Gaussian 09 GINC-KIMIK2026 CBGUSER 000087002 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.01729999999986 0 1 AuxInfo=1/0/N:15,13,14,11,8,16,12,9,10,17,2,1,7,4,5,6,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26ClClOO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3;s4s7s8;s7;s1s9;s9;s12;s13;s2s14s15;s5s6s11;s8;s8;s7;s11;s11;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28001.inp" -scrdir="/scratch/" chk=000087002.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 000087002 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 35 35 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 (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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 11 11 11 12 13 13 14 14 15 15 12 16 8 9 10 17 26 17 10 11 20 10 18 19 12 13 17 21 22 14 15 23 16 24 16 25 1.7096 1.7202 1.4415 1.3825 1.2186 1.3748 0.9968 1.2047 1.3892 1.4687 1.0233 1.5291 1.1125 1.1061 1.4136 1.3988 1.5159 1.1282 1.1201 1.392 1.3987 1.0894 1.4009 1.0929 1.3967 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 17 10 10 11 3 3 3 10 10 18 3 3 12 4 4 7 7 7 7 17 17 21 1 1 9 9 9 15 12 12 16 13 13 16 2 2 14 5 5 6 3 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 26 11 20 20 10 18 19 18 19 19 12 13 13 7 8 8 17 21 22 21 22 22 9 14 14 15 23 23 16 24 24 16 25 25 14 15 15 6 11 11 118.0791 112.6746 120.3664 121.7967 116.8981 112.4592 101.47 111.6048 110.7351 111.0899 109.0636 112.9139 126.1818 120.9023 122.6069 121.7853 115.5984 112.8365 110.1914 110.0418 108.786 108.5308 106.2213 119.5101 120.3744 120.1154 119.0236 121.3644 119.6112 118.3401 120.7131 120.9468 119.5543 120.0435 120.4022 118.7477 119.1891 122.0631 120.506 111.1406 128.3218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 26 26 11 11 20 20 10 10 10 20 20 20 3 3 18 18 19 19 3 3 13 13 3 3 12 12 7 7 21 21 22 22 1 1 9 9 9 9 23 23 12 12 24 24 13 13 25 25 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 9 9 17 17 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 18 19 12 13 6 11 4 8 4 8 17 21 22 17 21 22 4 7 4 7 4 7 1 14 1 14 15 23 15 23 5 6 5 6 5 6 16 24 16 24 16 25 16 25 2 15 2 15 2 14 2 14 -78.7335 162.9208 46.8926 -176.4563 4.0551 1.6883 179.8061 5.5449 -175.5528 174.1117 -6.9859 115.9354 -5.8791 -122.6858 -53.1753 -174.9897 68.2035 157.8591 -21.0531 -89.3997 91.6881 31.9535 -146.9587 -0.016 -179.9053 179.5029 -0.3863 179.8534 0.1707 0.4024 -179.2803 24.6265 -157.4405 147.2305 -34.8365 -97.6049 80.3281 -179.7577 0.2928 0.1305 -179.8189 -0.1698 179.9049 179.5186 -0.4067 -179.9866 0.1011 -0.0373 -179.9495 -179.9939 -0.082 -0.0688 179.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 8256 NPrTT= 41423 LenC2= 7046 LenP2D= 22593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00187 0.00419 0.00937 0.01117 0.01784 0.01987 0.02004 0.02040 0.02058 0.02087 0.02102 0.02111 0.02120 0.02128 0.02148 0.02506 0.03538 0.04038 0.05163 0.05923 0.06406 0.07400 0.10504 0.11902 0.13329 0.14863 0.15417 0.16005 0.16025 0.16061 0.16327 0.18614 0.22104 0.22483 0.23450 0.23919 0.24576 0.24950 0.24992 0.25034 0.25696 0.25943 0.27341 0.27396 0.30025 0.30225 0.30964 0.31209 0.31869 0.32591 0.33318 0.34098 0.34496 0.34615 0.35007 0.35592 0.36345 0.40123 0.41929 0.42207 0.43981 0.45452 0.45944 0.46072 0.47418 0.48083 0.49340 0.50864 0.53142 0.88649 1.00547 RFO step: Lambda=-1.11076907D-07. 1 2 3 0.00216969 0.00000232 0.00000000 0.00000118 0.00000015 0.00000015 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 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 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 3.42395 3.43959 2.78169 2.65219 2.39785 2.64928 1.87893 2.35361 2.59306 2.76340 1.93686 2.91129 2.08431 2.08685 2.68225 2.67749 2.86985 2.09402 2.09213 2.65606 2.66984 2.06666 2.66355 2.06472 2.65616 2.06575 2.05675 1.92672 2.10718 2.10291 2.07240 1.98112 1.81934 1.95517 1.90556 1.90207 1.89721 2.03317 2.17849 2.07152 2.16298 2.11224 2.00733 1.97606 1.93993 1.93225 1.88289 1.88999 1.83646 2.08596 2.07648 2.12074 2.10378 2.10768 2.07167 2.06678 2.10060 2.11580 2.08027 2.09789 2.10501 2.07266 2.08727 2.12325 2.14767 1.95209 2.18340 -1.38292 2.82877 0.78053 -3.05974 0.08205 -0.00705 -3.14137 -0.02603 -3.12958 -3.12708 0.05256 -3.03118 1.12942 -0.90503 0.07056 -2.05203 2.19671 2.77632 -0.40210 -1.48564 1.61912 0.58428 -2.59415 -0.00774 3.13563 3.13366 -0.00615 -3.13385 0.01940 0.00795 -3.12199 -0.03434 3.11470 2.11996 -1.01418 -2.18399 0.96505 -3.13954 0.00484 0.00028 -3.13853 -0.00391 3.14151 3.12626 -0.01150 -3.14030 0.00397 -0.00152 -3.14043 -3.14107 -0.00218 -0.00332 3.13557 0.00001 0.00002 -0.00002 0.00007 0.00016 0.00006 0.00001 0.00017 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 0.00006 0.00014 0.00017 0.00015 -0.00002 0.00022 -0.00002 -0.00002 -0.00002 0.00017 -0.00004 0.00000 0.00000 0.00003 0.00004 -0.00011 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00006 0.00008 0.00002 -0.00004 -0.00017 -0.00010 0.00015 -0.00004 0.00000 0.00003 -0.00003 -0.00012 0.00007 0.00005 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00003 -0.00002 -0.00002 