Gaussian 09 GINC-KIMIK2120 CBGUSER 000118178 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,5,6,4,7,3,8,2,1/CRV:3.3,4.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1s2s7;s6;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27620.inp" -scrdir="/scratch/" chk=000118178.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 12 12 3 8 8 4 6 13 5 14 15 7 16 17 9 18 19 8 20 21 10 22 11 23 12 24 25 26 27 28 1.4458 1.3543 1.2292 1.5203 1.5228 1.098 1.5149 1.0972 1.0956 1.5144 1.0954 1.0969 1.4992 1.0963 1.0977 1.5072 1.0963 1.0957 1.3412 1.0875 1.5001 1.0871 1.5207 1.0958 1.0966 1.0953 1.0948 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 6 3 3 3 5 5 14 4 4 4 7 7 16 3 3 3 9 9 18 5 5 5 8 8 20 1 1 2 6 6 10 9 9 11 10 10 10 12 12 24 11 11 11 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 4 6 13 6 13 13 5 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 2 7 7 10 22 22 11 23 23 12 24 25 24 25 25 26 27 28 27 28 28 122.692 112.5232 107.492 106.5344 111.2715 109.675 109.1797 108.3083 110.5957 110.6059 109.2535 110.3958 107.6789 109.4318 110.3098 109.8926 109.9898 109.9811 107.2111 111.3181 110.1698 109.6159 108.9062 109.6781 107.054 114.5358 109.9482 108.8488 107.0995 108.2745 107.9295 121.2617 117.3065 121.1363 123.7594 116.9307 119.3079 123.7768 119.5774 116.6255 111.39 109.0534 110.3415 110.0334 109.3344 106.5714 111.1802 110.1656 111.3253 107.9728 108.1323 107.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 1 1 1 6 6 6 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 18 18 19 19 5 5 20 20 21 21 6 6 22 22 9 9 9 23 23 23 10 10 10 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 6 13 2 7 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 7 16 17 7 16 17 7 16 17 8 20 21 8 20 21 8 20 21 10 22 10 22 10 22 1 2 1 2 1 2 11 23 11 23 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 -37.1217 -159.9739 83.0978 -161.6595 24.5162 53.7287 -65.9664 174.832 174.4341 54.739 -64.4626 -64.6611 175.6438 56.4422 -55.0092 -175.9327 66.5125 -178.6291 60.4474 -57.1074 60.1759 -60.7475 -178.3024 -60.0904 178.7718 60.7732 60.4436 -60.6942 -178.6929 178.6765 57.5387 -60.46 48.831 -71.8013 170.1673 170.1624 49.5301 -68.5013 -71.9788 167.3889 49.3575 118.1365 -62.3768 -120.2023 59.2844 -3.349 176.1377 -30.1417 156.0258 92.0536 -81.7789 -151.7928 34.3747 -179.3749 -1.0736 1.1499 179.4512 90.0077 -148.3569 -31.6227 -88.3397 33.2957 150.0298 59.3851 179.0436 -61.2493 -61.6793 57.9792 177.6863 -178.4013 -58.7427 60.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5113 LenP2D= 17338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.87D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00210 0.00217 0.00494 0.00722 0.00821 0.01051 0.01638 0.01816 0.02681 0.02880 0.02966 0.03920 0.04039 0.04185 0.04391 0.04501 0.04786 0.05077 0.05473 0.05503 0.05607 0.05630 0.05660 0.05996 0.07957 0.07975 0.08081 0.08300 0.09198 0.09530 0.09997 0.10536 0.12457 0.12781 0.12942 0.15657 0.15818 0.15980 0.16017 0.16054 0.16127 0.17820 0.19535 0.20804 0.21983 0.22050 0.22331 0.22762 0.24275 0.27061 0.29117 0.30033 0.30378 0.30867 0.31331 0.32107 0.33013 0.33899 0.33962 0.34014 0.34042 0.34069 0.34115 0.34160 0.34166 0.34186 0.34201 0.34233 0.34241 0.34606 0.34889 0.35172 0.35225 0.36845 0.46905 0.57625 0.92605 RFO step: Lambda=-2.64848476D-09. 1 2 0.00075260 0.00000026 0.00000018 0.00000003 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 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 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 2.84655 2.65048 2.35810 2.90120 2.91403 2.09729 2.91260 2.09426 2.09052 2.91510 2.08804 2.09381 2.86163 2.09981 2.09039 2.89551 2.09511 2.08537 2.56435 2.08299 2.86146 2.08270 2.93182 2.09784 2.09222 2.08981 2.08938 2.08673 2.14829 1.95479 1.84833 1.83798 1.98835 1.90958 1.91824 1.92003 1.91876 1.89025 1.92601 1.93436 1.87359 1.91465 1.93818 1.90745 1.91724 1.91939 1.86641 1.98647 1.86387 1.89276 1.91870 1.92618 1.87146 2.01124 1.91779 1.95915 1.84669 1.86572 1.85344 2.06218 2.07788 2.14154 2.17919 2.02769 2.07626 2.18778 2.07084 2.02402 1.95647 1.91347 1.91573 1.89650 1.91636 1.86286 1.93649 1.93736 1.93265 1.88402 1.87794 1.89338 -0.47691 -2.65408 1.59709 -3.01428 0.18619 0.91071 -1.21376 3.02728 3.00804 0.88356 -1.15857 -1.12046 3.03825 0.99611 -1.17593 2.98674 0.97504 2.95105 0.83054 -1.18116 0.80107 -1.31944 2.95205 -1.07280 3.08774 1.03284 1.04736 -1.07529 -3.13019 3.12042 0.99778 -1.05712 0.78025 -1.30341 2.92151 2.91540 0.83174 -1.22652 -1.31814 2.88138 0.82312 2.05295 -1.07822 -2.14048 1.01153 -0.07969 3.07232 -0.34085 2.86244 1.78168 -1.29822 -2.53122 0.67207 -3.11946 -0.01507 