Gaussian 09 GINC-KIMIK2030 CBGUSER 000275871 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 309.9617999999998 0 1 AuxInfo=1/0/N:17,18,13,14,9,10,7,8,5,6,11,12,15,16,1,2,3,4/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/rA:24ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s7;s8;s3s11;s4s12s15;s13;s14s17;s9;s10;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11551.inp" -scrdir="/scratch/" chk=000275871.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 000275871 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 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 7 7 7 8 8 9 10 11 12 13 13 14 14 15 17 17 18 11 12 15 16 6 9 11 10 12 8 9 13 10 14 19 20 15 16 17 21 18 22 16 18 23 24 1.712 1.712 1.704 1.704 1.4406 1.3974 1.4479 1.3974 1.4479 1.4298 1.407 1.4431 1.407 1.4431 1.0926 1.0926 1.3667 1.3667 1.3639 1.0899 1.3639 1.0899 1.4373 1.4368 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 10 8 8 9 7 7 10 5 5 7 6 6 8 1 1 5 2 2 6 7 7 17 8 8 18 3 3 11 4 4 12 13 13 18 14 14 17 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 9 13 13 10 14 14 7 19 19 8 20 20 5 15 15 6 16 16 17 21 21 18 22 22 11 16 16 12 15 15 18 23 23 17 24 24 119.4945 118.1692 122.3362 119.4945 118.1692 122.3363 119.5249 118.8809 121.5943 119.5249 118.8808 121.5943 120.9806 120.525 118.4944 120.9806 120.525 118.4944 118.9817 119.2751 121.7431 118.9817 119.2753 121.743 120.5578 118.1915 121.2507 120.5578 118.1915 121.2507 121.5307 118.3817 120.0877 121.5305 118.3817 120.0878 120.5613 121.1858 118.2528 120.5614 121.1859 118.2528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 1 1 5 5 2 2 6 6 7 7 21 21 8 8 22 22 3 3 11 11 13 13 23 23 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 17 17 17 17 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 10 12 10 12 7 19 7 19 1 15 1 15 8 20 8 20 2 16 2 16 10 14 10 14 5 19 5 19 17 21 17 21 6 20 6 20 18 22 18 22 3 16 3 16 4 15 4 15 18 23 18 23 17 24 17 24 4 12 4 12 14 24 14 24 -0.0021 179.9981 179.9954 -0.0044 -0.0002 179.9974 -179.9976 0.0 -179.9873 -0.0025 0.0101 179.995 0.0024 -179.9951 -179.9979 0.0046 179.9914 0.0063 -0.0084 -179.9935 -0.002 179.9969 179.9986 -0.0025 0.0023 -179.9954 -179.9983 0.004 0.001 -179.9956 -179.9984 0.005 -0.0003 179.9972 -179.9992 -0.0016 0.002 -179.9995 -179.9991 -0.0007 0.0014 179.9923 -179.9834 0.0075 0.0049 -179.9865 179.99 -0.0014 0.0011 -179.9985 179.9976 -0.0019 0.0001 -179.9994 -179.9983 0.0022 -0.006 179.9856 -179.9973 -0.0056 -0.0016 179.9979 179.9979 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 45542 LenC2= 7830 LenP2D= 24718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01611 0.01638 0.01663 0.01705 0.01721 0.01824 0.01861 0.01892 0.01897 0.01925 0.01997 0.02052 0.02058 0.02060 0.02061 0.02064 0.02082 0.02144 0.02179 0.02289 0.02319 0.14384 0.16000 0.16000 0.16000 0.16001 0.16045 0.19274 0.22000 0.22529 0.23387 0.23907 0.24554 0.25000 0.25000 0.25000 0.25000 0.25000 0.25139 0.26529 0.28587 0.34486 0.34513 0.34531 0.34816 0.34826 0.34844 0.34845 0.35069 0.35416 0.36303 0.37085 0.37418 0.37729 0.39443 0.39992 0.41037 0.41294 0.42219 0.44106 0.45396 0.47263 0.49564 0.49967 0.51334 0.53882 RFO step: Lambda=-6.58449852D-06. 1 2 0.00110189 0.00000071 0.00000061 0.00000011 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 3.42362 3.42362 3.40368 3.40368 2.76381 2.67262 2.72551 2.67262 2.72551 2.75379 2.67502 2.72182 2.67502 2.72182 2.06767 2.06767 2.62859 2.62859 2.62948 2.07139 2.62948 2.07139 2.72663 2.71991 2.06977 2.06977 2.07830 2.06481 2.14007 2.07830 2.06481 2.14007 2.07995 2.07568 2.12755 2.07995 2.07568 2.12755 2.12493 2.07574 2.08251 2.12493 2.07574 2.08251 2.06994 2.08778 2.12546 2.06994 2.08778 2.12546 2.10485 2.07411 2.10423 2.10485 2.07411 2.10423 2.11103 2.07924 2.09292 2.11103 2.07924 2.09292 2.10265 2.09850 2.08203 2.10265 2.09850 2.08203 0.00000 -3.14157 3.14158 0.00000 -0.00001 3.14159 -3.14158 0.00001 -3.14155 -0.00002 0.00003 3.14156 0.00001 -3.14159 3.14158 -0.00001 3.14154 0.00002 -0.00003 -3.14156 0.00000 3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14154 -3.14154 0.00002 0.00001 -3.14154 3.14153 -0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14155 -3.14155 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00011 0.00011 -0.00057 -0.00057 0.00055 0.00019 0.00049 0.00019 0.00049 -0.00011 -0.00016 0.00008 -0.00016 0.00008 -0.00013 -0.00013 -0.00039 -0.00039 -0.00013 -0.00003 -0.00013 -0.00003 -0.00010 -0.00002 -0.00002 -0.00002 -0.00016 -0.00031 0.00047 -0.00016 -0.00031 0.00047 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00011 0.00003 -0.00013 0.00011 0.00003 -0.00013 0.00031 -0.00061 0.00030 0.00031 -0.00061 0.00030 0.00008 -0.00003 -0.00005 0.00008 -0.00003 -0.00005 -0.00018 0.00018 0.00001 -0.00018 0.00018 0.00001 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00077 -0.00077 -0.00063 -0.00063 -0.00009 0.00021 0.00065 0.00021 0.00065 -0.00017 0.00015 0.00015 0.00015 0.00015 -0.00006 -0.00006 0.00012 0.00012 0.00001 0.00009 0.00001 0.00009 0.00049 0.00035 0.00006 0.00006 -0.00005 0.00018 -0.00013 -0.00005 0.00018 -0.00013 -0.00002 0.00008 -0.00006 -0.00002 0.00008 -0.00006 0.00007 0.00027 -0.00034 0.00007 0.00027 -0.00034 0.00060 -0.00025 -0.00035 0.00060 -0.00025 -0.00035 -0.00008 -0.00017 0.00025 -0.00008 -0.00017 0.00025 -0.00003 -0.00014 0.00017 -0.00003 -0.00014 0.00017 0.00000 0.00020 -0.00020 0.00000 0.00020 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00133 0.00133 -0.00062 -0.00062 0.00157 0.00010 0.00023 0.00010 0.00023 -0.00011 -0.00056 0.00002 -0.00056 0.00002 -0.00025 -0.00025 -0.00079 -0.00079 -0.00024 -0.00021 -0.00024 -0.00021 -0.00082 -0.00053 -0.00015 -0.00015 -0.00043 -0.00117 0.00159 -0.00043 -0.00117 0.00159 0.00007 -0.00028 0.00021 0.00007 -0.00028 0.00021 0.00035 -0.00016 -0.00020 0.00035 -0.00016 -0.00020 0.00001 -0.00167 0.00166 0.00001 -0.00167 0.00166 0.00042 0.00015 -0.00058 0.00042 0.00015 -0.00058 -0.00054 0.00102 -0.00049 -0.00054 0.00102 -0.00049 -0.00014 -0.00051 0.00065 -0.00014 -0.00051 0.00065 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00007 -0.00002 -0.00001 -0.00006 0.00006 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 0.00056 -0.00126 -0.00126 0.00149 0.00030 0.00088 0.00030 0.00088 -0.00027 -0.00041 0.00017 -0.00041 0.00017 -0.00031 -0.00031 -0.00067 -0.00067 -0.00023 -0.00012 -0.00023 -0.00012 -0.00033 -0.00018 -0.00009 -0.00009 -0.00048 -0.00099 0.00146 -0.00047 -0.00099 0.00146 0.00005 -0.00020 0.00015 0.00005 -0.00020 0.00015 0.00042 0.00011 -0.00054 0.00042 0.00011 -0.00054 0.00062 -0.00192 0.00130 0.00062 -0.00192 0.00130 0.00034 -0.00002 -0.00033 0.00034 -0.00002 -0.00033 -0.00057 0.00088 -0.00031 -0.00057 0.00088 -0.00031 -0.00014 -0.00031 0.00045 -0.00014 -0.00031 0.00045 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00006 0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00002 0.00007 -0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00007 -0.00008 -0.00002 -0.00001 -0.00007 0.00008 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 3.42418 3.42418 3.40242 3.40242 2.76530 2.67292 2.72639 2.67292 2.72639 2.75352 2.67461 2.72199 2.67461 2.72199 2.06736 2.06736 2.62791 2.62791 2.62925 2.07127 2.62925 2.07127 2.72630 2.71973 2.06968 2.06968 2.07783 2.06382 2.14154 2.07783 2.06382 2.14154 2.08000 2.07548 2.12770 2.08000 2.07548 2.12770 2.12536 2.07586 2.08197 2.12536 2.07586 2.08197 2.07056 2.08586 2.12676 2.07056 2.08586 2.12676 2.10519 2.07409 2.10390 2.10519 2.07409 2.10390 2.11046 2.08013 2.09260 2.11046 2.08013 2.09260 2.10251 2.09819 2.08249 2.10251 2.09819 2.08249 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14157 0.00000 -0.00001 -3.14158 -0.00001 3.14159 -3.14159 0.00000 -3.14157 0.00000 0.00001 3.14158 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14157 0.00000 0.00000 3.14157 -3.14157 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000615 0.000175 0.007225 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.458141e-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 7 7 7 8 8 9 10 11 12 13 13 14 14 15 17 17 18 11 12 15 16 6 9 11 10 12 8 9 13 10 14 19 20 15 16 17 21 18 22 16 18 23 24 1.8117 1.8117 1.8011 1.8011 1.4625 1.4143 1.4423 1.4143 1.4423 1.4572 1.4156 1.4403 1.4156 1.4403 1.0942 1.0942 1.391 1.391 1.3915 1.0961 1.3915 1.0961 1.4429 1.4393 1.0953 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 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 6 6 9 5 5 10 8 8 9 7 7 10 5 5 7 6 6 8 1 1 5 2 2 6 7 7 17 8 8 18 3 3 11 4 4 12 13 13 18 14 14 17 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 9 13 13 10 14 14 7 19 19 8 20 20 5 15 15 6 16 16 17 21 21 18 22 22 11 16 16 12 15 15 18 23 23 17 24 24 119.0781 118.3048 122.6171 119.0781 118.3048 122.6171 119.1724 118.9278 121.8998 119.1724 118.9278 121.8998 121.7496 118.9313 119.3192 121.7496 118.9313 119.3192 118.5988 119.6212 121.78 118.5988 119.6212 121.78 120.599 118.8378 120.5632 120.599 118.8377 120.5632 120.9529 119.1319 119.9152 120.9529 119.1319 119.9152 120.4732 120.2351 119.2918 120.4732 120.2351 119.2918 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 1 1 5 5 2 2 6 6 7 7 21 21 8 8 22 22 3 3 11 11 13 13 23 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 17 17 17 