Gaussian 09 GINC-KIMIK2124 CBGUSER 000085765 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 179.53679999999997 0 1 AuxInfo=1/0/N:12,8,7,11,6,5,10,9,1,4,3,2/CRV:1.3,4.3,7.3,8.3,10.1,11.1/rA:19ClOO1O1CCCCC3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s3s5;s2s4s6;s1s7;s8s11;s5;s6;s7;s7;s8;s8;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15171.inp" -scrdir="/scratch/" chk=000085765.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000085765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 12 11 9 10 9 10 6 7 9 13 8 10 14 11 15 16 12 17 18 12 19 1.7295 1.3668 1.3659 1.2197 1.2206 1.5208 1.5266 1.5044 1.0994 1.5354 1.503 1.0957 1.495 1.0982 1.097 1.4947 1.0981 1.0975 1.337 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 15 6 6 6 12 12 17 2 2 3 2 2 4 1 1 7 8 8 11 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 7 9 13 9 13 13 8 10 14 10 14 14 11 15 16 15 16 16 12 17 18 17 18 18 3 5 5 4 6 6 7 12 12 11 19 19 110.6168 115.866 101.8084 109.8519 115.0501 108.5801 105.0346 116.0072 101.0193 109.7571 108.5248 111.0681 109.9317 114.7005 108.2723 109.6271 107.4718 109.8748 106.5472 115.4889 111.1108 108.2362 107.5493 108.4097 105.5669 124.7777 108.0747 127.012 124.9561 108.8308 126.0675 115.6668 120.2904 124.042 123.4957 116.3851 120.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 7 7 13 13 5 5 5 10 10 10 14 14 14 5 5 8 8 14 14 5 5 15 15 16 16 6 6 17 17 18 18 1 1 7 7 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 3 5 4 6 8 10 14 8 10 14 8 10 14 11 15 16 11 15 16 11 15 16 2 3 2 3 2 3 12 17 18 12 17 18 12 17 18 2 4 2 4 2 4 1 12 1 12 1 12 11 19 11 19 11 19 8 19 8 19 173.0912 -10.8943 174.4102 -9.758 -38.2275 -155.3026 88.6593 87.3701 -29.7051 -145.7432 -161.6994 81.2255 -34.8126 31.3065 -88.6863 155.4535 -87.2247 152.7825 36.9223 155.4406 35.4478 -80.4125 26.2101 -157.8896 152.3449 -31.7548 -88.3333 87.567 25.4177 -97.4111 147.1156 138.234 15.4051 -100.0681 -100.8111 136.3601 20.8868 25.4318 -158.7947 -97.0058 78.7677 141.3406 -42.8859 167.7153 -12.6027 -71.8487 107.8334 43.6998 -136.6182 -6.4403 173.8696 118.2577 -61.4324 -128.045 52.2649 179.7182 -0.6028 0.0501 179.7291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3846 LenP2D= 13671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.52D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00297 0.01248 0.01354 0.01440 0.01857 0.01951 0.03183 0.03272 0.03618 0.04179 0.04434 0.04962 0.05439 0.05745 0.05890 0.06132 0.07117 0.08498 0.09407 0.09478 0.10445 0.12114 0.15667 0.16043 0.17633 0.20194 0.23456 0.24186 0.24682 0.25033 0.26335 0.27725 0.28282 0.29800 0.30453 0.31573 0.32034 0.33352 0.33761 0.33916 0.33965 0.34025 0.34113 0.34245 0.35142 0.38969 0.49693 0.56409 0.94692 0.95260 RFO step: Lambda=-7.18705478D-08. 