Gaussian 09 GINC-KIMIK2023 CBGUSER 000235564 EM64L-G09RevD.01 17-Dec-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 271.0545999999998 0 1 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,7,8,5,6,10,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s3s5s8;s4s6s7;s5;s6;s7;s8;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12040.inp" -scrdir="/scratch/" chk=000235564.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 000235564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 12 12 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 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 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 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 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 16 17 18 15 16 9 10 7 9 11 8 10 12 10 13 9 14 15 19 16 20 17 21 18 22 17 18 23 24 1.7191 1.7191 1.2132 1.2132 1.4066 1.4999 1.3977 1.4066 1.4999 1.3977 1.494 1.4013 1.494 1.4013 1.4005 1.0966 1.4005 1.0966 1.3992 1.0964 1.3992 1.0964 1.3955 1.3955 1.0918 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 8 8 10 5 5 10 6 6 9 3 3 5 4 4 6 5 5 15 6 6 16 7 7 17 8 8 18 1 1 11 2 2 12 13 13 15 14 14 16 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 11 11 10 12 12 10 13 13 9 14 14 5 8 8 6 7 7 15 19 19 16 20 20 17 21 21 18 22 22 11 17 17 12 18 18 15 23 23 16 24 24 121.4674 120.1287 118.4039 121.4674 120.1286 118.404 121.5464 119.9794 118.4742 121.5463 119.9795 118.4742 121.3635 121.6502 116.9862 121.3635 121.6503 116.9862 118.8571 120.0208 121.1221 118.8571 120.0208 121.1222 120.4073 119.2544 120.3383 120.4073 119.2545 120.3383 118.8663 119.2514 121.8823 118.8663 119.2514 121.8823 118.7452 120.5261 120.7287 118.7452 120.5261 120.7287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 13 13 5 5 10 10 6 6 14 14 6 6 9 9 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 11 11 2 2 12 12 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 10 13 10 13 3 8 3 8 15 19 15 19 9 14 9 14 4 7 4 7 16 20 16 20 4 6 4 6 17 21 17 21 3 5 3 5 18 22 18 22 1 17 1 17 2 18 2 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 24 -0.0073 179.9934 179.9949 -0.0044 -179.947 0.0779 0.0509 -179.9242 0.0018 179.9968 -179.9961 -0.0011 -0.002 179.9953 -179.9992 -0.0019 -179.9225 0.0729 0.0748 -179.9299 -0.0027 179.9961 -180.0 -0.0012 179.9273 -0.068 -0.0734 179.9313 0.0042 -179.9939 -179.9951 0.0068 179.9519 -0.0731 -0.0455 179.9295 0.0045 -179.9924 -179.9981 0.005 -179.9983 0.001 0.0068 -179.9939 -179.9956 0.0048 0.0056 -179.9939 -0.0015 -179.9996 179.9967 -0.0015 -0.0025 -179.9991 179.9945 -0.0022 179.9982 -0.0037 -0.0011 179.997 179.9982 -0.0051 -0.0022 179.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 42010 LenC2= 7110 LenP2D= 23558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00806 0.00807 0.00807 0.01386 0.01486 0.01633 0.01686 0.01771 0.01819 0.02086 0.02086 0.02093 0.02093 0.02099 0.02099 0.02114 0.02114 0.02117 0.02117 0.02128 0.02128 0.14721 0.16000 0.16000 0.16000 0.16000 0.16027 0.18032 0.22455 0.22462 0.23532 0.24275 0.24632 0.24822 0.25000 0.25000 0.25000 0.25002 0.25002 0.25156 0.28787 0.31339 0.32073 0.32661 0.33688 0.33988 0.34059 0.34083 0.34083 0.34326 0.34610 0.34655 0.39126 0.41105 0.41692 0.41769 0.44578 0.45158 0.45415 0.45474 0.45877 0.46042 0.46102 0.47743 0.87554 0.98441 RFO step: Lambda=-3.28957029D-06. 1 2 0.00066155 0.00000055 0.00000043 0.00000024 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 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.43019 3.43019 2.40238 2.40238 2.69506 2.83221 2.67432 2.69506 2.83221 2.67432 2.82110 2.67910 2.82110 2.67910 2.65337 2.06723 2.65337 2.06723 2.65948 2.06776 2.65948 2.06776 2.67278 2.67278 2.06656 2.06656 2.11805 2.09732 2.06782 2.11805 2.09732 2.06782 2.11861 2.08481 2.07976 2.11861 2.08481 2.07976 2.11622 2.12045 2.04652 2.11622 2.12045 2.04652 2.07673 2.07448 2.13198 2.07673 2.07448 2.13198 2.10669 2.06625 2.11024 2.10669 2.06625 2.11024 2.08124 2.07428 2.12766 2.08124 2.07428 2.12766 2.07316 2.11150 2.09852 2.07316 2.11150 2.09852 -0.00014 3.14152 3.14151 -0.00002 3.14085 -0.00025 -0.00079 3.14130 0.00002 3.14158 -3.14152 0.00004 0.00017 -3.14147 -3.14150 0.00004 3.14137 -0.00054 -0.00014 3.14113 -0.00002 -3.14159 3.14149 -0.00008 -3.14139 0.00053 0.00013 -3.14113 0.00001 3.14158 -3.14152 0.00005 -3.14087 0.00023 0.00077 -3.14131 -0.00004 3.14159 3.14151 -0.00005 3.14158 0.00000 0.00002 -3.14156 -3.14158 0.00000 -0.00001 3.14156 0.00001 3.14157 -3.14157 0.00000 0.00001 -3.14159 