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 10 12 10 12 7 19 7 19 1 15 1 15 8 20 8 20 2 16 2 16 10 14 10 14 5 19 5 19 17 21 17 21 6 20 6 20 18 22 18 22 3 16 3 16 4 15 4 15 18 23 18 23 17 24 17 24 4 12 4 12 14 24 14 0.0001 180.0011 -180.001 0.0 -0.0006 -180.0004 180.0006 0.0008 180.0027 -0.0009 0.0015 -180.0021 0.0005 180.0002 -180.0006 -0.0008 -180.0028 0.001 -0.0017 180.002 0.0002 -180.0003 180.0005 0.0001 0.0004 180.0003 180.0 -0.0001 -0.0003 -180.0004 180.0001 0.0 -0.0006 -180.0004 -180.0002 0.0001 0.0001 180.0001 -180.0003 -0.0004 -0.0004 -180.0027 180.0033 0.0009 0.0003 180.0027 -180.0034 -0.001 0.0001 -180.0 180.0003 0.0002 -0.0003 179.9998 -180.0002 -0.0002 0.0001 -180.0023 180.0024 0.0001 0.0001 -179.9999 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.9617999999998 AuxInfo=1/0/N:17,18,13,14,9,10,7,8,5,6,11,12,15,16,1,2,3,4/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/rA:24ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s7;s8;s3s11;s4s12s15;s13;s14s17;s9;s10;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.231250 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3.739409 4.246349 1.366681 2.429672 6.201979 6.520985 0.000000 4.005410 2.662141 2.701451 1.703979 2.849051 2.458975 5.104960 4.899540 4.246348 3.739411 2.429669 1.366682 6.520985 6.201980 1.437326 0.000000 6.627988 7.272098 8.873771 9.117927 4.878571 5.086282 2.438008 2.828122 3.726681 4.234972 6.193055 6.510607 1.363895 2.432582 7.337544 7.476947 0.000000 7.272094 6.627991 9.117924 8.873774 5.086281 4.878571 2.828121 2.438009 4.234972 3.726681 6.510604 6.193058 2.432582 1.363895 7.476946 7.337545 1.436811 0.000000 2.610131 6.162616 5.284258 6.573742 2.167371 3.449969 2.154102 3.433844 1.092610 3.909024 2.741397 4.642992 2.697681 4.626055 4.102208 4.900690 4.055279 4.861210 0.000000 6.162614 2.610136 6.573743 5.284264 3.449968 2.167370 3.433844 2.154101 3.909024 1.092610 4.642990 2.741400 4.626055 2.697680 4.900693 4.102211 4.861210 4.055278 5.001408 0.000000 5.029354 7.514778 7.710805 8.646001 4.098435 4.899473 2.180888 3.451125 2.705527 4.627328 5.087346 6.318925 1.089888 3.913616 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-0.15145 -0.35901 0.00033 -1.24499 -0.63300 0.00019 -0.32391 0.26179 0.07815 0.86325 -0.13710 -0.51377 0.63071 -0.23365 0.42455 -0.43975 -0.61805 -0.81310 0.68674 0.89551 -0.89229 -0.13283 0.72701 0.40461 -0.76995 -2.35231 -0.35230 -0.38029 1.60225 -0.20053 -1.99779 1.69624 -0.25904 -0.20443 -0.15419 2.64079 0.00000 -0.00253 -0.00001 0.00777 0.00000 -0.00158 -0.03388 -0.00002 -0.01901 -0.01067 0.01181 -0.04556 -0.02241 -0.08634 0.00584 -0.03421 -0.04014 -0.03835 -0.08591 0.00621 -0.06734 -0.06527 0.01070 0.01162 0.01883 0.06839 -0.06507 -0.07468 -0.00293 -0.01764 -0.00431 -0.01825 0.00119 -0.00693 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74382 1.22403 0.97468 1.00896 1.09379 0.91345 1.80414 1.78266 1.80211 0.22654 0.22836 0.22736 0.94879 0.67467 0.91553 0.91168 0.50958 0.94490 0.74382 1.22403 0.97468 1.00896 1.09379 0.91345 1.80414 1.78266 1.80211 0.22654 0.22836 0.22736 0.94879 0.67467 0.91553 0.91168 0.50958 0.94490 0.74383 1.22402 0.97470 1.00919 1.09479 0.91051 1.78719 1.79953 1.80207 0.22796 0.22687 0.22737 0.73322 0.89115 0.91516 0.58083 0.80728 0.94266 0.74383 1.22402 0.97470 1.00919 1.09479 0.91051 1.78719 1.79953 1.80207 0.22796 0.22687 0.22737 0.73321 0.89117 0.91516 0.58081 0.80730 0.94266 1.17428 0.81374 0.75088 0.40946 0.91919 0.91035 0.80435 -0.15541 -0.47206 0.20312 1.17428 0.81375 0.75088 0.40946 0.91919 0.91035 0.80435 -0.15543 -0.47205 0.20312 1.17432 0.81376 0.75529 0.43673 0.93411 0.92068 0.76885 -0.07037 -0.34544 0.20328 1.17432 0.81376 0.75529 0.43673 0.93411 0.92068 0.76885 -0.07038 -0.34544 0.20328 1.17430 0.81386 0.74693 0.59831 0.92126 0.95632 0.76291 0.19554 0.23677 0.24642 1.17430 0.81386 0.74693 0.59831 0.92126 0.95632 0.76291 0.19554 0.23677 0.24642 1.17427 0.81378 0.73538 0.69075 0.95284 0.80043 0.86737 0.24742 -0.04682 0.25357 1.17427 0.81378 0.73538 0.69075 0.95284 0.80043 0.86736 0.24742 -0.04681 0.25357 1.17435 0.81398 0.75467 0.53092 0.92242 0.94659 0.76033 0.07565 0.19798 0.24173 1.17435 0.81398 0.75467 0.53092 0.92243 0.94659 0.76033 0.07565 0.19798 0.24173 1.17425 0.81386 0.73531 0.64774 0.85336 0.90026 0.87648 -0.04764 -0.01468 0.24276 1.17425 0.81386 0.73531 0.64774 0.85335 0.90026 0.87648 -0.04764 -0.01468 0.24276 1.17438 0.81410 0.75514 0.52739 0.95168 0.91680 0.75243 0.10906 -0.00339 0.23925 1.17438 0.81410 0.75514 0.52739 0.95168 0.91680 0.75243 0.10905 -0.00338 0.23925 0.51287 0.21241 0.51287 0.21241 0.51846 0.23166 0.51846 0.23166 