0.00007 0.00002 -0.00022 0.00018 0.00004 0.00007 -0.00011 0.00009 -0.00001 -0.00007 0.00021 -0.00012 -0.00010 0.00000 -0.00005 0.00005 0.00002 0.00015 -0.00016 0.00004 0.00000 -0.00003 0.00078 0.00091 0.00085 -0.00147 -0.00173 -0.00007 -0.00028 -0.00004 0.00019 -0.00024 0.00000 -0.00201 -0.00200 -0.00226 -0.00181 -0.00181 -0.00206 -0.00053 -0.00075 -0.00057 -0.00080 -0.00054 -0.00077 -0.00023 -0.00022 0.00001 0.00002 0.00021 0.00024 -0.00005 -0.00001 0.00145 0.00123 0.00142 0.00121 0.00154 0.00132 0.00002 -0.00002 0.00002 -0.00003 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00006 -0.00008 0.00003 0.00003 0.00002 0.00004 -0.00001 -0.00004 0.00004 0.00002 -0.00012 0.00001 0.00000 0.00001 -0.00005 -0.00009 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00006 0.00007 -0.00014 0.00006 0.00007 0.00006 0.00007 0.00000 -0.00012 -0.00009 -0.00001 -0.00002 0.00003 0.00000 -0.00006 0.00007 -0.00009 0.00008 -0.00015 -0.00002 0.00020 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00092 0.00084 0.00088 -0.00124 -0.00134 -0.00005 0.00022 -0.00027 -0.00025 0.00009 0.00010 0.00119 0.00122 0.00127 0.00084 0.00087 0.00092 -0.00054 -0.00055 -0.00042 -0.00043 -0.00060 -0.00061 -0.00024 -0.00022 -0.00014 -0.00012 0.00020 0.00025 0.00010 0.00015 -0.00020 0.00007 -0.00018 0.00009 -0.00009 0.00018 0.00007 0.00006 0.00005 0.00004 0.00000 -0.00001 -0.00005 -0.00006 0.00001 0.00004 0.00002 0.00006 -0.00004 -0.00007 -0.00003 -0.00006 0.00006 0.00005 -0.00003 0.00017 0.00020 0.00017 0.00002 0.00021 -0.00006 0.00002 0.00000 0.00005 -0.00003 0.00000 0.00001 -0.00002 -0.00006 -0.00009 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00005 0.00007 0.00002 -0.00009 -0.00023 -0.00003 0.00001 0.00002 0.00007 0.00009 0.00004 -0.00012 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00011 0.00006 -0.00008 0.00000 -0.00002 0.00018 0.00005 0.00006 -0.00012 0.00007 -0.00001 -0.00006 0.00019 -0.00010 -0.00009 0.00000 -0.00006 0.00006 0.00001 0.00014 -0.00014 0.00001 0.00001 -0.00002 0.00170 0.00175 0.00172 -0.00271 -0.00307 -0.00011 -0.00006 -0.00031 -0.00006 -0.00015 0.00010 -0.00082 -0.00078 -0.00099 -0.00097 -0.00094 -0.00114 -0.00107 -0.00131 -0.00100 -0.00124 -0.00113 -0.00137 -0.00046 -0.00044 -0.00013 -0.00010 0.00041 0.00050 0.00004 0.00013 0.00125 0.00130 0.00124 0.00130 0.00144 0.00150 0.00009 0.00004 0.00007 0.00001 0.00005 0.00002 -0.00004 -0.00007 -0.00002 0.00003 0.00004 0.00008 -0.00004 -0.00008 -0.00001 -0.00005 3.42401 3.43964 2.78166 2.65236 2.39805 2.64945 1.87895 2.35382 2.59301 2.76343 1.93685 2.91134 2.08428 2.08685 2.68226 2.67747 2.86980 2.09393 2.09211 2.65604 2.66983 2.06667 2.66355 2.06477 2.65622 2.06576 2.05666 1.92649 2.10714 2.10292 2.07243 1.98118 1.81943 1.95521 1.90544 1.90202 1.89717 2.03317 2.17849 2.07152 2.16295 2.11223 2.00736 1.97595 1.93999 1.93217 1.88289 1.88997 1.83664 2.08602 2.07654 2.12062 2.10384 2.10767 2.07161 2.06697 2.10050 2.11571 2.08027 2.09784 2.10507 2.07267 2.08740 2.12311 2.14769 1.95209 2.18338 -1.38122 2.83052 0.78226 -3.06245 0.07899 -0.00717 -3.14143 -0.02634 -3.12964 -3.12723 0.05266 -3.03200 1.12864 -0.90602 0.06959 -2.05296 2.19557 2.77526 -0.40341 -1.48664 1.61788 0.58314 -2.59553 -0.00820 3.13519 3.13353 -0.00626 -3.13344 0.01989 0.00800 -3.12185 -0.03310 3.11600 2.12120 -1.01289 -2.18255 0.96655 -3.13945 0.00488 0.00035 -3.13851 -0.00387 3.14152 3.12622 -0.01157 -3.14032 0.00400 -0.00148 -3.14035 -3.14111 -0.00226 -0.00333 3.13552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000026 0.006888 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452102e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 11 11 11 12 13 13 14 14 15 15 12 16 8 9 10 17 26 17 10 11 20 10 18 19 12 13 17 21 22 14 15 23 16 24 16 25 1.8119 1.8202 1.472 1.4035 1.2689 1.4019 0.9943 1.2455 1.3722 1.4623 1.0249 1.5406 1.103 1.1043 1.4194 1.4169 1.5187 1.1081 1.1071 1.4055 1.4128 1.0936 1.4095 1.0926 1.4056 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 17 10 10 11 3 3 3 10 10 18 3 3 12 4 4 7 7 7 7 17 17 21 1 1 9 9 9 15 12 12 16 13 13 16 2 2 14 5 5 6 3 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 26 11 20 20 10 18 19 18 19 19 12 13 13 7 8 8 17 21 22 21 22 22 9 14 14 15 23 23 16 24 24 16 25 25 14 15 15 6 11 11 117.8433 110.3931 120.7324 120.4879 118.74 113.5097 104.2405 112.0229 109.1804 108.9805 108.7019 116.4923 124.8183 118.6894 123.9299 121.0224 115.0113 113.22 111.1497 110.71 107.8814 108.2884 105.2213 119.5168 118.9737 121.5094 120.5375 120.7612 118.6979 118.4177 120.3557 121.2265 119.1909 120.2005 120.6082 118.7549 119.5915 121.6535 123.0525 111.8463 125.