Gaussian 09 GINC-KIMIK2019 CBGUSER 000259842 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.07259999999985 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,9,8,16,6,10,5,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s3s4s6;s5;s4s5;s1s6;s6;s8;s8;s10;s11;s2s14s15;s12;s13;s17s18;s9;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1338.inp" -scrdir="/scratch/" chk=000259842.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 000259842 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 6 6 8 8 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 10 16 5 7 7 9 8 9 7 10 11 12 13 20 14 15 21 17 22 18 23 16 24 16 25 19 26 19 27 28 1.7095 1.7211 1.4054 1.4234 1.3275 1.4075 1.4513 1.3825 1.4536 1.4072 1.4096 1.4066 1.4066 1.0772 1.3994 1.3934 1.0941 1.3966 1.0891 1.3958 1.0909 1.3948 1.0924 1.3998 1.0908 1.3988 1.0896 1.3991 1.0894 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 3 3 8 7 7 10 3 3 4 5 5 12 4 4 5 1 1 6 6 6 15 8 8 17 8 8 18 10 10 16 11 11 16 2 2 14 12 12 19 13 13 19 17 17 18 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 9 8 9 9 10 11 11 4 6 6 12 13 13 5 20 20 6 14 14 15 21 21 17 22 22 18 23 23 16 24 24 16 25 25 14 15 15 19 26 26 19 27 27 18 28 28 104.6765 106.5838 116.355 107.9587 135.6859 121.5791 119.4452 118.9756 111.6656 114.9377 133.3885 119.6494 120.5028 119.8475 109.1151 120.6912 130.1934 120.357 118.4933 121.1486 120.6458 119.1518 120.2023 119.7808 120.2422 119.9768 119.9112 119.5993 120.4895 118.255 120.6632 121.0818 118.8656 120.6396 120.4947 118.9162 118.9751 122.1087 120.2773 119.7683 119.9544 120.1742 119.8445 119.9812 120.009 119.9932 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 9 9 7 7 3 3 9 9 3 3 8 8 10 10 11 11 7 7 11 11 7 7 10 10 5 5 13 13 5 5 12 12 1 1 6 6 6 6 21 21 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 7 7 7 7 9 9 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 9 4 6 3 6 5 20 12 13 12 13 4 20 4 20 3 4 3 4 1 14 1 14 15 21 15 21 17 22 17 22 18 23 18 23 16 24 16 24 16 25 16 25 19 26 19 26 19 27 19 27 2 15 2 15 2 14 2 14 18 28 18 28 17 28 17 28 179.7564 -0.0422 0.1377 179.2353 -0.1737 -179.0477 0.1434 -179.6867 169.2084 -10.9978 -11.0658 168.7279 -0.0591 179.7497 -179.8007 0.008 154.4526 -26.7015 -25.6881 153.1578 -0.8316 179.5502 179.3084 -0.3097 -179.6785 0.3613 0.1845 -179.7757 179.7109 -0.4385 -0.0842 179.7663 -179.7532 0.1426 0.0402 179.936 -179.4335 0.5678 0.1917 -179.8071 0.0519 179.9338 -179.9884 -0.1065 0.0637 -179.9692 -179.7873 0.1798 0.0247 179.9522 -179.8701 0.0574 -179.9884 0.0543 0.0103 -179.9469 179.8676 -0.1751 -0.0144 179.9428 0.0012 -179.9921 -179.9659 0.0408 -0.0456 179.9477 -179.9731 0.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 49879 LenC2= 8196 LenP2D= 26295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.52D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.01104 0.01808 0.01823 0.01841 0.01876 0.01993 0.02017 0.02055 0.02058 0.02075 0.02086 0.02100 0.02102 0.02113 0.02118 0.02119 0.02121 0.02125 0.02127 0.02131 0.02146 0.02362 0.04344 0.05043 0.14464 0.15835 0.16000 0.16000 0.16001 0.16001 0.16002 0.16011 0.16021 0.16315 0.21869 0.22006 0.22015 0.22808 0.23513 0.24377 0.24749 0.25000 0.25021 0.25041 0.25460 0.27031 0.27558 0.32729 0.34099 0.34434 0.34626 0.34712 0.34789 0.34869 0.34887 0.34912 0.35078 0.36441 0.38089 0.38371 0.39522 0.41130 0.41351 0.41614 0.41750 0.43208 0.44141 0.44875 0.44927 0.45535 0.45912 0.45982 0.46297 0.47022 0.48167 0.49566 0.56619 RFO step: Lambda=-1.26671892D-08. 1 2 0.00119456 0.00000062 0.00000040 0.00000012 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 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 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 3.42312 3.43334 2.67672 2.70906 2.52262 2.65019 2.75589 2.63276 2.75697 2.69360 2.70110 2.69120 2.68914 2.05288 2.66454 2.65412 2.06506 2.66119 2.07039 2.66378 2.06799 2.65605 2.06440 2.66306 2.06541 2.67550 2.06994 2.67342 2.07002 2.06977 1.83404 1.85078 2.06896 1.85981 2.35442 2.17426 2.06803 2.04089 1.94923 2.02551 2.30844 2.09393 2.11228 2.07697 1.93093 2.10592 2.24634 2.14120 2.01748 2.12451 2.13447 2.06181 2.08690 2.10121 2.09363 2.08834 2.10005 2.08173 2.10141 2.07664 2.09454 2.11201 2.06809 2.10822 2.10687 2.07557 2.08585 2.12177 2.09997 2.08857 2.09464 2.10092 2.08850 2.09376 2.08725 2.09744 2.09850 -3.14094 0.00010 -0.00014 -3.14088 0.00011 3.14067 -0.00004 3.14128 -3.13798 0.00380 0.00435 -3.13706 -0.00004 -3.14133 3.14087 -0.00042 -3.13372 0.00895 0.00810 -3.13243 0.00087 -3.14117 -3.14094 0.00020 3.14117 -0.00009 -0.00022 -3.14148 -3.14123 0.00059 0.00018 -3.14118 3.14134 0.00004 -0.00006 -3.14137 3.14121 -0.00033 0.00003 -3.14151 -0.00001 -3.14146 3.14125 -0.00020 -0.00018 -3.14158 3.14118 -0.00022 -0.00004 -3.14148 3.14126 -0.00018 3.14136 -0.00028 -0.00029 3.14126 -3.14137 0.00027 0.00008 -3.14147 0.00007 -3.14149 3.14147 -0.00009 0.00004 -3.14158 3.14148 -0.00015 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00006 -0.00007 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00007 0.00007 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00000 0.00005 -0.00002 -0.00002 -0.00001 -0.00049 -0.00049 -0.00053 -0.00053 -0.00001 -0.00002 0.00002 0.00001 0.00032 0.00040 0.00035 0.00043 0.00007 0.00008 0.00004 0.00005 -0.00006 -0.00003 -0.00003 0.00000 -0.00005 -0.00006 -0.00004 -0.00006 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00005 -0.00004 -0.00005 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00008 0.00010 -0.00002 -0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00008 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00007 0.00003 0.00004 0.00005 -0.00006 0.00001 0.00002 -0.00013 0.00011 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00006 -0.00006 -0.00004 0.00010 -0.00005 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00017 0.00014 0.00003 -0.00002 0.00001 0.00001 -0.00006 -0.00007 0.00013 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00008 -0.00006 0.00009 -0.00002 -0.00008 0.00005 0.00004 0.00013 -0.00121 -0.00126 -0.00125 -0.00129 0.00002 -0.00008 0.00005 -0.00005 -0.00069 -0.00082 -0.00073 -0.00086 -0.00013 -0.00007 -0.00009 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00009 -0.00015 -0.00005 -0.00011 0.00007 0.00003 0.00002 -0.00001 0.00007 0.00006 0.00001 0.00001 0.00004 0.00004 0.00006 0.00005 0.00004 -0.00001 0.00010 0.00004 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00003 0.00001 0.00004 -0.00003 -0.00006 -0.00003 -0.00006 0.00000 -0.00002 0.00005 0.00003 -0.00002 0.00000 0.00000 0.00002 3.42320 3.43345 2.67670 2.70904 2.52257 2.65022 2.75591 2.63274 2.75700 2.69357 2.70109 2.69117 2.68913 2.05287 2.66453 2.65416 2.06505 2.66119 2.07038 2.66377 2.06798 2.65608 2.06436 2.66299 2.06539 2.67548 2.06994 2.67341 2.07002 2.06977 1.83402 1.85078 2.06890 1.85984 2.35445 2.17431 2.06797 2.04090 1.94925 2.02538 2.30856 2.09391 2.11228 2.07700 1.93089 2.10589 2.24640 2.14114 2.01744 2.12461 2.13442 2.06184 2.08692 2.10120 2.09365 2.08834 2.10003 2.08173 2.10142 2.07647 2.09468 2.11204 2.06807 2.10823 2.10689 2.07550 2.08578 2.12190 2.09996 2.08858 2.09464 2.10092 2.08851 2.09376 2.08726 2.09743 2.09850 -3.14103 0.00004 -0.00005 -3.14089 0.00003 3.14072 0.00000 3.14141 -3.13919 0.00254 0.00311 -3.13835 -0.00003 -3.14142 3.14092 -0.00047 -3.13441 0.00812 0.00737 -3.13329 0.00074 -3.14124 -3.14103 0.00017 3.14121 -0.00007 -0.00021 -3.14149 -3.14133 0.00044 0.00013 -3.14129 3.14141 0.00007 -0.00004 -3.14138 3.14127 -0.00027 0.00005 -3.14150 0.00003 -3.14142 3.14130 -0.00015 -0.00014 -3.14159 3.14127 -0.00018 -0.00003 -3.14150 3.14131 -0.00015 3.14136 -0.00025 -0.00028 3.14130 -3.14140 0.00021 0.00005 -3.14153 0.00007 -3.14151 3.14152 -0.00006 0.00002 -3.14159 3.14148 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.005095 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.917216e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 6 6 6 8 8 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 10 16 5 7 7 9 8 9 7 10 11 12 13 20 14 15 21 17 22 18 23 16 24 16 25 19 26 19 27 28 1.8114 1.8168 1.4165 1.4336 1.3349 1.4024 1.4584 1.3932 1.4589 1.4254 1.4294 1.4241 1.423 1.0863 1.41 1.4045 1.0928 1.4082 1.0956 1.4096 1.0943 1.4055 1.0924 1.4092 1.093 1.4158 1.0954 1.4147 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 3 3 8 7 7 10 3 3 4 5 5 12 4 4 5 1 1 6 6 6 15 8 8 17 8 8 18 10 10 16 11 11 16 2 2 14 12 12 19 13 13 19 17 17 18 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 9 8 9 9 10 11 11 4 6 6 12 13 13 5 20 20 6 14 14 15 21 21 17 22 22 18 23 23 16 24 24 16 25 25 14 15 15 19 26 26 19 27 27 18 28 28 105.0829 106.0417 118.5428 106.5591 134.8981 124.5758 118.4897 116.9346 111.6824 116.0534 132.2641 119.9732 121.025 119.0018 110.634 120.6602 128.7058 122.6817 115.593 121.7254 122.2963 118.1333 119.5704 120.3904 119.9564 119.6532 120.3238 119.2742 120.402 118.9824 120.0085 121.0091 118.493 120.7922 120.7148 118.9212 119.5104 121.5683 120.3196 119.6662 120.0142 120.374 119.6623 119.9638 119.5904 120.1743 120.2353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 9 9 7 7 3 3 9 9 3 3 8 8 10 10 11 11 7 7 11 11 7 7 10 10 