Gaussian 09 GINC-KIMIK2030 CBGUSER 000205780 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.0398999999998 0 1 AuxInfo=1/0/N:16,11,15,13,14,7,8,9,10,6,12,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s6;s10;s1s7;s2s8;s11s12;s10;s3s4s12;s7;s7;s8;s8;s9;s11;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21480.inp" -scrdir="/scratch/" chk=000205780.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205780 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 13 14 17 32 17 6 7 8 9 11 13 18 19 14 20 21 10 22 12 16 15 23 15 17 24 25 26 27 28 29 30 31 1.7908 1.7909 1.3898 0.9924 1.2149 1.3922 1.4815 1.4815 1.4177 1.4255 1.5294 1.1184 1.1181 1.5293 1.1186 1.118 1.3952 1.0858 1.419 1.4884 1.382 1.0851 1.4113 1.4569 1.1088 1.1066 1.1089 1.1065 1.0968 1.0946 1.1054 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 7 5 5 9 5 5 5 13 13 18 5 5 5 14 14 20 6 6 10 9 9 12 6 6 15 10 10 15 1 1 1 7 7 24 2 2 2 8 8 26 11 11 12 10 10 10 29 29 30 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 32 7 8 8 9 11 11 13 18 19 18 19 19 14 20 21 20 21 21 10 22 22 12 16 16 15 23 23 15 17 17 7 24 25 24 25 25 8 26 27 26 27 27 12 28 28 29 30 31 30 31 31 4 12 12 111.657 121.8336 121.8176 116.3487 120.6593 120.4537 118.887 111.8833 109.7152 109.4767 109.5282 110.6614 105.3696 111.8556 109.6722 109.5036 109.5136 110.6803 105.4125 120.9467 120.3613 118.6887 119.7869 119.7865 120.4266 119.7734 120.8073 119.4163 119.0257 120.9115 120.0627 109.9892 107.3861 107.2778 112.2365 111.3785 108.3673 109.9848 107.3922 107.2762 112.2156 111.3891 108.3783 121.5799 119.8726 118.5475 113.9938 111.258 111.1933 107.862 107.8003 104.1926 117.2856 111.7751 130.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 11 11 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 9 9 16 16 9 9 9 12 12 12 6 6 23 23 10 10 17 17 10 10 15 15 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 4 12 9 11 9 11 13 18 19 13 18 19 14 20 21 14 20 21 10 22 10 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 12 16 12 16 15 17 15 17 29 30 31 29 30 31 12 28 12 28 11 28 11 28 3 4 3 4 0.0394 -179.9509 179.363 -0.6501 -0.5832 179.4037 -83.0632 38.7124 153.8866 96.8857 -141.3387 -26.1644 -83.1019 38.6067 153.8236 96.9491 -141.3422 -26.1254 -179.9193 -0.5862 0.0935 179.4267 -179.89 -0.5238 0.0972 179.4634 -78.4757 41.0115 162.7217 159.6413 -80.8715 40.8387 43.9006 163.3877 -74.902 -78.4543 41.024 162.7412 159.7459 -80.7759 40.9413 43.9508 163.4291 -74.8537 -0.1967 179.8001 -179.5408 0.4559 0.1102 -179.867 -179.8865 0.1363 0.4479 122.6841 -121.6569 -179.5554 -57.3192 58.3397 -0.185 179.833 -179.5601 0.458 0.0817 -179.9361 -179.941 0.0412 -179.5109 0.5005 0.5122 -179.4764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 48605 LenC2= 8613 LenP2D= 27437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.53D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00378 0.00632 0.00918 0.00925 0.00970 0.01335 0.01534 0.01548 0.01722 0.01814 0.01826 0.01887 0.01943 0.01982 0.02045 0.02099 0.02167 0.02764 0.03878 0.04677 0.04983 0.05355 0.05397 0.05416 0.05652 0.05724 0.07236 0.07341 0.09550 0.09677 0.13056 0.13331 0.14786 0.15382 0.15982 0.16000 0.16000 0.16000 0.16001 0.16001 0.16013 0.16052 0.16106 0.20190 0.21902 0.22225 0.22284 0.22405 0.22841 0.23263 0.24535 0.24757 0.25000 0.25002 0.25003 0.25428 0.25882 0.26830 0.29483 0.30062 0.31722 0.31765 0.31790 0.32016 0.32723 0.32828 0.32908 0.32969 0.33001 0.33103 0.33433 0.33978 0.34259 0.34397 0.34868 0.35286 0.35507 0.36329 0.37725 0.40380 0.41121 0.43795 0.45097 0.46945 0.47239 0.48273 0.49223 0.51795 0.90708 RFO step: Lambda=-3.15422797D-07. 1 2 3 0.00133407 0.00000151 0.00000000 0.00000148 0.00000103 0.00000103 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 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 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 3.58035 3.57995 2.67836 1.87891 2.38279 2.64849 2.78207 2.78140 2.70528 2.70791 2.90152 2.09469 2.08294 2.90159 2.09508 2.08306 2.66442 2.06691 2.71223 2.86793 2.64182 2.06515 2.68932 2.78600 2.07697 2.08096 2.07700 2.08093 2.06576 2.08590 2.08596 2.08618 1.87484 2.11369 2.11850 2.05100 2.12034 2.11970 2.04315 1.99919 1.91925 1.89389 1.88575 1.91241 1.84740 1.99993 1.91909 1.89396 1.88468 1.91247 1.84773 2.14842 2.09568 2.03908 2.07179 2.06714 2.14424 2.10116 2.11571 2.06631 2.06884 2.12629 2.08805 1.93302 1.83368 1.83553 1.97127 1.94485 1.93755 1.93347 1.83352 1.83569 1.97167 1.94436 1.93722 2.13298 2.08759 2.06261 1.93131 1.94414 1.94410 1.90296 1.90126 1.83721 2.08645 1.96400 2.23274 0.00043 -3.13988 -3.13684 0.00346 0.00469 -3.13819 -1.38489 0.74241 2.75553 1.75676 -2.39913 -0.38601 -1.38036 0.74594 2.75941 1.76117 -2.39571 -0.38225 -3.13892 0.00189 0.00391 -3.13847 -3.13908 0.00067 0.00128 3.14103 -1.19539 