Gaussian 09 GINC-KIMIK2031 CBGUSER 000265995 EM64L-G09RevD.01 4-Mar-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 340.0638095999998 0 1 AuxInfo=1/0/N:15,13,12,19,21,11,18,10,9,14,22,20,16,17,2,1,3,4,5,7,8,6/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s10;s8;s12s13;s6s7s8;s3s4s5s10;s14;s14;s1s18;s19;s2s20s21;s11;s12;s7;s13;s15;s8;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12107.inp" -scrdir="/scratch/" chk=000265995.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 000265995 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 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 18 18 19 19 20 21 21 20 22 17 17 17 16 9 16 25 14 16 28 11 12 11 13 17 23 15 24 15 26 18 19 27 20 29 21 30 22 22 31 1.7157 1.7111 1.3422 1.345 1.345 1.2152 1.4316 1.4202 1.0216 1.4293 1.422 1.0219 1.4094 1.4078 1.3998 1.3973 1.5092 1.0899 1.3927 1.0978 1.4012 1.0903 1.4122 1.4079 1.0923 1.3936 1.089 1.3932 1.0978 1.3994 1.3997 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 14 14 16 7 7 11 11 11 13 9 9 10 9 9 15 10 10 15 8 8 18 12 12 13 6 6 7 3 3 3 4 4 5 14 14 20 14 14 21 1 1 18 19 19 22 2 2 20 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 25 25 16 28 28 11 12 12 13 17 17 10 23 23 15 24 24 15 26 26 18 19 19 13 27 27 7 8 8 4 5 10 5 10 10 20 29 29 21 30 30 18 22 22 22 31 31 20 21 21 124.4954 115.6354 119.8691 124.5912 115.6344 119.7744 116.7129 122.983 120.3042 120.9775 117.9349 121.0876 119.1342 120.6468 120.219 119.3328 120.6221 120.0452 119.1899 121.4697 119.3404 116.5496 122.9902 120.4602 121.0614 119.45 119.4885 123.6389 123.5803 112.7807 103.5323 103.5298 116.4737 103.7597 114.0151 114.0242 118.743 121.5406 119.7165 119.7865 120.553 119.6606 119.1776 119.8119 121.0104 120.0687 120.0636 119.8677 120.2002 119.8685 119.9312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 25 25 9 9 25 25 16 16 28 28 14 14 28 28 7 7 12 12 7 7 11 11 13 13 17 17 11 11 17 17 11 11 11 13 13 13 9 9 24 24 10 10 26 26 8 8 19 19 8 8 18 18 14 14 29 29 14 14 30 30 1 1 18 18 19 19 31 31 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 16 16 16 16 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 11 12 6 8 6 8 18 19 18 19 6 7 6 7 10 23 10 23 15 24 15 24 9 23 9 23 15 26 15 26 3 4 5 3 4 5 13 27 13 27 12 27 12 27 20 29 20 29 21 30 21 30 1 22 1 22 22 31 22 31 2 21 2 21 2 20 2 20 -179.9971 0.0045 -0.0016 -180.0 -0.0003 -179.9975 -179.9957 0.0071 -179.9825 0.02 0.0089 -179.9887 -0.0001 179.9971 -179.9911 0.0061 179.9995 -0.0018 -0.0021 179.9966 179.9975 -0.0019 -0.0008 179.9998 0.0049 -179.9938 179.9947 -0.004 -0.0046 179.9951 -179.9941 0.0056 179.8817 -59.5834 59.3427 -0.1285 120.4064 -120.6675 0.0011 -179.9982 -179.9995 0.0011 0.0016 -179.9991 -179.9981 0.0012 -179.9968 0.003 0.0009 -179.9994 179.9963 -0.0032 -0.0012 179.9993 179.9986 0.0001 -0.0012 -179.9997 0.0007 -179.9987 -179.9999 0.0008 -0.0001 -179.9992 179.9985 -0.0007 -179.9989 0.0003 0.0005 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 9409 LenP2D= 29655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00644 0.01274 0.01304 0.01352 0.01354 0.01401 0.01413 0.01425 0.01528 0.01765 0.01767 0.01977 0.01992 0.02027 0.02044 0.02077 0.02079 0.02090 0.02094 0.02103 0.02113 0.02118 0.02119 0.02138 0.02140 0.02143 0.10294 0.10544 0.15564 0.15950 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.20394 0.21974 0.22025 0.22620 0.23350 0.23386 0.23718 0.24305 0.24604 0.24860 0.25000 0.25000 0.25000 0.25000 0.25000 0.25156 0.26107 0.31698 0.33377 0.33919 0.34328 0.34425 0.34550 0.34736 0.34752 0.34867 0.35452 0.35847 0.40786 0.40995 0.41076 0.41448 0.41562 0.41969 0.42338 0.44028 0.44077 0.44302 0.44510 0.44916 0.45369 0.45758 0.45908 0.46527 0.47292 0.51985 0.53810 0.56099 0.56668 0.93582 RFO step: Lambda=-4.93120492D-06. 1 2 3 0.00188976 0.00000156 0.00000000 0.00000093 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.42322 3.41961 2.66680 2.69274 2.69267 2.38766 2.68445 2.66066 1.93194 2.68552 2.65848 1.93158 2.67871 2.68955 2.66612 2.66798 2.83742 2.07321 2.66339 2.06122 2.66736 2.06531 2.68371 2.68569 2.06871 2.65644 2.07104 2.66152 2.05988 2.66606 2.66396 2.06745 2.22342 2.00134 2.05843 2.22124 2.00256 2.05939 2.04241 2.15696 2.08382 2.11269 2.05954 2.11096 2.09549 2.10118 2.08652 2.08471 2.08325 2.11522 2.06713 2.10115 2.11490 2.03878 2.16052 2.08389 2.12253 2.07527 2.08538 2.16362 2.16424 1.95533 1.85817 1.85829 1.97582 1.83303 1.96411 1.96410 2.10020 2.11094 2.07204 2.08384 2.09194 2.10741 2.06211 2.11852 2.10256 2.11687 2.08934 2.07697 2.12211 2.08207 2.07901 3.14153 -0.00008 -0.00009 3.14149 -0.00001 3.14146 -3.14158 -0.00011 -3.14156 0.00003 0.00000 -3.14159 -0.00014 3.14157 3.14148 0.00001 3.14155 0.00005 -0.00003 -3.14153 -3.14153 0.00003 0.00005 -3.14158 0.00000 3.14150 3.14124 -0.00045 0.00000 -3.14155 -3.14123 0.00041 3.13918 -1.03595 1.03098 -0.00276 2.10529 -2.11096 -0.00005 3.14155 3.14159 0.00000 0.00002 -3.14158 3.14157 -0.00003 -3.14159 0.00000 0.00000 -3.14159 -3.14158 -0.00001 0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14158 -3.14158 0.00001 -3.14159 0.00000 0.00000 -3.14159 -0.00012 -0.00011 -0.00090 -0.00010 -0.00010 0.00004 0.00020 