0.01145 3.11583 2.09076 -2.08470 -0.04376 -1.01451 1.09321 3.13415 1.02826 3.12315 -1.05590 -1.08926 1.00563 3.10977 -3.12076 -1.02587 1.07827 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00012 0.00007 0.00007 0.00013 0.00008 -0.00033 -0.00033 -0.00029 -0.00029 -0.00025 -0.00026 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00006 0.00001 -0.00005 0.00002 0.00000 0.00003 -0.00002 -0.00007 -0.00004 -0.00009 -0.00011 -0.00009 -0.00008 -0.00011 -0.00009 -0.00008 -0.00010 -0.00008 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00012 -0.00009 -0.00009 0.00013 0.00017 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00012 -0.00010 -0.00009 -0.00010 -0.00009 -0.00010 -0.00012 -0.00010 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 0.00004 0.00006 0.00005 0.00005 0.00007 0.00006 0.00006 0.00007 0.00006 -0.00026 -0.00024 -0.00025 -0.00023 -0.00023 -0.00021 -0.00014 -0.00009 -0.00016 -0.00011 -0.00015 -0.00010 0.00004 0.00004 0.00002 0.00002 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00006 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00006 -0.00003 0.00004 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00006 0.00005 0.00002 0.00001 -0.00004 -0.00002 0.00006 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00011 -0.00013 -0.00015 0.00009 0.00014 0.00006 0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00008 0.00007 0.00005 -0.00081 -0.00087 -0.00086 -0.00078 -0.00084 -0.00083 -0.00081 -0.00087 -0.00087 -0.00007 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00003 -0.00004 -0.00004 0.00010 0.00017 0.00011 0.00012 0.00019 0.00013 0.00013 0.00020 0.00014 -0.00058 -0.00057 -0.00054 -0.00052 -0.00049 -0.00047 -0.00013 -0.00008 -0.00020 -0.00015 -0.00018 -0.00013 -0.00001 0.00006 -0.00003 0.00004 0.00004 0.00006 0.00001 -0.00003 0.00000 -0.00005 -0.00008 -0.00006 -0.00006 -0.00008 -0.00007 -0.00006 -0.00008 -0.00006 -0.00006 2.84658 2.65041 2.35813 2.90122 2.91404 2.09729 2.91260 2.09426 2.09052 2.91510 2.08805 2.09381 2.86163 2.09981 2.09039 2.89556 2.09512 2.08536 2.56436 2.08300 2.86148 2.08271 2.93181 2.09785 2.09223 2.08981 2.08938 2.08674 2.14829 1.95477 1.84827 1.83798 1.98842 1.90955 1.91827 1.92000 1.91877 1.89023 1.92603 1.93437 1.87360 1.91464 1.93820 1.90743 1.91725 1.91938 1.86642 1.98643 1.86389 1.89269 1.91875 1.92620 1.87146 2.01120 1.91777 1.95921 1.84667 1.86572 1.85347 2.06220 2.07788 2.14152 2.17920 2.02767 2.07627 2.18776 2.07082 2.02406 1.95651 1.91345 1.91570 1.89651 1.91637 1.86284 1.93651 1.93735 1.93266 1.88402 1.87790 1.89339 -0.47701 -2.65421 1.59694 -3.01418 0.18634 0.91077 -1.21372 3.02731 3.00805 0.88356 -1.15859 -1.12038 3.03831 0.99616 -1.17674 2.98587 0.97418 2.95028 0.82970 -1.18199 0.80026 -1.32032 2.95118 -1.07287 3.08765 1.03275 1.04729 -1.07537 -3.13028 3.12040 0.99773 -1.05717 0.78035 -1.30324 2.92162 2.91552 0.83193 -1.22639 -1.31801 2.88158 0.82326 2.05237 -1.07879 -2.14101 1.01101 -0.08018 3.07185 -0.34098 2.86236 1.78148 -1.29836 -2.53140 0.67194 -3.11947 -0.01502 0.01142 3.11587 2.09080 -2.08464 -0.04375 -1.01454 1.09321 3.13410 1.02818 3.12309 -1.05595 -1.08934 1.00557 3.10971 -3.12084 -1.02593 1.07821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.003219 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.947837e-09 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 12 12 3 8 8 4 6 13 5 14 15 7 16 17 9 18 19 8 20 21 10 22 11 23 12 24 25 26 27 28 1.5063 1.4026 1.2479 1.5353 1.542 1.1098 1.5413 1.1082 1.1063 1.5426 1.1049 1.108 1.5143 1.1112 1.1062 1.5322 1.1087 1.1035 1.357 1.1023 1.5142 1.1021 1.5515 1.1101 1.1072 1.1059 1.1057 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 6 3 3 3 5 5 14 4 4 4 7 7 16 3 3 3 9 9 18 5 5 5 8 8 20 1 1 2 6 6 10 9 9 11 10 10 10 12 12 24 11 11 11 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 4 6 13 6 13 13 5 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 2 7 7 10 22 22 11 23 23 12 24 25 24 25 25 26 27 28 27 28 28 123.088 112.0013 105.9016 105.3082 113.9243 109.4108 109.907 110.0099 109.9368 108.3035 110.3521 110.8308 107.3485 109.7011 111.0498 109.2888 109.8498 109.9727 106.9375 113.8161 106.7916 108.4469 109.9333 110.362 107.2265 115.2355 109.8811 112.2511 105.8076 106.8981 106.1945 118.1541 119.0537 122.7013 124.8586 116.1778 118.961 125.3504 118.6502 115.9678 112.0974 109.6338 109.7635 108.6613 109.7992 106.7338 110.9529 111.0026 110.7326 107.9461 107.598 108.4829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 1 1 1 6 6 6 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 18 18 19 19 5 5 20 20 21 21 6 6 22 22 9 9 9 23 23 23 10 10 10 