Gaussian 09 GINC-KIMIK2098 CBGUSER 000131912 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2068999999998 0 1 AuxInfo=1/0/N:13,14,23,22,21,18,16,20,15,10,24,17,11,9,12,19,8,7,6,4,5,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,18.1,19.2,22.1,23.1/rA:38OO1O1NNN2N1CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s2s3;;;s1;s4;s8s9;s9;s1s11;s8;s8;s11;s12;s5s15;s16s17;s4s6;s4;s19;s20;s21s22;s6s7;s10;s13;s13;s13;s14;s14;s14;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28583.inp" -scrdir="/scratch/" chk=000131912.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 000131912 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 3 4 4 4 5 6 6 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 8 12 5 5 9 19 20 17 19 24 24 10 13 14 10 11 25 12 15 16 26 27 28 29 30 31 17 32 18 33 18 34 21 22 35 23 36 23 37 38 1.4382 1.3676 1.2546 1.2545 1.3664 1.4228 1.4007 1.4203 1.3056 1.3331 1.1606 1.5071 1.5333 1.5343 1.3415 1.4758 1.0891 1.4024 1.4056 1.4001 1.0962 1.0967 1.0956 1.0957 1.0969 1.0964 1.3985 1.0879 1.391 1.0871 1.3901 1.0867 1.5114 1.3404 1.0858 1.3404 1.0799 1.4436 1.0833 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 19 2 2 3 19 1 1 1 10 10 13 4 4 10 8 8 9 9 9 12 1 1 11 8 8 8 26 26 27 8 8 8 29 29 30 11 11 17 12 12 18 5 5 15 16 16 17 4 4 6 4 4 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 19 20 20 3 17 17 24 10 13 14 13 14 14 10 11 11 9 25 25 12 15 15 11 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 15 18 18 17 34 34 6 21 21 22 35 35 23 36 36 23 37 37 22 38 38 118.0837 123.5608 119.1959 117.2433 122.0657 118.968 118.9663 115.3425 114.9014 107.6022 105.6374 109.8734 109.1361 109.5301 123.2218 120.4064 116.3701 124.1559 116.9439 118.8968 119.2668 122.9637 117.769 123.7166 115.2111 121.0586 110.8364 111.0022 111.9289 106.2911 108.3814 108.1853 112.0639 110.8502 110.8595 108.2944 108.2554 106.2973 121.1454 119.0206 119.8337 120.2335 120.3137 119.4517 119.9555 119.8739 120.1705 119.6087 118.1196 122.2715 126.7547 119.4478 113.7975 124.2343 114.8965 120.8692 117.8839 126.7211 115.395 119.3748 121.6489 118.9763 121.8157 120.6742 117.5101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 6 6 24 24 7 7 21 21 -1 -2 181.0812 estimate D2E/DX2|estimate D2E/DX2 179.9839 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 12 12 12 8 8 19 19 20 20 9 9 20 20 9 9 19 19 2 2 3 3 24 24 1 1 13 13 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 4 4 11 11 4 4 10 10 9 9 15 15 9 9 12 12 1 1 11 11 11 11 32 32 12 12 33 33 5 5 15 15 4 4 6 6 4 4 35 35 19 19 36 36 20 20 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 12 12 9 9 9 9 19 19 19 19 20 20 20 20 17 17 17 17 19 19 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 13 14 11 16 10 11 10 11 6 21 6 21 22 35 22 35 15 18 15 18 4 21 9 25 9 25 9 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 25 8 25 12 15 12 15 1 16 1 16 17 32 17 32 18 33 18 33 5 18 5 18 17 34 17 34 16 34 16 34 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 21.5609 -101.1549 141.9082 -15.6269 165.7109 89.4881 -90.015 -90.4931 90.0038 -0.1463 179.8882 179.8352 -0.1303 -179.9505 0.0202 0.0672 -179.9622 179.8976 -0.0088 -0.1157 179.978 -179.9711 -0.0039 -13.7761 166.9073 107.7116 -71.6051 -132.1767 48.5067 -54.5537 63.3261 -175.6812 179.6861 -62.4341 58.5586 59.8138 177.6937 -61.3137 176.5818 -62.2995 55.5065 -59.3666 61.7521 179.5581 60.9563 -177.925 -60.119 179.2443 -1.4515 -1.2341 178.0701 -171.7721 7.9645 8.6919 -171.5714 -0.2779 178.3091 179.9718 -1.4412 -178.9016 0.8905 0.8387 -179.3691 179.8473 -0.5219 1.1463 -179.2228 -179.8374 0.0687 0.3721 -179.7218 -0.1992 179.6407 -179.8332 0.0067 179.5074 -0.3256 -0.3988 179.7682 0.1015 -179.8474 -179.8683 0.1828 0.0294 179.9701 -179.9396 0.0011 -0.0045 -179.9741 179.9501 -0.0195 -0.0612 179.9093 179.9965 -0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12991 LenP2D= 41498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.43D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00307 0.00323 0.00934 0.01160 0.01422 0.01535 0.01638 0.01677 0.01743 0.01846 0.01893 0.01940 0.01953 0.02052 0.02065 0.02069 0.02106 0.02130 0.02151 0.02184 0.02214 0.02232 0.02327 0.02444 0.02695 0.03640 0.04270 0.05212 0.05545 0.05550 0.05666 0.05675 0.06554 0.08941 0.10022 0.10571 0.13643 0.15233 0.15532 0.15886 0.15957 0.15990 0.15999 0.16000 0.16000 0.16001 0.16004 0.16015 0.16022 0.16051 0.16210 0.17762 0.19951 0.21752 0.22164 0.22447 0.22513 0.23318 0.24026 0.24266 0.24771 0.24879 0.25021 0.25051 0.25091 0.25234 0.28463 0.28841 0.29403 0.30419 0.30901 0.33921 0.34049 0.34088 0.34107 0.34160 0.34189 0.34303 0.34898 0.35064 0.35164 0.35203 0.35323 0.35485 0.35609 0.35980 0.36615 0.38447 0.39975 0.41701 0.41806 0.42564 0.44501 0.45460 0.45815 0.46800 0.47154 0.48679 0.49065 0.54564 0.55667 0.57246 0.59660 0.72076 0.79869 0.81587 1.23554 RFO step: Lambda=-2.53643415D-08. 1 2 0.00150102 0.00000088 0.00000041 0.00000004 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 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 2.87946 2.62192 2.44447 2.44516 2.75661 2.68917 2.62353 2.78687 2.52338 2.52206 2.28156 2.87060 2.92027 2.90093 2.56572 2.77562 2.06916 2.70703 2.66318 2.67246 2.08618 2.08482 2.08760 2.08707 2.08408 2.08398 2.66363 2.06577 2.65291 2.06591 2.67480 2.06514 2.73789 2.61603 2.06389 2.62308 2.06718 2.71546 2.06261 2.06906 2.07299 2.06370 2.08429 2.13512 2.16208 2.06009 2.06099 2.15727 1.92465 1.87116 1.81343 1.91771 1.96696 1.96494 2.09638 2.06792 2.11859 2.11943 2.04831 2.10949 2.04425 2.16076 2.07646 2.12669 2.04564 2.10935 1.91822 1.93580 1.92335 1.90964 1.89694 1.87908 1.92182 1.93664 1.91755 1.89959 1.89297 1.89446 2.08349 2.12021 2.07949 2.09264 2.07173 2.11878 2.07531 2.08029 2.12752 2.07666 2.12393 2.08259 2.02702 2.02274 2.23342 2.11899 2.01375 2.15044 2.11863 2.04007 2.12446 2.06845 2.09033 2.12438 2.10233 2.09166 2.08918 3.25967 3.13470 0.60859 -1.47874 2.72063 -0.38227 2.81771 1.55141 -1.61560 -1.60297 1.51320 0.00175 -3.13845 -3.12666 0.01633 3.13970 -0.00373 -0.01523 3.12453 3.13220 -0.02120 -0.01540 3.11439 -3.12301 0.01699 -0.48823 2.76948 1.57066 -1.45482 -2.50589 0.75182 -1.00796 1.10597 -3.09811 -3.09973 -0.98579 1.09332 0.97568 3.08962 -1.11446 3.08150 -1.09742 0.99763 -1.11826 0.98600 3.08105 1.06284 -3.11608 -1.02103 -3.03974 -0.01831 0.12803 -3.13372 -2.95907 0.11893 0.15676 -3.04843 -0.02298 3.05812 -3.10418 -0.02307 -3.06892 0.07183 0.00798 -3.13446 3.10692 -0.04303 0.02310 -3.12685 3.13649 0.00704 -0.00428 -3.13373 -0.00789 3.12847 -3.14090 -0.00454 -3.13661 0.01009 -0.00720 3.13950 -0.00978 3.13889 3.13340 -0.00112 0.00646 3.14099 -3.13314 0.00138 0.00206 -3.13479 3.13623 -0.00063 -0.00006 3.13680 -3.13444 0.00241 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00015 -0.00016 0.00026 0.00025 -0.00002 -0.00003 -0.00022 -0.00014 0.00006 0.00013 -0.00004 -0.00001 -0.00011 -0.00008 -0.00002 -0.00004 0.00005 0.00003 0.00008 0.00005 0.00006 0.00003 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00008 -0.00003 -0.00013 -0.00007 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00006 -0.00003 0.00004 0.00002 0.00003 0.00000 2.87949 2.62187 2.44444 2.44514 2.75666 2.68922 2.62348 2.78688 2.52333 2.52205 2.28154 2.87060 2.92030 2.90090 2.56572 2.77560 2.06916 2.70707 2.66318 2.67247 2.08620 2.08483 2.08760 2.08707 2.08409 2.08400 2.66365 2.06579 2.65292 2.06592 2.67482 2.06514 2.73788 2.61607 2.06390 2.62311 2.06719 2.71547 2.06261 2.06907 2.07302 2.06369 2.08430 2.13512 2.16210 2.06009 2.06098 2.15733 1.92462 1.87118 1.81342 1.91764 1.96703 1.96497 2.09638 2.06789 2.11863 2.11941 2.04832 2.10950 2.04423 2.16079 2.07647 2.12667 2.04569 2.10933 1.91823 1.93580 1.92331 1.90968 1.89695 1.87906 1.92183 1.93668 1.91752 1.89959 1.89297 1.89445 2.08350 2.12020 2.07948 2.09265 2.07171 2.11879 2.07531 2.08032 2.12749 2.07668 2.12391 2.08259 2.02710 2.02271 2.23337 2.11903 2.01379 2.15036 2.11867 2.04003 2.12446 2.06843 2.09028 2.12445 2.10230 2.09166 2.08921 3.25968 3.13471 0.60866 -1.47856 2.72077 -0.38230 2.81765 1.54969 -1.61706 -1.60487 1.51158 0.00174 -3.13850 -3.12649 0.01646 3.13979 -0.00361 -0.01532 3.12447 3.13224 -0.02115 -0.01538 3.11442 -3.12302 0.01703 -0.48826 2.76947 1.57058 -1.45488 -2.50594 0.75179 -1.00804 1.10595 -3.09818 -3.09973 -0.98574 1.09332 0.97562 3.08962 -1.11451 3.08135 -1.09754 0.99750 -1.11842 0.98587 3.08091 1.06266 -3.11624 -1.02120 -3.03947 -0.01806 0.12802 -3.13376 -2.95929 0.11878 0.15682 -3.04829 -0.02302 3.05811 -3.10428 -0.02316 -3.06894 0.07179 0.00803 -3.13442 3.10700 -0.04297 0.02316 -3.12682 3.13651 0.00704 -0.00424 -3.13371 -0.00789 3.12846 -3.14087 -0.00452 -3.13666 0.01005 -0.00723 3.13948 -0.00986 3.13886 3.13327 -0.00119 0.00646 3.14101 -3.13318 0.00136 0.00206 -3.13477 3.13617 -0.00066 -0.00001 3.13682 -3.13441 0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.009721 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.814552e-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 3 4 4 4 5 6 6 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 8 12 5 5 9 19 20 17 19 24 24 10 13 14 10 11 25 12 15 16 26 27 28 29 30 31 17 32 18 33 18 34 21 22 35 23 36 23 37 38 1.5237 1.3875 1.2936 1.2939 1.4587 1.423 1.3883 1.4747 1.3353 1.3346 1.2074 1.5191 1.5453 1.5351 1.3577 1.4688 1.095 1.4325 1.4093 1.4142 1.104 1.1032 1.1047 1.1044 1.1028 1.1028 1.4095 1.0932 1.4039 1.0932 1.4154 1.0928 1.4488 1.3843 1.0922 1.3881 1.0939 1.437 1.0915 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 9 19 2 2 3 19 1 1 1 10 10 13 4 4 10 8 8 9 9 9 12 1 1 11 8 8 8 26 26 27 8 8 8 29 29 30 11 11 17 12 12 18 5 5 15 16 16 17 4 4 6 4 4 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 19 20 20 3 17 17 24 10 13 14 13 14 14 10 11 11 9 25 25 12 15 15 11 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 15 18 18 17 34 34 6 21 21 22 35 35 23 36 36 23 37 37 22 38 38 118.7736 118.2414 119.4208 122.3335 123.8781 118.0346 118.0863 123.6024 110.2745 107.2093 103.9017 109.8769 112.6984 112.583 120.114 118.4832 121.3863 121.4343 117.3595 120.865 117.1269 123.8025 118.9727 121.8506 117.2065 120.857 109.9057 110.9132 110.1999 109.4145 108.6867 107.6634 110.1122 110.9615 109.8676 108.8384 108.4593 108.5444 119.3749 121.4789 119.1461 119.8994 118.7015 121.3974 118.9067 119.1918 121.8979 118.9838 121.692 119.3235 116.1396 115.8946 127.9658 121.4094 115.3796 123.2109 121.3885 116.8875 121.7227 118.5133 119.7672 121.7183 120.4546 119.8436 119.7013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 6 24 7 21 -1 186.7652 -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 12 12 12 8 8 19 19 20 20 9 9 20 20 9 9 19 19 2 2 3 3 24 24 1 1 13 13 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 4 4 11 11 4 4 10 10 9 9 15 15 9 9 12 12 1 1 11 11 11 11 32 32 12 12 33 33 5 5 15 15 4 4 6 6 4 4 35 35 19 19 36 36 20 20 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 12 12 9 9 9 9 19 19 19 19 20 20 20 20 17 17 17 17 19 19 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 13 14 11 16 10 11 10 11 6 21 6 21 22 35 22 35 15 18 15 18 4 21 9 25 9 25 9 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 25 8 25 12 15 12 15 1 16 1 16 17 32 17 32 18 33 18 33 5 18 5 18 17 34 17 34 16 34 16 34 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 34.8694 -84.7253 155.8809 -21.9025 161.4426 88.8895 -92.567 -91.8435 86.7 0.1002 -179.82 -179.1442 0.9356 179.8918 -0.2135 -0.8724 179.0223 179.4616 -1.2149 -0.8822 178.4412 -178.9355 0.9734 -27.9735 158.6796 89.9921 -83.3549 -143.577 43.0761 -57.7521 63.3674 -177.5084 -177.6013 -56.4819 62.6424 55.9026 177.0221 -63.8537 176.5569 -62.8776 57.1599 -64.0717 56.4939 176.5313 60.8961 -178.5384 -58.5009 -174.164 -1.0488 7.3356 -179.5492 -169.5424 6.8139 8.9817 -174.6619 -1.3168 175.2174 -177.8562 -1.3219 -175.836 4.1157 0.4572 -179.5911 178.0134 -2.4653 1.3234 -179.1553 179.7076 0.4033 -0.2453 -179.5496 -0.4521 179.248 -179.9602 -0.2601 -179.7148 0.5779 -0.4124 179.8802 -0.5606 179.8452 179.5303 -0.0639 0.3703 179.9656 -179.5159 0.0794 0.1179 -179.6104 179.6925 -0.0358 -0.0034 179.7253 -179.5903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2068999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85935 0.94244 0.90975 1.14391 1.02181 1.29628 0.31319 0.17006 0.44879 1.13266 0.85889 0.98457 0.91914 1.00656 1.27060 1.04616 0.23745 0.38642 0.36257 1.13266 0.85890 