Gaussian 09 GINC-KIMIK2125 CBGUSER 000005680 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.6799999999998 0 1 AuxInfo=1/0/N:10,7,19,17,16,15,20,14,13,8,12,11,18,9,1,6,5,3,4,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37ClSO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s5s7;s2;s7;s9;s11;s6s10;s9;s11;s12;s14s16;s1s12;s15;s18s19;s7;s7;s8;s8;s10;s10;s5;s13;s13;s14;s15;s16;s17;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26942.inp" -scrdir="/scratch/" chk=000005680.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005680 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 18 3 4 5 9 8 27 13 36 37 8 10 21 22 23 24 11 14 13 25 26 12 15 16 18 28 29 17 30 19 31 17 32 33 20 20 34 35 1.7353 1.4537 1.4533 1.7067 1.7575 1.4699 1.0274 1.4578 1.0192 1.0191 1.5256 1.5339 1.0963 1.0972 1.0948 1.095 1.4044 1.3952 1.5302 1.0977 1.097 1.4152 1.4045 1.4045 1.4044 1.0953 1.0957 1.3918 1.0857 1.3952 1.0821 1.3951 1.0866 1.0862 1.3952 1.3918 1.0862 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 8 13 13 36 8 8 8 10 10 21 5 5 5 7 7 23 2 2 11 7 7 7 13 13 25 9 9 12 11 11 16 6 6 6 10 10 28 9 9 17 11 11 19 12 12 17 14 14 16 1 1 12 15 15 20 18 18 19 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 9 5 9 9 8 27 27 36 37 37 10 21 22 21 22 22 7 23 24 23 24 24 11 14 14 13 25 26 25 26 26 12 15 15 16 18 18 10 28 29 28 29 29 17 30 30 19 31 31 17 32 32 16 33 33 12 20 20 20 34 34 19 35 35 119.7898 108.9372 108.3461 108.9106 107.3333 102.07 120.0544 118.5571 116.0275 109.6477 109.3955 106.3204 112.4869 109.1785 109.3225 109.5813 109.0695 107.0529 110.3873 110.5845 108.8247 109.3863 109.3665 108.2508 122.8419 116.4802 120.6778 113.0194 108.899 110.016 109.547 108.4263 106.7412 119.2813 121.4354 119.2833 119.2714 119.2695 121.4591 111.957 108.8286 109.0584 109.7073 109.7408 107.436 120.0423 122.2792 117.6781 120.6746 124.0751 115.2096 120.6793 122.1775 117.1432 120.0479 120.0129 119.9392 123.1047 116.2118 120.6835 120.0427 119.9992 119.956 120.0464 121.0778 118.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 5 5 2 2 2 27 27 27 36 36 36 37 37 37 10 10 10 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 2 2 14 14 2 2 11 11 7 7 7 25 25 25 26 26 26 9 9 15 15 9 9 12 12 11 11 18 18 11 11 16 16 9 9 30 30 11 11 31 31 12 12 32 32 1 1 12 12 15 15 34 34 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 8 27 8 27 8 27 11 14 11 14 11 14 7 23 24 7 23 24 10 28 29 10 28 29 5 23 24 5 23 24 5 23 24 13 25 26 13 25 26 13 25 26 12 15 12 15 17 30 17 30 6 28 29 6 28 29 6 28 29 16 18 16 18 19 31 19 31 17 32 17 32 1 20 1 20 16 33 16 33 20 34 20 34 14 33 14 33 19 35 19 35 18 35 18 35 -54.4375 152.4252 173.2823 20.1449 59.9974 -93.14 -175.0947 4.8735 -44.4155 135.5526 70.036 -109.9958 150.4175 29.2297 -89.5521 -55.7932 -176.9811 64.2372 -60.1365 178.423 61.5034 -176.3699 62.1896 -54.73 -59.3126 62.5852 -179.0164 178.816 -59.2861 59.1123 62.0096 -176.0925 -57.6941 177.5194 -60.4955 56.1681 -60.8382 61.1469 177.8105 56.0528 178.0379 -65.2985 179.9493 -0.0374 -0.0176 179.9957 -179.9434 0.3053 0.0255 -179.7258 179.2328 -59.8341 57.9859 57.6121 178.5451 -63.6348 -58.5218 62.4112 -179.7687 -0.0035 -179.9865 179.9835 0.0005 179.9977 -2.4351 0.011 177.5782 0.0169 179.9864 179.9994 -0.031 179.9159 -0.0237 -0.0666 179.9937 -0.0121 -179.9313 179.7506 -0.1686 0.0005 179.4658 -177.7724 1.693 -0.0092 179.9101 -179.9802 -0.061 -179.9082 0.1855 0.0354 -179.8708 -0.0236 179.8847 -179.4893 0.4191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 13203 NPrTT= 65449 LenC2= 11145 LenP2D= 34612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.36D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00316 0.00362 0.00378 0.00433 0.00766 0.00949 0.00980 0.01682 0.01992 0.01999 0.02020 0.02076 0.02092 0.02096 0.02106 0.02109 0.02163 0.02169 0.02177 0.02181 0.02184 0.02203 0.02477 0.03438 0.03539 0.04445 0.04798 0.04825 0.04920 0.05598 0.05614 0.08295 0.08430 0.08650 0.09227 0.09690 0.10014 0.10669 0.12223 0.12338 0.12575 0.12839 0.13759 0.15121 0.15899 0.15964 0.16000 0.16002 0.16008 0.16017 0.16052 0.16922 0.19061 0.20837 0.21823 0.21890 0.21945 0.22051 0.22096 0.22362 0.22666 0.23616 0.23884 0.24719 0.24955 0.25611 0.27369 0.29039 0.29257 0.29865 0.30160 0.31395 0.33953 0.34001 0.34038 0.34092 0.34214 0.34232 0.34392 0.34429 0.35137 0.35214 0.35256 0.35280 0.35340 0.35761 0.36395 0.37447 0.39212 0.41877 0.42607 0.43513 0.43826 0.44221 0.44480 0.45015 0.45663 0.45860 0.46267 0.46593 0.46705 0.48850 0.56402 0.90961 RFO step: Lambda=-3.15625076D-08. 1 2 0.00065310 0.00000026 0.00000183 0.00000182 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 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 3.45459 3.06865 3.07007 3.46367 3.63787 2.80030 1.95350 2.78812 1.93673 1.93509 2.92284 2.91545 2.09711 2.09778 2.08882 2.10215 2.70837 2.62403 2.91410 2.09913 2.08577 2.75914 2.71208 2.70836 2.71080 2.09423 2.11743 2.69929 2.06977 2.63706 2.06860 2.63610 2.06709 2.06790 2.62860 2.69923 2.06858 2.06614 2.13637 1.83453 1.84325 1.83428 1.92526 1.87500 2.02849 1.89309 2.02906 1.98905 2.00523 1.95747 1.98256 1.87053 1.91201 1.92197 1.91677 1.85524 1.90655 1.86644 1.96590 1.91093 1.92143 1.89128 2.11890 1.99388 2.16990 1.96093 1.90284 1.92365 1.90853 1.90581 1.85926 2.02126 2.17199 2.08993 2.09062 2.04276 2.14980 1.92910 1.88422 1.98929 1.90195 1.89642 1.86011 2.06986 2.08945 2.12384 2.09806 2.08372 2.09948 2.11476 2.06850 2.09991 2.09941 2.08352 2.10025 2.08223 2.05694 2.14402 2.11381 2.09445 2.07480 2.07749 2.10208 2.10354 -0.85200 3.10659 -3.12746 0.83114 1.10526 -1.21933 -3.05189 0.12270 -0.71028 2.46431 1.27997 -1.82862 2.81149 0.74499 -1.33081 -1.21071 3.00598 0.93018 -0.98737 -3.06605 1.15435 3.00262 0.92395 -1.13884 -1.10889 0.92960 3.00705 3.04742 -1.19728 0.88017 1.04159 3.08009 -1.12565 -3.11687 -0.99833 1.03661 -1.01885 1.09969 3.13463 1.01844 3.13698 -1.11127 -3.07000 0.07348 0.03515 -3.10455 3.09160 -0.05850 -0.01589 3.11720 -3.13146 -1.06356 0.95672 1.03644 3.10434 -1.15856 -0.99165 1.07625 3.09654 -0.02792 3.11996 3.11188 -0.02342 -3.11999 0.08808 0.02356 -3.05156 0.00309 -3.13316 3.13798 0.00174 -3.13729 0.00581 0.01083 -3.12926 -0.01174 3.13480 3.13853 0.00188 -0.00541 -3.13032 3.06910 -0.05581 0.01766 -3.12893 -3.12937 0.00722 -3.12813 -0.00001 0.01198 3.14010 -0.01240 -3.14051 3.11270 -0.01541 0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00005 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00008 -0.00003 0.00001 -0.00009 -0.00004 0.00003 0.00001 0.00006 0.00013 0.00002 0.00008 0.00015 0.00012 0.00008 0.00003 0.00004 0.00000 -0.00005 0.00002 -0.00003 -0.00008 0.00017 0.00020 0.00016 0.00019 -0.00021 0.00006 -0.00020 0.00007 -0.00012 -0.00021 -0.00017 -0.00009 -0.00017 -0.00014 -0.00006 -0.00015 -0.00012 -0.00006 -0.00008 -0.00009 -0.00011 0.00013 0.00023 0.00016 0.00027 0.00001 0.00005 0.00004 0.00008 0.00014 0.00001 0.00012 -0.00001 0.00014 0.00006 -0.00014 -0.00021 -0.00010 -0.00002 -0.00021 -0.00012 -0.00005 0.00002 -0.00009 -0.00002 -0.00008 -0.00006 0.00005 0.00008 0.00000 -0.00003 -0.00009 -0.00012 0.00013 -0.00011 0.00005 -0.00072 0.00003 0.00010 -0.00003 -0.00010 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00002 0.00011 -0.00006 -0.00008 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-0.00025 -0.00021 -0.00025 -0.00023 -0.00008 -0.00009 -0.00011 -0.00013 0.00014 0.00025 0.00018 0.00029 0.00001 0.00005 0.00003 0.00006 0.00012 0.00001 0.00010 -0.00001 0.00010 0.00005 -0.00016 -0.00021 -0.00010 -0.00003 -0.00022 -0.00015 -0.00002 0.00003 -0.00006 -0.00001 -0.00004 -0.00004 0.00006 0.00007 -0.00002 -0.00002 -0.00008 -0.00009 3.45473 3.06854 3.07012 3.46295 3.63790 2.80040 1.95347 2.78802 1.93668 1.93505 2.92277 2.91543 2.09710 2.09779 2.08882 2.10211 2.70838 2.62401 2.91411 2.09913 2.08577 2.75908 2.71211 2.70837 2.71080 2.09422 2.11742 2.69932 2.06976 2.63702 2.06860 2.63607 2.06709 2.06789 2.62856 2.69927 2.06858 2.06613 2.13639 1.83463 1.84319 1.83421 1.92519 1.87511 2.02889 1.89352 2.02935 1.98910 2.00530 1.95760 1.98261 1.87050 1.91204 1.92191 1.91682 1.85520 1.90663 1.86644 1.96570 1.91102 1.92139 1.89133 2.11882 1.99395 2.16990 1.96091 1.90284 1.92366 1.90851 1.90587 1.85922 2.02125 2.17198 2.08996 2.09065 2.04272 2.14981 1.92909 1.88419 1.98928 1.90194 1.89647 1.86011 2.06986 2.08942 2.12388 2.09805 2.08369 2.09951 2.11475 2.06845 2.09997 2.09941 2.08350 2.10027 2.08221 2.05692 2.14406 2.11380 2.09452 2.07475 2.07747 2.10212 2.10352 -0.85236 3.10503 -3.12786 0.82953 1.10493 -1.22087 -3.05195 0.12258 -0.71042 2.46411 1.27977 -1.82888 2.81188 0.74523 -1.33053 -1.20893 3.00760 0.93183 -0.98714 -3.06579 1.15463 3.00253 0.92389 -1.13888 -1.10875 0.92985 3.00740 3.04763 -1.19695 0.88060 1.04186 3.08046 -1.12517 -3.11697 -0.99847 1.03643 -1.01900 1.09949 3.13439 1.01822 3.13672 -1.11157 -3.06991 0.07361 0.03532 -3.10435 3.09148 -0.05836 -0.01607 3.11728 -3.13173 -1.06387 0.95644 1.03621 3.10407 -1.15881 -0.99186 1.07600 3.09631 -0.02800 3.11987 3.11177 -0.02355 -3.11986 0.08833 0.02373 -3.05127 0.00310 -3.13311 3.13802 0.00180 -3.13717 0.00582 0.01093 -3.12927 -0.01164 3.13485 3.13837 0.00168 -0.00551 -3.13035 3.06888 -0.05596 0.01764 -3.12890 -3.12943 0.00721 -3.12817 -0.00005 0.01205 3.14017 -0.01242 -3.14053 3.11262 -0.01550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.002462 0.000653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.394069e-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 1 2 2 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 18 3 4 5 9 8 27 13 36 37 8 10 21 22 23 24 11 14 13 25 26 12 15 16 18 28 29 17 30 19 31 17 32 33 20 20 34 35 1.8281 1.6239 1.6246 1.8329 1.9251 1.4819 1.0337 1.4754 1.0249 1.024 1.5467 1.5428 1.1097 1.1101 1.1054 1.1124 1.4332 1.3886 1.5421 1.1108 1.1037 1.4601 1.4352 1.4332 1.4345 1.1082 1.1205 1.4284 1.0953 1.3955 1.0947 1.395 1.0939 1.0943 1.391 1.4284 1.0946 1.0934 -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 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 3 3 3 4 4 5 2 2 8 13 13 36 8 8 8 10 10 21 5 5 5 7 7 23 2 2 11 7 7 7 13 13 25 9 9 12 11 11 16 6 6 6 10 10 28 9 9 17 11 11 19 12 12 17 14 14 16 1 1 12 15 15 20 18 18 19 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 9 5 9 9 8 27 27 36 37 37 10 21 22 21 22 22 7 23 24 23 24 24 11 14 14 13 25 26 25 26 26 12 15 15 16 18 18 10 28 29 28 29 29 17 30 30 19 31 31 17 32 32 16 33 33 12 20 20 20 34 34 19 35 35 122.405 105.1105 105.6106 105.0966 110.3094 107.4294 116.2237 108.4661 116.2566 113.9642 114.891 112.155 113.5921 107.1736 109.5499 110.1209 109.8231 106.2976 109.2373 106.939 112.6376 109.488 110.0899 108.3624 121.4038 114.2407 124.3261 112.3529 109.0248 110.2169 109.3506 109.1947 106.5279 115.8098 124.4461 119.744 119.7835 117.0412 123.1742 110.5294 107.9576 113.978 108.9734 108.657 106.5767 118.5944 119.7169 121.6869 120.2098 119.3883 120.2914 121.1668 118.5162 120.3163 120.2872 119.3769 120.3352 119.3027 117.8538 122.8434 121.1127 120.0033 118.8773 119.0313 120.4401 120.