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 26 26 11 11 20 20 10 10 10 20 20 20 3 3 18 18 19 19 3 3 13 13 3 3 12 12 7 7 21 21 22 22 1 1 9 9 9 9 23 23 12 12 24 24 13 13 25 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 9 9 17 17 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 18 19 12 13 6 11 4 8 4 8 17 21 22 17 21 22 4 7 4 7 4 7 1 14 1 14 15 23 15 23 5 6 5 6 5 6 16 24 16 24 16 25 16 25 2 15 2 15 2 14 2 -79.2353 162.0763 44.7213 -175.3104 4.7014 -0.4041 -179.9873 -1.4915 -179.3116 -179.1683 3.0115 -173.674 64.7107 -51.8546 4.0428 -117.5724 125.8622 159.0716 -23.0389 -85.1209 92.7686 33.4765 -148.634 -0.4436 179.6584 179.5455 -0.3526 -179.5562 1.1114 0.4557 -178.8767 -1.9676 178.4594 121.4645 -58.1084 -125.1336 55.2934 -179.8825 0.2771 0.0161 -179.8243 -0.2242 179.9952 179.1218 -0.6588 -179.9259 0.2275 -0.0869 -179.9335 -179.9702 -0.1247 -0.1905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.01729999999986 AuxInfo=1/0/N:15,13,14,11,8,16,12,9,10,17,2,1,7,4,5,6,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26ClClOO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3;s4s7s8;s7;s1s9;s9;s12;s13;s2s14s15;s5s6s11;s8;s8;s7;s11;s11;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379976 0.000000 2.802198 5.861295 0.000000 6.264082 7.791713 3.579287 0.000000 5.695197 8.948876 4.596219 4.443548 0.000000 7.701429 10.098129 6.191042 4.653668 2.241156 0.000000 4.751513 7.011460 2.722428 2.288921 2.643130 3.621299 0.000000 4.228958 6.762048 1.441502 2.405422 4.595411 5.813412 2.470553 0.000000 2.702190 4.486463 1.382525 4.137214 5.375571 6.838963 3.282908 2.421857 0.000000 5.083228 7.132890 2.469869 1.218563 3.759872 4.529856 1.389189 1.529115 3.158235 0.000000 5.992051 7.816299 4.182356 2.800877 2.385605 2.452322 1.468746 3.845707 4.599513 2.479915 0.000000 1.709623 3.977125 2.330535 5.471489 5.881868 7.567503 4.242892 3.665772 1.413580 4.413828 5.476914 0.000000 4.008855 3.993570 2.480207 3.939695 6.057051 7.141991 3.623256 2.891590 1.398819 3.293511 4.728392 2.446617 0.000000 2.695767 2.690648 3.627978 6.416598 6.938601 8.490378 5.253120 4.846245 2.431141 5.464986 6.331063 1.392003 2.830422 0.000000 4.512830 2.693152 3.720714 5.170092 7.087267 8.113256 4.763534 4.287147 2.410729 4.604650 5.693502 2.803445 1.398715 2.447576 0.000000 3.983490 1.720171 4.141966 6.265413 7.462226 8.720316 5.448524 5.068683 2.766299 5.517787 6.405031 2.398264 2.415422 1.400919 1.396673 0.000000 6.520932 9.030280 5.014143 3.884338 1.374782 1.204696 2.486615 4.740661 5.655913 3.530872 1.515872 6.370864 6.032158 7.324543 7.031144 7.601390 0.000000 4.462173 7.695173 1.988338 2.951522 4.590747 5.932095 3.015898 1.112540 3.251389 2.186448 4.328395 4.295532 3.933778 5.587370 5.312778 5.984276 4.917020 0.000000 4.788855 6.620493 2.115532 2.631276 5.645019 6.687553 3.345092 1.106079 2.660552 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0.00147 -0.00028 -0.00175 0.00096 -0.00717 -0.00372 -0.00378 0.00470 -0.00927 0.00517 -0.01250 0.03708 -0.05865 0.00363 -0.00357 0.00030 -0.01303 -0.00629 0.00886 0.00494 -0.00226 -0.00139 -0.00072 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22404 0.97447 1.00954 1.09202 0.91553 1.80140 1.79713 1.79037 0.22722 0.22746 0.22776 0.90878 0.85564 0.77280 0.91268 0.82070 0.65902 0.74381 1.22405 0.97428 1.01004 1.08722 0.92489 1.79298 1.79272 1.80337 0.22791 0.22789 0.22687 0.80172 0.79876 0.93589 0.74497 0.73762 0.94643 1.13227 0.85938 0.94072 0.90099 1.15685 1.17122 1.12780 0.34402 0.33220 0.29648 1.13244 0.85925 0.97110 0.83461 1.17012 1.16314 1.08029 0.39219 0.40312 0.21944 1.13230 0.85948 0.94939 0.86959 1.18220 1.20601 1.08153 0.40798 0.44185 0.30140 1.13247 0.85920 0.97694 0.82771 1.09956 1.08095 1.22744 0.20559 0.37099 0.41006 1.15915 0.83120 0.82421 0.70374 1.04958 1.06422 0.99991 0.29173 0.27745 0.16352 1.17436 0.81405 0.74756 0.66481 0.89463 0.93446 0.78584 0.13779 0.17684 0.11461 1.17437 0.81397 0.77533 0.22106 0.80624 0.81152 0.94841 0.08405 0.05376 -0.21464 1.17449 0.81413 0.79374 0.22505 0.83507 0.81601 0.86179 0.10856 0.11025 0.05316 1.17424 0.81429 0.72928 0.67419 0.80418 0.89060 0.96817 0.05047 0.14351 0.19689 1.17429 0.81392 0.74274 0.68040 0.90017 0.87607 0.84776 0.17645 0.14269 0.00953 1.17428 0.81413 0.75030 0.49998 0.86772 0.85990 0.92739 0.13888 0.12034 0.14894 1.17433 0.81404 0.75041 0.50042 0.85112 0.84830 0.93663 0.11993 0.07089 0.12022 1.17434 0.81407 0.75053 0.52663 0.84606 0.86523 0.91962 0.11726 0.16104 0.04872 1.17434 0.81402 0.75148 0.61387 0.82659 0.82894 0.95375 0.09840 0.08301 0.01858 1.17461 0.81401 0.81522 0.18707 0.92201 0.74758 0.79205 0.09087 0.14499 0.10278 0.50564 0.23137 0.50806 0.24607 0.48287 0.15480 0.48795 0.22201 0.50091 0.23570 0.51400 0.21411 0.50831 0.21364 0.51186 0.22987 0.46684 0.14235 0.2030 0.5101 -1.6708 1.7587 -123.8743 -109.4369 -115.5242 -2.0768 14.9217 -1.5796 -7.5959 6.8416 0.7543 -2.0768 14.9217 -1.5796 -44.8951 -42.2286 32.4778 -48.5119 17.4814 -34.7198 -14.6751 -34.8186 32.3360 13.6916 -6385.6914 -1223.9479 -1502.8822 292.6990 767.0877 457.7355 18.3318 550.4645 -44.5916 -1161.8056 -1093.5638 -454.8002 -53.9215 189.8005 147.4446 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 0 269.01729999999986 AuxInfo=1/0/N:15,13,14,11,8,16,12,9,10,17,2,1,7,4,5,6,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26ClClOO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3;s4s7s8;s7;s1s9;s9;s12;s13;s2s14s15;s5s6s11;s8;s8;s7;s11;s11;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552652 0.000000 2.955580 6.038529 