0.85589 3.05096 2.94233 -1.28958 0.90549 0.93734 2.98862 -1.09950 -1.18729 0.86435 3.05889 2.95092 -1.28063 0.91392 0.94610 2.99773 -1.09091 -0.00566 3.14067 3.13669 -0.00015 0.00222 -3.13881 3.13884 -0.00219 -0.00014 2.11978 -2.11789 -3.13678 -1.01685 1.02866 -0.00464 3.14013 3.13874 0.00033 0.00285 3.14131 -3.13930 -0.00084 -3.13560 0.00741 0.00656 -3.13362 0.00008 0.00003 0.00000 -0.00002 -0.00011 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00004 -0.00009 0.00005 -0.00008 0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00005 -0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00012 -0.00009 -0.00004 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00004 -0.00004 -0.00029 -0.00025 0.00008 0.00005 0.00012 0.00003 0.00006 0.00003 0.00003 0.00003 0.00021 -0.00006 0.00002 0.00023 -0.00006 0.00002 0.00004 0.00002 -0.00008 0.00009 0.00001 -0.00001 -0.00006 -0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00014 -0.00001 -0.00007 0.00008 -0.00001 0.00009 -0.00008 0.00002 -0.00018 0.00013 -0.00005 -0.00003 0.00010 -0.00003 -0.00019 0.00011 0.00001 -0.00003 0.00014 0.00007 -0.00001 -0.00006 -0.00007 0.00004 0.00003 0.00004 0.00003 -0.00007 0.00008 -0.00011 0.00003 0.00012 0.00009 0.00007 -0.00015 -0.00006 -0.00006 0.00008 0.00007 0.00006 -0.00016 0.00000 -0.00005 -0.00003 0.00001 0.00002 -0.00010 -0.00004 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0.00010 -0.00003 -0.00024 0.00050 -0.00034 0.00007 0.00017 -0.00018 -0.00005 0.00028 -0.00031 -0.00015 -0.00002 0.00016 0.00011 -0.00012 0.00001 -0.00010 -0.00008 0.00018 -0.00011 0.00019 -0.00007 -0.00009 -0.00022 -0.00014 0.00000 0.00043 -0.00003 -0.00010 -0.00024 0.00000 0.00017 0.00020 -0.00007 0.00005 0.00002 -0.00007 0.00006 0.00019 0.00032 -0.00018 -0.00013 -0.00028 0.00052 -0.00043 -0.00009 0.00197 -0.00209 -0.00051 0.00022 -0.00056 0.00017 0.00077 0.00052 0.00015 0.00082 0.00057 0.00020 -0.00036 -0.00025 -0.00064 -0.00041 -0.00030 -0.00069 -0.00004 -0.00023 -0.00074 -0.00093 -0.00005 0.00002 0.00065 0.00072 -0.00093 -0.00126 -0.00096 -0.00086 -0.00120 -0.00090 -0.00059 -0.00092 -0.00062 -0.00016 -0.00042 -0.00022 -0.00039 -0.00065 -0.00045 -0.00013 -0.00039 -0.00019 0.00022 0.00035 0.00039 0.00053 0.00041 0.00023 0.00027 0.00010 -0.00036 -0.00041 -0.00044 -0.00022 -0.00028 -0.00031 -0.00004 -0.00006 -0.00011 -0.00013 -0.00050 -0.00049 -0.00033 -0.00031 0.00261 -0.00187 0.00243 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-0.00116 -0.00139 -0.00132 -0.00097 -0.00120 -0.00113 -0.00079 -0.00100 -0.00098 -0.00076 -0.00098 -0.00095 -0.00066 -0.00087 -0.00085 0.00015 0.00028 0.00037 0.00050 0.00045 0.00022 0.00032 0.00008 -0.00031 -0.00037 -0.00035 -0.00017 -0.00023 -0.00021 -0.00012 -0.00007 -0.00024 -0.00020 -0.00048 -0.00052 -0.00025 -0.00029 0.00275 -0.00200 0.00252 -0.00224 3.58053 3.57994 2.67837 1.87883 2.38262 2.64839 2.78209 2.78142 2.70526 2.70793 2.90133 2.09459 2.08294 2.90136 2.09508 2.08302 2.66440 2.06700 2.71237 2.86783 2.64186 2.06521 2.68937 2.78628 2.07700 2.08097 2.07701 2.08095 2.06580 2.08600 2.08604 2.08625 1.87494 2.11382 2.11824 2.05113 2.12008 2.11983 2.04327 1.99919 1.91917 1.89399 1.88546 1.91289 1.84717 1.99997 1.91907 1.89388 1.88464 1.91273 1.84755 2.14835 2.09566 2.03918 2.07183 2.06707 2.14428 2.10110 2.11566 2.06642 2.06881 2.12637 2.08801 1.93306 1.83356 1.83546 1.97112 1.94522 1.93747 1.93346 1.83335 1.83575 1.97169 1.94457 1.93710 2.13299 2.08762 2.06256 1.93127 1.94429 1.94435 1.90285 1.90118 1.83702 2.08695 1.96365 2.23258 0.00253 3.14109 -3.13716 0.00410 0.00441 -3.13752 -1.38358 0.74328 2.75613 1.75803 -2.39829 -0.38543 -1.38097 0.74530 2.75850 1.76060 -2.39632 -0.38312 -3.13873 0.00185 0.00319 -3.13942 -3.13930 0.00059 0.00197 -3.14133 -1.19686 0.85419 3.04933 2.94117 -1.29097 0.90417 0.93637 2.98742 -1.10063 -1.18808 0.86334 3.05791 2.95016 -1.28160 0.91296 0.94544 2.99686 -1.09176 -0.00551 3.14096 3.13706 0.00035 0.00267 -3.13859 3.13916 -0.00210 -0.00045 2.11941 -2.11823 -3.13695 -1.01709 1.02846 -0.00476 3.14006 3.13850 0.00013 0.00237 3.14079 -3.13955 -0.00113 -3.13285 0.00540 0.00908 -3.13585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000027 0.006629 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.970695e-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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 13 14 17 32 17 6 7 8 9 11 13 18 19 14 20 21 10 22 12 16 15 23 15 17 24 25 26 27 28 29 30 31 1.8946 1.8944 1.4173 0.9943 1.2609 1.4015 1.4722 1.4719 1.4316 1.433 1.5354 1.1085 1.1022 1.5355 1.1087 1.1023 1.4099 1.0938 1.4353 1.5176 1.398 1.0928 1.4231 1.4743 1.0991 1.1012 1.0991 1.1012 1.0932 1.1038 1.1038 1.104 -DE/DX = 0.0001|-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 = 0.0001|-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 