Gaussian 09 GINC-KIMIK2027 CBGUSER 000240886 EM64L-G09RevD.01 22-Jan-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 275.04659999999984 0 1 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s1s13;s2s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13338.inp" -scrdir="/scratch/" chk=000240886.chk nprocshared=4 mem=7GB #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 000240886 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 15 16 11 12 7 8 11 9 10 12 9 19 20 10 21 22 23 24 25 26 13 14 15 27 28 16 29 30 17 31 18 32 33 34 35 36 37 38 1.8202 1.8202 1.2241 1.2241 1.4901 1.4885 1.3967 1.4885 1.4901 1.3967 1.5376 1.1194 1.1142 1.5376 1.1136 1.1175 1.1136 1.1175 1.1194 1.1142 1.5187 1.5187 1.5258 1.1084 1.1159 1.5258 1.1084 1.1159 1.5133 1.1192 1.5133 1.1192 1.0985 1.1006 1.0985 1.0985 1.1006 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 9 9 10 5 5 5 9 9 19 5 5 5 10 10 21 6 6 6 7 7 23 6 6 6 8 8 25 3 3 5 4 4 6 11 11 11 15 15 27 12 12 12 16 16 29 1 1 1 13 13 17 2 2 2 14 14 18 15 15 15 33 33 34 16 16 16 36 36 37 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 11 11 10 12 12 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 13 13 6 14 14 15 27 28 27 28 28 16 29 30 29 30 30 13 17 31 17 31 31 14 18 32 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.6558 118.4203 123.5273 115.656 123.5276 118.4205 111.364 109.5255 108.1129 110.0333 110.883 106.7943 110.4593 109.2956 109.9683 109.7013 110.154 107.1995 110.4592 109.296 109.968 109.7009 110.1541 107.1997 111.3636 109.5252 108.1132 110.0334 110.8833 106.7943 119.6978 121.2893 118.8575 119.6976 121.2891 118.8579 110.5007 113.3492 107.1766 111.1689 109.3808 104.9829 110.4997 113.3501 107.177 111.1683 109.381 104.9833 107.4676 107.51 105.5692 113.1905 110.9451 111.7104 107.4673 107.5095 105.5698 113.1902 110.9458 111.7102 111.5366 111.3648 112.4523 107.0627 107.6187 106.4986 111.5361 111.3642 112.4518 107.0632 107.6193 106.4991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 5 5 5 4 4 4 6 6 6 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 1 1 1 13 13 13 31 31 31 2 2 2 14 14 14 32 32 32 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 3 13 3 13 7 23 24 7 23 24 8 25 26 8 25 26 4 14 4 14 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 15 27 28 15 27 28 16 29 30 16 29 30 1 17 31 1 17 31 1 17 31 2 18 32 2 18 32 2 18 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -31.448 -153.3861 90.6028 131.6175 9.6793 -106.3318 -26.0001 -146.787 95.7906 171.8966 51.1097 -66.3127 6.0213 -178.4512 167.6626 -16.8099 -25.9991 -146.7857 95.7915 171.8953 51.1087 -66.3142 -31.4488 -153.3866 90.6023 131.619 9.6812 -106.33 167.664 -16.8073 6.0202 -178.451 59.3941 179.9389 -62.2866 -178.9624 -58.4176 59.357 -61.0396 59.5052 177.2797 59.395 -178.9621 -61.0391 179.9396 -58.4175 59.5055 -62.286 59.3569 177.2799 -67.7577 166.698 51.3463 116.7887 -8.7556 -124.1073 -67.7549 166.7017 51.3489 116.7902 -8.7531 -124.1059 -73.7262 167.7221 41.2178 53.0396 -65.5122 167.9835 168.5147 49.9629 -76.5413 -73.7259 167.7234 41.2191 53.0397 -65.511 167.9847 168.5151 49.9643 -76.54 177.1543 57.6098 -61.8369 -64.3186 176.137 56.6903 61.779 -57.7655 -177.2122 177.1533 57.6089 -61.8377 -64.3204 176.1352 56.6886 61.7777 -57.7667 -177.2133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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= 12246 NPrTT= 59776 LenC2= 10535 LenP2D= 32487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.81D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00311 0.00425 0.00470 0.00520 0.00544 0.00576 0.00590 0.00602 0.00816 0.01061 0.01707 0.01808 0.02824 0.02913 0.03653 0.03733 0.03827 0.03896 0.04137 0.04168 0.04445 0.05094 0.05261 0.05297 0.05516 0.05594 0.05634 0.05653 0.05685 0.05701 0.05844 0.05848 0.05942 0.06308 0.07908 0.08818 0.08919 0.09000 0.09054 0.09092 0.09179 0.09329 0.10130 0.10240 0.10747 0.12325 0.12703 0.13359 0.15477 0.16000 0.16000 0.16003 0.16021 0.16082 0.16592 0.17034 0.18998 0.19200 0.21154 0.21968 0.22036 0.22698 0.23019 0.23066 0.24590 0.24604 0.25001 0.25005 0.25132 0.26146 0.27154 0.27889 0.29824 0.30043 0.30285 0.30495 0.30513 0.31024 0.31050 0.31620 0.31648 0.31650 0.31771 0.31815 0.31992 0.32017 0.32068 0.32163 0.32219 0.32266 0.32518 0.32623 0.32758 0.32769 0.33003 0.33608 0.33613 0.33803 0.33850 0.33854 0.33928 0.34188 0.42797 0.46174 0.48584 0.83054 0.93577 RFO step: Lambda=-7.74767411D-08. 