3.14157 -0.00003 3.14159 0.00003 -0.00001 -3.14157 3.14158 0.00000 0.00000 -3.14158 -0.00018 -0.00018 -0.00047 -0.00047 -0.00010 -0.00007 0.00004 -0.00010 -0.00007 0.00004 -0.00012 -0.00019 -0.00012 -0.00019 -0.00022 -0.00007 -0.00022 -0.00007 -0.00004 0.00004 -0.00004 0.00004 -0.00026 -0.00026 -0.00009 -0.00009 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 0.00012 -0.00016 0.00019 -0.00003 -0.00016 0.00019 -0.00003 -0.00007 -0.00015 0.00023 -0.00007 -0.00015 0.00023 -0.00025 0.00012 0.00013 -0.00025 0.00012 0.00013 -0.00012 0.00003 0.00009 -0.00012 0.00003 0.00009 -0.00015 -0.00022 0.00037 -0.00015 -0.00022 0.00037 -0.00013 0.00007 0.00007 -0.00013 0.00007 0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00097 0.00097 0.00048 0.00048 0.00000 -0.00051 0.00014 0.00000 -0.00051 0.00014 -0.00044 0.00001 -0.00044 0.00001 -0.00039 -0.00003 -0.00039 -0.00003 -0.00006 0.00001 -0.00006 0.00001 -0.00018 -0.00018 -0.00009 -0.00009 -0.00021 0.00003 0.00017 -0.00021 0.00003 0.00017 -0.00026 0.00006 0.00020 -0.00026 0.00006 0.00020 -0.00030 -0.00016 0.00046 -0.00030 -0.00016 0.00046 -0.00040 -0.00005 0.00045 -0.00040 -0.00005 0.00045 0.00000 -0.00016 0.00016 0.00000 -0.00016 0.00016 -0.00022 -0.00042 0.00064 -0.00022 -0.00042 0.00064 -0.00032 0.00025 0.00007 -0.00032 0.00025 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00003 -0.00008 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00006 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00006 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00003 0.00008 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00104 -0.00104 -0.00077 -0.00077 -0.00015 0.00023 0.00005 -0.00015 0.00023 0.00005 0.00001 -0.00040 0.00001 -0.00040 -0.00015 -0.00019 -0.00015 -0.00019 -0.00001 0.00010 -0.00001 0.00010 -0.00039 -0.00039 -0.00018 -0.00018 -0.00012 -0.00020 0.00032 -0.00012 -0.00020 0.00032 -0.00048 0.00080 -0.00032 -0.00048 0.00080 -0.00032 -0.00009 -0.00051 0.00060 -0.00009 -0.00051 0.00060 -0.00078 0.00051 0.00027 -0.00078 0.00051 0.00027 -0.00050 0.00015 0.00036 -0.00050 0.00015 0.00036 -0.00045 -0.00058 0.00103 -0.00045 -0.00058 0.00103 -0.00035 0.00013 0.00022 -0.00035 0.00013 0.00022 0.00060 0.00037 0.00033 0.00010 0.00188 -0.00051 0.00215 -0.00024 -0.00006 0.00007 -0.00032 -0.00019 -0.00062 -0.00038 -0.00037 -0.00012 -0.00065 0.00066 -0.00090 0.00041 0.00009 0.00000 0.00034 0.00024 0.00066 -0.00065 0.00089 -0.00042 -0.00008 0.00001 -0.00030 -0.00021 -0.00187 0.00053 -0.00212 0.00028 0.00008 -0.00005 0.00032 0.00019 0.00003 0.00000 -0.00010 -0.00014 -0.00007 -0.00002 0.00003 0.00008 0.00002 0.00007 -0.00007 -0.00002 -0.00001 -0.00003 0.00012 0.00010 -0.00001 -0.00006 0.00002 -0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00007 -0.00007 -0.00029 -0.00029 -0.00015 -0.00028 0.00019 -0.00015 -0.00028 0.00019 -0.00042 -0.00038 -0.00042 -0.00038 -0.00055 -0.00022 -0.00055 -0.00022 -0.00007 0.00011 -0.00007 0.00011 -0.00058 -0.00058 -0.00028 -0.00028 -0.00032 -0.00017 0.00050 -0.00032 -0.00017 0.00050 -0.00074 0.00086 -0.00012 -0.00074 0.00086 -0.00012 -0.00039 -0.00068 0.00106 -0.00039 -0.00068 0.00106 -0.00118 0.00046 0.00071 -0.00118 0.00046 0.00071 -0.00051 -0.00002 0.00052 -0.00051 -0.00002 0.00052 -0.00068 -0.00100 0.00167 -0.00068 -0.00100 0.00167 -0.00067 0.00038 0.00029 -0.00067 0.00038 0.00029 0.00059 0.00037 0.00031 0.00010 0.00180 -0.00054 0.00207 -0.00027 -0.00005 0.00008 -0.00032 -0.00019 -0.00061 -0.00036 -0.00036 -0.00012 -0.00067 0.00060 -0.00091 0.00036 0.00009 0.00000 0.00033 0.00024 0.00068 -0.00059 0.00090 -0.00038 -0.00008 0.00001 -0.00030 -0.00021 -0.00179 0.00055 -0.00204 0.00031 0.00007 -0.00005 0.00031 0.00019 0.00003 -0.00001 -0.00010 -0.00014 -0.00007 -0.00003 0.00002 0.00007 0.00002 0.00007 -0.00007 -0.00002 -0.00001 -0.00002 0.00012 0.00011 -0.00001 -0.00006 0.00002 -0.00002 0.00003 0.00005 -0.00002 0.00000 3.43012 3.43012 2.40210 2.40210 2.69491 2.83193 2.67451 2.69491 2.83193 2.67451 2.82068 2.67871 2.82068 2.67871 2.65282 2.06701 2.65282 2.06701 2.65941 2.06787 2.65941 2.06787 2.67220 2.67220 2.06629 2.06629 2.11773 2.09714 2.06831 2.11773 2.09714 2.06831 2.11788 2.08567 2.07964 2.11788 2.08567 2.07964 2.11583 2.11977 2.04758 2.11583 2.11977 2.04758 2.07555 2.07494 2.13270 2.07555 2.07494 2.13270 2.10618 2.06623 2.11077 2.10618 2.06623 2.11077 2.08056 2.07329 2.12933 2.08056 2.07329 2.12933 2.07249 2.11188 2.09881 2.07249 2.11188 2.09881 0.00045 -3.14130 -3.14136 0.00008 -3.14053 -0.00079 0.00128 3.14102 -0.00003 -3.14153 