1 2 0.00053862 0.00000023 0.00000651 0.00000651 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.46519 2.73579 2.75225 2.32629 2.32522 2.93509 2.92732 2.90243 2.09704 2.95286 2.88937 2.08092 2.84864 2.08912 2.09364 2.86668 2.09764 2.08687 2.55116 2.06938 1.90445 2.05706 1.79444 1.87939 2.00414 1.88844 1.82338 1.97418 1.79679 1.96326 1.89068 1.90614 1.92924 1.97041 1.92374 1.90209 1.89650 1.91819 1.84903 1.95684 1.92325 1.89940 1.90555 1.92516 1.85071 2.12540 1.88197 2.27524 2.11605 1.88439 2.28118 1.97491 2.09185 2.21643 2.12070 2.05759 2.10434 2.98610 -0.18849 3.03475 -0.16092 -0.71003 -2.74642 1.45988 1.51345 -0.52293 -2.59982 -2.85043 1.39637 -0.68052 0.28324 -1.84113 2.41984 -1.83555 2.32326 0.30105 2.41904 0.29467 -1.72754 0.44971 -2.72870 2.70633 -0.47209 -1.51130 1.59348 0.77400 -1.35228 2.90849 2.75416 0.62787 -1.39454 -1.42675 2.73015 0.70774 0.43375 -2.76884 -1.66118 1.41942 2.53418 -0.66842 -3.06477 0.07478 -0.92510 2.21445 1.09086 -2.05277 -0.46303 2.71416 1.67334 -1.43265 -2.58280 0.59439 -3.11594 -0.01089 0.02782 3.13287 -0.00004 0.00004 -0.00005 -0.00005 -0.00004 -0.00003 0.00005 -0.00006 -0.00001 -0.00005 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00015 0.00020 0.00012 -0.00010 -0.00008 -0.00022 0.00021 -0.00018 -0.00006 -0.00014 -0.00012 0.00001 -0.00014 -0.00003 -0.00006 0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00022 0.00011 0.00018 0.00011 -0.00018 0.00005 0.00035 0.00010 -0.00023 -0.00012 -0.00013 0.00004 -0.00003 -0.00021 0.00007 0.00012 -0.00002 0.00008 0.00010 0.00014 -0.00016 -0.00005 -0.00005 0.00001 0.00003 -0.00006 0.00003 0.00013 -0.00002 -0.00009 0.00006 -0.00021 0.00015 -0.00006 0.00005 0.00001 -0.00010 -0.00010 -0.00003 0.00022 0.00009 0.00001 0.00001 0.00018 0.00010 0.00010 0.00034 0.00026 0.00026 0.00029 0.00031 0.00030 0.00022 0.00024 0.00023 0.00022 0.00024 0.00023 -0.00003 -0.00002 -0.00015 -0.00014 -0.00028 -0.00027 -0.00065 -0.00076 -0.00076 -0.00041 -0.00052 -0.00052 -0.00051 -0.00062 -0.00062 -0.00022 0.00007 -0.00062 -0.00034 -0.00041 -0.00012 -0.00045 -0.00015 -0.00066 -0.00036 -0.00051 -0.00021 0.00104 0.00097 0.00125 0.00118 0.00121 0.00115 -0.00024 -0.00018 -0.00057 -0.00050 -0.00019 -0.00003 -0.00021 0.00002 0.00003 0.00002 0.00007 -0.00008 0.00000 -0.00005 0.00012 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00004 0.00005 0.00000 0.00009 -0.00008 0.00006 0.00004 0.00002 -0.00011 0.00010 0.00009 -0.00003 -0.00005 -0.00002 0.00002 -0.00002 0.00010 -0.00006 -0.00007 0.00013 -0.00007 -0.00003 0.00007 0.00010 -0.00002 -0.00009 0.00000 -0.00007 -0.00006 -0.00004 0.00009 -0.00004 0.00004 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00018 -0.00024 0.00051 0.00037 0.00018 0.00018 0.00024 0.00019 0.00019 0.00026 0.00035 0.00035 0.00041 -0.00016 -0.00034 -0.00023 -0.00018 -0.00037 -0.00026 -0.00025 -0.00044 -0.00032 0.00003 -0.00044 -0.00001 -0.00049 -0.00007 -0.00054 -0.00014 -0.00014 -0.00011 -0.00014 -0.00014 -0.00011 -0.00017 -0.00017 -0.00013 -0.00035 -0.00052 -0.00043 -0.00060 -0.00043 -0.00060 0.00005 0.00015 0.00012 0.00023 0.00012 0.00023 0.00020 0.00016 0.00031 0.00027 0.00017 0.00013 -0.00009 -0.00005 -0.00020 -0.00016 -0.00004 0.00017 -0.00010 -0.00008 -0.00005 -0.00020 0.00029 -0.00025 -0.00006 -0.00019 0.00000 0.00003 -0.00016 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00029 0.00017 0.00021 0.00012 -0.00029 0.00015 0.00046 0.00007 -0.00028 -0.00015 -0.00011 0.00002 0.00010 -0.00028 -0.00001 0.00024 -0.00009 0.00005 0.00019 0.00023 -0.00019 -0.00014 -0.00005 -0.00006 -0.00003 -0.00010 0.00012 0.00008 0.00002 -0.00010 0.00004 -0.00017 0.00014 -0.00006 0.00004 0.00002 0.00008 -0.00034 0.00048 0.00058 