Gaussian 09 GINC-KIMIK2067 CBGUSER 000299291 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 315.6464999999998 0 1 AuxInfo=1/0/N:23,19,22,21,20,18,17,14,12,16,8,15,11,9,7,10,13,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s3s7;s5;s8;s2s4s10;s9;s6s11;s1s12;s14s16;s11;s3;s15;s18;s20s21;s19;s5;s12;s14;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26540.inp" -scrdir="/scratch/" chk=000299291.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299291 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 35 16 16 16 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 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 16 17 18 18 19 19 19 20 20 21 21 22 23 23 23 16 9 13 10 19 13 7 11 24 15 37 38 8 10 9 12 14 13 15 18 16 25 17 26 20 17 27 21 28 23 29 30 22 31 22 32 33 34 35 36 1.7216 1.353 1.4608 1.3829 1.4748 1.1977 1.3797 1.4411 1.0245 1.4225 1.0139 1.0134 1.4727 1.3869 1.4107 1.4154 1.4205 1.4458 1.4223 1.4029 1.3833 1.0927 1.3789 1.0916 1.4094 1.4143 1.0926 1.3958 1.0935 1.5148 1.1049 1.1 1.3941 1.0877 1.3988 1.0883 1.0903 1.0949 1.0993 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 11 15 15 37 5 5 8 7 7 9 2 2 8 3 3 7 5 5 15 8 8 16 2 2 4 9 9 17 6 6 11 1 1 12 14 14 16 11 11 21 3 3 3 23 23 29 15 15 22 18 18 22 20 20 21 19 19 19 34 34 35 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 19 11 24 24 37 38 38 8 10 10 9 12 12 8 14 14 7 13 13 15 18 18 16 25 25 4 10 10 17 26 26 11 20 20 12 17 17 16 27 27 21 28 28 23 29 30 29 30 30 22 31 31 22 32 32 21 33 33 34 35 36 35 36 36 121.2347 113.5404 126.3592 118.8402 114.3392 114.9199 114.6253 110.4508 117.313 125.0461 117.6351 118.5144 123.9305 117.5524 123.0565 114.7493 122.1936 120.6855 115.0781 124.0034 118.8845 120.8215 120.204 119.8314 120.3056 119.8629 110.763 115.5293 133.6774 119.0986 118.5748 122.3266 120.8014 120.1938 118.8041 119.3506 118.3778 122.2716 119.0518 121.1059 119.8423 120.0306 119.5605 120.3929 103.1525 107.4609 108.711 112.9919 113.2912 110.7191 120.2775 119.9055 119.8157 120.0346 119.748 120.2174 120.6177 119.5766 119.805 111.418 111.3964 110.8479 108.4754 107.9417 106.5682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 13 13 9 9 19 19 10 10 10 11 11 24 24 7 7 24 24 37 37 38 38 5 5 10 10 5 5 8 8 7 7 12 12 7 7 9 9 2 2 8 8 3 3 7 7 5 5 18 18 5 5 15 15 8 8 25 25 9 9 26 26 6 6 11 11 1 1 12 12 11 11 28 28 3 3 3 29 29 29 30 30 30 15 15 31 31 18 18 32 32 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 13 13 10 10 19 19 19 7 7 7 7 11 11 11 11 15 15 15 15 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 8 14 4 10 7 13 23 29 30 8 10 8 10 15 18 15 18 11 20 11 20 9 12 9 12 3 13 3 13 2 14 2 14 16 25 16 25 17 26 17 26 2 4 2 4 6 20 6 20 21 28 21 28 1 17 1 17 16 27 16 27 22 31 22 31 14 27 14 27 22 32 22 32 34 35 36 34 35 36 34 35 36 21 33 21 33 20 33 20 33 0.7252 -179.5622 -177.6669 0.6083 -112.5238 72.8053 174.0099 -66.3863 53.4886 171.5535 -9.3502 -0.1836 178.9126 129.3684 -54.0732 -58.5736 117.9848 -38.3954 146.8138 -167.9476 17.2616 178.9987 -1.6179 -0.1661 179.2172 8.3041 -177.5199 -172.6023 1.5738 -0.9699 179.3385 179.6072 -0.0844 -179.5316 0.3504 -0.1428 179.7392 -179.5148 0.5031 0.2006 -179.7815 172.6772 -9.5529 -1.7939 175.976 -0.2389 174.623 -176.8191 -1.9571 -174.8304 6.6194 1.6827 -176.8675 -179.8306 0.2608 0.2869 -179.6218 -0.0865 179.9629 179.8949 -0.0557 175.6631 -3.9195 0.7691 -178.8136 179.9479 -0.1009 -0.1426 179.8086 -0.1991 179.8019 178.3389 -1.6601 176.1443 -62.5704 55.9149 60.4305 -178.2843 -59.7989 -66.5163 54.7689 173.2543 0.7021 -179.6215 -179.7149 -0.0385 -1.0016 179.3227 178.9974 -0.6783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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= 75993 LenC2= 12880 LenP2D= 41010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00197 0.00414 0.00681 0.01224 0.01398 0.01467 0.01563 0.01670 0.01750 0.01778 0.01830 0.01857 0.01900 0.01985 0.01995 0.02042 0.02046 0.02078 0.02082 0.02099 0.02111 0.02122 0.02125 0.02130 0.02142 0.02163 0.02228 0.02547 0.03388 0.04867 0.05592 0.05627 0.05703 0.05832 0.11018 0.13406 0.15458 0.15866 0.15906 0.15914 0.15993 0.15998 0.15999 0.16000 0.16003 0.16019 0.16073 0.16084 0.16279 0.21768 0.21925 0.22212 0.22458 0.22594 0.23616 0.24098 0.24344 0.24527 0.24833 0.24868 0.24983 0.25098 0.25501 0.26380 0.27420 0.30102 0.30958 0.32992 0.33669 0.33706 0.33730 0.34193 0.34253 0.34501 0.34505 0.34621 0.34688 0.34787 0.35028 0.35089 0.35223 0.36582 0.37862 0.38591 0.39047 0.39963 0.40632 0.41253 0.41508 0.42111 0.42643 0.43262 0.43819 0.44144 0.44642 0.45355 0.45585 0.45975 0.46494 0.47253 0.47392 0.48980 0.50708 0.53176 0.54768 0.57848 1.01583 RFO step: Lambda=-4.86673692D-08. 1 2 3 0.00133492 0.00000184 0.00000000 0.00000141 0.00000004 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 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 3.44511 2.63537 2.74893 2.63780 2.83208 2.36462 2.62954 2.69584 1.94005 2.67687 1.93072 1.92650 2.77466 2.65763 2.69190 2.69430 2.66628 2.76081 2.70306 2.67056 2.64677 2.06725 2.65851 2.06603 2.67744 2.67107 2.06577 2.66639 2.06561 2.88215 2.08284 2.09409 2.66787 2.07303 2.67377 2.06873 2.06985 2.08930 2.08523 2.08503 2.11889 2.07968 2.26687 2.03092 1.96629 2.05572 2.04835 2.00996 2.05846 2.15037 2.07322 2.07312 2.15566 2.05434 2.12364 2.03256 2.12672 2.05445 2.08898 2.13827 2.02383 2.15899 2.09619 2.09033 2.11594 2.07627 2.03043 2.02617 2.22534 2.09196 2.07341 2.11780 2.06861 2.13391 2.07962 2.07388 2.07550 2.13373 2.06849 2.10936 2.10524 2.09654 2.08680 2.09977 1.84747 1.90058 1.89026 1.96665 1.95405 1.90216 2.10186 2.08272 2.09842 2.09544 2.08792 2.09973 2.09608 2.08873 2.09831 1.91374 1.94149 1.92872 1.89849 1.89176 1.88860 0.02343 -3.09387 3.04916 -0.14207 -2.46410 0.73468 2.99389 -1.17064 0.89559 2.55042 -0.64301 -0.36473 2.72503 2.79027 -0.44957 -0.57108 2.47227 -0.74761 2.44337 