Gaussian 09 GINC-KIMIK2026 CBGUSER 000138688 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.59359999999987 0 1 AuxInfo=1/0/N:13,14,9,10,16,12,6,7,15,17,11,8,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClO1O1NNCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s7;s1s8;s8;s9;s10;s11;s12;s5s15s16;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26237.inp" -scrdir="/scratch/" chk=000138688.chk nprocshared=4 mem=7GB #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 000138688 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 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 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 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 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 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 11 5 5 6 7 8 17 9 18 19 10 20 21 11 12 13 22 23 14 24 25 15 16 26 27 28 29 30 31 32 17 33 17 34 1.7276 1.2548 1.2547 1.4432 1.4642 1.4021 1.42 1.5251 1.0969 1.097 1.5252 1.0962 1.0964 1.4008 1.4 1.5223 1.0972 1.0954 1.5225 1.096 1.097 1.395 1.3948 1.0872 1.0946 1.0946 1.0944 1.0946 1.0947 1.0945 1.3949 1.088 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 2 2 3 4 4 4 9 9 18 4 4 4 10 10 20 4 4 11 6 6 6 13 13 22 7 7 7 14 14 24 1 1 8 8 8 16 9 9 9 27 27 28 10 10 10 30 30 31 11 11 17 12 12 17 5 5 15 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 7 8 8 3 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 8 15 15 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 17 34 34 15 16 16 118.5843 121.4573 119.9555 122.033 118.9787 118.9883 110.7367 109.7774 111.7098 109.7804 107.712 107.0292 110.7295 110.8688 110.0676 107.957 110.5791 106.539 121.6948 119.0741 119.2311 112.8196 109.5436 111.0909 108.7844 108.0194 106.3494 112.8097 110.9014 109.6337 107.6495 109.0498 106.5806 121.1063 118.5252 120.3684 120.3926 120.7861 118.8191 110.9344 110.874 110.3185 108.3343 108.1112 108.1694 110.8988 110.8881 110.3172 108.3375 108.1709 108.1306 120.0013 118.8928 121.1058 120.0067 117.9681 122.025 120.0354 119.9647 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 2 2 3 3 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 12 12 4 4 11 11 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 8 8 8 8 26 26 11 11 33 33 12 12 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 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 16 16 16 16 17 17 17 17 17 17 17 17 9 18 19 9 18 19 10 20 21 10 20 21 11 12 11 12 15 16 15 16 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 1 15 1 15 16 26 16 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 17 33 17 33 17 34 17 34 5 16 5 16 5 15 5 15 63.1397 -58.2379 -176.802 -117.4859 121.1365 2.5725 121.887 2.0807 -115.5399 -57.4972 -177.3034 65.076 -60.0817 119.9947 119.2843 -60.6393 179.936 0.0008 -0.0924 179.9724 178.1417 56.8047 -60.3928 -60.4824 178.1806 60.9831 55.7214 -65.6156 177.187 178.1406 57.2973 -60.1259 -60.3227 178.834 61.4108 55.8658 -64.9776 177.5993 0.1676 -179.9011 -179.9088 0.0224 179.9016 -0.6436 -0.024 179.4309 -60.0132 60.4067 -179.7864 61.7535 -177.8266 -58.0197 176.797 -62.7831 57.0238 -60.4263 59.9833 179.7498 62.2542 -177.3362 -57.5696 177.5109 -62.0795 57.687 179.9201 -0.0508 -0.0129 -179.9838 0.0161 179.8851 -179.4494 0.4196 -179.9304 0.0048 0.0398 179.975 179.9289 -0.0064 0.0654 -179.8699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8794 LenP2D= 28218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00279 0.00442 0.00456 0.00472 0.00710 0.01185 0.01401 0.01631 0.01939 0.02084 0.02112 0.02148 0.02154 0.02159 0.02162 0.02356 0.02844 0.03682 0.03741 0.04381 0.04759 0.04935 0.04939 0.05519 0.05528 0.05548 0.05575 0.05585 0.05668 0.08099 0.08252 0.09588 0.09813 0.09828 0.11910 0.12105 0.12738 0.13042 0.15165 0.15986 0.15998 0.16000 0.16001 0.16023 0.16047 0.16063 0.16121 0.21361 0.21626 0.22009 0.22344 0.22850 0.23424 0.23696 0.24282 0.24985 0.25003 0.25140 0.25566 0.27003 0.29524 0.30062 0.30147 0.30994 0.31083 0.33836 0.33991 0.34025 0.34113 0.34171 0.34190 0.34252 0.34275 0.34280 0.34289 0.34294 0.34312 0.34353 0.34847 0.35090 0.35215 0.35367 0.36460 0.39444 0.40639 0.40741 0.42024 0.43654 0.45512 0.46491 0.47650 0.48276 0.61089 0.75754 0.81508 RFO step: Lambda=-7.13940795D-08. 1 2 3 0.00216303 0.00000297 0.00000000 0.00000268 0.00000090 0.00000090 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 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 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 3.46313 2.45138 2.45061 2.81526 2.80930 2.64579 2.76794 2.93098 2.09250 2.07810 2.92004 2.08857 2.10229 2.71994 2.71836 2.91716 2.09266 2.09309 2.91707 2.08986 2.09038 2.64098 2.64281 2.06501 2.08990 2.09078 2.08722 2.09111 2.09075 2.08666 2.67116 2.06493 2.67113 2.06529 2.00396 2.12233 2.08747 2.16005 2.05936 2.06378 1.96908 1.89008 1.91603 1.91833 1.90212 1.86538 1.97760 1.85969 1.95584 1.89566 1.92014 1.84834 2.16781 2.10396 2.01098 1.94195 1.90042 1.92205 1.91938 1.91277 1.86570 1.94648 1.92152 1.89437 1.91422 1.92618 1.85899 2.12060 2.01357 2.14475 2.14448 2.06874 2.06910 1.94073 1.94219 1.93800 1.88029 1.88016 1.87970 1.94385 1.94465 1.93494 1.88007 1.87858 1.87881 2.07928 2.11831 2.08492 2.07933 2.12117 2.08245 2.08199 2.09541 2.10561 1.20055 -0.92682 -2.95752 -1.54742 2.60840 0.57770 2.40476 0.32116 -1.69288 -1.12200 3.07759 1.06354 -0.83918 2.33562 2.71434 -0.39404 -3.10370 0.01766 0.04004 -3.12179 -3.13497 1.02996 -1.01043 -1.02362 3.14131 1.10092 1.01526 -1.10300 3.13980 -3.13111 1.02301 -1.00551 -1.06825 3.08587 1.05735 0.94747 -1.18159 3.07308 -0.13735 3.10813 2.97263 -0.06508 -3.11958 -0.02334 0.05237 -3.13458 -1.04810 1.04815 -3.14137 1.05905 -3.12788 -1.03421 3.10516 -1.08178 1.01189 -1.06140 1.03835 3.13047 1.07187 -3.11157 -1.01944 3.11468 -1.06875 1.02338 -3.01245 0.08943 0.03113 3.13301 -0.00624 3.11200 -3.10247 0.01577 3.14097 