0.98466 0.91833 1.01549 1.26157 1.04678 0.24088 0.38263 0.36256 1.15904 0.83104 0.81557 0.74592 1.02644 1.12456 0.98631 0.12785 0.33212 0.06867 1.15951 0.83051 0.89634 0.58635 0.96234 1.02792 0.98348 0.05920 0.17289 0.30118 1.15943 0.83065 0.86400 0.68210 1.04624 1.00212 0.97452 0.19995 0.27870 -0.02354 1.16030 0.82973 0.93807 0.73214 0.96910 0.87547 0.91682 0.19981 0.22346 0.20643 1.17441 0.81388 0.75033 0.46205 0.75781 0.85493 0.92399 0.03117 -0.03061 0.05650 1.17419 0.81391 0.75707 0.29085 0.84496 0.94127 0.85898 -0.13094 -0.04623 0.17943 1.17437 0.81384 0.75292 0.55171 0.91811 0.93978 0.75558 0.16678 0.04389 0.19516 1.17423 0.81377 0.74649 0.44956 0.90015 0.92746 0.82550 -0.14937 -0.22439 0.23429 1.17437 0.81367 0.77588 0.31898 0.98080 0.78148 0.80308 0.00480 0.05024 0.17332 1.17421 0.81424 0.72799 0.68532 0.93860 0.93311 0.85832 0.21238 0.22859 0.11839 1.17422 0.81423 0.72780 0.69353 0.93762 0.88199 0.90825 0.21946 0.15742 0.19569 1.17431 0.81387 0.74897 0.60969 0.95253 0.93314 0.75144 0.17425 0.17795 0.19999 1.17429 0.81403 0.74780 0.55307 0.93193 0.93118 0.79031 0.13175 0.03084 0.23968 1.17422 0.81390 0.76227 0.32934 0.96254 0.80107 0.87611 -0.25637 -0.05681 0.21404 1.17435 0.81397 0.75489 0.57564 0.95223 0.93771 0.74062 0.13053 0.11850 0.20289 1.17438 0.81414 0.76863 0.33055 0.84892 0.81410 0.88190 0.10088 0.16004 -0.01226 1.17436 0.81407 0.76559 0.43526 0.94861 0.84163 0.81770 0.11433 0.18864 0.08324 1.17433 0.81398 0.75461 0.55453 0.87209 0.80255 0.95694 0.14380 0.20024 0.00462 1.17428 0.81416 0.74650 0.52859 0.88571 0.82595 0.95028 0.00462 0.16606 0.13531 1.17441 0.81399 0.76056 0.53697 0.89260 0.77703 0.94800 0.13508 0.19889 -0.04150 1.17440 0.81395 0.77812 0.27969 0.88665 0.85350 0.87070 0.20413 0.20438 0.18816 0.51362 0.21812 0.51076 0.24690 0.51119 0.24063 0.51130 0.26387 0.51221 0.26976 0.51195 0.25383 0.51091 0.24205 0.50896 0.19126 0.51283 0.21874 0.50985 0.19337 0.51620 0.21713 0.50819 0.19796 0.51500 0.23979 0.51943 0.23213 -1.4601 -8.4782 6.3657 10.7020 -146.8975 -149.1466 -142.2836 8.5997 25.3958 6.6033 -0.7882 -3.0374 3.8256 8.5997 25.3958 6.6033 -65.4717 -141.7682 63.4979 46.9754 -26.5901 93.7628 -37.6852 -1.8397 -0.3937 24.1758 -5143.2569 -4191.4618 -1354.9560 33.9290 443.6111 210.0940 14.2495 211.1462 41.1561 -1675.8319 -1254.0959 -878.9757 150.6144 19.0846 -62.6465 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 0 308.2068999999998 AuxInfo=1/0/N:13,14,23,22,21,18,16,20,15,10,24,17,11,9,12,19,8,7,6,4,5,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,18.1,19.2,22.1,23.1/rA:38OO1O1NNN2N1CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s2s3;;;s1;s4;s8s9;s9;s1s11;s8;s8;s11;s12;s5s15;s16s17;s4s6;s4;s19;s20;s21s22;s6s7;s10;s13;s13;s13;s14;s14;s14;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.355626 0.000000 6.378416 2.283314 0.000000 4.285146 6.510556 5.031506 0.000000 5.655347 1.293557 1.293922 5.261943 0.000000 4.993724 6.943392 5.479380 2.341465 5.747990 0.000000 7.149471 8.409201 6.913843 4.803983 7.329181 2.537543 0.000000 1.523747 7.439293 7.077873 3.851118 6.571425 4.339377 6.415516 0.000000 2.837446 6.152554 5.155886 1.458733 5.022264 2.702969 5.209110 2.510411 0.000000 2.496694 7.272885 6.465001 2.441042 6.221128 3.300476 5.616960 1.519056 1.357722 0.000000 2.464702 4.807841 4.175818 2.515720 3.776602 3.409686 5.737711 2.919761 1.468792 2.465350 0.000000 1.387458 5.008845 5.010881 3.797818 4.269469 4.527948 6.713540 2.506416 2.475507 2.837832 1.432499 0.000000 2.470469 7.788917 7.475834 4.551127 6.967416 4.200726 5.775218 1.545338 3.321162 2.508361 3.608593 3.216234 0.000000 2.408801 8.680425 8.412602 4.933008 7.867681 5.662076 7.697644 1.535105 3.733302 2.542391 4.251163 3.682840 2.562539 0.000000 3.731001 3.644707 2.766877 2.954183 2.484209 3.710191 5.811854 4.319078 2.539021 3.765490 1.409294 2.448256 4.854014 5.655141 0.000000 2.391484 4.177982 4.804408 4.978350 3.775146 5.612570 7.624131 3.769583 3.786910 4.251805 2.475908 1.414203 4.282204 4.791591 2.840693 0.000000 4.180800 2.375164 2.376108 4.356604 1.474748 4.957647 6.826029 5.129658 3.808221 4.898032 2.433451 2.794721 5.587786 6.409493 1.409533 2.428996 0.000000 3.682228 2.774790 3.653326 5.210476 2.492904 5.797040 7.677317 4.930436 4.313418 5.112759 2.848888 2.439280 5.370928 6.068344 2.469559 1.403859 1.415441 0.000000 5.214591 6.923803 5.231390 1.423050 5.652454 1.335316 3.504716 4.624520 2.473359 3.287645 3.377391 4.688485 4.904857 5.815298 3.567055 5.810418 4.937382 5.919419 0.000000 5.007880 6.841400 5.277161 1.388312 5.611988 3.634406 5.967578 4.706761 2.458644 3.300939 3.319869 4.526431 5.673304 5.529271 3.563452 5.603973 4.854716 5.748493 2.462886 0.000000 6.586842 7.647091 5.672764 2.434127 6.359521 2.502503 3.851385 5.989171 3.773692 4.571341 4.643461 6.016777 6.313726 7.074499 4.585022 7.078267 5.903199 7.036704 1.448828 2.801417 0.000000 6.384023 7.552785 5.710946 2.418061 6.307276 4.200237 6.177347 6.015938 3.741775 4.553617 4.573215 5.854080 6.889253 6.804386 4.561750 6.871019 5.809666 6.860159 2.871010 1.384345 2.452255 0.000000 7.070370 7.931453 5.894406 2.794907 6.652732 3.737206 5.232337 6.563205 4.253617 5.073617 5.118350 6.494955 7.157193 7.492348 4.996656 7.526268 6.278016 7.440673 2.474013 2.424964 1.388074 1.436960 0.000000 6.128002 7.654349 6.136570 3.605832 6.509214 1.334619 1.207351 5.419464 4.025714 4.509288 4.624511 5.672145 4.983310 6.724262 4.770283 6.659007 5.891885 6.758155 2.353049 4.806349 2.965455 5.132678 4.346126 0.000000 3.475965 8.256570 7.272022 2.670880 7.152703 3.466350 5.621542 2.243939 2.137211 1.094953 3.466775 3.930173 3.036661 2.788490 4.670626 5.343465 5.890541 6.188072 3.343453 3.385685 4.441408 4.453424 4.894564 4.563471 0.000000 2.685183 8.116108 8.089281 5.577952 7.437666 5.230340 6.653665 2.183686 4.268887 3.467513 4.317590 3.591981 1.103960 2.782193 5.526886 4.389597 6.044996 5.581253 5.974275 6.657663 7.395428 7.915272 8.232572 5.944677 4.018333 0.000000 2.747313 7.062022 6.696181 4.255592 6.230204 3.540144 4.996892 2.195979 3.112252 2.739891 3.186472 3.001503 1.103238 3.518899 4.233020 3.974162 4.938877 4.851696 4.413834 5.505591 5.840479 6.667030 6.798967 