3.01413 -0.07807 3.04370 -0.08518 -0.04841 3.10589 0.03337 3.11604 3.12271 -0.07780 0.07585 -3.09134 -3.07772 0.03828 3.08815 -0.09233 -0.04086 3.06185 3.10771 -0.02685 -0.00955 3.13907 -3.03138 0.05413 0.17025 -3.02742 -0.08241 3.01136 -3.12953 -0.03576 -3.02162 0.10652 0.01785 -3.13719 -3.13933 0.01593 0.04026 -3.08766 -0.01668 3.14032 3.11770 -0.00849 3.11514 -0.04695 0.02324 -3.13885 -3.11435 0.01189 0.01357 3.13980 0.01291 3.14000 -3.11513 0.01197 3.13256 -1.04994 1.04828 1.05708 -3.12541 -1.02719 -1.09450 1.00619 3.10441 0.00722 3.13658 -3.11370 0.01567 -0.02555 3.12834 3.13064 0.00134 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00006 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00011 -0.00003 -0.00006 0.00008 -0.00002 -0.00020 0.00007 0.00012 0.00002 0.00004 -0.00006 -0.00005 0.00002 0.00003 -0.00009 -0.00002 0.00011 -0.00007 -0.00001 0.00008 -0.00001 0.00002 -0.00001 -0.00010 0.00005 -0.00016 0.00002 0.00001 0.00017 -0.00003 0.00007 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00008 -0.00003 0.00001 -0.00002 0.00008 0.00009 0.00012 0.00024 0.00008 0.00105 0.00115 0.00189 0.00188 0.00202 -0.00037 -0.00019 0.00029 0.00048 0.00075 0.00067 0.00011 0.00003 0.00022 0.00036 0.00100 0.00115 0.00009 -0.00007 -0.00008 -0.00025 0.00018 0.00008 0.00037 0.00027 -0.00009 -0.00013 0.00006 0.00002 0.00010 0.00008 -0.00006 -0.00008 -0.00001 -0.00002 0.00002 0.00002 -0.00036 -0.00056 -0.00026 -0.00046 -0.00001 -0.00014 0.00006 -0.00008 0.00006 0.00012 -0.00003 0.00004 0.00002 0.00005 0.00004 0.00007 -0.00003 0.00004 -0.00002 0.00005 0.00001 0.00005 0.00016 0.00020 0.00002 -0.00005 -0.00001 -0.00008 0.00005 0.00008 -0.00002 0.00002 0.00073 0.00072 0.00074 0.00073 0.00072 0.00074 0.00048 0.00047 0.00049 -0.00013 -0.00006 -0.00018 -0.00011 0.00003 -0.00004 -0.00001 -0.00008 3.44515 2.63534 2.74896 2.63774 2.83211 2.36460 2.62955 2.69584 1.94007 2.67693 1.93074 1.92650 2.77457 2.65767 2.69193 2.69423 2.66625 2.76064 2.70313 2.67049 2.64674 2.06724 2.65851 2.06603 2.67737 2.67100 2.06575 2.66637 2.06561 2.88214 2.08286 2.09408 2.66786 2.07301 2.67371 2.06872 2.06984 2.08929 2.08522 2.08500 2.11883 2.07960 2.26685 2.03088 1.96624 2.05550 2.04826 2.00982 2.05848 2.15033 2.07325 2.07309 2.15568 2.05436 2.12368 2.03253 2.12671 2.05444 2.08899 2.13826 2.02375 2.15910 2.09616 2.09027 2.11602 2.07625 2.03023 2.02624 2.22546 2.09198 2.07345 2.11774 2.06856 2.13393 2.07965 2.07379 2.07548 2.13383 2.06842 2.10935 2.10532 2.09653 2.08681 2.09976 1.84737 1.90062 1.89010 1.96667 1.95407 1.90233 2.10183 2.08279 2.09839 2.09546 2.08791 2.09972 2.09609 2.08872 2.09831 1.91379 1.94141 1.92869 1.89850 1.89174 1.88868 0.02352 -3.09375 3.04940 -0.14199 -2.46305 0.73583 2.99578 -1.16876 0.89761 2.55005 -0.64319 -0.36444 2.72551 2.79102 -0.44890 -0.57097 2.47229 -0.74739 2.44373 3.01514 -0.07692 3.04379 -0.08525 -0.04850 3.10565 0.03355 3.11612 3.12308 -0.07753 0.07576 -3.09147 -3.07766 0.03830 3.08825 -0.09225 -0.04092 3.06177 3.10770 -0.02687 -0.00952 3.13909 -3.03174 0.05357 0.17000 -3.02787 -0.08242 3.01121 -3.12947 -0.03584 -3.02156 0.10665 0.01783 -3.13716 -3.13931 0.01598 0.04030 -3.08759 -0.01671 3.14036 3.11768 -0.00844 3.11514 -0.04690 0.02339 -3.13865 -3.11432 0.01184 0.01356 3.13972 0.01296 3.14009 -3.11515 0.01199 3.13329 -1.04922 1.04903 1.05781 -3.12469 -1.02645 -1.09403 1.00666 3.10490 0.00708 3.13652 -3.11388 0.01556 -0.02552 3.12830 3.13064 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.008896 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.478131e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 16 17 18 18 19 19 19 20 20 21 21 22 23 23 23 16 9 13 10 19 13 7 11 24 15 37 38 8 10 9 12 14 13 15 18 16 25 17 26 20 17 27 21 28 23 29 30 22 31 22 32 33 34 35 36 1.8231 1.3946 1.4547 1.3959 1.4987 1.2513 1.3915 1.4266 1.0266 1.4165 1.0217 1.0195 1.4683 1.4064 1.4245 1.4258 1.4109 1.461 1.4304 1.4132 1.4006 1.0939 1.4068 1.0933 1.4168 1.4135 1.0932 1.411 1.0931 1.5252 1.1022 1.1081 1.4118 1.097 1.4149 1.0947 1.0953 1.1056 1.1035 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 7 7 11 15 15 37 5 5 8 7 7 9 2 2 8 3 3 7 5 5 15 8 8 16 2 2 4 9 9 17 6 6 11 1 1 12 14 14 16 11 11 21 3 3 3 23 23 29 15 15 22 18 18 22 20 20 21 19 19 19 34 34 35 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 19 11 24 24 37 38 38 8 10 10 9 12 12 8 14 14 7 13 13 15 18 18 16 25 25 4 10 10 17 26 26 11 20 20 12 17 17 16 27 27 21 28 28 23 29 30 29 30 30 22 31 31 22 32 32 21 33 33 34 35 36 35 36 36 121.4037 119.1569 129.8823 116.3631 112.6604 117.7841 117.3617 115.1619 117.9411 123.207 118.787 118.7811 123.5101 117.705 121.6754 116.4572 121.8523 117.7113 119.6896 122.5137 115.9569 123.7011 120.1028 119.7673 121.2345 118.9615 116.3349 116.091 127.5024 119.8602 118.7975 121.3411 118.5228 122.264 119.1537 118.8247 118.9172 122.2535 118.5157 120.8572 120.6212 120.1227 119.5646 120.3082 105.8522 108.895 108.3039 112.681 111.959 108.9857 120.4276 119.3312 120.2307 120.0597 119.6292 120.3059 120.0967 119.6754 120.2242 109.6493 111.2392 110.5074 108.7757 108.3901 108.2087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 9 9 19 19 10 10 10 11 11 24 24 7 7 24 24 37 37 38 38 5 5 10 10 5 5 8 8 7 7 12 12 7 7 9 9 2 2 8 8 3 3 7 7 5 5 18 18 5 5 15 15 8 8 25 25 9 9 26 26 6 6 11 11 1 1 12 12 11 11 28 28 3 3 3 29 29 29 30 30 30 15 15 31 31 18 18 32 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 9 9 13 13 10 10 19 19 19 7 7 7 7 11 11 11 11 15 15 15 15 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 8 14 4 10 7 13 23 29 30 8 10 8 10 15 18 15 18 11 20 11 20 9 12 9 12 3 13 3 13 2 14 2 14 16 25 16 25 17 26 17 26 2 4 2 4 6 20 6 20 21 28 21 28 1 17 1 17 16 27 16 27 22 31 22 31 14 27 14 27 22 32 22 32 34 35 36 34 35 36 34 35 36 21 33 21 33 20 33 20 1.3426 -177.2659 174.7039 -8.14 -141.1827 42.0939 171.5371 -67.0725 51.3136 146.1282 -36.8416 -20.8976 156.1327 159.8708 -25.7584 -32.7202 141.6505 -42.835 139.995 172.6972 -4.4728 174.3912 -4.8804 -2.7738 177.9546 1.9118 178.5361 178.9183 -4.4574 4.3457 -177.1209 -176.3402 2.1931 176.9378 -5.2901 -2.3412 175.4309 178.0587 -1.5385 -0.5471 179.8557 -173.6853 3.1017 9.7549 -173.4582 -4.7217 172.5382 -179.3091 -2.0492 -173.1259 6.1032 1.0229 -179.748 -179.8703 0.9127 2.307 -176.9101 -0.9554 179.9269 178.6313 -0.4864 178.4841 -2.6899 1.3313 -179.8427 -178.4388 0.681 0.7775 179.8974 0.7396 179.9089 -178.4838 0.6856 179.4822 -60.1569 60.0622 60.5665 -179.0726 -58.8536 -62.7104 57.6506 177.8696 0.4135 179.713 -178.4019 0.8977 -1.4637 179.2407 179.