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 17 6 6 7 5 5 9 5 5 5 13 13 18 5 5 5 14 14 20 6 6 10 9 9 12 6 6 15 10 10 15 1 1 1 7 7 24 2 2 2 8 8 26 11 11 12 10 10 10 29 29 30 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 32 7 8 8 9 11 11 13 18 19 18 19 19 14 20 21 20 21 21 10 22 22 12 16 16 15 23 23 15 17 17 7 24 25 24 25 25 8 26 27 26 27 27 12 28 28 29 30 31 30 31 31 4 12 12 107.4203 121.1054 121.381 117.5136 121.4863 121.4497 117.0639 114.5451 109.9647 108.5117 108.0455 109.573 105.8485 114.5873 109.956 108.5157 107.9843 109.5767 105.8672 123.0956 120.0739 116.8305 118.7049 118.4383 122.8561 120.3876 121.2213 118.3909 118.536 121.8277 119.6362 110.7542 105.0624 105.1684 112.9452 111.4319 111.0137 110.7799 105.0528 105.1773 112.9684 111.4039 110.9944 122.2108 119.61 118.1789 110.6556 111.3911 111.3888 109.0316 108.9344 105.2644 119.5447 112.5288 127.9265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 32 32 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 11 11 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 9 9 16 16 9 9 9 12 12 12 6 6 23 23 10 10 17 17 10 10 15 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 4 12 9 11 9 11 13 18 19 13 18 19 14 20 21 14 20 21 10 22 10 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 12 16 12 16 15 17 15 17 29 30 31 29 30 31 12 28 12 28 11 28 11 28 3 4 3 0.0245 180.0979 -179.7276 0.1984 0.2688 -179.8052 -79.3485 42.5367 157.88 100.655 -137.4598 -22.1165 -79.089 42.7393 158.1025 100.9075 -137.2642 -21.901 -179.8468 0.1081 0.2241 -179.821 -179.8561 0.0385 0.0731 -180.0324 -68.4906 49.0391 174.8073 168.5828 -73.8875 51.8807 53.7055 171.2352 -62.9966 -68.0266 49.5234 175.2615 169.0755 -73.3745 52.3636 54.2074 171.7574 -62.5045 -0.3246 179.9474 179.7192 -0.0088 0.127 -179.8407 179.8423 -0.1254 -0.0082 121.4546 -121.346 -179.7242 -58.2614 58.938 -0.2658 179.9162 179.8367 0.0187 0.1631 179.9836 -179.8684 -0.048 -179.6566 0.4244 0.3761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:16,11,15,13,14,7,8,9,10,6,12,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s6;s10;s1s7;s2s8;s11s12;s10;s3s4s12;s7;s7;s8;s8;s9;s11;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.963444 0.000000 8.705639 8.982958 0.000000 9.180585 8.997370 2.226126 0.000000 3.324729 3.323999 6.314481 6.547351 0.000000 4.376161 4.375656 4.961604 5.171267 1.392224 0.000000 2.723674 3.487387 6.956516 7.577940 1.481499 2.511764 0.000000 3.487416 2.723668 7.418827 7.278274 1.481522 2.511589 2.517551 0.000000 5.348755 4.912101 4.788922 4.385245 2.441569 1.417731 3.812032 2.896549 0.000000 6.530799 6.177474 3.686220 2.996923 3.718434 2.447600 4.959340 4.291546 1.395164 0.000000 4.913012 5.351759 4.061115 4.856141 2.445859 1.425526 2.896352 3.817663 2.448411 2.824301 0.000000 6.895597 6.895185 2.357195 2.432658 4.221422 2.829197 5.158402 5.158821 2.434558 1.419013 2.438175 0.000000 1.790809 4.801449 7.269150 8.029850 2.494540 3.281548 1.529357 3.401081 4.536384 5.574757 3.420448 5.652138 0.000000 4.801476 1.790901 7.904342 7.615760 2.494140 3.281208 3.401262 1.529342 3.421790 4.708108 4.542133 5.652411 4.623784 0.000000 6.164880 6.513707 2.680371 3.652018 3.700886 2.428708 4.278348 4.940270 2.796981 2.439042 1.382002 1.411343 4.697683 5.555812 0.000000 7.667306 7.041602 4.300869 2.778929 4.936098 3.806361 6.288034 5.180662 2.494956 1.488364 4.312660 2.523492 6.905438 5.420280 3.808315 0.000000 8.269282 8.273007 1.389840 1.214867 5.678174 4.285964 6.576735 6.585124 3.773310 2.502010 3.761986 1.456863 7.001598 7.012343 2.484828 2.921375 0.000000 3.687373 3.890812 6.526711 7.392730 2.136257 2.699702 1.118411 3.374299 4.079960 5.032906 2.603124 4.976147 2.175612 3.972815 3.915945 6.443670 6.318126 0.000000 2.796611 2.759601 7.973816 8.511352 2.132977 3.383835 1.118100 2.582823 4.548342 5.791584 3.925815 6.116623 2.189930 3.173903 5.299569 7.035506 7.548478 1.778725 0.000000 3.891491 3.687718 7.295257 6.892742 2.135843 2.698211 3.374024 1.118562 2.604413 3.924274 4.085662 4.975416 3.972495 2.175522 5.011793 4.594712 6.330868 4.234883 3.613171 0.000000 2.759584 2.797223 8.323258 8.284338 2.133245 3.383711 2.583126 1.117972 3.925419 5.313062 4.552754 6.116848 3.173835 2.190061 5.773403 6.210517 7.554765 3.613372 2.345352 1.779252 0.000000 5.408425 4.623046 5.762758 5.064419 2.689188 2.178334 4.167805 2.539211 1.085817 2.140078 3.438674 3.411958 4.928432 2.927034 3.882729 2.677373 4.639530 4.633400 4.705907 1.977433 3.569419 0.000000 4.629686 5.417455 4.661698 5.774124 2.700248 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74381 1.22407 0.97364 1.01220 1.08118 0.92041 1.79292 1.80277 1.79300 0.22813 0.22734 0.22807 0.79858 0.92298 0.80002 0.74906 0.96817 0.74307 0.74381 1.22407 0.97365 1.01219 1.08120 0.92044 1.79221 1.80269 