0.51814 0.24515 0.51814 0.24515 -3.3335 0.0001 -0.0002 3.3335 -122.3965 -124.7095 -133.8324 -0.0001 -0.0007 -0.0010 4.5830 2.2700 -6.8529 -0.0001 -0.0007 -0.0010 -312.7686 0.0117 0.0137 -104.5045 0.0037 0.0034 -64.5636 0.0028 0.0026 0.0034 -6201.9906 -2446.4880 -146.2740 0.0536 0.1158 0.0591 -0.0174 0.1476 -0.0092 -1470.1121 -1191.5844 -462.9488 -0.0135 0.0376 0.0215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.9617999999998 AuxInfo=1/0/N:17,18,13,14,9,10,7,8,5,6,11,12,15,16,1,2,3,4/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/rA:24ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s7;s8;s3s11;s4s12s15;s13;s14s17;s9;s10;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453647 0.000000 3.212980 5.563510 0.000000 5.563510 3.212980 3.196549 0.000000 2.804273 4.159652 4.140588 4.671143 0.000000 4.159652 2.804273 4.671143 4.140588 1.462546 0.000000 4.506913 5.451311 6.578571 6.923564 2.472037 2.870933 0.000000 5.451312 4.506912 6.923564 6.578571 2.870933 2.472037 1.457244 0.000000 3.097683 5.282630 5.287884 6.085318 1.414291 2.479881 1.415558 2.477570 0.000000 5.282630 3.097683 6.085318 5.287884 2.479882 1.414291 2.477570 1.415558 2.837239 0.000000 1.811701 4.641979 2.784992 4.099189 1.442277 2.493912 3.804328 4.312463 2.505868 3.782802 0.000000 4.641979 1.811701 4.099189 2.784993 2.493912 1.442277 4.312463 3.804328 3.782802 2.505868 2.830292 0.000000 5.325728 6.838154 7.783372 8.348238 3.796627 4.310865 1.440324 2.495717 2.496628 3.784320 5.002496 5.752659 0.000000 6.838155 5.325727 8.348238 7.783372 4.310866 3.796627 2.495717 1.440324 3.784321 2.496628 5.752659 5.002496 2.850634 0.000000 2.776374 4.125534 1.801149 2.802917 2.475513 2.870267 4.947535 5.155649 3.776438 4.284303 1.390988 2.453283 6.247920 6.568836 0.000000 4.125534 2.776375 2.802917 1.801149 2.870267 2.475513 5.155649 4.947535 4.284303 3.776438 2.453282 1.390988 6.568836 6.247920 1.442871 0.000000 6.697975 7.358783 9.023583 9.275014 4.931920 5.140905 2.459887 2.854553 3.761389 4.269862 6.240617 6.558885 1.391463 2.457463 7.407401 7.546279 0.000000 7.358784 6.697974 9.275015 9.023583 5.140905 4.931920 2.854554 2.459887 4.269862 3.761388 6.558886 6.240617 2.457464 1.391463 7.546279 7.407401 1.439314 0.000000 2.611858 6.265381 5.360610 6.693324 2.166707 3.470552 2.172065 3.470062 1.094164 3.931401 2.733153 4.657674 2.725746 4.664303 4.118681 4.920850 4.110415 4.912115 0.000000 6.265381 2.611858 6.693324 5.360610 3.470553 2.166707 3.470062 2.172065 3.931401 1.094164 4.657674 2.733153 4.664303 2.725746 4.920851 4.118681 4.912115 4.110415 5.025561 0.000000 5.059471 7.625174 7.834310 8.803196 4.138181 4.949748 2.190669 3.485362 2.727771 4.663542 5.121672 6.364306 1.096131 3.946763 6.462176 7.002567 2.165362 3.456458 2.497715 5.619781 0.000000 7.625175 5.059470 8.803196 7.834310 4.949748 4.138181 3.485362 2.190668 4.663542 2.727771 6.364306 5.121672 3.946763 1.096131 7.002568 6.462175 3.456457 2.165362 5.619781 2.497715 5.042892 0.000000 7.432458 8.452626 9.941848 10.337653 5.910435 6.213355 3.455511 3.949655 4.653966 5.365060 7.158753 7.639029 2.161168 3.439295 8.379671 8.593137 1.095275 2.194043 4.820744 5.988241 2.500359 4.349112 0.000000 8.452627 7.432457 10.337653 9.941849 6.213355 5.910436 3.949656 3.455511 5.365060 4.653966 7.639030 7.158753 3.439295 2.161168 8.593138 8.379671 2.194043 1.095275 5.988241 4.820744 4.349112 2.500359 2.511056 0.000000 0.4467602 0.1956281 0.1360530 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= 213 213 213 213 213 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= 9316 NPrTT= 45542 LenC2= 7780 LenP2D= 24471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.53D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2375.99829420119 -2375.65267325611 0.345620945089 -2375.97411916834 -0.321445912236 -2375.95365676273 0.020462405609 -2376.23796307628 -0.284306313545 -2376.24331676959 -0.005353693315 -2376.24714666636 -0.003829896765 -2376.24764704364 -0.000500377288 -2376.24782196207 -0.000174918426 -2376.24784112650 -0.000019164432 -2376.24784235184 -0.000001225339 -2376.24779988611 0.000042465731 -2376.24780038663 -0.000000500519 -2376.24780003347 0.000000353158 -2376.24780050121 -0.000000467739 -2376.24780051190 -0.000000010686 -2376.24780051197 -0.000000000071 -2376.24780051213 -0.000000000164 -2376.24780051211 0.000000000017 -2376.24780051215 -0.000000000034 -2376.24780051 20 2.369615545816e+03 -9.029768676701e+03 2.577937908048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399614. IVT= 171814 IEndB= 171814 NGot= 939524096 MDV= 621819683 LenX= 621819683 LenY= 