Gaussian 09 GINC-KIMIK2070 CBGUSER 000107062 EM64L-G09RevD.01 3-Aug-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 211.0010999999999 0 1 AuxInfo=1/0/N:13,12,10,8,6,7,5,11,9,1,2,4,3/E:(10,11)/CRV:8.3,12.1/rA:27ClClOO1CCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s2s7;s8;s3s4s9;s10;s12;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23748.inp" -scrdir="/scratch/" chk=000107062.chk nprocshared=4 mem=3GB #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 000107062 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 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 9 9 5 11 11 6 7 14 8 15 16 9 17 18 10 19 20 11 12 21 22 13 23 24 25 26 27 1.7633 1.7734 1.4364 1.3727 1.2216 1.5172 1.5159 1.097 1.5288 1.0965 1.0975 1.5152 1.0949 1.0983 1.529 1.0969 1.0966 1.5026 1.5286 1.0969 1.0969 1.5204 1.0962 1.0962 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 1 1 1 2 2 7 8 8 8 12 12 21 3 3 4 10 10 10 13 13 23 12 12 12 25 25 26 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 2 7 11 7 11 11 12 21 22 21 22 22 4 9 9 13 23 24 23 24 24 25 26 27 26 27 27 109.8474 109.7186 104.2563 107.8781 113.2741 110.1716 111.2526 111.7872 109.7486 109.683 109.7456 108.2977 107.4708 102.227 112.6936 109.6347 114.357 110.4778 107.3924 111.4038 109.4231 110.1549 109.6239 109.0513 107.084 111.309 112.3402 110.4304 112.6614 107.4473 102.1642 111.3366 109.6705 109.5021 109.6097 109.4996 107.1271 123.9891 109.3354 126.6533 111.4779 109.8888 109.8537 109.0666 109.2248 107.2278 110.9949 110.2613 111.0127 108.082 108.3133 108.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 2 2 7 7 8 8 8 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 7 14 4 9 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 2 11 1 2 11 1 2 11 12 21 22 12 21 22 12 21 22 3 4 3 4 3 4 13 23 24 13 23 24 13 23 24 25 26 27 25 26 27 25 26 27 -144.6418 -23.0309 95.3241 -176.1826 2.2012 -62.3381 175.6517 57.7991 -178.3744 59.6155 -58.2372 56.2883 -65.7219 176.4255 33.9159 157.1474 -83.302 153.1414 -83.627 35.9236 -82.1039 41.1276 160.6782 178.369 -60.2516 57.2156 -59.6191 61.7603 179.2275 57.4237 178.8032 -63.7296 -150.0853 83.2354 -31.749 87.8126 -38.8667 -153.8512 -33.4737 -160.153 84.8625 178.6483 -59.867 57.4156 57.3858 178.8705 -63.8469 -59.5563 61.9284 179.211 139.059 -42.6114 -99.3693 78.9603 19.374 -162.2963 -178.641 -57.5997 60.1421 59.8389 -179.1198 -61.378 -57.4068 63.6344 -178.6237 -60.1906 -179.9289 60.3362 178.2895 58.5512 -61.1837 61.392 -58.3464 -178.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6555 NPrTT= 31688 LenC2= 5706 LenP2D= 18330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.54D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00384 0.00387 0.00495 0.00516 0.00686 0.01016 0.02690 0.03483 0.03506 0.03562 0.03562 0.03644 0.03868 0.04537 0.04828 0.04852 0.04874 0.04891 0.05412 0.05554 0.05615 0.05897 0.06916 0.08266 0.08334 0.08416 0.08427 0.08522 0.08666 0.08831 0.12214 0.12258 0.12266 0.12362 0.12778 0.14964 0.15837 0.16000 0.16016 0.16098 0.17905 0.19727 0.20897 0.21905 0.21910 0.21938 0.23597 0.24075 0.25157 0.29472 0.29527 0.29561 0.29913 0.30228 0.30597 0.31918 0.33100 0.33902 0.33988 0.34011 0.34027 0.34035 0.34056 0.34086 0.34106 0.34155 0.34213 0.34278 0.34300 0.34317 0.34660 0.36200 0.47973 0.93537 RFO step: Lambda=-1.03833534D-06. 1 2 3 0.00144957 0.00000207 0.00000000 0.00000537 0.00000497 0.00000497 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 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 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 3.49184 3.57939 2.86995 2.65463 2.33076 2.88542 2.92560 2.09010 2.91944 2.09754 2.09388 2.88490 2.07847 2.08873 2.91890 2.09742 2.09148 2.93955 2.92095 2.09745 2.09862 2.91718 2.09582 2.09525 2.09059 2.08863 2.09082 1.93391 1.89143 1.81129 1.84464 2.01751 1.94722 1.93780 1.98037 1.88208 1.89743 1.91528 1.91880 1.86609 1.79397 1.97590 1.91668 1.96769 1.90072 1.90553 1.96362 1.91015 1.90264 1.90888 1.91485 1.86085 1.91015 1.98897 1.95607 1.91515 1.85534 1.83241 1.97239 1.90868 1.91369 1.90425 1.90555 1.85560 2.16230 1.86936 2.25150 1.96998 1.90615 1.90441 1.91247 1.91223 1.85503 1.93701 1.94500 1.93859 1.88078 1.87873 1.88096 -2.50922 -0.35589 1.68464 -3.12932 0.01760 -1.13328 3.02473 1.00747 3.12645 1.00127 -1.01599 0.89053 -1.23465 3.03128 0.54045 2.66821 -1.48028 2.60881 -1.54661 0.58808 -1.43380 0.69397 2.82866 3.10941 -1.04790 0.98122 -1.06722 1.05865 3.08778 0.98051 3.10639 -1.14767 -2.68238 1.45199 -0.53552 1.46749 -0.68133 -2.66884 -0.65020 -2.79902 1.49666 3.13359 -1.02476 1.00348 1.00700 3.13183 -1.12312 -1.02834 1.09649 3.12473 2.50225 -0.63365 -1.69475 1.45254 0.33436 -2.80154 3.13144 -1.01984 1.00109 1.00411 3.13602 -1.12624 -1.01708 1.11483 3.13576 -1.04358 -3.13983 1.04581 3.11125 1.01500 -1.08254 1.08237 -1.01388 -3.11143 -0.00033 0.00029 0.00008 -0.00004 0.00035 0.00006 0.00004 0.00004 0.00007 0.00002 0.00003 0.00020 0.00002 0.00006 0.00006 0.00003 0.00003 0.00018 0.00005 0.00003 0.00003 0.00008 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00007 -0.00006 0.00000 -0.00008 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00007 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00254 0.00172 0.00102 0.00011 0.00059 0.00019 0.00004 0.00012 0.00034 0.00005 0.00027 0.00043 0.00016 0.00036 0.00049 0.00020 0.00017 -0.00055 0.00032 0.00014 0.00020 0.00046 0.00016 0.00015 0.00018 0.00025 0.00020 -0.00008 -0.00011 -0.00040 -0.00034 0.00033 0.00015 0.00025 0.00011 0.00000 -0.00011 -0.00012 -0.00001 0.00013 0.00029 0.00040 -0.00004 0.00026 -0.00016 -0.00072 0.00007 0.00011 -0.00021 -0.00010 0.00004 0.00010 0.00028 0.00054 0.00119 -0.00102 -0.00093 -0.00023 0.00006 -0.00011 0.00007 -0.00007 -0.00007 0.00012 -0.00013 0.00030 -0.00027 0.00008 -0.00003 -0.00004 -0.00001 -0.00012 0.00012 0.00005 0.00008 0.00001 -0.00008 0.00001 -0.00008 0.00042 0.00053 0.00049 -0.00103 -0.00073 -0.00109 -0.00101 -0.00111 -0.00070 -0.00063 -0.00072 -0.00149 -0.00142 -0.00151 -0.00008 0.00065 -0.00003 -0.00031 0.00041 -0.00026 0.00042 0.00114 0.00047 0.00028 0.00028 0.00034 0.00028 0.00027 0.00033 0.00036 0.00035 0.00041 -0.00212 -0.00210 -0.00045 -0.00294 -0.00291 -0.00126 -0.00209 -0.00207 -0.00042 -0.00025 -0.00037 -0.00025 -0.00036 -0.00049 -0.00037 -0.00044 -0.00057 -0.00045 0.00186 0.00219 0.00230 0.00262 0.00062 0.00095 0.00035 0.00037 0.00048 0.00050 0.00052 0.00063 0.00044 0.00046 0.00056 -0.00026 -0.00025 -0.00021 -0.00027 -0.00027 -0.00022 -0.00034 -0.00033 -0.00029 -0.00050 0.00084 -0.00007 -0.00028 0.00000 -0.00009 -0.00017 -0.00004 -0.00011 0.00000 -0.00018 0.00026 -0.00005 -0.00008 -0.00026 -0.00011 -0.00008 0.00066 -0.00014 -0.00006 -0.00011 -0.00017 -0.00009 -0.00007 -0.00009 -0.00013 -0.00009 -0.00009 0.00006 0.00024 0.00018 -0.00003 -0.00021 -0.00017 -0.00016 -0.00002 0.00003 0.00018 -0.00005 0.00003 -0.00010 0.00024 0.00002 -0.00018 -0.00024 0.00023 -0.00010 -0.00003 0.00015 0.00005 -0.00009 0.00003 0.00014 0.00029 0.00042 -0.00048 -0.00016 -0.00026 -0.00010 0.00003 -0.00012 0.00007 0.00009 0.00003 -0.00011 0.00008 0.00003 -0.00009 0.00002 0.00002 0.00000 0.00005 0.00001 -0.00006 -0.00010 -0.00001 0.00007 0.00004 0.00007 -0.00025 -0.00012 -0.00013 -0.00020 -0.00007 0.00076 0.00064 0.00060 0.00043 0.00032 0.00027 0.00089 0.00078 0.00073 0.00023 0.00007 0.00055 0.00045 0.00029 0.00077 -0.00003 -0.00018 0.00029 -0.00003 -0.00005 0.00005 -0.00003 -0.00005 0.00005 0.00009 0.00007 0.00017 -0.00063 -0.00065 -0.00011 -0.00076 -0.00078 -0.00024 -0.00076 -0.00078 -0.00024 0.00014 0.00018 0.00018 0.00021 0.00025 0.00024 0.00020 0.00024 0.00024 0.00056 0.00070 0.00087 0.00101 0.00013 0.00027 0.00017 0.00012 0.00015 0.00014 0.00010 0.00013 0.00002 -0.00003 0.00000 0.00004 0.00005 0.00004 0.00007 0.00009 0.00007 0.00004 0.00005 0.00004 -0.00304 0.00255 0.00095 -0.00017 0.00059 0.00009 -0.00012 0.00008 0.00023 0.00005 0.00009 0.00069 0.00011 0.00028 0.00023 0.00009 0.00009 0.00010 0.00019 0.00008 0.00009 0.00029 0.00008 0.00008 0.00010 0.00012 0.00011 -0.00017 -0.00005 -0.00016 -0.00017 0.00030 -0.00006 0.00008 -0.00005 -0.00002 -0.00009 0.00007 -0.00007 0.00016 0.00019 0.00064 -0.00002 0.00008 -0.00040 -0.00049 -0.00003 0.00008 -0.00006 -0.00005 -0.00005 0.00012 0.00043 0.00083 0.00162 -0.00151 -0.00109 -0.00049 -0.00003 -0.00008 -0.00004 0.00000 0.00002 0.00015 -0.00020 0.00040 -0.00020 -0.00001 -0.00001 -0.00002 -0.00001 -0.00007 0.00012 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00018 0.00041 0.00036 -0.00124 -0.00080 -0.00033 -0.00037 -0.00051 -0.00027 -0.00031 -0.00045 -0.00060 -0.00064 -0.00077 0.00015 0.00072 0.00052 0.00014 0.00071 0.00051 0.00039 0.00096 0.00076 0.00026 0.00023 0.00039 0.00025 0.00022 0.00038 0.00045 0.00042 0.00058 -0.00275 -0.00275 -0.00056 -0.00369 -0.00369 -0.00150 -0.00285 -0.00285 -0.00066 -0.00011 -0.00019 -0.00008 -0.00016 -0.00024 -0.00013 -0.00025 -0.00032 -0.00021 0.00242 0.00289 0.00317 0.00363 0.00075 0.00122 0.00052 0.00050 0.00063 0.00064 0.00062 0.00075 0.00045 0.00043 0.00056 -0.00022 -0.00020 -0.00017 -0.00020 -0.00018 -0.00015 -0.00030 -0.00028 -0.00025 3.48880 3.58195 2.87090 2.65446 2.33135 2.88552 2.92547 2.09017 2.91968 2.09759 2.09397 2.88559 2.07858 2.08902 2.91913 2.09751 2.09157 2.93965 2.92114 2.09753 2.09871 2.91747 2.09590 2.09533 2.09069 2.08876 2.09093 1.93373 1.89138 1.81113 1.84447 2.01781 1.94716 1.93789 1.98033 1.88206 1.89734 1.91534 1.91873 1.86626 1.79417 1.97654 1.91666 1.96777 1.90032 1.90504 1.96359 1.91023 1.90258 1.90883 1.91480 1.86097 1.91058 1.98981 1.95769 1.91365 1.85425 1.83192 1.97236 1.90860 1.91364 1.90425 1.90557 1.85575 2.16211 1.86976 2.25130 1.96997 1.90614 1.90440 1.91246 1.91215 1.85515 1.93700 1.94499 1.93859 1.88077 1.87878 1.88094 -2.50904 -0.35548 1.68500 -3.13056 0.01681 -1.13361 3.02435 1.00696 3.12618 1.00096 -1.01644 0.88993 -1.23529 3.03050 0.54060 2.66893 -1.47976 2.60896 -1.54590 0.58859 -1.43340 0.69493 2.82942 3.10967 -1.04767 0.98161 -1.06697 1.05888 3.08816 0.98096 3.10681 -1.14710 -2.68513 1.44924 -0.53609 1.46380 -0.68502 -2.67035 -0.65305 -2.80187 1.49599 3.13348 -1.02494 1.00340 1.00684 