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.6464999999998 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22405 0.97434 1.00986 1.08680 0.92630 1.80323 1.78381 1.80204 0.22688 0.22825 0.22761 0.93418 0.68927 0.91208 0.93995 0.53734 0.95508 1.13236 0.85923 0.95323 0.89592 1.15999 1.05390 1.22848 0.32934 0.17940 0.44774 1.13232 0.85934 0.94044 0.92657 1.10463 1.19987 1.13665 0.28250 0.33332 0.37257 1.13243 0.85920 0.97466 0.83452 1.28434 1.08629 1.04455 0.40432 0.18944 0.35837 1.15903 0.83119 0.80857 0.77186 0.95959 0.98776 1.18879 0.13926 0.20025 0.48291 1.15922 0.83113 0.82974 0.79022 0.98484 1.17333 0.95057 0.17795 0.53272 0.20745 1.17434 0.81386 0.76202 0.30900 0.86757 0.92114 0.79833 -0.08985 0.00376 0.18320 1.17421 0.81381 0.74439 0.46035 0.89770 0.91878 0.83651 -0.13739 -0.21415 0.23748 1.17434 0.81378 0.77164 0.33148 0.96855 0.78920 0.81473 -0.01486 0.03246 0.18167 1.17417 0.81401 0.74750 0.32709 0.80412 0.89915 0.91586 0.03622 -0.01944 0.23704 1.17428 0.81406 0.75293 0.32815 0.79527 0.89067 0.91652 -0.08158 0.17421 -0.06620 1.17428 0.81398 0.74374 0.52530 0.92658 0.91951 0.80280 0.06718 0.04453 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0.28623 0.51864 0.25563 0.51837 0.24510 0.51840 0.25203 0.51237 0.28077 0.51011 0.23923 0.50909 0.25878 0.50235 0.19886 0.50403 0.20449 3.3980 -2.7033 2.9056 5.2246 -127.5054 -157.9530 -132.1385 9.2477 5.1803 1.2654 11.6935 -18.7540 7.0605 9.2477 5.1803 1.2654 85.9749 73.9258 -52.4427 75.6090 17.2768 0.2889 62.3389 31.6797 -14.2744 -15.5742 -6250.8468 -4007.8464 -616.1826 -756.3840 282.2787 -758.5765 360.2045 322.9780 257.6635 -1975.2823 -1227.4304 -757.6255 47.7791 96.8343 -304.7648 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 0 315.6464999999998 AuxInfo=1/0/N:23,19,22,21,20,18,17,14,12,16,8,15,11,9,7,10,13,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s3s7;s5;s8;s2s4s10;s9;s6s11;s1s12;s14s16;s11;s3;s15;s18;s20s21;s19;s5;s12;s14;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.999211 0.000000 7.728308 3.757946 0.000000 8.108247 2.301479 2.923009 0.000000 5.469808 4.255963 2.818719 4.888164 0.000000 6.716092 6.835258 4.712258 7.288612 2.733462 0.000000 5.330074 2.867003 2.398333 3.688297 1.391491 4.052247 0.000000 4.118366 2.461779 3.740907 4.145735 2.450869 4.923122 1.468286 0.000000 4.607158 1.394580 4.227148 3.580618 3.741549 6.255319 2.489794 1.424493 0.000000 6.569582 2.473822 1.395861 2.434349 2.461215 4.903331 1.406358 2.474362 2.832050 0.000000 6.611178 5.326926 2.905550 5.479755 1.426580 2.446976 2.552858 3.768848 4.998474 3.160020 0.000000 2.783427 3.733986 4.946735 5.563283 2.909531 4.874715 2.549538 1.425760 2.439356 3.802831 4.191993 0.000000 6.911755 1.454670 2.470417 1.251305 3.803328 6.315254 2.514156 2.900858 2.484962 1.460959 4.588541 4.322867 0.000000 4.101124 2.385142 5.636430 4.682696 4.924685 7.289467 3.800609 2.478158 1.410937 4.241682 6.232251 2.833062 3.742342 0.000000 7.143124 6.583275 4.014319 6.749585 2.422284 1.416541 3.747722 4.854576 6.163371 4.414610 1.430396 5.024931 5.871248 7.327656 0.000000 1.823073 4.176867 6.171432 6.303874 4.305642 6.132990 3.813749 2.444864 2.784235 4.917315 5.589099 1.400608 5.122822 2.423977 6.385987 0.000000 2.795272 3.682363 6.487421 5.965753 5.162219 7.244689 4.329484 2.863165 2.438533 5.122352 6.491349 2.464267 4.920060 1.406824 7.433022 1.413468 0.000000 7.423567 5.527149 2.866479 5.302938 2.503899 3.743596 3.144747 4.378374 5.420902 3.345125 1.413201 4.967427 4.615741 6.695816 2.463916 6.317645 7.093516 0.000000 8.927868 4.361850 1.498673 2.927230 4.141590 5.650121 3.678405 4.892148 5.117582 2.496567 4.200632 6.168020 2.996485 6.473582 5.074303 7.309177 7.466818 4.167394 0.000000 8.327489 7.764242 4.855077 7.686371 3.722736 2.481288 4.982973 6.139536 7.426865 5.488396 2.455207 6.306742 6.929552 8.615843 1.416840 7.659570 8.728449 2.829791 5.805847 0.000000 8.575762 6.891544 3.952655 6.450584 3.776098 4.254715 4.546909 5.772674 6.824988 4.668965 2.447332 6.265410 5.901879 8.088044 2.838866 7.607656 8.445372 1.410991 5.021042 2.449166 0.000000 8.974015 7.898236 4.833658 7.560700 4.248209 3.764647 5.305451 6.523960 7.710657 5.594948 2.828980 6.837025 6.945198 8.948765 2.454915 8.195836 9.175362 2.448029 5.787123 1.411776 1.414900 0.000000 9.979555 5.834897 2.412650 4.345174 4.773846 5.660860 4.704286 6.068688 6.493726 3.729922 4.393361 7.226260 4.449728 7.878467 4.961228 8.471249 8.782600 4.229942 1.525167 5.360346 4.677124 5.236790 0.000000 4.801235 4.763554 3.796588 5.714913 1.026631 2.391929 2.063719 2.593715 3.986585 3.325987 2.053681 2.546667 4.560222 4.967796 2.548533 3.888969 4.938023 3.289272 5.041458 3.911533 4.429626 4.673106 5.655485 0.000000 2.881701 4.648325 5.136271 6.251304 2.629500 4.139979 2.820203 2.201598 3.444984 4.208515 3.731837 1.093941 5.007823 3.925302 4.349364 2.154587 3.440526 4.624505 6.439482 5.578982 5.801466 6.201180 7.309845 1.994742 0.000000 4.979556 2.575516 6.208513 4.734305 5.870833 8.284020 4.650797 3.454427 2.161526 4.836804 7.147738 3.925888 4.029425 1.093295 8.290515 3.428880 2.185052 7.520930 6.878239 9.566625 8.910243 9.840987 8.349289 5.990959 5.018039 0.000000 2.926118 