1 2 3 0.00166988 0.00000145 0.00000000 0.00000121 0.00000010 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.64259 3.64262 2.40848 2.40847 2.79642 2.81796 2.62105 2.81794 2.79641 2.62106 2.91103 2.08342 2.09183 2.91104 2.09277 2.08976 2.09277 2.08976 2.08342 2.09184 2.89939 2.89940 2.90476 2.08181 2.09453 2.90475 2.08180 2.09453 2.88522 2.08081 2.88523 2.08081 2.09293 2.08312 2.08617 2.09293 2.08312 2.08617 2.03321 2.06944 2.16996 2.03321 2.16992 2.06947 1.93268 1.86852 1.92463 1.92241 1.93042 1.88358 1.91785 1.93034 1.91470 1.89441 1.90938 1.89683 1.91786 1.93033 1.91471 1.89443 1.90936 1.89682 1.93268 1.86852 1.92462 1.92242 1.93040 1.88359 2.13299 2.07959 2.07060 2.13301 2.07963 2.07054 1.93694 1.99393 1.85667 1.91662 1.87042 1.88350 1.93693 1.99390 1.85672 1.91654 1.87045 1.88355 1.87847 1.88570 1.79807 1.99604 1.92387 1.96826 1.87844 1.88570 1.79805 1.99604 1.92390 1.96827 1.91085 1.93646 1.94257 1.88906 1.89220 1.89137 1.91086 1.93645 1.94258 1.88905 1.89219 1.89137 -0.84932 -2.94530 1.29307 2.14330 0.04732 -1.99749 -0.09279 -2.18397 2.00706 -3.07587 1.11613 -0.97603 0.06919 -3.07708 3.04923 -0.09704 -0.09282 -2.18402 2.00701 -3.07587 1.11612 -0.97604 -0.84930 -2.94530 1.29306 2.14328 0.04728 -1.99754 3.04918 -0.09686 0.06919 -3.07686 0.94152 3.05444 -1.16155 3.00498 -1.16528 0.90191 -1.19751 0.91542 2.98261 0.94149 3.00497 -1.19751 3.05441 -1.16530 0.91541 -1.16158 0.90190 2.98261 -1.05864 3.04624 0.97020 2.08749 -0.09082 -2.16686 -1.05836 3.04666 0.97053 2.08755 -0.09062 -2.16674 -1.20846 2.97956 0.74034 1.01286 -1.08231 2.96165 3.05439 0.95923 -1.28000 -1.20826 2.97978 0.74052 1.01295 -1.08220 2.96173 3.05452 0.95937 -1.27989 3.07612 0.99223 -1.11544 -1.11594 3.08335 0.97569 1.10061 -0.98328 -3.09095 3.07591 0.99202 -1.11564 -1.11618 3.08311 0.97545 1.10042 -0.98348 -3.09114 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00018 0.00018 -0.00003 -0.00003 -0.00008 -0.00001 0.00003 -0.00001 -0.00008 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00008 -0.00003 0.00001 -0.00008 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00007 0.00006 -0.00005 -0.00006 -0.00004 0.00001 0.00004 -0.00004 0.00006 -0.00004 -0.00003 0.00001 0.00004 -0.00004 0.00006 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0.00022 0.00022 0.00004 -0.00009 -0.00009 -0.00028 -0.00001 -0.00001 -0.00019 -0.00020 -0.00019 -0.00020 -0.00033 -0.00032 -0.00033 -0.00016 -0.00016 -0.00017 -0.00020 -0.00019 -0.00020 -0.00031 -0.00030 -0.00031 -0.00015 -0.00015 -0.00016 -0.00013 -0.00013 -0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00003 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00002 0.00000 -0.00004 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00006 -0.00007 0.00005 -0.00002 0.00000 -0.00002 0.00007 -0.00007 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00013 0.00001 -0.00014 0.00019 -0.00021 -0.00002 0.00012 0.00001 -0.00013 0.00019 -0.00021 -0.00002 0.00025 -0.00006 -0.00006 -0.00007 -0.00002 -0.00003 0.00024 -0.00006 -0.00005 -0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00063 -0.00061 -0.00061 -0.00028 -0.00026 -0.00026 0.00090 0.00083 0.00079 0.00053 0.00046 0.00042 0.00005 0.00012 0.00043 0.00050 0.00091 0.00084 0.00079 0.00054 0.00047 0.00042 -0.00064 -0.00061 -0.00062 -0.00029 -0.00027 -0.00027 0.00051 0.00042 0.00014 0.00004 -0.00040 -0.00037 -0.00032 -0.00041 -0.00038 -0.00033 -0.00040 -0.00037 -0.00032 -0.00039 -0.00041 -0.00040 -0.00037 -0.00038 -0.00037 -0.00031 -0.00033 -0.00032 -0.00047 -0.00084 -0.00073 -0.00053 -0.00091 -0.00079 -0.00065 -0.00101 -0.00091 -0.00056 -0.00092 -0.00082 0.00066 0.00059 0.00071 0.00091 0.00085 0.00097 0.00087 0.00081 0.00093 0.00062 0.00056 0.00067 0.00087 0.00082 0.00092 0.00083 0.00078 0.00088 0.00028 0.00025 0.00026 0.00051 0.00048 0.00049 0.00039 0.00037 0.00038 0.00028 0.00025 0.00027 0.00050 0.00047 0.00049 0.00039 0.00037 0.00038 0.00005 0.00005 -0.00004 -0.00004 -0.00007 0.00002 -0.00002 0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00008 0.00000 0.00001 -0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00005 -0.00001 0.00004 0.00001 0.00004 -0.00004 0.00000 0.00007 0.00005 -0.00003 -0.00006 -0.00005 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00008 0.00005 -0.00003 -0.00005 0.00006 0.00007 -0.00013 0.00005 0.00007 -0.00012 -0.00008 -0.00007 0.00008 0.00010 -0.00006 0.00003 -0.00008 -0.00006 0.00009 0.00011 -0.00007 0.00002 0.00008 -0.00001 -0.00014 0.00002 -0.00001 0.00005 0.00008 -0.00001 -0.00014 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00050 -0.00054 -0.00052 0.00009 0.00006 0.00008 0.00068 0.00067 0.00065 0.00004 0.00003 0.00000 0.00031 0.00053 0.00097 0.00119 0.00071 0.00070 0.00067 0.00005 0.00004 0.00001 -0.00053 -0.00056 -0.00054 0.00008 0.00005 0.00007 0.00111 0.00111 0.00044 0.00044 -0.00029 -0.00029 -0.00027 -0.00028 -0.00028 -0.00026 -0.00033 -0.00033 -0.00032 -0.00026 -0.00026 -0.00031 -0.00026 -0.00026 -0.00031 -0.00025 -0.00024 -0.00029 0.00098 0.00097 0.00092 0.00077 0.00075 0.00070 0.00087 0.00085 0.00080 0.00088 0.00085 0.00080 0.00084 0.00079 0.00071 0.00076 0.00071 0.00063 0.00081 0.00076 0.00068 0.00084 0.00079 0.00071 0.00078 0.00072 0.00064 0.00082 0.00077 0.00069 0.00008 0.00006 0.00006 0.00018 0.00016 0.00016 0.00023 0.00021 0.00021 0.00008 0.00006 0.00006 0.00019 0.00017 0.00017 0.00024 0.00022 0.00022 3.64263 3.64267 2.40844 2.40843 2.79635 2.81797 2.62102 2.81796 2.79634 2.62103 2.91105 2.08343 2.09184 2.91106 2.09280 2.08975 2.09279 2.08975 2.08343 2.09184 2.89934 2.89936 2.90468 2.08181 2.09454 2.90467 2.08180 2.09454 2.88522 2.08081 2.88522 2.08081 2.09294 2.08311 2.08618 2.09294 2.08311 2.08618 2.03325 2.06949 2.16995 2.03325 2.16993 2.06951 1.93264 1.86853 1.92470 1.92246 1.93040 1.88352 1.91780 1.93035 1.91472 1.89444 1.90937 1.89683 