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-0.00043 0.00007 0.00015 -0.00067 0.00042 -0.00030 -0.00011 -0.00030 0.00042 -0.00069 0.00007 0.00061 -0.00009 -0.00010 0.00019 -0.00080 0.00041 0.00039 0.00025 0.00023 -0.00048 -0.00007 -0.00037 0.00044 0.00053 -0.00046 -0.00007 0.00042 -0.00100 0.00058 -0.00010 -0.00013 0.00023 0.00043 -0.00042 -0.00001 -0.00099 -0.00098 0.00230 -0.00145 0.00036 0.00037 -0.00108 0.00035 0.00072 0.00045 -0.00118 0.00074 -0.00061 0.00011 0.00050 -0.00093 0.00021 0.00072 0.00014 -0.00063 0.00049 -0.00005 -0.00008 0.00001 -0.00002 -0.00025 0.00018 -0.00031 0.00012 -0.00008 -0.00008 -0.00007 -0.00007 0.00016 -0.00027 0.00016 -0.00028 -0.00005 -0.00001 -0.00002 0.00002 0.00005 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00039 0.00028 -0.00107 -0.00041 0.00026 -0.00110 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 3.42282 3.41926 2.66517 2.69267 2.69260 2.38768 2.68508 2.66034 1.93195 2.68605 2.65798 1.93161 2.67871 2.68932 2.66661 2.66816 2.83766 2.07294 2.66312 2.06121 2.66755 2.06518 2.68401 2.68517 2.06868 2.65689 2.07061 2.66159 2.06003 2.66539 2.66438 2.06715 2.22331 2.00103 2.05884 2.22055 2.00263 2.06000 2.04232 2.15686 2.08401 2.11188 2.05995 2.11135 2.09574 2.10141 2.08603 2.08464 2.08288 2.11566 2.06766 2.10069 2.11483 2.03920 2.15951 2.08447 2.12244 2.07515 2.08560 2.16405 2.16382 1.95531 1.85718 1.85731 1.97813 1.83158 1.96447 1.96447 2.09912 2.11130 2.07277 2.08429 2.09075 2.10814 2.06150 2.11863 2.10305 2.11594 2.08955 2.07769 2.12225 2.08143 2.07950 3.14148 -0.00016 -0.00008 3.14147 -0.00026 -3.14154 3.14129 0.00001 3.14154 -0.00005 -0.00007 3.14152 0.00002 3.14130 -3.14155 -0.00027 3.14150 0.00004 -0.00005 -3.14151 -3.14148 0.00007 0.00006 -3.14157 0.00002 3.14148 3.14123 -0.00050 0.00000 -3.14154 -3.14120 0.00044 3.13879 -1.03567 1.02991 -0.00318 2.10555 -2.11206 -0.00005 3.14154 3.14159 0.00000 0.00001 -3.14158 3.14156 -0.00003 -3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00000 0.00001 -3.14159 3.14158 -0.00001 -0.00001 3.14159 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000901 0.000140 0.007270 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.259213e-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 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 18 18 19 19 20 21 21 20 22 17 17 17 16 9 16 25 14 16 28 11 12 11 13 17 23 15 24 15 26 18 19 27 20 29 21 30 22 22 31 1.8115 1.8096 1.4112 1.4249 1.4249 1.2635 1.4206 1.408 1.0223 1.4211 1.4068 1.0221 1.4175 1.4232 1.4108 1.4118 1.5015 1.0971 1.4094 1.0908 1.4115 1.0929 1.4202 1.4212 1.0947 1.4057 1.0959 1.4084 1.09 1.4108 1.4097 1.094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001 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 9 9 16 14 14 16 7 7 11 11 11 13 9 9 10 9 9 15 10 10 15 8 8 18 12 12 13 6 6 7 3 3 3 4 4 5 14 14 20 14 14 21 1 1 18 19 19 22 2 2 20 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 25 25 16 28 28 11 12 12 13 17 17 10 23 23 15 24 24 15 26 26 18 19 19 13 27 27 7 8 8 4 5 10 5 10 10 20 29 29 21 30 30 18 22 22 22 31 31 20 21 21 127.3927 114.6682 117.9391 127.2678 114.7381 117.9941 117.0214 123.5847 119.3939 121.048 118.003 120.949 120.063 120.3885 119.5485 119.4452 119.3617 121.1932 118.4378 120.3871 121.1751 116.8133 123.7884 119.3983 121.6121 118.9045 119.4834 123.9665 124.0016 112.0319 106.4656 106.4722 113.2063 105.0247 112.5353 112.5348 120.3324 120.9482 118.7194 119.3955 119.8591 120.7455 118.1503 121.3822 120.4675 121.2877 119.7106 119.0017 121.5879 119.2936 119.1185 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 16 16 25 25 9 9 25 25 16 16 28 28 14 14 28 28 7 7 12 12 7 7 11 11 13 13 17 17 11 11 17 17 11 11 11 13 13 13 9 9 24 24 10 10 26 26 8 8 19 19 8 8 18 18 14 14 29 29 14 14 30 30 1 1 18 18 19 19 31 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 16 16 16 16 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 11 12 6 8 6 8 18 19 18 19 6 7 6 7 10 23 10 23 15 24 15 24 9 23 9 23 15 26 15 26 3 4 5 3 4 5 13 27 13 27 12 27 12 27 20 29 20 29 21 30 21 30 1 22 1 22 22 31 22 31 2 21 2 21 2 20 2 179.9962 -0.0046 -0.0049 179.9943 -0.0006 -180.0075 180.0005 -0.0064 180.0018 0.0018 0.0002 180.0002 -0.008 179.9989 -180.0064 0.0005 179.9975 0.0031 -0.0018 -179.9962 -179.9962 0.0015 0.003 -179.9992 0.0002 179.9946 179.98 -0.0256 0.0002 -179.9973 -179.9789 0.0235 179.8619 -59.3556 59.071 -0.1584 120.6241 -120.9492 -0.0026 179.9977 179.9997 0.0 0.001 -179.9993 179.9985 -0.0018 -179.9998 0.0001 0.0002 180.0001 -179.9995 -0.0008 0.0005 -180.0008 179.9994 -0.0006 -0.0005 179.9995 -0.0006 179.9994 180.0006 0.0007 0.0005 -179.9996 -179.9995 0.0005 -179.9998 0.0002 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.0638095999998 AuxInfo=1/0/N:15,13,12,19,21,11,18,10,9,14,22,20,16,17,2,1,3,4,5,7,8,6/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s10;s8;s12s13;s6s7s8;s3s4s5s10;s14;s14;s1s18;s19;s2s20s21;s11;s12;s7;s13;s15;s8;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113157 0.000000 13.436154 14.241990 0.000000 12.217867 13.342747 2.110787 0.000000 12.215211 13.340839 2.110750 2.116275 0.000000 6.892309 6.775301 7.663988 7.156326 7.155401 0.000000 7.430415 