3.13160 -1.12324 -1.02859 1.09617 3.12452 2.50467 -0.63076 -1.69158 1.45618 0.33512 -2.80031 3.13196 -1.01934 1.00172 1.00475 3.13664 -1.12549 -1.01662 1.11526 3.13632 -1.04380 -3.14003 1.04564 3.11105 1.01482 -1.08269 1.08207 -1.01416 -3.11167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000056 0.008735 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534069e-06 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 9 9 5 11 11 6 7 14 8 15 16 9 17 18 10 19 20 11 12 21 22 13 23 24 25 26 27 1.8478 1.8941 1.5187 1.4048 1.2334 1.5269 1.5482 1.106 1.5449 1.11 1.108 1.5266 1.0999 1.1053 1.5446 1.1099 1.1068 1.5555 1.5457 1.1099 1.1105 1.5437 1.1091 1.1088 1.1063 1.1053 1.1064 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 5 3 3 3 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 1 1 1 2 2 7 8 8 8 12 12 21 3 3 4 10 10 10 13 13 23 12 12 12 25 25 26 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 2 7 11 7 11 11 12 21 22 21 22 22 4 9 9 13 23 24 23 24 24 25 26 27 26 27 27 110.8048 108.371 103.7793 105.6902 115.595 111.5672 111.0279 113.467 107.8351 108.7146 109.7372 109.939 106.9193 102.787 113.2106 109.8177 112.7402 108.903 109.1786 112.5072 109.4435 109.0135 109.3705 109.713 106.619 109.4437 113.9598 112.0748 109.7301 106.3032 104.9892 113.0098 109.3593 109.6462 109.1055 109.1801 106.3183 123.8909 107.1066 129.0017 112.8715 109.2144 109.1149 109.5766 109.5627 106.2854 110.9824 111.4406 111.0729 107.7608 107.6433 107.7709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 11 11 11 5 5 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 2 2 7 7 8 8 8 21 21 21 22 22 22 10 10 10 23 23 23 24 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 7 14 4 9 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 2 11 1 2 11 1 2 11 12 21 22 12 21 22 12 21 22 3 4 3 4 3 4 13 23 24 13 23 24 13 23 24 25 26 27 25 26 27 25 26 -143.7674 -20.3909 96.5226 -179.2969 1.0086 -64.9322 173.304 57.7236 179.1324 57.3685 -58.2119 51.0236 -70.7403 173.6793 30.9655 152.8774 -84.814 149.474 -88.6141 33.6946 -82.1504 39.7615 162.0701 178.1562 -60.0402 56.2201 -61.1471 60.6565 176.9168 56.1794 177.9829 -65.7568 -153.689 83.1929 -30.6832 84.0808 -39.0373 -152.9134 -37.2537 -160.3718 85.7521 179.5417 -58.7142 57.4952 57.6967 179.4408 -64.3498 -58.9196 62.8245 179.0339 143.3683 -36.3054 -97.1018 83.2245 19.1575 -160.5162 179.4182 -58.4325 57.358 57.5313 179.6806 -64.5289 -58.2742 63.8751 179.6656 -59.7927 -179.8991 59.9204 178.2618 58.1553 -62.0252 62.0154 -58.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 211.0010999999999 AuxInfo=1/0/N:13,12,10,8,6,7,5,11,9,1,2,4,3/E:(10,11)/CRV:8.3,12.1/rA:27ClClOO1CCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s2s7;s8;s3s4s9;s10;s12;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920038 0.000000 3.776166 3.383401 0.000000 3.068311 3.290126 2.291586 0.000000 3.914833 3.263402 1.436400 3.471373 0.000000 5.019905 4.753194 2.415734 4.618128 1.517207 0.000000 2.726912 2.740684 2.331021 3.525401 1.515908 2.533269 0.000000 6.268995 5.652947 2.943207 5.190088 2.522082 1.528784 3.886936 0.000000 1.763260 1.773384 2.346877 2.437546 2.359401 3.708579 1.515218 4.823565 0.000000 7.444959 7.097508 4.329161 6.514943 3.878532 2.526120 5.058689 1.529040 6.147976 0.000000 2.686365 2.645858 1.372673 1.221595 2.299202 3.541727 2.348011 4.294504 1.502592 5.655634 0.000000 8.717903 8.128458 5.293237 7.388755 5.046974 3.884720 6.375884 2.524918 7.329662 1.528552 6.660412 0.000000 9.925291 9.524216 6.668248 8.748407 6.360209 5.045581 7.578454 3.877772 8.635716 2.519917 8.017853 1.520413 0.000000 4.509251 3.061497 2.057718 3.936964 1.097024 2.157144 2.169571 2.742065 2.795543 4.175921 2.832200 5.159071 6.539588 0.000000 5.426414 5.083564 3.362204 5.501866 2.151401 1.096514 2.781023 2.161527 4.182332 2.764715 4.349518 4.174633 5.164444 2.527111 0.000000 4.881124 5.238406 2.651633 4.597555 2.151339 1.097545 2.769759 2.143679 3.882037 2.725174 3.631765 4.153353 5.145266 3.063242 1.769056 0.000000 3.237949 2.855480 3.286893 4.478962 2.185729 3.015096 1.094882 4.377441 2.205233 5.469051 3.316101 6.803338 7.954073 2.442656 2.866356 3.418462 0.000000 2.742687 3.684385 2.772009 3.858152 2.150164 2.617267 1.098318 4.084821 2.160232 5.019703 2.802949 6.437903 7.504226 3.053182 2.843537 2.418170 1.767477 0.000000 6.670284 5.559337 3.331898 5.557127 2.764762 2.157701 4.186503 1.096903 5.069490 2.160491 4.638241 2.743903 4.153083 2.529854 2.500127 3.052986 4.499332 4.620019 0.000000 6.216477 5.675031 2.595413 4.641456 2.752011 2.166773 4.165720 1.096572 4.804080 2.152913 3.951751 2.752254 4.169034 3.048151 3.071560 2.502777 4.856771 4.364209 1.764196 0.000000 7.340647 7.419388 4.454862 6.482843 4.165179 2.765762 5.177843 2.161054 6.243623 1.096861 5.698620 2.159850 2.760315 4.705635 3.112589 2.507599 5.701136 4.918007 3.066887 2.494790 0.000000 7.717769 7.327974 4.918652 7.166530 4.166365 2.743679 5.181954 2.158935 6.442485 1.096902 6.191467 2.158475 2.739365 4.385167 2.526988 3.037655 5.385415 5.129105 2.513725 3.059977 1.764918 