0.00026 0.00019 0.00025 0.00037 0.00029 0.00036 0.00068 0.00061 0.00067 0.00014 -0.00003 0.00007 0.00003 -0.00013 -0.00003 -0.00003 -0.00020 -0.00009 0.00000 -0.00047 -0.00015 -0.00062 -0.00035 -0.00081 -0.00080 -0.00091 -0.00087 -0.00055 -0.00066 -0.00062 -0.00068 -0.00080 -0.00075 -0.00057 -0.00045 -0.00106 -0.00094 -0.00084 -0.00072 -0.00041 0.00000 -0.00053 -0.00013 -0.00039 0.00002 0.00124 0.00113 0.00156 0.00146 0.00138 0.00128 -0.00033 -0.00023 -0.00076 -0.00066 3.46515 2.73596 2.75215 2.32621 2.32518 2.93489 2.92761 2.90218 2.09697 2.95267 2.88937 2.08095 2.84848 2.08913 2.09360 2.86671 2.09762 2.08690 2.55119 2.06934 1.90449 2.05677 1.79460 1.87960 2.00427 1.88814 1.82353 1.97463 1.79686 1.96298 1.89053 1.90602 1.92926 1.97051 1.92346 1.90207 1.89673 1.91810 1.84908 1.95703 1.92348 1.89921 1.90541 1.92511 1.85065 2.12537 1.88187 2.27535 2.11614 1.88440 2.28108 1.97495 2.09168 2.21656 2.12064 2.05763 2.10436 2.98618 -0.18883 3.03523 -0.16035 -0.70977 -2.74623 1.46013 1.51382 -0.52264 -2.59947 -2.84975 1.39698 -0.67985 0.28338 -1.84116 2.41992 -1.83552 2.32313 0.30102 2.41901 0.29447 -1.72763 0.44972 -2.72916 2.70617 -0.47271 -1.51164 1.59266 0.77320 -1.35319 2.90762 2.75361 0.62721 -1.39516 -1.42743 2.72936 0.70699 0.43318 -2.76929 -1.66224 1.41847 2.53334 -0.66914 -3.06518 0.07478 -0.92563 2.21433 1.09047 -2.05276 -0.46180 2.71530 1.67490 -1.43119 -2.58142 0.59567 -3.11627 -0.01112 0.02706 3.13221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000017 0.002653 0.000539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.339283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 12 11 9 10 9 10 6 7 9 13 8 10 14 11 15 16 12 17 18 12 19 1.8337 1.4477 1.4564 1.231 1.2305 1.5532 1.5491 1.5359 1.1097 1.5626 1.529 1.1012 1.5074 1.1055 1.1079 1.517 1.11 1.1043 1.35 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 15 6 6 6 12 12 17 2 2 3 2 2 4 1 1 7 8 8 11 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 7 9 13 9 13 13 8 10 14 10 14 14 11 15 16 15 16 16 12 17 18 17 18 18 3 5 5 4 6 6 7 12 12 11 19 19 109.117 117.8607 102.8136 107.6812 114.829 108.1995 104.4717 113.1119 102.9484 112.4866 108.3282 109.2135 110.5374 112.8964 110.2222 108.9815 108.6612 109.9045 105.9417 112.1187 110.1941 108.8276 109.1801 110.3034 106.0378 121.7766 107.8288 130.3615 121.241 107.9673 130.7017 113.1539 119.8542 126.9918 121.5072 117.891 120.57 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 9 9 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 7 7 13 13 5 5 5 10 10 10 14 14 14 5 5 8 8 14 14 5 5 15 15 16 16 6 6 17 17 18 18 1 1 7 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 5 4 6 8 10 14 8 10 14 8 10 14 11 15 16 11 15 16 11 15 16 2 3 2 3 2 3 12 17 18 12 17 18 12 17 18 2 4 2 4 2 4 1 12 1 12 1 12 11 19 11 19 11 19 8 19 8 171.0911 -10.7997 173.8784 -9.2202 -40.6819 -157.358 83.6449 86.7143 -29.9618 -148.9589 -163.3177 80.0062 -38.9909 16.2287 -105.489 138.6468 -105.1692 133.1131 17.2489 138.6011 16.8834 -98.9808 25.7667 -156.3429 155.0611 -27.0485 -86.5908 91.2996 44.3469 -77.4802 166.6442 157.8016 35.9745 -79.9011 -81.7467 156.4262 40.5506 24.8519 -158.6431 -95.1784 81.3266 145.1976 -38.2974 -175.5984 4.2846 -53.0043 126.8787 62.5017 -117.6153 -26.5298 155.5101 95.8753 -82.0848 -147.9837 34.0563 -178.53 -0.624 1.594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.53679999999997 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22405 0.97429 1.01026 1.08692 0.93036 1.78424 1.80245 1.80216 0.22822 0.22713 0.22732 0.69467 0.92226 0.91651 0.54471 0.93663 0.94377 1.13231 0.85925 0.95872 0.84411 1.16769 1.08499 1.21872 0.27510 0.17495 0.40691 1.13253 0.85912 0.98271 0.83839 1.21638 1.05503 1.11024 0.39098 0.21625 0.34441 1.13253 0.85911 0.98184 0.84114 1.14867 1.16708 1.06628 0.26597 0.32874 0.35876 1.17419 0.81406 0.72356 0.60402 0.89728 0.87121 0.91272 0.10757 0.04269 0.16517 1.17419 0.81409 0.72660 0.57766 0.86361 0.89643 0.92180 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179.53679999999997 AuxInfo=1/0/N:12,8,7,11,6,5,10,9,1,4,3,2/CRV:1.3,4.3,7.3,8.3,10.1,11.1/rA:19ClOO1O1CCCCC3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s3s5;s2s4s6;s1s7;s8s11;s5;s6;s7;s7;s8;s8;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.229777 0.000000 5.414624 2.342714 0.000000 7.148661 2.343945 4.628318 0.000000 4.206192 2.411733 2.514617 3.601501 0.000000 4.698082 2.415129 3.597984 2.511089 1.553182 0.000000 2.794382 3.782154 3.067445 5.021080 1.549074 2.657209 0.000000 4.201320 3.254167 4.187061 3.259000 2.599880 1.562587 3.051332 0.000000 5.151079 1.447717 1.231021 3.526733 1.535900 2.414435 2.599374 3.216773 0.000000 6.084065 1.456428 3.529081 1.230456 2.411315 1.528988 3.837415 2.506409 2.366035 0.000000 1.833697 4.479462 4.086030 5.320900 2.547356 2.887877 1.507435 2.502865 3.551856 4.252020 0.000000 2.765791 4.340693 4.547570 4.716572 2.944627 2.554990 2.558106 1.516984 3.815987 3.833375 1.350018 0.000000 4.868639 2.823028 2.982363 3.834356 1.109704 2.165822 2.169069 3.516010 2.107676 2.788722 3.375950 3.881846 0.000000 4.973031 3.304546 4.542810 2.794568 2.221092 1.101176 3.143713 2.187872 3.353871 2.175254 3.305705 2.977837 2.413158 0.000000 2.912389 4.571188 3.852070 5.649620 2.192192 3.283655 1.105517 3.869195 3.410612 4.523015 2.135648 3.280667 2.298462 3.448561 0.000000 3.015832 3.985192 2.590087 5.632885 2.177966 3.476717 1.107907 3.769169 2.603094 4.406317 2.153369 3.250028 2.764666 4.128939 1.767041 0.000000 4.689510 2.966146 3.873233 3.291287 3.001840 2.207113 3.518383 1.110025 3.072990 2.575429 3.060159 2.154029 4.010754 3.078953 4.499367 3.959567 0.000000 4.894104 3.951788 5.213875 3.264420 3.526015 2.185177 4.032125 1.104327 4.181846 2.902771 3.347942 2.164110 4.297597 2.393056 4.725107 4.831084 1.768903 0.000000 2.893180 5.306840 5.530566 5.482546 4.039355 3.526211 3.539425 2.248245 4.857801 4.732360 2.127318 1.095068 4.959303 3.825764 4.168462 4.151354 2.736305 2.483612 0.000000 1.6069820 0.5038219 0.4145490 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3824 LenP2D= 13513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.80D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -993.697508324531 -993.484607507679 0.212900816853 -993.901780559433 -0.417173051754 -993.961559038558 -0.059778479126 -993.999358377284 -0.037799338725 -994.011469508227 -0.012111130944 -994.012162888545 -0.000693380318 -994.012194698547 -0.000031810001 -994.012199750707 -0.000005052160 -994.012420625506 -0.000220874799 -994.012419576249 0.000001049257 -994.012420949012 -0.000001372763 -994.012420939361 0.000000009651 -994.012420953600 -0.000000014239 -994.012420955324 -0.000000001724 -994.012420955332 -0.000000000008 -994.012420955351 -0.000000000019 -994.012420955362 -0.000000000011 -994.012420955 18 9.912842136245e+02 -3.921948560704e+03 1.146254830918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.60349344e-01 8.57798813e-01 1.08151011e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.041623422 -0.009973064 -0.004235151 0.043348078 -0.023840112 -0.033606133 -0.000849314 -0.021919095 -0.014942781 0.026513819 0.008107654 -0.004887137 -0.018166146 0.003685506 -0.000607929 -0.000268726 0.002968913 0.020525781 -0.003274648 -0.005423822 0.008868587 -0.002616358 0.007294208 -0.003808849 -0.034058203 -0.019705117 0.015219796 -0.004231969 0.042141976 0.016033462 0.031806428 0.001518322 0.003249765 0.000503757 0.007135609 -0.003433947 0.001796230 -0.000378204 0.005950299 0.001241854 0.006020324 0.000206037 -0.003351231 -0.001628144 0.006595478 -0.000900965 -0.005825442 -0.001084280 0.004685822 0.000447200 -0.006045780 0.002600029 0.005622148 -0.000060401 -0.003155033 0.003751141 -0.003936816 0.043348078 0.015169258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.031392509732 -994.031425980211 -0.000033470479 -994.031424819237 0.000001160974 -994.031426278047 -0.000001458809 -994.031426308675 -0.000000030629 -994.031426325720 -0.000000017045 -994.031426327310 -0.000000001590 -994.031426327454 -0.000000000144 -994.031426327468 -0.000000000014 -994.031426327474 -0.000000000006 -994.031426327 10 9.903160463223e+02 -3.878203441025e+03 1.125061026136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715068 -18.845599 -18.806254 -18.806221 -10.067088 -10.067057 -9.985456 -9.973265 -9.970697 -9.949697 -9.947788 -9.938269 -9.194035 -7.019684 -7.006182 -7.005807 -1.056206 -1.014380 -0.972969 -0.827837 -0.791650 -0.734801 -0.714899 -0.644254 -0.619072 -0.584285 -0.538112 -0.508076 -0.474545 -0.458448 -0.451776 -0.439794 -0.423518 -0.414108 -0.407725 -0.396664 -0.390717 -0.384209 -0.363278 -0.358151 -0.343631 -0.328135 -0.309080 -0.304860 -0.281021 -0.275584 -0.256652 -0.236179 -0.102426 -0.076308 -0.050541 -0.032646 0.030808 0.055763 0.069186 0.082202 0.093108 0.099610 0.112100 0.118386 0.136652 0.138530 0.145604 0.148256 0.176439 0.192316 0.215932 0.223092 0.234088 0.237542 0.257961 0.267895 0.274570 0.292252 0.293487 0.306124 0.322152 0.335486 0.351131 0.362692 0.365335 0.374525 0.394276 0.403726 0.420537 0.425428 0.444936 0.467802 0.474523 0.485260 0.504662 0.514219 0.515207 0.555297 0.598861 0.624163 0.668490 0.671619 0.682155 0.703605 0.723170 0.745583 0.763048 0.787400 0.791965 0.827530 0.839867 0.855824 0.878761 0.886085 0.941418 0.966780 0.978511 1.008966 1.020856 1.079886 1.113023 1.117137 1.150945 1.203517 1.234180 1.320260 1.469028 1.612329 1.646728 1.697447 5.868300 5.894231 5.898471 8.763024 22.296039 22.385201 22.429469 22.532207 22.574911 22.598069 22.631955 22.684116 41.463511 41.490547 41.511771 217.658651 137.016918 29.114671 29.116304 29.116484 15.955692 15.956583 15.957495 15.956487 15.956535 15.957252 15.956266 15.955434 