1.91781 1.93035 1.91473 1.89446 1.90934 1.89683 1.93264 1.86852 1.92470 1.92247 1.93037 1.88354 2.13305 2.07966 2.07047 2.13306 2.07969 2.07042 1.93686 1.99386 1.85675 1.91672 1.87036 1.88353 1.93685 1.99384 1.85681 1.91664 1.87038 1.88357 1.87854 1.88569 1.79792 1.99607 1.92386 1.96831 1.87852 1.88569 1.79791 1.99606 1.92388 1.96832 1.91085 1.93646 1.94258 1.88907 1.89217 1.89136 1.91086 1.93645 1.94259 1.88907 1.89217 1.89136 -0.84982 -2.94584 1.29256 2.14339 0.04738 -1.99741 -0.09211 -2.18330 2.00770 -3.07584 1.11616 -0.97602 0.06950 -3.07654 3.05019 -0.09585 -0.09211 -2.18332 2.00768 -3.07582 1.11616 -0.97603 -0.84983 -2.94586 1.29252 2.14337 0.04733 -1.99747 3.05030 -0.09575 0.06963 -3.07642 0.94123 3.05416 -1.16182 3.00470 -1.16555 0.90165 -1.19784 0.91509 2.98229 0.94123 3.00471 -1.19782 3.05414 -1.16556 0.91510 -1.16183 0.90165 2.98231 -1.05765 3.04722 0.97112 2.08826 -0.09006 -2.16616 -1.05749 3.04750 0.97133 2.08843 -0.08977 -2.16594 -1.20762 2.98035 0.74104 1.01362 -1.08160 2.96228 3.05521 0.95999 -1.27932 -1.20742 2.98057 0.74123 1.01373 -1.08148 2.96237 3.05534 0.96014 -1.27920 3.07620 0.99228 -1.11538 -1.11576 3.08351 0.97585 1.10084 -0.98307 -3.09073 3.07599 0.99208 -1.11558 -1.11599 3.08328 0.97562 1.10065 -0.98326 -3.09092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.009881 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.424228e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 15 16 11 12 7 8 11 9 10 12 9 19 20 10 21 22 23 24 25 26 13 14 15 27 28 16 29 30 17 31 18 32 33 34 35 36 37 38 1.9276 1.9276 1.2745 1.2745 1.4798 1.4912 1.387 1.4912 1.4798 1.387 1.5405 1.1025 1.107 1.5405 1.1074 1.1059 1.1074 1.1059 1.1025 1.107 1.5343 1.5343 1.5371 1.1016 1.1084 1.5371 1.1016 1.1084 1.5268 1.1011 1.5268 1.1011 1.1075 1.1023 1.104 1.1075 1.1023 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 9 9 10 5 5 5 9 9 19 5 5 5 10 10 21 6 6 6 7 7 23 6 6 6 8 8 25 3 3 5 4 4 6 11 11 11 15 15 27 12 12 12 16 16 29 1 1 1 13 13 17 2 2 2 14 14 18 15 15 15 33 33 34 16 16 16 36 36 37 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 11 11 10 12 12 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 13 13 6 14 14 15 27 28 27 28 28 16 29 30 29 30 30 13 17 31 17 31 31 14 18 32 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.4942 118.5702 124.3294 116.4944 124.3272 118.5719 110.7342 107.0585 110.2729 110.1461 110.6052 107.9211 109.8849 110.6002 109.7043 108.5418 109.3993 108.6802 109.8852 110.6 109.7048 108.5429 109.398 108.6799 110.7347 107.0584 110.2727 110.1468 110.6036 107.922 122.2113 119.1518 118.6364 122.2125 119.1538 118.6332 110.9784 114.244 106.3793 109.8142 107.1674 107.9165 110.9781 114.2422 106.3823 109.8095 107.1688 107.9195 107.6282 108.0426 103.0216 114.3648 110.2295 112.7731 107.6268 108.0429 103.0206 114.3645 110.2313 112.7735 109.4835 110.9509 111.3011 108.235 108.4149 108.3675 109.4841 110.9506 111.3017 108.2346 108.4145 108.3673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 5 5 5 4 4 4 6 6 6 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 1 1 1 13 13 13 31 31 31 2 2 2 14 14 14 32 32 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 3 13 3 13 7 23 24 7 23 24 8 25 26 8 25 26 4 14 4 14 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 15 27 28 15 27 28 16 29 30 16 29 30 1 17 31 1 17 31 1 17 31 2 18 32 2 18 32 2 18 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -48.6624 -168.7532 74.0876 122.802 2.7112 -114.448 -5.3165 -125.1323 114.9958 -176.2346 63.9496 -55.9223 3.9645 -176.3036 174.7079 -5.5602 -5.3179 -125.1351 114.9933 -176.2341 63.9487 -55.9229 -48.6612 -168.753 74.0869 122.801 2.7092 -114.4508 174.7054 -5.5499 3.9641 -176.2912 53.9448 175.0066 -66.5521 172.1728 -66.7654 51.6758 -68.612 52.4498 170.8911 53.9434 172.1719 -68.6123 175.0046 -66.7669 52.4489 -66.5536 51.6749 170.8907 -60.6554 174.5369 55.5884 119.6043 -5.2034 -124.1519 -60.6396 174.5607 55.6074 119.6078 -5.192 -124.1453 -69.2396 170.7164 42.4181 58.0324 -62.0117 169.6901 175.0037 54.9596 -73.3386 -69.228 170.7287 42.4287 58.0379 -62.0054 169.6946 175.0111 54.9678 -73.3322 176.2488 56.8504 -63.9098 -63.9387 176.6629 55.9027 63.0605 -56.3379 -177.0981 176.2367 56.8385 -63.9217 -63.9526 176.6492 55.889 63.0491 -56.349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.04659999999984 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s1s13;s2s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679614 0.000000 3.970296 6.640211 0.000000 6.640140 3.970229 7.119648 0.000000 3.672225 5.359500 2.267900 4.967355 0.000000 5.359444 3.672219 4.967350 2.267898 2.943381 0.000000 4.779230 4.921046 2.726428 4.746930 1.490118 2.485861 0.000000 3.523696 5.021662 3.637363 4.004992 1.488451 2.500762 2.521217 0.000000 5.021666 3.523767 4.004986 3.637368 2.500769 1.488453 1.537564 2.798902 0.000000 4.920968 4.779210 4.746930 2.726427 2.485860 1.490117 2.745124 1.537563 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2.472561 4.679886 4.002071 5.098063 4.748810 6.018068 6.240931 7.005754 0.000000 5.727659 5.883108 3.464954 5.028393 2.133144 2.814302 1.106951 2.914312 2.190559 2.754582 