0.01973 0.03832 -3.08292 3.13030 -0.03181 0.01154 3.13261 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00006 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -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 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00025 -0.00009 -0.00011 -0.00008 -0.00010 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00006 -0.00002 0.00002 -0.00010 0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00008 -0.00007 0.00026 0.00002 -0.00001 -0.00002 -0.00005 0.00005 0.00001 0.00002 -0.00010 0.00008 0.00014 -0.00015 0.00001 -0.00021 0.00015 0.00003 -0.00003 0.00009 -0.00004 -0.00010 -0.00008 0.00017 0.00004 -0.00002 -0.00001 0.00001 0.00014 -0.00006 -0.00004 -0.00002 -0.00002 -0.00005 -0.00006 0.00010 -0.00005 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00006 0.00005 0.00000 0.00005 -0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00097 -0.00099 -0.00112 -0.00138 -0.00140 -0.00153 0.00002 0.00030 0.00034 0.00033 0.00062 0.00066 0.00028 -0.00010 -0.00007 -0.00045 -0.00002 -0.00003 -0.00023 -0.00023 -0.00021 -0.00014 -0.00018 -0.00017 -0.00010 -0.00014 -0.00012 -0.00005 -0.00009 0.00091 0.00087 0.00085 0.00067 0.00062 0.00061 0.00067 0.00062 0.00061 -0.00064 -0.00058 -0.00028 -0.00021 0.00052 0.00045 0.00017 0.00011 -0.00001 -0.00002 -0.00003 -0.00015 -0.00016 -0.00017 -0.00015 -0.00016 -0.00017 0.00050 0.00054 0.00053 0.00066 0.00069 0.00069 0.00059 0.00062 0.00062 0.00015 0.00017 0.00008 0.00010 -0.00001 0.00002 0.00006 0.00008 0.00010 0.00010 0.00008 0.00008 -0.00014 -0.00014 -0.00016 -0.00016 -0.00004 -0.00002 -0.00002 -0.00003 -0.00008 0.00003 0.00007 0.00002 0.00008 -0.00002 -0.00006 0.00007 0.00000 -0.00005 -0.00006 0.00005 0.00003 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00013 -0.00005 -0.00012 0.00006 -0.00003 -0.00003 -0.00002 0.00020 -0.00019 -0.00001 0.00002 0.00000 0.00007 0.00000 -0.00004 0.00000 -0.00009 0.00006 -0.00006 -0.00005 0.00010 0.00005 0.00011 -0.00010 -0.00004 -0.00004 0.00003 -0.00010 0.00008 0.00000 -0.00002 0.00004 0.00002 -0.00020 0.00021 0.00000 -0.00009 -0.00002 0.00011 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00006 -0.00006 0.00012 0.00002 -0.00007 0.00005 -0.00001 -0.00002 0.00003 -0.00151 -0.00163 -0.00164 -0.00139 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-0.00018 0.00001 -0.00008 0.00008 0.00021 -0.00015 -0.00002 -0.00021 0.00006 0.00009 -0.00010 0.00004 0.00006 -0.00004 0.00003 0.00007 -0.00001 -0.00006 0.00002 -0.00009 0.00022 -0.00007 -0.00007 0.00002 -0.00001 -0.00025 0.00015 0.00010 -0.00013 0.00001 0.00013 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00001 -0.00011 -0.00001 0.00012 0.00007 -0.00010 0.00002 0.00001 -0.00001 0.00000 -0.00248 -0.00262 -0.00276 -0.00277 -0.00291 -0.00305 0.00077 0.00101 0.00100 0.00099 0.00123 0.00122 -0.00064 -0.00090 -0.00091 -0.00118 -0.00004 0.00000 -0.00029 -0.00025 -0.00111 -0.00109 -0.00117 -0.00084 -0.00082 -0.00090 -0.00078 -0.00076 -0.00083 0.00146 0.00146 0.00138 0.00126 0.00125 0.00118 0.00128 0.00128 0.00120 -0.00027 -0.00030 -0.00002 -0.00005 0.00030 0.00028 0.00006 0.00005 -0.00033 -0.00033 -0.00034 -0.00032 -0.00033 -0.00033 -0.00034 -0.00035 -0.00035 0.00153 0.00156 0.00157 0.00171 0.00173 0.00175 0.00167 0.00169 0.00171 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00012 0.00009 0.00013 0.00009 -0.00011 -0.00007 -0.00008 -0.00004 3.46334 2.45128 2.45048 2.81515 2.80912 2.64577 2.76804 2.93102 2.09257 2.07810 2.92004 2.08862 2.10231 2.71979 2.71838 2.91720 2.09270 2.09308 2.91708 2.08986 2.09041 2.64098 2.64281 2.06501 2.08990 2.09078 2.08724 2.09112 2.09075 2.08668 2.67118 2.06493 2.67116 2.06530 2.00402 2.12222 2.08762 2.16013 2.05932 2.06373 1.96901 1.89033 1.91584 1.91834 1.90204 1.86546 1.97781 1.85954 1.95582 1.89545 1.92020 1.84843 2.16771 2.10400 2.01104 1.94191 1.90045 1.92212 1.91937 1.91271 1.86571 1.94639 1.92174 1.89430 1.91416 1.92619 1.85899 2.12035 2.01371 2.14485 2.14435 2.06874 2.06923 1.94073 1.94219 1.93802 1.88028 1.88015 1.87968 1.94385 1.94470 1.93490 1.88006 1.87857 1.87882 2.07917 2.11830 2.08504 2.07940 2.12108 2.08247 2.08199 2.09540 2.10561 1.19806 -0.92944 -2.96028 -1.55019 2.60550 0.57466 2.40553 0.32217 -1.69188 -1.12101 3.07881 1.06476 -0.83982 2.33471 2.71343 -0.39522 -3.10374 0.01765 0.03975 -3.12204 -3.13608 1.02886 -1.01160 -1.02445 3.14049 1.10003 1.01448 -1.10376 3.13896 -3.12965 1.02447 -1.00413 -1.06700 3.08712 1.05852 0.94876 -1.18032 3.07428 -0.13762 3.10783 2.97261 -0.06512 -3.11929 -0.02305 0.05242 -3.13453 -1.04843 1.04782 3.14148 1.05873 -3.12821 -1.03455 3.10482 -1.08212 1.01154 -1.05987 1.03991 3.13205 1.07357 -3.10983 -1.01770 3.11635 -1.06705 1.02508 -3.01248 0.08939 0.03111 3.13298 -0.00624 3.11197 -3.10246 0.01575 3.14109 0.01982 0.03845 -3.08283 3.13019 -0.03188 0.01146 3.13258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.008765 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184443e-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 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 11 5 5 6 7 8 17 9 18 19 10 20 21 11 12 13 22 23 14 24 25 15 16 26 27 28 29 30 31 32 17 33 17 34 1.8326 1.2972 1.2968 1.4898 1.4866 1.4001 1.4647 1.551 1.1073 1.0997 1.5452 1.1052 1.1125 1.4393 1.4385 1.5437 1.1074 1.1076 1.5436 1.1059 1.1062 1.3975 1.3985 1.0928 1.1059 1.1064 1.1045 1.1066 1.1064 1.1042 1.4135 1.0927 1.4135 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 2 2 3 4 4 4 9 9 18 4 4 4 10 10 20 4 4 11 6 6 6 13 13 22 7 7 7 14 14 24 1 1 8 8 8 16 9 9 9 27 27 28 10 10 10 30 30 31 11 11 17 12 12 17 5 5 15 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 7 8 8 3 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 8 15 15 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 17 34 34 15 16 16 114.8185 121.6007 119.6032 123.7616 117.9924 118.2459 112.8202 108.2937 