4.238011 3.400813 1.801538 0.000000 3.444081 8.712120 8.204048 4.765818 7.817890 4.192722 5.513107 2.188011 3.760937 2.779206 4.372765 4.203707 1.104708 2.849658 5.604387 5.348301 6.479465 6.391033 4.938694 5.899694 6.255988 7.004727 7.149515 4.818660 2.904641 1.794597 1.782446 0.000000 3.395366 9.563057 9.121575 5.177923 8.678863 5.729764 7.589093 2.177679 4.168344 2.832622 4.954962 4.591487 2.821983 1.104430 6.358070 5.782997 7.243130 7.018265 5.907396 5.792179 7.085994 6.956857 7.536050 6.684793 2.660238 3.133897 3.839945 2.662599 0.000000 2.670178 8.666071 8.383881 4.919089 7.855995 6.079227 8.299364 2.187263 3.822737 2.785754 4.336319 3.820766 3.521421 1.102848 5.685284 4.883226 6.428113 6.109216 5.997736 5.242159 7.160406 6.506464 7.375584 7.246247 3.001607 3.793928 4.360927 3.856480 1.795171 0.000000 2.603787 8.942836 8.934776 5.883714 8.257091 6.460523 8.380440 2.173331 4.584345 3.488779 4.845544 3.988161 2.798542 1.102796 6.217764 4.855872 6.782459 6.222978 6.736445 6.522783 8.049900 7.830772 8.518316 7.465724 3.840566 2.563728 3.796457 3.202119 1.790869 1.790543 0.000000 4.643871 3.960856 2.413163 2.656376 2.676029 3.387052 5.382279 4.996370 2.813113 4.156515 2.188616 3.453510 5.494517 6.334978 1.093158 3.933306 2.163950 3.447547 3.025033 3.161599 3.789133 3.892131 4.158146 4.358392 4.888628 6.285016 4.826181 6.098101 6.919213 6.344078 7.009831 0.000000 2.588647 4.858257 5.786323 5.923071 4.672035 6.515627 8.463261 4.068226 4.637191 4.860654 3.455413 2.163353 4.514424 4.843769 3.933541 1.093232 3.433126 2.182908 6.780687 6.535888 8.087512 7.840932 8.540792 7.535094 5.926750 4.357423 4.368925 5.613821 5.887589 4.955766 4.664572 5.026348 0.000000 4.574430 2.429710 3.975547 6.272989 2.690839 6.799045 8.545860 5.904567 5.406001 6.183678 3.941208 3.441737 6.278953 6.972574 3.447563 2.185646 2.170903 1.092823 6.946869 6.758649 8.018651 7.822303 8.401455 7.689740 7.264736 6.366027 5.754241 7.327581 7.958939 7.001267 7.017172 4.329120 2.547525 0.000000 4.630886 6.776213 5.484714 2.102383 5.636492 4.443502 6.886935 4.512280 2.588601 3.281845 3.263951 4.234511 5.706258 5.151440 3.640978 5.251666 4.782008 5.491107 3.412273 1.092164 3.891356 2.182995 3.443497 5.697375 3.478293 6.594737 5.674052 6.042425 5.535040 4.679141 6.104870 3.497023 6.099769 6.470729 0.000000 7.382031 8.187638 6.163041 3.415844 6.927102 2.766085 3.284158 6.724070 4.641378 5.373718 5.452444 6.805764 6.839474 7.851271 5.324039 7.831789 6.578473 7.739613 2.174679 3.894979 1.093906 3.456875 2.172597 2.700881 5.202398 7.911655 6.285712 6.690423 7.792451 8.037364 8.798628 4.492909 8.840202 8.688430 4.984167 0.000000 7.070710 8.036323 6.228291 3.401193 6.847186 5.290232 7.238658 6.779395 4.605005 5.357996 5.356024 6.560298 7.779276 7.426839 5.296311 7.507816 6.436688 7.462229 3.962297 2.146649 3.447233 1.091487 2.214808 6.214305 5.230610 8.775834 7.623370 7.914862 7.594765 6.989427 8.452821 4.652242 8.448057 8.373592 2.524670 4.372629 0.000000 8.162809 8.670798 6.533162 3.889784 7.415657 4.646018 5.778793 7.642309 5.348474 6.144433 6.183393 7.570296 8.213797 8.535124 5.964816 8.565575 7.187671 8.405772 3.464618 3.416007 2.153637 2.196077 1.094898 5.050700 5.900295 9.296582 7.844362 8.157217 8.532376 8.394593 9.575079 5.054971 9.592588 9.330370 4.358600 2.508191 2.553402 0.000000 0.2484396 0.2133505 0.1522165 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= 258 258 258 259 259 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 13016 LenP2D= 41504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.77D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.76770033840 -1098.77305071180 -0.005350373401 -1091.57198413310 7.201066578706 -1098.74535781397 -7.173373680872 -1099.14618390783 -0.400826093861 -1098.95368537948 0.192498528353 -1099.28140713022 -0.327721750745 -1099.30438601254 -0.022978882314 -1099.30665403857 -0.002268026031 -1099.30776268714 -0.001108648573 -1099.30843256566 -0.000669878521 -1099.30845914738 -0.000026581714 -1099.30847295456 -0.000013807181 -1099.30848670669 -0.000013752135 -1099.30849922883 -0.000012522137 -1099.30850263241 -0.000003403582 -1099.30855807738 -0.000055444965 -1099.30855850624 -0.000000428867 -1099.30855823223 0.000000274012 -1099.30855853042 -0.000000298185 -1099.30855857952 -0.000000049102 -1099.30855858278 -0.000000003258 -1099.30855858329 -0.000000000518 -1099.30855858329 0.000000000005 -1099.30855858331 -0.000000000021 -1099.30855858 25 1.095771130664e+03 -6.517521999975e+03 2.344792159088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 2818572288 MDV= 2168659358 LenX= 2168659358 LenY= 2168587093 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.74428552e-01 -3.33558019e+00 2.50444735e+00 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015479198 0.004985234 0.006245517 -0.049186359 0.018850910 -0.007536894 0.049107943 0.020625930 0.007941305 0.068293315 0.036145043 0.006401095 0.001078737 -0.002062126 -0.000073757 -0.029806979 -0.017371719 -0.028814106 0.068791020 0.037054476 -0.051975744 0.023215793 -0.032896053 -0.003596395 -0.059398291 -0.013886664 -0.024744777 0.008074787 -0.010890629 0.003298311 0.012132443 0.016634003 0.002376630 -0.017410829 -0.000397544 -0.003656915 -0.000720930 0.003324918 -0.010349188 -0.004175977 -0.002801328 0.007663890 0.013249093 -0.002667492 0.003774028 -0.006367053 0.002353096 -0.000382208 0.007780726 -0.020600956 0.000738309 -0.020452371 -0.006344068 -0.002476666 0.046917927 0.027381316 0.020792398 -0.030095129 -0.015967531 0.000856414 -0.032450688 -0.017925359 0.012114878 0.029506221 0.016108924 0.004462976 0.003728674 0.002739047 0.041846355 -0.067940663 -0.037233124 0.025593378 0.002188597 -0.005346001 -0.000315505 -0.004774895 -0.004265936 0.001920093 0.003034197 0.004868358 -0.002594834 0.004541186 -0.002563500 0.000210511 0.004474133 -0.002178082 -0.001796796 0.001185359 0.002326191 0.005054020 -0.003776626 -0.001709792 -0.004157114 0.002091456 0.004387491 0.000130788 -0.001396000 -0.005153644 -0.000440301 -0.000840286 0.007023733 -0.000286100 -0.005609023 -0.002867815 0.000654647 -0.003528321 -0.002149186 -0.017636486 -0.002573696 -0.001347221 0.006339796 