8.201751 6.088510 5.226919 5.224959 2.325047 0.000000 5.099365 5.932847 8.450324 7.458971 7.456717 2.326018 2.367028 0.000000 8.828244 9.399201 4.847554 4.303955 4.302877 2.908991 1.431562 3.733832 0.000000 11.116744 11.819954 2.425985 2.395638 2.395760 5.256979 3.706018 6.072810 2.422188 0.000000 9.761656 10.614608 3.685198 2.976132 2.974444 4.300636 2.418645 4.769247 1.409430 1.399800 0.000000 9.436961 9.557942 5.069088 5.002298 5.002521 2.783766 2.495089 4.404773 1.407782 2.801295 2.443508 0.000000 11.611190 11.955111 2.829063 3.485288 3.487052 5.198086 4.235545 6.512006 2.805369 1.397279 2.434184 2.432351 0.000000 3.993730 4.505014 9.815608 8.864967 8.862873 2.910207 3.731931 1.429314 5.022438 7.413878 6.150191 5.471513 7.731683 0.000000 10.829610 10.886622 4.229755 4.660717 4.662104 4.119975 3.750347 5.788264 2.417070 2.413563 2.801205 1.392657 1.401155 6.862008 0.000000 6.443571 6.880616 7.361387 6.594626 6.592980 1.215237 1.420188 1.421968 2.523716 4.940542 3.759794 3.002272 5.207755 2.524408 4.392783 0.000000 12.169792 13.107921 1.342215 1.345002 1.345002 6.687727 4.909822 7.246293 3.791775 1.509233 2.493316 4.310257 2.531391 8.638790 3.808918 6.246196 0.000000 2.686487 4.001940 10.819597 9.703903 9.701442 4.303987 4.766871 2.416930 6.150274 8.468161 7.134982 6.760396 8.926435 1.412174 8.152443 3.761368 9.581256 0.000000 4.511759 3.991929 10.316720 9.570516 9.568911 2.785448 4.403578 2.493257 5.471783 7.890836 6.759611 5.566416 7.965484 1.407855 6.903127 3.003178 9.238878 2.447860 0.000000 1.715730 2.700971 12.143875 11.066174 11.063832 5.251204 6.062407 3.695578 7.405669 9.767509 8.460130 7.882882 10.140358 2.414356 9.271687 4.933244 10.925543 1.393601 2.796040 0.000000 4.000804 2.696726 11.704849 10.952962 10.951364 4.119711 5.788654 3.752711 6.862299 9.279407 8.152525 6.900956 9.317208 2.423223 8.209573 4.394752 10.632073 2.815876 1.393248 2.423286 0.000000 2.699927 1.711068 12.554150 11.639532 11.637574 5.186935 6.498297 4.221974 7.719424 10.136169 8.914114 7.952666 10.322896 2.793946 9.306182 5.196206 11.407123 2.431074 2.419596 1.399450 1.399691 0.000000 9.543455 10.712186 4.013113 2.839711 2.836417 4.834416 2.630732 4.780429 2.177276 2.164056 1.089923 3.434162 3.419728 6.207173 3.891119 4.050904 2.684110 7.012368 7.017350 8.384930 8.392218 9.001118 0.000000 8.941608 8.763346 6.141554 6.072263 6.072500 2.065975 2.758222 4.111696 2.182083 3.899079 3.441640 1.097810 3.424675 4.948822 2.162323 2.703494 5.408067 6.316477 4.803427 7.314358 6.074344 7.221307 4.347284 0.000000 7.286275 8.443492 6.160993 5.037122 5.034318 3.220597 1.021603 2.515745 2.087706 3.925804 2.529794 3.374520 4.737718 3.944458 4.504695 2.122671 4.883579 4.722324 4.878765 6.091673 6.216846 6.733766 2.293567 3.761612 0.000000 12.693009 12.968640 2.517905 3.750119 3.752913 6.195181 5.325858 7.594949 3.895520 2.175275 3.428851 3.411415 1.090314 8.796632 2.156191 6.275704 2.769592 10.007224 8.976771 11.208597 10.311135 11.354016 4.328986 4.311106 5.810899 0.000000 11.409206 11.185785 4.878534 5.565410 5.567386 4.545309 4.640800 6.479417 3.406807 3.402548 3.893456 2.151347 2.159386 7.415658 1.092255 5.058262 4.687959 8.765056 7.260474 9.792003 8.489225 9.679979 4.983365 2.479335 5.475124 2.473068 0.000000 5.054317 6.407111 8.386644 7.215992 7.213236 3.221181 2.515058 1.021893 3.946038 6.102047 4.725515 4.879744 6.746569 2.085905 6.214674 2.123543 7.115476 2.525869 3.373139 3.915201 4.509000 4.725655 4.503492 4.787220 2.232029 7.836601 7.018325 0.000000 2.824393 4.853319 10.675882 9.421128 9.418326 4.849170 4.792648 2.644027 6.221661 8.407522 7.027706 7.031700 9.027026 2.188396 8.404365 4.065970 9.389475 1.089002 3.442764 2.152361 3.904777 3.412900 6.740599 6.746798 4.515131 10.117161 9.122139 2.305861 0.000000 5.609547 4.855436 9.730453 9.156284 9.155061 2.066618 4.109833 2.755843 4.948051 7.320800 6.313898 4.802574 7.233233 2.181409 6.076903 2.703099 8.738342 3.445154 1.097805 3.893837 2.158729 3.412699 6.731600 3.927776 4.785499 8.199396 6.330568 3.759646 4.357034 0.000000 4.862672 2.847060 12.214539 11.593490 11.592189 4.550702 6.484415 4.647068 7.420505 9.803581 8.768845 7.263179 9.695399 3.416194 8.495199 5.065039 11.212273 3.908921 2.159116 3.413258 1.093068 2.162814 9.113955 6.333012 7.024489 10.637561 8.639153 5.482489 4.997782 2.484107 0.000000 0.8067315 0.0612342 0.0574648 -18.76824 -14.06783 -14.06673 -10.15278 -10.06540 -9.98378 -9.98025 -9.97993 -9.97164 -9.95153 -9.93960 -9.93586 -9.92971 -9.92894 -9.92760 -9.92196 -9.91827 -9.20264 -9.19769 -7.02816 -7.02318 -7.01449 -7.01367 -7.00951 -7.00874 -1.24355 -1.13647 -1.13384 -1.02063 -0.90263 -0.88248 -0.86292 -0.81398 -0.81168 -0.77876 -0.73455 -0.71456 -0.69810 -0.67484 -0.64732 -0.61635 -0.59648 -0.59272 -0.57761 -0.55726 -0.53891 -0.53675 -0.53575 -0.52316 -0.50260 -0.46924 -0.46595 -0.45132 -0.44929 -0.43376 -0.43254 -0.41952 -0.41433 -0.41072 -0.40648 -0.40360 -0.39538 -0.39312 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22404 0.97448 1.00964 1.09051 0.91911 1.79446 1.79216 1.80229 0.22734 0.22768 0.22748 0.82542 0.79482 0.91640 0.74406 0.69866 0.95560 0.74381 1.22404 0.97443 1.00968 1.08998 