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 6 13 2 7 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 7 16 17 7 16 17 7 16 17 8 20 21 8 20 21 8 20 21 10 22 10 22 10 22 1 2 1 2 1 2 11 23 11 23 12 24 25 12 24 25 26 27 28 26 27 28 26 27 -27.3247 -152.0675 91.5062 -172.7055 10.6681 52.1798 -69.5436 173.4507 172.3478 50.6244 -66.3813 -64.1977 174.0788 57.0731 -67.3758 171.1274 55.8658 169.083 47.5862 -67.6754 45.8982 -75.5985 169.1398 -61.4667 176.9145 59.1774 60.0091 -61.6097 -179.3468 178.7871 57.1684 -60.5688 44.7048 -74.6801 167.3901 167.0403 47.6554 -70.2744 -75.5241 165.0909 47.1612 117.6254 -61.7776 -122.6404 57.9566 -4.5661 176.0309 -19.5292 164.0057 102.0828 -74.3823 -145.0282 38.5067 -178.7318 -0.8637 0.6559 178.524 119.7917 -119.4446 -2.5074 -58.1273 62.6364 179.5736 58.9148 178.9433 -60.4984 -62.4099 57.6186 178.1769 -178.8064 -58.778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,5,6,4,7,3,8,2,1/CRV:3.3,4.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1s2s7;s6;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252247 0.000000 1.445773 3.563872 0.000000 2.466898 4.115762 1.520322 0.000000 2.842859 3.651832 2.460317 1.514874 0.000000 2.394284 4.640162 1.522779 2.511977 3.826230 0.000000 2.445119 2.387168 2.880720 2.472792 1.514403 4.237395 0.000000 1.354266 1.229175 2.457514 2.886900 2.541831 3.669025 1.507238 0.000000 2.811605 4.835736 2.495277 3.843827 4.952381 1.499209 5.118987 4.156733 0.000000 3.449601 5.169828 3.546421 4.829450 5.917490 2.506241 5.829044 4.713913 1.341208 0.000000 4.554596 5.932211 4.815537 6.204456 7.181547 3.907188 6.990410 5.716380 2.507206 1.500061 0.000000 4.510196 5.320443 5.164744 6.601823 7.308442 4.657721 6.848258 5.418001 3.330159 2.495302 1.520674 0.000000 2.049264 3.876672 1.098023 2.154326 2.731663 2.150152 3.319159 2.883990 2.735549 3.953878 5.019705 5.311916 0.000000 2.788034 4.331820 2.165334 1.097159 2.143530 2.725992 2.705504 3.166065 4.122536 4.878372 6.330259 6.772445 3.069426 0.000000 3.407822 5.149846 2.164267 1.095573 2.156830 2.802507 3.433482 3.923612 4.187538 5.292431 6.664961 7.232724 2.475216 1.770339 0.000000 3.867926 4.504022 3.425349 2.155617 1.095401 4.652262 2.151164 3.470614 5.900160 6.853037 8.173437 8.350070 3.725053 2.485962 2.482272 0.000000 3.169732 3.894876 2.699959 2.151461 1.096888 4.144085 2.152168 2.897232 5.102533 6.190957 7.338909 7.417485 2.509173 3.055304 2.495285 1.764686 0.000000 3.353373 5.600325 2.161476 2.764411 4.175845 1.096301 4.904032 4.554235 2.124762 3.200201 4.507408 5.448528 2.491181 3.060899 2.606934 4.869975 4.397660 0.000000 2.691392 4.789036 2.155470 2.729959 4.090963 1.097676 4.339398 3.851951 2.135607 2.616176 4.115671 4.890867 3.059393 2.483549 3.133569 4.791909 4.655491 1.764259 0.000000 2.939891 2.822502 3.421594 2.811895 2.151284 4.547299 1.096264 2.108374 5.519282 6.069491 7.298096 7.196100 4.098587 2.597753 3.787043 2.421820 3.052889 5.239276 4.379087 0.000000 3.293717 2.562161 3.800773 3.415197 2.136870 5.232523 1.095723 2.123231 6.018306 6.738670 7.801591 7.510775 4.022993 3.738494 4.261372 2.526465 2.403639 5.875129 5.409350 1.772562 0.000000 3.253138 5.140514 2.855830 4.273268 5.237132 2.215189 5.499229 4.517119 1.087480 2.099849 2.724006 3.425270 2.655553 4.778389 4.500884 6.226266 5.156957 2.548867 3.095804 6.073212 6.284383 0.000000 3.605097 5.236320 3.801484 4.863708 5.992979 2.727645 5.806206 4.780481 2.102363 1.087084 2.212136 3.054596 4.457332 4.666954 5.396883 6.842529 6.447379 3.478364 2.374916 5.847227 6.774553 3.065080 0.000000 5.403445 6.754314 5.656088 6.954268 8.012924 4.596358 7.799427 6.555883 3.325632 2.127040 1.095840 2.157553 5.967832 6.947900 7.397328 8.960761 8.257775 5.135516 4.603048 7.994662 8.654299 3.678470 2.415264 0.000000 5.038497 6.520288 5.088138 6.514501 7.504600 4.169765 7.475403 6.241139 2.692320 2.143913 1.096605 2.149233 5.083187 6.781088 6.838123 8.509493 7.526088 4.565567 4.592859 7.899052 8.255938 2.507826 3.056531 1.757521 0.000000 4.418961 4.971406 5.281923 6.609729 7.260064 4.847203 6.620274 5.187015 3.731778 2.758592 2.171558 1.095290 5.610377 6.635517 7.354691 8.261080 7.500084 5.757440 4.869504 6.828667 7.283154 4.077875 2.939996 2.521453 3.069617 0.000000 5.561787 6.222418 6.206870 7.665594 8.347649 5.681205 7.872346 6.417334 4.288333 3.443267 2.158414 1.094757 6.272123 7.861746 8.268970 9.401669 8.401236 6.406222 5.939189 8.243014 8.483073 4.241176 3.999303 2.482484 2.477099 1.771480 0.000000 3.972543 4.661925 4.670898 6.148366 6.698999 4.445495 6.243745 4.793284 3.179125 2.775378 2.173433 1.095376 4.656667 6.466151 6.792096 7.773600 6.687614 5.252650 4.864223 6.727090 