4.563159 7.561492 6.859768 6.230351 8.214786 5.422490 3.956238 3.435592 6.187290 7.555448 3.450015 5.885556 2.179842 8.460969 2.183337 1.093160 8.156140 8.502322 9.752628 9.493963 10.214775 9.843674 5.948512 4.331878 2.536180 0.000000 7.330340 4.830678 2.571754 4.526881 2.756540 4.616691 2.895386 4.030913 4.865117 2.859249 2.171707 4.800043 3.910104 6.139017 3.452095 6.069351 6.670883 1.093076 3.927017 3.922804 2.177700 3.440448 4.253923 3.650739 4.670726 6.875808 7.722102 0.000000 9.356348 4.208580 2.128540 2.295979 4.887830 6.656911 4.190667 5.244931 5.207358 2.830649 5.006712 6.611475 2.811188 6.504461 6.013932 7.651330 7.633507 4.771469 1.102192 6.712148 5.617105 6.543091 2.199402 5.820917 7.009590 6.755816 8.627696 4.305045 0.000000 8.736803 4.280474 2.125358 3.169985 4.253473 5.613783 3.751261 4.820228 4.981631 2.715528 4.563441 6.061449 3.123442 6.262318 5.312589 7.127710 7.239076 4.838588 1.108146 6.198120 5.783164 6.408364 2.195024 5.012367 6.386023 6.644146 8.241186 4.688368 1.799314 0.000000 8.903028 8.722207 5.810716 8.677941 4.593570 2.721589 5.908562 7.013127 8.333380 6.459177 3.448543 7.068902 7.913477 9.483784 2.175680 8.384337 9.516145 3.926719 6.651273 1.096998 3.444517 2.180830 6.092673 4.620701 6.265310 10.458145 10.514460 5.019756 7.608083 6.958195 0.000000 9.303805 7.304280 4.437667 6.657697 4.667871 5.349360 5.245259 6.432271 7.359957 5.191764 3.436449 6.997295 6.262843 8.614845 3.933574 8.293294 9.045413 2.171779 5.407442 3.442518 1.094727 2.182567 5.005609 5.383920 6.607445 9.368635 10.079065 2.503868 5.831015 6.299924 4.351265 0.000000 9.951468 8.936863 5.785665 8.486232 5.342531 4.650713 6.389560 7.604887 8.780726 6.624131 3.924281 7.893904 7.942896 10.016934 3.443972 9.238465 10.234316 3.441448 6.631567 2.173470 2.182181 1.095316 5.909903 5.739770 7.226192 10.902247 11.265173 4.347540 7.351325 7.297756 2.506418 2.518683 0.000000 10.905716 6.495896 3.388773 4.821909 5.797685 6.557354 5.661968 6.966721 7.269805 4.610380 5.469451 8.162627 5.125443 8.618422 5.951304 9.362536 9.589825 5.327816 2.163918 6.300920 5.699545 6.189121 1.105609 6.645755 8.296498 9.001624 10.627226 5.332367 2.543441 2.549780 6.945602 5.964429 6.776910 0.000000 9.739706 6.224914 2.666344 5.069567 4.415315 4.811898 4.639738 6.049346 6.675961 3.952723 3.921238 7.058580 4.934536 8.057081 4.209172 8.356813 8.820220 4.001191 2.182452 4.577564 4.369915 4.657040 1.103457 5.188555 7.003146 8.638225 9.892788 4.298952 3.115403 2.540703 5.202190 4.886005 5.336856 1.795921 0.000000 10.283255 6.168613 2.654567 4.572880 5.010502 5.975598 4.986258 6.378978 6.835581 4.020530 4.408470 7.520615 4.736503 8.236782 5.044309 8.793246 9.134731 3.900190 2.173149 5.231868 4.128958 4.821335 1.103349 5.954298 7.558716 8.716674 10.205478 3.860724 2.544644 3.107678 6.023836 4.248977 5.392339 1.791495 1.787704 0.000000 6.538322 6.312523 4.389527 6.809920 2.580088 1.021692 3.701123 4.533376 5.771732 4.493370 2.713907 4.597807 5.837538 6.797819 2.097548 5.819194 6.824711 4.087055 5.193990 3.305960 4.809777 4.501548 5.351264 2.240699 4.031503 7.750009 7.793389 4.817369 6.215463 4.981593 3.600927 5.886595 5.436257 6.182308 4.526406 5.837416 0.000000 7.304815 7.837742 5.652470 8.280322 3.744367 1.019458 5.067249 5.885437 7.226079 5.910795 3.354373 5.719989 7.323670 8.210162 2.091248 6.911321 8.079576 4.546322 6.505271 2.658836 4.825740 4.060032 6.368285 3.325755 4.907850 9.217531 9.008897 5.493971 7.542110 6.443927 2.469183 5.907137 4.774109 7.203955 5.431592 6.677483 1.723037 0.000000 0.3025885 0.1673675 0.1169959 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= 256 256 257 258 258 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 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= 75993 LenC2= 12808 LenP2D= 40387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.16D-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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1450.26371687816 -1450.17797684686 0.085740031301 -1450.48114761878 -0.303170771920 -1450.57575182809 -0.094604209316 -1450.65908069091 -0.083328862815 -1450.66749021999 -0.008409529084 -1450.66834479621 -0.000854576216 -1450.66852864170 -0.000183845493 -1450.66854636773 -0.000017726026 -1450.66867786270 -0.000131494976 -1450.66868516240 -0.000007299701 -1450.66867966307 0.000005499334 -1450.66868638683 -0.000006723762 -1450.66868663383 -0.000000247001 -1450.66868663653 -0.000000002702 -1450.66868663691 -0.000000000374 -1450.66868663696 -0.000000000050 -1450.66868663696 -0.000000000004 -1450.66868664 18 1.445736119165e+03 -7.441693616150e+03 2.526249521618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33688749e+00 -1.06357925e+00 1.14313346e+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 17 8 8 8 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 1 -0.006018589 -0.047238516 0.007202799 -0.001731817 0.006569092 -0.000757258 0.001555225 0.002272081 0.000652020 0.013109734 0.082104707 -0.011023078 0.009894746 0.002403206 0.001192055 -0.000832215 0.010344632 -0.005885163 -0.011872985 -0.015739025 0.003926708 0.005146604 0.001253094 -0.001305191 -0.016496748 -0.013548209 0.002979390 -0.004301566 0.006252920 -0.008397307 -0.003180033 -0.005084651 0.002166309 0.011699003 0.004920850 -0.000719611 -0.015162125 -0.061691692 0.009710890 0.006969960 0.012502520 -0.002453007 -0.005622327 -0.010446770 0.006532762 -0.004319634 0.025917585 -0.003511371 -0.005198595 -0.012813986 0.002176407 -0.004835241 -0.001953981 -0.005938393 0.004030257 0.007972677 -0.008621398 0.002812488 -0.001533509 0.003086965 0.000530551 0.004060340 -0.011793138 0.011705164 0.001454403 -0.001810029 0.008163565 0.003951372 0.001781655 -0.001661885 0.003420741 0.001973359 -0.001843559 -0.003670330 0.000207264 -0.000189469 0.000912474 -0.000085600 -0.000656262 -0.000758148 0.000156637 0.000832168 -0.002644664 -0.000070398 0.001430901 0.001815848 0.003290456 0.001256295 -0.000910304 0.005348775 0.003680209 -0.001502213 0.004772279 0.000927325 0.001783901 -0.003715574 0.003583129 0.000623096 -0.000547461 0.002539531 0.004812177 0.004645832 0.000306639 -0.001827841 0.001996563 -0.003071446 0.002118481 -0.001723552 -0.012440669 -0.001455761 0.000847133 0.009261671 -0.004646599 0.003711270 0.082104707 0.012370208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1450.69428084631 -1450.69429984434 -0.000018998030 -1450.69430073624 -0.000000891900 -1450.69455256675 -0.000251830509 -1450.69455744950 -0.000004882757 -1450.69455129382 0.000006155687 -1450.69455840494 -0.000007111123 -1450.69455866688 -0.000000261944 -1450.69455866844 -0.000000001556 -1450.69455866869 -0.000000000256 -1450.69455866874 -0.000000000049 -1450.69455866876 -0.000000000021 -1450.69455867 12 1.444624425146e+03 -7.358245193833e+03 2.485286571593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. (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 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 -100.713420 -18.823900 -18.791781 -18.755241 -14.050864 -14.020220 -10.030880 -9.992743 -9.984029 -9.981711 -9.978932 -9.954721 -9.954437 -9.951816 -9.948088 -9.941305 -9.938135 -9.933242 -9.907209 -9.905250 -9.904982 -9.900363 -9.888274 -9.192420 -7.018263 -7.004366 -7.004103 -1.017761 -0.968768 -0.942862 -0.895965 -0.846699 -0.825266 -0.780560 -0.765902 -0.746091 -0.711863 -0.691091 -0.681222 -0.672468 -0.665649 -0.608851 -0.599727 -0.582140 -0.561543 -0.559659 -0.546595 -0.530974 -0.500816 -0.490378 -0.484010 -0.473209 -0.457823 -0.448040 -0.443078 -0.431755 -0.427910 -0.414104 -0.412639 -0.401592 -0.395657 -0.385998 -0.378496 -0.371839 -0.364300 -0.363292 -0.360379 -0.351164 -0.342263 -0.333377 -0.326319 -0.323643 -0.320048 -0.318787 -0.310274 -0.295267 -0.279786 -0.277231 -0.271695 -0.263779 -0.261164 -0.230198 -0.226622 -0.212754 -0.198535 -0.172554 -0.098221 -0.057956 -0.048532 -0.030617 -0.026391 -0.021037 0.025024 0.031004 0.054224 0.057077 0.067217 0.089546 0.093230 0.096894 0.104014 0.114565 0.116035 0.117442 0.127360 0.133892 0.137785 0.143374 0.154178 0.157585 0.166698 0.169307 0.170924 0.173278 0.183108 0.190271 0.192859 0.198952 0.199059 0.204115 0.217866 0.226442 0.233558 0.235463 0.242628 0.246648 0.253395 0.263503 0.264934 0.269819 0.276764 0.282443 0.288564 0.295000 0.306354 0.308099 0.312155 0.319122 0.324198 0.334222 0.337102 0.346277 0.349067 0.352322 0.359589 0.363366 0.367060 0.368648 0.374617 0.380190 0.380752 0.385143 0.391130 0.391377 0.398826 0.406135 0.410280 0.424913 0.425605 0.429512 0.431886 0.441285 0.448619 0.458454 0.466835 0.482800 0.485992 0.489950 0.494232 0.501854 0.509869 0.518948 0.528735 0.546049 0.558103 0.576603 0.591852 0.599002 0.609191 0.612464 0.615376 0.629108 0.636013 0.642068 0.645515 0.656923 0.676905 0.684075 0.697282 0.702203 0.748628 0.754838 0.767441 0.777241 0.803746 0.816344 0.829382 0.848684 0.858698 0.883518 0.889086 0.892929 0.909233 0.916590 0.922525 0.932950 0.947398 0.952095 0.956032 0.968618 0.976088 0.986509 0.999337 1.007340 1.026061 1.043779 1.069964 1.080229 1.085267 1.090689 1.109140 1.122624 1.133136 1.140620 1.171559 1.181972 1.190532 1.201182 1.212302 1.236517 1.247972 1.302673 1.312141 1.321167 1.420330 1.445992 1.484676 1.543777 1.688802 1.755965 1.801123 5.865588 5.897635 5.901563 8.810852 22.237226 22.315190 22.440704 22.503409 22.524568 22.536726 22.548817 22.572007 22.588460 22.629047 22.632413 22.659600 22.670704 22.679983 22.723251 22.763834 22.776390 31.483318 31.536120 41.517368 41.565456 41.574973 217.714594 137.016880 29.114659 29.116397 29.116711 22.045234 22.047577 15.956197 15.954255 15.955002 15.956061 15.954917 15.956028 15.952605 15.955902 15.959686 15.953672 15.954888 15.954090 15.955068 15.954707 15.956327 15.956038 15.956493 21.398131 20.479020 20.497673 20.497595 2.484187 2.511624 2.727297 1.883460 1.866212 1.881735 2.240778 1.728327 1.696182 1.614861 2.078048 1.761435 1.652248 1.709418 1.731603 1.706732 1.707346 1.594883 1.526486 1.577479 1.488024 1.438929 1.539918 1.527024 1.425471 1.588651 1.565324 1.762752 1.402933 1.271439 1.181232 1.297187 1.383751 1.454223 1.302056 2.147763 1.424686 1.816265 1.492557 1.565605 1.465106 1.213758 1.472537 1.468764 1.551051 1.687333 1.537742 1.523746 1.782620 2.392093 2.130241 1.315918 1.291140 2.126506 2.128884 1.916713 1.655734 1.592914 1.731472 1.788547 1.698544 1.683279 1.616288 2.551773 1.694436 2.138642 1.574158 2.126313 2.387896 1.533329 1.303704 1.469589 1.835819 1.640240 1.501914 1.566331 1.379782 1.683041 1.275324 1.525102 1.239394 1.272407 1.672742 1.273426 1.669474 1.522927 1.530822 1.540944 1.684641 1.477362 1.501666 1.470171 1.518380 1.030638 1.652022 1.379338 1.541478 1.430723 1.325444 1.300356 1.707452 1.458207 1.580523 1.333507 1.498605 1.808739 2.102662 1.499102 1.365788 1.647912 1.642028 1.858090 1.907989 1.611129 1.480614 1.657045 1.977544 1.719690 1.559822 1.771913 2.150261 1.865411 1.882803 1.821869 2.005799 2.117432 1.857139 1.938227 1.824710 1.985110 2.002446 1.931596 2.042196 1.964027 2.089217 1.764448 2.327055 2.274532 2.312646 2.268110 2.095055 1.986499 2.608989 1.824780 2.013590 1.886157 2.371500 2.565919 2.123244 2.610292 2.812106 2.229478 2.294850 2.493140 3.074713 2.277214 2.576699 2.008026 2.628541 2.485345 3.140426 2.505833 2.724264 2.558563 2.554547 2.582207 2.664437 2.562538 2.694667 2.652406 2.695167 2.690892 2.718290 2.813292 3.015193 2.779180 2.891265 2.797463 2.993198 2.911956 2.955810 2.976322 2.943026 2.968314 2.800280 2.918618 2.869429 2.918604 2.678068 2.737274 2.893319 2.666488 2.978262 2.914902 2.826716 2.901353 2.662993 2.885012 2.813593 2.979785 3.092414 2.749012 3.130138 3.018378 2.755692 2.766180 2.823272 3.029103 3.328839 3.250790 4.020957 5.223732 5.390837 