3.14135 -0.00015 -0.00043 3.14135 3.14132 -0.00008 3.14070 0.00006 -0.00105 3.14149 0.00007 -3.14158 -3.14136 0.00016 -3.14071 -0.00007 0.00104 -3.14151 -0.00008 3.14159 3.14137 -0.00016 3.14052 0.00078 -0.00127 -3.14101 0.00004 3.14154 -3.14137 0.00013 -3.14157 -0.00001 -0.00008 3.14148 3.14153 -0.00003 0.00001 -3.14155 0.00003 -3.14154 3.14155 -0.00002 0.00001 3.14157 -3.14149 0.00008 3.14157 -0.00004 0.00001 3.14159 -3.14158 0.00005 -0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000121 0.002545 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.097465e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 16 17 18 15 16 9 10 7 9 11 8 10 12 10 13 9 14 15 19 16 20 17 21 18 22 17 18 23 24 1.8152 1.8152 1.2713 1.2713 1.4262 1.4987 1.4152 1.4262 1.4987 1.4152 1.4929 1.4177 1.4929 1.4177 1.4041 1.0939 1.4041 1.0939 1.4073 1.0942 1.4073 1.0942 1.4144 1.4144 1.0936 1.0936 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 8 8 10 5 5 10 6 6 9 3 3 5 4 4 6 5 5 15 6 6 16 7 7 17 8 8 18 1 1 11 2 2 12 13 13 15 14 14 16 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 11 11 10 12 12 10 13 13 9 14 14 5 8 8 6 7 7 15 19 19 16 20 20 17 21 21 18 22 22 11 17 17 12 18 18 15 23 23 16 24 24 121.3554 120.1674 118.4772 121.3554 120.1674 118.4772 121.3877 119.4509 119.1614 121.3877 119.4509 119.1614 121.2505 121.4926 117.2569 121.2505 121.4926 117.2569 118.9876 118.8587 122.1537 118.9876 118.8587 122.1537 120.7046 118.3873 120.9081 120.7046 118.3873 120.9081 119.2463 118.8477 121.906 119.2463 118.8477 121.906 118.7835 120.9801 120.2364 118.7835 120.9801 120.2364 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 13 13 5 5 10 10 6 6 14 14 6 6 9 9 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 11 11 2 2 12 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 10 13 10 13 3 8 3 8 15 19 15 19 9 14 9 14 4 7 4 7 16 20 16 20 4 6 4 6 17 21 17 21 3 5 3 5 18 22 18 22 1 17 1 17 2 18 2 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 -0.0079 -180.0041 -180.0049 -0.0011 -180.0423 -0.0141 -0.0452 179.983 0.0011 -180.0007 180.004 0.0022 0.0099 180.007 180.0051 0.0022 179.9874 -0.0312 -0.0078 179.9735 -0.0011 -179.9996 -180.0058 -0.0043 -179.9886 0.0301 0.0077 -179.9736 0.0004 179.9993 180.004 0.003 180.0413 0.013 0.0442 -179.984 -0.002 179.9999 -180.0049 -0.003 -180.0005 -0.0002 0.0013 180.0016 180.0008 -0.0002 -0.0007 -180.0016 0.0005 -180.0012 180.0016 -0.0001 0.0008 180.0002 -180.0011 -0.0018 179.9997 0.0014 -0.0006 180.0011 -180.0006 0.0 0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.0545999999998 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,7,8,5,6,10,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s3s5s8;s4s6s7;s5;s6;s7;s8;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.796394 0.000000 5.300221 6.690001 0.000000 6.690001 5.300223 5.397660 0.000000 3.986130 6.829119 2.369764 3.632716 0.000000 6.829119 3.986131 3.632716 2.369763 2.913772 0.000000 4.498678 6.503208 3.634544 2.367742 1.406586 2.552505 0.000000 6.503208 4.498678 2.367741 3.634545 2.552506 1.406588 2.915043 0.000000 5.175701 5.992260 1.213241 4.184422 1.499877 2.531677 2.535883 1.493992 0.000000 5.992259 5.175702 4.184422 1.213242 2.531676 1.499876 1.493991 2.535885 2.971188 0.000000 2.690921 8.205777 2.802855 4.796472 1.397658 4.311189 2.430124 3.825964 2.489467 3.809370 0.000000 8.205776 2.690923 4.796472 2.802855 4.311189 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6.120087 5.283601 4.254834 1.271287 2.545650 1.498740 1.492863 2.550410 2.983553 0.000000 2.785103 8.349918 2.837389 4.875965 1.415190 4.339334 2.462764 3.843703 2.504318 3.838750 0.000000 8.349918 2.785103 4.875965 2.837389 4.339334 1.415190 3.843703 2.462764 3.838750 2.504318 5.754445 0.000000 4.096257 7.793722 4.871934 2.851942 2.456035 3.852789 1.417716 4.344288 3.840571 2.510207 2.834418 5.012307 0.000000 7.793722 4.096257 2.851942 4.871935 3.852789 2.456035 4.344288 1.417716 2.510207 3.840571 5.012307 2.834418 5.762001 0.000000 1.815181 9.278268 4.240477 5.074187 2.429037 5.180306 2.812339 4.983294 3.791791 4.305014 1.404104 6.560895 2.428560 6.257991 0.000000 9.278268 1.815181 5.074187 4.240477 5.180306 2.429037 4.983294 2.812338 4.305014 3.791791 6.560895 1.404104 6.257991 2.428560 7.544538 0.000000 2.787961 9.056490 5.099227 4.258933 2.837711 5.009471 2.455213 5.208263 4.336213 3.810471 2.463978 6.273538 1.407337 6.594799 1.414372 7.438496 0.000000 9.056490 2.787961 4.258933 5.099227 5.009471 2.837711 5.208263 2.455213 3.810471 4.336213 6.273538 