Gaussian 09 GINC-KIMIK2032 CBGUSER 000280669 EM64L-G09RevD.01 24-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 247.03319999999985 0 1 AuxInfo=1/0/N:11,15,12,13,7,8,5,6,16,14,9,10,2,1,3,4/E:(3,4)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:22ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;s5;s3s6;s4s6;s5;s9;s10s12;s1s8;s11;s2s14s15;s7;s8;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26157.inp" -scrdir="/scratch/" chk=000280669.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 000280669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 8 8 9 10 11 11 12 12 13 14 15 15 14 16 9 10 7 8 11 7 9 10 17 14 18 12 13 15 19 13 20 21 16 16 22 1.7129 1.7113 1.202 1.2032 1.467 1.4106 1.4041 1.3408 1.507 1.4953 1.1085 1.3931 1.0923 1.511 1.5161 1.3985 1.096 1.3371 1.0801 1.0801 1.4034 1.3955 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 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 7 7 8 7 7 9 5 5 6 5 5 14 3 3 6 4 4 6 5 5 15 9 9 13 10 10 12 1 1 8 11 11 16 2 2 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 11 11 9 10 10 6 17 17 14 18 18 6 12 12 6 13 13 15 19 19 13 20 20 12 21 21 8 16 16 16 22 22 14 15 15 117.6286 122.7666 119.5919 122.0737 131.5224 106.3621 128.6283 114.0123 117.3468 119.5749 120.6492 119.7733 126.9742 126.8228 106.2023 128.8226 125.08 106.0768 120.6012 120.1468 119.2483 110.4248 120.3777 129.1972 110.821 120.0527 129.125 119.6993 119.8439 120.4566 119.5163 120.216 120.2655 119.8407 119.9052 120.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 8 8 9 9 10 10 7 7 10 10 7 7 9 9 5 5 18 18 3 3 6 6 4 4 6 6 5 5 19 19 9 9 20 20 1 1 8 8 11 11 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 6 17 6 17 14 18 14 18 15 19 15 19 5 17 5 17 3 12 3 12 4 13 4 13 1 16 1 16 13 20 13 20 12 21 12 21 16 22 16 22 10 21 10 21 2 15 2 15 2 14 2 14 145.6424 -33.0193 -35.6677 145.6706 179.4626 -1.1166 0.7295 -179.8496 -178.8543 1.8573 -0.1892 -179.4776 -177.4367 1.187 -0.1297 178.494 -4.7568 174.9372 177.3443 -2.9617 7.3558 -174.2489 -175.0223 3.373 179.4521 -0.7549 0.0262 179.8192 -178.91 1.2894 1.3954 -178.4052 175.8101 -3.8093 -2.6622 177.7184 -0.3301 -179.8048 178.9646 -0.5101 0.7796 -179.6451 -179.4423 0.133 0.0937 -179.9719 -179.6989 0.2354 -179.7557 0.31 -0.2813 179.7844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 6786 NPrTT= 34282 LenC2= 5853 LenP2D= 19353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.66D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00612 0.00927 0.01172 0.01389 0.01681 0.01813 0.02003 0.02058 0.02071 0.02088 0.02097 0.02101 0.02120 0.02124 0.02199 0.02307 0.03483 0.04307 0.04467 0.15314 0.15877 0.15992 0.15999 0.16002 0.16073 0.21476 0.22693 0.23122 0.23404 0.24050 0.24622 0.24934 0.24967 0.25000 0.25035 0.25304 0.26495 0.29642 0.30547 0.31169 0.31775 0.32755 0.33994 0.34470 0.34489 0.34552 0.35373 0.35899 0.35988 0.40658 0.41690 0.44785 0.45267 0.45914 0.46628 0.51447 0.54913 0.70615 0.85757 1.03412 RFO step: Lambda=-1.59259804D-07. 1 2 0.00056447 0.00000021 0.00000138 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41894 3.40797 2.38489 2.39498 2.75839 2.70023 2.70086 2.60457 2.84946 2.82422 2.08635 2.65177 2.06963 2.83770 2.84782 2.65546 2.06854 2.58443 2.06409 2.06449 2.67190 2.67126 2.06703 2.03414 2.18109 2.06795 2.08054 2.35057 1.85207 2.32746 1.99710 1.95862 2.11099 2.09479 2.07740 2.21255 2.20026 1.87038 2.26621 2.15650 1.86048 2.09821 2.08655 2.09843 1.91004 2.13789 2.23525 1.93181 2.11676 2.23462 2.07383 2.11681 2.09254 2.10377 2.10141 2.07800 2.11596 2.07432 2.09290 3.13898 -0.00111 -0.00266 3.14043 -3.14070 0.00022 0.00095 -3.14132 3.14056 -0.00006 -0.00109 3.14147 -3.14061 -0.00050 -0.00202 3.13810 -0.00241 3.13958 3.14140 0.00020 0.00287 -3.13899 -3.14145 -0.00012 -3.14148 0.00010 0.00078 -3.14082 -3.14142 