5.461083 16.518621 16.518032 16.577208 34.867599 57.409414 57.409162 57.406484 57.406080 57.399996 57.408595 57.408707 57.403259 57.404363 57.384356 57.397518 57.396055 57.398434 57.399396 57.395044 57.382293 57.382242 80.071702 80.069501 105.846152 105.841435 105.839670 561.937500 1.444624425146D+03 PT10020.800S 2018-04-20T05:06:08.000+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 29 30 31 32 33 34 35 36 37 38 Cl O O O 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 H -0.004882 -0.239577 -0.288214 -0.168119 -0.529213 -0.637178 0.256615 0.268309 0.137028 0.064282 0.301693 -0.255736 0.065649 -0.330582 0.167304 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97466 1.01021 1.08839 0.93003 1.80325 1.78214 1.80211 0.22721 0.22892 0.22789 0.93033 0.66092 0.90951 0.96489 0.57329 0.97195 1.13239 0.85924 0.95278 0.90275 1.15648 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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 Cl O O O 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 H -0.053561 -0.245878 -0.291477 -0.225746 -0.522120 -0.695550 0.233430 0.251249 0.168275 0.064458 0.347303 -0.299797 0.090431 -0.330265 0.189424 -0.174627 -0.221266 -0.287947 -0.236042 -0.354636 -0.266742 -0.229098 -0.669958 0.318245 0.243505 0.271180 0.263172 0.253545 0.261881 0.199532 0.217495 0.227749 0.224786 0.208946 0.225468 0.233315 0.306974 0.304348 0.00000 1.26877502e+00 -8.17454196e-01 1.37181310e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2249 -2.0778 3.4868 5.1841 -127.8350 -152.9798 -132.8029 4.2407 4.3130 0.7324 10.0376 -15.1073 5.0697 4.2407 4.3130 0.7324 65.0209 119.1778 -48.6555 92.0595 -10.5260 -0.8817 60.8719 30.1203 7.2963 -29.8961 -6011.0466 -4519.8112 -674.1545 -697.6617 247.9540 -595.0432 358.9327 293.9488 233.2589 -1964.7432 -1192.2854 -855.9954 34.5164 123.3534 -262.6348 0 -1450.6945587 3.684E-9 2.169E-5 7.462711,-11.2318872,3.7691762,3.152821,3.2065764,0.5445208 C01 [X(C17H15Cl1N2O3)] 1.268775 -0.8174542 1.3718131 @ -0.000000151 -0.000012415 0.000001650 -0.000019748 0.000016478 -0.000007130 0.000000461 -0.000022211 0.000012034 -0.000031110 -0.000037652 0.000024785 0.000005785 0.000020867 0.000017336 -0.000004433 -0.000029444 0.000008652 -0.000018997 -0.000034148 0.000006589 0.000017537 -0.000019054 0.000007644 -0.000003382 0.000014808 0.000001069 -0.000041536 0.000076448 -0.000016638 -0.000036739 0.000028278 -0.000050900 0.000014721 0.000001061 -0.000003208 0.000099291 -0.000021447 -0.000015917 0.000027605 0.000023013 -0.000005788 0.000047796 0.000001010 -0.000005917 -0.000021579 0.000095816 -0.000015572 -0.000002544 -0.000047006 0.000009052 0.000006199 -0.000012462 0.000025556 -0.000013871 0.000010327 0.000000254 -0.000023683 -0.000012168 0.000015146 0.000016895 -0.000019310 0.000017479 -0.000022318 0.000010594 -0.000010049 0.000013959 -0.000013661 -0.000005608 -0.000000110 -0.000012307 -0.000001534 -0.000009385 -0.000003232 -0.000001500 -0.000004780 0.000000849 0.000000124 -0.000000225 0.000015656 -0.000005033 0.000002922 0.000002024 -0.000000044 0.000004826 -0.000000247 -0.000001832 0.000009449 -0.000011718 -0.000002405 -0.000003747 -0.000005189 -0.000010340 -0.000000615 -0.000003940 0.000006933 -0.000004098 -0.000005486 0.000003277 0.000007082 -0.000006412 -0.000001930 -0.000003634 -0.000000205 0.000000193 -0.000002584 0.000001635 0.000006747 0.000000620 -0.000000734 -0.000007126 -0.000005877 0.000011582 0.000003951 315.6464999999998 AuxInfo=1/0/N:23,19,22,21,20,18,17,14,12,16,8,15,11,9,7,10,13,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s3s7;s5;s8;s2s4s10;s9;s6s11;s1s12;s14s16;s11;s3;s15;s18;s20s21;s19;s5;s12;s14;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000299291 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.6464999999998 0 1 AuxInfo=1/0/N:23,19,22,21,20,18,17,14,12,16,8,15,11,9,7,10,13,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s3s7;s5;s8;s2s4s10;s9;s6s11;s1s12;s14s16;s11;s3;s15;s18;s20s21;s19;s5;s12;s14;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27500.inp" -scrdir="/scratch/" chk=000299291-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 000299291 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 35 16 16 16 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 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 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 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| 0.000142 0.000050 0.136013 0.028071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.827698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.6396601799 268 624 268 86 86 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 0 315.6464999999998 AuxInfo=1/0/N:23,19,22,21,20,18,17,14,12,16,8,15,11,9,7,10,13,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s3s7;s5;s8;s2s4s10;s9;s6s11;s1s12;s14s16;s11;s3;s15;s18;s20s21;s19;s5;s12;s14;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.999211 0.000000 7.728307 3.757945 0.000000 8.108248 2.301479 2.923010 0.000000 5.469808 4.255963 2.818719 4.888165 0.000000 6.716092 6.835258 4.712258 7.288612 2.733461 0.000000 5.330074 2.867003 2.398333 3.688298 1.391491 4.052246 0.000000 4.118366 2.461778 3.740906 4.145735 2.450870 4.923123 1.468286 0.000000 4.607158 1.394580 4.227147 3.580618 3.741549 6.255319 2.489794 1.424493 0.000000 6.569582 2.473822 1.395861 2.434350 2.461215 4.903331 1.406358 2.474362 2.832050 0.000000 6.611178 5.326925 2.905550 5.479755 1.426579 2.446977 2.552857 3.768848 4.998473 3.160019 0.000000 2.783427 3.733986 4.946734 5.563283 2.909530 4.874715 2.549538 1.425760 2.439356 3.802830 4.191992 0.000000 6.911755 1.454670 2.470417 1.251306 3.803328 6.315254 2.514156 2.900857 2.484962 1.460959 4.588540 4.322867 0.000000 4.101123 2.385142 5.636429 4.682696 4.924685 7.289467 3.800609 2.478157 1.410937 4.241682 6.232250 2.833061 