0.000000 9.000633 8.053445 5.510932 7.642585 5.164041 4.165770 6.553369 2.749266 7.483934 2.162890 6.878225 1.096171 2.145254 5.040967 4.352989 4.681750 6.872729 6.781123 2.511504 3.076767 3.067733 2.515365 0.000000 8.697065 8.161284 5.125574 7.031141 5.182800 4.192751 6.566200 2.768969 7.334195 2.162499 6.462116 1.096245 2.147334 5.344950 4.724326 4.364084 7.137284 6.634462 3.087184 2.542236 2.501661 3.066469 1.764977 0.000000 9.894551 9.810892 6.794582 8.769578 6.582211 5.211516 7.703304 4.205293 8.750114 2.781124 8.093696 2.168558 1.094688 6.930520 5.397358 5.076825 8.158551 7.481735 4.721572 4.393559 2.570045 3.094995 3.064430 2.504417 0.000000 10.819678 10.281737 7.413799 9.434690 7.197923 5.970802 8.491491 4.678099 9.476484 3.470732 8.772868 2.159232 1.094542 7.294088 6.136791 6.122669 8.881840 8.477800 4.819914 4.838918 3.760698 3.745607 2.472677 2.473815 1.772045 0.000000 10.163735 9.719966 7.090661 9.268721 6.567023 5.190031 7.692326 4.192058 8.876241 2.782532 8.430713 2.168759 1.094661 6.696839 5.074469 5.354611 7.927005 7.613280 4.364134 4.724059 3.128287 2.548924 2.500899 3.066036 1.774732 1.771889 0.000000 1.5151433 0.2129342 0.2119463 -10.03874 -9.98321 -9.94087 -9.91272 -9.89460 -9.89065 -9.88801 -9.87788 -9.21152 -9.20433 -7.03754 -7.03049 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74384 1.22400 0.97470 1.01018 1.09192 0.91463 1.79298 1.80356 1.79165 0.22780 0.22682 0.22796 0.80314 0.93896 0.78557 0.71089 0.93522 0.67043 0.74385 1.22400 0.97464 1.01055 1.09138 0.91377 1.79956 1.80320 1.78528 0.22717 0.22697 0.22861 0.88761 0.93277 0.70304 0.85417 0.93750 0.52948 1.13235 0.85925 0.95458 0.88181 1.08341 1.11176 1.24837 0.22798 0.25412 0.42396 1.13253 0.85912 0.98280 0.83722 1.25008 1.12844 1.00314 0.38122 0.23803 0.33900 1.17435 0.81401 0.74683 0.53803 0.92672 0.69554 0.96446 0.00380 -0.03060 0.19670 1.17424 0.81415 0.72682 0.61190 0.86351 0.91711 0.90886 0.04890 0.20163 0.17293 1.17421 0.81413 0.72535 0.59496 0.84135 0.92091 0.94153 -0.00857 0.18181 0.23041 1.17424 0.81420 0.72381 0.61168 0.86610 0.91703 0.89906 0.04121 0.17625 0.15518 1.17437 0.81379 0.70907 0.88687 0.85880 0.94864 0.77368 0.16705 0.20031 0.12167 1.17427 0.81421 0.72603 0.59907 0.86898 0.90525 0.89998 0.04589 0.16395 0.16705 1.17450 0.81399 0.79855 0.14713 0.81202 0.91606 0.76263 0.07630 0.04718 0.14790 1.17425 0.81426 0.72596 0.59034 0.86505 0.90861 0.90267 0.04557 0.17891 0.16441 1.17422 0.81433 0.72655 0.66997 0.88862 0.92056 0.91435 0.15740 0.22379 0.21152 0.51999 0.21520 0.51594 0.26400 0.51540 0.26554 0.51039 0.20759 0.50931 0.22466 0.51890 0.28556 0.51601 0.24702 0.51876 0.28016 0.51922 0.29151 0.51945 0.27901 0.51896 0.27376 0.51556 0.27138 0.51594 0.26326 0.51570 0.27358 -3.3878 -4.3130 0.0816 5.4851 -103.0922 -97.4668 -90.5263 -7.3223 -0.0255 0.3035 -6.0638 -0.4383 6.5021 -7.3223 -0.0255 0.3035 -128.2787 10.1438 -4.0892 -48.5162 -3.2521 3.5164 -28.0144 10.2908 0.4356 3.5671 -6120.3371 -527.9926 -460.3292 36.6060 -42.5600 54.4102 3.0576 -8.3179 -2.1377 -1110.5745 -1048.1097 -166.5285 3.6276 -0.3507 29.0057 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 0 211.0010999999999 AuxInfo=1/0/N:13,12,10,8,6,7,5,11,9,1,2,4,3/E:(10,11)/CRV:8.3,12.1/rA:27ClClOO1CCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s2s7;s8;s3s4s9;s10;s12;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054877 0.000000 3.939192 3.458839 0.000000 3.219224 3.465852 2.329568 0.000000 4.069864 3.333736 1.518712 3.591339 0.000000 5.193854 4.842223 2.469740 4.698034 1.526901 0.000000 2.834796 2.805476 2.413156 3.632197 1.548160 2.602049 0.000000 6.485430 5.744707 3.036978 5.320227 2.568442 1.544903 3.976919 0.000000 1.847803 1.894134 2.382986 2.521080 2.402827 3.758344 1.526624 4.909079 0.000000 7.673181 7.215117 4.420336 6.626260 3.940034 2.568947 5.170910 1.544613 6.243828 0.000000 2.827459 2.767974 1.404769 1.233386 2.407363 3.624720 2.445133 4.417861 1.555541 5.774777 0.000000 8.984649 8.268530 5.421670 7.546352 5.145269 3.953579 6.517000 2.577116 7.463245 1.545701 6.818539 0.000000 10.201694 9.696887 6.802965 8.892083 6.481167 5.143228 7.745172 3.955753 8.783856 2.574299 8.177516 1.543706 0.000000 4.646158 3.090780 2.106731 4.050347 1.106031 2.190049 2.202031 2.779984 2.841495 4.244652 2.922907 5.256711 6.674794 0.000000 5.557314 5.164130 3.423498 5.585056 2.145140 1.109969 2.811500 2.185623 4.215980 2.827391 4.433018 4.260240 5.291439 2.574093 0.000000 5.038674 5.324947 2.671689 4.621487 2.155191 1.108034 2.831232 2.186774 3.901673 2.790520 3.670088 4.241497 5.251303 3.089436 1.782028 0.000000 3.290701 2.848282 3.367930 4.571365 2.224571 3.134822 1.099880 4.491110 2.199645 5.628158 3.397460 6.977476 8.173836 2.478001 2.969395 3.542427 0.000000 2.842106 3.762423 2.863416 3.947835 2.186046 2.695229 1.105310 4.194082 2.155368 5.149244 2.889474 6.596794 7.682227 3.093725 2.862397 2.500738 1.797275 0.000000 6.885740 5.646286 3.458796 5.738861 2.820557 2.181784 4.268385 1.109905 5.172470 2.180585 4.797417 2.804157 4.246878 2.580455 2.521052 3.100583 4.587210 4.713722 