5 5 13 13 5 5 12 12 1 1 6 6 6 6 21 21 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 7 7 7 7 9 9 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 8 9 4 6 3 6 5 20 12 13 12 13 4 20 4 20 3 4 3 4 1 14 1 14 15 21 15 21 17 22 17 22 18 23 18 23 16 24 16 24 16 25 16 25 19 26 19 26 19 27 19 27 2 15 2 15 2 14 2 14 18 28 18 28 17 28 17 -179.9628 0.0059 -0.0078 -179.959 0.0062 179.947 -0.0022 179.982 -179.793 0.2176 0.2493 -179.7401 -0.0025 -179.9852 179.9587 -0.024 -179.5487 0.5125 0.464 -179.4748 0.0501 -179.9757 -179.9625 0.0117 179.9759 -0.0054 -0.0123 -179.9936 -179.9795 0.034 0.0101 -179.9765 179.9858 0.0021 -0.0037 -179.9873 179.9779 -0.0192 0.002 -179.995 -0.0008 -179.9923 179.9802 -0.0113 -0.0102 -179.9992 179.9763 -0.0126 -0.0026 -179.9937 179.9809 -0.0103 179.9866 -0.0161 -0.0164 179.9809 -179.9872 0.0154 0.0043 -179.993 0.0039 -179.9941 179.9928 -0.0052 0.0025 -179.9995 179.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.07259999999985 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,9,8,16,6,10,5,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s3s4s6;s5;s4s5;s1s6;s6;s8;s8;s10;s11;s2s14s15;s12;s13;s17s18;s9;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356604 0.000000 4.384390 6.676654 0.000000 2.982341 6.949455 2.276777 0.000000 4.987048 8.005075 1.405375 2.273079 0.000000 2.708126 4.508824 2.425636 2.554662 3.590599 0.000000 3.041608 5.962205 1.423418 1.327530 2.239389 1.453565 0.000000 6.395196 9.067981 2.427356 3.714572 1.451252 4.834442 3.602466 0.000000 4.305519 8.139022 2.254918 1.407493 1.382537 3.636707 2.193165 2.624652 0.000000 1.709502 3.981553 3.698994 3.150600 4.712379 1.407159 2.497036 6.039845 4.456483 0.000000 4.007590 3.984587 2.803834 3.728958 4.161861 1.409640 2.472748 5.140510 4.574978 2.426732 0.000000 7.326884 10.381133 3.712522 4.485544 2.470687 6.042672 4.703099 1.406595 3.153765 7.181096 6.446408 0.000000 7.049535 8.969378 2.799549 4.675063 2.481338 5.143983 4.194818 1.406624 3.827297 6.426827 5.120285 2.434444 0.000000 2.676445 2.688756 4.838592 4.533452 5.983996 2.444524 3.781390 7.245104 5.830484 1.399430 2.814140 8.451433 7.472322 0.000000 4.511132 2.693673 4.179345 4.948136 5.548891 2.435366 3.756091 6.500099 5.914303 2.801758 1.393386 7.823991 6.366071 2.445541 0.000000 3.965581 1.721110 5.001477 5.248784 6.304607 2.787720 4.241145 7.414368 6.419271 2.398358 2.405034 8.705232 7.419956 1.394844 1.399806 0.000000 8.661882 11.454722 4.846808 5.861019 3.749613 7.248820 5.976517 2.424934 4.544912 8.440642 7.502014 1.396572 2.800327 9.666038 8.844063 9.818309 0.000000 8.429503 10.198542 4.192211 6.006567 3.756930 6.521942 5.587130 2.425897 5.033668 7.811789 6.403799 2.802723 1.395809 8.826532 7.590767 8.704214 2.423221 0.000000 9.151171 11.375278 5.040846 6.507374 4.251724 7.455877 6.347511 2.800501 5.325395 8.718337 7.486452 2.424260 2.422623 9.834606 8.744720 9.820565 1.398824 1.399144 0.000000 4.873223 9.089852 3.312126 2.165478 2.234776 4.620495 3.208129 3.122009 1.077250 5.299246 5.619756 3.180963 4.466545 6.690667 6.941770 7.377961 4.539055 5.512804 5.544308 0.000000 4.872384 4.855009 2.457736 3.939641 3.785703 2.164913 2.675244 4.525813 4.475962 3.415847 1.094138 5.840474 4.348952 3.908241 2.161604 3.402576 6.782241 5.555938 6.664496 5.533347 0.000000 7.157420 10.655081 4.070926 4.264768 2.692210 6.201030 4.780717 2.169778 2.868025 7.223883 6.785538 1.089146 3.423433 8.556082 8.178858 8.948830 2.157929 3.891860 3.410318 2.549182 6.295758 0.000000 6.631096 8.053194 2.438714 4.600153 2.699030 4.525863 3.837121 2.164404 4.061106 5.814278 4.325265 3.420753 1.090936 6.734440 5.481266 6.567404 3.891242 2.164172 3.414258 4.885976 3.546667 4.322373 0.000000 2.828645 2.848818 5.808449 5.237634 6.876470 3.435479 4.665377 8.180088 6.585858 2.170485 3.906527 9.345378 8.463365 1.092394 3.435849 2.170758 10.591063 9.824935 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74383 1.22402 0.97470 1.00906 1.09632 0.91441 1.80433 1.78433 1.80017 0.22642 0.22819 0.22739 0.95222 0.69643 0.89213 0.92503 0.53995 0.89745 0.74382 1.22404 0.97438 1.00989 1.08870 0.92506 1.78708 1.79950 1.80236 0.22796 0.22713 0.22747 0.73125 0.88734 0.91726 0.60027 0.86278 0.95689 1.13241 0.85920 0.95602 0.90937 0.99816 1.20184 1.21833 0.18821 0.36589 0.45465 1.15983 0.83022 0.89336 0.76137 0.97858 1.06903 0.85835 0.04194 0.16747 0.28606 1.17440 0.81384 0.77591 0.32983 0.82295 0.87774 0.85202 -0.13839 -0.02899 0.22239 1.17424 0.81384 0.75110 0.42118 0.89330 0.91881 0.83733 -0.16535 -0.23321 0.13203 1.17444 0.81383 0.78401 0.32650 0.85075 