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 5 5 2 2 2 27 27 27 36 36 36 37 37 37 10 10 10 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 2 2 14 14 2 2 11 11 7 7 7 25 25 25 26 26 26 9 9 15 15 9 9 12 12 11 11 18 18 11 11 16 16 9 9 30 30 11 11 31 31 12 12 32 32 1 1 12 12 15 15 34 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 8 27 8 27 8 27 11 14 11 14 11 14 7 23 24 7 23 24 10 28 29 10 28 29 5 23 24 5 23 24 5 23 24 13 25 26 13 25 26 13 25 26 12 15 12 15 17 30 17 30 6 28 29 6 28 29 6 28 29 16 18 16 18 19 31 19 31 17 32 17 32 1 20 1 20 16 33 16 33 20 34 20 34 14 33 14 33 19 35 19 35 18 35 18 -48.8162 177.9947 -179.1902 47.6207 63.3268 -69.8623 -174.8605 7.0302 -40.6963 141.1944 73.337 -104.7723 161.0863 42.6848 -76.2501 -69.3685 172.2301 53.2952 -56.5723 -175.6715 66.1394 172.0376 52.9384 -65.2508 -63.5348 53.2621 172.2911 174.6041 -68.599 50.43 59.679 176.4759 -64.4951 -178.5835 -57.2004 59.3931 -58.3756 63.0075 179.601 58.3525 179.7356 -63.6709 -175.8982 4.2098 2.0141 -177.8778 177.1356 -3.3516 -0.9104 178.6025 -179.4196 -60.9377 54.8162 59.3838 177.8657 -66.3804 -56.8174 61.6645 177.4185 -1.5996 178.7608 178.2977 -1.3419 -178.7624 5.0466 1.3496 -174.8413 0.1768 -179.5168 179.7932 0.0996 -179.7532 0.3327 0.6205 -179.2935 -0.6729 179.6108 179.8242 0.1079 -0.3097 -179.3541 175.8466 -3.1978 1.0119 -179.2745 -179.2999 0.4136 -179.2286 -0.0006 0.6866 179.9147 -0.7104 -179.9378 178.3445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6799999999998 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0.63387 0.94429 0.84713 0.74089 1.22759 0.97501 1.00622 1.14441 0.41230 1.79961 1.79950 1.79977 0.20822 0.20774 0.20809 0.74813 0.74512 0.74468 0.42597 0.30493 0.36619 1.13254 0.85902 0.95954 1.01547 1.17591 1.00402 1.22698 0.41528 0.29599 0.45561 1.13254 0.85904 0.95687 1.02730 1.22642 1.18103 1.00135 0.45644 0.41839 0.29037 1.15921 0.83116 0.80682 0.81594 1.17992 0.94326 0.97366 0.48248 0.22331 0.20094 1.15941 0.83098 0.84683 0.78718 0.92751 0.95212 1.18050 0.16488 0.15402 0.51596 1.17426 0.81419 0.72517 0.61493 0.86001 0.90534 0.91004 0.04020 0.17359 0.18239 1.17429 0.81423 0.73216 0.62551 0.92003 0.95454 0.77159 0.11977 0.20639 0.02360 1.17420 0.81370 0.73835 0.58617 0.86409 0.94141 0.86475 0.02090 0.15395 0.15779 1.17425 0.81425 0.72695 0.59105 0.85605 0.90114 0.92206 0.04036 0.14255 0.16961 1.17424 0.81368 0.75606 0.39924 0.89192 0.92188 0.84188 -0.26438 -0.04838 0.03517 1.17423 0.81372 0.75649 0.36927 0.89466 0.91922 0.84905 -0.25384 -0.08715 0.04460 1.17429 0.81428 0.73255 0.60580 0.83806 0.92373 0.88514 0.07561 0.21298 0.15840 1.17435 0.81398 0.75637 0.53560 0.91434 0.91867 0.79809 0.09715 0.13719 0.13005 1.17431 0.81394 0.75244 0.54115 0.92378 0.89696 0.82231 0.23429 0.05513 0.17724 1.17435 0.81394 0.75484 0.56391 0.91697 0.89879 0.81060 0.20992 0.08082 0.19937 1.17436 0.81409 0.75455 0.52437 0.88774 0.92563 0.81820 0.00103 0.14318 0.18669 1.17433 0.81378 0.74177 0.71124 0.81318 0.95238 0.83506 -0.00859 0.18563 0.18703 1.17437 0.81405 0.75608 0.52428 0.88893 0.92687 0.81074 0.02343 0.16708 0.19307 1.17435 0.81403 0.75420 0.50948 0.91132 0.90632 0.81681 0.14810 0.06736 0.13375 0.51687 0.27028 0.51837 0.28749 0.51534 0.23654 0.52177 0.24386 0.51787 0.29550 0.51211 0.23681 0.48516 0.18696 0.52172 0.26739 0.52472 0.29812 0.51213 0.19003 0.51707 0.21600 0.51538 0.21749 0.51847 0.23396 0.51877 0.23583 0.51536 0.22296 0.51063 0.23958 0.51228 0.22678 0.5798 -2.1629 5.9663 6.3727 -125.9026 -122.8511 -144.9959 2.8105 -16.6523 9.4920 5.3472 8.3988 -13.7460 2.8105 -16.6523 9.4920 -137.2642 -12.5423 23.6947 17.9884 2.9342 87.9511 1.0255 -0.2911 4.8218 13.7024 -8220.6839 -1339.6679 -1199.0661 -7.0981 -699.3410 67.1891 122.8129 -141.7498 47.5967 -1645.9491 -1763.7753 -419.3607 18.0152 -60.9800 38.5365 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 0 295.6799999999998 AuxInfo=1/0/N:10,7,19,17,16,15,20,14,13,8,12,11,18,9,1,6,5,3,4,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37ClSO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s5s7;s2;s7;s9;s11;s6s10;s9;s11;s12;s14s16;s1s12;s15;s18s19;s7;s7;s8;s8;s10;s10;s5;s13;s13;s14;s15;s16;s17;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.066548 0.000000 8.082435 1.623857 0.000000 7.455625 1.624614 2.846725 0.000000 7.592450 1.832897 2.747397 2.747722 0.000000 12.679443 6.775054 6.652998 7.305139 5.350071 0.000000 8.958728 4.150523 4.434489 5.184473 2.469512 3.858804 0.000000 7.787837 2.820594 3.155036 4.107330 1.481853 5.064998 1.546698 0.000000 5.271500 1.925079 2.832890 2.918279 3.029721 8.267427 5.010497 3.512624 0.000000 10.262321 4.564332 4.580820 5.381542 3.037854 2.480040 1.542788 2.585055 5.870065 0.000000 4.163765 2.938587 4.173510 3.385525 3.701592 9.033275 5.652151 4.303968 1.433208 6.651555 0.000000 2.822517 4.262975 5.273681 4.811088 4.965662 10.210523 6.621243 5.285235 2.451136 7.773857 1.460074 0.000000 11.457173 6.067244 6.112423 6.769104 4.451830 1.475412 2.562767 3.954490 7.334827 1.542074 8.015634 9.100207 0.000000 5.456298 2.798051 2.952297 4.035976 3.880399 8.749097 5.461258 3.924469 1.388578 6.337357 2.495336 2.857175 7.813972 0.000000 4.652224 3.282025 4.805621 3.121658 3.765089 8.943347 5.816057 4.690577 2.537849 6.715453 1.435169 2.504146 7.975929 3.820617 0.000000 3.138372 4.716486 5.323568 5.567636 5.524266 10.604309 6.962134 5.556329 2.796587 8.128815 2.502952 1.433205 9.489102 2.448693 3.810001 0.000000 4.529334 4.152856 4.366012 5.262089 5.091389 9.955083 6.462974 4.986274 2.422202 7.505056 2.881338 2.463607 8.921842 1.428402 4.315894 1.394962 0.000000 1.828093 5.405266 6.580602 5.685719 5.936091 11.116243 7.523924 6.329696 3.752383 8.730803 2.468603 1.434491 9.962443 4.290986 2.824595 2.522257 3.791664 0.000000 4.103959 4.673904 6.198560 4.379177 4.988922 9.980598 6.830958 5.839144 3.793662 7.812435 2.454076 2.862522 8.960600 4.949108 1.395474 4.295400 5.143343 2.429710 0.000000 2.766392 5.594118 6.985704 5.541473 5.968722 11.032611 7.632069 6.581736 4.286627 8.766565 2.855737 2.481326 9.917942 5.154597 2.459169 3.801035 4.944886 1.390993 1.428371 0.000000 9.213512 4.951936 5.056894 6.140204 3.408416 4.170262 1.109742 