109.7802 109.912 108.9834 106.8783 113.3083 106.5527 112.0613 108.6135 110.016 105.9021 124.2061 120.5481 115.2209 111.2657 108.8861 110.1254 109.9724 109.5938 106.8965 111.5252 110.0949 108.5393 109.6769 110.3618 106.5125 121.5012 115.3688 122.8849 122.8699 118.5299 118.5507 111.1955 111.2794 111.0391 107.7325 107.725 107.699 111.3741 111.4201 110.8639 107.72 107.6349 107.6477 119.1343 121.3702 119.4568 119.1366 121.5343 119.3158 119.289 120.0582 120.6425 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 2 2 3 3 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 12 12 4 4 11 11 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 8 8 8 8 26 26 11 11 33 33 12 12 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 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 16 16 16 16 17 17 17 17 17 17 17 9 18 19 9 18 19 10 20 21 10 20 21 11 12 11 12 15 16 15 16 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 1 15 1 15 16 26 16 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 17 33 17 33 17 34 17 34 5 16 5 16 5 15 5 68.7862 -53.1027 -169.4532 -88.6606 149.4505 33.1 137.7826 18.4011 -96.9951 -64.2857 176.3327 60.9366 -48.0815 133.821 155.5205 -22.577 -177.8289 1.0116 2.2943 -178.8652 -179.6205 59.0121 -57.8935 -58.6488 179.9838 63.0782 58.17 -63.1974 179.8971 -179.3994 58.6142 -57.6113 -61.2065 176.807 60.5816 54.2862 -67.7003 176.0743 -7.8696 178.0826 170.3193 -3.7286 -178.7389 -1.3373 3.0003 -179.5981 -60.0517 60.0545 180.013 60.6792 -179.2146 -59.2561 177.9125 -61.9813 57.9772 -60.814 59.4929 179.3628 61.4135 -178.2796 -58.4097 178.4583 -61.2348 58.6351 -172.6006 5.1237 1.7838 179.5082 -0.3573 178.3045 -177.7584 0.9034 179.9641 1.1305 2.1955 -176.638 179.3529 -1.8225 0.661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.59359999999987 AuxInfo=1/0/N:13,14,9,10,16,12,6,7,15,17,11,8,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClO1O1NNCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s7;s1s8;s8;s9;s10;s11;s12;s5s15s16;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.251298 0.000000 5.207706 2.195151 0.000000 3.043517 6.320182 6.332661 0.000000 5.123332 1.254750 1.254684 5.622516 0.000000 3.164965 7.270987 7.099963 1.443157 6.503300 0.000000 4.095687 7.046089 7.252913 1.464232 6.468812 2.499745 0.000000 2.729009 4.951246 4.952389 1.402136 4.220664 2.482069 2.481986 0.000000 4.672871 8.044272 8.179133 2.442814 7.447347 1.525125 3.038551 3.522824 0.000000 4.021624 7.083682 7.093278 2.459882 6.436512 3.579251 1.525168 2.993481 4.441241 0.000000 1.727601 4.721603 4.122687 2.447902 3.714651 3.135572 3.569589 1.400831 4.449488 3.667737 0.000000 4.019663 4.120901 4.721491 2.415335 3.713919 3.543917 3.082324 1.400015 4.173481 3.648284 2.416152 0.000000 5.405584 9.183981 9.166612 3.804532 8.536808 2.538547 4.462091 4.807030 1.522290 5.776961 5.498975 5.533995 0.000000 5.490493 8.116263 8.300523 3.823968 7.598487 4.863660 2.538573 4.415461 5.458811 1.522456 5.152476 4.819124 6.773863 0.000000 2.689278 3.570124 2.728503 3.718164 2.438250 4.450732 4.750691 2.425708 5.662454 4.713210 1.394958 2.789796 6.687707 6.100554 0.000000 4.517037 2.726883 3.569541 3.696649 2.437370 4.747097 4.396197 2.425115 5.448108 4.697933 2.789792 1.394753 6.716385 5.821610 2.415960 0.000000 3.992700 2.305957 2.306014 4.202510 1.420045 5.114707 5.085397 2.800620 6.083163 5.150102 2.416073 2.415949 7.222208 6.394408 1.394864 1.394850 0.000000 3.124559 8.067674 7.697601 2.087348 7.212042 1.096856 2.765121 3.202316 2.159012 3.555546 3.607019 4.410843 2.791196 4.755438 4.984657 5.593705 5.829743 0.000000 2.830085 6.946642 6.605670 2.111222 6.114213 1.096975 3.436358 2.587187 2.132449 4.383011 2.874053 3.656374 2.721762 5.774323 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22404 0.97461 1.00929 1.09101 0.91923 1.79976 1.80170 1.78727 0.22683 0.22745 0.22804 0.89315 0.90938 0.73262 0.85064 0.94307 0.60879 1.13266 0.85890 0.98397 0.91864 1.27228 1.05219 1.00029 0.39075 0.36474 0.23779 1.13266 0.85891 0.98379 0.91880 1.25583 1.04738 1.02200 0.38190 0.36195 0.24946 1.15899 0.83127 0.79698 0.72206 0.92651 0.96517 1.23568 0.02178 0.12210 0.41179 1.15951 0.83051 0.89654 0.58138 1.02629 0.98641 0.96224 0.17385 0.29820 0.06239 1.17429 0.81418 0.73551 0.62219 0.89532 0.84653 0.91335 0.14674 0.12534 0.13685 1.17430 0.81418 0.73532 0.62302 0.91133 0.81228 0.92711 0.16930 0.04180 0.15586 1.17435 0.81390 0.76549 0.29232 0.85470 0.80832 0.92886 -0.12842 0.18797 -0.33351 1.17426 0.81421 0.72794 0.58548 0.90026 0.89119 0.88798 0.12377 0.10124 0.14009 1.17425 0.81421 0.72691 0.59365 0.91766 0.86072 0.90362 0.17912 0.04078 0.16373 1.17432 0.81380 0.74104 0.70170 0.93115 0.86010 0.82082 0.10433 0.26048 -0.05072 1.17433 0.81398 0.75218 0.53623 0.93030 0.78532 0.92396 0.05410 0.23734 0.12836 1.17420 0.81435 0.72497 0.67651 0.91158 0.89076 0.92422 0.19704 0.15828 0.21505 1.17421 0.81435 0.72522 0.67556 0.91479 0.88864 0.92290 0.20189 0.15226 0.21510 1.17432 0.81396 0.75206 0.54491 0.92168 0.76596 0.95018 0.12190 0.19775 0.16275 1.17434 0.81401 0.75393 0.55487 0.93561 0.75323 0.94413 0.12418 0.21229 0.13685 1.17425 0.81399 0.76709 0.30774 0.80199 0.87317 0.95866 -0.06491 0.20088 -0.24915 0.52084 0.26206 0.51670 0.25152 0.51846 0.26389 0.52136 0.26773 0.51720 0.27148 0.52128 0.27607 0.51864 0.26162 0.51647 0.26406 0.51623 0.22735 0.51511 0.27078 0.51469 0.27356 0.51465 0.26048 0.51489 0.27387 0.51541 0.27598 0.51433 0.25728 0.50606 0.18644 0.51052 0.20032 -7.4009 0.5764 -1.0672 7.4996 -132.7404 -105.7565 -108.3059 0.9483 2.5095 -0.0427 -17.1395 9.8445 7.2950 0.9483 2.5095 -0.0427 -126.6533 5.3533 -54.2565 21.3135 8.3592 -6.6344 13.3937 4.1636 -14.0895 0.4135 -5513.3285 -1615.0422 -988.4294 15.7941 43.2184 -18.7241 39.0619 5.8507 16.2464 -1045.1453 -1004.1582 -437.6713 29.2620 -0.2081 -2.7764 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 0 239.59359999999987 