0.000000 6.436496 5.731559 2.653247 4.746933 2.782926 2.173879 4.248418 1.106763 4.871011 2.182665 4.044648 2.817864 4.251772 3.036785 3.093470 2.549202 4.947416 4.486832 1.777491 0.000000 7.561631 7.537527 4.516513 6.547245 4.217760 2.801957 5.289961 2.180455 6.321853 1.109925 5.784100 2.178118 2.795768 4.765285 3.171706 2.565335 5.871101 5.053839 3.096324 2.531935 0.000000 7.934731 7.467147 5.028817 7.294784 4.235320 2.797064 5.293330 2.184624 6.547484 1.110543 6.328040 2.179545 2.803039 4.485157 2.599443 3.099009 5.557230 5.239912 2.543323 3.099788 1.777050 0.000000 9.278361 8.202537 5.672573 7.852185 5.276394 4.241833 6.698043 2.807440 7.640414 2.178891 7.074050 1.109063 2.181826 5.155356 4.437345 4.775753 7.037577 6.937015 2.577161 3.148146 3.092650 2.531351 0.000000 8.954435 8.257368 5.215595 7.155096 5.254534 4.239272 6.688385 2.797313 7.440074 2.177374 6.583869 1.108757 2.181418 5.391912 4.790262 4.444048 7.280945 6.791980 3.115855 2.582625 2.532732 3.092699 1.774549 0.000000 10.152613 9.969517 6.895020 8.859784 6.686989 5.300106 7.861133 4.276055 8.872567 2.840711 8.213484 2.197720 1.106294 7.047876 5.521798 5.173783 8.379593 7.656625 4.808959 4.467188 2.608577 3.167009 3.107970 2.546941 0.000000 11.119232 10.466892 7.570178 9.606764 7.338580 6.083394 8.674883 4.773715 9.646334 3.537186 8.955755 2.202719 1.105257 7.444080 6.276027 6.244883 9.109946 8.673936 4.932352 4.940957 3.812042 3.818591 2.528870 2.528098 1.786465 0.000000 10.442813 9.925640 7.250731 9.436940 6.705938 5.303665 7.870974 4.284304 9.043958 2.843149 8.615571 2.198957 1.106417 6.869153 5.217964 5.464464 8.169199 7.787814 4.478216 4.820026 3.159198 2.618802 2.548782 3.108477 1.786063 1.786679 0.000000 1.4047683 0.2035407 0.2019976 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 31688 LenC2= 5656 LenP2D= 18093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.71D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1420.74182260488 -1420.14425457709 0.597568027790 -1420.87346701558 -0.729212438485 -1420.98602775847 -0.112560742895 -1421.03197288249 -0.045945124018 -1421.08672440518 -0.054751522693 -1421.08926098615 -0.002536580972 -1421.08950073686 -0.000239750707 -1421.08951166883 -0.000010931966 -1421.08951461478 -0.000002945955 -1421.08974595051 -0.000231335731 -1421.08974535715 0.000000593362 -1421.08974614291 -0.000000785755 -1421.08974617743 -0.000000034524 -1421.08974620643 -0.000000028997 -1421.08974620767 -0.000000001239 -1421.08974620767 -0.000000000006 -1421.08974620766 0.000000000015 -1421.08974621 18 1.417127530109e+03 -5.403484638870e+03 1.540818938046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33284509e+00 -1.69688031e+00 3.21091671e-02 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 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031145399 -0.004042846 -0.028429634 0.015623320 -0.008552801 0.040596015 -0.010964727 0.029280952 -0.001186687 0.008448099 0.024196565 -0.004316841 -0.019508049 -0.030871706 0.001431410 -0.002401634 0.008421019 0.003116764 0.002434309 -0.018609929 0.001686843 -0.001962677 -0.003195977 -0.004102661 -0.023584237 -0.012379359 -0.018119621 0.002377436 0.004500867 0.007886346 0.004814387 0.019794778 0.002359692 -0.001201631 -0.002993935 -0.004078078 -0.005932201 0.002544177 0.001265507 -0.000133084 -0.001053986 0.007022781 0.000283663 -0.007303127 0.001253292 0.002869046 0.000102176 -0.007039891 0.003025536 -0.002923171 0.002522318 0.001332604 0.002118294 -0.004483534 -0.001068684 -0.001103522 0.007985922 0.003149630 0.005600096 0.000130904 -0.000039972 0.001364615 -0.007709799 -0.002385766 -0.008048076 -0.000461466 0.001456879 -0.000924771 0.007886432 0.002861748 0.007255672 0.000695479 -0.000924402 0.001107859 -0.007189400 -0.007357411 0.002706821 0.001489858 -0.002357580 -0.006990688 -0.000211952 0.040596015 0.010881357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.10822446728 -1421.10823943393 -0.000014966654 -1421.10823516733 0.000004266598 -1421.10824075406 -0.000005586729 -1421.10824103799 -0.000000283929 -1421.10824104675 -0.000000008765 -1421.10824105016 -0.000000003409 -1421.10824105021 -0.000000000046 -1421.10824105025 -0.000000000036 -1421.10824105 9 1.416048812814e+03 -5.347699882466e+03 1.513702401115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.11702 0.18386 -0.07686 0.05942 -0.05677 -0.06515 0.33301 0.26300 0.49779 -0.57347 -0.80000 -0.29708 0.62139 -0.22301 0.98470 -0.18763 0.00408 -0.14905 0.62937 0.31262 -1.52973 -1.20753 -0.20173 0.43227 0.42859 0.06029 0.04910 -0.03154 -0.16118 -0.62845 -0.03396 -0.15238 0.08991 0.01244 0.08997 0.00528 0.00138 -0.00130 0.00282 -0.00685 -0.00171 -0.00677 -0.00940 -0.00786 0.02706 0.02565 0.05662 -0.07781 0.05564 -0.09655 0.04775 -0.00869 0.00313 -0.00429 -0.00137 -0.00190 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74386 1.22398 0.97494 1.01049 1.09501 0.91851 1.79122 1.80329 1.79230 0.22826 0.22709 0.22821 0.77629 0.93245 0.78982 0.71968 0.94815 0.72505 0.74386 1.22398 0.97480 1.01116 1.09166 0.91944 1.79979 1.80293 