1.79379 0.22817 0.22734 0.22802 0.78967 0.92197 0.80991 0.73295 0.96686 0.76053 1.13228 0.85947 0.94552 0.88167 1.06401 1.21385 1.19248 0.29187 0.45518 0.42867 1.13242 0.85925 0.96813 0.84297 1.18288 1.10526 1.13048 0.31142 0.36197 0.35033 1.15910 0.83116 0.80738 0.73140 0.94280 1.10192 1.04548 0.02117 0.30421 0.20674 1.17441 0.81402 0.77154 0.28800 0.83735 0.85129 0.88590 -0.10165 0.03536 -0.07375 1.17432 0.81424 0.73112 0.63730 0.91180 0.85053 0.86930 0.22224 0.06209 0.15574 1.17432 0.81424 0.73103 0.63772 0.92594 0.84171 0.86409 0.24082 0.05141 0.14989 1.17425 0.81396 0.74249 0.54176 0.92157 0.86733 0.87737 0.17295 0.26576 0.24368 1.17441 0.81375 0.76121 0.39566 0.93262 0.80587 0.84266 -0.09632 0.02061 -0.04838 1.17425 0.81406 0.74324 0.53039 0.93238 0.85938 0.87160 0.06876 0.21801 0.17635 1.17420 0.81392 0.74408 0.44851 0.88266 0.88242 0.89789 -0.01425 0.08173 0.00041 1.17437 0.81413 0.73274 0.75911 0.86163 0.92283 0.84769 0.17932 0.13371 0.16396 1.17436 0.81414 0.73267 0.75951 0.85350 0.92113 0.85758 0.16910 0.13389 0.17322 1.17439 0.81391 0.75363 0.57446 0.93929 0.81659 0.85857 0.04507 0.19360 0.18231 1.17414 0.81427 0.72385 0.72896 0.93528 0.91431 0.90433 0.19426 0.22104 0.20583 1.17454 0.81376 0.80498 0.19834 0.94311 0.76738 0.77603 0.15245 0.14151 0.12807 0.50883 0.25837 0.50235 0.21488 0.50884 0.25742 0.50246 0.21339 0.52170 0.23924 0.52158 0.24612 0.50609 0.20312 0.50882 0.22470 0.50617 0.20195 0.50885 0.22465 0.51044 0.21108 0.51715 0.26720 0.50406 0.24538 0.50428 0.24594 0.47269 0.14951 1.7806 -0.4120 -0.5185 1.8997 -128.9396 -113.6493 -110.6763 3.4551 4.3352 10.6619 -11.1845 4.1058 7.0788 3.4551 4.3352 10.6619 -262.0285 5.3660 -12.4450 -86.5629 -29.9034 -44.3257 -62.3238 1.2960 -5.3435 24.8376 -6689.8379 -1711.8139 -687.1864 199.6217 250.6304 -15.7405 -39.8702 20.3507 -72.2449 -1445.9216 -1151.6843 -384.6435 65.0244 7.0520 1.2660 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 0 261.0398999999998 AuxInfo=1/0/N:16,11,15,13,14,7,8,9,10,6,12,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s6;s10;s1s7;s2s8;s11s12;s10;s3s4s12;s7;s7;s8;s8;s9;s11;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.414623 0.000000 8.612424 8.884831 0.000000 9.083825 8.869050 2.315428 0.000000 3.337013 3.332659 6.406940 6.627197 0.000000 4.310597 4.301819 5.044973 5.244246 1.401520 0.000000 2.829998 3.552749 7.026147 7.646774 1.472207 2.502707 0.000000 3.552068 2.830272 7.495850 7.330436 1.471854 2.505784 2.517094 0.000000 5.284573 4.826574 4.847804 4.416549 2.471740 1.431572 3.824107 2.915882 0.000000 6.452863 6.070165 3.753690 3.014621 3.775225 2.498329 5.001035 4.325049 1.409949 0.000000 4.835631 5.272901 4.117648 4.917645 2.472518 1.432966 2.909986 3.827043 2.443254 2.855014 0.000000 6.802540 6.783646 2.404899 2.459400 4.283110 2.881616 5.203982 5.198363 2.447815 1.435251 2.469949 0.000000 1.894642 4.968234 7.287973 8.090712 2.530402 3.286813 1.535419 3.480354 4.582635 5.633697 3.390711 5.681298 0.000000 4.966454 1.894428 7.976442 7.618583 2.530734 3.288964 3.483237 1.535453 3.393730 4.687950 4.585413 5.669845 4.751705 0.000000 6.067326 6.407770 2.722028 3.701385 3.743309 2.456516 4.307956 4.962131 2.792328 2.456978 1.397990 1.423129 4.683416 5.590871 0.000000 7.578300 6.899176 4.441914 2.847150 4.984415 3.861834 6.329179 5.190822 2.515788 1.517642 4.371511 2.593581 6.985050 5.338269 3.874374 0.000000 8.170980 8.160784 1.417325 1.260919 5.756856 4.355345 6.634867 6.646523 3.814219 2.542687 3.803560 1.474287 7.034553 7.047568 2.504757 3.036192 0.000000 3.796537 3.804333 6.633586 7.491541 2.123786 2.704115 1.108461 3.346287 4.090634 5.087187 2.658996 5.049627 2.154213 4.018288 3.987828 6.499165 6.404770 0.000000 2.945383 2.928548 8.050520 8.577391 2.100659 3.367430 1.102245 2.555191 4.551447 5.825396 3.943076 6.161836 2.169423 3.279754 5.333715 7.058268 7.609218 1.763792 0.000000 3.804829 3.797194 7.398245 6.980495 2.123526 2.709746 3.345483 1.108670 2.670200 3.998231 4.097064 5.042491 4.013435 2.153593 5.045162 4.653226 6.425844 4.203445 3.546041 0.000000 2.924010 2.950342 8.398345 8.344664 2.100451 3.369909 2.554382 1.102309 3.949467 5.353846 4.552682 6.158884 3.276044 2.169548 5.791431 6.232888 7.618866 3.545675 2.251052 1.764227 0.000000 5.384904 4.560290 5.823420 5.079745 2.723058 2.194314 4.190660 2.567584 1.093763 2.139248 3.444622 3.423181 5.014958 2.857433 3.885782 2.650696 4.678123 4.639977 4.712816 2.077612 3.610738 0.000000 4.585378 5.390646 4.695749 5.833674 2.743125 2.207060 2.582378 4.210514 3.450783 3.947232 1.092829 3.442577 2.873749 5.033665 2.145114 5.464116 4.649840 2.083415 3.623230 4.660643 4.732016 4.375914 0.000000 2.424859 5.699587 6.481454 7.362627 2.770151 3.059380 2.209362 3.884227 4.281140 5.132315 2.896223 5.025731 1.099083 5.223525 4.015776 6.504501 