0.91711 1.78386 1.80282 1.80233 0.22819 0.22680 0.22750 0.69083 0.93063 0.91670 0.52871 0.90668 0.95586 1.13094 0.86128 1.02835 0.89209 1.16163 1.37388 1.41415 0.32162 0.45785 0.49669 1.13095 0.86129 1.02723 0.89891 1.41542 1.29355 1.23909 0.49710 0.40947 0.36991 1.13095 0.86129 1.02722 0.89893 1.41554 1.29275 1.23979 0.49716 0.40890 0.37045 1.13240 0.85928 0.96725 0.84107 1.30689 1.05701 1.06711 0.43165 0.19839 0.39419 1.15910 0.83118 0.81624 0.76101 0.95298 0.97177 1.19744 0.15677 0.17991 0.50141 1.15910 0.83118 0.81612 0.76130 0.95470 0.96987 1.19744 0.16760 0.16882 0.50188 1.17439 0.81405 0.76770 0.28636 0.83326 0.93590 0.80598 -0.10720 -0.21792 0.19594 1.17426 0.81404 0.75599 0.38189 0.88678 0.92485 0.83061 -0.12122 -0.18165 0.22378 1.17426 0.81399 0.74301 0.58477 0.91272 0.93946 0.80141 0.11800 0.23439 0.24763 1.17433 0.81405 0.75351 0.55312 0.97006 0.91018 0.75804 0.07594 0.08626 0.22377 1.17433 0.81406 0.75011 0.56416 0.95684 0.91228 0.76630 0.17529 0.07362 0.23376 1.17438 0.81409 0.76738 0.28914 0.81133 0.95230 0.81375 -0.09882 -0.25637 0.19732 1.17438 0.81406 0.75566 0.53130 0.92189 0.95183 0.74649 -0.07275 0.14120 0.23836 1.17442 0.81433 0.79120 0.11971 0.85235 0.86739 0.79552 0.10812 0.03845 0.13996 1.17464 0.81375 0.82434 0.25432 0.86006 0.79976 0.71909 0.11050 0.11674 0.08488 1.17427 0.81406 0.74351 0.53650 0.90156 0.93293 0.82045 0.11268 0.18790 0.24752 1.17431 0.81409 0.75085 0.54476 0.94496 0.92492 0.77562 0.03634 0.12281 0.23192 1.17432 0.81391 0.74721 0.60915 0.89515 0.86377 0.85441 -0.01506 -0.11573 0.24295 1.17436 0.81403 0.75289 0.52452 0.92064 0.93929 0.76554 -0.04032 0.11532 0.22603 1.17429 0.81395 0.74441 0.62219 0.81655 0.93694 0.86914 -0.01814 -0.04377 0.24958 0.51563 0.23150 0.50104 0.18275 0.49738 0.20380 0.51340 0.21990 0.51590 0.24414 0.49759 0.20462 0.51417 0.23266 0.50066 0.18554 0.51164 0.23088 0.3000 -0.7740 0.0008 0.8301 -183.1439 -126.9937 -144.6964 -9.1999 0.0067 -0.0047 -31.5326 24.6177 6.9149 -9.1999 0.0067 -0.0047 -310.7289 32.9495 0.0603 -99.0067 105.8937 -0.0019 -97.7925 6.5020 0.0054 0.0109 -20923.7324 -1388.4103 -212.0301 -11.6337 0.9338 156.0108 0.0847 0.5906 0.1235 -3283.1503 -3250.6286 -306.5109 -0.0523 0.2709 65.8488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.0638095999998 AuxInfo=1/0/N:15,13,12,19,21,11,18,10,9,14,22,20,16,17,2,1,3,4,5,7,8,6/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s10;s8;s12s13;s6s7s8;s3s4s5s10;s14;s14;s1s18;s19;s2s20s21;s11;s12;s7;s13;s15;s8;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302011 0.000000 13.390903 14.444644 0.000000 12.008302 13.403608 2.271979 0.000000 12.004081 13.400773 2.272048 2.261303 0.000000 7.073662 6.998835 7.768006 7.232809 7.231637 0.000000 7.443723 8.333143 6.123443 5.222977 5.220325 2.359363 0.000000 5.177754 6.067011 8.444594 7.376300 7.373140 2.358713 2.333984 0.000000 8.855066 9.585215 4.882462 4.324561 4.323072 2.977642 1.420550 3.707928 0.000000 11.092480 12.020973 2.432265 2.434114 2.434077 5.361912 3.722085 6.054786 2.450212 0.000000 9.700283 10.752959 3.723399 2.992800 2.990432 4.374381 2.420124 4.724431 1.417512 1.410849 0.000000 9.597749 9.871690 5.070535 5.033517 5.033796 2.889219 2.506070 4.441236 1.423249 2.822890 2.452626 0.000000 11.702029 12.262717 2.784985 3.537683 3.539842 5.330208 4.268063 6.540536 2.849170 1.411836 2.457323 2.462581 0.000000 4.103056 4.647593 9.831460 8.782562 8.779558 2.975089 3.708018 1.421118 5.025868 7.423994 6.120788 5.564893 7.810514 0.000000 11.001059 11.245677 4.196411 4.700683 4.702435 4.247314 3.772644 5.834942 2.446276 2.425613 2.811842 1.409408 1.411504 6.974292 0.000000 6.534218 7.049570 7.406451 6.589171 6.586956 1.263494 1.407959 1.406806 2.535647 4.976799 3.767615 3.063599 5.279046 2.533756 4.468730 0.000000 12.050477 13.243658 1.411210 1.424937 1.424902 6.776775 4.914461 7.196665 3.808058 1.501498 2.496844 4.323970 2.535384 8.603888 3.814860 6.260631 0.000000 2.767732 4.124727 10.772665 9.536187 9.532469 4.373973 4.724304 2.420166 6.120552 8.420921 7.053410 6.830035 8.959344 1.420161 8.233500 3.766562 9.474152 0.000000 4.638841 4.110747 10.449919 9.608477 9.606296 2.889845 4.442856 2.507155 5.567458 8.017664 6.831485 5.762105 8.167857 1.421206 7.135369 3.063988 9.324336 2.453202 0.000000 1.811490 2.817716 12.141025 10.927197 10.923625 5.363175 6.052382 3.719885 7.422278 9.768778 8.417897 8.016217 10.237353 2.451391 9.425624 4.975042 10.857625 1.405729 2.827824 0.000000 4.118232 2.785348 11.858336 10.989789 10.987547 4.247806 5.835108 3.771700 6.975875 9.426081 8.233673 7.135160 9.558194 2.443037 8.491163 4.467888 10.728269 2.809650 1.408417 2.431724 0.000000 2.816666 1.809581 12.648574 11.601531 11.598631 5.323221 6.530867 4.257431 7.802208 10.229320 8.949570 8.159237 10.516091 2.838304 9.550298 5.269114 11.437949 2.444926 2.456246 1.410816 1.409706 0.000000 9.389895 10.771737 4.071025 2.834670 2.830002 4.897080 2.637255 4.709955 2.187767 2.172733 1.097093 3.451777 3.444631 6.130855 3.908851 4.043577 2.682691 6.871660 7.037026 8.270311 8.406240 8.962920 0.000000 9.181388 9.133804 6.135713 6.090460 6.090777 2.168726 2.753727 4.169368 2.176634 3.913622 3.437991 1.090752 