3.161169 4.151577 4.501361 4.938560 5.618718 6.122687 6.998370 7.271678 1.786587 0.000000 4.343347 5.861642 4.116669 4.638533 2.147601 3.428193 3.296271 1.107444 3.935358 2.164354 2.904387 4.456545 2.956610 5.800550 4.218797 6.447569 5.095298 7.922954 4.147862 3.432054 0.000000 2.973280 4.183928 4.023135 3.847054 2.135085 2.787043 3.220987 1.105854 3.294762 2.174298 2.839392 3.553136 2.917243 4.696851 3.595322 5.024856 4.609717 6.477395 3.999437 3.836866 1.798287 0.000000 5.862204 4.343620 4.638464 4.116636 3.428196 2.147589 2.164364 3.935369 1.107444 3.296278 4.456521 2.904338 5.800624 2.956515 6.447684 4.218823 7.923160 5.095163 2.545558 2.461377 4.880456 4.379880 0.000000 4.184558 2.973464 3.846992 4.023095 2.787000 2.135081 2.174276 3.294738 1.105852 3.220968 3.553083 2.839361 4.696957 2.917032 5.024992 3.595269 6.477667 4.609394 2.460242 3.094103 4.379853 3.329752 1.798281 0.000000 5.343306 4.892643 5.755849 2.248371 3.435949 2.088654 3.771300 2.181381 3.427023 1.102496 4.679921 2.472595 5.098235 4.002093 6.018135 4.748746 7.006083 6.240909 4.852306 3.833659 2.545566 2.460273 4.147859 3.999419 0.000000 5.883124 5.727351 5.028336 3.465050 2.814290 2.133141 2.754561 2.190544 2.914299 1.106952 4.151559 3.161208 4.938589 4.501413 6.122675 5.618716 7.271804 6.998367 3.833637 2.373593 2.461334 3.094106 3.432068 3.836842 1.786598 0.000000 2.941841 6.052888 3.357520 6.184892 2.661793 4.869173 4.138170 2.517668 4.921386 4.046002 2.226158 5.854408 1.101647 6.927303 2.173572 7.230406 2.847700 8.603123 4.532696 4.669815 2.269536 2.366653 5.973169 4.909911 4.463231 4.553538 0.000000 3.790145 7.186949 2.668600 7.641926 3.220890 5.964569 4.486782 3.773389 5.623338 5.257770 2.131116 7.121440 1.108378 8.063780 2.144071 8.470214 2.754155 9.743276 4.501631 4.949267 3.527407 3.899397 6.549835 5.606851 5.896753 5.535685 1.787005 0.000000 6.052903 2.941796 6.184397 3.357533 4.868820 2.661697 4.045750 4.921107 2.517422 4.138072 5.853954 2.226139 6.926996 1.101642 7.230026 2.173502 8.602948 2.847565 4.462907 4.553463 5.972923 4.909570 2.269472 2.366180 4.532638 4.669838 6.951215 7.874507 0.000000 7.187206 3.790153 7.641632 2.668805 5.964434 3.220862 5.257584 5.623330 3.773164 4.486861 7.121246 2.131160 8.063820 1.108375 8.470187 2.144080 9.743547 2.754226 5.896474 5.535599 6.549872 5.606853 3.527124 3.899094 4.501805 4.949396 7.874881 9.027659 1.787033 0.000000 2.425791 6.020464 2.629679 7.796447 3.861147 6.151584 4.824431 4.625819 5.519131 6.010451 2.649787 7.087834 2.178474 7.606267 1.101117 7.673227 2.201152 8.694549 4.534697 5.702926 4.947869 4.306363 6.419094 5.010060 6.670904 6.596922 3.082017 2.569381 7.279068 8.685106 0.000000 6.020969 2.425793 7.796614 2.629624 6.151737 3.861285 6.010595 5.519284 4.625957 4.824554 7.088009 2.649877 7.606696 2.178490 7.673606 1.101117 8.695302 2.201159 6.671040 6.597078 6.419245 5.010247 4.947960 4.306525 4.534796 5.703052 7.279821 8.685537 3.081985 2.569372 8.040640 0.000000 3.805843 7.922508 4.509595 9.147686 5.350370 7.787912 6.637665 5.681443 7.488064 7.217351 4.194960 8.716052 2.858110 9.512187 2.164653 9.532996 1.107530 10.696717 6.557836 7.306251 5.518244 5.339903 8.480843 7.156152 7.663837 7.735214 3.264209 2.585414 9.376535 10.563645 2.560090 9.670590 0.000000 2.948829 7.024390 5.054029 8.838495 5.720792 7.716152 6.938433 5.933488 7.453329 7.381459 4.705925 8.422527 3.525198 9.036085 2.179417 8.782171 1.102340 9.824978 6.876516 7.789277 6.021254 5.296511 8.465918 6.897326 7.731538 8.107614 3.831480 3.779409 8.944144 10.121630 2.537941 8.895086 1.790484 0.000000 3.022211 7.027605 5.010083 8.031468 5.079419 7.059142 6.482926 4.954742 7.072595 6.424438 4.282397 7.796655 2.822668 8.677954 2.185041 8.563072 1.103955 9.798036 6.668299 7.181693 4.785345 4.368217 8.149653 6.736120 6.645438 7.094204 2.651809 3.070926 8.736211 9.703732 3.117059 8.526785 1.793825 1.789080 0.000000 7.922634 3.805864 9.147340 4.509838 7.787768 5.350459 7.217238 7.488045 5.681347 6.637801 8.715796 4.195124 9.512156 2.858222 9.532835 2.164664 10.696880 1.107530 7.663608 7.735241 8.480872 7.156090 5.518167 5.339659 6.558053 7.306475 9.376905 10.563567 3.264244 2.585629 9.669965 2.560035 11.638161 10.822974 10.697827 0.000000 7.024274 2.948734 8.837960 5.054057 7.715766 5.720701 7.381168 7.453031 5.933270 6.938309 8.422030 4.705936 9.035795 3.525181 8.781761 2.179416 9.824900 1.102339 7.731164 8.107441 8.465642 6.896982 6.021109 5.296174 6.876454 7.789227 8.944260 10.121286 3.831287 3.779511 8.894223 2.538011 10.822755 9.790512 9.859228 1.790480 0.000000 7.027511 3.022359 8.030747 5.010026 7.058606 5.079204 6.423996 7.072166 4.954375 6.482685 7.795991 4.282298 8.677478 2.822569 8.562517 2.185053 9.797746 1.103956 6.644901 7.093902 8.149247 6.735652 4.785078 4.367697 6.668130 7.181534 8.736123 9.703157 2.651569 3.070873 8.525781 3.117075 10.697344 9.859015 9.968664 1.793821 1.789078 0.000000 0.4884174 0.2003898 0.1671357 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= 227 227 227 227 227 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= 12246 NPrTT= 59776 LenC2= 10713 LenP2D= 