AuxInfo=1/0/N:13,14,9,10,16,12,6,7,15,17,11,8,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClO1O1NNCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s7;s1s8;s8;s9;s10;s11;s12;s5s15s16;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376717 0.000000 5.255839 2.287847 0.000000 3.214905 6.440685 6.449707 0.000000 5.209741 1.297216 1.296805 5.731650 0.000000 3.227100 7.460493 7.195349 1.489771 6.639161 0.000000 4.602485 7.069328 7.461905 1.486616 6.577463 2.507724 0.000000 2.861233 5.076638 5.071579 1.400091 4.332221 2.523013 2.495328 0.000000 4.480904 7.844471 7.784979 2.533253 7.152331 1.551008 3.137094 3.371422 0.000000 5.037304 7.125138 7.606314 2.532901 6.707145 3.755153 1.545219 3.127119 4.640499 0.000000 1.832611 4.792047 4.168687 2.509521 3.760311 3.154080 3.814859 1.439330 4.135486 4.275198 0.000000 4.147680 4.180351 4.796047 2.465121 3.767550 3.714899 2.908602 1.438494 4.192223 3.312878 2.430108 0.000000 5.141532 9.100781 8.810950 3.890354 8.325731 2.554485 4.527863 4.730031 1.543694 5.987559 5.222700 5.665385 0.000000 6.569800 8.147583 8.903036 3.890498 7.909073 4.962621 2.553607 4.551606 5.591515 1.543646 5.779553 4.472873 6.889990 0.000000 2.739750 3.646903 2.771847 3.787612 2.483791 4.489644 4.961843 2.491817 5.287792 5.272209 1.397548 2.815139 6.356259 6.715445 0.000000 4.636107 2.782745 3.655230 3.758798 2.493480 4.907746 4.295789 2.491748 5.339950 4.512511 2.814462 1.398516 6.736491 5.611716 2.456153 0.000000 4.069816 2.368927 2.371710 4.267097 1.464729 5.211751 5.149192 2.867589 5.793275 5.368008 2.423778 2.424624 7.024204 6.641846 1.413516 1.413499 0.000000 3.698064 8.408925 8.110621 2.116869 7.577394 1.107304 2.698290 3.361050 2.191251 3.766651 3.969770 4.557928 2.790192 4.835177 5.355999 5.812009 6.135952 0.000000 2.425603 7.315306 6.726213 2.130153 6.354441 1.099685 3.437532 2.676249 2.173612 4.516682 2.763693 4.016959 2.768934 5.854415 4.046383 5.000170 4.999932 1.772714 0.000000 5.043358 8.135997 8.431130 2.089914 7.600046 2.474192 1.105223 3.375497 2.982409 2.167816 4.581291 3.962697 4.138530 2.789866 5.835822 5.358635 6.153372 2.261754 3.518829 0.000000 5.341769 6.864650 7.543956 2.165643 6.541006 3.103355 1.112484 2.839935 3.235126 2.191373 4.270049 2.776531 4.702156 2.759395 5.249426 4.114442 5.178954 3.483190 4.052925 1.770004 0.000000 4.502264 7.064842 7.070487 2.772779 6.421836 2.178039 3.521086 3.152789 1.107391 4.994900 3.842105 3.756073 2.185658 6.002796 4.782789 4.722590 5.150196 3.097072 2.517274 3.670583 3.397053 0.000000 5.323649 8.208475 8.418789 2.783658 7.652952 2.194226 2.820070 3.773073 1.107615 4.351353 4.807489 4.346444 2.180957 5.030432 5.954698 5.591628 6.278710 2.552952 3.093406 2.501581 2.696532 1.779356 0.000000 4.930915 6.178559 6.770480 2.789789 5.830580 4.215918 2.187462 2.850873 5.114792 1.105908 3.901832 2.715540 6.548290 2.180713 4.662449 3.707075 4.579941 4.449710 4.821822 3.088215 2.581645 5.254610 4.939905 0.000000 4.691154 7.626711 7.826145 2.757888 7.068367 3.781948 2.167554 3.437248 4.932825 1.106179 4.315949 3.958429 6.126622 2.189692 5.393582 5.102141 5.726730 3.573564 4.408599 2.485766 3.093211 5.416845 4.789170 1.772588 0.000000 5.031832 4.823816 5.757418 2.683416 4.637938 3.956511 2.558186 2.182873 4.218949 2.976956 3.426581 1.092755 5.754798 3.834948 3.907670 2.147268 3.408952 4.698043 4.511914 3.599310 2.078004 3.861956 4.089450 2.489553 3.862680 0.000000 4.709103 8.998005 8.448173 4.209486 8.117584 2.818648 5.131106 4.841502 2.200125 6.521708 5.023342 5.891620 1.105926 7.584984 6.073496 6.824773 6.888523 3.151967 2.579680 4.865627 5.401639 2.546779 3.108316 6.982320 6.563241 6.172760 0.000000 5.487644 9.921039 9.602757 4.207226 9.121049 2.820147 4.668850 5.259988 2.201539 6.031257 5.787806 6.281231 1.106395 6.830645 7.028393 7.450708 7.765720 2.600966 3.133568 4.045862 4.986751 3.112952 2.551063 6.738352 6.040309 6.315416 1.786765 0.000000 6.121675 9.545463 9.383245 4.719065 8.858625 3.520760 5.212556 5.483893 2.197081 6.728798 6.042692 6.237859 1.104511 7.505014 7.077823 7.256307 7.617175 3.807064 3.785755 4.821657 5.180572 2.534616 2.520818 7.278651 6.986895 6.226423 1.785158 1.785241 0.000000 7.101702 7.918989 8.926017 4.218520 7.832602 5.326203 2.828985 4.744711 5.698374 2.202820 6.075300 4.369586 7.063085 1.106565 6.902237 5.439057 6.627621 5.360195 6.262133 3.182325 2.577462 5.970918 5.027589 2.549228 3.116294 3.522514 7.818103 7.116428 7.545141 0.000000 6.945958 9.109203 9.765632 4.205876 8.807684 4.996731 2.819117 5.129885 5.543902 2.203258 6.360624 5.246411 6.680756 1.106379 7.428652 6.485017 7.480353 4.661474 5.957708 2.601810 3.097856 6.125141 4.886477 3.109987 2.559155 4.609400 7.453933 6.463068 7.271365 1.787126 0.000000 7.082904 8.432771 9.214392 4.716493 8.240550 5.855677 3.516591 5.230947 6.612843 2.194597 6.335099 5.094560 7.907085 1.104213 7.172202 6.083700 7.062288 5.690250 6.667637 3.794680 3.786238 7.008944 6.106658 2.521134 2.533180 4.532565 8.553586 7.819378 8.565450 1.784409 1.784405 0.000000 2.847096 3.974788 2.431803 4.682694 2.687627 5.207542 5.934834 3.483888 6.048948 6.206483 2.176488 3.907175 6.953317 7.680624 1.092714 3.439521 2.170527 6.021061 4.579967 6.750339 6.293433 5.556363 6.817019 5.608117 6.203407 4.999754 6.517177 7.614864 7.696304 7.930179 8.374467 8.086570 0.000000 5.727017 2.447134 3.987664 4.642888 2.700702 5.828580 4.941092 3.484890 6.112752 5.061622 3.907182 2.179235 7.539154 5.937895 3.439279 1.092904 2.169141 6.723734 6.008037 6.016694 4.569143 5.441917 6.236690 4.192124 5.774832 2.492588 7.697388 8.278048 7.960268 5.590551 6.872193 6.348976 4.330298 0.000000 0.4994843 0.2386005 0.1975690 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= 203 204 204 204 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8762 LenP2D= 27978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 204 204 