2.153466 5.565181 2.188527 6.227960 7.019392 2.804731 5.798006 6.548370 7.193760 6.652883 7.932739 7.515124 8.165857 0.000000 8.776442 4.525342 5.138705 5.335436 2.713826 4.159280 1.110095 2.184876 5.278957 2.184966 5.651191 6.610462 2.800045 5.923548 5.590853 7.134905 6.845068 7.327953 6.439598 7.270087 1.776304 0.000000 8.235406 2.845623 2.574681 4.300482 2.090970 5.152681 2.180550 1.105356 3.626388 2.781715 4.703343 5.640270 4.220501 3.718825 5.294651 5.682822 4.859310 6.835869 6.540396 7.235203 2.536792 3.096156 0.000000 6.936909 3.217643 3.696517 4.563965 2.168480 5.985949 2.193566 1.112409 3.258372 3.535716 3.869361 4.609857 4.749324 3.560431 4.416027 4.811851 4.367574 5.611011 5.442858 5.980467 2.428178 2.556532 1.798328 0.000000 10.581310 4.602066 4.223947 5.568465 3.400194 2.724985 2.175175 2.805239 5.936049 1.110813 6.912559 8.003763 2.178776 6.197807 7.157126 8.191358 7.396715 9.088956 8.352910 9.259944 2.534561 3.096970 2.544694 3.783065 0.000000 10.213809 4.142836 4.321348 4.667609 2.710359 2.699448 2.185258 2.838127 5.675209 1.103740 6.406140 7.656962 2.171505 6.321469 6.301249 8.148562 7.577421 8.576390 7.409441 8.490730 3.103947 2.548910 3.107498 3.877072 1.774746 0.000000 7.243159 2.372434 3.628609 2.832433 1.033747 5.717592 2.834523 2.149392 3.253570 3.533596 3.510839 4.784217 4.755628 4.327784 3.235401 5.575556 5.399401 5.540370 4.305545 5.369219 3.796803 2.654616 3.005548 2.525886 4.131959 3.123956 0.000000 11.332367 6.320210 6.631544 6.866433 4.585593 2.100766 2.806641 4.253407 7.523240 2.171959 8.019202 9.103088 1.108219 8.150933 7.812167 9.630988 9.215353 9.827012 8.667337 9.649892 3.157688 2.586938 4.764658 4.945362 3.089814 2.505864 4.644811 0.000000 11.622250 6.630925 6.578182 7.517647 5.014787 2.185408 2.757497 4.204801 7.705586 2.176926 8.406139 9.365221 1.120493 8.037080 8.497502 9.634329 9.040276 10.241655 9.460768 10.299864 2.533470 3.078547 4.402749 4.830697 2.545655 3.089912 5.359142 1.786671 0.000000 6.521395 2.839201 2.370146 4.217961 3.944711 8.366958 5.353714 3.851546 2.153046 6.045522 3.473160 3.952249 7.539897 1.095273 4.689937 3.448783 2.209873 5.385736 5.911753 6.217803 5.645138 5.998107 3.345213 3.697195 5.723547 6.076154 4.615350 8.015554 7.740121 0.000000 5.744564 2.825218 4.429351 2.281399 3.259670 8.260149 5.474267 4.447254 2.793910 6.163831 2.190860 3.492508 7.413615 4.177445 1.094658 4.688101 4.959163 3.917422 2.164863 3.450733 6.340763 5.250493 5.052072 4.433812 6.632132 5.605773 2.692243 7.241880 8.051217 4.860573 0.000000 2.656316 5.809712 6.368974 6.636701 6.564586 11.571874 7.862637 6.507716 3.890421 9.091920 3.485906 2.178873 10.412447 3.443522 4.679674 1.093859 2.164002 2.750804 4.924189 4.137754 8.005354 8.006980 6.635336 5.681609 9.153978 9.164740 6.581902 10.539509 10.492785 4.360672 5.634472 0.000000 5.115701 4.979866 4.892823 6.173176 5.906532 10.491062 7.062044 5.623450 3.411265 8.077488 3.975514 3.456139 9.475211 2.184339 5.409994 2.164557 1.094284 4.683130 6.212246 5.920335 7.122903 7.544226 5.339272 5.001793 7.851841 8.242833 6.315609 9.855156 9.502922 2.540621 6.036095 2.499799 0.000000 4.945143 5.268075 6.856928 4.703747 5.437302 10.135664 7.242543 6.409661 4.693147 8.125859 3.448226 3.956878 9.174721 5.930003 2.161780 5.389713 6.214862 3.414123 1.094644 2.179148 7.998496 6.732128 7.183946 6.117810 8.759453 7.629507 4.630524 8.775026 9.750386 6.841357 2.495556 5.999534 7.290781 0.000000 2.878966 6.653796 8.069940 6.509373 6.950698 11.888465 8.520848 7.557131 5.379812 9.675470 3.949083 3.468067 10.756069 6.219974 3.446833 4.682063 5.914053 2.161323 2.195919 1.093354 9.036116 8.071183 8.259766 6.930526 10.225647 9.394401 6.279769 10.412112 11.131940 7.292047 4.350484 4.834581 6.838758 2.512427 0.000000 12.954405 6.802131 6.435890 7.419705 5.558377 1.024874 4.169508 5.204870 8.330239 2.718345 9.231972 10.401418 2.110815 8.684038 9.264676 10.683755 9.915155 11.405870 10.388826 11.419274 4.404631 4.697096 5.071617 6.166175 2.529205 2.998936 6.085512 2.990883 2.580328 8.181926 8.589545 11.656299 10.371413 10.617407 12.327033 0.000000 13.496070 7.747607 7.672581 8.221060 6.267553 1.024008 4.663661 5.971516 9.219530 3.405021 9.927873 11.093137 2.120667 9.724799 9.777272 11.517910 10.906683 11.945032 10.752671 11.810175 4.882648 4.825045 6.116620 6.838179 3.709473 3.626100 6.550083 2.418218 2.587015 9.365327 9.088609 12.469973 11.446489 10.849999 12.625175 1.700149 0.000000 0.5248675 0.1163464 0.1130942 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 65449 LenC2= 10965 LenP2D= 33660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.32D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1659.60886560012 -1659.02353462001 0.585330980106 -1659.94959835009 -0.926063730083 -1660.23107729911 -0.281478949018 -1660.26631946059 -0.035242161477 -1660.29354424070 -0.027224780113 -1660.29568470066 -0.002140459959 -1660.29608668791 -0.000401987250 -1660.29614692713 -0.000060239225 -1660.29614826089 -0.000001333754 -1660.29597511975 0.000173141134 -1660.29597527199 -0.000000152238 -1660.29597553439 -0.000000262395 -1660.29597598176 -0.000000447373 -1660.29597603860 -0.000000056839 -1660.29597604165 -0.000000003048 -1660.29597604187 -0.000000000219 -1660.29597604180 0.000000000068 -1660.29597604186 -0.000000000057 -1660.29597604 19 1.656308936989e+03 -7.580559816364e+03 2.427425442333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28108654e-01 -8.50950649e-01 2.34731931e+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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031365703 0.008782663 0.021518569 0.028103004 -0.058206221 0.095046344 -0.083013261 0.147689943 0.009419726 0.028942085 -0.075872061 -0.155945954 -0.024413084 -0.024835531 0.017603128 -0.008621622 0.002702304 -0.009708685 -0.007342838 0.000964917 -0.005458042 0.001424056 -0.005614263 -0.000965804 0.029765842 0.035971608 0.033474355 -0.002924723 -0.004160497 -0.001072745 -0.012568236 -0.011044554 -0.013849982 0.013768651 0.010377792 0.011435052 0.007603760 0.000040093 0.005028201 -0.016400756 -0.000539712 -0.008214434 0.001333093 -0.032223810 -0.006139618 -0.002050554 0.025578275 0.010279786 0.020908776 -0.002729548 0.010885147 -0.013321936 -0.030471850 -0.021036794 -0.017775328 0.003401930 -0.007259951 0.017910531 -0.000508523 0.008550284 0.000566683 0.000834699 0.007977369 0.001315139 -0.008392260 0.000669653 0.000218745 0.006961750 -0.003508605 0.007327490 -0.000117351 0.009577725 -0.001387624 0.008180771 -0.000039462 0.001331076 0.000138322 -0.004546239 0.001400154 0.005447922 -0.004216503 0.001995366 -0.007356824 -0.001407300 0.005087958 -0.001330078 0.017425759 -0.007809827 0.001088679 -0.005125907 -0.005240082 0.006788712 -0.005687728 0.006306012 -0.004381280 0.001293929 0.000937438 0.004772831 0.002435410 -0.000604116 -0.004750594 -0.002681457 0.005432737 -0.001409883 0.002166546 0.000435574 0.012098219 -0.004559841 -0.010005883 -0.007876590 -0.003361931 0.155945954 0.028028524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1660.37608874353 -1660.37612183522 -0.000033091686 -1660.37612011103 0.000001724187 -1660.37612217106 -0.000002060036 -1660.37612230648 -0.000000135420 -1660.37612232140 -0.000000014911 -1660.37612233025 -0.000000008853 -1660.37612233116 -0.000000000907 -1660.37612233119 -0.000000000030 -1660.37612233121 -0.000000000028 -1660.37612233 10 1.654045914479e+03 -7.433106739554e+03 2.355419137737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -100.722345 -88.309657 -18.769329 -18.768838 -14.037123 -13.965455 -9.990182 -9.970253 -9.963568 -9.959654 -9.945132 -9.944440 -9.941255 -9.940468 -9.939928 -9.939016 -9.932636 -9.916526 -9.908823 -9.885852 -9.201348 -7.900146 -7.027058 -7.013401 -7.013059 -5.919942 -5.918337 -5.917482 -0.983345 -0.887752 -0.842970 -0.840826 -0.804909 -0.791555 -0.773066 -0.732697 -0.713041 -0.710493 -0.681532 -0.652111 -0.623408 -0.596548 -0.590512 -0.565611 -0.550907 -0.526644 -0.500646 -0.490795 -0.479497 -0.468538 -0.452157 -0.440300 -0.432698 -0.429117 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57.407352 57.403059 57.391171 57.399162 57.376943 57.400712 57.392155 57.377720 80.074680 80.073685 105.855082 105.851409 495.422389 561.968532 1.654045914479D+03 PT5055.300S 2017-04-14T01:41:15.000+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 Cl S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.009479 1.135625 -0.540348 -0.549751 -0.616696 -0.519402 -0.400123 -0.342090 -0.315308 -0.338255 0.478681 0.519756 -0.420844 -0.275801 -0.391555 -0.423505 -0.229821 -0.405824 -0.278903 -0.235699 0.212849 0.194136 0.248114 0.234370 0.186635 0.251083 0.327883 0.210885 0.177155 0.297834 0.266931 0.267126 0.247570 0.245395 0.261685 0.249792 0.260940 0.00000 -13.96545 -9.99018 -9.97025 -9.96357 -9.95965 -9.94513 -9.94444 -9.94125 -9.94047 -9.93993 -9.93902 -9.93264 -9.91653 -9.90882 -9.88585 -9.20135 -7.90015 -7.02706 -7.01340 -7.01306 -5.91994 -5.91834 -5.91748 -0.98335 -0.88775 -0.84297 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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 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97479 1.00987 1.09043 0.92608 1.78827 1.80309 1.79606 0.22856 0.22720 0.22808 0.73772 0.92826 0.83537 0.69226 0.96061 0.84651 0.74104 1.22736 0.97804 1.00498 1.13428 0.60798 1.79671 1.79667 1.79703 0.20951 0.20857 0.20893 0.69410 0.70124 0.70094 0.47152 0.33926 0.40310 1.13285 0.85889 0.97976 1.01525 1.16479 0.88457 1.21723 0.46317 0.31633 0.49957 1.13287 0.85889 0.97941 1.01945 1.24221 1.12067 0.89963 0.50022 0.45235 0.31855 1.15964 0.83069 0.84502 0.87104 1.05872 0.90432 0.99672 0.42853 0.18476 0.23351 1.15930 0.83123 0.83110 0.76385 0.94198 0.96560 1.17110 0.20630 0.18660 0.51495 1.17431 0.81421 0.72478 0.62588 0.85249 0.89846 0.89990 0.04700 0.16339 0.17704 1.17434 0.81423 0.73213 0.65012 0.90377 0.94152 0.78124 0.14788 0.19136 0.03540 1.17445 0.81370 0.74069 0.65611 0.79590 0.92911 0.83240 0.02963 0.09978 0.18938 1.17429 0.81426 0.72700 0.60018 0.84783 0.89939 0.91387 0.03877 0.14471 0.16902 1.17435 0.81376 0.75274 0.47771 0.86477 0.90066 0.83860 -0.23291 -0.02608 -0.00074 1.17434 0.81379 0.75372 0.44146 0.86797 0.90146 0.84012 -0.22994 -0.07371 0.02725 1.17436 0.81432 0.73100 0.61403 0.81709 0.92190 0.87501 0.06784 0.20060 0.15381 1.17439 0.81401 0.75640 0.55876 0.90260 0.91209 0.79801 0.10766 0.12302 0.12339 1.17435 0.81399 0.75177 0.56577 0.90797 0.87478 0.83925 0.23299 0.09031 0.18097 1.17439 0.81398 0.75578 0.55725 0.90967 0.88267 0.81719 0.20556 0.09333 0.19487 1.17440 0.81412 0.75515 0.53845 0.86982 0.92058 0.81780 0.01657 0.13948 0.18559 1.17449 0.81379 0.74301 0.72415 0.77864 0.93789 0.81572 0.01660 0.14291 0.17194 1.17441 0.81410 0.75657 0.53720 0.86637 0.91722 0.82051 0.02865 0.15107 0.17572 1.17438 0.81408 0.75442 0.52868 0.89570 0.90196 0.81939 0.14633 0.08952 0.12136 0.51125 0.28467 0.51261 0.29311 0.50888 0.23607 0.51435 0.26447 0.51262 0.30676 0.50918 0.23617 0.49198 0.20547 0.51627 0.28212 0.51439 0.31707 0.50367 0.19005 0.50650 0.19893 0.51053 0.22159 0.51349 0.23974 0.51380 0.24332 0.51062 0.22584 0.50234 0.23558 0.50367 0.22390 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 Cl S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.041043 0.978747 -0.532409 -0.524261 -0.512943 -0.571994 -0.377450 -0.371981 -0.261155 -0.329320 0.437141 0.483533 -0.369962 -0.270330 -0.432155 -0.404697 -0.231968 -0.319136 -0.241823 -0.245798 0.204081 0.194277 0.255046 0.221180 0.180628 0.254659 0.302542 0.201613 0.168546 0.306285 0.294570 0.267879 0.246774 0.242880 0.263534 0.262084 0.272428 0.00000 3.51444814e-01 -8.54461688e-01 2.23695029e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8933 -2.1718 5.6858 6.1516 -125.0149 -124.6410 -145.9557 1.9459 -15.4671 9.9544 6.8556 7.2295 -14.0851 1.9459 -15.4671 9.9544 -193.5812 -15.5053 22.4651 17.2923 0.1282 61.0076 -1.3617 0.3396 5.6390 22.0215 -8906.9656 -1430.6744 -1334.8248 55.7687 -526.9801 90.7076 127.4335 -134.7958 52.7890 -1778.4552 -1945.8865 -449.1773 16.7831 -71.7263 47.7899 0 -1660.3761223 7.071E-9 1.89E-5 5.0969811,5.3749812,-10.4719623,1.4467438,-11.4994465,7.4008404 C01 [X(C14H17Cl1N2O2S1)] 0.3514448 -0.8544617 2.2369503 @ 0.000040716 0.000004362 0.000024181 -0.000062209 0.000035682 0.000026238 0.000027823 -0.000047743 -0.000006590 0.000005581 -0.000005069 -0.000006477 0.000045806 0.000025241 -0.000053389 0.000003071 0.000001254 0.000027319 0.000013247 -0.000004331 -0.000005945 -0.000031065 0.000018816 0.000061349 0.000012821 0.000015918 0.000023746 0.000001093 -0.000008726 0.000003689 0.000013360 -0.000000732 0.000012871 -0.000007541 0.000012517 -0.000002395 -0.000012396 0.000003765 -0.000006072 -0.000003249 0.000005897 -0.000027595 0.000005644 -0.000011366 -0.000004010 -0.000006364 0.000009976 -0.000001418 0.000012876 -0.000011228 0.000011978 -0.000065804 -0.000007997 -0.000054531 -0.000035932 0.000010922 -0.000016242 0.000038905 0.000013459 0.000022204 -0.000000844 -0.000001153 -0.000004184 0.000001807 -0.000003405 0.000006950 -0.000001773 -0.000005192 -0.000000255 -0.000002235 -0.000005829 -0.000013758 -0.000001532 -0.000005404 0.000000185 0.000002879 0.000004190 0.000001717 -0.000009326 -0.000024597 -0.000003960 -0.000003285 0.000000984 -0.000000064 -0.000001927 -0.000006487 0.000000300 -0.000002826 -0.000006102 0.000006123 0.000004260 0.000007006 -0.000007535 0.000001328 -0.000001852 -0.000005307 -0.000003003 0.000001420 -0.000003804 0.000007270 0.000001548 -0.000000066 -0.000006642 0.000002081 -0.000007599 0.000006110 -0.000016153 0.000003995 0.000013354 -0.000001674 -0.000001647 295.6799999999998 AuxInfo=1/0/N:10,7,19,17,16,15,20,14,13,8,12,11,18,9,1,6,5,3,4,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37ClSO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s5s7;s2;s7;s9;s11;s6s10;s9;s11;s12;s14s16;s1s12;s15;s18s19;s7;s7;s8;s8;s10;s10;s5;s13;s13;s14;s15;s16;s17;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000005680 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6799999999998 0 1 AuxInfo=1/0/N:10,7,19,17,16,15,20,14,13,8,12,11,18,9,1,6,5,3,4,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37ClSO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s5s7;s2;s7;s9;s11;s6s10;s9;s11;s12;s14s16;s1s12;s15;s18s19;s7;s7;s8;s8;s10;s10;s5;s13;s13;s14;s15;s16;s17;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28454.inp" -scrdir="/scratch/" chk=000005680-Freq.chk nprocshared=8 mem=31GB #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 000005680 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000245 0.000062 0.081533 0.028185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.042230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1763.2655655467 250 572 250 82 82 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 37 37 37 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 0 295.6799999999998 AuxInfo=1/0/N:10,7,19,17,16,15,20,14,13,8,12,11,18,9,1,6,5,3,4,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37ClSO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s5s7;s2;s7;s9;s11;s6s10;s9;s11;s12;s14s16;s1s12;s15;s18s19;s7;s7;s8;s8;s10;s10;s5;s13;s13;s14;s15;s16;s17;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.066548 0.000000 8.082435 1.623858 0.000000 7.455625 1.624614 2.846725 0.000000 7.592450 1.832897 2.747398 2.747722 0.000000 12.679442 6.775054 6.652997 7.305139 5.350071 0.000000 8.958727 4.150523 4.434489 5.184473 2.469512 3.858804 0.000000 7.787837 2.820594 3.155036 4.107331 1.481853 5.064998 1.546697 0.000000 5.271500 1.925078 2.832890 2.918279 3.029720 8.267427 5.010496 3.512624 0.000000 10.262320 4.564332 4.580820 5.381543 3.037854 2.480040 1.542787 2.585055 5.870064 0.000000 4.163765 2.938587 4.173511 3.385526 3.701592 9.033275 5.652151 4.303968 1.433208 6.651555 0.000000 2.822516 4.262975 5.273681 4.811088 4.965662 10.210523 6.621242 5.285236 2.451136 7.773857 1.460074 0.000000 11.457173 6.067244 6.112423 6.769105 4.451831 1.475411 2.562768 3.954490 7.334827 1.542075 8.015635 9.100208 0.000000 5.456297 2.798051 2.952298 4.035976 3.880398 8.749096 5.461258 3.924469 1.388579 6.337357 2.495335 2.857175 7.813972 0.000000 4.652224 3.282025 4.805622 3.121659 3.765088 8.943347 5.816057 4.690576 2.537849 6.715453 1.435169 2.504145 7.975929 3.820617 0.000000 3.138372 4.716486 5.323568 5.567636 5.524265 10.604308 6.962134 5.556329 2.796587 8.128815 2.502951 1.433205 9.489102 2.448693 3.810001 0.000000 4.529334 4.152855 4.366012 5.262089 5.091389 9.955083 6.462974 4.986274 2.422203 7.505056 2.881338 2.463608 8.921842 1.428402 4.315894 1.394963 0.000000 1.828092 5.405266 6.580602 5.685720 5.936091 11.116243 7.523924 6.329696 3.752383 8.730803 2.468603 1.434491 9.962443 4.290986 2.824595 2.522257 3.791664 0.000000 4.103959 4.673904 6.198560 4.379177 4.988921 9.980598 6.830958 5.839143 3.793662 7.812434 2.454076 2.862522 8.960600 4.949108 1.395474 4.295400 5.143343 2.429711 0.000000 2.766392 5.594118 6.985705 5.541473 5.968721 11.032611 7.632068 6.581736 4.286627 8.766565 2.855737 2.481326 9.917942 5.154597 2.459169 3.801035 4.944887 1.390993 1.428372 0.000000 9.213511 4.951936 5.056893 