0.000000 6.523501 7.977399 3.672101 0.000000 5.064138 7.542171 4.328942 4.868713 0.000000 7.328399 8.899563 6.140603 5.253500 2.328368 0.000000 4.979018 7.253100 2.758979 2.331678 2.617630 3.672310 0.000000 4.416547 6.918196 1.472005 2.449165 4.750910 6.128085 2.458430 0.000000 2.798507 4.638419 1.403479 4.249753 4.594755 6.369434 3.364283 2.462998 0.000000 5.299012 7.302594 2.519810 1.268885 3.980938 4.882088 1.372190 1.540587 3.224869 0.000000 6.185916 7.984035 4.200788 2.835264 2.419979 2.456160 1.462330 3.836162 4.635790 2.464177 0.000000 1.811874 4.092124 2.400346 5.611467 4.915345 6.918162 4.382712 3.744960 1.419387 4.516912 5.566643 0.000000 4.111418 4.109917 2.499619 4.011683 5.144563 6.521081 3.682641 2.905039 1.416869 3.324049 4.732627 2.439890 0.000000 2.779498 2.787105 3.708443 6.551025 5.703068 7.558318 5.411645 4.925263 2.464847 5.567462 6.432024 1.405525 2.834514 0.000000 4.628134 2.795591 3.772658 5.236443 5.904229 7.195571 4.858963 4.316576 2.457192 4.645791 5.721610 2.816277 1.412819 2.457977 0.000000 4.087203 1.820155 4.218961 6.370923 6.140881 7.673685 5.590855 5.130298 2.818277 5.597347 6.481241 2.418208 2.430796 1.409490 1.405579 0.000000 6.209685 8.111797 4.902031 4.329873 1.401940 1.245476 2.489153 4.929541 5.198083 3.773805 1.518661 5.800002 5.451263 6.553363 6.246007 6.740357 0.000000 4.709656 7.876551 2.045021 2.934746 5.173369 6.577470 2.987065 1.102967 3.310895 2.169442 4.316543 4.422214 3.950092 5.709140 5.350444 6.071262 5.386952 0.000000 4.961563 6.731257 2.146019 2.626793 5.682954 6.930394 3.317289 1.104314 2.691175 2.167855 4.582388 4.033488 2.718135 5.038889 4.054104 5.022583 5.771406 1.793641 0.000000 4.090007 6.911183 2.340421 3.241991 2.161480 3.848396 1.024940 2.595406 2.953977 2.088184 2.151804 3.720920 3.612903 4.818391 4.735691 5.225716 2.603010 3.062088 3.568666 0.000000 6.963981 9.044360 4.834743 2.908192 3.147253 2.765126 2.129700 4.238220 5.478220 2.826420 1.108107 6.473015 5.611650 7.428412 6.688073 7.504409 2.137207 4.493700 4.987390 2.877731 0.000000 6.744432 7.730464 4.654750 2.757264 3.173961 2.755256 2.123473 4.189398 4.847942 2.735529 1.107106 5.850852 4.614511 6.543746 5.458560 6.353391 2.141778 4.839421 4.713369 2.911581 1.760047 0.000000 4.986218 4.957961 2.785758 3.176427 5.330577 6.410982 3.439540 2.598222 2.188287 2.777452 4.400226 3.440383 1.093631 3.927900 2.162401 3.415065 5.372830 3.676792 2.202558 3.671711 5.163399 4.150369 0.000000 2.907220 2.927229 4.572964 7.584669 6.254882 8.186901 6.293912 5.884048 3.452888 6.553953 7.276856 2.172889 3.927110 1.092604 3.450157 2.185681 7.232771 6.587865 6.049995 5.603419 8.280980 7.442872 5.020496 0.000000 5.721254 2.932116 4.670809 5.491037 6.578396 7.586512 5.441242 4.972875 3.447342 5.132663 6.139918 3.909412 2.178255 3.447070 1.093146 2.176071 6.735360 6.038625 4.562257 5.480972 7.079551 5.688143 2.487921 4.352600 0.000000 5.441873 7.870350 5.156148 5.849086 0.994287 2.430290 3.611775 5.697757 5.329724 4.974044 3.291710 5.442609 5.906981 6.106814 6.527976 6.606819 1.981287 6.098964 6.631618 3.107122 3.941130 3.964034 6.183241 6.517732 7.204837 0.000000 0.4458361 0.1901223 0.1856170 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= 190 190 191 192 192 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 41423 LenC2= 7108 LenP2D= 22692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 194 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1660.78464824513 -1660.64772823915 0.136920005983 -1660.98927042617 -0.341542187021 -1660.90226054894 0.087009877228 -1661.10579227209 -0.203531723143 -1661.13815994901 -0.032367676926 -1661.13869911771 -0.000539168701 -1661.13895602524 -0.000256907522 -1661.13897720463 -0.000021179389 -1661.13898024918 -0.000003044552 -1661.13911643461 -0.000136185427 -1661.13911646867 -0.000000034066 -1661.13911658740 -0.000000118729 -1661.13911680501 -0.000000217613 -1661.13911685150 -0.000000046482 -1661.13911685355 -0.000000002057 -1661.13911685363 -0.000000000078 -1661.13911685368 -0.000000000050 -1661.13911685364 0.000000000039 -1661.13911685 19 1.656206304640e+03 -6.702260315356e+03 1.993979317035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.98729831e-02 2.00703434e-01 -6.57327933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013024201 0.025334865 -0.039248952 0.033709986 -0.034191818 -0.005197775 -0.002538777 0.005459502 -0.005421028 -0.018060397 -0.000567366 0.067889179 0.013672074 0.015178967 -0.023264724 -0.061713167 -0.021763917 0.025661971 -0.004314993 -0.001557776 0.001064888 -0.003918818 0.015251639 -0.003998593 -0.000654973 0.002031878 -0.009526663 0.013580446 -0.004860361 -0.055376375 0.007073413 -0.007532327 0.013530457 0.011985018 -0.020876108 0.028571391 -0.002727661 0.002140848 0.005551789 0.002931471 -0.001907090 -0.004107955 0.002165423 -0.004072799 0.007283650 -0.018449621 0.018649261 0.003461694 0.040550599 0.010182501 -0.011539429 -0.001356503 -0.004218107 0.008221926 -0.003361527 -0.000972235 0.002135598 0.002811733 0.002934346 0.001834151 0.004736004 0.003206804 -0.014928344 -0.003536636 