3.453346 5.082388 2.183712 2.768874 5.414590 6.437783 5.039532 7.508379 6.359547 7.485696 4.350711 0.000000 7.201775 8.496623 6.189981 5.004749 5.000909 3.244956 1.022337 2.447735 2.067702 3.921451 2.513499 3.378274 4.752687 3.864233 4.513951 2.091971 4.866952 4.611059 4.861400 6.002741 6.193460 6.688923 2.279035 3.754589 0.000000 12.794533 13.310367 2.422124 3.796130 3.799531 6.343729 5.360705 7.630775 3.942076 2.179173 3.446393 3.454931 1.092917 8.890417 2.187222 6.357047 2.758513 10.050201 9.206288 11.322416 10.587081 11.575792 4.343174 4.360858 5.823093 0.000000 11.646875 11.610507 4.837185 5.614860 5.617381 4.672248 4.662044 6.543670 3.433678 3.419589 3.906537 2.162487 2.170654 7.561682 1.094713 5.141902 4.701590 8.887637 7.532763 9.999927 8.827933 9.983995 5.003561 2.503594 5.485620 2.516107 0.000000 5.088519 6.523549 8.308199 7.048966 7.044992 3.244533 2.448070 1.022149 3.863863 6.007552 4.611931 4.860294 6.700376 2.068841 6.194352 2.091362 6.984993 2.512462 3.378691 3.915725 4.511816 4.740012 4.361793 4.795567 2.119658 7.790508 7.017156 0.000000 2.858656 4.975897 10.548943 9.166576 9.162234 4.903500 4.718529 2.645273 6.138826 8.283618 6.880709 7.043879 8.982427 2.195170 8.414923 4.050535 9.198831 1.095946 3.454578 2.158183 3.905380 3.427866 6.532951 6.814344 4.369836 10.073752 9.172288 2.287239 0.000000 5.728817 4.962546 9.936304 9.281151 9.279647 2.179526 4.182248 2.764297 5.096263 7.519058 6.450140 5.049143 7.502790 2.179583 6.368337 2.780660 8.903463 3.441645 1.090041 3.917865 2.177505 3.444440 6.819245 4.209649 4.807927 8.501167 6.658245 3.764397 4.359584 0.000000 4.979605 2.893046 12.436420 11.697693 11.695945 4.687466 6.555891 4.669393 7.577391 10.013545 8.900879 7.548259 10.006310 3.435468 8.843781 5.153275 11.375874 3.903667 2.169783 3.419464 1.094049 2.163267 9.175519 6.667035 7.026586 10.994161 9.053503 5.490058 4.999324 2.507941 0.000000 0.7226642 0.0608036 0.0566960 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 9342 LenP2D= 29403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.92D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1941.49080975130 -1941.38196313999 0.108846611307 -1941.77901639099 -0.397053251002 -1941.74198907345 0.037027317545 -1941.87117676742 -0.129187693979 -1941.90728735632 -0.036110588891 -1941.90854985889 -0.001262502575 -1941.90891772509 -0.000367866197 -1941.90893307353 -0.000015348437 -1941.90875871010 0.000174363423 -1941.90875784638 0.000000863726 -1941.90875926072 -0.000001414347 -1941.90875931108 -0.000000050351 -1941.90875936005 -0.000000048973 -1941.90875936333 -0.000000003280 -1941.90875936351 -0.000000000178 -1941.90875936352 -0.000000000018 -1941.90875936350 0.000000000025 -1941.90875936 18 1.936049548665e+03 -8.324482020942e+03 2.575532579516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18024662e-01 -3.04505758e-01 3.30479006e-04 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 17 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.029539681 -0.037962906 -0.000002538 0.048455289 0.014652903 -0.000006285 -0.050530305 0.050303475 0.000124430 0.011672898 -0.039288795 -0.062811166 0.011849992 -0.039453653 0.062656370 0.006704734 0.064325364 -0.000020823 0.001084891 0.007529334 0.000000019 -0.003970574 0.007707376 -0.000003153 0.015539716 -0.014778643 0.000001799 -0.010124253 -0.006126341 0.000024912 0.001653221 -0.000311334 -0.000003007 0.012635499 0.012907656 -0.000006588 -0.009682021 0.008938363 -0.000006046 -0.015792824 -0.010218827 0.000004499 -0.005355443 0.006747887 -0.000004789 -0.005546389 -0.073128283 0.000020033 0.028084240 0.026745121 0.000006032 -0.005241113 0.004848194 0.000000571 -0.010422233 0.015280380 0.000003179 -0.019995518 0.017444862 0.000003165 0.002284296 0.002724742 -0.000001329 -0.028692847 -0.000669330 0.000003187 0.000464011 -0.004410614 0.000009877 -0.004259694 -0.005186721 0.000003016 0.001385264 0.000302651 -0.000000333 -0.003554198 -0.001712380 0.000006241 0.000087801 0.001492591 -0.000000250 -0.001255412 0.000938170 -0.000000130 -0.001260610 -0.003848258 0.000000269 0.003505536 -0.005886009 -0.000000827 0.000736365 0.000093025 -0.000000337 0.073128283 0.019680665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1941.93976321978 -1941.94077378252 -0.001010562742 -1941.94075520150 0.000018581027 -1941.94078151275 -0.000026311250 -1941.94088822980 -0.000106717053 -1941.94088691243 0.000001317367 -1941.94088882307 -0.000001910643 -1941.94088877890 0.000000044171 -1941.94088886862 -0.000000089717 -1941.94088887287 -0.000000004245 -1941.94088887304 -0.000000000179 -1941.94088887302 0.000000000020 -1941.94088887 12 1.934673995692e+03 -8.262764730580e+03 2.545470651768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721563 -100.716847 -24.313269 -24.305997 -24.305954 -18.768021 -14.076515 -14.076385 -10.158822 -10.069576 -9.993224 -9.990372 -9.989742 -9.985321 -9.958897 -9.946295 -9.945282 -9.939379 -9.936428 -9.934848 -9.930096 -9.928757 -9.200485 -9.195744 -7.026638 -7.021899 -7.012401 -7.011845 -7.007648 -7.007120 -1.192505 -1.119399 -1.111291 -1.000333 -0.908341 -0.890406 -0.841863 -0.813581 -0.789837 -0.775798 -0.737438 -0.719102 -0.701121 -0.683172 -0.650416 -0.625791 -0.597211 -0.593581 -0.577364 -0.556303 -0.541089 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15.956018 15.956977 15.957250 15.955907 15.953505 15.953329 15.953737 15.954659 15.954613 15.955342 15.954282 15.954345 21.398244 21.398282 20.478720 20.478750 20.497833 20.498105 20.497879 20.498134 3.299758 3.867567 3.885264 2.331997 2.226119 1.910966 1.988469 1.622802 2.751221 2.115668 1.833382 1.742879 1.895558 2.115665 2.236703 1.868794 1.543585 1.698065 1.862211 1.898557 1.621517 1.797640 2.709987 2.337817 1.629446 1.414021 1.649730 1.819912 1.528267 1.291005 1.602848 1.588906 1.345319 1.645059 2.970144 3.067054 2.284331 1.245821 1.918629 2.062152 2.517804 2.828424 2.482767 1.739312 1.569490 3.495803 1.963973 1.552867 1.956320 1.615324 2.292464 1.941200 2.535273 1.294309 2.431444 1.644094 1.660183 1.719086 1.721031 1.680131 1.492761 2.627033 1.692575 2.233830 1.324699 2.968880 3.208028 3.784443 2.497973 1.559870 1.936537 1.873188 1.602046 2.347910 2.016050 1.317831 1.567496 1.812811 1.365235 1.515316 1.610096 1.620535 1.603615 1.580863 1.265985 1.605376 1.551774 1.196448 1.210647 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16.512156 34.834092 34.910192 57.407352 57.407379 57.394146 57.395628 57.407800 57.407678 57.405871 57.407426 57.393269 57.393727 57.397311 57.398389 57.383168 57.383613 80.071489 80.072002 105.845831 135.443521 135.437075 135.431992 561.854143 562.044602 1.934673995692D+03 PT1527.300S Sun Mar 4 13:44:34 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H H 0.032019 0.040026 -0.138487 -0.142921 -0.142970 -0.255234 -0.527811 -0.528015 0.511537 0.310643 -0.569632 -0.319248 -0.420753 0.535496 -0.202423 0.298545 0.241923 -0.471374 -0.320588 -0.070080 -0.192306 -0.165145 0.252866 0.316206 0.298824 0.266700 0.239959 0.297789 0.253176 0.313797 0.257480 0.00000 -18.76802 -14.07651 -14.07638 -10.15882 -10.06958 -9.99322 -9.99037 -9.98974 -9.98532 -9.95890 -9.94629 -9.94528 -9.93938 -9.93643 -9.93485 -9.93010 -9.92876 -9.20049 -9.19574 -7.02664 -7.02190 -7.01240 -7.01184 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97483 1.00992 1.09282 0.92298 1.79592 1.78884 1.80256 0.22762 0.22834 0.22772 0.83881 0.74720 0.91664 0.81277 0.68578 0.97152 0.74384 1.22401 0.97479 1.00996 1.09251 0.92138 1.78181 1.80293 1.80259 0.22888 0.22709 0.22774 0.65761 0.92837 0.91691 0.55843 0.93521 0.97180 1.13102 0.86124 1.03107 0.90963 1.15194 1.35294 1.40652 0.34944 0.46603 0.50170 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0.251924 -0.457242 -0.335488 -0.029329 -0.177498 -0.124176 0.247872 0.315478 0.299448 0.268897 0.238804 0.299427 0.249497 0.315252 0.258620 0.00000 -9.34035873e-02 -1.53233483e-01 6.43490741e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2374 -0.3895 0.0016 0.4561 -185.4046 -130.1973 -145.5333 -8.9063 -0.0033 -0.0057 -31.6929 23.5144 8.1785 -8.9063 -0.0033 -0.0057 -358.6171 52.1114 0.0485 -102.0857 134.7024 0.0116 -99.9155 11.9784 0.0021 -0.0005 -21274.4937 -1553.1164 -222.7615 118.0905 0.2696 233.6369 0.1804 0.2387 0.2052 -3370.3315 -3309.9252 -335.2050 -0.0797 0.1213 93.5659 0 -1941.9408889 9.215E-9 2.164E-4 -23.5628933,17.4823952,6.0804982,-6.621652,-0.0024286,-0.004214 C01 [X(C14H9Cl2F3N2O1)] -0.0934036 -0.1532335 0.0006435 @ -0.000099718 0.000079100 -0.000000131 -0.000114594 0.000022585 -0.000000043 0.000619198 -0.000775912 -0.000000852 -0.000188350 -0.000084140 0.000185227 -0.000186788 -0.000084544 -0.000190643 0.000096476 0.000026577 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AuxInfo=1/0/N:15,13,12,19,21,11,18,10,9,14,22,20,16,17,2,1,3,4,5,7,8,6/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s10;s8;s12s13;s6s7s8;s3s4s5s10;s14;s14;s1s18;s19;s2s20s21;s11;s12;s7;s13;s15;s8;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000265995 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H9Cl2F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.0638095999998 0 1 AuxInfo=1/0/N:15,13,12,19,21,11,18,10,9,14,22,20,16,17,2,1,3,4,5,7,8,6/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s10;s8;s12s13;s6s7s8;s3s4s5s10;s14;s14;s1s18;s19;s2s20s21;s11;s12;s7;s13;s15;s8;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12562.inp" -scrdir="/scratch/" chk=000265995-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 000265995 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 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000903 0.000221 0.016828 0.003819 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.716743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1840.6792266771 254 588 254 88 88 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.0638095999998 AuxInfo=1/0/N:15,13,12,19,21,11,18,10,9,14,22,20,16,17,2,1,3,4,5,7,8,6/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s10;s8;s12s13;s6s7s8;s3s4s5s10;s14;s14;s1s18;s19;s2s20s21;s11;s12;s7;s13;s15;s8;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302011 0.000000 13.390903 14.444643 0.000000 12.008302 13.403608 2.271979 0.000000 12.004081 13.400773 2.272048 2.261302 0.000000 7.073662 6.998835 7.768005 7.232809 7.231637 0.000000 7.443723 8.333143 6.123442 5.222978 