0.82127 0.85670 -0.06089 0.13693 0.22285 1.17429 0.81384 0.75541 0.44086 0.90661 0.92162 0.80787 -0.14500 -0.15419 0.17101 1.17430 0.81413 0.75846 0.51338 0.84342 0.95365 0.83159 0.12243 0.18298 0.24204 1.17433 0.81380 0.74611 0.68892 0.95918 0.81521 0.83198 0.11999 -0.02241 0.21970 1.17436 0.81397 0.75416 0.55296 0.94722 0.90184 0.77307 0.12272 0.07317 0.21752 1.17434 0.81399 0.75155 0.54745 0.92014 0.93060 0.78000 0.04001 0.18467 0.23171 1.17434 0.81399 0.75163 0.54563 0.95192 0.90569 0.77160 0.14027 0.09830 0.22282 1.17432 0.81401 0.74866 0.50669 0.92922 0.89996 0.81037 0.11484 0.02082 0.20275 1.17433 0.81407 0.75065 0.51140 0.90336 0.93494 0.79867 -0.05207 0.17937 0.21112 1.17438 0.81397 0.75715 0.59617 0.83039 0.92110 0.84522 -0.03947 0.01426 0.22269 1.17438 0.81409 0.75492 0.51766 0.93859 0.91411 0.76937 0.11347 0.01808 0.22401 1.17438 0.81410 0.75486 0.52138 0.92042 0.93271 0.76884 -0.05147 0.16568 0.23149 1.17439 0.81413 0.75677 0.51639 0.94043 0.91077 0.76708 0.11374 0.02948 0.21695 0.51576 0.21435 0.51165 0.22098 0.51940 0.24449 0.51524 0.22149 0.50812 0.21214 0.51251 0.22633 0.51845 0.24725 0.51853 0.24687 0.51842 0.24507 -2.7891 -1.8139 0.1907 3.3325 -110.1848 -118.0616 -126.3189 -1.9259 -1.2048 0.1330 8.0036 0.1269 -8.1304 -1.9259 -1.2048 0.1330 -284.1182 -32.2122 15.4414 -89.0336 14.1658 3.0247 -48.1708 -2.7975 5.2487 -17.1193 -9185.1230 -1672.5221 -252.4165 251.7545 -49.3025 36.1849 51.1261 18.9504 51.9953 -1813.5997 -1752.3580 -335.7579 50.0592 28.8875 18.4502 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 0 281.07259999999985 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,9,8,16,6,10,5,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s3s4s6;s5;s4s5;s1s6;s6;s8;s8;s10;s11;s2s14s15;s12;s13;s17s18;s9;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.494240 0.000000 4.679942 6.819432 0.000000 3.086111 7.115565 2.291546 0.000000 5.271744 8.166587 1.416458 2.298877 0.000000 2.846308 4.657460 2.453726 2.555400 3.625105 0.000000 3.247592 6.114823 1.433572 1.334911 2.262359 1.458924 0.000000 6.728104 9.254396 2.471276 3.742859 1.458356 4.900628 3.644939 0.000000 4.471535 8.288570 2.252155 1.402420 1.393196 3.633515 2.187106 2.633638 0.000000 1.811438 4.096165 3.801887 3.171078 4.815802 1.425391 2.553517 6.181314 4.496436 0.000000 4.140370 4.095486 2.770565 3.777408 4.167743 1.429359 2.482121 5.165598 4.593453 2.433223 0.000000 7.591118 10.593339 3.774076 4.507542 2.496019 6.116458 4.752118 1.424121 3.162868 7.302173 6.525817 0.000000 7.509599 9.174403 2.868721 4.742636 2.508202 5.254910 4.273979 1.423032 3.866491 6.647459 5.124838 2.453213 0.000000 2.734249 2.783221 4.925255 4.575360 6.078663 2.476612 3.838156 7.377162 5.878154 1.410016 2.815304 8.574631 7.673273 0.000000 4.635354 2.794504 4.172235 5.017598 5.572195 2.482121 3.790495 6.538622 5.951295 2.826678 1.404499 7.914338 6.383974 2.456683 0.000000 4.056510 1.816848 5.052668 5.317938 6.373646 2.840640 4.298065 7.510346 6.472484 2.425732 2.418052 8.822777 7.542483 1.405522 1.409233 0.000000 8.976213 11.691976 4.928987 5.899115 3.788099 7.349797 6.045962 2.457719 4.568662 8.598090 7.596986 1.408239 2.826631 9.824670 8.949678 9.961687 0.000000 8.908621 10.428476 4.278323 6.080989 3.796672 6.653036 5.679799 2.457141 5.080503 8.052110 6.438119 2.825339 1.409610 9.052034 7.634834 8.852096 2.446231 0.000000 9.570171 11.624757 5.138215 6.574770 4.301740 7.586816 6.441261 2.843427 5.371503 8.934260 7.566659 2.449631 2.450530 10.044087 8.834450 9.981973 1.415812 1.414711 0.000000 5.001139 9.254832 3.315963 2.168114 2.239186 4.625760 3.213068 3.107415 1.086338 5.337793 5.659235 3.144500 4.486110 6.743345 7.000420 7.445629 4.515953 5.532499 5.552168 0.000000 5.013128 4.958027 2.341264 3.988143 3.741056 2.170313 2.659687 4.487743 4.482482 3.420873 1.092782 5.897859 4.223963 3.908074 2.163707 3.411072 6.845075 5.474347 6.673725 5.568569 0.000000 7.320742 10.863050 4.125224 4.267708 2.717993 6.255920 4.815907 2.187847 2.865313 7.297641 6.885674 1.095602 3.448844 8.641673 8.290090 9.058688 2.170287 3.920924 3.439451 2.485933 6.405096 0.000000 7.157943 8.250036 2.503823 4.686079 2.725829 4.650783 3.927969 2.178429 4.110791 6.074336 4.282615 3.443207 1.094331 6.965968 5.456637 6.687977 3.920948 2.178496 3.443874 4.925207 3.297718 4.351916 0.000000 2.823890 2.921096 5.911400 5.268935 6.985014 3.461306 4.723129 8.332320 6.633936 2.173083 3.907731 9.474234 8.705424 1.092431 3.448125 2.179663 10.761704 10.094504 11.047720 7.410698 5.000494 9.459602 8.030811 0.000000 5.727897 2.933431 4.781235 5.943726 6.197287 