1.78391 0.22761 0.22738 0.22931 0.88495 0.92478 0.67799 0.89647 0.96006 0.56979 1.13248 0.85916 0.96077 0.90060 1.06570 1.08427 1.23979 0.24770 0.28963 0.43463 1.13257 0.85908 0.98621 0.84339 1.24508 1.11408 1.00662 0.38706 0.23897 0.34334 1.17451 0.81396 0.74882 0.57694 0.90681 0.66146 0.95630 0.00654 -0.00640 0.18126 1.17428 0.81418 0.72621 0.62655 0.85339 0.91109 0.90508 0.04432 0.19024 0.17373 1.17426 0.81416 0.72626 0.61383 0.83214 0.91022 0.93988 0.00624 0.16185 0.24020 1.17428 0.81423 0.72301 0.62616 0.85568 0.91365 0.89104 0.04279 0.17676 0.14716 1.17470 0.81372 0.71562 0.90261 0.81277 0.92111 0.70943 0.13481 0.17126 0.15682 1.17431 0.81424 0.72461 0.61491 0.85819 0.90015 0.89275 0.04562 0.16410 0.16527 1.17461 0.81404 0.79994 0.18904 0.79786 0.89745 0.74863 0.07502 0.04042 0.14834 1.17431 0.81428 0.72434 0.60893 0.85392 0.90334 0.89329 0.04842 0.17755 0.16001 1.17426 0.81436 0.72482 0.68518 0.87909 0.91508 0.90591 0.15953 0.22600 0.21025 0.51447 0.22509 0.50988 0.27929 0.51028 0.26973 0.50672 0.20882 0.50584 0.22997 0.51308 0.29805 0.51140 0.25710 0.51331 0.29228 0.51354 0.30111 0.51411 0.28971 0.51377 0.28419 0.51082 0.27771 0.51115 0.26970 0.51093 0.28008 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 Cl Cl O O C C C C C C C C C H H H H H H H H H H H H H H 0.071409 0.050131 -0.214734 -0.156401 -0.020210 -0.419078 -0.419035 -0.364751 -0.512849 -0.354155 0.314656 -0.358392 -0.694475 0.260441 0.210829 0.219996 0.284462 0.264193 0.188868 0.231492 0.194409 0.185352 0.196177 0.202042 0.211472 0.219155 0.208994 0.00000 -1.47450492e+00 -1.73296565e+00 -3.02865006e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7478 -4.4048 -0.0077 5.7834 -103.8266 -97.6190 -91.2353 -7.1902 -0.3822 0.8507 -6.2663 -0.0587 6.3249 -7.1902 -0.3822 0.8507 -151.6040 9.2911 -3.4498 -51.6469 -2.8085 1.3055 -32.5549 9.9429 1.8511 4.9425 -6377.3718 -557.7262 -494.1095 51.7617 -36.9151 63.5724 9.7925 0.2282 1.4053 -1164.8727 -1107.0173 -177.1124 11.5661 6.0550 31.9600 0 -1421.1082411 7.901E-9 1.285E-4 -4.6588163,-0.0436226,4.7024389,-5.3457529,-0.2841878,0.6324492 C01 [X(C9H14Cl2O2)] -1.4745049 -1.7329656 -0.0030287 @ -0.000235878 0.000013385 0.000231219 0.000037733 -0.000044409 0.000291990 0.000066534 0.000087180 -0.000013519 0.000145114 0.000307042 -0.000076907 0.000001099 -0.000017994 -0.000054990 -0.000021489 -0.000030811 -0.000014779 -0.000186708 -0.000091007 0.000177644 0.000004913 0.000013538 0.000023678 0.000530425 0.000004436 -0.000675394 -0.000012494 -0.000014469 -0.000006384 -0.000323873 -0.000179812 0.000165234 0.000018570 0.000006890 0.000026058 -0.000037051 -0.000004315 -0.000012241 -0.000012753 -0.000024202 0.000037135 0.000006693 -0.000019710 0.000008681 0.000005839 0.000019211 -0.000025988 0.000031725 -0.000037314 -0.000041907 0.000010299 0.000010325 -0.000063566 -0.000006869 -0.000013160 0.000030798 0.000008587 0.000024745 -0.000003398 0.000006320 0.000019105 -0.000025485 -0.000005226 -0.000030191 -0.000001049 0.000002846 -0.000015290 0.000030792 0.000005871 0.000025432 0.000000016 -0.000000993 0.000012341 -0.000026315 -0.000030845 0.000013001 0.000018571 -0.000008390 -0.000033947 0.000000105 211.0010999999999 AuxInfo=1/0/N:13,12,10,8,6,7,5,11,9,1,2,4,3/E:(10,11)/CRV:8.3,12.1/rA:27ClClOO1CCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s2s7;s8;s3s4s9;s10;s12;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000107062 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.0010999999999 0 1 AuxInfo=1/0/N:13,12,10,8,6,7,5,11,9,1,2,4,3/E:(10,11)/CRV:8.3,12.1/rA:27ClClOO1CCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s2s7;s8;s3s4s9;s10;s12;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27971.inp" -scrdir="/scratch/" chk=000107062-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 000107062 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 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 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 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| 0.000745 0.000142 0.034589 0.009889 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.471491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.8404653811 174 392 174 59 59 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 27 27 27 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 0 211.0010999999999 AuxInfo=1/0/N:13,12,10,8,6,7,5,11,9,1,2,4,3/E:(10,11)/CRV:8.3,12.1/rA:27ClClOO1CCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s2s7;s8;s3s4s9;s10;s12;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054876 0.000000 3.939191 3.458838 0.000000 3.219224 3.465852 2.329568 0.000000 4.069864 3.333735 1.518712 3.591339 0.000000 5.193854 4.842222 2.469740 4.698034 1.526901 0.000000 2.834796 2.805475 2.413156 3.632197 1.548160 2.602048 0.000000 6.485429 5.744706 3.036978 5.320227 2.568441 1.544903 3.976918 0.000000 1.847802 1.894133 2.382986 2.521080 2.402827 3.758343 1.526624 4.909078 0.000000 7.673181 7.215117 4.420336 6.626261 3.940034 2.568947 5.170909 1.544613 6.243828 0.000000 2.827459 2.767974 1.404769 