6.813404 3.056549 3.494288 3.076489 2.508964 1.773772 1.771146 0.000000 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85939 0.94530 0.86626 1.19858 1.02693 1.24469 0.33481 0.15545 0.43591 1.13250 0.85918 0.97665 0.84191 1.31912 1.06614 1.00477 0.43861 0.20860 0.35996 1.17440 0.81407 0.74893 0.51330 0.92601 0.70278 0.93820 0.01629 -0.02755 0.15084 1.17420 0.81420 0.72372 0.61055 0.87142 0.90985 0.91911 0.05473 0.17903 0.18117 1.17421 0.81424 0.72194 0.61317 0.90775 0.86796 0.91771 0.18020 0.06166 0.19375 1.17422 0.81411 0.72772 0.64827 0.87390 0.90804 0.92125 0.06975 0.20320 0.18822 1.17418 0.81423 0.72957 0.60589 0.88304 0.90464 0.93028 0.14346 0.10895 0.22253 1.17454 0.81402 0.80339 0.23528 0.87327 0.86643 0.73643 0.15013 0.02782 0.15008 1.17440 0.81406 0.75402 0.45473 0.87549 0.80649 0.92260 0.07380 0.16745 0.11020 1.17445 0.81406 0.75900 0.47088 0.87945 0.78519 0.92528 0.04288 0.20372 0.12605 1.17423 0.81425 0.72819 0.62187 0.89183 0.87820 0.92318 0.15554 0.08618 0.18188 1.17423 0.81438 0.72948 0.66120 0.92819 0.86379 0.92709 0.20855 0.11530 0.24290 0.52214 0.25646 0.51588 0.26875 0.51596 0.25680 0.51888 0.24466 0.51824 0.26260 0.51424 0.27274 0.51537 0.26362 0.51140 0.24206 0.51249 0.23480 0.52194 0.24560 0.52244 0.25071 0.51856 0.27863 0.51822 0.27217 0.51440 0.26431 0.51623 0.27540 0.51374 0.25416 -1.7447 4.5559 0.1858 4.8821 -64.5703 -83.2624 -69.0132 -6.0774 0.1293 0.7084 7.7117 -10.9804 3.2687 -6.0774 0.1293 0.7084 -30.6043 28.3645 -2.1561 1.6798 -4.5140 -2.6295 -4.6270 -1.4332 1.6654 1.2252 -2739.5460 -931.5217 -152.8588 25.4015 -1.1902 -12.4423 7.4238 -5.6041 3.6469 -648.4714 -483.5968 -165.9647 0.4710 -2.7849 18.8696 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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,5,6,4,7,3,8,2,1/CRV:3.3,4.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1s2s7;s6;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275079 0.000000 1.506328 3.670797 0.000000 2.521655 4.163688 1.535251 0.000000 2.910047 3.750958 2.520301 1.541280 0.000000 2.433052 4.671370 1.542039 2.579727 3.918659 0.000000 2.530268 2.443530 2.979843 2.521547 1.542603 4.340539 0.000000 1.402571 1.247852 2.557933 2.922562 2.596689 3.730975 1.532236 0.000000 3.009880 5.102668 2.560640 3.925977 5.080303 1.514309 5.348145 4.411757 0.000000 3.622695 5.377897 3.629043 4.990970 6.101680 2.546281 6.102578 4.951815 1.356995 0.000000 4.804978 6.310748 4.925431 6.371051 7.385408 3.967265 7.333287 6.068094 2.551863 1.514221 0.000000 5.037664 6.008506 5.580626 7.055871 7.853200 4.908303 7.508984 6.079453 3.630970 2.543102 1.551454 0.000000 2.093681 4.064913 1.109837 2.172847 2.790261 2.185194 3.421514 3.028588 2.721039 3.919394 4.991522 5.665367 0.000000 2.855991 4.322934 2.178415 1.108234 2.189027 2.766384 2.768893 3.174240 4.236894 5.115154 6.586208 7.250923 3.091592 0.000000 3.457743 5.225105 2.155818 1.106256 2.193630 2.862480 3.493760 3.979176 4.180582 5.379162 6.723381 7.593982 2.464329 1.784132 0.000000 3.953865 4.598382 3.490568 2.195411 1.104945 4.758811 2.181299 3.524057 6.030251 7.069169 8.400018 8.911379 3.782628 2.554043 2.532273 0.000000 3.211608 4.058278 2.747061 2.175183 1.107994 4.229367 2.185155 2.985122 5.176102 6.285230 7.434879 7.903505 2.554952 3.098869 2.528479 1.778169 0.000000 3.384486 5.627856 2.145367 2.695477 4.170437 1.111170 4.914854 4.582610 2.162211 3.272299 4.601472 5.742034 2.586544 2.891140 2.536877 4.844922 4.447988 0.000000 2.608789 4.601666 2.163571 2.876673 4.213036 1.106186 4.396774 3.763457 2.163905 2.677262 4.191189 5.003193 3.081165 2.627734 3.335029 4.967647 4.760232 1.785043 0.000000 3.084790 2.815956 3.557656 2.888417 2.184493 4.693898 1.108682 2.121895 5.827473 6.469194 7.780514 7.943296 4.228916 2.697137 3.868966 2.444095 3.090471 5.241699 4.497233 0.000000 3.340905 2.620842 3.899096 3.491709 2.210571 5.332085 1.103531 2.132721 6.223512 6.962575 8.093544 8.142702 4.128980 3.830697 4.360937 2.619558 2.480290 5.915381 5.452131 1.769012 0.000000 3.530775 5.593207 2.920678 4.287386 5.325038 2.231789 5.749980 4.881694 1.102272 2.122498 2.780052 3.910160 2.641153 4.822993 4.373424 6.285014 5.194539 2.575819 3.129121 6.384848 6.527302 0.000000 3.666564 5.224702 3.869362 5.070031 6.194495 2.764728 6.035319 4.880048 2.119019 1.102120 2.229126 2.864019 4.422055 4.963327 5.575176 7.107362 6.556362 3.554265 2.431593 6.220268 6.942062 3.095613 0.000000 5.716354 7.262232 5.738303 7.103826 8.233860 4.581603 8.227593 7.000675 3.255383 2.157519 1.110128 2.177517 5.878642 7.219110 7.385891 9.205474 8.344348 5.068119 4.681738 8.595350 9.044249 3.529698 2.595893 0.000000 5.074693 