0.005943998 0.000634622 -0.001413835 0.000183418 0.002285030 0.000095069 -0.000035371 -0.000176275 0.000631358 -0.000892496 0.000377681 0.001128516 -0.003050256 0.004282085 0.067889179 0.017584733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1661.16060122486 -1661.16068133096 -0.000080106101 -1661.16068104711 0.000000283851 -1661.16084139582 -0.000160348714 -1661.16083955447 0.000001841354 -1661.16084190390 -0.000002349429 -1661.16084186468 0.000000039212 -1661.16084191666 -0.000000051977 -1661.16084191706 -0.000000000404 -1661.16084191725 -0.000000000186 -1661.16084191728 -0.000000000035 -1661.16084191725 0.000000000032 -1661.16084192 12 1.655256431548e+03 -6.678207469619e+03 1.982413784257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718900 -100.715598 -18.842089 -18.827945 -18.794477 -18.755388 -14.050199 -10.069806 -10.022765 -10.001801 -9.988520 -9.986381 -9.984164 -9.977524 -9.945303 -9.942098 -9.941388 -9.197732 -9.194571 -7.023887 -7.020492 -7.009754 -7.009012 -7.006476 -7.006215 -1.046812 -1.006415 -0.968428 -0.966841 -0.871628 -0.837640 -0.803072 -0.767682 -0.730021 -0.703698 -0.698436 -0.660742 -0.599147 -0.588402 -0.564958 -0.552256 -0.522301 -0.508545 -0.475463 -0.461958 -0.453861 -0.443154 -0.438334 -0.432831 -0.421171 -0.419361 -0.408838 -0.393935 -0.388062 -0.374569 -0.368604 -0.364649 -0.361557 -0.342032 -0.335597 -0.317317 -0.312567 -0.305393 -0.283574 -0.282796 -0.278174 -0.262957 -0.247691 -0.241755 -0.229748 -0.213306 -0.077428 -0.071695 -0.058048 -0.048471 -0.046473 -0.009945 0.009848 0.031261 0.064140 0.071437 0.083528 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22.547833 22.552860 22.611092 22.657673 22.747396 31.463194 41.414499 41.498311 41.537500 41.539167 217.651641 217.759604 137.016896 137.016896 29.116354 29.116034 29.116959 29.117730 22.045107 15.957707 15.957311 15.956369 15.955430 15.956752 15.956549 15.957054 15.954151 15.954834 15.954763 21.398368 21.398139 20.478828 20.478945 20.497791 20.498377 20.497756 20.497676 2.511836 2.491756 2.728643 2.608838 2.143119 1.870684 2.560579 2.403310 1.764250 1.948617 1.948328 1.990576 1.775799 1.576891 1.938946 1.766692 1.530032 1.501249 1.343202 1.191865 1.908976 2.050242 1.281751 2.042121 1.561338 1.585422 1.577348 1.426862 1.537531 2.099044 2.169180 2.155081 1.732270 1.618180 1.697245 2.094092 1.969963 2.377040 2.412620 2.013643 2.441052 2.467674 1.669374 1.967825 2.181092 2.143260 2.286614 1.500877 1.755828 2.268691 2.580827 2.730442 1.642523 2.296636 1.612339 1.890903 1.284785 1.634267 1.599691 1.777139 1.781815 1.415142 2.555699 1.446291 1.374389 1.699041 1.372988 1.687040 1.203888 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561.872093 561.991444 1.655256431548D+03 PT3682.900S Thu Oct 5 04:36:47 2017 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 Cl Cl O O O O N C C C C C C C C C C H H H H H H H H H 0.039629 -0.001392 -0.261930 -0.225703 -0.431719 -0.190912 -0.364710 -0.444950 0.525946 0.207752 -0.445823 -0.364033 -0.301866 -0.186289 -0.223502 -0.162964 0.208822 0.262985 0.245863 0.362336 0.290041 0.263390 0.271893 0.278047 0.258275 0.390814 0.00000 -18.75539 -14.05020 -10.06981 -10.02277 -10.00180 -9.98852 -9.98638 -9.98416 -9.97752 -9.94530 -9.94210 -9.94139 -9.19773 -9.19457 -7.02389 -7.02049 -7.00975 -7.00901 -7.00648 -7.00621 -1.04681 -1.00642 -0.96843 -0.96684 -0.87163 -0.83764 -0.80307 -0.76768 -0.73002 -0.70370 -0.69844 -0.66074 -0.59915 -0.58840 -0.56496 -0.55226 -0.52230 -0.50855 -0.47546 -0.46196 -0.45386 -0.44315 -0.43833 -0.43283 -0.42117 -0.41936 -0.40884 -0.39394 -0.38806 -0.37457 -0.36860 -0.36465 -0.36156 -0.34203 -0.33560 -0.31732 -0.31257 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71890 -100.71560 -18.84209 -18.82794 -18.79448 -18.75539 -14.05020 -10.06981 -10.02277 -10.00180 -9.98852 -9.98638 -9.98416 -9.97752 -9.94530 -9.94210 -9.94139 -9.19773 -9.19457 -7.02389 -7.02049 -7.00975 -7.00901 -7.00648 -7.00621 -1.04681 -1.00642 -0.96843 -0.96684 -0.87163 -0.83764 -0.80307 -0.76768 -0.73002 -0.70370 -0.69844 -0.66074 -0.59915 -0.58840 -0.56496 -0.55226 -0.52230 -0.50855 -0.47546 -0.46196 -0.45386 -0.44315 -0.43833 -0.43283 -0.42117 -0.41936 -0.40884 -0.39394 -0.38806 -0.37457 -0.36860 -0.36465 -0.36156 -0.34203 -0.33560 -0.31732 -0.31257 -0.30539 -0.28357 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0.00083 -0.00213 -0.00264 -0.00115 0.02234 -0.02353 0.00835 0.00369 -0.06588 -0.02271 -0.00026 0.00030 -0.00123 -0.00859 -0.00684 0.00367 -0.00275 0.00566 -0.00045 -0.00051 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97478 1.01000 1.09240 0.92370 1.80183 1.79405 1.79143 0.22760 0.22803 0.22813 0.90923 0.81220 0.78024 0.94807 0.79280 0.73239 0.74384 1.22402 0.97463 1.01035 1.08921 0.92825 1.79500 1.79010 1.80237 0.22822 0.22841 0.22728 0.82137 0.76108 0.91905 0.82611 0.72517 0.94978 1.13233 0.85934 0.94372 0.91312 1.19587 1.14391 1.08880 0.39361 0.32185 0.27533 1.13253 0.85918 0.97409 0.86182 1.21782 1.10864 1.04642 0.42270 0.40252 0.23591 1.13234 0.85943 0.95193 0.88200 1.22018 1.23590 0.99556 0.46172 0.48435 