1.233387 2.407363 3.624720 2.445133 4.417861 1.555541 5.774777 0.000000 8.984649 8.268530 5.421670 7.546353 5.145269 3.953579 6.517000 2.577116 7.463245 1.545701 6.818539 0.000000 10.201694 9.696887 6.802965 8.892084 6.481167 5.143228 7.745172 3.955754 8.783856 2.574299 8.177516 1.543706 0.000000 4.646157 3.090779 2.106730 4.050348 1.106031 2.190048 2.202030 2.779984 2.841495 4.244652 2.922907 5.256711 6.674794 0.000000 5.557313 5.164130 3.423498 5.585056 2.145140 1.109969 2.811500 2.185623 4.215980 2.827392 4.433018 4.260240 5.291440 2.574093 0.000000 5.038674 5.324947 2.671689 4.621488 2.155191 1.108033 2.831232 2.186773 3.901673 2.790519 3.670088 4.241496 5.251303 3.089435 1.782028 0.000000 3.290701 2.848281 3.367930 4.571366 2.224571 3.134822 1.099880 4.491110 2.199645 5.628159 3.397459 6.977476 8.173836 2.478000 2.969394 3.542427 0.000000 2.842106 3.762422 2.863416 3.947836 2.186047 2.695229 1.105311 4.194082 2.155368 5.149245 2.889474 6.596794 7.682227 3.093725 2.862397 2.500739 1.797275 0.000000 6.885739 5.646286 3.458796 5.738862 2.820557 2.181784 4.268384 1.109905 5.172469 2.180585 4.797417 2.804157 4.246878 2.580455 2.521052 3.100583 4.587210 4.713722 0.000000 6.436496 5.731560 2.653247 4.746933 2.782926 2.173880 4.248418 1.106763 4.871011 2.182665 4.044649 2.817864 4.251772 3.036786 3.093471 2.549201 4.947416 4.486833 1.777492 0.000000 7.561630 7.537526 4.516513 6.547245 4.217760 2.801956 5.289960 2.180455 6.321853 1.109925 5.784099 2.178118 2.795769 4.765285 3.171705 2.565334 5.871100 5.053839 3.096324 2.531935 0.000000 7.934731 7.467146 5.028817 7.294784 4.235320 2.797063 5.293330 2.184624 6.547484 1.110543 6.328039 2.179546 2.803040 4.485157 2.599442 3.099008 5.557230 5.239913 2.543323 3.099788 1.777050 0.000000 9.278361 8.202536 5.672573 7.852186 5.276393 4.241833 6.698042 2.807440 7.640413 2.178891 7.074050 1.109063 2.181827 5.155356 4.437346 4.775752 7.037577 6.937016 2.577161 3.148146 3.092650 2.531351 0.000000 8.954434 8.257368 5.215595 7.155096 5.254533 4.239272 6.688384 2.797313 7.440073 2.177373 6.583869 1.108757 2.181418 5.391911 4.790262 4.444047 7.280944 6.791980 3.115855 2.582624 2.532731 3.092699 1.774549 0.000000 10.152613 9.969517 6.895020 8.859785 6.686989 5.300107 7.861133 4.276055 8.872567 2.840712 8.213484 2.197720 1.106294 7.047877 5.521799 5.173783 8.379593 7.656626 4.808960 4.467188 2.608578 3.167010 3.107970 2.546941 0.000000 11.119233 10.466892 7.570179 9.606765 7.338580 6.083395 8.674883 4.773716 9.646334 3.537186 8.955755 2.202719 1.105257 7.444080 6.276027 6.244883 9.109946 8.673936 4.932353 4.940957 3.812042 3.818592 2.528870 2.528098 1.786465 0.000000 10.442813 9.925639 7.250731 9.436940 6.705937 5.303665 7.870974 4.284304 9.043957 2.843148 8.615571 2.198957 1.106416 6.869153 5.217964 5.464464 8.169198 7.787815 4.478216 4.820025 3.159198 2.618802 2.548782 3.108477 1.786064 1.786679 0.000000 C9H14Cl2O2 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 0 211.0010999999999 AuxInfo=1/0/N:13,12,10,8,6,7,5,11,9,1,2,4,3/E:(10,11)/CRV:8.3,12.1/rA:27ClClOO1CCCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s2s7;s8;s3s4s9;s10;s12;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4047685 0.2035407 0.2019976 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= 6555 NPrTT= 31688 LenC2= 5656 LenP2D= 18093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.71D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1420.77586573579 -1420.07941248658 0.696453249214 -1420.79024706017 -0.710834573594 -1421.09490005889 -0.304652998718 -1421.09945843808 -0.004558379187 -1421.10679105954 -0.007332621466 -1421.10778479875 -0.000993739205 -1421.10802010248 -0.000235303736 -1421.10805086021 -0.000030757725 -1421.10806837769 -0.000017517483 -1421.10825790787 -0.000189530177 -1421.10825800172 -0.000000093848 -1421.10825798433 0.000000017388 -1421.10825810709 -0.000000122763 -1421.10825815620 -0.000000049110 -1421.10825815654 -0.000000000340 -1421.10825815656 -0.000000000017 -1421.10825815661 -0.000000000055 -1421.10825816 18 1.416048713325e+03 -5.347699682604e+03 1.513702245741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595613. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.08D-15 1.19D-09 XBig12= 1.46D+02 4.31D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.08D-15 1.19D-09 XBig12= 7.73D+01 2.57D+00. 81 vectors produced by pass 2 Test12= 8.08D-15 1.19D-09 XBig12= 2.80D-01 1.20D-01. 81 vectors produced by pass 3 Test12= 8.08D-15 1.19D-09 XBig12= 1.89D-04 1.67D-03. 47 vectors produced by pass 4 Test12= 8.08D-15 1.19D-09 XBig12= 3.10D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 8.08D-15 1.19D-09 XBig12= 2.32D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 8.08D-15 1.19D-09 XBig12= 6.62D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.140 -6.136 107.043 -0.260 3.446 104.086 210.739 -21.493 202.710 1.393 10.488 182.