3.742342 0.000000 7.143124 6.583275 4.014320 6.749586 2.422284 1.416541 3.747722 4.854577 6.163371 4.414610 1.430397 5.024931 5.871248 7.327656 0.000000 1.823073 4.176867 6.171431 6.303875 4.305643 6.132990 3.813749 2.444865 2.784236 4.917315 5.589099 1.400609 5.122822 2.423977 6.385988 0.000000 2.795271 3.682363 6.487421 5.965754 5.162220 7.244689 4.329485 2.863165 2.438534 5.122352 6.491349 2.464267 4.920060 1.406824 7.433023 1.413468 0.000000 7.423567 5.527148 2.866479 5.302938 2.503899 3.743596 3.144746 4.378374 5.420901 3.345124 1.413200 4.967426 4.615740 6.695815 2.463916 6.317645 7.093515 0.000000 8.927868 4.361850 1.498673 2.927230 4.141590 5.650121 3.678406 4.892148 5.117582 2.496567 4.200632 6.168020 2.996486 6.473582 5.074304 7.309178 7.466818 4.167394 0.000000 8.327489 7.764242 4.855077 7.686371 3.722735 2.481288 4.982973 6.139536 7.426865 5.488396 2.455207 6.306741 6.929551 8.615842 1.416839 7.659570 8.728448 2.829790 5.805846 0.000000 8.575762 6.891544 3.952655 6.450585 3.776098 4.254716 4.546908 5.772674 6.824988 4.668964 2.447332 6.265409 5.901878 8.088043 2.838866 7.607656 8.445372 1.410991 5.021042 2.449166 0.000000 8.974015 7.898236 4.833659 7.560701 4.248209 3.764647 5.305451 6.523961 7.710657 5.594948 2.828981 6.837025 6.945198 8.948764 2.454915 8.195837 9.175362 2.448030 5.787123 1.411776 1.414901 0.000000 9.979555 5.834896 2.412650 4.345174 4.773847 5.660861 4.704287 6.068688 6.493726 3.729922 4.393361 7.226259 4.449728 7.878467 4.961229 8.471250 8.782601 4.229942 1.525167 5.360346 4.677124 5.236791 0.000000 4.801236 4.763554 3.796588 5.714914 1.026631 2.391929 2.063719 2.593716 3.986585 3.325987 2.053680 2.546667 4.560222 4.967796 2.548533 3.888969 4.938024 3.289272 5.041458 3.911532 4.429626 4.673106 5.655485 0.000000 2.881702 4.648324 5.136270 6.251304 2.629500 4.139979 2.820202 2.201598 3.444984 4.208514 3.731836 1.093941 5.007822 3.925301 4.349364 2.154587 3.440526 4.624504 6.439481 5.578982 5.801465 6.201179 7.309845 1.994742 0.000000 4.979556 2.575516 6.208513 4.734305 5.870833 8.284020 4.650798 3.454427 2.161526 4.836804 7.147737 3.925889 4.029425 1.093296 8.290515 3.428880 2.185052 7.520929 6.878239 9.566624 8.910242 9.840987 8.349289 5.990959 5.018039 0.000000 2.926118 4.563159 7.561492 6.859768 6.230352 8.214786 5.422491 3.956239 3.435593 6.187291 7.555448 3.450016 5.885556 2.179842 8.460970 2.183337 1.093160 8.156140 8.502322 9.752628 9.493963 10.214776 9.843674 5.948512 4.331879 2.536180 0.000000 7.330340 4.830677 2.571754 4.526881 2.756540 4.616691 2.895386 4.030913 4.865117 2.859249 2.171707 4.800043 3.910103 6.139017 3.452096 6.069351 6.670884 1.093076 3.927017 3.922804 2.177700 3.440448 4.253923 3.650739 4.670725 6.875808 7.722102 0.000000 9.356347 4.208579 2.128540 2.295978 4.887830 6.656911 4.190667 5.244930 5.207358 2.830649 5.006711 6.611475 2.811188 6.504460 6.013932 7.651330 7.633507 4.771469 1.102193 6.712148 5.617105 6.543091 2.199403 5.820916 7.009589 6.755815 8.627696 4.305045 0.000000 8.736802 4.280474 2.125358 3.169985 4.253474 5.613783 3.751262 4.820228 4.981631 2.715528 4.563441 6.061449 3.123442 6.262318 5.312589 7.127710 7.239077 4.838588 1.108145 6.198120 5.783164 6.408364 2.195024 5.012367 6.386022 6.644145 8.241186 4.688367 1.799313 0.000000 8.903028 8.722206 5.810716 8.677941 4.593569 2.721590 5.908561 7.013128 8.333380 6.459177 3.448543 7.068902 7.913476 9.483784 2.175679 8.384337 9.516146 3.926719 6.651273 1.096999 3.444518 2.180830 6.092673 4.620701 6.265309 10.458145 10.514461 5.019757 7.608083 6.958195 0.000000 9.303804 7.304279 4.437667 6.657698 4.667870 5.349359 5.245258 6.432271 7.359957 5.191763 3.436449 6.997294 6.262842 8.614844 3.933573 8.293293 9.045413 2.171779 5.407442 3.442518 1.094726 2.182567 5.005609 5.383920 6.607444 9.368635 10.079065 2.503867 5.831015 6.299923 4.351265 0.000000 9.951468 8.936863 5.785666 8.486233 5.342530 4.650714 6.389560 7.604887 8.780727 6.624131 3.924282 7.893904 7.942896 10.016934 3.443972 9.238465 10.234316 3.441449 6.631568 2.173470 2.182182 1.095316 5.909904 5.739770 7.226192 10.902247 11.265174 4.347540 7.351326 7.297756 2.506418 2.518684 0.000000 10.905715 6.495895 3.388773 4.821910 5.797685 6.557354 5.661968 6.966720 7.269804 4.610380 5.469451 8.162626 5.125443 8.618422 5.951304 9.362536 9.589825 5.327815 2.163918 6.300919 5.699545 6.189121 1.105608 6.645755 8.296497 9.001623 10.627226 5.332367 2.543442 2.549779 6.945601 5.964429 6.776910 0.000000 9.739707 6.224914 2.666344 5.069568 4.415315 4.811899 4.639738 6.049347 6.675961 3.952723 3.921239 7.058580 4.934536 8.057081 4.209172 8.356813 8.820220 4.001191 2.182452 4.577564 4.369916 4.657041 1.103457 5.188555 7.003146 8.638225 9.892788 4.298953 3.115403 2.540703 5.202190 4.886004 5.336856 1.795921 0.000000 10.283254 6.168612 2.654567 4.572881 5.010501 5.975597 4.986258 6.378978 6.835581 4.020530 4.408470 7.520615 4.736502 8.236781 5.044309 8.793246 9.134731 3.900190 2.173148 5.231867 4.128958 4.821335 1.103349 5.954297 7.558715 8.716674 10.205478 3.860724 2.544644 3.107677 6.023836 4.248977 5.392339 1.791495 1.787703 0.000000 6.538321 6.312522 4.389527 6.809920 2.580088 1.021693 3.701123 4.533376 5.771732 4.493369 2.713908 4.597806 5.837538 6.797818 2.097548 5.819195 6.824711 4.087055 5.193990 3.305960 4.809778 4.501548 5.351265 2.240698 4.031502 7.750008 7.793389 4.817369 6.215463 4.981594 3.600927 5.886595 5.436257 6.182308 4.526407 5.837416 0.000000 7.304815 7.837742 5.652470 8.280322 3.744367 1.019458 5.067249 5.885438 7.226080 5.910795 3.354374 5.719989 7.323671 8.210162 2.091248 6.911322 8.079576 4.546322 6.505271 2.658836 4.825740 4.060031 6.368286 3.325756 4.907850 9.217531 9.008898 5.493971 7.542110 6.443928 2.469182 5.907137 4.774108 7.203955 5.431592 6.677483 1.723038 0.000000 C17H15ClN2O3 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 0 