3.471396 4.658823 6.988524 6.753544 3.919640 2.176896 8.400913 6.614935 3.446057 1.092966 2.180348 9.318180 7.752352 9.039316 7.826680 2.503324 8.890623 5.598602 4.350768 0.000000 9.705992 12.701737 5.899591 6.621434 4.664453 8.278241 6.922316 3.447721 5.238929 9.472200 8.613012 2.170234 3.921996 10.741633 9.981174 10.950829 1.095367 3.440138 2.180792 4.977397 7.898418 2.492435 5.016310 11.644415 10.382909 0.000000 9.595059 10.567560 4.915495 6.907971 4.677110 7.155141 6.347667 3.447197 6.018861 8.577530 6.729384 3.920747 2.171458 9.458923 7.802428 9.101066 3.440011 1.095409 2.179293 6.552131 5.690324 5.016333 2.505526 10.529563 7.765887 4.347193 0.000000 10.665124 12.590344 6.207517 7.667863 5.397010 8.648469 7.527855 3.938702 6.450474 10.008256 8.564253 3.441511 3.442825 11.094882 9.795902 10.982282 2.182434 2.182096 1.095275 6.579805 7.632387 4.342259 4.349291 12.109452 9.934203 2.514252 2.513346 0.000000 0.6836148 0.1287790 0.1083660 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 49879 LenC2= 8127 LenP2D= 25972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.83D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1625.68754870351 -1625.74155875686 -0.054010053349 -1625.91098190384 -0.169423146986 -1625.90122911556 0.009752788288 -1625.95435532389 -0.053126208332 -1625.96317345147 -0.008818127579 -1625.96355107544 -0.000377623970 -1625.96360462761 -0.000053552168 -1625.96361231553 -0.000007687924 -1625.96360067879 0.000011636744 -1625.96360065378 0.000000025008 -1625.96360076831 -0.000000114528 -1625.96360110501 -0.000000336704 -1625.96360113218 -0.000000027173 -1625.96360113370 -0.000000001520 -1625.96360113378 -0.000000000079 -1625.96360113383 -0.000000000045 -1625.96360113375 0.000000000080 -1625.96360113 18 1.620856026021e+03 -6.772580496941e+03 2.054009177883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09730850e+00 -7.13651222e-01 7.50150088e-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 28 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003029666 0.046593789 -0.016565527 0.041395099 -0.020188015 -0.000379963 0.001470520 -0.001233133 0.000118461 0.001043767 0.008184031 0.001314300 -0.008613708 -0.007040937 -0.000158099 -0.010096987 0.006490243 0.002127073 -0.003453216 -0.004054859 -0.000155204 0.008183060 0.007726975 0.000882953 0.011173299 -0.003278516 0.000810224 0.005936215 -0.027418286 0.009974624 -0.006340059 -0.006388550 0.001680374 -0.003156631 0.005771350 0.001094235 0.006426960 -0.007060798 -0.001783599 0.001979459 0.003993058 -0.001511919 -0.002837513 -0.007711566 0.002380137 -0.021453580 0.009521448 0.000522737 -0.007126185 0.007928842 0.002366778 0.000898855 -0.009253492 -0.002491339 -0.010633414 -0.006139509 -0.001074703 -0.003850897 0.004581439 0.000163477 0.000507742 0.000731954 -0.000040291 0.000305615 0.003937373 0.001548103 0.001788971 -0.000605787 -0.000544857 0.000005408 0.000212466 -0.000290514 0.000790178 -0.001541273 0.000517560 -0.003356316 0.002006266 0.000946199 -0.000139020 -0.003849639 -0.001198325 -0.003877287 -0.001914875 -0.000252895 0.046593789 0.009415282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1625.97697344201 -1625.97703533070 -0.000061888686 -1625.97703554416 -0.000000213463 -1625.97712852714 -0.000092982973 -1625.97712715973 0.000001367410 -1625.97712895207 -0.000001792341 -1625.97712894843 0.000000003639 -1625.97712896682 -0.000000018388 -1625.97712896756 -0.000000000741 -1625.97712896766 -0.000000000107 -1625.97712896770 -0.000000000035 -1625.97712897 11 1.619947240064e+03 -6.718784083862e+03 2.027616658748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717302 -100.710125 -18.847412 -14.018799 -10.007121 -9.990287 -9.987047 -9.985185 -9.960069 -9.944360 -9.943286 -9.940953 -9.938780 -9.937273 -9.925090 -9.922529 -9.922192 -9.921853 -9.921568 -9.196286 -9.189127 -7.022126 -7.015335 -7.008351 -7.007844 -7.001374 -7.000052 -1.045178 -0.864094 -0.838580 -0.802831 -0.797734 -0.769728 -0.740993 -0.708769 -0.693283 -0.691889 -0.665576 -0.598149 -0.593356 -0.574881 -0.560684 -0.539785 -0.529390 -0.500617 -0.482850 -0.453045 -0.447703 -0.435905 -0.430598 -0.425548 -0.414792 -0.405595 -0.402780 -0.394373 -0.389402 -0.378779 -0.362507 -0.353536 -0.347096 -0.341518 -0.327898 -0.325448 -0.315205 -0.298858 -0.294461 -0.283883 -0.277230 -0.274413 -0.246751 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0.91379 0.82111 -0.03563 -0.02336 0.24968 1.17441 0.81411 0.75469 0.53044 0.93307 0.92140 0.75079 0.10659 0.00629 0.24262 1.17441 0.81413 0.75478 0.53212 0.91258 0.94287 0.74925 -0.04889 