.000002005 -0.000006605 0.000001481 0.000008207 0.000002275 0.000006085 0.000001585 0.000002383 0.000000703 -0.000004167 0.000000663 0.000001939 -0.000004324 -0.000007029 -0.000000260 -0.000003847 -0.000003682 0.000000616 -0.000006244 -0.000002582 0.000003817 -0.000002763 -0.000006374 260.15749999999986 AuxInfo=1/0/N:11,8,19,18,10,7,17,16,12,9,6,15,14,20,13,2,4,5,3,1/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000186441 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:11,8,19,18,10,7,17,16,12,9,6,15,14,20,13,2,4,5,3,1/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18682.inp" -scrdir="/scratch/" chk=000186441-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 000186441 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 16 16 16 16 16 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 1 1 1 1 15.9949146 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 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 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 0 1 1 1 1 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 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| 0.000267 0.000066 0.093660 0.027134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.7187716604 240 560 240 75 75 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 40 40 40 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 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:11,8,19,18,10,7,17,16,12,9,6,15,14,20,13,2,4,5,3,1/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.931556 0.000000 2.342230 4.740179 0.000000 5.487483 5.857395 4.188219 0.000000 3.848212 4.226983 2.939067 2.319082 0.000000 2.492799 5.120304 3.817809 6.920079 4.748901 0.000000 3.055713 3.869737 3.667136 6.027182 3.728615 1.553038 0.000000 3.014496 6.403869 4.925699 7.599057 5.483707 1.554327 2.556509 0.000000 1.500766 5.504599 2.814234 6.498638 4.615258 1.541233 2.572286 2.570803 0.000000 3.803926 2.505288 3.458378 5.891716 3.724073 2.616778 1.546103 3.964078 3.159047 0.000000 3.709598 7.700910 5.808531 8.833228 6.827374 2.611228 3.960777 1.544579 3.135316 5.207504 0.000000 4.932015 1.475984 4.247715 5.514342 3.488771 3.967029 2.551488 5.097520 4.577680 1.539974 6.484232 0.000000 1.393418 5.494903 1.252805 4.283096 2.948417 3.474426 3.523341 4.238332 2.476319 3.844849 5.082895 4.701533 0.000000 2.383179 6.519938 2.445825 3.697277 3.022877 4.655799 4.609523 5.067743 3.788178 5.089021 5.883714 5.692899 1.503779 0.000000 3.623787 6.454960 3.089008 2.400487 2.452876 5.601887 5.188269 6.049117 4.937470 5.506643 7.049723 5.733947 2.559938 1.426108 0.000000 2.855493 7.858510 3.552496 4.839200 4.391572 5.283736 5.562333 5.404583 4.304430 6.227269 5.907047 6.975210 2.509448 1.414837 2.452153 0.000000 4.792052 7.753927 4.423426 2.785874 3.633258 6.877582 6.508985 7.148418 6.198612 6.901856 8.063944 7.051254 3.843980 2.457042 1.416934 2.819522 0.000000 4.242032 8.950505 4.762167 5.039639 5.139536 6.616727 6.804247 6.605998 5.707317 7.484223 7.083066 8.085856 3.813662 2.456630 2.834402 1.412381 2.443018 0.000000 5.043904 8.905930 5.112386 4.189470 4.837086 7.318263 7.217679 7.396405 6.524280 7.777680 8.084914 8.122025 4.335192 2.839570 2.456466 2.446122 1.411100 1.412697 0.000000 4.127164 5.300791 3.104774 1.402187 1.252467 5.569150 4.771151 6.212849 5.161976 4.820934 7.431489 4.696644 3.006931 2.541884 1.493665 3.825001 2.509349 4.321299 3.809413 0.000000 3.415903 5.212417 