315.6464999999998 AuxInfo=1/0/N:23,19,22,21,20,18,17,14,12,16,8,15,11,9,7,10,13,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38ClOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s3s7;s5;s8;s2s4s10;s9;s6s11;s1s12;s14s16;s11;s3;s15;s18;s20s21;s19;s5;s12;s14;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3025885 0.1673675 0.1169959 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= 75993 LenC2= 12808 LenP2D= 40387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.16D-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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1450.29924527793 -1450.40160034706 -0.102355069125 -1450.42019139348 -0.018591046418 -1449.91479948219 0.505391911285 -1450.66738937485 -0.752589892663 -1450.68269590177 -0.015306526914 -1450.69279926877 -0.010103367003 -1450.69434170977 -0.001542440997 -1450.69442802644 -0.000086316676 -1450.69445414020 -0.000026113755 -1450.69446091736 -0.000006777163 -1450.69446844810 -0.000007530742 -1450.69446468047 0.000003767630 -1450.69446893314 -0.000004252665 -1450.69446913908 -0.000000205940 -1450.69446914180 -0.000000002725 -1450.69446914213 -0.000000000325 -1450.69446914216 -0.000000000026 -1450.69446914216 -0.000000000005 -1450.69446914 19 1.444624811897e+03 -7.358246223802e+03 2.485287282583e+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= 760000000 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= 1.57D-14 1.00D-09 XBig12= 1.17D+03 2.52D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.74D+02 2.14D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.63D+00 1.08D-01. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.27D-03 2.80D-03. 91 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.19D-07 4.53D-05. 18 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.16D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 4.64D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 568 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.738 7.606 279.260 -12.768 16.032 136.926 587.764 -13.844 663.268 -43.771 73.919 256.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5671.800S 2018-04-20T05:29:57.000+02:00 -100.71342 -18.82390 -18.79177 -18.75524 -14.05085 -14.02022 -10.03087 -9.99273 -9.98401 -9.98170 -9.97891 -9.95472 -9.95442 -9.95182 -9.94809 -9.94129 -9.93813 -9.93323 -9.90720 -9.90524 -9.90498 -9.90036 -9.88828 -9.19242 -7.01827 -7.00437 -7.00411 -1.01776 -0.96876 -0.94286 -0.89596 -0.84669 -0.82526 -0.78056 -0.76590 -0.74609 -0.71186 -0.69109 -0.68122 -0.67247 -0.66565 -0.60884 -0.59972 -0.58214 -0.56154 -0.55966 -0.54659 -0.53097 -0.50081 -0.49037 -0.48401 -0.47321 -0.45782 -0.44803 -0.44307 -0.43175 -0.42790 -0.41410 -0.41264 -0.40159 -0.39565 -0.38600 -0.37849 -0.37183 -0.36430 -0.36329 -0.36038 -0.35116 -0.34226 -0.33337 -0.32632 -0.32364 -0.32005 -0.31878 -0.31027 -0.29526 -0.27978 -0.27723 -0.27169 -0.26377 -0.26116 -0.23020 -0.22662 -0.21275 -0.19853 -0.17255 -0.09822 -0.05795 -0.04853 -0.03061 -0.02638 -0.02104 0.02503 0.03101 0.05423 0.05711 0.06723 0.08955 0.09323 0.09690 0.10402 0.11457 0.11604 0.11745 0.12736 0.13389 0.13780 0.14338 0.15419 0.15760 0.16671 0.16932 0.17093 0.17328 0.18313 0.19028 0.19287 0.19897 0.19908 0.20414 0.21785 0.22649 0.23356 0.23552 0.24269 0.24669 0.25343 0.26356 0.26499 0.26983 0.27678 0.28246 0.28860 0.29501 0.30638 0.30814 0.31217 0.31915 0.32422 0.33425 0.33719 0.34627 0.34907 0.35232 0.35961 0.36337 0.36709 0.36865 0.37461 0.38022 0.38076 0.38515 0.39116 0.39138 0.39881 0.40617 0.41027 0.42494 0.42562 0.42953 0.43191 0.44133 0.44864 0.45846 0.46684 0.48279 0.48600 0.48995 0.49428 0.50185 0.50984 0.51898 0.52873 0.54604 0.55813 0.57657 0.59187 0.59901 0.60920 0.61248 0.61538 0.62909 0.63600 0.64209 0.64556 0.65695 0.67686 0.68405 0.69728 0.70219 0.74862 0.75483 0.76741 0.77720 0.80375 0.81636 0.82940 0.84871 0.85869 0.88354 0.88910 0.89293 0.90926 0.91658 0.92254 0.93297 0.94740 0.95213 0.95608 0.96864 0.97609 0.98658 0.99936 1.00734 1.02606 1.04384 1.06997 1.08028 1.08526 1.09067 1.10916 1.12262 1.13315 1.14062 1.17156 1.18199 1.19053 1.20118 1.21230 1.23651 1.24799 1.30271 1.31213 1.32121 1.42035 1.44599 1.48465 1.54383 1.68879 1.75599 1.80109 5.86558 5.89762 5.90157 8.81084 22.23724 22.31519 22.44072 22.50341 22.52458 22.53674 22.54882 22.57202 22.58846 22.62904 22.63242 22.65960 22.67072 22.67999 22.72327 22.76385 22.77639 31.48332 31.53613 41.51737 41.56546 41.57498 217.71459 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 Cl O O O 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 H -0.053596 -0.246032 -0.291513 -0.225775 -0.522010 -0.695555 0.233520 0.251117 0.168699 0.064264 0.347298 -0.299951 0.090569 -0.330314 0.189362 -0.174548 -0.221311 -0.287848 -0.235896 -0.354593 -0.266819 -0.229157 -0.670022 0.318219 0.243544 0.271205 0.263180 0.253492 0.261864 0.199502 0.217477 0.227766 0.224801 0.208951 0.225471 0.233315 0.306971 0.304352 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 Cl O O O N N C C C C C C C C C C C C C C C C C -0.053596 -0.246032 -0.291513 -0.225775 -0.203791 -0.084232 0.233520 0.251117 0.168699 0.064264 0.347298 -0.056406 0.090569 -0.059110 0.189362 -0.174548 0.041869 -0.034356 0.225471 -0.137116 -0.039053 -0.004356 -0.002285 0.00000 -6.59243104e-01 -1.42326695e+00 -1.30365110e+00 3.33738146e+02 7.60596630e+00 2.79259502e+02 -1.27675295e+01 1.60321157e+01 1.36925511e+02 -6.0111 -3.2476 -0.0014 0.0015 0.0020 3.2121 24.9995 26.5227 35.9546 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 24.9055 26.3774 35.9370 39.9240 60.0085 66.1942 96.4503 124.8095 145.7960 154.1186 160.7399 200.2746 204.2198 235.5489 250.8857 277.6825 295.5640 306.7517 315.1581 329.6543 346.1063 357.7430 394.1103 426.6403 438.2107 453.6520 486.6551 503.3445 519.6746 539.4107 548.5768 560.8800 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