0.00005 -0.00022 3.14125 3.14133 -0.00029 -0.00001 3.14155 0.00020 -3.14084 3.14081 -0.00022 0.00014 -3.14142 -3.14132 0.00031 -0.00123 3.14056 3.14037 -0.00102 -3.14052 0.00087 0.00052 -3.14127 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00002 -0.00002 -0.00006 -0.00001 -0.00005 -0.00005 0.00001 0.00002 -0.00009 -0.00004 -0.00005 -0.00006 -0.00007 0.00000 -0.00004 0.00006 -0.00002 -0.00004 0.00008 -0.00004 0.00008 -0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00006 -0.00007 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00015 -0.00015 -0.00010 -0.00009 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00004 -0.00008 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00008 0.00001 -0.00009 -0.00006 -0.00001 0.00008 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00012 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00005 -0.00008 0.00001 0.00006 -0.00002 -0.00003 0.00005 0.00035 -0.00018 0.00062 0.00010 0.00008 0.00011 -0.00018 -0.00014 -0.00014 -0.00016 0.00014 0.00011 -0.00049 0.00003 -0.00058 -0.00006 0.00003 -0.00034 0.00010 -0.00028 -0.00007 0.00040 -0.00015 0.00032 -0.00002 0.00009 -0.00006 0.00006 -0.00025 -0.00019 0.00012 0.00018 0.00018 0.00019 -0.00026 -0.00024 -0.00002 -0.00005 0.00001 -0.00002 0.00008 0.00007 0.00002 0.00000 0.00005 0.00015 -0.00007 0.00004 0.00003 -0.00007 0.00006 -0.00004 0.00010 0.00009 0.00006 0.00004 -0.00002 -0.00004 -0.00006 0.00000 -0.00021 -0.00007 -0.00006 -0.00012 -0.00001 -0.00012 -0.00013 0.00001 0.00006 -0.00014 -0.00009 -0.00009 -0.00005 -0.00014 0.00001 -0.00013 0.00014 -0.00001 -0.00003 0.00014 -0.00010 0.00007 -0.00013 0.00007 0.00004 0.00008 -0.00012 -0.00005 -0.00005 0.00010 0.00014 -0.00020 0.00007 -0.00006 0.00009 -0.00003 -0.00004 -0.00004 0.00008 -0.00003 -0.00007 0.00009 0.00004 -0.00003 -0.00001 0.00005 0.00001 -0.00006 -0.00003 0.00004 -0.00001 -0.00102 -0.00125 -0.00056 -0.00079 0.00030 0.00023 -0.00013 -0.00020 -0.00030 -0.00068 0.00016 -0.00021 0.00047 0.00069 0.00131 0.00154 0.00037 0.00046 -0.00026 -0.00017 -0.00056 -0.00067 0.00021 0.00010 -0.00019 -0.00005 -0.00012 0.00002 0.00028 0.00037 0.00019 0.00029 -0.00008 -0.00016 0.00002 -0.00006 -0.00002 -0.00025 0.00036 0.00013 -0.00014 -0.00005 -0.00024 -0.00015 -0.00001 0.00034 -0.00016 0.00019 0.00018 -0.00016 0.00040 0.00006 -0.00004 -0.00006 -0.00004 -0.00005 -0.00003 0.00000 -0.00006 -0.00003 -0.00020 -0.00010 -0.00005 -0.00012 -0.00004 -0.00014 -0.00015 0.00000 0.00008 -0.00015 -0.00012 -0.00014 -0.00013 -0.00015 0.00000 -0.00010 0.00011 -0.00002 -0.00006 0.00017 -0.00011 0.00015 -0.00012 -0.00003 -0.00003 0.00007 -0.00004 -0.00003 -0.00007 0.00010 0.00014 -0.00021 0.00007 0.00000 -0.00003 0.00003 -0.00004 -0.00003 0.00006 -0.00003 -0.00004 0.00007 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00067 -0.00143 0.00006 -0.00069 0.00038 0.00034 -0.00031 -0.00034 -0.00044 -0.00084 0.00030 -0.00010 -0.00002 0.00072 0.00074 0.00148 0.00040 0.00011 -0.00016 -0.00045 -0.00063 -0.00027 0.00006 0.00042 -0.00021 0.00004 -0.00018 0.00008 0.00003 0.00018 0.00032 0.00047 0.00009 0.00003 -0.00024 -0.00030 -0.00004 -0.00030 0.00036 0.00011 -0.00005 0.00002 -0.00022 -0.00015 0.00004 0.00049 -0.00023 0.00023 0.00021 -0.00023 0.00047 0.00002 3.41890 3.40791 2.38485 2.39493 2.75836 2.70023 2.70081 2.60454 2.84926 2.82412 2.08630 2.65165 2.06959 2.83756 2.84767 2.65547 2.06863 2.58428 2.06397 2.06435 2.67177 2.67111 2.06703 2.03405 2.18121 2.06793 2.08048 2.35074 1.85196 2.32761 1.99698 1.95860 2.11097 2.09486 2.07736 2.21252 2.20019 1.87048 2.26635 2.15629 1.86055 2.09821 2.08652 2.09846 1.91001 2.13787 2.23531 1.93178 2.11672 2.23469 2.07384 2.11676 2.09258 2.10375 2.10143 2.07800 2.11592 2.07433 2.09294 3.13831 -0.00253 -0.00260 3.13973 -3.14032 0.00055 0.00064 3.14152 3.14012 -0.00090 -0.00079 3.14138 -3.14064 0.00022 -0.00128 3.13958 -0.00201 3.13969 3.14124 -0.00025 0.00224 -3.13927 -3.14139 0.00030 3.14149 0.00014 0.00061 -3.14074 -3.14139 0.00023 0.00010 -3.14146 3.14143 -0.00026 -0.00025 3.14125 0.00016 -3.14113 3.14117 -0.00012 0.00009 -3.14140 -3.14153 0.00016 -0.00120 3.14105 3.14014 -0.00079 -3.14031 0.00064 0.00098 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000027 0.002216 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275216e-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 1 2 3 4 5 5 5 6 6 6 7 8 8 9 10 11 11 12 12 13 14 15 15 14 16 9 10 7 8 11 7 9 10 17 14 18 12 13 15 19 13 20 21 16 16 22 1.8092 1.8034 1.262 1.2674 1.4597 1.4289 1.4292 1.3783 1.5079 1.4945 1.104 1.4033 1.0952 1.5016 1.507 1.4052 1.0946 1.3676 1.0923 1.0925 1.4139 1.4136 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 8 7 7 9 5 5 6 5 5 14 3 3 6 4 4 6 5 5 15 9 9 13 10 10 12 1 1 8 11 11 16 2 2 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 11 11 9 10 10 6 17 17 14 18 18 6 12 12 6 13 13 15 19 19 13 20 20 12 21 21 8 16 16 16 22 22 14 15 15 116.5479 124.9674 118.4847 119.2064 134.6776 106.1158 133.3537 114.4254 112.2208 120.9509 120.0226 119.0265 126.7696 126.0655 107.1649 129.8443 123.5582 106.5974 120.2185 119.5505 120.231 109.4375 122.4923 128.0702 110.6844 121.2812 128.0344 118.8219 121.2841 119.894 120.5372 120.4021 119.0607 121.2357 118.8497 119.9146 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 11 11 7 7 11 11 7 7 8 8 9 9 10 10 7 7 10 10 7 7 9 9 5 5 18 18 3 3 6 6 4 4 6 6 5 5 19 19 9 9 20 20 1 1 8 8 11 11 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 6 17 6 17 14 18 14 18 15 19 15 19 5 17 5 17 3 12 3 12 4 13 4 13 1 16 1 16 13 20 13 20 12 21 12 21 16 22 16 22 10 21 10 21 2 15 2 15 2 14 2 179.8506 -0.0635 -0.1527 179.9332 -179.9487 0.0124 0.0543 180.0154 179.9407 -0.0036 -0.0626 179.9931 -179.944 -0.0285 -0.1155 179.8 -0.1381 179.8848 179.9889 0.0117 0.1642 -179.8511 -179.9916 -0.007 180.0064 0.0057 0.045 -179.9557 -179.99 0.003 -0.0126 -180.0196 179.9851 -0.0165 -0.0007 179.9977 0.0112 -179.9566 179.9551 -0.0127 0.0083 -179.99 -179.9842 0.0176 -0.0708 179.941 179.9299 -0.0584 -179.9385 0.05 0.0297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.03319999999985 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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0.91245 0.11297 0.18038 0.12027 1.17446 0.81398 0.76665 0.53670 0.95752 0.86838 0.77239 0.16027 0.05751 0.15980 1.17447 0.81397 0.76726 0.53236 0.90602 0.90636 0.78324 0.04610 0.14587 0.17816 1.17431 0.81389 0.74354 0.64185 0.89838 0.86318 0.85589 0.01510 0.18637 -0.06448 1.17435 0.81404 0.75324 0.51410 0.91729 0.80100 0.91238 -0.01279 0.22101 0.13562 1.17434 0.81388 0.74882 0.63300 0.82215 0.85461 0.93166 -0.02490 0.19261 -0.00048 0.50695 0.22154 0.51187 0.21776 0.50728 0.21410 0.51333 0.21191 0.51310 0.21242 0.51141 0.22463 1.8078 -0.8255 -0.9138 2.1874 -104.0149 -108.9786 -103.0083 -8.7984 -2.1864 -1.6313 1.3190 -3.6447 2.3256 -8.7984 -2.1864 -1.6313 271.1800 -37.9292 -20.9628 58.8485 -64.1375 -37.2175 53.0681 -11.3848 -4.5116 -10.5566 -6228.4577 -614.3554 -784.2565 51.7555 95.6352 178.6328 -243.9795 157.6099 -225.7840 -1195.4831 -1214.8900 -243.7358 -91.4382 21.3839 65.9557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03319999999985 AuxInfo=1/0/N:11,15,12,13,7,8,5,6,16,14,9,10,2,1,3,4/E:(3,4)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:22ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;s5;s3s6;s4s6;s5;s9;s10s12;s1s8;s11;s2s14s15;s7;s8;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.288593 0.000000 7.564902 8.991379 0.000000 7.544523 6.981976 4.845151 0.000000 4.118416 4.645948 4.385746 3.542914 0.000000 6.575553 7.163171 2.478835 2.503380 2.606256 0.000000 5.217705 