21.398102 20.479273 20.497426 20.497511 2.462584 2.705685 2.828575 1.714517 2.184585 1.515698 2.129294 1.875686 1.686054 1.791365 1.457706 1.202447 1.556440 1.437740 1.435490 1.929917 1.844891 1.683662 1.792085 1.711431 1.568666 1.551614 1.782200 1.705745 1.891829 1.627606 1.879195 2.469595 2.369906 2.287803 2.530279 1.659300 2.229007 2.344554 1.545041 2.616736 2.432411 1.515109 1.250641 1.453081 1.883872 1.817684 1.330723 1.328999 1.757076 1.359249 1.643551 1.547580 1.270379 1.792243 1.528139 1.713436 1.398559 1.834430 1.601648 1.570993 2.011976 1.773419 1.735394 1.447166 1.625671 1.471043 2.099002 1.603282 1.812406 1.667546 2.274232 2.162624 1.944535 1.611549 2.542664 2.726396 1.907521 2.392923 2.884446 3.069498 2.118919 2.245193 2.657055 2.284640 2.763878 2.484889 3.012889 2.624432 2.668365 2.467928 2.802585 2.663650 2.606554 2.756874 2.681040 2.774880 2.828691 2.685044 3.059951 3.048125 3.081615 3.082625 3.124095 3.184144 2.831613 2.957215 2.878577 2.744315 2.880234 2.872920 3.004008 5.053088 5.121590 5.392110 16.518458 16.517702 16.579558 34.839223 57.408146 57.397947 57.404537 57.408201 57.413074 57.384846 57.386761 57.386044 105.849550 105.844696 105.839310 561.877948 9.903160463223D+02 PT1049.200S 2017-06-14T03:38:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H 0.000242 -0.122743 -0.146047 -0.150104 -0.312469 -0.261223 -0.435097 -0.466012 0.179043 0.154074 -0.128397 -0.187952 0.305809 0.299254 0.245359 0.274276 0.248729 0.252581 0.250677 0.00000 -10.06706 -9.98546 -9.97326 -9.97070 -9.94970 -9.94779 -9.93827 -9.19404 -7.01968 -7.00618 -7.00581 -1.05621 -1.01438 -0.97297 -0.82784 -0.79165 -0.73480 -0.71490 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0.80926 0.51217 0.41856 0.01601 -0.03718 -0.45473 -1.33880 -0.64099 -0.78484 -0.21902 0.24821 -1.12783 -0.65414 -1.05132 -0.80067 -1.25172 0.08506 0.57395 -0.26255 0.05239 -0.47666 -0.20274 -0.54943 0.79106 0.67181 0.11285 0.45861 1.36027 -0.39330 0.47137 0.51136 2.14503 1.60217 1.47198 0.11696 1.36874 0.12590 -1.16669 0.42804 0.03968 -0.92835 0.53103 0.68961 -0.23821 -0.32130 -1.06288 -1.15203 0.08858 1.15361 -0.88770 0.56916 0.51005 1.24247 -0.20495 0.45094 0.09561 0.83503 3.02301 1.13131 -2.37518 1.53996 -0.67977 0.14147 -0.16348 -0.00808 0.08317 -0.03444 -0.30109 -0.05507 0.11794 0.03018 0.00420 -0.07891 -0.02691 0.04893 0.04254 -0.02638 -0.03074 0.00818 -0.06184 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22402 0.97455 1.01070 1.08746 0.93264 1.78212 1.80277 1.80254 0.22894 0.22740 0.22770 0.66046 0.92257 0.91662 0.56479 0.96501 0.97468 1.13254 0.85907 0.96771 0.88821 1.13690 1.04417 1.20014 0.30704 0.22019 0.43663 1.13257 0.85908 0.98597 0.84307 1.23899 1.05306 1.07507 0.40689 0.21666 0.33485 1.13257 0.85906 0.98632 0.84332 1.14558 1.17921 1.04179 0.26235 0.33627 0.35715 1.17428 0.81409 0.72290 0.61797 0.87944 0.85258 0.90889 0.09654 0.02610 0.14777 1.17429 0.81410 0.72569 0.61172 0.83928 0.88767 0.91185 0.04296 0.09906 0.18646 1.17422 0.81418 0.72257 0.66833 0.84101 0.91519 0.93549 0.05585 0.15881 0.16872 1.17426 0.81421 0.72501 0.66012 0.86055 0.92727 0.88495 0.07920 0.19452 0.13207 1.17469 0.81390 0.80547 0.28388 0.78771 0.84905 0.78222 0.12931 0.06711 0.13284 