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1185.86289682163 -1185.97975672296 -0.116859901330 -1183.93819865898 2.041558063973 -1186.16690163862 -2.228702979637 -1185.45783744334 0.709064195280 -1186.28949806883 -0.831660625490 -1186.27302672539 0.016471343445 -1186.27286897450 0.000157750885 -1186.34274202009 -0.069873045591 -1186.34592480961 -0.003182789523 -1186.34615290082 -0.000228091204 -1186.34623934086 -0.000086440039 -1186.34625563986 -0.000016299000 -1186.34626417305 -0.000008533192 -1186.34623492388 0.000029249170 -1186.34623496719 -0.000000043307 -1186.34623500890 -0.000000041710 -1186.34623506321 -0.000000054314 -1186.34623521327 -0.000000150063 -1186.34623521743 -0.000000004152 -1186.34623521804 -0.000000000615 -1186.34623521808 -0.000000000044 -1186.34623521810 -0.000000000017 -1186.34623522 23 1.182765239893e+03 -5.478882622252e+03 1.763220438222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91173660e+00 2.26783483e-01 -4.19857752e-01 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 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 -0.018324226 -0.004476555 0.035669683 0.019014570 0.009653651 -0.050437585 0.021633665 -0.010938441 0.049729257 0.004793306 0.002301325 0.002169013 -0.004292043 -0.000016065 0.001104896 -0.008745772 -0.005944598 0.004494269 0.007016102 0.002120822 -0.000976343 -0.030397787 0.001635796 -0.006836503 -0.004955030 -0.005509856 -0.007639692 0.001803645 0.008321061 0.003151137 0.028544071 -0.003711199 -0.019157867 0.015902627 0.007086477 -0.006534075 -0.001537299 -0.002126315 0.001054253 -0.002100211 0.001878715 -0.000419456 -0.001007269 -0.005575082 0.016799171 -0.006399824 0.006565482 -0.021059654 -0.019843030 0.000827623 -0.000090225 -0.007185258 -0.001533420 0.008096682 0.005744257 -0.000457261 0.002285071 -0.004448863 -0.005926318 0.000585882 -0.000122331 0.005708679 -0.009330181 0.005822690 0.000151959 -0.004629248 -0.002941948 0.007325524 -0.001705399 0.007542029 -0.002920930 -0.000617848 -0.000597846 -0.004098774 0.005771339 -0.005096138 -0.000015354 -0.001702209 0.003056900 -0.006513930 0.002418327 -0.005005972 -0.000309289 0.005855482 -0.004399912 -0.003242619 -0.004159150 0.000703516 0.003181323 -0.007032627 -0.007909275 0.001457915 -0.000202808 0.000919630 0.005818163 0.002966695 0.005400463 0.000441058 0.001329091 0.007412562 -0.001159568 -0.000949381 0.050437585 0.011249925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.37148836858 -1186.37150252810 -0.000014159524 -1186.37150229302 0.000000235075 -1186.37150256924 -0.000000276214 -1186.37150258520 -0.000000015961 -1186.37150258851 -0.000000003312 -1186.37150258912 -0.000000000606 -1186.37150258942 -0.000000000301 -1186.37150258943 -0.000000000008 -1186.37150258940 0.000000000024 -1186.37150259 10 1.181537495876e+03 -5.422903367197e+03 1.735996499754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 -100.719638 -18.784448 -18.784427 -14.196646 -14.046679 -9.987422 -9.986386 -9.968377 -9.951776 -9.945269 -9.941649 -9.937490 -9.934537 -9.912203 -9.912114 -9.901413 -9.899690 -9.198679 -7.024501 -7.010757 -7.010271 -1.092004 -0.936442 -0.893452 -0.824750 -0.787976 -0.741004 -0.732910 -0.708844 -0.694578 -0.657228 -0.644893 -0.596678 -0.578033 -0.555309 -0.551521 -0.529263 -0.493473 -0.473999 -0.470018 -0.455072 -0.444294 -0.435770 -0.424997 -0.419158 -0.414141 -0.404465 -0.399430 -0.391996 -0.377876 -0.369695 -0.362697 -0.354863 -0.345801 -0.339738 -0.325900 -0.324162 -0.319699 -0.311594 -0.308029 -0.301312 -0.279425 -0.274898 -0.254512 -0.244227 -0.243623 -0.224536 -0.196625 -0.125163 -0.067017 -0.046335 -0.031050 0.056990 0.059541 0.067665 0.071534 0.078435 0.086137 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1.585973 1.759237 5.876770 5.898997 5.938115 8.831874 22.256146 22.485759 22.510942 22.528081 22.560346 22.586994 22.600077 22.621247 22.643623 22.644844 22.690928 22.752169 31.359443 31.550858 41.463376 41.570438 217.737026 137.016827 29.116681 29.117454 22.046944 22.047066 15.956706 15.955579 15.954205 15.958381 15.958114 15.953254 15.954025 15.954152 15.958311 15.957966 15.957656 15.957647 21.398104 20.479116 20.497288 20.497537 2.483309 2.811362 1.790051 1.856391 2.359661 1.727716 1.427141 1.552312 2.035362 1.769065 1.452267 1.790274 1.530239 1.453953 1.424175 1.671169 1.568378 1.997947 1.398040 1.663657 1.357855 1.351302 1.060931 2.018500 1.565126 1.521322 1.231661 1.411918 1.185437 1.232622 1.114208 1.143263 1.459669 1.330789 1.402896 1.227476 1.257818 1.330171 1.105732 1.512261 2.248271 1.413627 2.323012 2.184626 1.963085 2.574297 1.785388 2.433458 1.551161 2.156133 2.460126 1.323087 1.418420 1.140437 1.766692 2.729378 1.015248 1.369626 1.137915 1.402242 1.359984 1.529433 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16.510377 34.877087 57.409156 57.410955 57.413964 57.409092 57.407180 57.397558 57.395041 57.394068 57.376355 57.378389 57.400704 57.383637 80.066611 80.069327 105.851919 105.838472 561.968665 1.181537495876D+03 PT3473S 2017-07-12T12:21:34.000+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 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 0.029301 -0.212209 -0.212673 -0.192331 0.022675 -0.410289 -0.364507 0.636024 -0.346411 -0.374651 -0.357027 -0.336095 -0.686969 -0.684904 -0.405465 -0.403440 0.416309 0.217092 0.231781 0.217652 0.210909 0.211317 0.202649 0.219740 0.219477 0.256417 0.214108 0.211749 0.224871 0.211241 0.208611 0.228383 0.307501 0.289165 0.00000 -9.98742 -9.98639 -9.96838 -9.95178 -9.94527 -9.94165 -9.93749 -9.93454 -9.91220 -9.91211 -9.90141 -9.89969 -9.19868 -7.02450 -7.01076 -7.01027 -1.09200 -0.93644 -0.89345 -0.82475 -0.78798 -0.74100 -0.73291 -0.70884 -0.69458 -0.65723 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0.75944 0.77276 0.82648 0.84012 0.84779 0.85775 0.88564 0.89844 0.90834 0.92240 0.93289 0.94645 0.95270 0.98351 0.99951 1.01356 