621769066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31151238e+00 4.04082091e-05 -5.95852247e-05 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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.001894013 -0.049501885 -0.000001832 -0.001890948 0.049501861 -0.000000071 0.043641208 -0.025893053 -0.000007211 0.043641875 0.025889841 -0.000002262 0.013058633 -0.006021392 0.000006501 0.013060217 0.006020654 0.000009108 -0.007226324 -0.013112123 0.000000285 -0.007226178 0.013112392 -0.000003020 -0.006554425 -0.007301710 -0.000000210 -0.006554303 0.007302717 -0.000002446 -0.020277098 0.029665323 -0.000006987 -0.020278871 -0.029666116 -0.000009614 0.019926871 -0.009111462 0.000003935 0.019927694 0.009109536 0.000001834 -0.020475695 0.025837971 0.000009297 -0.020477584 -0.025834736 0.000002346 -0.018615383 0.008887863 -0.000000932 -0.018615984 -0.008886950 -0.000001013 0.001668790 -0.000818849 0.000002130 0.001668875 0.000818896 0.000002664 -0.000497912 -0.004315375 -0.000001859 -0.000497670 0.004316234 -0.000001064 -0.002755869 -0.002982652 -0.000000184 -0.002755906 0.002983014 0.000000603 0.049501885 0.015704487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2376.26913676328 -2376.26919241884 -0.000055655560 -2376.26918464297 0.000007775872 -2376.26919562503 -0.000010982062 -2376.26919578628 -0.000000161252 -2376.26922347769 -0.000027691407 -2376.26922398166 -0.000000503971 -2376.26922366487 0.000000316793 -2376.26922404031 -0.000000375442 -2376.26922404172 -0.000000001412 -2376.26922404252 -0.000000000801 -2376.26922404250 0.000000000018 -2376.26922404251 -0.000000000001 -2376.26922404 13 2.368390780250e+03 -8.955408052415e+03 2.541472096149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399614. IVT= 171814 IEndB= 171814 NGot= 939524096 MDV= 621819683 LenX= 621819683 LenY= 621769066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727864 -100.727864 -100.727207 -100.727207 -10.003081 -10.002854 -9.997411 -9.997388 -9.958007 -9.957815 -9.940592 -9.940394 -9.930697 -9.930676 -9.927107 -9.926875 -9.925834 -9.925819 -9.206820 -9.206805 -9.206068 -9.206023 -7.032907 -7.032907 -7.032565 -7.032563 -7.018795 -7.018795 -7.018128 -7.018126 -7.017965 -7.017960 -7.017011 -7.017000 -0.869183 -0.828646 -0.823201 -0.801534 -0.783903 -0.774126 -0.739869 -0.727894 -0.690417 -0.690192 -0.656525 -0.606352 -0.586271 -0.561419 -0.553736 -0.510395 -0.498978 -0.484060 -0.452487 -0.436941 -0.432314 -0.423242 -0.413910 -0.409153 -0.395733 -0.394346 -0.388848 -0.384312 -0.367756 -0.350270 -0.348596 -0.329593 -0.328192 -0.314425 -0.305222 -0.301676 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.97507 1.00919 1.09593 0.91877 1.80390 1.78096 1.80238 0.22684 0.22903 0.22761 0.94233 0.64589 0.91570 0.93295 0.54818 0.96192 0.74384 1.22400 0.97507 1.00919 1.09593 0.91877 1.80390 1.78096 1.80238 0.22684 0.22903 0.22761 0.94233 0.64589 0.91570 0.93295 0.54818 0.96192 0.74385 1.22399 0.97508 1.00946 1.09781 0.91497 1.78602 1.79861 1.80243 0.22851 0.22729 0.22760 0.71212 0.87522 0.91644 0.61952 0.82886 0.95966 0.74385 1.22399 0.97508 1.00946 1.09781 0.91497 1.78602 1.79862 1.80243 0.22851 0.22729 0.22760 0.71211 0.87523 0.91644 0.61950 0.82888 0.95966 1.17431 0.81378 0.75036 0.42960 0.91654 0.89869 0.80276 -0.14904 -0.45003 0.20925 1.17431 0.81378 0.75036 0.42960 0.91653 0.89869 0.80276 -0.14905 -0.45002 0.20925 1.17435 0.81379 0.75490 0.45093 0.93074 0.91156 0.76531 -0.07802 -0.35002 0.20595 1.17435 0.81379 0.75490 0.45093 0.93074 0.91156 0.76531 -0.07802 -0.35002 0.20595 1.17433 0.81387 0.74740 0.60833 0.91194 0.95405 0.75849 0.20655 0.22717 0.24530 1.17433 0.81387 0.74740 0.60833 0.91194 0.95405 0.75849 0.20655 0.22717 0.24530 1.17441 0.81381 0.73232 0.74203 0.93902 0.76045 0.85254 0.17836 -0.03328 0.25263 1.17441 0.81381 0.73232 0.74203 0.93902 0.76045 0.85254 0.17836 -0.03327 0.25263 1.17438 0.81400 0.75374 0.55276 0.91478 0.94244 0.75554 0.07299 0.19384 0.24452 1.17438 0.81400 0.75374 0.55276 0.91478 0.94244 0.75554 0.07299 0.19384 0.24452 1.17439 0.81392 0.73105 0.70258 0.82044 0.87751 0.86200 -0.04097 -0.04737 0.24369 1.17439 0.81392 0.73105 0.70258 0.82043 0.87752 0.86200 -0.04097 -0.04737 0.24369 1.17442 0.81413 0.75560 0.53778 0.94308 0.91252 0.74592 0.10972 -0.00096 0.24236 1.17442 0.81413 0.75560 0.53778 0.94308 0.91252 0.74592 0.10971 -0.00095 0.24236 0.51112 0.21455 0.51112 0.21455 0.51516 0.23572 0.51516 0.23572 0.51521 0.25006 0.51521 0.25006 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 Cl Cl C C C C C C C C C C C C C C H H H H H H 0.015496 0.015496 0.052572 0.052572 0.603785 0.603785 0.420503 0.420503 -0.647428 -0.647427 -0.412287 -0.412287 -0.418999 -0.418999 -0.137241 -0.137240 -0.234586 -0.234586 0.274329 0.274329 0.249126 0.249126 0.234730 0.234730 0.00000 -1.63728695e+00 4.82013680e-05 2.85636674e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1616 0.0001 0.0001 4.1616 -123.1896 -125.6922 -134.7831 -0.0001 -0.0003 -0.0002 4.6987 2.1961 -6.8948 -0.0001 -0.0003 -0.0002 -334.0539 0.0123 0.0064 -110.9947 0.0041 0.0041 -67.7014 0.0029 0.0025 0.0010 -6379.3380 -2595.0031 -148.0363 0.0549 0.0912 0.0599 0.0310 0.1165 0.0362 -1523.7365 -1231.4640 -491.2991 0.0086 0.0326 0.0221 0 -2376.269224 9.788E-9 2.464E-4 3.4933701,1.632726,-5.1260961,-0.000039,-0.0002201,-0.0001491 C01 [X(C14H6Cl4)] -1.637287 0.0000482 0.0000286 @ 0.000271120 -0.000105720 0.000001328 0.000271115 0.000105749 0.000001375 -0.000549116 0.000185429 0.000001146 -0.000549186 -0.000185427 0.000001215 -0.000265967 -0.000712309 0.000000314 -0.000265969 0.000712340 0.000000559 0.000200130 -0.000036927 -0.000000394 0.000200161 0.000036933 -0.000000645 -0.000325316 0.000145476 0.000001043 -0.000325316 -0.000145484 0.000001239 0.000495875 0.000561170 -0.000003015 0.000495818 -0.000561238 -0.000003189 -0.000172559 0.000087801 -0.000000034 -0.000172566 -0.000087779 0.000000221 0.000346197 -0.000518674 -0.000000656 0.000346356 0.000518670 -0.000000686 0.000043573 -0.000045979 -0.000000015 0.000043596 0.000045992 0.000000032 -0.000077800 0.000132749 0.000000026 -0.000077795 -0.000132757 -0.000000010 -0.000013437 0.000027800 0.000000179 -0.000013435 -0.000027813 0.000000033 0.000047259 -0.000034185 0.000000025 0.000047262 0.000034184 -0.000000091 309.9617999999998 AuxInfo=1/0/N:17,18,13,14,9,10,7,8,5,6,11,12,15,16,1,2,3,4/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/rA:24ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s7;s8;s3s11;s4s12s15;s13;s14s17;s9;s10;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000275871 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H6Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 309.9617999999998 0 1 AuxInfo=1/0/N:17,18,13,14,9,10,7,8,5,6,11,12,15,16,1,2,3,4/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/rA:24ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s7;s8;s3s11;s4s12s15;s13;s14s17;s9;s10;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11955.inp" -scrdir="/scratch/" chk=000275871-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 000275871 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 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| 0.000712 0.000246 0.006517 0.001410 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.653884e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.2760098762 224 504 224 79 79 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 0 309.9617999999998 AuxInfo=1/0/N:17,18,13,14,9,10,7,8,5,6,11,12,15,16,1,2,3,4/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/rA:24ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s7;s8;s3s11;s4s12s15;s13;s14s17;s9;s10;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453646 0.000000 3.212979 5.563509 0.000000 5.563509 3.212981 3.196549 0.000000 2.804272 4.159651 4.140588 4.671143 0.000000 4.159652 2.804272 4.671143 4.140589 1.462547 0.000000 4.506913 5.451310 6.578571 6.923565 2.472038 2.870932 0.000000 5.451311 4.506911 6.923564 6.578571 2.870932 2.472036 1.457243 0.000000 3.097683 5.282629 5.287883 6.085318 1.414290 2.479881 1.415558 2.477570 0.000000 5.282630 3.097682 6.085317 5.287885 2.479882 1.414290 2.477570 1.415557 2.837239 0.000000 1.811701 4.641979 2.784992 4.099189 1.442277 2.493913 3.804328 4.312463 2.505868 3.782803 0.000000 4.641979 1.811700 4.099189 2.784993 2.493912 1.442277 4.312463 3.804327 3.782802 2.505869 2.830293 0.000000 5.325728 6.838154 7.783372 8.348238 3.796627 4.310865 1.440324 2.495717 2.496629 3.784321 5.002496 5.752660 0.000000 6.838155 5.325727 8.348238 7.783373 4.310866 3.796627 2.495716 1.440325 3.784321 2.496628 5.752660 5.002496 2.850634 0.000000 2.776374 4.125534 1.801149 2.802918 2.475513 2.870267 4.947535 5.155648 3.776438 4.284303 1.390988 2.453283 6.247920 6.568836 0.000000 4.125533 2.776375 2.802917 1.801150 2.870267 2.475514 5.155649 4.947534 4.284302 3.776438 2.453282 1.390989 6.568836 6.247920 1.442870 0.000000 6.697975 7.358782 9.023583 9.275015 4.931920 5.140904 2.459887 2.854553 3.761388 4.269861 6.240617 6.558885 1.391463 2.457464 7.407400 7.546279 0.000000 7.358784 6.697974 9.275015 9.023584 5.140905 4.931920 2.854554 2.459888 4.269863 3.761389 6.558886 6.240617 2.457464 1.391464 7.546280 7.407401 1.439314 0.000000 2.611858 6.265380 5.360609 6.693325 2.166707 