32985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.26D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1647.85050729301 -1647.70440006249 0.146107230521 -1648.10296075855 -0.398560696060 -1648.07588953870 0.027071219844 -1648.19583126450 -0.119941725801 -1648.24543959934 -0.049608334830 -1648.24690844859 -0.001468849252 -1648.24715189086 -0.000243442272 -1648.24715574641 -0.000003855548 -1648.24728298575 -0.000127239348 -1648.24728271611 0.000000269650 -1648.24728320927 -0.000000493166 -1648.24728354666 -0.000000337393 -1648.24728357107 -0.000000024409 -1648.24728357160 -0.000000000528 -1648.24728357164 -0.000000000037 -1648.24728357170 -0.000000000062 -1648.24728357 17 1.642698797632e+03 -7.196007830056e+03 2.249364426747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11267447e-04 -5.72327328e-01 -8.20780833e-04 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027283151 0.023176540 0.005130366 -0.027277971 0.023201983 -0.005067267 -0.028913298 -0.000370499 -0.064071535 0.028912255 -0.000558560 0.064070366 0.004417964 0.007681542 0.003358224 -0.004411039 0.007696988 -0.003338456 -0.002994123 -0.005538437 -0.006152669 -0.001284939 0.002458500 0.002945428 0.001279623 0.002468386 -0.002945706 0.002994705 -0.005555515 0.006141746 0.029705393 -0.010726306 0.047765018 -0.029710090 -0.010584581 -0.047794584 -0.006237456 -0.011094590 0.007725665 0.006233213 -0.011076775 -0.007754674 -0.021378678 -0.010674387 -0.012516264 0.021369796 -0.010717375 0.012488961 -0.010839582 0.006935889 0.004088064 0.010847226 0.006946475 -0.004071291 0.001407434 -0.000350000 0.011289142 0.002236544 0.003696427 -0.001497508 0.006785377 0.000075325 -0.002883639 0.000335155 -0.006345868 0.000611585 -0.006785488 0.000067882 0.002884271 -0.000334843 -0.006347677 -0.000624375 -0.001407303 -0.000320508 -0.011288657 -0.002234949 0.003691056 0.001507471 -0.001777861 0.005156508 -0.003168363 0.003056903 0.004513630 -0.004049378 0.001775924 0.005149227 0.003183248 -0.003054346 0.004501713 0.004060998 0.001362828 -0.004299318 0.009925459 -0.001366287 -0.004270953 -0.009936112 -0.003083417 -0.004077587 -0.002857428 0.000208762 0.002358069 -0.001678478 0.003163485 -0.002572071 0.003316405 0.003084259 -0.004086183 0.002844641 -0.000206223 0.002353835 0.001684059 -0.003162100 -0.002562786 -0.003324737 0.064071535 0.014119966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1648.26792554396 -1648.26880753675 -0.000881992790 -1648.26880940069 -0.000001863938 -1648.26880996411 -0.000000563427 -1648.26881288464 -0.000002920532 -1648.26885811275 -0.000045228108 -1648.26885908913 -0.000000976378 -1648.26885876409 0.000000325037 -1648.26885919444 -0.000000430350 -1648.26885923990 -0.000000045462 -1648.26885924127 -0.000000001369 -1648.26885924137 -0.000000000098 -1648.26885924139 -0.000000000024 -1648.26885924 13 1.642075044376e+03 -7.233571039513e+03 2.268722081417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.03014 -0.16567 0.09082 -0.14209 0.03842 0.23057 0.21031 -0.36535 0.31391 0.02426 -0.07413 -0.18688 -0.03324 -0.15136 -0.28333 0.30564 0.01307 -0.35086 0.40501 0.54748 -0.49024 -0.27761 -0.34586 -0.34367 0.06996 -0.53682 -0.68601 0.44949 0.07987 0.11626 -0.44774 0.01937 0.54270 -0.11249 0.93858 0.97294 -0.77054 0.98365 -0.59463 -0.93640 0.41638 0.37451 0.20960 -0.60546 0.04913 0.57843 -0.02993 -0.14815 -0.23519 0.12997 0.23774 0.17510 -0.10841 0.15455 0.12096 -0.04102 -0.10003 0.11795 -0.15720 0.04328 -0.01167 0.01076 0.02420 0.01688 0.05335 0.00447 -0.00216 -0.05314 -0.05652 0.01743 -0.03723 0.03269 -0.00339 0.02472 0.09128 -0.09541 -0.03401 -0.00850 -0.00021 -0.01263 -0.01496 0.01113 0.01463 -0.00082 -0.00114 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.22404 0.97408 1.01224 1.07903 0.93516 1.78715 1.79795 1.80224 0.22907 0.22826 0.22794 0.71873 0.85557 0.91042 0.67700 0.90602 0.98126 0.74383 1.22404 0.97408 1.01224 1.07903 0.93516 1.78716 1.79794 1.80225 0.22907 0.22826 0.22793 0.71877 0.85542 0.91052 0.67707 0.90577 0.98147 1.13251 0.85920 0.96992 0.86546 1.21879 1.10534 1.05474 0.42605 0.41476 0.24421 1.13251 0.85920 0.96992 0.86545 1.21885 1.10550 1.05452 0.42605 0.41476 0.24419 1.15922 0.83106 0.82351 0.68280 0.99321 1.12866 0.94942 0.14509 0.33785 0.07161 1.15922 0.83106 0.82351 0.68280 0.99314 1.12849 0.94966 0.14497 0.33764 0.07192 1.17426 0.81419 0.72770 0.67167 0.85076 0.91408 0.88615 0.07001 0.17205 0.15889 1.17431 0.81424 0.73286 0.63926 0.87778 0.96343 0.79645 0.08957 0.19286 0.07833 1.17431 0.81424 0.73286 0.63927 0.87777 0.96339 0.79650 0.08956 0.19287 0.07835 1.17426 0.81419 0.72771 0.67166 0.85076 0.91376 0.88648 0.07001 0.17170 0.15921 1.17455 0.81409 0.78989 0.25070 0.83224 0.77010 0.87418 0.08066 0.13522 0.04000 1.17455 0.81409 0.78989 0.25070 0.83227 0.77028 0.87397 0.08062 0.13521 0.04004 1.17425 0.81415 0.72713 0.64776 0.92028 0.86024 0.90759 0.20700 0.06394 0.15556 1.17425 0.81415 0.72713 0.64776 0.92028 0.86025 0.90759 0.20700 0.06391 0.15560 1.17458 0.81400 0.73539 0.70493 0.71467 0.83208 0.96427 0.06635 0.07669 0.21797 1.17458 0.81400 0.73539 0.70493 0.71472 0.83192 0.96439 0.06637 0.07657 0.21807 