1.02203 1.03222 1.04441 1.04954 1.07074 1.07530 1.08458 1.10015 1.12213 1.12391 1.16131 1.17585 1.18539 1.22742 1.23142 1.27119 1.31329 1.33203 1.39308 1.40011 1.48477 1.52846 1.58597 1.75924 5.87677 5.89900 5.93811 8.83187 22.25615 22.48576 22.51094 22.52808 22.56035 22.58699 22.60008 22.62125 22.64362 22.64484 22.69093 22.75217 31.35944 31.55086 41.46338 41.57044 217.73703 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 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 -100.71964 -18.78445 -18.78443 -14.19665 -14.04668 -9.98742 -9.98639 -9.96838 -9.95178 -9.94527 -9.94165 -9.93749 -9.93454 -9.91220 -9.91211 -9.90141 -9.89969 -9.19868 -7.02450 -7.01076 -7.01027 -1.09200 -0.93644 -0.89345 -0.82475 -0.78798 -0.74100 -0.73291 -0.70884 -0.69458 -0.65723 -0.64489 -0.59668 -0.57803 -0.55531 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0.29464 -0.70737 -1.20106 1.23263 -1.08470 -0.87371 2.03181 0.24805 0.05628 -2.06029 -2.00550 1.88643 -0.59510 -0.27800 0.04024 0.00820 0.03317 0.02743 -0.01042 -0.07028 0.03270 0.01300 0.19150 -0.02063 -0.00164 -0.02047 -0.01353 0.00451 -0.01075 -0.01719 0.08129 -0.06145 -0.05223 0.02318 -0.01263 -0.00121 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97484 1.00987 1.08963 0.93125 1.80106 1.79973 1.78659 0.22719 0.22783 0.22878 0.90397 0.88180 0.71535 0.90891 0.92086 0.66364 1.13276 0.85884 0.98962 0.92960 1.27338 1.05290 0.96102 0.41040 0.34551 0.27241 1.13276 0.85884 0.98968 0.92975 1.24041 0.99962 1.04730 0.39206 0.31674 0.31834 1.15916 0.83107 0.81001 0.75928 0.92861 0.96425 1.17662 0.02356 0.14085 0.37105 1.15965 0.83048 0.89267 0.64452 1.00120 0.95893 0.95221 0.17760 0.21788 0.14935 1.17435 0.81416 0.73437 0.65075 0.88209 0.83251 0.90995 0.16072 0.13008 0.12548 1.17434 0.81421 0.73396 0.64010 0.89984 0.81840 0.90999 0.18505 0.03748 0.16001 1.17439 0.81401 0.76526 0.31900 0.85083 0.83926 0.87627 -0.10226 0.03457 -0.15462 1.17430 0.81428 0.72636 0.60174 0.90309 0.87988 0.87197 0.14790 0.09432 0.12471 1.17428 0.81425 0.72407 0.61816 0.91457 0.84055 0.90563 0.17838 0.03941 0.16171 1.17444 0.81388 0.73552 0.73492 0.91296 0.85898 0.77078 0.11137 0.18813 -0.00183 1.17432 0.81406 0.74884 0.53734 0.92392 0.85139 0.85643 0.02455 0.23198 0.13987 1.17425 0.81438 0.72369 0.68925 0.89954 0.88447 0.92058 0.18705 0.16168 0.22270 1.17425 0.81438 0.72386 0.68843 0.90571 0.88964 0.90891 0.20060 0.17273 0.20168 1.17436 0.81398 0.75351 0.55640 0.91458 0.82046 0.88887 0.10478 0.18499 0.17470 1.17438 0.81401 0.75325 0.57230 0.92342 0.80817 0.88561 0.14740 0.17619 0.16224 1.17433 0.81404 0.76369 0.35768 0.78082 0.89128 0.92066 -0.06302 0.05793 -0.10453 0.51503 0.26735 0.51223 0.24634 0.51568 0.26085 0.51425 0.28443 0.51279 0.27174 0.51618 0.27503 0.51435 0.25295 0.51192 0.26817 0.51591 0.23181 0.51001 0.27202 0.51002 0.28097 0.51005 0.26446 0.51022 0.28056 0.51040 0.27977 0.51003 0.26027 0.50206 0.18884 0.50663 0.20640 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 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 -0.039141 -0.226434 -0.225495 -0.164476 0.015504 -0.414467 -0.373372 0.583292 -0.338559 -0.371006 -0.299151 -0.302713 -0.677598 -0.680188 -0.386643 -0.416974 0.407134 0.217617 0.241430 0.223476 0.201314 0.215463 0.208789 0.232701 0.219914 0.252280 0.217969 0.209003 0.225493 0.209220 0.209834 0.229703 0.309107 0.286970 0.00000 -3.36183825e+00 6.03590052e-01 -3.54706352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5449 1.5342 -0.9016 8.7283 -130.9088 -105.1479 -111.0235 2.9428 4.8084 -0.3702 -15.2154 10.5455 4.6699 2.9428 4.8084 -0.3702 -140.7208 51.5286 -54.1338 5.9222 32.0575 6.7097 13.9492 17.6657 -18.5298 2.1197 -5432.6899 -1956.6862 -964.2959 203.7070 143.2460 99.6516 195.4570 63.1893 172.9400 -1113.7525 -974.1027 -481.0602 89.2600 12.5490 33.6909 0 -1186.3715026 3.072E-9 1.555E-5 -11.312291,7.8403049,3.471986,2.1878866,3.5749525,-0.2752556 C01 [X(C12H17Cl1N2O2)] -3.3618383 0.6035901 -0.3547064 @ 0.000007063 0.000003880 0.000003607 -0.000011327 0.000004949 0.000000844 -0.000010948 0.000010256 -0.000011005 -0.000026648 -0.000033237 0.000010895 0.000002716 -0.000023528 -0.000028801 0.000002008 -0.000006210 -0.000017584 0.000042352 0.000016850 -0.000025479 -0.000006651 0.000001063 0.000041644 0.000016344 0.000041488 0.000006005 0.000012565 -0.000022481 -0.000009065 0.000035306 -0.000005244 -0.000005777 -0.000000449 0.000008922 -0.000042089 -0.000008849 -0.000009718 0.000022531 -0.000017176 0.000002999 -0.000003147 0.000000656 0.000009300 -0.000021399 -0.000015308 -0.000019021 0.000027601 0.000047377 0.000001811 -0.000010839 -0.000007844 0.000013130 0.000018879 0.000000169 0.000005450 -0.000010163 -0.000014741 -0.000008563 0.000024916 -0.000003032 -0.000011093 0.000005021 0.000001651 -0.000006313 -0.000009062 -0.000014215 0.000008128 0.000003597 -0.000002045 0.000021720 0.000010148 -0.000001701 -0.000005415 0.000018377 0.000005742 -0.000000637 -0.000004881 0.000003076 -0.000002910 0.000003614 -0.000001431 -0.000000832 0.000007008 -0.000008687 -0.000002894 -0.000004171 -0.000006093 -0.000006056 -0.000004987 -0.000001631 0.000005197 0.000008510 0.000011128 0.000005088 0.000005763 -0.000012530 -0.000004464 0.000008276 -0.000016847 0.000008383 -0.000018783 239.59359999999987 AuxInfo=1/0/N:13,14,9,10,16,12,6,7,15,17,11,8,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClO1O1NNCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s7;s1s8;s8;s9;s10;s11;s12;s5s15s16;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000138688 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:13,14,9,10,16,12,6,7,15,17,11,8,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClO1O1NNCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s7;s1s8;s8;s9;s10;s11;s12;s5s15s16;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18123.inp" -scrdir="/scratch/" chk=000138688-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138688 