6.669659 5.024890 6.498747 7.463366 4.188696 7.554977 6.354312 2.674917 2.156949 1.107158 2.190083 4.850715 6.879472 6.735156 8.488825 7.356230 4.696357 4.670096 8.130718 8.259556 2.438282 3.123244 1.779313 0.000000 5.157982 5.942248 5.839340 7.223519 8.035723 5.118687 7.556052 6.109210 4.045838 2.805661 2.203873 1.105877 6.116390 7.258258 7.847441 9.057476 8.226091 6.004083 4.970840 7.846181 8.221916 4.570532 2.681782 2.542917 3.113569 0.000000 6.076402 6.959992 6.592145 8.089937 8.866114 5.915065 8.532221 7.090418 4.553274 3.502392 2.204334 1.105652 6.581083 8.326369 8.586308 9.936636 8.848903 6.686446 6.061893 9.003446 9.118018 4.668298 3.880563 2.512441 2.535951 1.788554 0.000000 4.448012 5.208683 5.153742 6.644713 7.257980 4.784926 6.829838 5.366844 3.606608 2.813895 2.199852 1.104251 5.147860 6.937000 7.253988 8.342748 7.233980 5.708976 4.975503 7.347713 7.360560 3.799993 3.205282 3.102086 2.550412 1.783464 1.793308 0.000000 1.5553489 0.4376844 0.3542899 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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5049 LenP2D= 17037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.19D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.040524811759 -540.042563572402 -0.002038760643 -540.241928276608 -0.199364704206 -539.608963477374 0.632964799234 -540.317359155675 -0.708395678301 -540.371565453307 -0.054206297632 -540.372917552473 -0.001352099166 -540.373002131959 -0.000084579487 -540.373010872124 -0.000008740164 -540.373194131435 -0.000183259311 -540.373193779914 0.000000351521 -540.373194405942 -0.000000626028 -540.373194421370 -0.000000015429 -540.373194456484 -0.000000035114 -540.373194458564 -0.000000002080 -540.373194458598 -0.000000000034 -540.373194458602 -0.000000000005 -540.373194459 17 5.384666577754e+02 -2.684967403360e+03 8.935650274152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.86426681e-01 1.79242150e+00 7.30999654e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 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 0.028650726 -0.006934458 -0.002830475 0.011662806 -0.030185767 0.001268775 -0.001433806 0.028983916 -0.000795899 -0.003381954 0.000998629 0.002416477 -0.009558796 0.007924866 -0.000227727 0.009023671 -0.006212357 0.000225700 -0.012850905 -0.001862315 0.006210367 -0.024879108 0.001744932 -0.005356696 -0.002420087 0.007299390 -0.002713668 0.008186375 0.000280945 -0.000334264 0.001349510 0.006702335 -0.001012789 0.003300682 -0.009753428 0.001164761 -0.000768525 0.000756612 0.008261118 0.002393250 0.001331365 -0.006812378 0.002777723 0.005979818 0.002335912 -0.006790300 0.001518731 -0.000409662 -0.000744458 0.000443866 0.007057887 -0.005653997 0.007145126 0.003501154 -0.000856159 -0.000679107 -0.005611268 -0.001485904 -0.001584552 -0.007052353 -0.001485064 -0.007348517 -0.002079604 0.001299885 0.000244838 0.009437670 -0.003004544 -0.000744757 -0.008649398 0.006673438 -0.000091445 -0.004357995 0.001409111 0.003414013 0.005832196 -0.002893761 -0.003797312 -0.004357845 0.006357577 -0.004984591 0.002128291 -0.004877384 -0.000590776 0.002761713 0.030185767 0.007831514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.385620859912 -540.385635013232 -0.000014153320 -540.385634925171 0.000000088061 -540.385635064006 -0.000000138836 -540.385635076325 -0.000000012319 -540.385635080155 -0.000000003829 -540.385635080586 -0.000000000431 -540.385635080591 -0.000000000006 -540.385635080604 -0.000000000012 -540.385635081 9 5.376294554435e+02 -2.645684705798e+03 8.744838544770e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.791814 -18.745566 -10.021798 -9.969392 -9.919543 -9.917268 -9.916070 -9.906777 -9.894859 -9.893124 -9.891719 -9.875720 -0.990365 -0.921196 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1.026890 1.057398 1.080380 1.084095 1.093764 1.103077 1.136584 1.139272 1.147033 1.160045 1.197042 1.221126 1.318648 1.337562 1.355563 1.374904 1.429427 1.640199 1.764141 22.378248 22.423105 22.490436 22.551793 22.573300 22.628863 22.646492 22.649739 22.659866 22.737581 41.505200 41.573345 29.115521 29.117013 15.958117 15.960096 15.956424 15.957987 15.956711 15.956348 15.956030 15.956979 15.958361 15.957982 2.496933 2.727901 1.488667 1.450420 1.480188 1.478658 1.508777 1.520507 1.657334 1.439415 1.214884 1.271608 1.236361 1.231451 1.097422 1.441448 1.082942 1.359374 1.164167 1.186429 1.917909 1.206502 1.468488 1.289361 1.327275 1.295340 1.227565 1.299384 1.293749 1.249023 1.982433 2.304076 2.241322 1.369848 2.186738 1.409257 2.286745 1.138386 1.149372 1.296519 1.091690 1.076062 1.103138 1.079094 1.187357 1.280492 1.382246 1.076730 