3.470553 2.172065 3.470062 1.094165 3.931401 2.733153 4.657675 2.725746 4.664303 4.118681 4.920850 4.110415 4.912115 0.000000 6.265381 2.611858 6.693324 5.360611 3.470553 2.166707 3.470062 2.172065 3.931401 1.094165 4.657675 2.733153 4.664303 2.725746 4.920851 4.118682 4.912115 4.110416 5.025561 0.000000 5.059471 7.625174 7.834309 8.803196 4.138181 4.949748 2.190669 3.485362 2.727771 4.663542 5.121672 6.364306 1.096130 3.946763 6.462175 7.002567 2.165362 3.456458 2.497715 5.619781 0.000000 7.625174 5.059470 8.803195 7.834310 4.949748 4.138180 3.485362 2.190669 4.663542 2.727771 6.364306 5.121672 3.946763 1.096130 7.002567 6.462175 3.456457 2.165363 5.619781 2.497714 5.042892 0.000000 7.432457 8.452625 9.941848 10.337653 5.910435 6.213355 3.455511 3.949656 4.653966 5.365059 7.158753 7.639029 2.161168 3.439295 8.379670 8.593137 1.095275 2.194042 4.820743 5.988241 2.500359 4.349112 0.000000 8.452626 7.432456 10.337652 9.941849 6.213355 5.910435 3.949655 3.455512 5.365060 4.653966 7.639030 7.158753 3.439295 2.161168 8.593137 8.379671 2.194043 1.095274 5.988241 4.820743 4.349113 2.500359 2.511056 0.000000 C14H6Cl4 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 0 309.9617999999998 AuxInfo=1/0/N:17,18,13,14,9,10,7,8,5,6,11,12,15,16,1,2,3,4/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/rA:24ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s7;s8;s3s11;s4s12s15;s13;s14s17;s9;s10;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4467603 0.1956281 0.1360530 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= 9316 NPrTT= 45542 LenC2= 7780 LenP2D= 24471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.53D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2376.04469278730 -2375.70993272053 0.334760066777 -2375.99826403381 -0.288331313283 -2376.05245277511 -0.054188741306 -2376.26251256650 -0.210059791388 -2376.26595119643 -0.003438629932 -2376.26862727154 -0.002676075102 -2376.26908214334 -0.000454871808 -2376.26918452140 -0.000102378060 -2376.26919387384 -0.000009352433 -2376.26919562682 -0.000001752983 -2376.26922345437 -0.000027827553 -2376.26922382983 -0.000000375459 -2376.26922348597 0.000000343864 -2376.26922402861 -0.000000542646 -2376.26922404152 -0.000000012910 -2376.26922404211 -0.000000000584 -2376.26922404225 -0.000000000145 -2376.26922404233 -0.000000000075 -2376.26922404229 0.000000000035 -2376.26922404 20 2.368390780068e+03 -8.955408160062e+03 2.541472146075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399974. IVT= 172174 IEndB= 172174 NGot= 939524096 MDV= 621819323 LenX= 621819323 LenY= 621768706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323235318. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.53D-14 1.33D-09 XBig12= 1.21D+03 2.38D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.53D-14 1.33D-09 XBig12= 1.89D+02 3.25D+00. 72 vectors produced by pass 2 Test12= 1.53D-14 1.33D-09 XBig12= 1.71D+00 2.24D-01. 72 vectors produced by pass 3 Test12= 1.53D-14 1.33D-09 XBig12= 3.20D-03 7.84D-03. 68 vectors produced by pass 4 Test12= 1.53D-14 1.33D-09 XBig12= 1.79D-06 1.53D-04. 22 vectors produced by pass 5 Test12= 1.53D-14 1.33D-09 XBig12= 3.32D-10 1.86D-06. 2 vectors produced by pass 6 Test12= 1.53D-14 1.33D-09 XBig12= 6.58D-14 2.97D-08. 2 vectors produced by pass 7 Test12= 1.53D-14 1.33D-09 XBig12= 5.99D-16 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.547 0.000 218.588 0.009 0.004 66.761 745.379 0.000 501.190 0.019 0.011 98.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1654.200S 2018-03-19T22:39:18.000+01:00 -100.72786 -100.72786 -100.72721 -100.72721 -10.00308 -10.00285 -9.99741 -9.99739 -9.95801 -9.95782 -9.94059 -9.94039 -9.93070 -9.93068 -9.92711 -9.92688 -9.92583 -9.92582 -9.20682 -9.20681 -9.20607 -9.20602 -7.03291 -7.03291 -7.03257 -7.03256 -7.01880 -7.01879 -7.01813 -7.01813 -7.01796 -7.01796 -7.01701 -7.01700 -0.86918 -0.82865 -0.82320 -0.80153 -0.78390 -0.77413 -0.73987 -0.72789 -0.69042 -0.69019 -0.65652 -0.60635 -0.58627 -0.56142 -0.55374 -0.51039 -0.49898 -0.48406 -0.45249 -0.43694 -0.43231 -0.42324 -0.41391 -0.40915 -0.39573 -0.39435 -0.38885 -0.38431 -0.36776 -0.35027 -0.34860 -0.32959 -0.32819 -0.31443 -0.30522 -0.30168 -0.30143 -0.29928 -0.28537 -0.28051 -0.27012 -0.26607 -0.24155 -0.23944 -0.20024 -0.11853 -0.08544 -0.07334 -0.05857 -0.03897 -0.02380 -0.00834 0.00352 0.00857 0.06860 0.08985 0.09742 0.11621 0.11648 0.12018 0.12253 0.15164 0.17631 0.18171 0.18583 0.18945 0.20393 0.21624 0.21730 0.22787 0.23603 0.24642 0.26016 0.27615 0.27814 0.28366 0.28768 0.29741 0.31095 0.32411 0.32565 0.32801 0.33609 0.34662 0.35005 0.35740 0.35890 