2.463978 6.594799 1.407337 7.438496 1.414372 7.598900 0.000000 2.947425 8.784047 2.488287 5.831219 2.166531 4.950516 3.446120 4.163219 2.681970 4.709939 1.093932 6.347112 3.928208 5.108347 2.191594 6.970125 3.463696 6.465304 0.000000 8.784047 2.947425 5.831219 2.488287 4.950516 2.166531 4.163219 3.446120 4.709939 2.681970 6.347112 1.093932 5.108347 3.928208 6.970125 2.191594 6.465303 3.463696 7.060552 0.000000 4.969509 7.822530 5.827925 2.504231 3.438745 4.173450 2.163854 4.956517 4.711393 2.687092 3.928430 5.107949 1.094211 6.353732 3.430790 6.454192 2.181719 7.005614 5.022090 4.967011 0.000000 7.822530 4.969509 2.504231 5.827925 4.173450 3.438745 4.956517 2.163854 2.687092 4.711393 5.107949 3.928430 6.353733 1.094211 6.454192 3.430790 7.005614 2.181719 4.967011 5.022090 7.066384 0.000000 2.913187 9.973418 6.166876 4.926789 3.931188 5.988000 3.450959 6.277575 5.429548 4.690995 3.448848 7.190055 2.181952 7.672942 2.180396 8.410739 1.093578 8.643515 4.362834 7.275026 2.532302 8.098701 0.000000 9.973418 2.913187 4.926789 6.166877 5.988000 3.931188 6.277575 3.450959 4.690995 5.429548 7.190055 3.448848 7.672942 2.181952 8.410739 2.180396 8.643515 1.093578 7.275026 4.362834 8.098701 2.532302 9.698930 0.000000 0.9735179 0.1581731 0.1360657 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 42010 LenC2= 7085 LenP2D= 23387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 190 190 190 191 191 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1606.29658593631 -1606.24266157664 0.053924359673 -1606.51543889604 -0.272777319406 -1606.50449272172 0.010946174325 -1606.59543865631 -0.090945934591 -1606.60770944292 -0.012270786613 -1606.60919546120 -0.001486018278 -1606.60932600197 -0.000130540770 -1606.60933989120 -0.000013889236 -1606.60939137423 -0.000051483028 -1606.60939087238 0.000000501851 -1606.60939164079 -0.000000768405 -1606.60939182268 -0.000000181898 -1606.60939185060 -0.000000027920 -1606.60939185296 -0.000000002356 -1606.60939185315 -0.000000000192 -1606.60939185317 -0.000000000015 -1606.60939185315 0.000000000017 -1606.60939185 18 1.601858558907e+03 -6.536281846554e+03 1.952811053100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50658284e-06 -1.47170111e-06 2.09863518e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.042904033 -0.016455443 0.000028219 0.042903524 0.016455251 0.000028918 -0.012353618 -0.080101187 -0.000072682 0.012353392 0.080100726 -0.000068143 0.006691388 -0.006889918 -0.000015308 -0.006691205 0.006888052 0.000003202 0.010000477 0.006047022 0.000003158 -0.010001372 -0.006045344 -0.000020268 0.010787615 0.071452883 0.000107354 -0.010787332 -0.071452386 0.000054534 -0.005206300 -0.007106782 -0.000008981 0.005206656 0.007106074 0.000000222 -0.004300812 0.011800025 -0.000002462 0.004301118 -0.011800189 -0.000006212 0.025364022 0.001023745 -0.000013522 -0.025363884 -0.001023411 -0.000018298 0.000226716 0.013126579 -0.000002856 -0.000226102 -0.013126638 -0.000002390 0.001512086 0.001604631 -0.000000926 -0.001511890 -0.001603992 -0.000001215 0.001085038 -0.001635437 0.000000033 -0.001085056 0.001635459 0.000000662 -0.001622471 0.000096018 0.000002958 0.001622042 -0.000095739 0.000004004 0.080101187 0.020544256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1606.62764216716 -1606.62764443763 -0.000002270462 -1606.62758706449 0.000057373135 -1606.62773900787 -0.000151943374 -1606.62774131151 -0.000002303641 -1606.62774145622 -0.000000144717 -1606.62774145782 -0.000000001592 -1606.62774145886 -0.000000001040 -1606.62774145900 -0.000000000143 -1606.62774145902 -0.000000000025 -1606.62774146 10 1.600752311978e+03 -6.491071047413e+03 1.930812597409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726601 -100.726601 -18.781726 -18.781724 -10.018589 -10.018567 -10.000263 -10.000258 -9.960165 -9.960155 -9.956344 -9.956335 -9.953053 -9.953046 -9.949122 -9.949118 -9.947731 -9.947727 -9.205563 -9.205559 -7.031401 -7.031401 -7.017743 -7.017743 -7.016995 -7.016995 -0.976109 -0.974338 -0.843915 -0.840406 -0.804054 -0.790191 -0.742575 -0.727186 -0.718469 -0.700680 -0.639676 -0.622525 -0.589890 -0.578085 -0.546029 -0.522954 -0.504051 -0.465815 -0.458468 -0.453835 -0.443954 -0.420628 -0.420328 -0.418687 -0.413687 -0.395884 -0.393570 -0.381774 -0.377417 -0.376362 -0.360637 -0.356068 -0.353672 -0.338007 -0.316326 -0.304963 -0.290885 -0.290209 -0.271773 -0.266329 -0.255237 -0.248797 -0.239141 -0.231053 -0.157998 -0.115485 -0.080021 -0.072554 -0.035291 -0.034464 -0.018373 -0.016651 0.061555 0.088207 0.094442 