4.488797 7.815957 5.628364 1.114061 2.175122 2.173355 2.121594 2.800510 2.798793 4.221941 4.354038 5.645625 6.606569 6.259500 7.914643 7.623483 8.362599 6.504329 0.000000 2.716853 4.140410 3.326734 5.125078 2.843276 2.185972 1.108354 2.836077 2.823545 2.178980 4.309122 2.780504 2.978855 3.799610 4.239995 4.810994 5.510840 5.954013 6.256393 3.838378 3.092329 0.000000 4.009224 4.147685 4.756157 6.715398 4.399045 2.165088 1.109472 2.680447 3.506130 2.174476 4.112069 2.757018 4.561325 5.524210 6.012239 6.433745 7.268989 7.612662 7.986759 5.513291 2.534224 1.774034 0.000000 3.988509 6.408091 5.708490 8.057539 5.857210 2.167285 2.692817 1.108214 3.506092 4.115792 2.173671 5.047350 5.096489 5.892432 6.722432 6.321548 7.814828 7.464721 8.150189 6.713926 2.525416 3.076675 2.342537 0.000000 2.669635 6.636066 4.720760 6.958870 4.978619 2.178948 2.817543 1.107379 2.822504 4.300662 2.182491 5.274813 3.825324 4.363876 5.291186 4.624558 6.278595 5.721498 6.470985 5.577651 3.085503 2.645658 3.037865 1.775663 0.000000 2.124403 4.915109 2.323477 6.312417 4.522995 2.208251 2.824052 3.540843 1.103026 2.823364 4.137138 4.246857 2.512334 3.992836 5.019819 4.693954 6.349177 6.096177 6.805973 5.079310 2.486884 3.162576 3.847068 4.355158 3.839094 0.000000 2.073150 6.517259 3.609294 7.402801 5.632530 2.199192 3.535655 2.799489 1.102242 4.162631 2.771258 5.628952 3.192093 4.357603 5.647923 4.553602 6.805514 5.930919 6.929079 6.068993 2.484322 3.832894 4.345189 3.820396 3.143198 1.804595 0.000000 3.383261 2.716205 2.516194 5.383131 3.414629 2.893742 2.186216 4.349493 2.850819 1.108034 5.471457 2.160408 3.157083 4.484200 4.938898 5.647660 6.354381 6.916936 7.218408 4.336500 3.169112 2.521321 3.093882 4.746764 4.579775 2.222119 3.860232 0.000000 4.479323 2.758419 4.227229 6.947663 4.821644 2.856756 2.194787 4.237857 3.501413 1.108602 5.293647 2.171984 4.680281 6.025067 6.544514 7.084912 7.950060 8.395722 8.777508 5.900410 2.586165 3.103459 2.550168 4.301854 4.815765 3.086954 4.334931 1.788712 0.000000 4.380982 7.751517 6.256418 9.536759 7.455288 2.850926 4.246405 2.202123 3.458152 5.297022 1.106993 6.636401 5.710678 6.685123 7.860539 6.787120 8.953759 8.024559 9.031900 8.143530 2.583999 4.832844 4.326815 2.569672 3.110591 4.285495 3.008274 5.612183 5.149223 0.000000 3.306806 8.031684 5.473579 8.675191 6.836714 2.946486 4.389878 2.210288 2.890801 5.533272 1.105469 6.885386 4.692748 5.433085 6.715951 5.271403 7.670814 6.443147 7.559522 7.281736 3.237886 4.615280 4.777939 3.107295 2.529715 3.897850 2.240930 5.579193 5.687768 1.788717 0.000000 4.518832 8.558575 6.722484 9.452435 7.486279 3.558533 4.741218 2.194683 4.160992 6.099108 1.105327 7.268478 5.887656 6.500218 7.620100 6.394504 8.518648 7.437699 8.444896 8.059185 3.788871 4.983250 4.723265 2.479455 2.549336 5.198258 3.804382 6.437356 6.219627 1.785852 1.778942 0.000000 4.733186 2.136126 4.005741 4.552718 2.547174 4.231101 2.746990 5.200899 4.726112 2.179297 6.666369 1.108886 4.333898 5.079320 4.917347 6.405228 6.162893 7.396889 7.296825 3.777951 4.739130 2.513423 3.024912 5.205241 5.141804 4.500940 5.821644 2.537995 3.090189 6.992216 7.006285 7.383535 0.000000 5.646432 2.046636 5.261664 6.351084 4.304989 4.298422 2.865957 5.239479 5.203512 2.192898 6.638740 1.103838 5.593465 6.547608 6.589811 7.780762 7.865446 8.878358 8.920112 5.549422 4.438033 3.223845 2.622548 4.952867 5.496886 5.004815 6.205018 3.087061 2.495678 6.726891 