0.006591707 0.003817102 0.002418448 0.068791020 0.020445057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.36284454535 -1099.36285368001 -0.000009134659 -1099.36285321747 0.000000462536 -1099.36285369626 -0.000000478795 -1099.36285376920 -0.000000072931 -1099.36285378758 -0.000000018385 -1099.36285378863 -0.000000001053 -1099.36285378884 -0.000000000201 -1099.36285378882 0.000000000015 -1099.36285378885 -0.000000000029 -1099.36285379 10 1.094194675336e+03 -6.489936682731e+03 2.332200219467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 2818572288 MDV= 2168659358 LenX= 2168659358 LenY= 2168587093 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.826157 -18.797234 -18.797131 -14.209096 -14.106410 -14.019239 -13.982738 -10.023841 -10.010852 -10.007908 -9.993689 -9.993209 -9.978758 -9.961061 -9.957927 -9.951016 -9.949639 -9.948881 -9.946678 -9.946406 -9.945803 -9.941309 -9.917241 -9.911344 -1.106042 -1.004111 -0.959127 -0.950482 -0.876328 -0.829926 -0.803311 -0.797246 -0.775921 -0.758416 -0.727730 -0.725068 -0.703411 -0.654452 -0.644906 -0.636145 -0.632833 -0.610541 -0.583405 -0.568329 -0.545703 -0.525682 -0.507666 -0.502904 -0.488340 -0.475337 -0.473195 -0.466917 -0.455131 -0.443874 -0.440755 -0.433503 -0.428090 -0.424798 -0.419201 -0.407413 -0.393832 -0.387817 -0.378705 -0.373959 -0.369236 -0.365621 -0.361488 -0.349798 -0.344973 -0.340995 -0.324555 -0.321284 -0.306791 -0.303113 -0.301592 -0.280039 -0.278559 -0.266395 -0.255449 -0.253035 -0.236165 -0.225705 -0.217203 -0.202306 -0.136082 -0.111500 -0.105264 -0.070965 -0.057118 -0.023342 0.011757 0.023295 0.026535 0.052000 0.056343 0.068384 0.075092 0.078423 0.084406 0.088154 0.094257 0.099737 0.102847 0.106699 0.109591 0.115929 0.121917 0.122229 0.130393 0.135199 0.138579 0.148075 0.150780 0.158339 0.164698 0.172441 0.174158 0.181068 0.183036 0.185506 0.202272 0.205226 0.205915 0.208904 0.224488 0.229331 0.236760 0.241057 0.247130 0.253346 0.260023 0.264037 0.271094 0.278968 0.279876 0.289981 0.298092 0.302086 0.306695 0.313781 0.317028 0.325638 0.329292 0.331386 0.331771 0.337360 0.343359 0.346024 0.349533 0.358620 0.360433 0.368409 0.370839 0.372472 0.381330 0.388456 0.392426 0.397847 0.405474 0.415714 0.422615 0.439808 0.444377 0.451707 0.455739 0.469553 0.473598 0.478932 0.488243 0.499920 0.507028 0.517265 0.524343 0.534504 0.537860 0.549924 0.562657 0.567036 0.572488 0.578272 0.581206 0.584305 0.594500 0.606700 0.610710 0.622983 0.645379 0.655306 0.665450 0.677983 0.685368 0.703526 0.717579 0.725452 0.740828 0.758935 0.791320 0.808697 0.818404 0.828955 0.835792 0.844461 0.862900 0.877878 0.885204 0.888847 0.907533 0.915608 0.930094 0.934645 0.950027 0.952895 0.962102 0.976374 0.985406 1.017633 1.040172 1.051215 1.052978 1.064272 1.090219 1.092334 1.100429 1.112852 1.120215 1.144527 1.156643 1.171365 1.201156 1.216740 1.248061 1.250414 1.260588 1.323828 1.369216 1.382765 1.401678 1.421233 1.432442 1.473886 1.539293 1.552923 1.756383 1.795037 22.255601 22.356937 22.446552 22.466976 22.495192 22.511413 22.525738 22.547896 22.573732 22.604857 22.608965 22.612928 22.641987 22.690729 22.700150 22.722512 22.756715 31.350752 31.503859 31.517575 31.542405 41.450692 41.547758 41.563579 29.115604 29.116791 29.116962 22.046820 22.044303 22.045334 22.048861 15.957276 15.961002 15.954279 15.954292 15.955575 15.953629 15.952014 15.955702 15.952813 15.952660 15.954224 15.954998 15.954059 15.950400 15.953749 15.955398 15.955440 2.490478 2.476781 1.877430 2.814942 2.026557 1.613597 1.634288 2.152381 1.620135 1.812766 1.725938 1.795398 1.683818 1.408751 1.952623 1.686444 1.580713 1.561489 1.575259 1.832313 1.527024 1.503745 1.526213 2.184154 1.463955 1.729159 1.415146 1.685773 1.569435 1.419334 1.384538 1.754927 1.516558 1.253933 1.443248 1.340732 1.352270 1.404816 1.147714 1.197106 1.380767 1.409698 1.483006 1.321688 1.234635 1.285959 1.581501 1.588979 1.329264 1.720874 1.533270 1.304622 1.993381 2.354024 2.385617 1.452635 2.584376 1.771896 1.799472 1.677601 2.481855 1.572989 1.564121 1.628445 1.726881 1.848469 2.184772 1.959078 1.768059 2.187619 1.938500 1.234256 2.058176 1.889954 1.920930 1.898281 1.404181 1.495593 1.457269 1.399349 1.264004 1.420543 1.468734 1.583790 1.643161 1.181585 1.585688 1.445395 1.323000 2.001574 1.473741 1.408887 1.685294 1.544577 1.423938 1.566888 1.891147 1.479981 1.762833 1.559928 1.719423 1.668060 1.481339 1.634000 1.665275 1.673249 1.496596 1.376399 1.611370 1.722890 1.531563 1.776284 1.401128 1.623066 1.715134 1.738652 1.856281 1.785812 1.893383 1.679840 1.665583 1.611852 1.921698 1.659258 1.791780 1.914599 1.997456 1.676792 2.493887 1.852348 1.943438 1.949380 2.163571 1.794511 2.352087 2.378820 2.024603 2.099329 2.008918 2.133649 2.008125 1.958302 1.848326 1.686437 1.882300 2.046601 2.023243 2.360303 2.165221 2.118298 2.232163 2.552767 2.655449 2.144968 2.140643 2.430036 2.093155 2.943471 2.878017 1.741463 2.428471 2.334853 2.579512 2.151403 1.991267 2.474763 2.540447 2.109401 2.216848 2.356210 2.293734 2.362227 2.730019 2.343494 2.466129 2.744847 2.687186 2.857507 3.109298 2.698408 2.760210 2.786897 2.861817 2.980139 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0.00000 -2.28760645e-01 -2.81709344e+00 2.92883730e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5815 -7.1603 7.4444 10.3454 -140.3004 -147.5141 -148.4399 13.8321 27.3884 4.4020 5.1177 -2.0960 -3.0218 13.8321 27.3884 4.4020 -9.2851 -131.8358 101.9852 60.6817 8.7979 84.0353 -51.1004 14.1757 -8.7872 8.5083 -4533.8554 -4208.9782 -1763.0260 292.3614 327.5291 348.0725 -87.6873 308.2502 -61.1022 -1580.8927 -1273.1106 -903.5434 46.6068 -6.4402 37.7912 0 -1099.3628538 3.835E-9 1.478E-5 3.804921,-1.5583135,-2.2466075,10.283807,20.3626096,3.2728032 C01 [X(C17H14N4O3)] -0.2287606 -2.8170934 2.9288373 @ -0.000032948 0.000058911 -0.000005188 0.000004028 -0.000004013 -0.000003073 0.000004006 -0.000000053 -0.000002074 -0.000009845 -0.000013447 -0.000011907 -0.000010750 -0.000003188 -0.000001198 -0.000030991 -0.000016034 0.000009403 -0.000009580 -0.000003338 0.000015788 0.000053750 -0.000060423 0.000008033 0.000016732 0.000009970 0.000024058 -0.000005251 0.000005738 -0.000031064 -0.000002844 0.000012429 0.000016574 -0.000012545 -0.000051042 0.000004860 -0.000003597 0.000007477 -0.000007954 0.000003328 0.000010875 -0.000001781 -0.000003783 -0.000013412 -0.000004661 -0.000002915 0.000015653 0.000000421 0.000004666 0.000032184 -0.000000616 -0.000000829 -0.000014420 -0.000003010 0.000020496 0.000001931 -0.000001775 -0.000008222 0.000019741 0.000000143 -0.000006482 -0.000005402 0.000012150 -0.000006098 0.000001195 0.000008973 0.000011036 0.000005949 -0.000005841 0.000035394 0.000011962 -0.000032269 0.000001506 -0.000001002 0.000004206 -0.000001151 -0.000003826 -0.000000120 0.000004269 0.000001340 -0.000000782 0.000003257 -0.000001522 0.000003820 0.000001338 0.000000243 0.000001507 -0.000000853 -0.000001967 0.000006006 -0.000003322 -0.000001402 -0.000001170 0.000003887 0.000001699 0.000000488 -0.000002789 -0.000003230 -0.000000589 -0.000004301 -0.000002435 -0.000002144 -0.000003700 -0.000001139 0.000002906 -0.000001318 0.000000138 -0.000008525 -0.000004745 0.000000519 0.000002790 0.000001166 0.000003342 0.000003616 308.2068999999998 AuxInfo=1/0/N:13,14,23,22,21,18,16,20,15,10,24,17,11,9,12,19,8,7,6,4,5,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,18.1,19.2,22.1,23.1/rA:38OO1O1NNN2N1CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s2s3;;;s1;s4;s8s9;s9;s1s11;s8;s8;s11;s12;s5s15;s16s17;s4s6;s4;s19;s20;s21s22;s6s7;s10;s13;s13;s13;s14;s14;s14;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000131912 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:13,14,23,22,21,18,16,20,15,10,24,17,11,9,12,19,8,7,6,4,5,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,18.1,19.2,22.1,23.1/rA:38OO1O1NNN2N1CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s2s3;;;s1;s4;s8s9;s9;s1s11;s8;s8;s11;s12;s5s15;s16s17;s4s6;s4;s19;s20;s21s22;s6s7;s10;s13;s13;s13;s14;s14;s14;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32103.inp" -scrdir="/scratch/" chk=000131912-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 000131912 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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| 0.000163 0.000047 0.025750 0.008136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.1789259689 268 632 268 84 84 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 38 38 38 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 0 308.2068999999998 AuxInfo=1/0/N:13,14,23,22,21,18,16,20,15,10,24,17,11,9,12,19,8,7,6,4,5,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,18.1,19.2,22.1,23.1/rA:38OO1O1NNN2N1CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s2s3;;;s1;s4;s8s9;s9;s1s11;s8;s8;s11;s12;s5s15;s16s17;s4s6;s4;s19;s20;s21s22;s6s7;s10;s13;s13;s13;s14;s14;s14;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.355626 0.000000 6.378416 2.283314 0.000000 4.285146 6.510557 5.031507 0.000000 5.655346 1.293557 1.293923 5.261943 0.000000 4.993724 6.943392 5.479380 2.341465 5.747990 0.000000 7.149471 8.409201 6.913843 4.803983 7.329182 2.537543 0.000000 1.523747 7.439293 7.077874 3.851118 6.571425 4.339378 6.415517 0.000000 2.837446 6.152553 5.155885 1.458734 5.022263 2.702969 5.209110 2.510412 0.000000 2.496694 7.272885 6.465002 2.441042 6.221127 3.300477 5.616960 1.519057 1.357722 0.000000 2.464702 4.807841 4.175819 2.515720 3.776602 3.409685 5.737711 2.919761 1.468791 2.465350 0.000000 1.387458 5.008845 5.010882 3.797819 4.269468 4.527948 6.713541 2.506417 2.475507 2.837832 1.432499 0.000000 2.470469 7.788917 7.475834 4.551127 6.967415 4.200726 5.775218 1.545338 3.321161 2.508361 3.608592 3.216234 0.000000 2.408802 8.680425 8.412602 4.933009 7.867681 5.662077 7.697644 1.535105 3.733302 2.542391 4.251163 3.682841 2.562539 0.000000 3.731000 3.644707 2.766877 2.954183 2.484208 3.710191 5.811854 4.319078 2.539020 3.765489 1.409294 2.448256 4.854014 5.655141 0.000000 2.391483 4.177983 4.804409 4.978351 3.775146 5.612570 7.624131 3.769583 3.786910 4.251805 2.475908 1.414202 4.282204 4.791591 2.840693 0.000000 4.180799 2.375164 2.376109 4.356604 1.474748 4.957647 6.826030 5.129658 3.808221 4.898032 2.433451 2.794721 5.587786 6.409493 1.409533 2.428996 0.000000 3.682227 2.774790 3.653326 5.210476 2.492903 5.797039 7.677317 4.930436 4.313417 5.112759 2.848888 2.439280 5.370928 6.068344 2.469558 1.403860 1.415440 0.000000 5.214591 6.923803 5.231391 1.423049 5.652454 1.335316 3.504717 4.624520 2.473359 3.287645 3.377391 4.688486 4.904857 5.815297 3.567056 5.810419 4.937382 5.919419 0.000000 5.007880 6.841401 5.277162 1.388312 5.611988 3.634406 5.967579 4.706761 2.458644 3.300939 3.319869 4.526432 5.673304 5.529270 3.563453 5.603973 4.854717 5.748492 2.462886 0.000000 6.586842 7.647091 5.672765 2.434127 6.359521 2.502503 3.851386 5.989171 3.773692 4.571341 4.643461 6.016778 6.313725 7.074498 4.585022 7.078267 5.903200 7.036704 1.448828 2.801417 0.000000 6.384023 7.552785 5.710946 2.418060 6.307275 4.200237 6.177347 6.015939 3.741775 4.553617 4.573216 5.854081 6.889253 6.804386 4.561750 6.871019 5.809666 6.860158 2.871010 1.384345 2.452255 0.000000 7.070369 7.931453 5.894406 2.794907 6.652732 3.737206 5.232337 6.563206 4.253617 5.073617 5.118349 6.494955 7.157193 7.492348 4.996656 7.526268 6.278016 7.440672 2.474013 2.424964 1.388073 1.436960 0.000000 6.128002 7.654349 6.136570 3.605832 6.509214 1.334619 1.207351 5.419464 4.025715 4.509289 4.624511 5.672146 4.983310 6.724262 4.770284 6.659007 5.891886 6.758154 2.353050 4.806350 2.965456 5.132678 4.346127 0.000000 3.475965 8.256570 7.272022 2.670881 7.152703 3.466350 5.621542 2.243939 2.137212 1.094953 3.466774 3.930173 3.036661 2.788490 4.670626 5.343465 5.890541 6.188072 3.343452 3.385685 4.441407 4.453425 4.894564 4.563472 0.000000 2.685183 8.116109 8.089281 5.577953 7.437666 5.230340 6.653666 2.183686 4.268888 3.467513 4.317590 3.591982 1.103960 2.782193 5.526887 4.389597 6.044997 5.581254 5.974276 6.657663 7.395428 7.915272 8.232572 5.944678 4.018333 0.000000 2.747313 7.062022 6.696181 4.255592 6.230204 3.540145 4.996893 2.195979 3.112251 2.739890 3.186471 3.001503 1.103237 3.518899 4.233021 3.974163 4.938877 4.851696 4.413834 5.505591 5.840479 6.667030 6.798967 4.238011 3.400812 1.801539 0.000000 3.444080 8.712120 8.204047 