0.112697 0.116804 0.123899 0.128659 0.134080 0.143482 0.143869 0.159863 0.172806 0.185862 0.189993 0.215931 0.222799 0.223793 0.230195 0.249430 0.250033 0.263022 0.263199 0.263658 0.280555 0.281115 0.283307 0.303752 0.305113 0.309057 0.315725 0.333921 0.334318 0.336968 0.338122 0.340901 0.343678 0.361329 0.363562 0.365991 0.372661 0.382067 0.389897 0.392051 0.399644 0.426803 0.436028 0.445073 0.449754 0.460028 0.462704 0.475092 0.483015 0.483492 0.493466 0.501385 0.529642 0.551871 0.564738 0.566768 0.582259 0.595404 0.600908 0.624073 0.627884 0.662568 0.669820 0.670945 0.675745 0.695570 0.709383 0.750196 0.750991 0.770443 0.795863 0.801977 0.805298 0.808958 0.827499 0.859927 0.893386 0.905535 0.912802 0.944000 0.951155 0.981570 0.984488 0.996366 1.037131 1.038571 1.083691 1.083759 1.107293 1.120250 1.160326 1.162787 1.190223 1.191719 1.248920 1.278727 1.323255 1.409651 1.427560 1.623263 1.703685 5.852139 5.852929 5.885652 5.886552 5.887817 5.888064 8.793465 8.809339 22.192715 22.391106 22.443520 22.520763 22.543072 22.553545 22.583470 22.635178 22.676362 22.684717 22.689916 22.693586 22.756118 22.757421 41.510439 41.541459 217.696947 217.713906 137.016847 137.016860 29.116744 29.117236 15.952886 15.955464 15.955789 15.956407 15.951489 15.952582 15.951503 15.952477 15.954117 15.954795 15.952654 15.953088 15.953608 15.954063 21.398181 21.398179 20.479011 20.479015 20.497469 20.497471 20.497981 20.497982 2.582700 2.622660 1.789418 1.841859 2.246373 2.306060 1.868001 1.737990 1.850582 2.071964 1.905420 1.584565 1.757557 1.557271 1.525817 1.349004 1.747895 1.546275 1.451188 1.467351 1.992214 1.075708 1.262523 1.257703 1.671569 1.978157 2.337550 1.105479 1.890578 1.515642 1.419775 1.488982 1.857772 1.800029 1.754540 1.925767 2.404226 2.405456 1.328879 1.341248 1.842144 1.789764 2.365885 2.390719 1.912291 1.579937 1.571682 1.497416 2.702920 2.740379 1.783404 1.975797 1.840462 1.588669 1.330420 1.368639 2.109694 1.474785 1.443313 1.336632 1.416687 1.704460 1.372496 1.080976 1.892308 1.572787 1.833309 1.241029 0.802810 2.053495 2.016413 1.288876 1.467826 2.275829 1.347379 1.331765 1.954967 1.835398 1.832635 2.060868 1.344731 1.624912 1.422408 1.682910 1.731009 2.277486 2.015859 1.519509 1.472569 2.144657 1.487015 1.827123 2.124253 1.964458 1.469811 2.143205 1.560840 1.493500 2.703665 2.433457 2.280043 1.518831 1.985886 3.435509 2.480828 2.568151 1.991230 1.548385 2.642609 1.729952 2.844768 2.214573 2.759240 3.003577 3.222058 3.479650 2.571009 3.203501 3.189451 2.641166 2.647287 2.850689 2.881042 2.663390 2.278075 2.582678 2.770191 2.444534 2.523580 2.602994 2.526180 2.459569 2.748861 2.740408 2.875155 3.026240 2.868290 2.963903 2.930279 2.443550 2.907904 3.448679 2.975291 3.199674 3.537717 3.122938 2.873636 2.990446 2.951368 3.244495 2.751670 2.793695 2.984570 2.981421 5.149545 5.232421 16.517815 16.517666 16.513057 16.525371 16.565614 16.582353 34.866315 34.872442 57.414627 57.405386 57.414026 57.405731 57.402235 57.409297 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-0.07278 1.01578 -0.17115 0.00023 -1.04982 -0.10044 0.60457 0.13339 -0.54559 -0.00023 -1.06254 -0.00943 -1.98811 -0.32725 0.34291 1.85716 -0.43713 -0.15511 -1.29814 0.00279 -0.00023 -0.19320 0.75855 -0.10399 0.86508 -0.00666 -0.60943 -0.58243 -0.94957 0.20212 -0.00290 -0.25243 -0.69221 -0.30469 0.57585 0.30774 0.94520 -1.36982 0.24387 0.40448 0.43273 -0.70433 -1.71150 -0.88258 0.14590 0.28300 -0.00296 -0.99854 -1.29674 -1.23444 -1.79105 1.63696 1.35204 0.56175 -2.11641 -1.93977 0.07578 0.25104 0.00003 -0.00001 -0.05867 0.08419 0.01889 0.02620 -0.22814 0.16798 -0.05053 0.06406 0.08002 -0.02810 -0.04235 0.09381 0.00397 0.08415 0.00375 0.02337 0.09913 0.04144 0.04018 -0.04853 0.00298 -0.01077 -0.04682 0.03455 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97482 1.00998 1.09215 0.92694 1.78440 1.80078 1.80215 0.22863 0.22725 0.22778 0.69099 0.90064 0.91094 0.60142 0.90754 0.96774 0.74384 1.22400 0.97482 1.00998 1.09215 0.92694 1.78440 1.80078 1.80215 0.22863 0.22725 0.22778 0.69099 0.90064 0.91094 0.60142 0.90754 0.96774 1.13255 0.85912 0.97799 0.86975 1.34342 1.05984 0.95402 0.42532 0.21466 0.34821 1.13255 0.85912 0.97799 0.86975 1.34342 1.05984 0.95402 0.42532 0.21466 0.34821 1.17436 0.81370 0.75267 0.49699 0.91548 0.91649 0.77295 -0.05768 -0.28370 0.22740 1.17436 0.81370 0.75267 0.49699 0.91548 0.91649 0.77295 -0.05768 -0.28369 0.22740 1.17433 0.81373 0.75111 0.49089 0.91357 0.91775 0.78143 -0.05369 -0.29704 0.22774 1.17433 0.81373 0.75111 0.49089 