7.197828 7.328790 1.801413 0.000000 5.649434 0.990926 4.129376 5.340564 3.916743 5.215163 4.092216 6.581732 5.315431 2.681726 7.826380 2.014818 5.034643 6.050210 5.966217 7.398917 7.259412 8.472400 8.411516 4.846029 5.374172 4.253674 4.600282 6.746839 6.750415 4.602071 6.316783 2.470327 3.051784 7.919523 8.022642 8.737993 2.403122 2.872678 0.000000 2.578194 8.155824 3.757717 5.806600 5.085810 4.961356 5.542001 4.996996 3.876017 6.285949 5.240753 7.238962 2.689621 2.165859 3.438245 1.093746 3.913215 2.181421 3.440489 4.700502 5.854745 4.956627 6.416019 6.002172 4.319968 4.373755 3.877094 5.724577 7.021542 6.089130 4.472800 5.734782 6.811038 8.011886 7.724149 0.000000 5.734313 7.969081 5.143509 2.428825 3.870445 7.674048 7.130627 7.978320 7.090500 7.423954 8.988573 7.358696 4.718518 3.440740 2.165965 3.912666 1.093302 3.438911 2.182014 2.693645 8.705637 6.102760 7.828100 8.560132 7.106667 7.179380 7.771067 6.910656 8.501027 9.871843 8.660986 9.429853 6.390600 8.145490 7.480857 5.006330 0.000000 4.911429 9.960804 5.660539 6.108031 6.210826 7.264741 7.615563 7.109464 6.322363 8.376685 7.383957 9.064938 4.680470 3.445160 3.929448 2.174986 3.437526 1.095087 2.180311 5.415366 8.240292 6.813540 8.400453 7.997140 6.225712 6.784844 6.377237 7.820233 9.240781 8.340339 6.657012 7.642772 8.411610 9.834397 9.488639 2.511277 4.348777 0.000000 6.114444 9.888849 6.179975 4.829394 5.761607 8.378222 8.265990 8.382775 7.600768 8.839870 9.033541 9.122144 5.428880 3.934398 3.446051 3.440296 2.174810 2.180673 1.094858 4.680540 9.431470 7.280483 8.998343 9.112380 7.419573 7.895636 7.970852 8.290920 9.852244 10.008948 8.495421 9.323415 8.254305 9.901458 9.390917 4.349261 2.514747 2.516876 0.000000 5.982398 5.336677 4.577432 0.995205 2.383914 7.105846 6.038001 7.859447 6.837790 5.747332 9.182662 5.125571 4.821463 4.461747 3.258782 5.693991 3.748546 5.984076 5.158433 1.963990 7.937502 5.201248 6.636065 8.211376 7.295832 6.585770 7.814339 5.331296 6.776458 9.825593 9.123898 9.819631 4.151719 5.905313 4.876122 6.614974 3.332378 7.061274 5.784894 0.000000 C15H20O5 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 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:11,8,19,18,10,7,17,16,12,9,6,15,14,20,13,2,4,5,3,1/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3843646 0.2444638 0.1653739 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= 12880 NPrTT= 65460 LenC2= 11393 LenP2D= 35976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -958.062951847234 -957.668449377017 0.394502470217 -958.287284993013 -0.618835615996 -958.482431931334 -0.195146938320 -958.480539350020 0.001892581314 -958.516996118089 -0.036456768069 -958.519191180443 -0.002195062355 -958.519302865440 -0.000111684996 -958.519394727290 -0.000091861850 -958.519401613256 -0.000006885966 -958.519395751243 0.000005862013 -958.519397776328 -0.000002025085 -958.519396719373 0.000001056955 -958.519398542547 -0.000001823174 -958.519398589170 -0.000000046623 -958.519398592467 -0.000000003297 -958.519398592665 -0.000000000197 -958.519398592650 0.000000000015 -958.519398592671 -0.000000000020 -958.519398593 19 9.539017357405e+02 -5.425286132645e+03 1.920146226652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.42D+02 9.01D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.57D+02 2.74D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.71D-01 7.87D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.11D-04 1.04D-03. 