0.15242 0.24315 1.17443 0.81416 0.75672 0.53068 0.93563 0.91511 0.74790 0.11226 0.00968 0.24195 0.51256 0.22436 0.51159 0.21948 0.51665 0.25336 0.51403 0.23206 0.50676 0.20931 0.51065 0.22766 0.51548 0.25288 0.51561 0.25326 0.51527 0.25051 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 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H 0.010853 -0.036003 -0.295213 -0.036277 0.303594 0.465623 0.059568 0.307471 -0.433023 -0.306776 -0.333643 -0.357688 -0.371356 -0.213967 -0.220043 -0.101903 -0.234408 -0.226836 -0.238512 0.263085 0.268934 0.229990 0.253910 0.283929 0.261691 0.231641 0.231134 0.234223 0.00000 -1.36859359e+00 -7.88660002e-01 -2.36758986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4786 -2.0046 -0.0602 4.0153 -111.7076 -117.6340 -128.6130 -1.7374 0.0186 0.0918 7.6106 1.6842 -9.2948 -1.7374 0.0186 0.0918 -325.4896 -45.7334 -11.3475 -99.6167 16.9011 -4.1286 -52.2617 -2.0707 -4.4395 -0.2773 -9678.2946 -1821.4337 -140.8643 234.1664 -30.7184 -13.7164 -14.2001 -40.2357 -16.4386 -1909.6347 -1853.0620 -362.6168 -0.2728 -13.6515 0.0015 0 -1625.977129 9.31E-9 1.024E-5 5.6582863,1.2521611,-6.9104475,-1.2916943,0.0138469,0.0682182 C01 [X(C15H9Cl2N1O1)] -1.3685936 -0.78866 -0.0236759 @ 0.000006284 0.000001893 0.000001255 0.000005014 -0.000005700 -0.000000212 0.000002483 0.000001474 0.000015486 -0.000009019 -0.000004386 0.000005041 0.000013295 0.000015111 0.000000269 0.000003211 0.000006356 -0.000003818 -0.000005660 0.000012035 -0.000004807 -0.000010578 -0.000016573 -0.000001625 -0.000008099 -0.000005452 -0.000009419 -0.000009711 -0.000034026 0.000000452 -0.000015395 -0.000007219 -0.000000655 0.000012114 0.000002476 0.000006492 0.000001177 0.000002893 -0.000007119 0.000033555 0.000033787 0.000000482 0.000026109 -0.000000104 0.000000113 -0.000045037 -0.000004143 0.000001941 -0.000005453 -0.000004507 -0.000001802 0.000001989 -0.000000032 -0.000000300 0.000003020 0.000007850 -0.000000742 0.000006243 0.000000981 0.000000014 0.000001532 0.000000905 0.000000431 -0.000000908 -0.000001060 0.000001953 -0.000002150 0.000000936 -0.000000354 -0.000004042 -0.000008871 0.000000040 -0.000000311 0.000002125 -0.000002293 0.000001031 -0.000000500 0.000000633 -0.000001145 0.000002333 -0.000000956 0.000000453 0.000001420 -0.000000501 281.07259999999985 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,9,8,16,6,10,5,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s3s4s6;s5;s4s5;s1s6;s6;s8;s8;s10;s11;s2s14s15;s12;s13;s17s18;s9;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000259842 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H9Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,9,8,16,6,10,5,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s3s4s6;s5;s4s5;s1s6;s6;s8;s8;s10;s11;s2s14s15;s12;s13;s17s18;s9;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2040.inp" -scrdir="/scratch/" chk=000259842-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 000259842 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000041 0.000011 0.037264 0.009903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.559414e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.2430638858 224 516 224 74 74 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 28 28 28 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 0 281.07259999999985 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,9,8,16,6,10,5,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s3s4s6;s5;s4s5;s1s6;s6;s8;s8;s10;s11;s2s14s15;s12;s13;s17s18;s9;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.494240 0.000000 4.679943 6.819431 0.000000 3.086111 7.115564 2.291547 0.000000 5.271743 8.166587 1.416458 2.298876 0.000000 2.846308 4.657459 2.453727 2.555400 3.625105 0.000000 3.247591 6.114822 1.433572 1.334911 2.262358 1.458924 0.000000 6.728103 9.254395 2.471275 3.742858 1.458356 4.900627 3.644939 0.000000 4.471534 8.288570 2.252155 1.402420 1.393195 3.633515 2.187106 2.633637 0.000000 1.811439 4.096165 3.801887 3.171078 4.815801 1.425391 2.553517 6.181314 4.496436 0.000000 4.140370 4.095485 2.770565 3.777408 4.167742 1.429358 2.482121 5.165598 4.593453 2.433223 0.000000 7.591117 10.593338 3.774076 4.507542 2.496020 6.116459 4.752118 1.424121 3.162868 7.302173 6.525816 0.000000 7.509598 9.174403 2.868720 4.742635 2.508202 5.254910 4.273979 1.423032 3.866491 6.647459 5.124838 2.453213 0.000000 2.734249 2.783221 4.925256 4.575360 6.078663 2.476612 3.838155 7.377162 5.878154 1.410016 2.815304 8.574631 7.673273 0.000000 4.635355 2.794503 4.172236 5.017599 5.572195 2.482121 3.790495 6.538622 