0.36061 0.36195 0.36696 0.37254 0.38492 0.38987 0.39249 0.40139 0.40583 0.40776 0.42635 0.42885 0.44528 0.46319 0.46435 0.47783 0.48451 0.48764 0.52522 0.52562 0.53616 0.53872 0.56828 0.57756 0.58760 0.60241 0.60295 0.61488 0.63680 0.63790 0.65051 0.67210 0.67427 0.68525 0.69194 0.70298 0.71481 0.71829 0.72994 0.74670 0.79810 0.80557 0.83962 0.84525 0.84861 0.89739 0.91121 0.91242 0.93349 0.94188 0.96439 0.99230 1.00080 1.01414 1.03441 1.10009 1.10062 1.12335 1.13758 1.14497 1.16046 1.18218 1.22452 1.24891 1.27735 1.28000 1.38035 1.38105 1.44285 5.82380 5.82619 5.85221 5.86066 5.87051 5.87353 5.88721 5.88798 5.90118 5.91011 5.93593 6.00561 8.68415 8.86716 8.89337 8.95517 22.19704 22.39712 22.48287 22.52754 22.54921 22.56228 22.61344 22.64939 22.68326 22.68709 22.73239 22.75792 22.75958 22.78421 217.57219 217.78253 217.81109 217.87196 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 Cl Cl C C C C C C C C C C C C C C H H H H H H 0.015496 0.015497 0.052572 0.052571 0.603784 0.603785 0.420502 0.420503 -0.647428 -0.647427 -0.412288 -0.412289 -0.418999 -0.418999 -0.137240 -0.137239 -0.234586 -0.234586 0.274328 0.274329 0.249126 0.249126 0.234730 0.234730 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 Cl Cl C C C C C C C C C C C C C C 0.015496 0.015497 0.052572 0.052571 0.603784 0.603785 0.420502 0.420503 -0.373099 -0.373099 -0.412288 -0.412289 -0.169873 -0.169873 -0.137240 -0.137239 0.000145 0.000144 0.00000 1.63728849e+00 9.97005041e-07 2.86504523e-05 3.60546986e+02 3.25780618e-06 2.18588045e+02 9.38808630e-03 4.07594549e-03 6.67609830e+01 -3.5972 0.0004 0.0009 0.0012 5.3460 6.1016 49.3831 61.8873 86.5462 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 49.3802 61.8856 86.5462 91.9704 138.8266 188.7167 202.1389 206.5631 219.1631 231.5137 287.2760 290.1385 314.0553 319.3672 341.1066 363.7570 421.8895 472.5832 514.9786 527.4253 538.6257 543.5023 605.0282 625.8897 631.2657 649.6120 731.1065 745.0736 761.6216 777.1268 797.3606 813.5795 869.7393 912.8859 912.9118 913.2544 940.3033 950.9209 974.4923 996.2265 1015.5730 1128.4174 1174.9064 1185.8447 1207.8508 1242.5629 1254.7577 1292.7131 1333.1396 1355.7285 1388.2556 1413.9599 1428.9071 1436.8005 1467.8031 1523.9934 1550.9521 1559.2310 1604.6336 1636.8949 3126.4382 3131.7729 3148.2570 3154.5711 3157.4894 3166.1543 14.6609 7.7067 8.0521 8.8530 8.7919 8.0252 20.2786 32.4286 33.2611 4.6914 14.2832 7.4247 5.8574 23.4737 17.1803 8.0442 4.0547 2.5539 6.4178 8.8620 3.8339 9.1334 7.2259 6.9656 10.2208 7.0023 7.8411 9.4440 1.2795 3.0010 6.4381 2.6686 1.6013 5.0992 1.4561 5.8370 2.0510 10.2835 1.4024 1.3520 2.2889 1.8776 1.0885 2.5107 1.7365 2.9429 3.1015 1.6192 2.2568 4.0621 6.1144 5.6906 3.0169 6.5318 2.7874 6.4348 8.8495 6.9306 6.6920 6.6254 1.0859 1.0890 1.0956 1.0910 1.0913 1.1004 0.0211 0.0174 0.0355 0.0441 0.0998 0.1684 0.4882 0.8152 0.9413 0.1482 0.6945 0.3682 0.3404 1.4106 1.1778 0.6271 0.4252 0.3361 1.0028 1.4525 0.6553 1.5896 1.5585 1.6077 2.3997 1.7410 2.4694 3.0889 0.4373 1.0678 2.4117 1.0407 0.7137 2.5037 0.7150 2.8683 1.0684 5.4787 0.7846 0.7906 1.3909 1.4086 0.8853 2.0802 1.4927 2.6771 2.8770 1.5942 2.3631 4.3989 6.9429 6.7032 3.6293 7.9447 3.5382 8.8055 12.5419 9.9276 10.1521 10.4593 6.2535 6.2930 6.3982 6.3965 6.4102 6.4995 0.2023 0.0000 0.0000 0.1690 0.4256 0.0078 0.0653 0.0258 0.0862 0.0000 1.8751 0.1184 1.0522 2.0491 0.7224 0.0000 0.1156 21.3001 8.0606 0.0581 0.0000 29.8736 0.4232 0.0689 23.7103 0.0000 6.7557 47.5359 60.7509 0.0000 11.5962 0.0000 0.0000 1.1731 63.4858 2.2303 0.0000 3.8352 12.0101 0.0000 4.0523 31.0972 2.6309 85.0395 20.2508 30.9624 49.2140 6.1243 9.7600 12.2675 19.4758 2.5132 27.2577 2.4708 2.9823 2.5790 24.7729 5.8197 9.7197 2.1265 1.1855 0.0039 23.0911 1.3169 0.2022 39.1288 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.28 0.00 0.00 0.28 0.00 0.00 -0.43 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0.00 -0.01 0.07 0.00 0.01 0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.00 -0.01 0.03 0.00 -0.01 0.14 0.00 0.01 0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 0.14 0.00 0.05 0.14 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.07 0.03 0.00 -0.07 0.03 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.40 -0.04 0.00 -0.40 0.04 0.00 0.28 0.48 0.00 0.28 -0.48 0.00 0.04 0.01 0.00 0.04 -0.01 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.05 0.01 0.00 0.05 -0.01 0.00 0.02 -0.04 0.00 0.02 0.04 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.03 0.02 0.00 0.03 -0.02 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.42 0.00 0.00 0.42 0.00 0.00 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