69 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.57D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 4.70D-12 4.52D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.07D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 557 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.510 -5.073 202.011 -9.946 -4.347 119.525 373.417 -17.097 361.868 -26.875 -1.957 210.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4690.300S Mon Oct 9 12:33:41 2017 -18.82126 -18.81015 -18.77742 -18.76641 -18.73555 -10.05154 -10.03891 -9.95226 -9.95144 -9.95092 -9.93576 -9.93517 -9.93445 -9.93411 -9.91780 -9.90712 -9.89000 -9.88451 -9.88389 -9.87647 -1.02799 -1.01098 -0.94729 -0.93542 -0.89983 -0.81150 -0.74421 -0.72361 -0.71649 -0.68504 -0.66166 -0.62900 -0.61406 -0.58500 -0.56709 -0.56032 -0.52956 -0.51754 -0.50170 -0.48098 -0.46955 -0.44474 -0.43925 -0.43274 -0.42627 -0.42012 -0.41107 -0.40847 -0.40379 -0.39722 -0.38656 -0.38069 -0.36661 -0.36114 -0.35847 -0.35251 -0.34563 -0.33867 -0.33500 -0.33320 -0.31933 -0.31080 -0.29927 -0.29071 -0.28996 -0.28634 -0.27628 -0.27188 -0.25843 -0.25589 -0.25361 -0.24852 -0.24460 -0.23292 -0.19443 -0.10776 -0.07630 -0.03445 -0.01863 0.02990 0.04319 0.06058 0.07718 0.08777 0.09289 0.09764 0.10386 0.11703 0.12021 0.12131 0.12429 0.12697 0.13356 0.14274 0.14570 0.15146 0.15816 0.16022 0.16164 0.17226 0.17555 0.18433 0.19055 0.19272 0.19543 0.20803 0.21109 0.21295 0.22077 0.23080 0.23491 0.24052 0.24507 0.25117 0.25299 0.25524 0.26431 0.27119 0.27479 0.28285 0.28473 0.28822 0.30311 0.31144 0.31655 0.32801 0.33420 0.33764 0.33973 0.34572 0.34907 0.35654 0.36290 0.36591 0.37401 0.37794 0.38350 0.38913 0.39803 0.40364 0.41010 0.41916 0.42555 0.43447 0.43618 0.44624 0.45474 0.46879 0.47630 0.49575 0.49943 0.50516 0.51776 0.52400 0.53559 0.53728 0.55548 0.57779 0.59108 0.60270 0.60345 0.61704 0.62361 0.63714 0.64835 0.67351 0.69273 0.69427 0.70986 0.73378 0.75712 0.76732 0.80096 0.81436 0.83718 0.84498 0.85547 0.87304 0.87769 0.88328 0.89634 0.90420 0.91579 0.93209 0.94132 0.94791 0.96982 0.98374 1.00044 1.02439 1.03639 1.04813 1.06278 1.06997 1.08269 1.09009 1.09220 1.11756 1.12522 1.12918 1.15203 1.15334 1.17886 1.18337 1.19463 1.21311 1.25050 1.25820 1.27629 1.28465 1.31804 1.33872 1.36810 1.45285 1.50737 1.58213 1.67246 1.68925 1.74827 1.79544 22.24959 22.46123 22.46509 22.51659 22.55361 22.55573 22.57399 22.59237 22.63387 22.65383 22.66224 22.67532 22.67839 22.69953 22.75759 41.44163 41.50806 41.51189 41.53274 41.57358 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 36 37 38 39 40 O O O O O 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 H H H H -0.271422 -0.446776 -0.234951 -0.427528 -0.235271 0.006178 -0.404796 -0.373965 -0.384269 -0.421531 -0.723739 -0.352662 0.170637 0.206451 0.146384 -0.341032 -0.327933 -0.216786 -0.217577 0.105719 0.184365 0.228337 0.186323 0.197732 0.221010 0.253632 0.225121 0.231063 0.202572 0.210181 0.220089 0.220289 0.223113 0.202092 0.330931 0.264816 0.274943 0.240034 0.240729 0.387495 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 20 O O O O O C C C C C C C C C C C C C C C -0.271422 -0.115845 -0.234951 -0.040034 -0.235271 0.190544 0.009864 0.044777 0.094484 0.012104 -0.073180 0.072544 0.170637 0.206451 0.146384 -0.076216 -0.052990 0.023249 0.023152 0.105719 0.00000 1.33155710e+00 -1.53233488e+00 -3.81609627e-01 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