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 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 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 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 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| 0.000186 0.000051 0.078412 0.025094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.464487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.9978379814 212 488 212 68 68 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 34 34 34 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 0 239.59359999999987 AuxInfo=1/0/N:13,14,9,10,16,12,6,7,15,17,11,8,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClO1O1NNCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s7;s1s8;s8;s9;s10;s11;s12;s5s15s16;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376718 0.000000 5.255839 2.287847 0.000000 3.214905 6.440685 6.449706 0.000000 5.209742 1.297217 1.296806 5.731650 0.000000 3.227100 7.460493 7.195348 1.489771 6.639160 0.000000 4.602486 7.069328 7.461905 1.486616 6.577463 2.507724 0.000000 2.861233 5.076638 5.071579 1.400091 4.332220 2.523013 2.495329 0.000000 4.480904 7.844471 7.784978 2.533253 7.152330 1.551007 3.137093 3.371422 0.000000 5.037303 7.125137 7.606313 2.532901 6.707145 3.755152 1.545219 3.127118 4.640498 0.000000 1.832611 4.792047 4.168687 2.509521 3.760311 3.154080 3.814859 1.439330 4.135486 4.275197 0.000000 4.147680 4.180351 4.796047 2.465120 3.767550 3.714898 2.908601 1.438494 4.192222 3.312877 2.430108 0.000000 5.141532 9.100782 8.810949 3.890354 8.325731 2.554484 4.527863 4.730031 1.543694 5.987559 5.222700 5.665385 0.000000 6.569801 8.147583 8.903036 3.890498 7.909073 4.962621 2.553607 4.551606 5.591515 1.543647 5.779553 4.472873 6.889989 0.000000 2.739750 3.646904 2.771847 3.787612 2.483791 4.489644 4.961843 2.491817 5.287791 5.272209 1.397549 2.815140 6.356259 6.715446 0.000000 4.636108 2.782746 3.655230 3.758797 2.493480 4.907745 4.295788 2.491747 5.339950 4.512510 2.814462 1.398515 6.736491 5.611715 2.456154 0.000000 4.069816 2.368928 2.371710 4.267097 1.464730 5.211750 5.149192 2.867588 5.793274 5.368007 2.423778 2.424624 7.024203 6.641846 1.413516 1.413499 0.000000 3.698064 8.408925 8.110621 2.116869 7.577394 1.107304 2.698290 3.361050 2.191251 3.766651 3.969770 4.557928 2.790191 4.835177 5.355999 5.812009 6.135951 0.000000 2.425602 7.315307 6.726213 2.130154 6.354441 1.099685 3.437532 2.676249 2.173612 4.516682 2.763693 4.016959 2.768934 5.854415 4.046383 5.000170 4.999931 1.772714 0.000000 5.043358 8.135997 8.431130 2.089913 7.600045 2.474192 1.105223 3.375498 2.982409 2.167816 4.581291 3.962697 4.138530 2.789866 5.835823 5.358635 6.153372 2.261753 3.518829 0.000000 5.341770 6.864650 7.543956 2.165643 6.541006 3.103355 1.112484 2.839936 3.235126 2.191373 4.270049 2.776531 4.702156 2.759394 5.249427 4.114442 5.178954 3.483191 4.052925 1.770004 0.000000 4.502264 7.064842 7.070487 2.772779 6.421836 2.178038 3.521086 3.152789 1.107391 4.994900 3.842105 3.756073 2.185659 6.002796 4.782789 4.722590 5.150195 3.097071 2.517274 3.670583 3.397053 0.000000 5.323649 8.208475 8.418789 2.783658 7.652952 2.194226 2.820070 3.773073 1.107616 4.351353 4.807490 4.346444 2.180957 5.030431 5.954699 5.591628 6.278709 2.552951 3.093406 2.501581 2.696533 1.779357 0.000000 4.930916 6.178559 6.770480 2.789789 5.830579 4.215919 2.187462 2.850873 5.114792 1.105908 3.901832 2.715539 6.548290 2.180713 4.662450 3.707075 4.579941 4.449711 4.821823 3.088215 2.581645 5.254610 4.939905 0.000000 4.691155 7.626711 7.826145 2.757888 7.068367 3.781949 2.167555 3.437249 4.932825 1.106179 4.315949 3.958429 6.126622 2.189692 5.393583 5.102141 5.726730 3.573565 4.408600 2.485767 3.093212 5.416845 4.789170 1.772588 0.000000 5.031832 4.823816 5.757418 2.683415 4.637938 3.956510 2.558185 2.182872 4.218948 2.976955 3.426580 1.092755 5.754798 3.834948 3.907670 2.147267 3.408952 4.698043 4.511914 3.599310 2.078004 3.861955 4.089451 2.489553 3.862680 0.000000 4.709103 8.998005 8.448173 4.209487 8.117583 2.818648 5.131106 4.841503 2.200125 6.521708 5.023342 5.891621 1.105926 7.584984 6.073497 6.824773 6.888522 3.151967 2.579680 4.865627 5.401639 2.546779 3.108316 6.982321 6.563241 6.172759 0.000000 5.487644 9.921039 9.602757 4.207226 9.121049 2.820148 4.668850 5.259988 2.201539 6.031257 5.787806 6.281231 1.106394 6.830644 7.028393 7.450708 7.765719 2.600966 3.133568 4.045862 4.986751 3.112952 2.551063 6.738352 6.040309 6.315416 1.786766 0.000000 6.121675 9.545463 9.383244 4.719065 8.858625 3.520759 5.212555 5.483893 2.197081 6.728797 6.042692 6.237858 1.104512 7.505014 7.077823 7.256306 7.617174 3.807063 3.785755 4.821657 5.180571 2.534616 2.520818 7.278651 6.986895 6.226423 1.785158 1.785241 0.000000 7.101702 7.918989 8.926017 4.218519 7.832602 5.326202 2.828984 4.744711 5.698373 2.202820 6.075299 4.369585 7.063084 1.106565 6.902237 5.439056 6.627620 5.360195 6.262133 3.182325 2.577461 5.970918 5.027588 2.549227 3.116293 3.522513 7.818102 7.116427 7.545140 0.000000 6.945958 9.109204 9.765633 4.205876 8.807685 4.996731 2.819118 5.129885 5.543902 2.203259 6.360624 5.246411 6.680756 1.106379 7.428652 6.485017 7.480353 4.661474 5.957708 2.601811 3.097856 6.125142 4.886477 3.109988 2.559155 4.609400 7.453933 6.463067 7.271365 1.787126 0.000000 7.082904 8.432771 9.214393 4.716493 8.240550 5.855677 3.516591 5.230947 6.612843 2.194597 6.335099 5.094560 7.907084 1.104214 7.172202 6.083699 7.062288 5.690250 6.667637 3.794680 3.786238 7.008944 6.106658 2.521134 2.533180 4.532565 8.553586 7.819378 8.565450 1.784409 1.784405 0.000000 2.847096 3.974789 2.431803 4.682694 2.687628 5.207541 5.934834 3.483888 6.048948 6.206482 2.176488 3.907175 6.953317 7.680625 1.092714 3.439522 2.170527 6.021061 4.579967 6.750338 6.293434 5.556363 6.817020 5.608118 6.203408 