5.220324 2.359362 0.000000 5.177754 6.067010 8.444595 7.376301 7.373141 2.358713 2.333985 0.000000 8.855066 9.585214 4.882462 4.324561 4.323072 2.977642 1.420549 3.707929 0.000000 11.092481 12.020973 2.432264 2.434114 2.434077 5.361912 3.722085 6.054787 2.450213 0.000000 9.700283 10.752959 3.723399 2.992800 2.990432 4.374380 2.420123 4.724431 1.417512 1.410850 0.000000 9.597749 9.871690 5.070535 5.033518 5.033797 2.889219 2.506070 4.441236 1.423249 2.822891 2.452626 0.000000 11.702029 12.262717 2.784985 3.537683 3.539842 5.330208 4.268063 6.540537 2.849171 1.411837 2.457323 2.462582 0.000000 4.103056 4.647593 9.831460 8.782563 8.779558 2.975090 3.708018 1.421117 5.025868 7.423994 6.120788 5.564893 7.810515 0.000000 11.001059 11.245676 4.196412 4.700683 4.702436 4.247314 3.772643 5.834942 2.446276 2.425613 2.811842 1.409407 1.411505 6.974292 0.000000 6.534218 7.049569 7.406452 6.589172 6.586956 1.263494 1.407960 1.406806 2.535647 4.976799 3.767615 3.063599 5.279046 2.533756 4.468730 0.000000 12.050477 13.243657 1.411210 1.424938 1.424901 6.776775 4.914460 7.196666 3.808058 1.501497 2.496844 4.323969 2.535384 8.603888 3.814860 6.260631 0.000000 2.767733 4.124727 10.772664 9.536187 9.532469 4.373974 4.724304 2.420165 6.120552 8.420921 7.053410 6.830034 8.959344 1.420160 8.233499 3.766562 9.474152 0.000000 4.638841 4.110747 10.449918 9.608477 9.606296 2.889845 4.442855 2.507155 5.567457 8.017664 6.831484 5.762105 8.167857 1.421206 7.135368 3.063988 9.324335 2.453202 0.000000 1.811490 2.817716 12.141025 10.927198 10.923625 5.363175 6.052383 3.719884 7.422278 9.768778 8.417896 8.016217 10.237354 2.451391 9.425624 4.975042 10.857625 1.405729 2.827824 0.000000 4.118232 2.785347 11.858336 10.989789 10.987547 4.247806 5.835108 3.771700 6.975875 9.426081 8.233673 7.135160 9.558194 2.443037 8.491162 4.467888 10.728269 2.809650 1.408418 2.431724 0.000000 2.816666 1.809580 12.648575 11.601531 11.598632 5.323222 6.530867 4.257431 7.802208 10.229321 8.949570 8.159237 10.516092 2.838305 9.550298 5.269114 11.437949 2.444927 2.456247 1.410817 1.409706 0.000000 9.389895 10.771737 4.071024 2.834670 2.830002 4.897079 2.637254 4.709956 2.187767 2.172733 1.097093 3.451776 3.444631 6.130855 3.908851 4.043578 2.682691 6.871660 7.037026 8.270311 8.406240 8.962920 0.000000 9.181388 9.133804 6.135713 6.090461 6.090777 2.168726 2.753727 4.169369 2.176635 3.913622 3.437991 1.090752 3.453346 5.082388 2.183711 2.768875 5.414589 6.437783 5.039532 7.508379 6.359548 7.485696 4.350711 0.000000 7.201774 8.496622 6.189981 5.004749 5.000909 3.244956 1.022338 2.447736 2.067702 3.921452 2.513499 3.378274 4.752687 3.864233 4.513952 2.091972 4.866952 4.611058 4.861399 6.002740 6.193460 6.688924 2.279035 3.754590 0.000000 12.794533 13.310367 2.422124 3.796130 3.799531 6.343729 5.360705 7.630776 3.942076 2.179173 3.446393 3.454931 1.092917 8.890417 2.187223 6.357047 2.758513 10.050201 9.206288 11.322416 10.587082 11.575793 4.343174 4.360858 5.823094 0.000000 11.646876 11.610507 4.837185 5.614860 5.617381 4.672248 4.662044 6.543671 3.433679 3.419589 3.906538 2.162487 2.170654 7.561683 1.094713 5.141902 4.701590 8.887637 7.532763 9.999928 8.827933 9.983996 5.003561 2.503594 5.485621 2.516108 0.000000 5.088519 6.523549 8.308199 7.048966 7.044992 3.244532 2.448071 1.022149 3.863863 6.007552 4.611931 4.860294 6.700377 2.068841 6.194352 2.091362 6.984993 2.512462 3.378691 3.915725 4.511816 4.740012 4.361793 4.795567 2.119657 7.790508 7.017156 0.000000 2.858656 4.975897 10.548943 9.166577 9.162235 4.903501 4.718529 2.645273 6.138827 8.283618 6.880709 7.043879 8.982427 2.195170 8.414923 4.050535 9.198831 1.095946 3.454578 2.158182 3.905380 3.427866 6.532951 6.814345 4.369836 10.073753 9.172289 2.287240 0.000000 5.728816 4.962545 9.936304 9.281151 9.279647 2.179526 4.182248 2.764297 5.096263 7.519058 6.450139 5.049143 7.502790 2.179583 6.368337 2.780659 8.903462 3.441645 1.090041 3.917865 2.177505 3.444441 6.819245 4.209649 4.807927 8.501167 6.658245 3.764396 4.359584 0.000000 4.979606 2.893045 12.436419 11.697693 11.695945 4.687466 6.555891 4.669392 7.577391 10.013546 8.900879 7.548258 10.006310 3.435468 8.843780 5.153274 11.375873 3.903667 2.169784 3.419464 1.094049 2.163268 9.175518 6.667035 7.026586 10.994161 9.053503 5.490058 4.999324 2.507941 0.000000 C14H9Cl2F3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.0638095999998 AuxInfo=1/0/N:15,13,12,19,21,11,18,10,9,14,22,20,16,17,2,1,3,4,5,7,8,6/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s10;s8;s12s13;s6s7s8;s3s4s5s10;s14;s14;s1s18;s19;s2s20s21;s11;s12;s7;s13;s15;s8;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7226641 0.0608036 0.0566960 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= 12561 NPrTT= 64033 LenC2= 9342 LenP2D= 29403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.92D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1941.52344083068 -1941.30520939956 0.218231431119 -1941.78956381909 -0.484354419530 -1941.79378265501 -0.004218835918 -1941.86536587351 -0.071583218501 -1941.93895099484 -0.073585121327 -1941.94009713810 -0.001146143263 -1941.94073186832 -0.000634730226 -1941.94080839423 -0.000076525908 -1941.94081589657 -0.000007502337 -1941.94090265668 -0.000086760112 -1941.94090256538 0.000000091302 -1941.94090276402 -0.000000198644 -1941.94090299911 -0.000000235090 -1941.94090303246 -0.000000033351 -1941.94090303412 -0.000000001660 -1941.94090303426 -0.000000000140 -1941.94090303431 -0.000000000048 -1941.94090303430 0.000000000013 -1941.94090303 19 1.934673860140e+03 -8.262764403652e+03 2.545470413801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916485. IVT= 215620 IEndB= 215620 NGot= 939524096 MDV= 414898172 LenX= 414898172 LenY= 414833215 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= 32385 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532710480. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.52D-14 1.04D-09 XBig12= 7.05D+02 1.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.52D-14 1.04D-09 XBig12= 1.47D+02 3.20D+00. 93 vectors produced by pass 2 Test12= 1.52D-14 1.04D-09 XBig12= 6.71D-01 1.49D-01. 93 vectors produced by pass 3 Test12= 1.52D-14 1.04D-09 XBig12= 1.24D-03 3.81D-03. 89 vectors produced by pass 4 Test12= 1.52D-14 1.04D-09 XBig12= 2.55D-07 6.28D-05. 24 vectors produced by pass 5 Test12= 1.52D-14 1.04D-09 XBig12= 2.29D-11 6.66D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.04D-09 XBig12= 6.48D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.660 13.739 193.107 0.005 -0.003 77.551 560.115 21.367 420.936 0.013 -0.011 118.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2276.600S Sun Mar 4 13:54:10 2018 -100.72157 -100.71685 -24.31327 -24.30600 -24.30595 -18.76803 -14.07652 -14.07639 -10.15882 -10.06958 -9.99323 -9.99037 -9.98975 -9.98532 -9.95890 -9.94630 -9.94528 -9.93938 -9.93643 -9.93485 -9.93010 -9.92876 -9.20049 -9.19575 -7.02664 -7.02190 -7.01241 -7.01185 -7.00765 -7.00712 -1.19250 -1.11940 -1.11129 -1.00034 -0.90834 -0.89041 -0.84186 -0.81358 -0.78984 -0.77580 -0.73744 -0.71910 -0.70112 -0.68317 -0.65042 -0.62579 -0.59721 -0.59358 -0.57737 -0.55630 -0.54109 -0.53242 -0.51920 -0.51566 -0.50596 -0.46984 -0.46589 -0.45264 -0.44745 -0.43463 -0.43185 -0.42023 -0.41400 -0.40880 -0.39530 -0.39315 -0.39092 -0.38859 -0.37433 -0.36954 -0.36517 -0.36414 -0.35963 -0.35306 -0.34832 -0.34825 -0.33485 -0.33309 -0.30986 -0.30261 -0.29232 -0.27533 -0.27359 -0.26042 -0.24702 -0.24482 -0.23167 -0.21285 -0.08528 -0.07846 -0.06849 -0.05471 -0.05391 -0.01353 -0.00739 0.00534 0.02537 0.03516 0.04323 0.04984 0.07358 0.07519 0.09323 0.10169 0.10709 0.12569 0.12672 0.13481 0.13586 0.14725 0.15645 0.16630 0.18331 0.19303 0.20393 0.21625 0.22014 0.22454 0.23583 0.24111 0.24412 0.24584 0.26084 0.26646 0.26915 0.27542 0.29054 0.29338 0.29668 0.30753 0.30872 0.31074 0.31442 0.33211 0.33490 0.33789 0.34251 0.34853 0.35841 0.36486 0.36655 0.37388 0.37402 0.38178 0.38563 0.38710 0.39158 0.39501 0.40438 0.40627 0.42008 0.42929 0.43668 0.45214 0.45842 0.46925 0.47551 0.48789 0.50058 0.50897 0.53366 0.54528 0.55439 0.58519 0.58810 0.58878 0.59745 0.60017 0.62157 0.63410 0.64955 0.65958 0.65992 0.66795 0.68187 0.69075 0.70708 0.72973 0.75248 0.75899 0.76517 0.76628 0.77243 0.79724 0.80952 0.82947 0.84537 0.86989 0.87444 0.88675 0.89248 0.91593 0.92959 0.94443 0.94725 0.94912 0.97931 0.98306 0.99844 1.01910 1.02258 1.02760 1.04609 1.06413 1.07831 1.08072 1.09383 1.10728 1.13580 1.14645 1.16388 1.21868 1.24829 1.27517 1.31773 1.33777 1.36078 1.41804 1.46525 1.48867 1.71096 1.75481 1.85888 2.18393 5.84255 5.84526 5.87947 5.88468 5.90745 5.94420 8.73657 8.89383 22.20425 22.25733 22.37787 22.40167 22.50170 22.52810 22.53984 22.54558 22.60857 22.62199 22.66176 22.67583 22.74680 22.75227 31.43954 31.49377 41.52630 52.88981 52.93160 53.05681 217.63248 217.80700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H H -0.012120 -0.005876 -0.161529 -0.168831 -0.168881 -0.279205 -0.511074 -0.509859 0.513082 0.347077 -0.550800 -0.329498 -0.404977 0.528421 -0.192618 0.285100 0.251913 -0.457243 -0.335451 -0.029330 -0.177504 -0.124129 0.247879 0.315475 0.299455 0.268914 0.238802 0.299422 0.249502 0.315257 0.258626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl F F F O N N C C C C C C C C C C C C C C -0.012120 -0.005876 -0.161529 -0.168831 -0.168881 -0.279205 -0.211619 -0.210437 0.513082 0.347077 -0.302921 -0.014023 -0.136064 0.528421 0.046184 0.285100 0.251913 -0.207741 -0.020193 -0.029330 0.081122 -0.124129 0.00000 -9.06221334e-02 1.54844541e-01 -5.94575636e-04 3.60660340e+02 1.37391079e+01 1.93107416e+02 4.62116646e-03 -2.73684730e-03 7.75511568e+01 -12.2014 -4.3481 -0.0022 -0.0012 0.0010 2.4891 3.4556 13.7688 23.2826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.0059 13.4544 23.2752 42.6239 61.1030 67.9496 109.0586 114.4600 128.2586 154.9094 186.2056 186.7292 201.8786 226.5581 278.4217 294.6681 300.7167 314.1716 341.9111 366.6827 395.0120 429.2106 436.8986 437.0719 451.5057 456.2809 495.1635 520.9495 570.2814 578.5475 608.4046 612.3783 632.7670 655.2519 672.1663 688.5544 694.2824 700.3719 726.8561 778.0060 813.4189 834.7405 851.8573 858.6936 878.0568 894.9077 935.1149 975.6132 981.3853 982.9792 995.5885 1003.0002 1005.4546 1016.1423 1072.7664 1105.2966 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