4.765818 7.817889 4.192722 5.513107 2.188011 3.760937 2.779207 4.372764 4.203707 1.104708 2.849658 5.604386 5.348301 6.479464 6.391033 4.938694 5.899694 6.255988 7.004727 7.149515 4.818660 2.904641 1.794597 1.782445 0.000000 3.395366 9.563057 9.121575 5.177923 8.678863 5.729764 7.589093 2.177678 4.168344 2.832622 4.954961 4.591487 2.821983 1.104429 6.358069 5.782996 7.243130 7.018265 5.907395 5.792178 7.085994 6.956857 7.536050 6.684793 2.660238 3.133896 3.839944 2.662599 0.000000 2.670179 8.666072 8.383881 4.919089 7.855994 6.079227 8.299364 2.187262 3.822737 2.785754 4.336319 3.820767 3.521420 1.102848 5.685284 4.883227 6.428113 6.109216 5.997735 5.242159 7.160405 6.506464 7.375584 7.246247 3.001606 3.793928 4.360927 3.856479 1.795170 0.000000 2.603787 8.942836 8.934776 5.883714 8.257090 6.460524 8.380440 2.173331 4.584345 3.488779 4.845543 3.988161 2.798542 1.102796 6.217763 4.855872 6.782459 6.222978 6.736444 6.522783 8.049899 7.830772 8.518316 7.465724 3.840566 2.563728 3.796456 3.202119 1.790870 1.790543 0.000000 4.643871 3.960857 2.413164 2.656375 2.676029 3.387052 5.382280 4.996370 2.813113 4.156515 2.188616 3.453510 5.494517 6.334979 1.093159 3.933306 2.163950 3.447546 3.025033 3.161599 3.789133 3.892131 4.158146 4.358392 4.888627 6.285017 4.826181 6.098101 6.919213 6.344078 7.009830 0.000000 2.588647 4.858257 5.786323 5.923071 4.672034 6.515627 8.463261 4.068225 4.637190 4.860654 3.455413 2.163352 4.514424 4.843770 3.933541 1.093231 3.433126 2.182909 6.780687 6.535887 8.087511 7.840931 8.540792 7.535094 5.926750 4.357423 4.368924 5.613820 5.887588 4.955766 4.664571 5.026347 0.000000 4.574430 2.429710 3.975547 6.272989 2.690839 6.799045 8.545860 5.904567 5.406000 6.183678 3.941208 3.441737 6.278953 6.972575 3.447563 2.185646 2.170903 1.092823 6.946870 6.758649 8.018651 7.822303 8.401454 7.689740 7.264736 6.366028 5.754241 7.327581 7.958939 7.001268 7.017172 4.329120 2.547525 0.000000 4.630886 6.776213 5.484714 2.102383 5.636491 4.443503 6.886935 4.512280 2.588601 3.281845 3.263951 4.234511 5.706258 5.151440 3.640978 5.251666 4.782008 5.491106 3.412272 1.092163 3.891356 2.182995 3.443497 5.697376 3.478293 6.594737 5.674052 6.042424 5.535040 4.679141 6.104870 3.497022 6.099768 6.470729 0.000000 7.382031 8.187638 6.163042 3.415845 6.927102 2.766085 3.284158 6.724071 4.641379 5.373719 5.452444 6.805765 6.839475 7.851272 5.324040 7.831789 6.578474 7.739613 2.174680 3.894980 1.093907 3.456876 2.172598 2.700881 5.202398 7.911656 6.285713 6.690423 7.792451 8.037365 8.798628 4.492909 8.840202 8.688431 4.984167 0.000000 7.070710 8.036323 6.228291 3.401192 6.847185 5.290232 7.238658 6.779395 4.605005 5.357996 5.356024 6.560298 7.779276 7.426839 5.296311 7.507816 6.436688 7.462228 3.962296 2.146649 3.447232 1.091487 2.214808 6.214305 5.230610 8.775834 7.623370 7.914862 7.594765 6.989428 8.452821 4.652241 8.448056 8.373592 2.524670 4.372629 0.000000 8.162809 8.670798 6.533163 3.889784 7.415657 4.646018 5.778793 7.642309 5.348474 6.144432 6.183393 7.570296 8.213797 8.535124 5.964816 8.565575 7.187672 8.405772 3.464617 3.416007 2.153637 2.196077 1.094898 5.050700 5.900295 9.296582 7.844362 8.157217 8.532376 8.394592 9.575078 5.054971 9.592588 9.330370 4.358600 2.508191 2.553402 0.000000 C17H14N4O3 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 0 308.2068999999998 AuxInfo=1/0/N:13,14,23,22,21,18,16,20,15,10,24,17,11,9,12,19,8,7,6,4,5,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,18.1,19.2,22.1,23.1/rA:38OO1O1NNN2N1CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s2s3;;;s1;s4;s8s9;s9;s1s11;s8;s8;s11;s12;s5s15;s16s17;s4s6;s4;s19;s20;s21s22;s6s7;s10;s13;s13;s13;s14;s14;s14;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2484396 0.2133505 0.1522165 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= 14878 NPrTT= 77574 LenC2= 13016 LenP2D= 41504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.77D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.82188704965 -1098.81659409816 0.005292951485 -1091.69846547965 7.118128618512 -1098.72305854589 -7.024593066239 -1099.12176677582 -0.398708229925 -1099.11222866679 0.009538109021 -1099.32993671353 -0.217708046734 -1099.35254843339 -0.022611719859 -1099.36130146869 -0.008753035301 -1099.36220506908 -0.000903600386 -1099.36242253268 -0.000217463609 -1099.36260070125 -0.000178168563 -1099.36269375675 -0.000093055506 -1099.36281512851 -0.000121371751 -1099.36285872159 -0.000043593085 -1099.36286589488 -0.000007173291 -1099.36288393236 -0.000018037476 -1099.36288729406 -0.000003361704 -1099.36288233571 0.000004958355 -1099.36288777671 -0.000005441002 -1099.36288799701 -0.000000220305 -1099.36288799933 -0.000000002320 -1099.36288800067 -0.000000001334 -1099.36288800087 -0.000000000202 -1099.36288800092 -0.000000000049 -1099.36288800096 -0.000000000038 -1099.36288800 26 1.094194382542e+03 -6.489935980942e+03 2.332199784430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 8.67D+02 1.85D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 8.01D+02 1.08D+01. 114 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.62D+00 2.00D-01. 114 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.00D-03 9.37D-03. 94 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.07D-06 1.17D-04. 23 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 8.63D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.34D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 576 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.640 10.438 267.038 4.612 3.554 212.123 505.771 19.830 585.212 12.929 2.903 483.