1.17424 0.81434 0.72649 0.67675 0.88505 0.92413 0.90619 0.14138 0.21539 0.17955 1.17424 0.81434 0.72649 0.67675 0.88506 0.92401 0.90630 0.14140 0.21523 0.17970 0.50272 0.21015 0.51437 0.25762 0.51391 0.26486 0.50927 0.22787 0.51391 0.26485 0.50928 0.22788 0.50272 0.21015 0.51437 0.25763 0.51399 0.23453 0.50449 0.25873 0.51400 0.23451 0.50449 0.25873 0.50923 0.18447 0.50923 0.18447 0.50636 0.28019 0.50794 0.24297 0.50811 0.26200 0.50636 0.28019 0.50794 0.24296 0.50811 0.26200 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 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.089989 -0.089997 -0.290974 -0.290968 -0.122433 -0.122419 -0.439763 -0.359092 -0.359116 -0.439738 0.238368 0.238379 -0.477912 -0.477921 -0.300937 -0.300933 -0.643494 -0.643503 0.287133 0.228011 0.221229 0.262854 0.221242 0.262843 0.287127 0.228005 0.251479 0.236775 0.251490 0.236778 0.306296 0.306299 0.213448 0.249096 0.229896 0.213450 0.249103 0.229890 0.00000 -2.31676132e-04 -9.65929002e-01 -1.66810341e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -2.4551 -0.0042 2.4552 -108.5057 -123.2271 -127.4764 0.0313 -23.8930 0.0077 11.2307 -3.4907 -7.7400 0.0313 -23.8930 0.0077 -0.0395 -102.9120 -0.1605 -0.1011 33.1444 0.0199 0.0283 -25.0551 -0.1042 18.9496 -5400.5343 -2064.0473 -853.9610 0.4358 -73.7143 0.0807 -0.9735 135.6560 -0.9160 -1297.6927 -1249.8272 -481.6149 -0.0489 63.3877 0.1394 0 -1648.2688592 8.122E-9 1.308E-5 8.3497327,-2.5952583,-5.7544745,0.02326,-17.763883,0.0056937 C01 [X(C12H20Cl2N2O2)] -0.0002317 -0.965929 -0.0016681 @ -0.000011345 0.000008081 -0.000022716 0.000011481 0.000008366 0.000023141 0.000007151 -0.000000653 0.000018397 -0.000004052 -0.000009060 -0.000020064 0.000026977 0.000021154 -0.000017148 -0.000024722 0.000018093 0.000018405 -0.000014432 0.000005403 0.000032261 -0.000005254 -0.000000870 0.000013098 0.000005195 -0.000003175 -0.000014997 0.000016007 0.000004047 -0.000032965 -0.000020790 -0.000008902 -0.000034808 0.000010507 0.000008487 0.000038095 0.000011810 0.000025288 0.000006496 -0.000009605 0.000021997 -0.000007573 0.000012830 -0.000043364 0.000004114 -0.000012489 -0.000042701 -0.000002060 -0.000007687 0.000013145 0.000000329 0.000007211 0.000012736 -0.000000481 -0.000004460 -0.000004878 0.000000146 0.000004443 -0.000000797 -0.000008788 0.000003285 -0.000001323 0.000001141 -0.000008912 -0.000009119 0.000007095 -0.000003610 -0.000001591 -0.000001832 0.000008168 -0.000009551 -0.000007115 0.000004124 -0.000004989 -0.000000416 -0.000005044 -0.000001096 0.000008050 0.000000030 -0.000009174 -0.000006523 -0.000005292 0.000011740 -0.000012006 0.000001696 -0.000010841 0.000006320 0.000006520 0.000011882 0.000010999 0.000007668 0.000003124 -0.000001285 -0.000008024 0.000002231 0.000001404 0.000000071 -0.000007995 -0.000002244 0.000001165 0.000001453 -0.000003291 0.000001670 -0.000000179 0.000005766 -0.000000006 -0.000008500 0.000002536 -0.000000896 0.000001370 0.000004011 -0.000001387 0.000000160 -0.000005493 275.04659999999984 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s1s13;s2s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000240886 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.04659999999984 0 1 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s1s13;s2s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14187.inp" -scrdir="/scratch/" chk=000240886-Freq.chk nprocshared=4 mem=7GB #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 000240886 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000348 0.000065 0.037210 0.015285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.478685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.5050208466 236 536 236 78 78 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 0 275.04659999999984 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s1s13;s2s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154137 0.000000 3.915001 6.078984 0.000000 6.079099 3.914553 7.027660 0.000000 3.725829 5.012426 2.330818 4.895106 0.000000 5.012736 3.725675 4.895078 2.330832 2.865344 0.000000 4.748798 4.985800 2.784075 4.798566 1.479801 2.481793 0.000000 3.801072 4.834670 3.711655 3.949974 1.491198 2.485345 2.526323 0.000000 4.835179 3.801166 3.949920 3.711636 2.485335 1.491188 1.540453 2.924909 0.000000 4.985833 4.748396 4.798554 2.784138 2.481802 1.479799 2.681269 1.540458 2.526316 0.000000 3.269747 5.575204 1.274512 6.125082 1.386997 4.155645 2.465098 2.545634 3.562117 3.814041 0.000000 5.575503 3.269568 6.125048 1.274508 4.155644 1.387003 3.814025 3.562142 2.545604 2.465124 5.375112 0.000000 2.805870 6.098697 2.425601 6.691457 2.513473 5.084374 3.873512 2.968133 4.804321 4.485153 1.534290 6.164405 0.000000 6.098931 2.805855 6.691220 2.425629 5.084224 2.513442 4.485030 4.804226 2.968005 3.873502 6.164210 1.534296 7.073189 0.000000 1.927574 5.854128 3.008748 7.269817 3.581463 5.816629 4.788511 4.020020 5.445999 5.483988 2.530914 6.713232 1.537134 7.403488 0.000000 5.854377 1.927592 7.269678 3.008647 5.816510 3.581456 5.483939 5.445882 4.020003 4.788457 6.713088 2.530908 7.403546 1.537125 7.447385 0.000000 2.805295 6.953987 4.390361 