1.343463 1.122549 1.192779 1.372147 1.152868 1.321894 1.126372 1.425168 1.267512 1.253246 1.518986 1.643484 1.536684 1.330066 1.373305 1.355876 1.435062 1.297834 1.460451 1.325402 1.599762 1.657543 1.475203 1.600292 1.929446 1.632932 1.674229 1.283522 2.035610 2.007156 1.873720 1.910128 2.541162 2.036386 2.311399 1.824881 2.178991 1.953928 2.194698 2.104551 2.019346 1.695593 2.299277 2.038998 3.050236 2.066728 2.173117 2.138121 2.594860 2.721497 2.900471 2.907260 2.754130 2.898217 2.915832 2.833999 3.072529 3.056212 2.972617 3.040962 2.988670 2.736219 2.656177 2.529775 2.609047 2.603569 2.688835 2.637450 2.687797 2.758751 2.683327 2.661797 2.948320 2.782360 2.750041 2.721640 2.801323 2.928117 4.991897 5.366372 57.408866 57.404842 57.410783 57.407891 57.404469 57.398085 57.369867 57.387629 57.378536 57.395393 105.850098 105.840077 5.376294554435D+02 PT1288.100S 2017-08-28T17:02:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 -0.199590 -0.207427 0.042721 -0.437988 -0.452591 -0.528673 -0.516784 0.168617 -0.153236 -0.180953 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79181 -18.74557 -10.02180 -9.96939 -9.91954 -9.91727 -9.91607 -9.90678 -9.89486 -9.89312 -9.89172 -9.87572 -0.99036 -0.92120 -0.75293 -0.73260 -0.70638 -0.66653 -0.62455 -0.57970 -0.56893 -0.53659 -0.49949 -0.48506 -0.44974 -0.42943 -0.41901 -0.40766 -0.39646 -0.38717 -0.38480 -0.36642 -0.35731 -0.34658 -0.34271 -0.32235 -0.31961 -0.31414 -0.31201 -0.30697 -0.28809 -0.28567 -0.27022 -0.24233 -0.21339 -0.20644 -0.03936 -0.01112 0.04621 0.07693 0.08708 0.09492 0.10074 0.11146 0.11285 0.11607 0.13192 0.13706 0.14346 0.14973 0.15686 0.16332 0.17217 0.17628 0.18212 0.18771 0.19152 0.19789 0.19930 0.20272 0.21345 0.22202 0.23853 0.24764 0.25825 0.26965 0.27886 0.28330 0.28981 0.29966 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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0.47989 0.87654 0.78712 0.90464 0.04212 0.17620 0.13475 1.17429 0.81427 0.72665 0.63829 0.88669 0.86540 0.91299 0.14271 0.09885 0.18255 1.17427 0.81440 0.72676 0.67778 0.92297 0.85279 0.92050 0.22706 0.12027 0.22943 0.51649 0.26850 0.51123 0.27382 0.51158 0.27227 0.51395 0.25668 0.51311 0.27324 0.50854 0.29724 0.51032 0.26233 0.50629 0.25087 0.50834 0.23617 0.51579 0.26130 0.51529 0.26557 0.51087 0.28811 0.51406 0.28181 0.51089 0.27754 0.51129 0.27752 0.50948 0.25712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 -0.230698 -0.225817 0.031758 -0.426281 -0.426582 -0.493525 -0.503195 0.194736 -0.174107 -0.149778 -0.442679 -0.666230 0.215019 0.214954 0.216149 0.229369 0.213651 0.194213 0.227354 0.242836 0.255491 0.222914 0.219140 0.201023 0.204128 0.211564 0.211188 0.233403 0.00000 -6.15880199e-01 1.86852490e+00 2.27681701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5654 4.7493 0.5787 5.0340 -62.6386 -83.3763 -69.8482 -7.3826 -0.4062 -0.4279 9.3157 -11.4219 2.1062 -7.3826 -0.4062 -0.4279 -24.9937 30.2589 2.1165 7.5549 -1.8452 1.2039 -2.3166 -0.8117 7.7295 4.1255 -3039.2684 -939.2597 -157.6137 36.3230 -9.4446 -6.0978 -21.4861 -16.8385 -9.1106 -715.4014 -545.8231 -169.9007 -8.3944 -12.7568 21.3967 0 -540.3856351 5.173E-9 7.062E-6 6.9260318,-8.4919187,1.565887,-5.4887616,-0.3020016,-0.318134 C01 [X(C10H16O2)] -0.6158802 1.8685249 0.2276817 @ -0.000010475 -0.000010341 -0.000015978 0.000002713 -0.000023014 -0.000007089 0.000002671 -0.000002356 0.000006426 -0.000010156 0.000000358 -0.000000161 0.000002126 -0.000005094 0.000000888 0.000011120 -0.000001098 0.000004395 -0.000017165 -0.000002283 0.000004705 0.000024691 0.000026924 0.000007343 -0.000005976 0.000002428 0.000002506 0.000001227 -0.000002519 -0.000002663 0.000001043 -0.000001268 0.000000269 0.000006470 0.000007696 -0.000003735 -0.000002348 -0.000004720 0.000004967 -0.000001042 0.000000195 0.000004294 -0.000000704 -0.000002135 0.000008752 -0.000002479 -0.000005026 0.000004105 0.000001558 -0.000006703 0.000003185 -0.000008483 0.000003167 0.000005546 -0.000002540 0.000002926 0.000002683 0.000003234 0.000001773 -0.000005074 0.000004523 -0.000007590 -0.000005976 -0.000000069 0.000001686 0.000003729 -0.000003153 0.000007985 -0.000001385 0.000001848 0.000007658 -0.000001000 -0.000001345 0.000002288 0.000000207 0.000000571 0.000004596 -0.000007422 0.000001817 0.000004960 -0.000006643 0.000000322 -0.000000490 -0.000006872 152.1058 AuxInfo=1/0/N:12,11,10,9,5,6,4,7,3,8,2,1/CRV:3.3,4.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1s2s7;s6;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000118178 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,5,6,4,7,3,8,2,1/CRV:3.3,4.