6.293271 2.620416 3.102311 4.195120 3.902254 4.864202 2.438802 0.000000 2.427783 5.462293 7.898970 8.917819 3.475272 4.227457 2.192205 4.414467 5.586017 6.589472 4.112646 6.500201 1.101197 5.566120 5.365774 7.987962 7.800615 2.455896 2.546584 5.045308 4.093462 6.059578 3.357777 1.813457 0.000000 5.701892 2.424542 7.282487 6.811772 2.774284 3.064092 3.893182 2.209692 2.895522 4.012799 4.289296 5.011963 5.228670 1.099103 5.090004 4.584003 6.307731 4.208075 3.911828 2.616501 3.103097 2.416896 4.887183 5.540935 6.068828 0.000000 5.455152 2.427709 8.848173 8.278853 3.475410 4.233125 4.414256 2.191872 4.123804 5.368789 5.591878 6.491845 5.562274 1.101181 6.547925 5.779842 7.825777 5.047562 4.092510 2.457522 2.543088 3.354277 6.079389 6.060154 6.383853 1.813251 0.000000 6.682393 7.235058 2.302622 3.947841 4.627443 3.445612 4.943403 5.936437 3.885435 3.440764 2.158595 2.165542 5.162476 6.579152 1.093155 4.753486 2.687231 4.462515 5.986002 6.075978 6.700508 4.978784 2.457760 4.426887 5.676330 6.086502 7.569746 0.000000 7.428462 6.506601 5.513707 3.933933 4.897606 4.018309 6.333808 4.785259 2.586738 2.168749 4.842290 3.496254 7.057567 4.812932 4.625097 1.103808 4.120391 6.644632 6.931106 4.137802 5.799633 2.246353 5.918237 6.702186 8.104164 4.117958 5.072540 5.598058 0.000000 8.492655 7.275477 4.380989 2.574732 5.682198 4.527730 6.985188 5.926181 3.261937 2.178012 4.897872 2.913834 7.760572 5.853062 4.245834 1.103843 3.006377 7.020705 7.691325 5.504478 7.006523 3.435027 5.968738 7.306107 8.717359 4.957830 6.305085 5.008838 1.797636 0.000000 7.948365 7.863154 4.385410 2.587389 5.680173 4.526854 6.984742 5.921465 3.261371 2.178072 4.898840 2.918136 7.444174 6.244926 4.249949 1.103961 3.013504 7.195490 7.779239 5.268046 6.903671 3.434147 5.969519 6.839708 8.453169 5.577070 6.648936 5.014116 1.796646 1.754665 0.000000 9.562314 9.793722 0.994277 2.341453 7.369144 5.993800 8.018026 8.414724 5.686733 4.486187 5.108574 3.245913 8.267014 8.852331 3.711425 4.923213 1.959891 7.622090 9.039361 8.268115 9.337275 6.607858 5.684131 7.438415 8.873063 8.113769 9.691261 3.267694 6.023898 4.729440 4.735477 0.000000 0.5217558 0.1829059 0.1557339 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 48605 LenC2= 8595 LenP2D= 27266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.26445040444 -1590.28944659490 -0.024996190467 -1590.46405324157 -0.174606646662 -1589.73707514524 0.726978096331 -1590.48525655360 -0.748181408360 -1590.56239520827 -0.077138654674 -1590.56330951449 -0.000914306217 -1590.56357579372 -0.000266279235 -1590.56361026985 -0.000034476123 -1590.56361361777 -0.000003347927 -1590.56386713748 -0.000253519707 -1590.56386735322 -0.000000215737 -1590.56386717021 0.000000183004 -1590.56386745507 -0.000000284861 -1590.56386746700 -0.000000011926 -1590.56386746774 -0.000000000738 -1590.56386746776 -0.000000000022 -1590.56386746781 -0.000000000054 -1590.56386746778 0.000000000029 -1590.56386747 19 1.585445735935e+03 -6.596162304144e+03 1.997158638874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.00532778e-01 -1.62106689e-01 -2.03979504e-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 17 17 8 8 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 0.025563321 -0.004943151 0.027849970 0.026151832 0.006732984 -0.026738477 0.000814402 -0.021265450 -0.025162074 -0.041632815 0.038170823 0.046080270 0.018778019 0.000749787 0.000439075 0.011679484 -0.001550786 -0.002083482 -0.005299574 0.007035841 -0.008045080 -0.005199849 -0.007561344 0.007736004 0.000230235 -0.001472240 -0.001559988 -0.001114617 0.001634996 0.002343749 0.005975968 0.000901811 0.000651818 0.001913760 0.000208033 0.000126488 -0.022064567 -0.008591258 -0.025305818 -0.023571806 0.007001368 0.024268962 -0.008818960 -0.007110179 -0.008677006 -0.013902582 0.008626162 0.010474010 0.022628228 -0.025995349 -0.031302230 0.002965978 -0.000019494 0.006655787 -0.008460459 -0.004734591 0.002789235 0.003338565 0.000254659 -0.006505154 -0.008610786 0.004103615 -0.003137190 0.000175116 0.003521080 0.002896341 0.001497096 -0.003333058 -0.002825618 0.003137652 0.003889301 -0.002982352 0.000230743 0.002183046 0.001233967 0.003388743 -0.003622380 0.003086652 0.000430712 -0.002148770 -0.001205698 0.000855903 0.001680658 0.002056691 0.007193308 0.001651130 0.001887942 0.000243043 -0.000111032 0.000622612 0.000020760 0.000521625 0.000121924 0.001463148 0.003592163 0.004208671 0.046080270 0.012832936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1590.58156182428 -1590.58161180820 -0.000049983918 -1590.58160850285 0.000003305343 -1590.58161253186 -0.000004029003 -1590.58161258724 -0.000000055386 -1590.58161261256 -0.000000025321 -1590.58161261844 -0.000000005878 -1590.58161261859 -0.000000000145 -1590.58161261853 0.000000000060 -1590.58161262 9 