0.91357 0.91775 0.78143 -0.05369 -0.29704 0.22774 1.17455 0.81362 0.78525 0.38849 0.93616 0.86524 0.68743 0.28415 0.08486 0.18624 1.17455 0.81362 0.78525 0.38849 0.93616 0.86524 0.68743 0.28415 0.08486 0.18625 1.17435 0.81392 0.75313 0.56200 0.90253 0.97296 0.74511 0.01535 0.18996 0.19598 1.17435 0.81392 0.75313 0.56200 0.90253 0.97296 0.74511 0.01535 0.18996 0.19598 1.17439 0.81396 0.75701 0.56303 0.91118 0.97032 0.72588 0.03645 0.19769 0.20918 1.17439 0.81396 0.75701 0.56303 0.91118 0.97032 0.72588 0.03645 0.19769 0.20918 1.17452 0.81392 0.75081 0.67122 0.79129 0.93301 0.80482 -0.03684 -0.03277 0.25017 1.17452 0.81392 0.75081 0.67122 0.79129 0.93301 0.80482 -0.03684 -0.03277 0.25017 1.17439 0.81405 0.75527 0.54166 0.94907 0.90850 0.75313 0.11391 -0.01918 0.22171 1.17439 0.81405 0.75527 0.54166 0.94907 0.90850 0.75313 0.11391 -0.01918 0.22171 0.50405 0.18276 0.50405 0.18276 0.50820 0.19596 0.50820 0.19596 0.51003 0.22060 0.51003 0.22060 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 Cl Cl O O C C C C C C C C C C C C C C H H H H H H -0.021999 -0.021999 -0.184889 -0.184888 0.271345 0.271345 0.280182 0.280183 -0.205997 -0.205997 -0.325293 -0.325293 -0.359094 -0.359094 -0.120151 -0.120151 -0.212506 -0.212506 0.313190 0.313190 0.295840 0.295840 0.269371 0.269371 0.00000 4.35676242e-07 2.19973211e-06 -8.68918527e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0022 0.0022 -112.7623 -122.0164 -117.5165 -12.6581 0.0000 0.0018 4.6694 -4.5847 -0.0848 -12.6581 0.0000 0.0018 -0.0056 -0.0015 -0.0061 -0.0021 -0.0009 -0.0029 -0.0020 -0.0005 -0.0342 0.0001 -7722.4043 -1504.7000 -124.3873 -352.3576 0.0066 -248.1682 0.0069 0.0111 -0.0063 -1357.8569 -1327.3369 -259.8940 0.0035 0.0030 -47.1978 0 -1606.6277415 6.276E-9 1.844E-4 3.4716083,-3.4085812,-0.0630271,-9.4109894,-0.0000023,0.0013403 C01 [X(C14H6Cl2O2)] 0.0000004 0.0000022 -0.0008689 @ 0.000160289 0.000081320 0.000000053 -0.000160303 -0.000081332 -0.000000792 0.000103829 0.000458895 -0.000029253 -0.000103848 -0.000459045 0.000011143 0.000096036 -0.000018846 -0.000024687 -0.000096035 0.000018851 0.000016849 -0.000337999 0.000143701 0.000016648 0.000337997 -0.000143784 -0.000023973 -0.000005669 -0.000072110 0.000072983 0.000005703 0.000072363 -0.000050125 -0.000412325 -0.000268842 -0.000002278 0.000412301 0.000268846 0.000004238 0.000160190 -0.000054755 0.000004468 -0.000160165 0.000054758 -0.000002721 0.000552544 0.000266587 0.000001721 -0.000552527 -0.000266560 -0.000001021 -0.000358653 -0.000157255 0.000000335 0.000358636 0.000157257 0.000002906 0.000015158 0.000063994 0.000001493 -0.000015166 -0.000064019 0.000001686 0.000036019 0.000032710 0.000001195 -0.000036026 -0.000032727 0.000001102 0.000067472 -0.000053522 -0.000001529 -0.000067458 0.000053517 -0.000000440 271.0545999999998 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,7,8,5,6,10,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s3s5s8;s4s6s7;s5;s6;s7;s8;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000235564 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.0545999999998 0 1 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,7,8,5,6,10,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s3s5s8;s4s6s7;s5;s6;s7;s8;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16712.inp" -scrdir="/scratch/" chk=000235564-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 000235564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 12 12 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 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 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 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| 0.000546 0.000181 0.003635 0.001109 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.609288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.8784194491 208 480 208 70 70 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 24 24 24 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 0 271.0545999999998 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,7,8,5,6,10,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s3s5s8;s4s6s7;s5;s6;s7;s8;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.038216 0.000000 5.404798 6.854069 0.000000 6.854068 5.404798 5.526118 0.000000 4.101598 6.955125 2.416462 3.702089 0.000000 6.955124 4.101599 3.702089 2.416461 2.924298 0.000000 4.627498 6.617387 3.704561 2.414052 1.426164 2.554261 0.000000 6.617387 4.627498 2.414052 3.704562 2.554262 1.426165 2.926580 0.000000 5.283601 6.120087 1.271287 