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1s2s7;s6;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19083.inp" -scrdir="/scratch/" chk=000118178-Freq.chk nprocshared=8 mem=21GB #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 000118178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 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 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 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 (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| 0.000130 0.000034 0.122911 0.031690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.598398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.1857310868 152 352 152 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,5,6,4,7,3,8,2,1/CRV:3.3,4.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1s2s7;s6;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275080 0.000000 1.506328 3.670797 0.000000 2.521655 4.163688 1.535252 0.000000 2.910047 3.750959 2.520301 1.541280 0.000000 2.433053 4.671370 1.542039 2.579727 3.918659 0.000000 2.530268 2.443530 2.979843 2.521547 1.542603 4.340539 0.000000 1.402571 1.247853 2.557933 2.922561 2.596689 3.730975 1.532236 0.000000 3.009881 5.102669 2.560640 3.925977 5.080304 1.514309 5.348145 4.411758 0.000000 3.622696 5.377898 3.629044 4.990971 6.101681 2.546281 6.102578 4.951815 1.356995 0.000000 4.804978 6.310748 4.925431 6.371051 7.385408 3.967265 7.333287 6.068094 2.551863 1.514221 0.000000 5.037664 6.008506 5.580625 7.055871 7.853201 4.908303 7.508984 6.079453 3.630970 2.543102 1.551454 0.000000 2.093681 4.064914 1.109837 2.172848 2.790261 2.185194 3.421514 3.028587 2.721040 3.919394 4.991522 5.665368 0.000000 2.855991 4.322935 2.178415 1.108234 2.189028 2.766384 2.768893 3.174240 4.236894 5.115154 6.586208 7.250923 3.091591 0.000000 3.457743 5.225105 2.155818 1.106256 2.193630 2.862480 3.493760 3.979176 4.180582 5.379162 6.723380 7.593982 2.464329 1.784132 0.000000 3.953865 4.598382 3.490568 2.195411 1.104944 4.758811 2.181299 3.524056 6.030251 7.069169 8.400017 8.911378 3.782628 2.554043 2.532274 0.000000 3.211608 4.058279 2.747061 2.175184 1.107995 4.229367 2.185155 2.985122 5.176103 6.285231 7.434879 7.903506 2.554952 3.098870 2.528479 1.778169 0.000000 3.384486 5.627856 2.145367 2.695478 4.170438 1.111170 4.914854 4.582610 2.162210 3.272299 4.601471 5.742034 2.586544 2.891140 2.536877 4.844922 4.447989 0.000000 2.608789 4.601667 2.163571 2.876673 4.213037 1.106187 4.396774 3.763457 2.163905 2.677262 4.191188 5.003193 3.081166 2.627735 3.335030 4.967647 4.760233 1.785043 0.000000 3.084790 2.815956 3.557657 2.888417 2.184494 4.693899 1.108683 2.121895 5.827473 6.469195 7.780514 7.943296 4.228916 2.697138 3.868966 2.444095 3.090472 5.241699 4.497233 0.000000 3.340905 2.620843 3.899095 3.491709 2.210570 5.332084 1.103531 2.132721 6.223512 6.962575 8.093543 8.142702 4.128980 3.830697 4.360936 2.619557 2.480290 5.915381 5.452131 1.769013 0.000000 3.530774 5.593207 2.920677 4.287386 5.325037 2.231789 5.749980 4.881694 1.102273 2.122498 2.780053 3.910160 2.641153 4.822992 4.373423 6.285014 5.194539 2.575819 3.129121 6.384848 6.527301 0.000000 3.666564 5.224702 3.869362 5.070031 6.194495 2.764728 6.035319 4.880048 2.119018 1.102119 2.229125 2.864019 4.422055 4.963326 5.575176 7.107361 6.556362 3.554265 2.431592 6.220268 6.942062 3.095613 0.000000 5.716354 7.262232 5.738303 7.103826 8.233860 4.581603 8.227593 7.000675 3.255383 2.157519 1.110128 2.177517 5.878642 7.219110 7.385891 9.205473 8.344348 5.068118 4.681738 8.595350 9.044249 3.529698 2.595893 0.000000 5.074693 6.669660 5.024890 6.498748 7.463366 4.188696 7.554977 6.354312 2.674917 2.156949 1.107158 2.190084 4.850715 6.879472 6.735156 8.488825 7.356231 4.696357 4.670096 8.130718 8.259556 2.438282 3.123244 1.779313 0.000000 5.157981 5.942247 5.839339 7.223519 8.035723 5.118687 7.556052 6.109209 4.045837 2.805660 2.203873 1.105877 6.116390 7.258257 7.847441 9.057475 8.226091 6.004083 4.970840 7.846180 8.221915 4.570532 2.681781 2.542917 3.113569 0.000000 6.076401 6.959992 6.592144 8.089937 8.866114 5.915065 8.532221 7.090418 4.553274 3.502391 2.204334 1.105652 6.581083 8.326368 8.586307 9.936635 8.848903 6.686445 6.061893 9.003446 9.118018 4.668298 3.880562 2.512441 2.535951 1.788554 0.000000 4.448012 5.208683 5.153741 6.644713 7.257980 4.784926 6.829838 5.366844 3.606608 2.813895 2.199852 1.104252 5.147860 6.937000 7.253987 8.342747 7.233980 5.708976 4.975503 7.347714 7.360561 3.799993 3.205282 3.102086 2.550412 1.783464 1.793308 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,5,6,4,7,3,8,2,1/CRV:3.3,4.