0.21947 1.13256 0.85912 0.98029 0.85322 1.03843 1.03024 1.30193 0.26952 0.30301 0.44378 1.15913 0.83118 0.82545 0.69766 1.01779 1.09613 1.00850 0.22321 0.34478 0.17078 1.17439 0.81404 0.74596 0.67536 0.90941 0.95424 0.73870 0.13736 0.20291 0.09063 1.17441 0.81401 0.77374 0.25124 0.80942 0.80542 0.93036 0.12457 0.03552 -0.22591 1.17453 0.81417 0.79106 0.24400 0.84448 0.79080 0.85390 0.09478 0.14096 0.04550 1.17423 0.81431 0.73692 0.63313 0.85241 0.90714 0.91449 0.09414 0.14913 0.11207 1.17442 0.81394 0.73817 0.72728 0.87841 0.84499 0.83128 0.18833 0.10467 0.00394 1.17432 0.81415 0.75074 0.51348 0.84517 0.86562 0.92503 0.17303 0.07454 0.16397 1.17436 0.81406 0.75282 0.51333 0.82959 0.85373 0.94150 0.14702 0.02654 0.14286 1.17437 0.81409 0.75231 0.53643 0.82095 0.88627 0.91023 0.14358 0.15457 0.03412 1.17447 0.81403 0.74732 0.65310 0.81125 0.79830 0.93360 0.14430 0.04751 -0.01081 1.17468 0.81398 0.81143 0.23293 0.80298 0.77763 0.84280 0.10980 0.13787 0.10790 0.50831 0.22085 0.50816 0.24462 0.47631 0.13001 0.50206 0.21694 0.50122 0.21582 0.51193 0.21836 0.50663 0.21002 0.51027 0.22795 0.46747 0.13378 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 Cl Cl O O O O N C C C C C C C C C C H H H H H H H H H -0.014719 -0.044237 -0.267880 -0.261627 -0.442895 -0.212092 -0.374634 -0.442990 0.507226 0.205804 -0.387974 -0.305426 -0.300050 -0.195806 -0.226920 -0.113060 0.187999 0.270839 0.247211 0.393679 0.281002 0.282954 0.269708 0.283352 0.261788 0.398747 0.00000 -3.94868388e-02 2.91820064e-01 -5.17921089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1004 0.7417 -1.3164 1.5143 -122.1125 -114.6718 -115.6703 -3.8267 11.0523 0.4277 -4.6276 2.8131 1.8146 -3.8267 11.0523 0.4277 -52.1441 -31.6893 25.0739 -28.5531 27.2131 16.2237 -18.6032 -42.7069 48.2669 1.6350 -5183.2977 -1612.6878 -1831.7174 161.9138 567.8961 319.4347 -83.9888 657.6780 -154.3904 -1151.2887 -972.7025 -566.3386 -47.3449 208.3293 151.2094 0 -1661.1608419 3.239E-9 4.478E-5 -3.440534,2.0914491,1.3490849,-2.8450616,8.2171395,0.317973 C01 [X(C10H9Cl2N1O4)] -0.0394868 0.2918201 -0.5179211 @ 0.000000279 0.000000019 -0.000008326 0.000004857 -0.000017852 -0.000006491 -0.000000473 0.000085507 0.000041513 -0.000034238 -0.000000344 0.000158980 0.000056195 0.000053258 -0.000045042 -0.000142226 -0.000088301 0.000003577 -0.000012221 -0.000018072 0.000018296 0.000000618 -0.000015524 -0.000059075 0.000026596 -0.000090298 -0.000001265 0.000036264 0.000007344 -0.000186685 -0.000041300 -0.000005265 0.000020510 -0.000005605 0.000004188 -0.000033383 0.000018125 0.000010263 -0.000010686 -0.000022709 0.000000134 0.000064737 -0.000019271 0.000012245 0.000019975 0.000019489 -0.000025295 -0.000027242 0.000111588 0.000074435 0.000048643 -0.000004863 -0.000009949 0.000019573 0.000004223 0.000003415 0.000006489 0.000006954 0.000022032 0.000007153 0.000008033 0.000006829 -0.000018241 0.000016151 0.000017470 -0.000013692 -0.000005107 -0.000003869 0.000000993 0.000003642 -0.000008538 -0.000011654 -0.000006599 -0.000004012 0.000008738 -0.000018401 -0.000009821 0.000002605 269.01729999999986 AuxInfo=1/0/N:15,13,14,11,8,16,12,9,10,17,2,1,7,4,5,6,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26ClClOO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3;s4s7s8;s7;s1s9;s9;s12;s13;s2s14s15;s5s6s11;s8;s8;s7;s11;s11;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000087002 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.01729999999986 0 1 AuxInfo=1/0/N:15,13,14,11,8,16,12,9,10,17,2,1,7,4,5,6,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26ClClOO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3;s4s7s8;s7;s1s9;s9;s12;s13;s2s14s15;s5s6s11;s8;s8;s7;s11;s11;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19348.inp" -scrdir="/scratch/" chk=000087002-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 000087002 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 35 35 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 (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| 0.000212 0.000070 0.085348 0.022979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.059215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.3763634561 204 468 204 71 71 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 26 26 26 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 0 269.01729999999986 AuxInfo=1/0/N:15,13,14,11,8,16,12,9,10,17,2,1,7,4,5,6,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26ClClOO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3;s4s7s8;s7;s1s9;s9;s12;s13;s2s14s15;s5s6s11;s8;s8;s7;s11;s11;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552652 0.000000 2.955580 6.038529 0.000000 6.523501 7.977399 3.672101 0.000000 5.064138 7.542171 4.328941 4.868712 0.000000 7.328399 8.899563 6.140604 5.253501 2.328368 0.000000 4.979018 7.253100 2.758980 2.331679 2.617629 3.672310 0.000000 4.416546 6.918196 1.472005 2.449166 4.750910 6.128086 2.458431 0.000000 2.798506 4.638419 1.403478 4.249753 4.594755 6.369434 3.364283 2.462998 0.000000 5.299011 7.302594 2.519810 1.268886 3.980938 4.882089 1.372191 1.540587 