8.327224 4.930921 7.110726 6.234946 5.125445 6.892396 6.626738 3.911233 7.926706 2.574933 8.681235 1.526795 8.594051 0.000000 6.954007 2.805318 8.326758 4.390398 7.110405 4.930852 6.626491 6.892163 5.125246 6.234866 7.926286 3.911247 8.681023 2.574923 8.593740 1.526797 9.747583 0.000000 4.893171 5.343386 2.248291 5.755841 2.088657 3.435934 1.102496 3.427032 2.181367 3.771300 2.472561 4.679886 4.002071 5.098064 4.748811 6.018069 6.240931 7.005754 0.000000 5.727659 5.883108 3.464954 5.028394 2.133145 2.814303 1.106951 2.914312 2.190559 2.754582 3.161169 4.151577 4.501361 4.938560 5.618718 6.122687 6.998370 7.271677 1.786587 0.000000 4.343348 5.861642 4.116670 4.638532 2.147602 3.428193 3.296272 1.107445 3.935357 2.164354 2.904387 4.456545 2.956610 5.800551 4.218798 6.447570 5.095299 7.922954 4.147863 3.432054 0.000000 2.973280 4.183929 4.023135 3.847054 2.135085 2.787043 3.220988 1.105854 3.294763 2.174298 2.839392 3.553136 2.917243 4.696851 3.595323 5.024857 4.609717 6.477395 3.999438 3.836866 1.798287 0.000000 5.862205 4.343620 4.638464 4.116636 3.428196 2.147590 2.164364 3.935369 1.107444 3.296279 4.456521 2.904338 5.800624 2.956515 6.447684 4.218823 7.923160 5.095163 2.545558 2.461377 4.880456 4.379881 0.000000 4.184558 2.973464 3.846992 4.023095 2.786999 2.135081 2.174276 3.294738 1.105853 3.220968 3.553082 2.839361 4.696957 2.917032 5.024992 3.595270 6.477667 4.609394 2.460243 3.094103 4.379853 3.329752 1.798281 0.000000 5.343306 4.892644 5.755849 2.248372 3.435949 2.088654 3.771300 2.181381 3.427022 1.102496 4.679920 2.472595 5.098235 4.002094 6.018135 4.748746 7.006083 6.240909 4.852306 3.833658 2.545566 2.460273 4.147859 3.999419 0.000000 5.883124 5.727351 5.028336 3.465050 2.814289 2.133141 2.754560 2.190544 2.914298 1.106952 4.151559 3.161208 4.938589 4.501412 6.122675 5.618716 7.271804 6.998366 3.833637 2.373593 2.461334 3.094106 3.432068 3.836841 1.786598 0.000000 2.941842 6.052888 3.357521 6.184891 2.661793 4.869172 4.138169 2.517668 4.921385 4.046001 2.226158 5.854407 1.101647 6.927303 2.173573 7.230406 2.847700 8.603123 4.532696 4.669814 2.269536 2.366653 5.973169 4.909911 4.463231 4.553538 0.000000 3.790146 7.186949 2.668600 7.641926 3.220890 5.964569 4.486782 3.773389 5.623338 5.257770 2.131116 7.121441 1.108378 8.063781 2.144071 8.470215 2.754156 9.743276 4.501631 4.949267 3.527408 3.899398 6.549836 5.606851 5.896753 5.535685 1.787005 0.000000 6.052904 2.941797 6.184398 3.357533 4.868820 2.661697 4.045751 4.921107 2.517422 4.138072 5.853954 2.226139 6.926996 1.101642 7.230026 2.173502 8.602949 2.847565 4.462907 4.553463 5.972923 4.909571 2.269472 2.366181 4.532639 4.669837 6.951215 7.874507 0.000000 7.187206 3.790153 7.641631 2.668804 5.964433 3.220861 5.257583 5.623329 3.773164 4.486860 7.121246 2.131159 8.063819 1.108375 8.470187 2.144080 9.743546 2.754227 5.896474 5.535599 6.549871 5.606852 3.527124 3.899094 4.501805 4.949395 7.874880 9.027659 1.787033 0.000000 2.425792 6.020464 2.629679 7.796446 3.861146 6.151584 4.824431 4.625819 5.519131 6.010450 2.649787 7.087834 2.178474 7.606267 1.101116 7.673227 2.201152 8.694549 4.534697 5.702925 4.947869 4.306363 6.419094 5.010060 6.670904 6.596921 3.082017 2.569380 7.279069 8.685106 0.000000 6.020969 2.425793 7.796614 2.629624 6.151736 3.861285 6.010595 5.519284 4.625957 4.824554 7.088008 2.649877 7.606696 2.178490 7.673607 1.101116 8.695302 2.201159 6.671040 6.597078 6.419245 5.010247 4.947960 4.306524 4.534796 5.703051 7.279821 8.685537 3.081985 2.569371 8.040640 0.000000 3.805844 7.922508 4.509596 9.147686 5.350370 7.787912 6.637665 5.681443 7.488064 7.217351 4.194960 8.716052 2.858110 9.512188 2.164653 9.532996 1.107531 10.696717 6.557836 7.306251 5.518244 5.339903 8.480843 7.156152 7.663837 7.735214 3.264210 2.585414 9.376535 10.563645 2.560090 9.670590 0.000000 2.948829 7.024390 5.054029 8.838495 5.720791 7.716152 6.938433 5.933488 7.453329 7.381458 4.705925 8.422527 3.525198 9.036084 2.179417 8.782171 1.102339 9.824977 6.876516 7.789276 6.021255 5.296511 8.465917 6.897325 7.731538 8.107613 3.831480 3.779409 8.944144 10.121629 2.537940 8.895086 1.790485 0.000000 3.022211 7.027605 5.010083 8.031468 5.079418 7.059142 6.482925 4.954742 7.072595 6.424437 4.282397 7.796655 2.822668 8.677954 2.185041 8.563073 1.103954 9.798036 6.668299 7.181693 4.785346 4.368217 8.149653 6.736120 6.645438 7.094204 2.651809 3.070926 8.736211 9.703731 3.117059 8.526785 1.793825 1.789079 0.000000 7.922635 3.805864 9.147340 4.509839 7.787769 5.350459 7.217239 7.488045 5.681347 6.637802 8.715796 4.195124 9.512156 2.858222 9.532835 2.164663 10.696880 1.107531 7.663609 7.735241 8.480872 7.156091 5.518167 5.339659 6.558054 7.306475 9.376905 10.563567 3.264245 2.585630 9.669965 2.560035 11.638161 10.822974 10.697827 0.000000 7.024275 2.948735 8.837961 5.054058 7.715767 5.720701 7.381169 7.453032 5.933271 6.938309 8.422030 4.705937 9.035795 3.525181 8.781762 2.179416 9.824901 1.102340 7.731165 8.107441 8.465643 6.896983 6.021110 5.296174 6.876455 7.789227 8.944260 10.121286 3.831288 3.779511 8.894223 2.538011 10.822756 9.790512 9.859228 1.790480 0.000000 7.027511 3.022359 