1.584697029257e+03 -6.562520693679e+03 1.980783852115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74383 1.22404 0.97394 1.01239 1.08156 0.92728 1.79637 1.80235 1.78870 0.22830 0.22769 0.22882 0.83694 0.91392 0.74017 0.85482 0.98343 0.69748 0.74383 1.22404 0.97394 1.01238 1.08159 0.92716 1.79586 1.80212 1.78944 0.22834 0.22770 0.22876 0.83040 0.91105 0.74957 0.84406 0.97933 0.71212 1.13236 0.85939 0.95139 0.89507 1.05739 1.20251 1.18353 0.28854 0.45288 0.43347 1.13252 0.85917 0.97252 0.86351 1.18388 1.09012 1.10346 0.33568 0.36937 0.35868 1.15909 0.83118 0.80789 0.72440 0.94169 1.09585 1.05619 0.02496 0.29742 0.19569 1.17443 0.81405 0.76988 0.30840 0.83408 0.85192 0.87649 -0.10117 0.02374 -0.04289 1.17430 0.81426 0.73418 0.62388 0.91615 0.85288 0.87634 0.20595 0.05769 0.16253 1.17430 0.81426 0.73409 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0.24473 0.47379 0.14718 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 Cl Cl O O 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 -0.062033 -0.061695 -0.456525 -0.268909 -0.134353 0.491074 -0.418140 -0.419551 -0.585031 0.376702 -0.372304 0.113284 -0.555872 -0.556822 -0.357460 -0.791511 0.088265 0.240555 0.277064 0.241269 0.277795 0.227714 0.227568 0.291614 0.266042 0.293194 0.266075 0.276017 0.205983 0.250379 0.250582 0.379030 0.00000 8.25271015e-01 -1.65462291e-01 -1.98406166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0976 -0.4206 -0.5043 2.1980 -127.2034 -115.4880 -111.1460 3.5085 4.1021 13.2283 -9.2576 2.4578 6.7998 3.5085 4.1021 13.2283 -226.1445 7.4192 -10.9489 -84.7474 -29.6173 -44.4627 -55.1412 2.3058 -4.9311 32.2471 -6418.6339 -1901.8285 -742.3744 209.9614 236.8163 -14.9432 9.2209 10.3941 -43.3347 -1444.8074 -1125.4316 -423.1218 100.0539 2.6099 0.7650 0 -1590.5816126 7.918E-9 4.902E-5 -6.8827691,1.8272965,5.0554726,2.6084891,3.0497769,9.8349252 C01 [X(C12H15Cl2N1O2)] 0.825271 -0.1654623 -0.1984062 @ 0.000046219 -0.000027557 0.000049301 0.000010028 0.000012511 -0.000024206 0.000049561 -0.000047323 0.000019967 0.000126996 -0.000067685 0.000017387 -0.000055193 -0.000027640 -0.000005285 0.000012639 0.000050048 -0.000055097 0.000049084 -0.000036011 0.000055558 0.000010698 0.000081791 -0.000051465 0.000008490 -0.000000574 0.000000516 0.000013086 0.000008910 0.000042592 -0.000021251 -0.000015928 0.000011034 0.000065431 -0.000054033 0.000004954 -0.000072430 0.000063250 -0.000160844 -0.000029951 -0.000068619 0.000081875 -0.000013414 0.000012908 0.000016134 0.000019203 -0.000056726 -0.000043725 -0.000253153 0.000172470 -0.000050716 0.000020866 0.000005087 0.000029495 0.000000671 0.000017684 -0.000045835 -0.000000566 -0.000014899 -0.000006280 -0.000009904 -0.000019157 0.000020992 0.000023944 -0.000008111 0.000032762 0.000003408 -0.000011977 0.000003220 -0.000007520 -0.000003626 0.000010907 -0.000002813 -0.000026576 0.000015256 0.000016049 0.000015424 -0.000015704 -0.000002274 0.000012661 -0.000012345 -0.000019472 -0.000006905 -0.000006071 0.000021807 0.000011028 0.000025062 -0.000013067 0.000015792 0.000015768 -0.000015535 0.000010289 0.000019750 0.000018362 0.000003495 0.000005044 261.0398999999998 AuxInfo=1/0/N:16,11,15,13,14,7,8,9,10,6,12,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s6;s10;s1s7;s2s8;s11s12;s10;s3s4s12;s7;s7;s8;s8;s9;s11;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000205780 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:16,11,15,13,14,7,8,9,10,6,12,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s6;s10;s1s7;s2s8;s11s12;s10;s3s4s12;s7;s7;s8;s8;s9;s11;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22009.inp" -scrdir="/scratch/" chk=000205780-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205780 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 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| 0.000254 0.000072 0.062896 0.012220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.022403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.4582195679 216 492 216 72 72 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 32 32 32 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 0 261.0398999999998 AuxInfo=1/0/N:16,11,15,13,14,7,8,9,10,6,12,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s6;s10;s1s7;s2s8;s11s12;s10;s3s4s12;s7;s7;s8;s8;s9;s11;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.414623 0.000000 8.612424 8.884831 0.000000 9.083825 8.869050 2.315427 0.000000 3.337012 3.332659 6.406940 6.627198 0.000000 4.310596 4.301819 5.044973 5.244246 1.401520 0.000000 2.829997 3.552750 7.026148 7.646774 1.472207 2.502707 0.000000 3.552067 2.830272 7.495850 7.330436 1.471854 2.505784 2.517093 0.000000 5.284573 4.826574 4.847803 4.416549 2.471741 1.431572 3.824108 2.915882 0.000000 6.452862 6.070165 3.753689 3.014621 3.775225 2.498329 