3.224869 0.000000 6.185916 7.984036 4.200789 2.835265 2.419979 2.456161 1.462330 3.836162 4.635791 2.464178 0.000000 1.811875 4.092123 2.400346 5.611467 4.915345 6.918162 4.382712 3.744959 1.419387 4.516912 5.566644 0.000000 4.111419 4.109917 2.499619 4.011682 5.144562 6.521081 3.682641 2.905039 1.416870 3.324049 4.732627 2.439890 0.000000 2.779498 2.787106 3.708443 6.551025 5.703067 7.558319 5.411645 4.925263 2.464847 5.567462 6.432025 1.405524 2.834514 0.000000 4.628134 2.795591 3.772657 5.236443 5.904229 7.195571 4.858963 4.316576 2.457193 4.645790 5.721610 2.816277 1.412819 2.457978 0.000000 4.087203 1.820155 4.218960 6.370923 6.140880 7.673685 5.590855 5.130298 2.818277 5.597347 6.481242 2.418207 2.430796 1.409491 1.405579 0.000000 6.209685 8.111797 4.902032 4.329873 1.401940 1.245476 2.489152 4.929541 5.198082 3.773805 1.518661 5.800002 5.451263 6.553363 6.246007 6.740357 0.000000 4.709656 7.876551 2.045021 2.934746 5.173368 6.577470 2.987066 1.102967 3.310896 2.169441 4.316543 4.422215 3.950093 5.709141 5.350445 6.071262 5.386952 0.000000 4.961563 6.731257 2.146020 2.626792 5.682953 6.930394 3.317289 1.104314 2.691176 2.167854 4.582388 4.033488 2.718135 5.038889 4.054103 5.022582 5.771405 1.793641 0.000000 4.090007 6.911183 2.340421 3.241991 2.161480 3.848396 1.024940 2.595406 2.953976 2.088184 2.151805 3.720919 3.612903 4.818391 4.735691 5.225716 2.603011 3.062088 3.568666 0.000000 6.963981 9.044360 4.834743 2.908192 3.147252 2.765127 2.129699 4.238220 5.478219 2.826421 1.108107 6.473015 5.611650 7.428412 6.688073 7.504409 2.137207 4.493700 4.987389 2.877731 0.000000 6.744432 7.730464 4.654751 2.757264 3.173960 2.755257 2.123473 4.189398 4.847942 2.735530 1.107106 5.850852 4.614511 6.543746 5.458560 6.353391 2.141778 4.839421 4.713369 2.911581 1.760048 0.000000 4.986218 4.957960 2.785758 3.176427 5.330577 6.410982 3.439541 2.598223 2.188287 2.777452 4.400227 3.440383 1.093630 3.927899 2.162400 3.415064 5.372830 3.676793 2.202558 3.671711 5.163400 4.150369 0.000000 2.907221 2.927229 4.572964 7.584669 6.254882 8.186901 6.293911 5.884048 3.452888 6.553952 7.276857 2.172889 3.927111 1.092604 3.450158 2.185681 7.232771 6.587866 6.049995 5.603419 8.280979 7.442871 5.020495 0.000000 5.721254 2.932116 4.670809 5.491036 6.578396 7.586512 5.441242 4.972875 3.447342 5.132662 6.139918 3.909411 2.178254 3.447070 1.093146 2.176071 6.735360 6.038625 4.562256 5.480971 7.079550 5.688143 2.487920 4.352600 0.000000 5.441873 7.870351 5.156148 5.849087 0.994288 2.430290 3.611776 5.697758 5.329724 4.974044 3.291711 5.442609 5.906982 6.106814 6.527976 6.606819 1.981287 6.098965 6.631618 3.107123 3.941130 3.964034 6.183242 6.517733 7.204837 0.000000 C10H9Cl2NO4 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 0 269.01729999999986 AuxInfo=1/0/N:15,13,14,11,8,16,12,9,10,17,2,1,7,4,5,6,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26ClClOO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s3;s4s7s8;s7;s1s9;s9;s12;s13;s2s14s15;s5s6s11;s8;s8;s7;s11;s11;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4458361 0.1901223 0.1856170 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= 8256 NPrTT= 41423 LenC2= 7108 LenP2D= 22692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1660.81562746201 -1660.03731459928 0.778312862731 -1660.64246539233 -0.605150793056 -1661.09362208887 -0.451156696538 -1661.09436451886 -0.000742429988 -1661.10643528315 -0.012070764294 -1661.15873127212 -0.052295988969 -1661.16070793113 -0.001976659008 -1661.16081080562 -0.000102874494 -1661.16086528351 -0.000054477891 -1661.16086756501 -0.000002281492 -1661.16081639352 0.000051171491 -1661.16081673645 -0.000000342938 -1661.16081651589 0.000000220562 -1661.16081692368 -0.000000407787 -1661.16081695070 -0.000000027020 -1661.16081695177 -0.000000001077 -1661.16081695187 -0.000000000095 -1661.16081695188 -0.000000000014 -1661.16081695189 -0.000000000010 -1661.16081695 20 1.655256519979e+03 -6.678207376346e+03 1.982413675959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939927. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 2.54D+02 8.44D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 8.73D+01 2.86D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 4.42D-01 1.27D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 6.67D-04 2.97D-03. 71 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 1.65D-07 3.19D-05. 11 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 1.95D-11 8.15D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 3.82D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.117 26.570 126.003 10.109 -9.636 146.507 258.149 58.456 225.612 29.404 -37.106 299.