6.103080 2.942138 3.275621 1.459676 1.378279 0.000000 2.773137 4.111294 5.047661 4.969232 1.428900 3.803860 2.456996 0.000000 7.597271 8.555973 1.262029 3.645628 3.919558 1.507870 2.490287 4.895415 0.000000 7.549406 7.533521 3.627540 1.267371 3.431165 1.494512 2.651387 4.816898 2.399647 0.000000 4.641764 4.095109 5.445538 3.023963 1.429234 3.229403 2.562154 2.456104 4.717840 3.438973 0.000000 8.931268 9.547966 2.465566 3.562953 5.028016 2.421797 3.720384 6.177349 1.501648 2.365886 5.518091 0.000000 8.902637 9.038393 3.553005 2.447212 4.813136 2.406512 3.775279 6.135733 2.343539 1.507002 4.943308 1.367621 0.000000 1.809227 2.809979 6.448096 5.763628 2.464417 5.044703 3.762038 1.403255 6.241534 5.861768 2.832727 7.457309 7.273643 0.000000 4.127268 2.776798 6.761621 4.206534 2.457428 4.625660 3.827413 2.818261 6.102054 4.795617 1.405210 6.921747 6.302415 2.447617 0.000000 2.815879 1.803418 7.194743 5.453176 2.842830 5.380490 4.299668 2.438437 6.756344 5.855754 2.447721 7.781344 7.347844 1.413910 1.413572 0.000000 5.120664 6.587863 2.482893 4.315911 2.163875 2.066278 1.104047 2.569395 2.548607 3.528380 3.495561 4.000230 4.396888 3.972252 4.620408 4.815478 0.000000 2.876149 4.968633 4.692523 5.639989 2.192537 4.020403 2.653466 1.095200 4.818847 5.262046 3.453604 6.230515 6.425502 2.158700 3.913404 3.425421 2.284149 0.000000 5.736367 4.949562 5.417085 2.034734 2.187256 2.987270 2.816233 3.449856 4.483744 2.723568 1.094627 5.002480 4.211150 3.927354 2.172954 3.439924 3.891286 4.362854 0.000000 9.870155 10.617599 2.833096 4.584928 6.059101 3.463696 4.699466 7.144491 2.282585 3.431388 6.604347 1.092270 2.214879 8.459089 8.008898 8.842035 4.826353 7.101181 6.092607 0.000000 9.819211 9.692601 4.584502 2.777545 5.702752 3.442867 4.786005 7.073460 3.411238 2.274707 5.629300 2.214731 1.092481 8.136029 6.920590 8.073008 5.468885 7.438523 4.759616 2.714258 0.000000 4.983007 2.883272 7.617862 4.407175 3.452211 5.339767 4.729309 3.911960 6.844869 5.232399 2.174114 7.497727 6.711299 3.432518 1.093827 2.167195 5.607006 5.007036 2.509888 8.589700 7.184172 0.000000 0.9775873 0.1851227 0.1556483 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 34282 LenC2= 5788 LenP2D= 19070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1530.13976536512 -1530.06971612171 0.070049243416 -1530.35290684595 -0.283190724239 -1530.37041010596 -0.017503260011 -1530.42404043879 -0.053630332832 -1530.42812545870 -0.004085019906 -1530.42858273697 -0.000457278273 -1530.42861162863 -0.000028891664 -1530.42863180186 -0.000020173230 -1530.42867211782 -0.000040315955 -1530.42867173700 0.000000380814 -1530.42867222813 -0.000000491128 -1530.42867240050 -0.000000172372 -1530.42867243963 -0.000000039126 -1530.42867244158 -0.000000001954 -1530.42867244173 -0.000000000149 -1530.42867244173 0.000000000004 -1530.42867244175 -0.000000000018 -1530.42867244 18 1.526128021967e+03 -5.940761190922e+03 1.718764572280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.11232235e-01 -3.24768420e-01 -3.59521917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.030575532 0.012288592 0.036422959 -0.045570323 -0.010012381 -0.011796891 0.022985674 0.071369424 0.045300272 -0.056318524 -0.051939078 -0.045041139 0.011647769 0.004994880 0.005680728 0.026105197 -0.008485757 -0.008713837 -0.025348605 0.016963166 0.009931327 0.001909273 0.003898577 0.000690121 -0.022105453 -0.066928897 -0.041777442 0.057230823 0.041833362 0.040681379 0.003097296 -0.006523925 -0.016207748 0.009125184 0.020474309 0.013767983 -0.017421098 -0.013892845 -0.010214924 0.021710124 -0.005516834 -0.016584912 0.005783275 -0.002275053 -0.007688333 0.025624436 0.003950841 0.003654998 0.003504077 -0.005316116 0.001208015 0.000240118 0.001082080 0.001183248 -0.004280009 0.002111966 0.003128932 0.009387623 -0.000999852 0.000709148 0.004508734 -0.007148656 -0.003833947 -0.001240062 0.000072198 -0.000499936 0.071369424 0.024367078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1530.45677662311 -1530.45685844471 -0.000081821604 -1530.45684295040 0.000015494313 -1530.45686012489 -0.000017174491 -1530.45699146757 -0.000131342677 -1530.45699096377 0.000000503793 -1530.45699162166 -0.000000657885 -1530.45699165681 -0.000000035154 -1530.45699175694 -0.000000100131 -1530.45699175814 -0.000000001199 -1530.45699175824 -0.000000000098 -1530.45699175825 -0.000000000006 -1530.45699176 12 1.524982595793e+03 -5.880131605623e+03 1.689044772634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729654 -100.726009 -18.786951 -18.783587 -10.019869 -10.013746 -10.002525 -9.999001 -9.960755 -9.958405 -9.956593 -9.955791 -9.952060 -9.946541 -9.946401 -9.936010 -9.208543 -9.204896 -7.034606 -7.031108 -7.020735 -7.019708 -7.016804 -7.016201 -0.978348 -0.973742 -0.854070 -0.812947 -0.800027 -0.792997 -0.743911 -0.706848 -0.688950 -0.626353 -0.619834 -0.589544 -0.565843 -0.519235 -0.503001 -0.473070 -0.464752 -0.452173 -0.435988 -0.421537 -0.414039 -0.412443 -0.403756 -0.392409 -0.391784 -0.382174 -0.375257 -0.362417 -0.360290 -0.340138 -0.333890 -0.317366 -0.299557 -0.285292 -0.281508 -0.280434 -0.252472 -0.244356 -0.236011 -0.222734 -0.147739 -0.139418 -0.074296 -0.060081 -0.053162 -0.000674 0.000089 0.037830 0.079195 0.082519 0.099715 0.101675 0.115785 0.123881 0.129469 0.138869 0.148988 0.168409 0.182016 0.194113 0.203853 0.219742 0.226316 0.228519 0.244287 0.251723 0.264323 0.279167 0.286448 0.291806 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97490 1.00982 1.09387 0.92254 1.79480 1.79670 1.79573 0.22771 0.22797 0.22793 0.82471 0.84450 0.83349 0.78741 0.84749 0.82149 0.74385 1.22400 0.97492 1.00979 1.09511 0.92089 1.78251 1.80266 1.80203 0.22874 0.22737 0.22730 0.66740 0.92179 0.91517 0.56109 0.94991 0.92796 1.13257 0.85910 0.98182 0.85810 1.33728 1.00034 1.01796 0.43261 0.29773 0.26374 1.13255 0.85911 0.97694 0.87448 1.24669 1.04740 1.06661 0.36808 0.34003 0.30716 1.17436 0.81391 0.75651 0.42109 0.90376 0.83694 0.86727 -0.13378 -0.00971 -0.13445 1.17431 0.81384 0.74497 0.46728 0.91512 0.84338 0.85834 -0.06754 0.07736 -0.01018 1.17445 0.81378 0.76016 0.62727 0.92754 0.79557 0.85794 -0.03687 0.19898 0.20761 1.17439 0.81394 0.75415 0.55422 0.90229 0.83164 0.87590 0.03941 0.21249 0.20984 1.17461 0.81381 0.79190 0.36917 0.92226 0.75886 0.79730 0.14678 0.13572 0.11081 1.17460 0.81376 0.78913 0.38321 0.89849 0.77094 0.80913 0.02847 0.14756 0.12991 1.17441 0.81391 0.75779 0.58972 0.93944 0.81105 0.85380 0.10050 0.18451 0.14912 1.17449 0.81401 0.76617 0.55391 0.95139 0.78861 0.83781 0.15858 0.13332 0.08936 1.17450 0.81400 0.76771 0.54457 0.90435 0.80858 0.86123 0.06256 0.17667 0.13876 1.17443 0.81391 0.73691 0.71054 0.88159 0.83083 0.84098 -0.00095 0.09675 0.00728 1.17438 0.81404 0.75414 0.53220 0.91473 0.82937 0.87238 -0.01547 0.17830 0.17141 1.17448 0.81390 0.74569 0.68525 0.78465 0.86753 0.88475 -0.01606 0.12106 0.04381 0.50836 0.22039 0.50954 0.22430 0.50026 0.17598 0.50724 0.21868 0.50716 0.22028 0.50954 0.22507 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 Cl Cl O O C C C C C C C C C C C C H H H H H H 0.001106 0.017520 -0.181264 -0.219031 0.504102 0.183126 -0.326432 -0.368264 -0.021216 0.054796 -0.374222 -0.267656 -0.252938 -0.092292 -0.225465 -0.105061 0.271251 0.266160 0.323760 0.274079 0.272557 0.265386 0.00000 7.37373048e-01 -3.88117105e-01 -3.85531362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8742 -0.9865 -0.9799 2.3337 -101.7403 -107.8578 -109.2689 -3.8256 -4.3979 -1.8033 4.5487 -1.5688 -2.9799 -3.8256 -4.3979 -1.8033 310.6019 -69.0415 -4.5727 63.1734 -69.9850 -45.8415 47.6457 -24.3116 0.0198 -13.4587 -6497.3499 -732.0164 -873.9418 353.2972 -5.1011 452.6022 -312.0601 77.0763 -316.6012 -1273.0783 -1305.9154 -267.6306 -104.5048 14.3920 135.7847 0 -1530.4569918 7.7E-9 3.18E-5 3.3818276,-1.1663572,-2.2154704,-2.8442546,-3.2696996,-1.3406731 C01 [X(C12H6Cl2O2)] 0.737373 -0.3881171 -0.3855314 @ 0.000003142 -0.000016869 -0.000008062 0.000017062 0.000000833 0.000012858 -0.000000147 -0.000027894 -0.000016986 0.000065928 -0.000014817 0.000013299 0.000002822 0.000018051 -0.000057835 0.000015689 -0.000074513 0.000075567 0.000017995 -0.000020513 0.000036554 -0.000034351 -0.000014137 0.000013905 -0.000028054 -0.000012944 -0.000062333 0.000011808 0.000103635 -0.000016459 -0.000030621 0.000006809 0.000053613 -0.000010131 -0.000016984 -0.000029252 0.000015235 -0.000003733 0.000028562 0.000031242 -0.000015055 -0.000024113 -0.000052763 0.000020359 0.000051265 0.000051064 0.000012376 -0.000020315 -0.000003992 0.000028989 -0.000046103 -0.000013057 -0.000005641 -0.000005972 0.000016326 0.000002495 -0.000021558 -0.000042688 -0.000006304 0.000002859 -0.000030767 0.000028698 0.000025622 -0.000001743 0.000007159 -0.000005116 247.03319999999985 AuxInfo=1/0/N:11,15,12,13,7,8,5,6,16,14,9,10,2,1,3,4/E:(3,4)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:22ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;s5;s3s6;s4s6;s5;s9;s10s12;s1s8;s11;s2s14s15;s7;s8;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000280669 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03319999999985 0 1 AuxInfo=1/0/N:11,15,12,13,7,8,5,6,16,14,9,10,2,1,3,4/E:(3,4)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:22ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;s5;s3s6;s4s6;s5;s9;s10s12;s1s8;s11;s2s14s15;s7;s8;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26756.inp" -scrdir="/scratch/" chk=000280669-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 000280669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000099 0.000043 0.009260 0.003607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.005433e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.6472752472 188 432 188 64 64 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 22 22 22 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 0 247.03319999999985 AuxInfo=1/0/N:11,15,12,13,7,8,5,6,16,14,9,10,2,1,3,4/E:(3,4)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:22ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;s5;s3s6;s4s6;s5;s9;s10s12;s1s8;s11;s2s14s15;s7;s8;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.288594 0.000000 7.564901 8.991378 0.000000 7.544523 6.981976 4.845151 0.000000 4.118415 4.645948 4.385746 3.542915 0.000000 6.575552 7.163170 2.478835 2.503380 2.606256 0.000000 5.217704 6.103080 2.942139 3.275621 1.459676 1.378279 0.000000 2.773136 4.111294 5.047661 4.969232 1.428899 3.803859 2.456995 0.000000 7.597271 8.555973 1.262029 3.645628 3.919559 1.507870 2.490288 4.895415 0.000000 7.549405 7.533520 3.627540 1.267371 3.431166 1.494512 2.651387 4.816897 2.399647 0.000000 4.641764 4.095109 5.445538 3.023963 1.429234 3.229402 2.562153 2.456104 4.717840 3.438973 0.000000 8.931268 9.547966 2.465567 3.562953 5.028016 2.421798 3.720384 6.177349 1.501647 2.365887 5.518090 0.000000 8.902637 9.038393 3.553005 2.447212 4.813137 2.406513 3.775279 6.135732 2.343538 1.507003 4.943308 1.367620 0.000000 1.809227 2.809979 6.448096 5.763629 2.464416 5.044702 3.762037 1.403255 6.241534 5.861767 2.832727 7.457309 7.273643 0.000000 4.127268 2.776797 6.761621 4.206534 2.457428 4.625660 3.827413 2.818261 6.102054 4.795616 1.405210 6.921747 6.302415 2.447617 0.000000 2.815879 1.803418 7.194743 5.453176 2.842830 5.380490 4.299667 2.438438 6.756344 5.855753 2.447721 7.781344 7.347844 1.413909 1.413572 0.000000 5.120664 6.587863 2.482892 4.315911 2.163875 2.066277 