4.999754 6.517177 7.614864 7.696304 7.930179 8.374468 8.086570 0.000000 5.727018 2.447134 3.987664 4.642888 2.700701 5.828579 4.941092 3.484890 6.112751 5.061622 3.907182 2.179235 7.539154 5.937895 3.439279 1.092904 2.169141 6.723733 6.008037 6.016694 4.569144 5.441916 6.236690 4.192124 5.774832 2.492588 7.697388 8.278048 7.960268 5.590551 6.872194 6.348976 4.330299 0.000000 C12H17ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:13,14,9,10,16,12,6,7,15,17,11,8,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClO1O1NNCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s7;s1s8;s8;s9;s10;s11;s12;s5s15s16;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4994843 0.2386005 0.1975690 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= 9870 NPrTT= 49235 LenC2= 8762 LenP2D= 27978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1185.90348234640 -1186.07422098988 -0.170738643475 -1186.30375273448 -0.229531744601 -1186.18546932319 0.118283411291 -1186.26596009243 -0.080490769240 -1186.36429398479 -0.098333892367 -1186.36980300482 -0.005509020028 -1186.37146954487 -0.001666540054 -1186.37155417834 -0.000084633463 -1186.37156119851 -0.000007020175 -1186.37156315897 -0.000001960458 -1186.37149724580 0.000065913169 -1186.37149732698 -0.000000081182 -1186.37149601920 0.000001307788 -1186.37149747249 -0.000001453298 -1186.37149754390 -0.000000071409 -1186.37149754676 -0.000000002857 -1186.37149754696 -0.000000000195 -1186.37149754699 -0.000000000030 -1186.37149754700 -0.000000000009 -1186.37149755 20 1.181537382526e+03 -5.422903132127e+03 1.735996414072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882793. IVT= 156770 IEndB= 156770 NGot= 2818572288 MDV= 2563521188 LenX= 2563521188 LenY= 2563475803 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736063. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 1.55D+03 3.65D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 4.96D+02 7.73D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 2.09D+00 2.03D-01. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 2.12D-03 5.51D-03. 61 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 4.43D-07 7.21D-05. 10 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 3.97D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 9.46D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 481 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.229 3.114 159.065 -9.740 -25.044 122.139 652.901 6.440 310.168 -45.480 -107.439 233.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1739.800S 2017-07-12T12:25:25.000+02:00 -100.71964 -18.78445 -18.78443 -14.19665 -14.04669 -9.98743 -9.98639 -9.96838 -9.95177 -9.94527 -9.94165 -9.93749 -9.93454 -9.91220 -9.91211 -9.90141 -9.89969 -9.19868 -7.02450 -7.01075 -7.01027 -1.09201 -0.93644 -0.89345 -0.82475 -0.78798 -0.74101 -0.73291 -0.70884 -0.69458 -0.65723 -0.64489 -0.59668 -0.57803 -0.55531 -0.55152 -0.52926 -0.49347 -0.47400 -0.47002 -0.45507 -0.44430 -0.43577 -0.42500 -0.41916 -0.41414 -0.40447 -0.39943 -0.39200 -0.37788 -0.36970 -0.36270 -0.35486 -0.34580 -0.33974 -0.32590 -0.32416 -0.31970 -0.31159 -0.30803 -0.30131 -0.27942 -0.27490 -0.25451 -0.24423 -0.24362 -0.22454 -0.19663 -0.12516 -0.06702 -0.04634 -0.03105 0.05699 0.05954 0.06767 0.07153 0.07843 0.08614 0.10250 0.10612 0.10879 0.11815 0.12462 0.12906 0.14152 0.14728 0.14780 0.15635 0.15786 0.16003 0.16591 0.16972 0.17238 0.17720 0.18286 0.19125 0.19384 0.20189 0.20989 0.21181 0.22839 0.23662 0.24362 0.25710 0.26341 0.26648 0.26958 0.27121 0.28293 0.29107 0.29799 0.30399 0.30634 0.32180 0.32991 0.33759 0.34260 0.35006 0.35747 0.36101 0.37103 0.37788 0.38297 0.39128 0.39611 0.40016 0.40968 0.42704 0.43848 0.44722 0.46102 0.47183 0.47757 0.49663 0.51100 0.52481 0.53068 0.53905 0.55519 0.57339 0.58259 0.59925 0.61969 0.62363 0.64540 0.66977 0.68036 0.69424 0.71227 0.73265 0.74590 0.75942 0.77272 0.82646 0.84012 0.84778 0.85775 0.88563 0.89844 0.90833 0.92239 0.93289 0.94642 0.95269 0.98351 0.99952 1.01356 1.02204 1.03223 1.04442 1.04955 1.07074 1.07530 1.08460 1.10017 1.12213 1.12391 1.16131 1.17585 1.18540 1.22743 1.23143 1.27120 1.31334 1.33205 1.39307 1.40010 1.48479 1.52844 1.58595 1.75923 5.87678 5.89900 5.93812 8.83187 22.25614 22.48576 22.51094 22.52808 22.56034 22.58699 22.60008 22.62124 22.64362 22.64484 22.69093 22.75217 31.35944 31.55085 41.46337 41.57044 217.73703 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 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 -0.039164 -0.226444 -0.225503 -0.164624 0.015505 -0.414363 -0.373199 0.583283 -0.338674 -0.371008 -0.299140 -0.302638 -0.677628 -0.680274 -0.386646 -0.416954 0.407153 0.217609 0.241416 0.223466 0.201294 0.215512 0.208810 0.232683 0.219907 0.252268 0.217978 0.209017 0.225496 0.209234 0.209858 0.229712 0.309083 0.286976 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 Cl O O N N C C C C C C C C C C C C -0.039164 -0.226444 -0.225503 -0.164624 0.015505 0.044662 0.051560 0.583283 0.085648 0.081582 -0.299140 -0.050370 -0.025137 -0.031469 -0.077563 -0.129978 0.407153 0.00000 -3.38970070e+00 4.65813873e-01 -2.89653387e-01 2.79229323e+02 3.11365383e+00 1.59064619e+02 -9.74029960e+00 -2.50437482e+01 1.22139424e+02 -11.6892 -4.7539 -0.0018 -0.0015 -0.0010 2.8021 30.2827 37.6976 49.5800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2563 37.6518 49.5702 65.9648 67.8729 73.3012 81.8990 123.6682 162.2195 167.8973 191.1137 220.0843 221.5264 232.4555 253.8950 271.8898 311.3618 323.4626 340.7254 356.7865 428.2425 445.6115 488.3206 509.9598 538.3351 588.0919 616.1412 662.9686 682.3421 723.5272 729.2240 749.5659 749.8520 825.8968 831.7211 865.3226 869.4538 885.0388 901.8081 921.0783 971.3119 978.6188 1022.5099 1044.5418 1050.3632 1082.1690 1099.5259 1106.4926 1114.5798 1132.7663 1164.6849 1182.5364 1212.7430 1242.4955 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