5.951295 2.826678 1.404499 7.914339 6.383974 2.456684 0.000000 4.056510 1.816848 5.052667 5.317937 6.373645 2.840639 4.298064 7.510345 6.472484 2.425731 2.418052 8.822776 7.542482 1.405522 1.409233 0.000000 8.976213 11.691975 4.928986 5.899115 3.788099 7.349797 6.045962 2.457719 4.568662 8.598089 7.596986 1.408239 2.826631 9.824670 8.949678 9.961686 0.000000 8.908621 10.428475 4.278323 6.080989 3.796672 6.653036 5.679799 2.457142 5.080503 8.052110 6.438119 2.825339 1.409610 9.052034 7.634834 8.852096 2.446231 0.000000 9.570171 11.624757 5.138215 6.574770 4.301741 7.586817 6.441262 2.843428 5.371503 8.934260 7.566659 2.449631 2.450531 10.044088 8.834450 9.981973 1.415812 1.414712 0.000000 5.001138 9.254832 3.315963 2.168114 2.239185 4.625760 3.213068 3.107415 1.086338 5.337793 5.659234 3.144499 4.486110 6.743345 7.000421 7.445628 4.515953 5.532499 5.552168 0.000000 5.013128 4.958027 2.341264 3.988142 3.741057 2.170313 2.659687 4.487743 4.482482 3.420872 1.092782 5.897860 4.223963 3.908074 2.163707 3.411071 6.845075 5.474346 6.673726 5.568569 0.000000 7.320742 10.863050 4.125225 4.267708 2.717994 6.255921 4.815908 2.187847 2.865313 7.297641 6.885674 1.095602 3.448845 8.641673 8.290090 9.058688 2.170287 3.920925 3.439451 2.485933 6.405097 0.000000 7.157942 8.250035 2.503822 4.686078 2.725829 4.650782 3.927969 2.178429 4.110790 6.074336 4.282615 3.443207 1.094331 6.965968 5.456637 6.687976 3.920948 2.178496 3.443875 4.925206 3.297717 4.351917 0.000000 2.823890 2.921095 5.911401 5.268935 6.985013 3.461306 4.723128 8.332320 6.633936 2.173083 3.907731 9.474234 8.705424 1.092431 3.448125 2.179663 10.761704 10.094504 11.047720 7.410698 5.000494 9.459602 8.030811 0.000000 5.727898 2.933431 4.781235 5.943725 6.197287 3.471395 4.658822 6.988524 6.753544 3.919640 2.176896 8.400913 6.614934 3.446058 1.092966 2.180349 9.318179 7.752351 9.039316 7.826680 2.503323 8.890624 5.598602 4.350768 0.000000 9.705992 12.701737 5.899591 6.621434 4.664454 8.278241 6.922317 3.447722 5.238929 9.472201 8.613012 2.170234 3.921997 10.741634 9.981175 10.950830 1.095368 3.440138 2.180792 4.977397 7.898419 2.492435 5.016310 11.644415 10.382909 0.000000 9.595059 10.567559 4.915494 6.907970 4.677111 7.155141 6.347668 3.447198 6.018861 8.577530 6.729384 3.920748 2.171458 9.458923 7.802428 9.101066 3.440011 1.095409 2.179294 6.552131 5.690324 5.016334 2.505527 10.529563 7.765886 4.347194 0.000000 10.665124 12.590344 6.207517 7.667862 5.397010 8.648469 7.527855 3.938703 6.450474 10.008255 8.564253 3.441511 3.442825 11.094882 9.795902 10.982282 2.182434 2.182096 1.095275 6.579805 7.632387 4.342259 4.349292 12.109452 9.934202 2.514252 2.513346 0.000000 C15H9Cl2NO 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 0 281.07259999999985 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,9,8,16,6,10,5,7,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s3s4s6;s5;s4s5;s1s6;s6;s8;s8;s10;s11;s2s14s15;s12;s13;s17s18;s9;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6836148 0.1287790 0.1083660 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= 49879 LenC2= 8127 LenP2D= 25972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.83D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1625.72346336893 -1625.76309597892 -0.039632609987 -1625.92529258874 -0.162196609821 -1625.90692439890 0.018368189834 -1625.96826575610 -0.061341357192 -1625.97654795041 -0.008282194318 -1625.97695595492 -0.000408004510 -1625.97702746770 -0.000071512778 -1625.97703594376 -0.000008476055 -1625.97712601659 -0.000090072835 -1625.97712575854 0.000000258051 -1625.97712611140 -0.000000352860 -1625.97712635056 -0.000000239159 -1625.97712638136 -0.000000030805 -1625.97712638354 -0.000000002180 -1625.97712638376 -0.000000000219 -1625.97712638377 -0.000000000005 -1625.97712638373 0.000000000037 -1625.97712638 18 1.619947261320e+03 -6.718784181668e+03 2.027616730078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236412. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.28D-14 1.15D-09 XBig12= 1.21D+03 3.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.28D-14 1.15D-09 XBig12= 1.50D+02 2.94D+00. 84 vectors produced by pass 2 Test12= 1.28D-14 1.15D-09 XBig12= 1.60D+00 1.65D-01. 84 vectors produced by pass 3 Test12= 1.28D-14 1.15D-09 XBig12= 1.93D-03 5.33D-03. 76 vectors produced by pass 4 Test12= 1.28D-14 1.15D-09 XBig12= 6.19D-07 6.68D-05. 21 vectors produced by pass 5 Test12= 1.28D-14 1.15D-09 XBig12= 7.43D-11 8.32D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.15D-09 XBig12= 1.72D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.091 -4.156 213.229 0.081 -0.183 70.168 691.853 -9.668 483.374 0.290 -0.608 103.