4.254834 1.498741 2.545650 2.550410 1.492863 0.000000 6.120087 5.283601 4.254834 1.271287 2.545650 1.498739 1.492863 2.550410 2.983553 0.000000 2.785103 8.349918 2.837388 4.875965 1.415190 4.339334 2.462764 3.843703 2.504319 3.838751 0.000000 8.349917 2.785104 4.875965 2.837388 4.339334 1.415190 3.843702 2.462764 3.838750 2.504318 5.754445 0.000000 4.096257 7.793723 4.871934 2.851942 2.456034 3.852788 1.417717 4.344289 3.840571 2.510207 2.834418 5.012307 0.000000 7.793722 4.096257 2.851942 4.871934 3.852788 2.456035 4.344288 1.417716 2.510206 3.840570 5.012307 2.834418 5.762000 0.000000 1.815180 9.278268 4.240477 5.074187 2.429037 5.180306 2.812339 4.983294 3.791791 4.305015 1.404104 6.560895 2.428560 6.257991 0.000000 9.278267 1.815181 5.074187 4.240477 5.180306 2.429037 4.983293 2.812338 4.305014 3.791790 6.560895 1.404104 6.257991 2.428560 7.544538 0.000000 2.787961 9.056490 5.099227 4.258933 2.837711 5.009470 2.455213 5.208263 4.336214 3.810471 2.463978 6.273537 1.407337 6.594798 1.414372 7.438495 0.000000 9.056490 2.787960 4.258934 5.099227 5.009471 2.837712 5.208263 2.455213 3.810471 4.336213 6.273538 2.463977 6.594799 1.407338 7.438496 1.414371 7.598900 0.000000 2.947425 8.784048 2.488286 5.831219 2.166531 4.950515 3.446120 4.163219 2.681971 4.709940 1.093932 6.347112 3.928208 5.108346 2.191594 6.970125 3.463696 6.465304 0.000000 8.784047 2.947426 5.831219 2.488286 4.950515 2.166530 4.163218 3.446119 4.709939 2.681970 6.347112 1.093932 5.108346 3.928208 6.970125 2.191594 6.465303 3.463695 7.060552 0.000000 4.969509 7.822530 5.827924 2.504231 3.438744 4.173449 2.163854 4.956517 4.711393 2.687092 3.928430 5.107949 1.094211 6.353732 3.430790 6.454192 2.181719 7.005614 5.022090 4.967010 0.000000 7.822530 4.969509 2.504232 5.827925 4.173450 3.438745 4.956517 2.163854 2.687092 4.711393 5.107950 3.928430 6.353733 1.094211 6.454193 3.430790 7.005614 2.181720 4.967011 5.022090 7.066384 0.000000 2.913187 9.973419 6.166876 4.926789 3.931188 5.988000 3.450960 6.277575 5.429548 4.690995 3.448849 7.190055 2.181952 7.672942 2.180396 8.410739 1.093578 8.643515 4.362834 7.275025 2.532302 8.098702 0.000000 9.973418 2.913187 4.926789 6.166876 5.988000 3.931188 6.277574 3.450959 4.690994 5.429547 7.190055 3.448849 7.672942 2.181952 8.410739 2.180396 8.643515 1.093578 7.275025 4.362834 8.098701 2.532301 9.698930 0.000000 C14H6Cl2O2 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 0 271.0545999999998 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,7,8,5,6,10,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s3s5s8;s4s6s7;s5;s6;s7;s8;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9735180 0.1581731 0.1360657 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= 42010 LenC2= 7085 LenP2D= 23387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 190 190 190 191 191 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1606.33158765573 -1605.25963956875 1.071948086985 -1606.12252552454 -0.862885955796 -1606.56129590474 -0.438770380197 -1606.55684500950 0.004450895239 -1606.58105562264 -0.024210613135 -1606.62708027773 -0.046024655097 -1606.62777871234 -0.000698434605 -1606.62783548531 -0.000056772972 -1606.62783945757 -0.000003972262 -1606.62781778359 0.000021673981 -1606.62781798415 -0.000000200558 -1606.62781759276 0.000000391386 -1606.62781805551 -0.000000462752 -1606.62781806772 -0.000000012209 -1606.62781806820 -0.000000000480 -1606.62781806831 -0.000000000103 -1606.62781806834 -0.000000000038 -1606.62781807 18 1.600751955054e+03 -6.491070416269e+03 1.930812223698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 939524096 MDV= 703135159 LenX= 703135159 LenY= 703091454 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809720. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.29D-14 1.33D-09 XBig12= 9.29D+02 1.80D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.29D-14 1.33D-09 XBig12= 2.52D+02 2.40D+00. 72 vectors produced by pass 2 Test12= 1.29D-14 1.33D-09 XBig12= 1.48D+00 2.05D-01. 72 vectors produced by pass 3 Test12= 1.29D-14 1.33D-09 XBig12= 2.48D-03 9.84D-03. 71 vectors produced by pass 4 Test12= 1.29D-14 1.33D-09 XBig12= 8.24D-07 1.58D-04. 20 vectors produced by pass 5 Test12= 1.29D-14 1.33D-09 XBig12= 7.04D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 1.33D-09 XBig12= 1.60D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.291 6.161 185.352 0.001 -0.001 62.261 605.255 61.645 513.788 0.003 0.009 93.