8.030747 5.010026 7.058606 5.079204 6.423997 7.072166 4.954375 6.482685 7.795991 4.282298 8.677478 2.822569 8.562517 2.185053 9.797746 1.103956 6.644901 7.093902 8.149247 6.735652 4.785078 4.367697 6.668130 7.181534 8.736122 9.703157 2.651569 3.070874 8.525781 3.117075 10.697344 9.859015 9.968664 1.793822 1.789079 0.000000 C12H20Cl2N2O2 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 0 275.04659999999984 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s1s13;s2s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4884174 0.2003898 0.1671357 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= 12246 NPrTT= 59776 LenC2= 10713 LenP2D= 32985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.26D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1647.87020055934 -1647.58924145812 0.280959101225 -1648.11133209907 -0.522090640958 -1648.14254571912 -0.031213620049 -1648.25030279721 -0.107757078092 -1648.26653315767 -0.016230360459 -1648.26842293789 -0.001889780213 -1648.26859401491 -0.000171077027 -1648.26859804112 -0.000004026206 -1648.26887286699 -0.000274825869 -1648.26887297962 -0.000000112630 -1648.26887245168 0.000000527938 -1648.26887362908 -0.000001177403 -1648.26887364742 -0.000000018333 -1648.26887364772 -0.000000000302 -1648.26887364771 0.000000000010 -1648.26887364776 -0.000000000048 -1648.26887365 17 1.642075004856e+03 -7.233571076882e+03 2.268722177531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.40D+02 4.01D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 5.61D+01 1.27D+00. 114 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.96D-01 4.53D-02. 114 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.83D-05 7.18D-04. 63 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 6.30D-09 8.10D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 7.26D-13 7.74D-08. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.49D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.00D-15 Solved reduced A of dimension 523 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.132 0.002 147.115 8.275 0.002 140.206 322.971 0.005 230.707 47.592 0.013 273.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2943.400S 2018-01-22T02:49:37.000+01:00 -100.67801 -100.67800 -18.73211 -18.73211 -14.04055 -14.04054 -10.00222 -10.00222 -9.96929 -9.96929 -9.94999 -9.94998 -9.94578 -9.94577 -9.92264 -9.92264 -9.90408 -9.90408 -9.15671 -9.15671 -6.98189 -6.98188 -6.96929 -6.96928 -6.96897 -6.96897 -0.94954 -0.94595 -0.87996 -0.84337 -0.77768 -0.77714 -0.72344 -0.70515 -0.69414 -0.68249 -0.65707 -0.64973 -0.61425 -0.57931 -0.54529 -0.53526 -0.52284 -0.47833 -0.47629 -0.46036 -0.46020 -0.44651 -0.42619 -0.41557 -0.40841 -0.39978 -0.39751 -0.38938 -0.38562 -0.37102 -0.37018 -0.36838 -0.36368 -0.35146 -0.34973 -0.33819 -0.33480 -0.33271 -0.32860 -0.32299 -0.31958 -0.31630 -0.30485 -0.30315 -0.25052 -0.24807 -0.24670 -0.24619 -0.21149 -0.20902 -0.20746 -0.20257 -0.03677 -0.03206 -0.02948 -0.02238 0.05567 0.07299 0.07984 0.08311 0.08462 0.09281 0.09860 0.10430 0.10937 0.11231 0.12301 0.12365 0.12581 0.12717 0.13453 0.14007 0.14844 0.15603 0.15793 0.16143 0.16647 0.16985 0.17068 0.17929 0.18270 0.18359 0.19350 0.19913 0.20385 0.21867 0.22256 0.22427 0.23293 0.24710 0.25492 0.25747 0.25992 0.26624 0.27076 0.28048 0.28678 0.29549 0.30277 0.30763 0.31378 0.32505 0.33703 0.34296 0.34649 0.35362 0.36000 0.36053 0.38828 0.40004 0.40769 0.41568 0.42068 0.43302 0.43373 0.44291 0.44932 0.45363 0.45854 0.49000 0.49628 0.50179 0.51213 0.53393 0.53738 0.55796 0.56247 0.58328 0.62336 0.65876 0.66253 0.67184 0.67298 0.69737 0.70756 0.72860 0.73399 0.74989 0.77394 0.77438 0.80375 0.81974 0.83323 0.84113 0.85424 0.86789 0.87071 0.88804 0.88974 0.92129 0.92552 0.93061 0.95243 0.95347 0.96953 0.98392 0.99822 1.00410 1.03564 1.05108 1.05116 1.06578 1.07218 1.09796 1.09954 1.11657 1.11796 1.12798 1.14429 1.16555 1.16817 1.19238 1.19533 1.20332 1.23055 1.24299 1.30679 1.31704 1.37015 1.39503 1.47716 1.59558 1.70326 1.71141 5.90619 5.91835 5.92777 5.94781 5.95242 6.00120 8.69157 8.69182 22.39857 22.40324 22.48738 22.52180 22.52904 22.56277 22.60239 22.61394 22.61668 22.63083 22.63865 22.64235 31.50087 31.50128 41.56923 41.57101 217.56562 217.56592 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 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.090001 -0.090010 -0.291025 -0.291016 -0.122504 -0.122490 -0.440043 -0.358799 -0.358818 -0.440024 0.238534 0.238545 -0.478089 -0.478104 -0.300919 -0.300914 -0.643424 -0.643431 0.287131 0.228093 0.221226 0.262794 0.221237 0.262782 0.287127 0.228088 0.251518 0.236793 0.251530 0.236797 0.306302 0.306305 0.213436 0.249086 0.229882 0.213438 0.249092 0.229875 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 Cl Cl O O N N C C C C C C C C C C C C -0.090001 -0.090010 -0.291025 -0.291016 -0.122504 -0.122490 0.075181 0.125220 0.125200 0.075191 0.238534 0.238545 0.010222 0.010223 0.005383 0.005391 0.048981 0.048974 0.00000 -1.84208325e-05 -9.65820082e-01 -2.39772059e-04 2.08131821e+02 1.50722460e-03 1.47115421e+02 8.27504119e+00 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