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786S 2018-02-20T15:38:21.000+01:00 -100.71730 -100.71012 -18.84741 -14.01880 -10.00712 -9.99029 -9.98705 -9.98518 -9.96007 -9.94436 -9.94329 -9.94095 -9.93878 -9.93727 -9.92509 -9.92253 -9.92219 -9.92185 -9.92157 -9.19629 -9.18913 -7.02213 -7.01533 -7.00835 -7.00784 -7.00137 -7.00005 -1.04518 -0.86409 -0.83858 -0.80283 -0.79773 -0.76973 -0.74099 -0.70877 -0.69328 -0.69189 -0.66558 -0.59815 -0.59336 -0.57488 -0.56068 -0.53978 -0.52939 -0.50062 -0.48285 -0.45304 -0.44770 -0.43590 -0.43060 -0.42555 -0.41479 -0.40559 -0.40278 -0.39437 -0.38940 -0.37878 -0.36251 -0.35354 -0.34710 -0.34152 -0.32790 -0.32545 -0.31520 -0.29886 -0.29446 -0.28388 -0.27723 -0.27441 -0.24675 -0.24265 -0.23958 -0.23424 -0.20230 -0.10361 -0.06728 -0.06583 -0.05225 -0.04073 -0.00839 -0.00294 0.01587 0.05582 0.07546 0.08605 0.09823 0.09928 0.10318 0.10864 0.12156 0.12921 0.13053 0.14679 0.14968 0.16001 0.16599 0.16893 0.19264 0.19799 0.20838 0.21432 0.23408 0.23682 0.23829 0.25375 0.25537 0.25834 0.26436 0.27784 0.27902 0.29885 0.29911 0.29953 0.31413 0.31588 0.31632 0.32690 0.33398 0.33666 0.34797 0.35370 0.36002 0.36652 0.36818 0.36844 0.37177 0.38055 0.38684 0.39150 0.39408 0.39705 0.40286 0.40364 0.41508 0.42397 0.42809 0.43783 0.44371 0.46796 0.47001 0.48346 0.48572 0.50111 0.52054 0.52324 0.53669 0.55511 0.57446 0.58739 0.59666 0.59978 0.62143 0.62214 0.63547 0.64007 0.65441 0.67289 0.67973 0.68821 0.70447 0.71018 0.72403 0.75276 0.75802 0.75883 0.77613 0.80520 0.83719 0.86608 0.87753 0.89641 0.91974 0.93630 0.94472 0.95182 0.96819 0.98072 0.99274 0.99576 1.03284 1.04681 1.06290 1.09291 1.11754 1.12738 1.16784 1.18193 1.21248 1.23290 1.24507 1.27159 1.31981 1.32889 1.42195 1.46991 1.48471 1.76259 5.85945 5.87490 5.89052 5.89467 5.90752 5.94684 8.78194 8.87233 22.23372 22.33773 22.45504 22.47369 22.53933 22.54981 22.56622 22.57792 22.61401 22.65890 22.66981 22.67505 22.69212 22.75223 22.76194 31.52900 41.51242 217.67972 217.78441 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 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H 0.010858 -0.036000 -0.295216 -0.036282 0.303604 0.465635 0.059573 0.307453 -0.433030 -0.306783 -0.333652 -0.357679 -0.371354 -0.213968 -0.220046 -0.101907 -0.234406 -0.226829 -0.238514 0.263089 0.268934 0.229989 0.253911 0.283932 0.261691 0.231641 0.231133 0.234223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N C C C C C C C C C C C C C C C 0.010858 -0.036000 -0.295216 -0.036282 0.303604 0.465635 0.059573 0.307453 -0.169941 -0.306783 -0.064718 -0.127690 -0.117443 0.069964 0.041645 -0.101907 -0.002766 0.004304 -0.004291 0.00000 -1.36223683e+00 -7.99894672e-01 -7.22109542e-04 3.91090536e+02 -4.15598744e+00 2.13228799e+02 8.10644960e-02 -1.82865224e-01 7.01680348e+01 -4.2219 -0.0022 -0.0021 0.0008 1.5495 6.2825 10.8869 30.2615 55.1214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8477 30.2319 55.1214 60.6754 97.2653 140.2430 162.3178 171.5719 173.8116 222.7202 272.5603 287.8940 356.1668 358.1579 379.9084 399.9546 424.5636 450.4929 492.6528 520.6765 536.2209 550.8179 615.0875 656.3117 657.6244 676.8243 679.3787 695.1298 731.4729 768.6520 775.9019 829.1229 840.2772 853.3961 868.8025 869.9881 919.4842 927.1616 966.3357 972.4888 981.4457 988.0145 1000.1252 1010.1657 1038.1953 1048.8548 1083.6480 1089.6896 1111.4889 1150.2820 1175.9173 1193.5550 1228.5720 1257.8171 1260.3727 1284.3538 1327.6383 1352.7498 1379.3011 1382.8905 1438.6568 1446.0186 1469.2754 1535.2710 1555.4187 1560.1435 1586.0538 1595.7731 1618.3284 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0.9504 3.8581 1.5820 1.9013 2.1015 1.4539 4.1119 6.7758 8.3050 2.9246 3.1845 2.9189 11.9322 11.9242 8.9600 9.3248 10.7659 9.3606 6.2644 6.3118 6.3916 6.4567 6.4376 6.5290 6.5308 6.5675 6.8159 0.0048 0.0211 0.0739 0.0265 0.5374 0.2585 0.2827 0.4496 1.0620 0.3526 0.4477 2.0806 1.9834 5.2359 4.2515 0.0129 1.3740 7.5715 8.2760 25.9080 2.2729 1.8093 0.0208 3.4672 6.7471 11.7622 10.3280 45.2400 3.8242 51.4858 63.9558 41.6904 24.4107 3.5372 5.3762 18.1343 13.9358 5.2031 0.6892 44.5166 0.0226 0.7074 0.2057 1.7066 16.7061 8.3261 5.0501 50.2346 16.3735 7.3313 0.1484 1.1890 2.6645 3.9442 2.1284 4.9142 0.0291 15.5194 6.7961 0.1145 1.9217 135.2262 59.6973 10.2113 43.2824 3.3752 1.5046 51.6445 1.7850 3.5092 1.2133 21.8110 28.5966 0.6696 17.7655 0.1478 1.4563 11.4806 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 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