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1511.400S 2017-12-17T08:42:02.000+01:00 -100.72660 -100.72660 -18.78173 -18.78173 -10.01859 -10.01857 -10.00027 -10.00027 -9.96018 -9.96017 -9.95636 -9.95635 -9.95306 -9.95306 -9.94913 -9.94913 -9.94774 -9.94773 -9.20556 -9.20556 -7.03140 -7.03140 -7.01774 -7.01774 -7.01699 -7.01699 -0.97611 -0.97434 -0.84392 -0.84041 -0.80406 -0.79019 -0.74258 -0.72719 -0.71847 -0.70068 -0.63968 -0.62253 -0.58989 -0.57809 -0.54604 -0.52296 -0.50406 -0.46582 -0.45847 -0.45384 -0.44396 -0.42064 -0.42033 -0.41869 -0.41369 -0.39589 -0.39357 -0.38179 -0.37742 -0.37636 -0.36064 -0.35607 -0.35367 -0.33801 -0.31633 -0.30497 -0.29089 -0.29021 -0.27177 -0.26633 -0.25524 -0.24880 -0.23914 -0.23105 -0.15800 -0.11549 -0.08002 -0.07256 -0.03530 -0.03447 -0.01837 -0.01666 0.06155 0.08817 0.09441 0.11268 0.11680 0.12390 0.12865 0.13407 0.14348 0.14387 0.15986 0.17275 0.18584 0.18999 0.21588 0.22270 0.22371 0.23020 0.24942 0.24993 0.26302 0.26319 0.26366 0.28048 0.28112 0.28334 0.30376 0.30512 0.30908 0.31564 0.33393 0.33430 0.33696 0.33810 0.34089 0.34359 0.36135 0.36353 0.36600 0.37255 0.38200 0.38984 0.39203 0.39960 0.42677 0.43603 0.44508 0.44975 0.46004 0.46273 0.47508 0.48300 0.48352 0.49345 0.50137 0.52966 0.55185 0.56476 0.56676 0.58225 0.59543 0.60090 0.62408 0.62790 0.66256 0.66982 0.67094 0.67575 0.69557 0.70942 0.75023 0.75098 0.77048 0.79589 0.80200 0.80530 0.80897 0.82752 0.85990 0.89340 0.90555 0.91284 0.94390 0.95115 0.98157 0.98440 0.99633 1.03714 1.03858 1.08370 1.08373 1.10732 1.12031 1.16031 1.16281 1.19022 1.19172 1.24893 1.27869 1.32325 1.40965 1.42756 1.62326 1.70369 5.85212 5.85291 5.88566 5.88655 5.88781 5.88805 8.79346 8.80933 22.19271 22.39110 22.44351 22.52075 22.54306 22.55354 22.58347 22.63517 22.67635 22.68471 22.68991 22.69358 22.75611 22.75741 41.51044 41.54146 217.69695 217.71391 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 Cl Cl O O C C C C C C C C C C C C C C H H H H H H -0.021989 -0.021989 -0.184864 -0.184865 0.271130 0.271131 0.280338 0.280340 -0.206019 -0.206016 -0.325216 -0.325216 -0.359179 -0.359179 -0.120110 -0.120110 -0.212523 -0.212523 0.313202 0.313202 0.295850 0.295850 0.269378 0.269378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C C C C C C C -0.021989 -0.021989 -0.184864 -0.184865 0.271130 0.271131 0.280338 0.280340 -0.206019 -0.206016 -0.012014 -0.012014 -0.063329 -0.063329 -0.120110 -0.120110 0.056855 0.056855 0.00000 6.76656052e-07 5.21269423e-06 -8.68846442e-04 3.28291282e+02 6.16146549e+00 1.85352340e+02 5.99211761e-04 -7.23597211e-04 6.22613957e+01 0.0010 0.0016 0.0027 4.9210 5.3357 13.4748 32.9277 85.4699 92.6597 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 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 32.9277 85.4699 92.6586 118.9802 138.6260 162.4030 176.2526 241.0521 257.5628 293.4619 299.8608 342.1023 346.7951 404.8546 414.3079 432.5031 444.2546 460.5156 469.6536 536.9211 543.1765 638.2504 653.6149 656.4475 678.1889 701.8298 712.4774 747.9298 809.6205 833.6833 860.0750 885.5721 932.7340 936.1352 949.0978 950.5316 994.8690 994.9511 1063.3311 1069.5203 1094.5928 1107.0855 1162.6296 1171.8479 1218.8287 1248.2646 1268.4849 1296.8949 1375.8493 1394.5716 1396.3629 1414.8766 1461.1848 1461.9011 1534.7041 1543.9016 1558.8346 1586.4689 1593.4262 1608.8494 3159.3021 3159.4524 3169.2682 3169.4458 3177.9288 3178.2149 19.0549 6.5012 10.2664 15.9473 6.3521 6.0247 15.7514 7.6006 16.2719 6.2614 9.0232 7.1011 9.6287 7.1727 3.2917 10.1124 3.3412 12.1982 7.0222 4.4826 8.2651 7.5064 4.1964 7.4605 7.1382 8.1773 4.2592 4.8872 7.5780 1.5533 1.4712 2.1791 7.6349 1.4363 5.6698 1.8673 1.4087 1.3762 2.1295 2.0400 3.0689 1.8485 1.5637 3.3392 1.6060 1.3585 1.8700 4.4199 6.2283 9.2143 5.1721 5.5358 2.7390 2.9324 11.1536 10.0877 8.4969 6.7093 9.9562 8.1452 1.0890 1.0890 1.0927 1.0926 1.0973 1.0973 0.0122 0.0280 0.0519 0.1330 0.0719 0.0936 0.2883 0.2602 0.6360 0.3177 0.4780 0.4897 0.6823 0.6927 0.3329 1.1145 0.3885 1.5242 0.9126 0.7614 1.4367 1.8016 1.0563 1.8942 1.9344 2.3732 1.2739 1.6108 2.9266 0.6361 0.6412 1.0069 3.9135 0.7416 3.0091 0.9940 0.8215 0.8026 1.4186 1.3748 2.1664 1.3349 1.2454 2.7017 1.4056 1.2472 1.7728 4.3800 6.9464 10.5583 5.9417 6.5293 3.4455 3.6925 15.4780 14.1671 12.1649 9.9492 14.8939 12.4218 6.4044 6.4050 6.4666 6.4665 6.5291 6.5305 0.6208 6.8648 0.0000 0.2140 1.6687 0.0000 0.0000 0.1459 0.0000 0.0000 0.4738 0.0000 5.7571 0.0000 4.7238 68.2115 0.0003 0.0000 0.0000 23.1057 0.0001 3.0803 0.0039 41.0161 0.0000 0.0000 6.1240 37.1448 110.4277 0.0000 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