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6540S 2017-07-15T22:48:56.000+02:00 -18.82617 -18.79723 -18.79713 -14.20910 -14.10642 -14.01924 -13.98274 -10.02384 -10.01086 -10.00791 -9.99368 -9.99322 -9.97877 -9.96107 -9.95793 -9.95101 -9.94965 -9.94889 -9.94668 -9.94641 -9.94581 -9.94132 -9.91724 -9.91135 -1.10604 -1.00412 -0.95913 -0.95048 -0.87633 -0.82993 -0.80331 -0.79725 -0.77592 -0.75842 -0.72773 -0.72507 -0.70341 -0.65445 -0.64491 -0.63615 -0.63283 -0.61054 -0.58341 -0.56833 -0.54571 -0.52568 -0.50767 -0.50291 -0.48834 -0.47534 -0.47320 -0.46692 -0.45513 -0.44387 -0.44076 -0.43350 -0.42809 -0.42480 -0.41920 -0.40742 -0.39384 -0.38782 -0.37871 -0.37396 -0.36924 -0.36562 -0.36149 -0.34980 -0.34498 -0.34100 -0.32456 -0.32129 -0.30679 -0.30312 -0.30159 -0.28004 -0.27856 -0.26640 -0.25545 -0.25304 -0.23616 -0.22571 -0.21720 -0.20231 -0.13608 -0.11150 -0.10526 -0.07097 -0.05712 -0.02334 0.01176 0.02329 0.02652 0.05199 0.05634 0.06838 0.07509 0.07842 0.08440 0.08815 0.09425 0.09973 0.10284 0.10669 0.10959 0.11593 0.12192 0.12222 0.13037 0.13519 0.13858 0.14808 0.15079 0.15832 0.16469 0.17244 0.17415 0.18106 0.18303 0.18549 0.20226 0.20521 0.20588 0.20889 0.22448 0.22931 0.23675 0.24104 0.24709 0.25332 0.26001 0.26405 0.27108 0.27894 0.27987 0.28994 0.29808 0.30207 0.30669 0.31376 0.31702 0.32562 0.32928 0.33137 0.33176 0.33736 0.34335 0.34599 0.34952 0.35859 0.36041 0.36841 0.37082 0.37247 0.38133 0.38843 0.39243 0.39782 0.40546 0.41572 0.42263 0.43977 0.44436 0.45169 0.45574 0.46956 0.47359 0.47893 0.48825 0.49991 0.50699 0.51726 0.52434 0.53449 0.53788 0.54992 0.56265 0.56700 0.57249 0.57826 0.58116 0.58430 0.59450 0.60667 0.61068 0.62296 0.64537 0.65530 0.66539 0.67798 0.68537 0.70349 0.71755 0.72545 0.74085 0.75893 0.79131 0.80868 0.81839 0.82895 0.83580 0.84446 0.86289 0.87787 0.88520 0.88887 0.90752 0.91561 0.93012 0.93464 0.95001 0.95289 0.96210 0.97637 0.98543 1.01762 1.04018 1.05120 1.05297 1.06426 1.09023 1.09234 1.10043 1.11281 1.12022 1.14453 1.15666 1.17136 1.20116 1.21679 1.24807 1.25042 1.26059 1.32384 1.36923 1.38272 1.40167 1.42123 1.43243 1.47389 1.53930 1.55293 1.75640 1.79502 22.25560 22.35693 22.44655 22.46697 22.49519 22.51141 22.52574 22.54789 22.57372 22.60485 22.60896 22.61293 22.64198 22.69072 22.70015 22.72252 22.75671 31.35075 31.50385 31.51757 31.54240 41.45069 41.54775 41.56358 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 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.265647 -0.211963 -0.212630 -0.291299 0.014049 -0.055574 -0.083315 0.206612 0.377459 -0.306560 0.297228 0.124996 -0.673287 -0.706081 -0.502389 -0.337443 0.372571 -0.383032 0.175690 -0.191609 -0.266776 -0.223339 -0.166906 -0.262004 0.264585 0.235599 0.256466 0.225892 0.213065 0.236061 0.243435 0.299154 0.265171 0.292631 0.272022 0.274348 0.243859 0.248960 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 21 22 23 24 O O O N N N N C C C C C C C C C C C C C C C C C -0.265647 -0.211963 -0.212630 -0.291299 0.014049 -0.055574 -0.083315 0.206612 0.377459 -0.041975 0.297228 0.124996 0.044670 -0.013520 -0.203235 -0.072271 0.372571 -0.090400 0.175690 0.080413 0.007572 0.020519 0.082054 -0.262004 0.00000 7.89121592e-01 2.42405972e+00 -3.17291007e+00 2.45639750e+02 1.04380427e+01 2.67038115e+02 4.61205698e+00 3.55350879e+00 2.12122637e+02 -6.3500 -2.9976 -0.0008 -0.0007 0.0005 2.6332 10.9658 33.4317 49.0504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7851 33.4175 49.0368 49.6489 62.1063 103.3220 105.1768 114.3227 124.7196 133.1401 177.4813 184.6270 186.5741 215.5641 229.4772 269.0243 279.4390 292.0294 302.7431 362.9570 372.6795 396.3418 409.6437 435.4877 466.9122 481.8966 486.1704 503.6722 513.0853 518.5698 524.6838 531.8050 565.3008 602.0874 617.1186 638.0433 653.8527 704.5983 716.0307 725.3332 741.1106 754.8131 758.2836 778.0289 813.3268 842.5383 847.8853 848.4584 862.9608 874.7847 923.0525 935.0557 936.3078 950.5783 956.7747 984.9534 990.8800 998.9101 1023.1240 1056.2102 1077.2532 1109.9701 1124.9271 1131.2750 1156.5451 1162.2424 1192.9053 1205.5260 1216.3072 1250.9049 1255.0603 1265.5520 1292.7015 1322.7348 1334.9161 1365.8447 1380.1959 1387.1551 1397.4131 1409.7059 1433.9541 1445.2092 1451.6921 1455.7992 1470.3950 1473.8791 1480.9421 1540.1749 1566.4997 1575.0215 1614.5287 1640.2955 1667.2898 2131.7035 2991.8322 2999.3940 3091.8772 3101.0323 3102.3610 3109.5924 3152.0531 3153.1043 3171.1255 3174.0317 3178.3945 3179.2174 3191.1054 3202.7999 8.3446 5.6793 5.9664 5.0436 10.6684 4.5919 5.8090 5.7305 4.9903 5.7475 3.9867 1.5968 2.1866 3.7755 1.2076 3.9382 4.3444 4.0908 5.8347 4.1874 4.4693 5.7294 3.5626 4.2333 5.4698 4.3383 3.7652 3.3019 5.5780 7.5380 5.0004 5.1214 4.7350 7.2918 8.0649 5.4640 6.8330 6.1945 4.5727 6.7865 7.3544 1.4564 3.4151 5.6155 5.1565 1.5177 1.5264 1.4264 6.5660 3.6435 1.5985 1.4767 1.3592 1.7500 3.4916 1.3427 1.3203 1.3085 2.6134 4.9680 2.0757 2.7550 1.5362 2.2267 1.8118 1.1578 3.0603 2.7365 4.8251 2.3870 1.7827 1.8992 2.4767 3.2417 3.1279 7.9467 1.2113 2.0371 1.2172 9.3916 3.8224 2.2169 1.0514 1.0544 1.2216 2.1970 1.1412 7.2424 6.7775 7.8814 7.6167 6.4553 9.4781 12.6104 1.0349 1.0357 1.0994 1.0996 1.1019 1.1008 1.0884 1.0932 1.0892 1.0949 1.0919 1.0919 1.0969 1.1013 0.0006 0.0037 0.0085 0.0073 0.0242 0.0289 0.0379 0.0441 0.0457 0.0600 0.0740 0.0321 0.0448 0.1034 0.0375 0.1679 0.1999 0.2055 0.3151 0.3250 0.3657 0.5303 0.3522 0.4730 0.7026 0.5936 0.5243 0.4935 0.8652 1.1943 0.8110 0.8534 0.8915 1.5574 1.8096 1.3106 1.7212 1.8119 1.3813 2.1036 2.3799 0.4889 1.1570 2.0028 2.0097 0.6348 0.6465 0.6050 2.8809 1.6428 0.8024 0.7607 0.7020 0.9317 1.8832 0.7675 0.7638 0.7692 1.6118 3.2653 1.4192 1.9999 1.1453 1.6790 1.4279 0.9215 2.5658 2.3432 4.2057 2.2007 1.6545 1.7922 2.4385 3.3417 3.2841 8.7346 1.3595 2.3095 1.4004 10.9963 4.6308 2.7281 1.3054 1.3166 1.5561 2.8119 1.4746 10.1222 9.7990 11.5194 11.6979 10.2332 15.5236 33.7625 5.4580 5.4895 6.1921 6.2304 6.2485 6.2717 6.3712 6.4036 6.4534 6.4990 6.4988 6.5022 6.5812 6.6559 3.9574 0.7377 2.4903 2.4210 0.9351 0.8302 2.0469 3.9107 0.6496 0.9800 0.2415 0.8493 0.8257 0.1631 0.4497 0.7058 0.0541 3.4363 1.3882 0.0166 4.2271 0.7500 3.5346 2.7222 2.1917 1.2326 7.0728 11.4254 0.9096 0.4117 3.6838 4.7183 7.4196 12.1783 0.7343 0.3427 9.6267 20.9636 2.9235 14.8746 1.9928 59.6049 24.0779 4.4780 17.2584 15.0723 36.0984 4.5824 29.1033 24.2169 2.4311 12.9468 1.6176 5.8208 15.7597 0.6852 0.3831 0.4199 4.4145 2.6431 36.1075 20.9553 50.4805 142.6489 13.2705 25.8692 57.2822 317.6358 187.2393 100.7785 8.9558 9.1059 11.0121 59.3624 16.2140 160.9566 27.0325 20.6980 20.5123 21.3823 9.5988 4.0416 4.5241 1.9579 27.2007 27.6777 20.3516 17.0371 413.2410 39.3016 85.1126 233.8814 35.3956 302.6903 7.5657 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