1.104047 2.569395 2.548607 3.528380 3.495561 4.000230 4.396888 3.972252 4.620407 4.815478 0.000000 2.876148 4.968633 4.692523 5.639989 2.192537 4.020403 2.653466 1.095200 4.818847 5.262046 3.453603 6.230516 6.425502 2.158700 3.913404 3.425421 2.284150 0.000000 5.736367 4.949562 5.417084 2.034734 2.187256 2.987269 2.816232 3.449856 4.483743 2.723568 1.094627 5.002480 4.211150 3.927353 2.172954 3.439924 3.891286 4.362854 0.000000 9.870155 10.617599 2.833096 4.584928 6.059102 3.463696 4.699466 7.144491 2.282585 3.431389 6.604347 1.092271 2.214879 8.459089 8.008898 8.842034 4.826353 7.101182 6.092607 0.000000 9.819211 9.692600 4.584502 2.777545 5.702753 3.442867 4.786005 7.073459 3.411238 2.274707 5.629300 2.214731 1.092481 8.136028 6.920590 8.073008 5.468885 7.438523 4.759616 2.714259 0.000000 4.983006 2.883271 7.617862 4.407176 3.452211 5.339767 4.729309 3.911960 6.844869 5.232399 2.174114 7.497727 6.711299 3.432517 1.093827 2.167195 5.607006 5.007035 2.509889 8.589700 7.184172 0.000000 C12H6Cl2O2 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 0 247.03319999999985 AuxInfo=1/0/N:11,15,12,13,7,8,5,6,16,14,9,10,2,1,3,4/E:(3,4)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:22ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;s5;s3s6;s4s6;s5;s9;s10s12;s1s8;s11;s2s14s15;s7;s8;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9775872 0.1851227 0.1556483 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= 6786 NPrTT= 34282 LenC2= 5788 LenP2D= 19070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1530.19013181903 -1529.51616026223 0.673971556802 -1530.04733684503 -0.531176582794 -1530.38196064415 -0.334623799120 -1530.42393102476 -0.041970380609 -1530.45083608867 -0.026905063918 -1530.45354029604 -0.002704207365 -1530.45668562402 -0.003145327987 -1530.45686022985 -0.000174605824 -1530.45691527591 -0.000055046062 -1530.45692078543 -0.000005509523 -1530.45692255199 -0.000001766557 -1530.45698336829 -0.000060816299 -1530.45698320359 0.000000164696 -1530.45698334545 -0.000000141852 -1530.45698357623 -0.000000230780 -1530.45698361188 -0.000000035651 -1530.45698361412 -0.000000002241 -1530.45698361420 -0.000000000081 -1530.45698361425 -0.000000000052 -1530.45698361427 -0.000000000014 -1530.45698361 21 1.524982668100e+03 -5.880131697861e+03 1.689044770900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206651. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.15D-14 1.45D-09 XBig12= 1.11D+03 2.68D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.15D-14 1.45D-09 XBig12= 3.06D+02 3.97D+00. 66 vectors produced by pass 2 Test12= 1.15D-14 1.45D-09 XBig12= 2.50D+00 1.92D-01. 66 vectors produced by pass 3 Test12= 1.15D-14 1.45D-09 XBig12= 3.39D-03 8.78D-03. 64 vectors produced by pass 4 Test12= 1.15D-14 1.45D-09 XBig12= 1.49D-06 1.71D-04. 17 vectors produced by pass 5 Test12= 1.15D-14 1.45D-09 XBig12= 1.60D-10 1.34D-06. 2 vectors produced by pass 6 Test12= 1.15D-14 1.45D-09 XBig12= 1.59D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 347 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.468 -6.600 167.771 0.009 0.007 55.474 612.861 -35.249 442.833 -0.056 0.079 81.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1089.500S 2018-03-24T14:33:02.000+01:00 -100.72965 -100.72601 -18.78694 -18.78358 -10.01986 -10.01374 -10.00253 -9.99901 -9.96076 -9.95841 -9.95658 -9.95578 -9.95207 -9.94654 -9.94641 -9.93601 -9.20854 -9.20490 -7.03461 -7.03111 -7.02074 -7.01971 -7.01681 -7.01620 -0.97834 -0.97374 -0.85407 -0.81294 -0.80003 -0.79300 -0.74391 -0.70685 -0.68895 -0.62635 -0.61983 -0.58955 -0.56584 -0.51923 -0.50300 -0.47307 -0.46475 -0.45217 -0.43599 -0.42154 -0.41403 -0.41245 -0.40376 -0.39242 -0.39178 -0.38217 -0.37525 -0.36241 -0.36029 -0.34014 -0.33389 -0.31737 -0.29956 -0.28529 -0.28151 -0.28044 -0.25248 -0.24435 -0.23601 -0.22273 -0.14773 -0.13942 -0.07430 -0.06009 -0.05317 -0.00068 0.00009 0.03783 0.07919 0.08253 0.09971 0.10167 0.11580 0.12389 0.12948 0.13887 0.14899 0.16840 0.18201 0.19411 0.20384 0.21974 0.22632 0.22851 0.24430 0.25169 0.26432 0.27916 0.28649 0.29182 0.29243 0.30069 0.31482 0.31517 0.32860 0.33443 0.33726 0.33881 0.34701 0.34856 0.35772 0.37116 0.37742 0.38173 0.38815 0.40588 0.40824 0.42187 0.43699 0.44014 0.44163 0.44878 0.45223 0.47184 0.49401 0.50699 0.50814 0.52365 0.53880 0.57438 0.59075 0.60496 0.62230 0.63461 0.64991 0.65821 0.66306 0.68924 0.70122 0.70924 0.73812 0.74314 0.75681 0.76047 0.80014 0.80454 0.82581 0.83942 0.89110 0.89866 0.91473 0.92743 0.93456 0.94536 0.97347 1.01989 1.03487 1.07439 1.08280 1.10429 1.10702 1.14966 1.16394 1.26909 1.31330 1.32681 1.40039 1.42741 1.64384 1.76494 5.83502 5.83693 5.87137 5.87736 5.90014 5.93694 8.73243 8.88740 22.20765 22.39336 22.45098 22.49867 22.52079 22.54060 22.57963 22.62496 22.66206 22.67793 22.74993 22.75835 41.51060 41.54542 217.62842 217.80055 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 Cl Cl O O C C C C C C C C C C C C H H H H H H 0.001108 0.017546 -0.181268 -0.219111 0.504062 0.183092 -0.326544 -0.368154 -0.021218 0.054984 -0.374208 -0.267614 -0.252982 -0.092318 -0.225499 -0.105050 0.271231 0.266133 0.323779 0.274049 0.272582 0.265397 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 Cl Cl O O C C C C C C C C C C C C 0.001108 0.017546 -0.181268 -0.219111 0.504062 0.183092 -0.055313 -0.102020 -0.021218 0.054984 -0.050428 0.006435 0.019600 -0.092318 0.039898 -0.105050 0.00000 -8.01191547e-01 -4.47934006e-01 -1.08659901e-03 3.15468341e+02 -6.59969055e+00 1.67770506e+02 8.54452409e-03 6.77606054e-03 5.54737920e+01 -2.1365 0.0006 0.0011 0.0023 2.1549 7.5699 39.9367 46.4942 94.0735 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9330 46.4927 94.0735 99.7596 138.8334 176.1393 180.8485 207.1600 216.3506 264.3800 292.5683 333.0551 381.1061 390.2807 433.7272 440.0502 489.5628 542.4797 579.5224 582.1616 643.8921 679.6361 687.6345 706.9115 708.8842 737.9426 742.6602 852.3143 867.4499 878.9010 887.4202 971.9425 991.9810 992.2149 1002.2846 1017.4364 1040.9130 1124.0344 1130.1158 1164.8000 1173.3561 1241.0155 1282.4227 1299.9339 1351.3718 1391.8460 1413.5753 1461.4362 1542.2115 1559.2072 1581.6799 1595.4118 1609.5684 1657.5251 3054.5107 3135.0372 3152.8772 3170.8514 3181.7460 3210.3743 8.5179 9.2899 9.2024 8.3515 5.7629 24.2079 12.0444 7.6058 14.7478 4.1239 6.9354 9.2846 11.3149 3.4010 9.0157 3.0832 8.3748 5.0977 4.7203 8.5512 6.4822 8.0258 2.2864 3.5062 7.4617 4.1789 6.1030 1.3144 2.1886 5.9927 1.5312 1.3760 3.4724 1.5512 5.5059 1.3293 1.4530 2.3308 3.0901 2.1233 1.9501 1.6162 2.1917 1.8378 2.9378 3.7522 1.8559 2.6850 7.2039 7.2150 7.2799 8.6325 8.6480 9.0273 1.0867 1.0946 1.0926 1.0945 1.0890 1.1087 0.0080 0.0118 0.0480 0.0490 0.0654 0.4425 0.2321 0.1923 0.4067 0.1698 0.3498 0.6068 0.9683 0.3052 0.9993 0.3518 1.1826 0.8839 0.9340 1.7075 1.5834 2.1842 0.6370 1.0323 2.2092 1.3408 1.9832 0.5626 0.9703 2.7274 0.7104 0.7659 2.0132 0.8997 3.2588 0.8107 0.9275 1.7351 2.3253 1.6974 1.5819 1.4665 2.1237 1.8298 3.1610 4.2827 2.1849 3.3788 10.0950 10.3346 10.7304 12.9459 13.2003 14.6127 5.9736 6.3388 6.3989 6.4838 6.4955 6.7323 0.1842 0.2882 0.1104 10.0009 0.8546 0.1647 1.5856 2.1743 0.0866 0.0811 0.7404 3.1058 22.9889 1.7203 15.6619 8.3733 13.8443 6.0079 8.3384 7.8960 3.9443 6.1707 5.3263 6.3985 28.3932 1.1012 4.4978 24.1502 50.8982 18.8429 29.4974 0.4927 3.4107 9.3345 33.9223 5.9340 125.0827 102.6207 10.5066 167.9943 82.3372 0.0575 0.8780 5.0400 3.7627 13.1580 77.9870 125.7456 79.7920 93.5351 87.9574 436.8006 215.7975 174.5327 0.8028 49.0971 0.1754 5.8269 0.1333 7.1489 17 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