5.001035 4.325049 1.409949 0.000000 4.835631 5.272901 4.117648 4.917645 2.472518 1.432966 2.909987 3.827042 2.443254 2.855013 0.000000 6.802540 6.783646 2.404899 2.459400 4.283110 2.881616 5.203983 5.198363 2.447815 1.435251 2.469949 0.000000 1.894643 4.968234 7.287973 8.090712 2.530401 3.286813 1.535418 3.480353 4.582635 5.633697 3.390711 5.681298 0.000000 4.966454 1.894427 7.976442 7.618583 2.530734 3.288964 3.483237 1.535453 3.393731 4.687951 4.585413 5.669845 4.751705 0.000000 6.067326 6.407771 2.722027 3.701385 3.743310 2.456517 4.307957 4.962132 2.792328 2.456978 1.397991 1.423129 4.683417 5.590871 0.000000 7.578301 6.899176 4.441914 2.847150 4.984416 3.861834 6.329180 5.190822 2.515788 1.517643 4.371511 2.593581 6.985051 5.338270 3.874374 0.000000 8.170980 8.160784 1.417324 1.260919 5.756857 4.355345 6.634867 6.646523 3.814219 2.542687 3.803559 1.474287 7.034553 7.047568 2.504756 3.036193 0.000000 3.796537 3.804334 6.633586 7.491542 2.123785 2.704115 1.108462 3.346287 4.090634 5.087187 2.658996 5.049628 2.154213 4.018288 3.987828 6.499166 6.404770 0.000000 2.945383 2.928548 8.050520 8.577390 2.100658 3.367429 1.102244 2.555191 4.551447 5.825395 3.943075 6.161836 2.169422 3.279754 5.333715 7.058268 7.609218 1.763792 0.000000 3.804829 3.797194 7.398244 6.980495 2.123526 2.709745 3.345482 1.108669 2.670200 3.998230 4.097064 5.042490 4.013434 2.153593 5.045162 4.653226 6.425843 4.203445 3.546041 0.000000 2.924009 2.950341 8.398345 8.344664 2.100451 3.369908 2.554381 1.102309 3.949467 5.353846 4.552682 6.158884 3.276043 2.169548 5.791432 6.232888 7.618867 3.545675 2.251053 1.764227 0.000000 5.384904 4.560290 5.823419 5.079745 2.723059 2.194313 4.190660 2.567585 1.093763 2.139248 3.444621 3.423180 5.014958 2.857433 3.885782 2.650696 4.678123 4.639978 4.712816 2.077612 3.610738 0.000000 4.585379 5.390646 4.695748 5.833674 2.743125 2.207060 2.582379 4.210514 3.450783 3.947231 1.092830 3.442577 2.873749 5.033665 2.145113 5.464117 4.649839 2.083415 3.623230 4.660643 4.732016 4.375914 0.000000 2.424860 5.699587 6.481454 7.362627 2.770150 3.059380 2.209362 3.884226 4.281140 5.132314 2.896223 5.025731 1.099083 5.223525 4.015777 6.504501 6.293270 2.620416 3.102311 4.195120 3.902253 4.864202 2.438802 0.000000 2.427783 5.462293 7.898971 8.917819 3.475271 4.227457 2.192205 4.414467 5.586017 6.589472 4.112647 6.500202 1.101197 5.566119 5.365775 7.987962 7.800616 2.455896 2.546583 5.045308 4.093462 6.059578 3.357778 1.813458 0.000000 5.701892 2.424542 7.282487 6.811772 2.774284 3.064092 3.893182 2.209692 2.895522 4.012799 4.289295 5.011963 5.228670 1.099103 5.090004 4.584003 6.307731 4.208076 3.911828 2.616501 3.103096 2.416896 4.887183 5.540935 6.068828 0.000000 5.455152 2.427708 8.848173 8.278853 3.475410 4.233125 4.414256 2.191873 4.123804 5.368789 5.591878 6.491846 5.562274 1.101181 6.547926 5.779843 7.825777 5.047562 4.092510 2.457523 2.543088 3.354278 6.079389 6.060155 6.383854 1.813251 0.000000 6.682393 7.235058 2.302622 3.947841 4.627443 3.445613 4.943403 5.936437 3.885435 3.440764 2.158595 2.165542 5.162475 6.579152 1.093155 4.753486 2.687231 4.462515 5.986002 6.075977 6.700508 4.978783 2.457759 4.426887 5.676330 6.086502 7.569746 0.000000 7.428462 6.506601 5.513707 3.933933 4.897607 4.018310 6.333808 4.785259 2.586739 2.168750 4.842290 3.496255 7.057568 4.812932 4.625098 1.103809 4.120392 6.644633 6.931106 4.137802 5.799633 2.246353 5.918237 6.702186 8.104165 4.117958 5.072540 5.598058 0.000000 8.492654 7.275477 4.380989 2.574732 5.682198 4.527730 6.985188 5.926181 3.261937 2.178012 4.897872 2.913834 7.760572 5.853063 4.245834 1.103843 3.006377 7.020705 7.691324 5.504478 7.006523 3.435027 5.968738 7.306107 8.717360 4.957831 6.305085 5.008837 1.797637 0.000000 7.948364 7.863153 4.385410 2.587389 5.680173 4.526854 6.984742 5.921465 3.261371 2.178072 4.898839 2.918135 7.444173 6.244926 4.249949 1.103961 3.013504 7.195490 7.779238 5.268046 6.903670 3.434147 5.969518 6.839708 8.453168 5.577069 6.648937 5.014116 1.796646 1.754665 0.000000 9.562314 9.793721 0.994277 2.341453 7.369143 5.993800 8.018026 8.414724 5.686733 4.486186 5.108574 3.245913 8.267014 8.852331 3.711424 4.923213 1.959890 7.622090 9.039361 8.268115 9.337275 6.607857 5.684130 7.438415 8.873063 8.113769 9.691261 3.267694 6.023898 4.729440 4.735476 0.000000 C12H15Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:16,11,15,13,14,7,8,9,10,6,12,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s6;s10;s1s7;s2s8;s11s12;s10;s3s4s12;s7;s7;s8;s8;s9;s11;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5217558 0.1829059 0.1557339 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= 48605 LenC2= 8595 LenP2D= 27266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.28764311717 -1590.27196164594 0.015681471235 -1590.45078441022 -0.178822764277 -1589.85222893365 0.598555476565 -1590.52752019234 -0.675291258694 -1590.57937537217 -0.051855179822 -1590.58132866194 -0.001953289770 -1590.58158801055 -0.000259348617 -1590.58162505428 -0.000037043724 -1590.58163141994 -0.000006365668 -1590.58157144805 0.000059971892 -1590.58157162307 -0.000000175018 -1590.58157148652 0.000000136551 -1590.58157187351 -0.000000386992 -1590.58157190798 -0.000000034472 -1590.58157190886 -0.000000000871 -1590.58157190895 -0.000000000096 -1590.58157190894 0.000000000007 -1590.58157190895 -0.000000000005 -1590.58157191 19 1.584697541371e+03 -6.562522311434e+03 1.980784978587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753364. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 6.95D+02 2.26D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 2.23D+02 2.42D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 8.37D-01 1.03D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 6.25D-04 2.73D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 8.41D-08 2.97D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 1.08D-11 2.68D-07. 1 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 2.21D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.063 -0.563 134.410 -1.650 25.286 132.141 481.311 -8.923 223.275 -11.725 69.483 254.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2132.500S 2017-11-15T16:03:47.000+01:00 -100.69821 -100.69816 -18.79536 -18.75078 -14.04602 -10.02467 -9.97100 -9.97093 -9.96763 -9.96220 -9.96217 -9.93184 -9.91747 -9.91498 -9.91180 -9.90973 -9.88676 -9.17690 -9.17684 -7.00254 -7.00249 -6.98922 -6.98917 -6.98880 -6.98875 -0.99952 -0.91759 -0.89475 -0.79065 -0.78574 -0.77356 -0.71464 -0.70951 -0.69817 -0.66112 -0.63052 -0.60622 -0.58868 -0.56001 -0.54969 -0.51474 -0.48708 -0.47653 -0.46183 -0.44084 -0.43282 -0.41758 -0.41009 -0.40417 -0.39834 -0.39071 -0.38910 -0.37870 -0.37598 -0.36954 -0.36031 -0.35475 -0.34664 -0.34080 -0.33143 -0.32781 -0.32611 -0.30359 -0.27524 -0.26812 -0.26349 -0.26298 -0.26198 -0.25785 -0.22892 -0.21916 -0.18784 -0.07510 -0.04950 -0.04021 -0.03570 0.01140 0.04977 0.06195 0.07744 0.07970 0.08648 0.09361 0.10368 0.10403 0.10861 0.11386 0.12143 0.13528 0.13978 0.14747 0.15691 0.15993 0.16219 0.16822 0.17655 0.18685 0.20078 0.20520 0.21082 0.22926 0.23310 0.23344 0.24165 0.24866 0.25691 0.26752 0.27920 0.28414 0.28914 0.29274 0.29941 0.30515 0.32112 0.32650 0.32955 0.33650 0.35051 0.35919 0.37077 0.37590 0.38168 0.38677 0.39440 0.40826 0.42002 0.42563 0.43643 0.44466 0.44962 0.45373 0.46355 0.47413 0.48781 0.50454 0.52641 0.54231 0.54722 0.57768 0.58799 0.61210 0.61447 0.62641 0.62992 0.64473 0.66783 0.68873 0.69594 0.71557 0.72342 0.73426 0.75068 0.76609 0.77411 0.78257 0.80370 0.83203 0.83836 0.85926 0.88343 0.88518 0.90203 0.90786 0.92225 0.93784 0.96096 0.96467 0.97889 1.01648 1.06042 1.08286 1.09417 1.09863 1.09977 1.10640 1.11867 1.12288 1.14223 1.15077 1.16125 1.17276 1.18906 1.22763 1.30202 1.34298 1.36614 1.42481 1.47242 1.55063 1.62539 1.74637 5.89565 5.89586 5.90303 5.91155 5.92998 5.93124 8.62538 8.68030 22.27610 22.46337 22.47319 22.50781 22.57185 22.58239 22.59433 22.60953 22.64523 22.67863 22.74899 22.79627 31.53939 41.47912 41.56480 217.49557 217.55662 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 Cl Cl O O 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 -0.062073 -0.061765 -0.456527 -0.268905 -0.134445 0.491144 -0.418202 -0.419692 -0.584972 0.376698 -0.372220 0.113276 -0.555876 -0.556784 -0.357521 -0.791510 0.088267 0.240608 0.277073 0.241352 0.277800 0.227693 0.227554 0.291640 0.266064 0.293198 0.266097 0.276039 0.205974 0.250395 0.250591 0.379030 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 Cl O O N C C C C C C C C C C C C -0.062073 -0.061765 -0.077498 -0.268905 -0.134445 0.491144 0.099480 0.099461 -0.357279 0.376698 -0.144666 0.113276 0.001828 0.002510 -0.081482 -0.084550 0.088267 0.00000 8.24913003e-01 -1.88505575e-01 -1.78075538e-01 2.57063483e+02 -5.62729809e-01 1.34409824e+02 -1.64955788e+00 2.52863063e+01 1.32141200e+02 -11.8680 -3.7384 -0.0022 -0.0016 -0.0014 4.3730 27.9640 30.8790 50.1734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9137 30.6902 50.1447 66.3959 71.9554 84.5972 90.8280 125.9995 168.6294 173.3914 184.1907 210.1500 235.6900 282.9919 300.2802 323.7334 364.9513 377.4346 423.6184 447.7469 470.4609 506.4648 543.2485 545.7016 559.6290 570.9335 598.3387 602.0575 608.5733 660.5103 687.9671 716.7304 760.0734 816.6270 821.7438 856.3112 871.0106 920.2311 927.3823 950.7175 978.4998 983.4093 1005.4102 1007.2095 1042.1821 1043.9794 1055.3059 1118.5000 1161.8239 1172.4213 1178.6382 1188.7830 1205.8826 1242.6073 1260.6736 1293.4736 1303.4276 1305.3939 1312.8113 1351.7097 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