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1505.500S Thu Oct 5 04:43:16 2017 -100.71891 -100.71560 -18.84208 -18.82795 -18.79448 -18.75538 -14.05019 -10.06980 -10.02276 -10.00181 -9.98851 -9.98637 -9.98417 -9.97752 -9.94530 -9.94210 -9.94138 -9.19774 -9.19458 -7.02390 -7.02050 -7.00976 -7.00902 -7.00648 -7.00622 -1.04681 -1.00642 -0.96842 -0.96684 -0.87162 -0.83764 -0.80308 -0.76768 -0.73002 -0.70370 -0.69844 -0.66074 -0.59914 -0.58840 -0.56496 -0.55225 -0.52230 -0.50854 -0.47546 -0.46196 -0.45386 -0.44315 -0.43833 -0.43283 -0.42117 -0.41936 -0.40884 -0.39394 -0.38806 -0.37457 -0.36860 -0.36465 -0.36156 -0.34203 -0.33560 -0.31732 -0.31257 -0.30539 -0.28358 -0.28280 -0.27818 -0.26295 -0.24769 -0.24175 -0.22975 -0.21331 -0.07743 -0.07170 -0.05805 -0.04846 -0.04647 -0.00995 0.00985 0.03126 0.06412 0.07143 0.08352 0.08927 0.10129 0.10475 0.12360 0.12951 0.13588 0.14214 0.15567 0.16608 0.16800 0.17607 0.18202 0.20517 0.21455 0.22870 0.22958 0.24393 0.26042 0.26209 0.26664 0.27357 0.28703 0.30163 0.30854 0.31829 0.32846 0.33167 0.33900 0.34157 0.35099 0.35627 0.37742 0.38000 0.38422 0.38780 0.39469 0.40142 0.40891 0.43383 0.44757 0.45382 0.46233 0.47582 0.48713 0.49533 0.50367 0.53170 0.55488 0.57154 0.57920 0.58048 0.58879 0.59329 0.62569 0.63277 0.64653 0.66508 0.67365 0.68795 0.70233 0.72011 0.72901 0.74507 0.75501 0.77633 0.78690 0.80218 0.80832 0.82524 0.84765 0.86100 0.86669 0.88889 0.89438 0.91090 0.92911 0.95275 0.96713 0.97521 1.01313 1.03991 1.05176 1.07102 1.10785 1.11315 1.15792 1.18118 1.20317 1.26298 1.28335 1.29986 1.40340 1.42455 1.55372 1.64451 1.67944 1.78486 5.85780 5.86820 5.88850 5.89562 5.89986 5.90474 8.75784 8.84842 22.21884 22.34508 22.40340 22.48265 22.54440 22.54784 22.55287 22.61109 22.65768 22.74740 31.46320 41.41450 41.49831 41.53750 41.53917 217.65163 217.75959 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 Cl Cl O O O O N C C C C C C C C C C H H H H H H H H H -0.014725 -0.044195 -0.267880 -0.261576 -0.442880 -0.212099 -0.374518 -0.442823 0.506974 0.205673 -0.387975 -0.305353 -0.299884 -0.195813 -0.226862 -0.113194 0.187991 0.270795 0.247181 0.393635 0.280995 0.282947 0.269738 0.283333 0.261777 0.398739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O O N C C C C C C C C C C -0.014725 -0.044195 -0.267880 -0.261576 -0.044141 -0.212099 0.019117 0.075153 0.506974 0.205673 0.175967 -0.305353 -0.030146 0.087520 0.034915 -0.113194 0.187991 0.00000 5.25300271e-02 -2.10343824e-01 5.55081603e-01 1.59117418e+02 2.65703411e+01 1.26003006e+02 1.01088687e+01 -9.63568219e+00 1.46506845e+02 -7.5534 -7.1444 0.0025 0.0026 0.0036 2.8970 12.1596 21.2799 30.5679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1484 20.9219 30.5460 46.1059 57.9338 78.0458 118.9374 158.9213 165.8461 172.4887 203.6359 225.6516 257.9404 301.6798 336.7212 365.3625 388.5674 418.2018 441.0780 464.7202 494.1557 542.2238 548.1628 561.8819 578.6113 618.9676 645.7354 657.3318 685.2507 699.1675 702.8801 795.2238 803.9545 823.2284 862.8579 929.5805 932.4256 979.7209 983.3778 1001.0690 1031.3279 1078.0742 1086.5970 1123.8419 1153.3776 1205.0922 1216.6321 1231.7813 1237.6656 1256.0366 1304.5564 1325.5243 1333.5460 1361.7157 1385.9047 1455.7588 1458.3455 1460.7075 1495.2883 1572.0076 1593.7230 1620.3382 1685.8473 2992.6655 3027.0304 3033.5360 3097.4482 3159.5285 3180.1426 3183.7325 3516.4551 3536.7547 9.4503 10.2282 7.0360 5.8365 8.9868 7.0124 8.0513 4.9364 5.9628 8.8156 4.5498 7.4838 8.1156 4.3252 8.1370 6.4464 8.7426 6.5860 3.3859 6.5560 1.9043 4.2806 4.1507 4.0033 4.3551 7.1526 1.4279 4.5963 6.5723 2.4354 1.4066 7.1902 1.4182 4.7763 1.3879 6.1562 1.3386 2.2304 5.3859 2.1269 4.0123 2.0302 2.5293 4.7678 1.3211 1.6199 1.0960 1.9620 1.5618 1.3736 2.4160 1.3001 1.5786 4.8172 5.3157 1.2483 1.4818 1.3191 2.2403 7.5799 7.6750 9.1984 9.3929 1.0612 1.0586 1.0985 1.1058 1.0885 1.0963 1.0939 1.0781 1.0646 0.0008 0.0026 0.0039 0.0073 0.0178 0.0252 0.0671 0.0735 0.0966 0.1545 0.1112 0.2245 0.3181 0.2319 0.5436 0.5070 0.7777 0.6786 0.3881 0.8342 0.2740 0.7415 0.7348 0.7447 0.8590 1.6146 0.3508 1.1701 1.8183 0.7014 0.4094 2.6790 0.5401 1.9071 0.6088 3.1343 0.6857 1.2613 3.0687 1.2558 2.5144 1.3902 1.7595 3.5480 1.0355 1.3860 0.9558 1.7540 1.4096 1.2768 2.4225 1.3459 1.6540 5.2628 6.0156 1.5586 1.8568 1.6582 2.9512 11.0363 11.4856 14.2289 15.7285 5.5996 5.7149 5.9560 6.2508 6.4024 6.5323 6.5330 7.8545 7.8461 0.0470 0.7157 4.2201 3.1389 4.3666 0.8462 0.1172 0.0446 0.1329 0.8289 5.0195 16.7321 2.1996 5.8503 5.8707 1.3516 1.4240 6.7403 4.8115 28.9688 37.6171 31.1243 5.8814 1.5702 9.7791 31.8836 104.0664 8.4857 62.9409 52.8680 91.9309 27.5032 54.1075 15.2144 20.6844 68.0923 0.5864 11.0631 9.6234 3.3714 64.7900 182.8417 54.0172 7.6935 2.5562 42.7288 0.8154 114.3950 14.9032 57.2278 45.9918 5.7403 4.8899 20.1990 2.9729 105.3523 133.5767 99.6858 244.5624 21.9232 6.2693 213.2583 263.5692 21.0767 19.4947 4.3194 5.8878 3.0926 0.3649 1.0753 65.2094 41.7441 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.04 -0.06 -0.02 -0.18 0.14 0.08 0.00 -0.10 -0.04 -0.03 -0.07 0.01 0.32 0.09 -0.10 0.36 0.15 -0.07 0.00 -0.11 0.02 -0.01 -0.09 -0.04 -0.04 -0.05 -0.01 -0.02 -0.09 0.00 0.02 -0.08 0.05 -0.06 -0.03 0.00 -0.06 -0.02 0.00 -0.10 0.03 0.03 -0.10 0.03 0.03 -0.12 0.06 0.04 0.25 0.07 -0.05 0.01 -0.10 -0.05 -0.02 -0.06 -0.05 0.02 -0.12 0.00 -0.03 -0.05 0.26 -0.09 -0.20 -0.07 -0.04 -0.05 -0.01 -0.12 0.05 0.04 -0.11 0.06 0.04 0.47 0.19 -0.15 -0.25 0.26 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