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1s2s7;s6;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5553487 0.4376844 0.3542899 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= 5460 NPrTT= 27328 LenC2= 5049 LenP2D= 17037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.19D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 149 149 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.072133915898 -540.034786349822 0.037347566076 -540.237066190317 -0.202279840495 -540.106514305904 0.130551884414 -540.360700090962 -0.254185785058 -540.384895210347 -0.024195119385 -540.385379244781 -0.000484034434 -540.385506732104 -0.000127487323 -540.385543094842 -0.000036362738 -540.385544705026 -0.000001610184 -540.385651418977 -0.000106713951 -540.385651581675 -0.000000162698 -540.385651536995 0.000000044680 -540.385651597667 -0.000000060672 -540.385651602539 -0.000000004872 -540.385651602883 -0.000000000344 -540.385651602921 -0.000000000038 -540.385651602915 0.000000000005 -540.385651603 18 5.376293283262e+02 -2.645684480280e+03 8.744837692636e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409934. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.41D+02 6.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 7.66D+01 2.62D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 3.21D-01 7.42D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 1.07D-04 8.68D-04. 37 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 8.15D-09 8.48D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 2.23D-13 4.07D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 7.90D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.520 7.200 115.605 2.601 4.059 86.138 193.921 15.415 203.517 10.466 16.064 150.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT780.700S 2017-08-28T17:04:43.000+02:00 -18.79181 -18.74556 -10.02180 -9.96939 -9.91954 -9.91728 -9.91607 -9.90678 -9.89487 -9.89313 -9.89172 -9.87572 -0.99036 -0.92119 -0.75293 -0.73261 -0.70638 -0.66653 -0.62455 -0.57970 -0.56893 -0.53659 -0.49949 -0.48506 -0.44975 -0.42943 -0.41901 -0.40766 -0.39646 -0.38717 -0.38480 -0.36643 -0.35731 -0.34658 -0.34271 -0.32235 -0.31961 -0.31414 -0.31201 -0.30697 -0.28809 -0.28567 -0.27022 -0.24233 -0.21339 -0.20645 -0.03936 -0.01113 0.04622 0.07692 0.08708 0.09492 0.10074 0.11146 0.11284 0.11606 0.13192 0.13706 0.14346 0.14973 0.15686 0.16332 0.17217 0.17628 0.18212 0.18771 0.19152 0.19789 0.19930 0.20272 0.21345 0.22202 0.23854 0.24764 0.25824 0.26964 0.27886 0.28330 0.28980 0.29964 0.30460 0.31135 0.32947 0.33705 0.34003 0.35540 0.36426 0.36771 0.37470 0.38660 0.40117 0.40753 0.43206 0.43803 0.44962 0.46200 0.47733 0.48840 0.49853 0.50704 0.52123 0.53674 0.55241 0.60562 0.61568 0.65466 0.69253 0.71670 0.77064 0.80544 0.83307 0.84672 0.85752 0.88117 0.90533 0.90676 0.92441 0.95740 0.96832 0.99267 1.01325 1.02688 1.05739 1.08038 1.08410 1.09376 1.10308 1.13658 1.13927 1.14703 1.16004 1.19704 1.22112 1.31865 1.33756 1.35557 1.37490 1.42941 1.64019 1.76414 22.37825 22.42310 22.49043 22.55179 22.57330 22.62886 22.64649 22.64974 22.65986 22.73758 41.50520 41.57335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 -0.230719 -0.225838 0.031786 -0.426215 -0.426750 -0.493626 -0.503115 0.194805 -0.174158 -0.149755 -0.442661 -0.666232 0.215018 0.214943 0.216152 0.229392 0.213693 0.194236 0.227376 0.242817 0.255474 0.222944 0.219129 0.201028 0.204121 0.211553 0.211193 0.233408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.230719 -0.225838 0.246804 0.004879 0.016335 -0.072014 -0.004823 0.194805 0.048786 0.069374 -0.037512 -0.010078 0.00000 -6.93191495e-01 -1.84917149e+00 -1.50586498e-01 1.38519513e+02 7.19981026e+00 1.15605403e+02 2.60111406e+00 4.05880613e+00 8.61378937e+01 -13.9008 -6.7948 -0.0007 -0.0007 -0.0006 7.8189 15.7926 32.2746 59.6949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6143 32.2042 59.6406 90.2494 98.9658 113.5191 172.3047 207.9082 255.2839 275.1360 304.1052 386.1463 407.3171 425.4369 455.8165 496.8906 517.9725 531.6572 603.7453 699.2038 770.8287 803.3301 829.6215 870.9789 875.9924 901.7193 915.5056 944.9566 968.2656 1001.8357 1019.2822 1051.2947 1061.2647 1068.2699 1098.3076 1100.5180 1134.4874 1141.3913 1173.0448 1201.8907 1212.7840 1242.3389 1248.7101 1266.5357 1286.4356 1298.1067 1318.2847 1320.5914 1326.3029 1342.0373 1348.2588 1361.5042 1385.5287 1439.1807 1441.8510 1457.1816 1463.5003 1472.9205 1475.5085 1484.8499 1651.4931 1694.1118 2959.7034 2963.1941 2976.4302 2979.5198 2987.3665 2989.1387 2991.8044 3023.2898 3039.6051 3050.4029 3056.4526 3067.0251 3072.8875 3073.7003 3079.0218 3088.1760 2.7643 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