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT812.600S Thu Aug 3 16:32:53 2017 -100.72597 -100.72423 -18.82785 -18.78485 -10.05579 -10.05253 -9.99340 -9.95184 -9.92205 -9.90342 -9.89814 -9.89544 -9.88492 -9.20471 -9.20278 -7.03120 -7.02906 -7.01665 -7.01598 -7.01494 -7.01431 -1.03048 -0.96585 -0.84376 -0.76589 -0.75979 -0.72941 -0.70245 -0.65904 -0.61228 -0.58058 -0.55348 -0.52354 -0.52094 -0.49056 -0.45289 -0.43920 -0.42955 -0.41891 -0.40253 -0.39858 -0.39137 -0.38420 -0.36904 -0.36059 -0.34873 -0.34297 -0.33533 -0.32086 -0.30473 -0.30039 -0.29448 -0.29005 -0.28964 -0.28368 -0.27968 -0.27829 -0.27249 -0.24771 -0.10321 -0.07256 -0.00682 0.02439 0.06441 0.07325 0.08586 0.09128 0.09524 0.09724 0.11073 0.12558 0.13263 0.13723 0.15075 0.15651 0.15920 0.16616 0.17397 0.17599 0.18675 0.19507 0.20718 0.21873 0.22392 0.22846 0.23076 0.24545 0.25868 0.26694 0.27313 0.28024 0.29629 0.29848 0.31104 0.32388 0.32546 0.32840 0.34716 0.35289 0.36566 0.37222 0.38445 0.40940 0.41599 0.43568 0.44887 0.45517 0.46994 0.47806 0.48745 0.49451 0.52016 0.53064 0.57439 0.61464 0.64566 0.65853 0.69149 0.70301 0.70892 0.72468 0.72647 0.75867 0.79631 0.81867 0.82920 0.86538 0.86907 0.89843 0.92720 0.93395 0.95039 0.97861 0.98270 0.98803 1.00949 1.02226 1.04497 1.07532 1.07876 1.09433 1.11717 1.13795 1.14038 1.17087 1.18289 1.20260 1.25006 1.28296 1.37600 1.49990 1.62843 1.74013 5.85598 5.87772 5.88032 5.88747 5.89961 5.90564 8.67341 8.73856 22.35862 22.45044 22.49106 22.53529 22.58635 22.61049 22.63121 22.66033 22.67200 41.48164 41.52536 217.55177 217.62909 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 Cl Cl O O C C C C C C C C C H H H H H H H H H H H H H H 0.071417 0.050143 -0.214817 -0.156419 -0.019990 -0.419036 -0.419011 -0.364732 -0.512945 -0.354100 0.314708 -0.358369 -0.694455 0.260352 0.210824 0.219977 0.284452 0.264180 0.188849 0.231477 0.194379 0.185329 0.196155 0.202023 0.211459 0.219161 0.208989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O C C C C C C C C C 0.071417 0.050143 -0.214817 -0.156419 0.240362 0.011765 0.129621 0.055595 -0.512945 0.025608 0.314708 0.039809 -0.054847 0.00000 1.41608430e+00 -1.29138093e+00 1.22660827e+00 1.54139562e+02 -6.13552834e+00 1.07043462e+02 -2.60451849e-01 3.44599279e+00 1.04086278e+02 -6.6594 -0.9977 0.0025 0.0027 0.0030 11.9658 29.9968 46.1835 51.0411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9833 46.1320 50.9047 88.7333 105.6719 124.2415 136.3497 160.5805 185.2500 197.7360 216.5549 231.5722 285.4624 309.3988 342.5876 391.1211 458.4790 477.7281 531.5006 560.4757 610.4437 669.5848 722.9813 725.5314 750.4160 810.2540 844.7656 889.5759 894.3860 934.3751 983.3823 992.8276 1030.0391 1046.5676 1056.1567 1080.2276 1082.6836 1120.7323 1128.0460 1150.3527 1189.3678 1206.8497 1234.3493 1259.4695 1273.6208 1289.1885 1292.7645 1307.7631 1311.9125 1340.5922 1357.3657 1370.7452 1390.2347 1437.5993 1447.1587 1464.5935 1469.7519 1477.4381 1479.8113 1488.0430 1716.5893 2953.7461 2967.1022 2970.1179 2973.5660 2974.4354 2996.1658 3015.5509 3023.1837 3027.3140 3035.5347 3054.9643 3070.2327 3074.0580 3117.5008 5.3943 4.8845 1.7091 3.6910 4.4697 1.9740 3.3536 10.7770 7.3093 3.4484 9.3021 1.1190 9.1470 3.4009 3.0314 5.9713 3.0979 2.9909 5.8003 5.9273 4.3171 6.9983 4.4967 1.1420 1.2144 2.4767 1.6091 4.1785 2.4169 1.4029 1.6154 4.4607 3.5783 2.4623 3.7043 2.0250 2.4768 2.5156 4.2285 1.9386 1.4344 1.4321 1.2837 1.2547 1.3252 1.0554 1.1506 1.3538 1.1983 1.4165 1.6118 1.7010 1.2172 1.0892 1.0831 1.0680 1.0743 1.0430 1.0704 1.0874 12.9805 1.0590 1.0613 1.0595 1.0369 1.0636 1.0962 1.0901 1.0929 1.0754 1.0911 1.1024 1.1009 1.0992 1.1010 0.0029 0.0061 0.0026 0.0171 0.0294 0.0180 0.0367 0.1637 0.1478 0.0794 0.2570 0.0354 0.4392 0.1918 0.2096 0.5382 0.3837 0.4022 0.9654 1.0970 0.9478 1.8486 1.3848 0.3542 0.4029 0.9580 0.6766 1.9482 1.1391 0.7216 0.9204 2.5906 2.2369 1.5890 2.4345 1.3922 1.7106 1.8616 3.1702 1.5115 1.1955 1.2289 1.1524 1.1726 1.2665 1.0335 1.1330 1.3642 1.2151 1.4999 1.7496 1.8831 1.3861 1.3263 1.3365 1.3498 1.3673 1.3414 1.3811 1.4186 22.5359 5.4435 5.5049 5.5065 5.4021 5.5441 5.7981 5.8407 5.8850 5.8066 5.9233 6.0616 6.1141 6.1202 6.3043 0.6317 1.1091 0.0542 0.0974 0.4523 0.2621 0.0345 4.1783 1.3175 0.1215 1.4308 0.0008 1.1977 1.4315 0.2801 4.2453 2.2603 4.1526 31.0114 33.3274 5.7437 17.2628 18.9809 21.8531 5.3193 19.8405 13.0049 74.9505 57.5526 24.8377 20.4413 16.3209 96.7090 7.4770 18.8959 5.0457 2.9561 29.1267 89.0667 19.7533 2.0735 1.5479 9.4172 0.5156 3.0896 1.0161 4.8869 4.1562 5.6427 12.6434 1.4318 7.0146 11.7971 4.3769 14.4476 0.1357 1.0559 12.5408 4.6679 20.6773 280.9367 10.8078 6.0527 9.7617 39.3474 88.8881 6.7328 0.1828 15.5363 5.1344 9.4411 57.0858 100.1638 50.6489 3.6343 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.10 0.04 -0.13 0.06 0.00 0.05 -0.14 -0.04 0.12 -0.02 -0.01 -0.01 -0.15 -0.04 -0.01 -0.19 -0.02 -0.02 -0.11 -0.04 0.00 -0.13 -0.01 0.01 -0.01 -0.01 -0.03 -0.02 0.01 0.07 -0.05 -0.02 -0.03 0.12 0.03 -0.07 0.29 0.05 -0.03 -0.15 -0.04 -0.01 -0.23 -0.06 -0.01 -0.22 0.02 -0.08 -0.10 -0.07 0.03 -0.15 -0.02 0.07 -0.13 0.00 -0.05 -0.15 -0.02 -0.13 -0.04 0.03 0.03 -0.02 0.00 0.10 0.12 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