6.140205 3.408417 4.170262 1.109743 2.153466 5.565181 2.188527 6.227960 7.019393 2.804731 5.798006 6.548370 7.193760 6.652883 7.932740 7.515123 8.165857 0.000000 8.776441 4.525342 5.138705 5.335437 2.713826 4.159280 1.110095 2.184876 5.278957 2.184965 5.651191 6.610463 2.800045 5.923548 5.590853 7.134905 6.845068 7.327953 6.439598 7.270087 1.776304 0.000000 8.235406 2.845623 2.574681 4.300482 2.090971 5.152681 2.180549 1.105357 3.626389 2.781714 4.703343 5.640271 4.220501 3.718825 5.294651 5.682822 4.859310 6.835870 6.540396 7.235203 2.536792 3.096156 0.000000 6.936909 3.217643 3.696517 4.563966 2.168480 5.985949 2.193566 1.112409 3.258373 3.535715 3.869362 4.609858 4.749324 3.560432 4.416027 4.811851 4.367575 5.611011 5.442858 5.980468 2.428178 2.556532 1.798329 0.000000 10.581310 4.602067 4.223947 5.568466 3.400195 2.724984 2.175175 2.805239 5.936049 1.110813 6.912560 8.003763 2.178776 6.197808 7.157126 8.191359 7.396716 9.088956 8.352909 9.259944 2.534561 3.096969 2.544694 3.783065 0.000000 10.213809 4.142836 4.321348 4.667609 2.710359 2.699447 2.185258 2.838127 5.675209 1.103740 6.406140 7.656962 2.171505 6.321469 6.301250 8.148562 7.577421 8.576391 7.409441 8.490730 3.103947 2.548910 3.107498 3.877072 1.774746 0.000000 7.243159 2.372433 3.628609 2.832433 1.033747 5.717592 2.834523 2.149392 3.253569 3.533596 3.510839 4.784217 4.755628 4.327784 3.235400 5.575556 5.399400 5.540370 4.305544 5.369219 3.796804 2.654617 3.005548 2.525886 4.131959 3.123956 0.000000 11.332367 6.320211 6.631544 6.866434 4.585594 2.100766 2.806642 4.253407 7.523240 2.171960 8.019202 9.103089 1.108219 8.150933 7.812167 9.630989 9.215354 9.827013 8.667337 9.649893 3.157689 2.586939 4.764659 4.945362 3.089814 2.505865 4.644812 0.000000 11.622249 6.630925 6.578181 7.517647 5.014787 2.185407 2.757497 4.204801 7.705585 2.176925 8.406139 9.365221 1.120493 8.037080 8.497501 9.634329 9.040275 10.241655 9.460767 10.299864 2.533470 3.078546 4.402749 4.830696 2.545654 3.089912 5.359142 1.786671 0.000000 6.521395 2.839201 2.370145 4.217961 3.944710 8.366957 5.353714 3.851546 2.153047 6.045522 3.473160 3.952249 7.539897 1.095273 4.689937 3.448784 2.209873 5.385737 5.911754 6.217804 5.645137 5.998107 3.345213 3.697196 5.723547 6.076154 4.615350 8.015554 7.740121 0.000000 5.744564 2.825218 4.429351 2.281400 3.259669 8.260148 5.474266 4.447253 2.793910 6.163830 2.190861 3.492508 7.413615 4.177445 1.094659 4.688101 4.959163 3.917423 2.164863 3.450734 6.340762 5.250492 5.052071 4.433812 6.632132 5.605773 2.692242 7.241880 8.051216 4.860573 0.000000 2.656316 5.809712 6.368974 6.636701 6.564586 11.571874 7.862637 6.507716 3.890421 9.091920 3.485906 2.178873 10.412447 3.443522 4.679674 1.093859 2.164002 2.750805 4.924189 4.137754 8.005355 8.006980 6.635336 5.681610 9.153979 9.164740 6.581902 10.539510 10.492785 4.360672 5.634472 0.000000 5.115701 4.979866 4.892823 6.173176 5.906532 10.491062 7.062044 5.623450 3.411265 8.077488 3.975514 3.456140 9.475211 2.184339 5.409994 2.164557 1.094284 4.683130 6.212246 5.920336 7.122902 7.544226 5.339272 5.001793 7.851842 8.242833 6.315609 9.855157 9.502921 2.540621 6.036095 2.499799 0.000000 4.945143 5.268074 6.856928 4.703747 5.437302 10.135663 7.242542 6.409661 4.693147 8.125859 3.448227 3.956879 9.174722 5.930003 2.161780 5.389714 6.214863 3.414123 1.094644 2.179148 7.998496 6.732128 7.183946 6.117810 8.759453 7.629507 4.630524 8.775026 9.750386 6.841358 2.495556 5.999534 7.290781 0.000000 2.878966 6.653795 8.069939 6.509373 6.950697 11.888465 8.520847 7.557131 5.379812 9.675469 3.949082 3.468066 10.756069 6.219974 3.446833 4.682063 5.914053 2.161323 2.195919 1.093353 9.036115 8.071183 8.259766 6.930526 10.225647 9.394401 6.279769 10.412112 11.131939 7.292047 4.350483 4.834581 6.838758 2.512427 0.000000 12.954405 6.802132 6.435889 7.419705 5.558377 1.024874 4.169508 5.204870 8.330239 2.718346 9.231972 10.401418 2.110814 8.684038 9.264676 10.683755 9.915155 11.405870 10.388825 11.419274 4.404631 4.697096 5.071617 6.166174 2.529205 2.998936 6.085512 2.990883 2.580328 8.181925 8.589544 11.656299 10.371413 10.617407 12.327032 0.000000 13.496069 7.747606 7.672580 8.221060 6.267553 1.024008 4.663661 5.971516 9.219529 3.405021 9.927873 11.093137 2.120666 9.724798 9.777272 11.517910 10.906682 11.945032 10.752670 11.810175 4.882648 4.825045 6.116619 6.838179 3.709472 3.626099 6.550083 2.418218 2.587015 9.365326 9.088609 12.469973 11.446488 10.849998 12.625174 1.700149 0.000000 C14H17ClN2O2S 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 0 295.6799999999998 AuxInfo=1/0/N:10,7,19,17,16,15,20,14,13,8,12,11,18,9,1,6,5,3,4,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37ClSO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s5s7;s2;s7;s9;s11;s6s10;s9;s11;s12;s14s16;s1s12;s15;s18s19;s7;s7;s8;s8;s10;s10;s5;s13;s13;s14;s15;s16;s17;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5248675 0.1163465 0.1130942 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= 13203 NPrTT= 65449 LenC2= 10965 LenP2D= 33660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.32D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1659.66565272219 -1658.93361529705 0.732037425137 -1659.94387383571 -1.010258538662 -1660.12493911942 -0.181065283709 -1660.30270856212 -0.177769442700 -1660.36209225962 -0.059383697493 -1660.36818072649 -0.006088466874 -1660.37525361056 -0.007072884067 -1660.37579219817 -0.000538587617 -1660.37585590190 -0.000063703721 -1660.37585998773 -0.000004085835 -1660.37613133575 -0.000271348021 -1660.37613102951 0.000000306238 -1660.37613182848 -0.000000798965 -1660.37613251166 -0.000000683177 -1660.37613256294 -0.000000051288 -1660.37613257010 -0.000000007158 -1660.37613257040 -0.000000000297 -1660.37613257056 -0.000000000163 -1660.37613257058 -0.000000000020 -1660.37613257056 0.000000000020 -1660.37613257 21 1.654046019075e+03 -7.433107206221e+03 2.355419489029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327536. IVT= 210036 IEndB= 210036 NGot= 4160749568 MDV= 3668328533 LenX= 3668328533 LenY= 3668265592 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128580. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.09D+02 1.13D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.48D+02 2.90D+00. 111 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 7.26D-01 1.07D-01. 111 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.33D-04 1.81D-03. 79 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.66D-08 2.00D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.34D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 3.38D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 538 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.768 25.177 193.937 21.538 -33.537 173.848 449.604 76.608 436.558 57.450 -124.490 390.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2242.700S 2017-04-14T01:46:17.000+02:00 -100.72233 -88.30965 -18.76933 -18.76883 -14.03712 -13.96545 -9.99018 -9.97024 -9.96357 -9.95965 -9.94513 -9.94444 -9.94126 -9.94047 -9.93993 -9.93902 -9.93264 -9.91653 -9.90882 -9.88585 -9.20133 -7.90014 -7.02705 -7.01339 -7.01304 -5.91994 -5.91833 -5.91748 -0.98335 -0.88775 -0.84298 -0.84083 -0.80491 -0.79155 -0.77308 -0.73269 -0.71304 -0.71048 -0.68153 -0.65211 -0.62341 -0.59655 -0.59051 -0.56561 -0.55091 -0.52664 -0.50066 -0.49080 -0.47951 -0.46854 -0.45215 -0.44029 -0.43269 -0.42911 -0.41683 -0.41566 -0.40918 -0.40123 -0.39531 -0.39025 -0.38610 -0.37376 -0.36550 -0.35926 -0.34165 -0.33931 -0.33910 -0.32807 -0.31072 -0.30683 -0.29852 -0.28730 -0.28657 -0.27756 -0.26142 -0.25761 -0.24861 -0.24450 -0.24136 -0.22724 -0.22299 -0.16745 -0.11030 -0.08853 -0.07741 -0.05629 -0.03591 -0.01658 -0.00709 0.00775 0.01822 0.05296 0.06654 0.08831 0.09156 0.09728 0.09922 0.10774 0.11537 0.11943 0.12556 0.13341 0.13491 0.13904 0.14840 0.15142 0.15628 0.16255 0.17118 0.18110 0.19050 0.19727 0.19846 0.20324 0.21168 0.22053 0.22296 0.22774 0.23267 0.23606 0.24401 0.24884 0.26866 0.27959 0.28792 0.29614 0.29814 0.30368 0.31125 0.31391 0.32510 0.32848 0.33090 0.33226 0.34384 0.34738 0.35400 0.35653 0.36143 0.36424 0.37337 0.38286 0.38797 0.39072 0.39686 0.40415 0.40838 0.41302 0.42955 0.43990 0.44140 0.44846 0.46064 0.47760 0.48316 0.48936 0.49284 0.50451 0.52816 0.53733 0.54092 0.55610 0.55820 0.57588 0.58799 0.60050 0.60437 0.60619 0.63298 0.64032 0.66290 0.66646 0.68355 0.68370 0.69328 0.70397 0.71895 0.75404 0.75651 0.77904 0.79030 0.80437 0.81808 0.83633 0.84889 0.86107 0.88551 0.89263 0.90833 0.92698 0.94446 0.94754 0.95223 0.96294 0.96539 0.98158 0.98664 1.00234 1.01867 1.02395 1.03221 1.03951 1.06429 1.10908 1.11871 1.13591 1.15585 1.15689 1.17363 1.19221 1.20050 1.20789 1.21181 1.26029 1.28616 1.33513 1.36222 1.42031 1.43143 1.45846 1.46894 1.57716 5.06686 5.09335 5.15262 5.86096 5.89527 5.91957 7.39601 8.82778 22.22581 22.45416 22.48296 22.53078 22.56147 22.57350 22.58733 22.62823 22.63324 22.66347 22.66923 22.68931 22.73971 22.76129 31.43001 31.47333 41.43266 41.45549 191.64110 217.73414 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 Cl S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.041072 0.978881 -0.532426 -0.524326 -0.513023 -0.571990 -0.377383 -0.371900 -0.261133 -0.329366 0.437424 0.483618 -0.369919 -0.270312 -0.432239 -0.404848 -0.232067 -0.319137 -0.241932 -0.245797 0.204052 0.194245 0.255022 0.221165 0.180617 0.254660 0.302538 0.201604 0.168539 0.306303 0.294512 0.267925 0.246802 0.242913 0.263548 0.262080 0.272424 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 Cl S O O N N C C C C C C C C C C C C C C -0.041072 0.978881 -0.532426 -0.524326 -0.210485 -0.037486 0.020914 0.104287 -0.261133 0.105910 0.437424 0.483618 0.000223 0.035991 -0.137727 -0.136923 0.014734 -0.319137 0.000981 0.017751 0.00000 -4.41577439e-01 -1.32981192e+00 -1.97340012e+00 2.74767599e+02 2.51773842e+01 1.93937227e+02 2.15381780e+01 -3.35372211e+01 1.73848026e+02 -9.0712 -4.4264 -0.0017 -0.0017 -0.0005 8.0189 11.3226 16.7278 27.9510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4987 16.0469 27.8402 47.4421 62.9682 69.3661 112.0241 120.5380 140.0712 153.4588 179.7657 184.2498 187.8259 204.2247 233.5822 238.2663 244.7762 262.0680 264.8737 326.6721 341.9459 373.2830 399.1423 428.5864 440.9362 465.6696 468.5229 480.9800 499.4091 511.5827 540.6244 568.0224 578.5415 629.8599 687.1292 716.8166 744.6783 757.7569 780.8419 805.6934 809.3840 817.6967 831.6817 834.8593 880.2346 916.1435 937.4448 944.0033 946.3543 954.8161 987.4784 989.5914 998.4084 1040.5624 1056.9030 1079.9060 1081.9606 1092.1633 1115.7461 1136.2158 1143.1764 1170.7175 1193.8701 1204.5136 1208.3839 1222.8927 1250.0258 1278.9863 1282.7403 1301.0122 1330.1751 1350.9233 1354.7228 1368.5853 1374.9240 1389.6480 1404.5298 1415.4163 1444.2205 1462.1772 1475.3410 1479.5514 1494.6340 1494.7423 1560.5427 1593.2106 1628.1381 1638.3264 2847.0925 2933.9550 2963.7181 2971.0866 3002.2419 3014.3979 3051.3176 3073.9713 3139.2588 3145.5527 3157.2547 3158.6169 3175.7365 3177.9933 3417.6400 3458.8729 3587.6279 6.4172 4.8322 4.4078 6.1221 1.7362 5.8365 2.8464 4.5173 7.3851 4.5050 4.0571 4.1426 4.1766 3.3044 2.2773 3.7170 2.0235 4.7238 5.9308 5.1040 3.4378 10.3133 4.9125 3.4329 11.0122 3.3466 4.5464 4.0512 2.8556 7.3718 7.9740 3.6130 1.2739 4.3888 7.9606 1.9803 1.6619 1.1288 5.6264 1.5527 4.9143 4.4225 2.3465 1.3572 1.8343 1.4132 5.0462 3.8006 1.4163 3.1223 1.4833 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