1.17469 0.81384 0.80642 0.28295 0.91324 0.77589 0.72897 0.09218 0.08279 0.15175 1.17456 0.81404 0.75106 0.59088 0.73354 0.91119 0.86014 -0.04129 0.08688 0.19249 1.17438 0.81414 0.74691 0.51049 0.88626 0.89224 0.82541 0.03586 0.10390 0.19217 0.50717 0.19714 0.51151 0.19071 0.50916 0.24149 0.50185 0.21586 0.50771 0.24394 0.51053 0.23944 0.50912 0.23881 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H -0.048805 -0.192593 -0.146200 -0.143622 -0.240568 -0.293080 -0.454384 -0.452164 0.173830 0.177282 -0.073499 -0.181757 0.295684 0.297777 0.249353 0.282295 0.248346 0.250029 0.252076 0.00000 -8.45267150e-01 8.43076177e-01 8.90593326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1485 2.1429 2.2637 3.7858 -96.7737 -80.4387 -71.4902 -1.0990 2.4167 -6.1278 -13.8729 2.4621 11.4107 -1.0990 2.4167 -6.1278 66.9691 11.0522 -12.3329 11.9576 -20.6624 -4.2977 30.6609 -3.9176 -2.3601 -0.3422 -2515.1248 -755.7506 -201.4945 -2.2386 40.5621 34.6021 -18.7473 27.7273 5.6988 -524.3224 -413.0282 -151.9683 -15.4258 22.4084 16.0388 0 -994.0314263 4.739E-9 4.361E-5 -10.3141294,1.830542,8.4835874,-0.8171015,1.7967666,-4.5559058 C01 [X(C8H7Cl1O3)] -0.8452672 0.8430762 0.8905933 @ 0.000039567 0.000011987 -0.000007708 0.000034647 0.000054460 0.000038620 0.000029706 0.000041548 0.000019288 -0.000034409 -0.000013973 0.000010360 0.000189258 -0.000039416 0.000004457 -0.000062838 -0.000013873 -0.000053299 -0.000093722 0.000048253 -0.000041204 0.000059716 -0.000033183 0.000062400 -0.000115775 -0.000025189 -0.000007249 0.000035934 -0.000008866 -0.000045273 -0.000009620 -0.000052871 0.000042495 -0.000034047 0.000039852 -0.000044345 -0.000036903 -0.000007078 -0.000006588 -0.000018741 -0.000009464 0.000016643 0.000019587 -0.000010937 0.000007342 -0.000000876 0.000009772 -0.000007634 -0.000012187 0.000016654 -0.000001805 0.000006824 0.000005939 0.000015902 0.000003879 -0.000013615 -0.000002402 179.53679999999997 AuxInfo=1/0/N:12,8,7,11,6,5,10,9,1,4,3,2/CRV:1.3,4.3,7.3,8.3,10.1,11.1/rA:19ClOO1O1CCCCC3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s3s5;s2s4s6;s1s7;s8s11;s5;s6;s7;s7;s8;s8;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000085765 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.53679999999997 0 1 AuxInfo=1/0/N:12,8,7,11,6,5,10,9,1,4,3,2/CRV:1.3,4.3,7.3,8.3,10.1,11.1/rA:19ClOO1O1CCCCC3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s3s5;s2s4s6;s1s7;s8s11;s5;s6;s7;s7;s8;s8;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3044.inp" -scrdir="/scratch/" chk=000085765-Freq.chk nprocshared=4 mem=3GB #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 000085765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000331 0.000067 0.007701 0.002773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.299900e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.7949519063 142 328 142 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,8,7,11,6,5,10,9,1,4,3,2/CRV:1.3,4.3,7.3,8.3,10.1,11.1/rA:19ClOO1O1CCCCC3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s3s5;s2s4s6;s1s7;s8s11;s5;s6;s7;s7;s8;s8;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.229777 0.000000 5.414625 2.342714 0.000000 7.148661 2.343945 4.628317 0.000000 4.206192 2.411733 2.514616 3.601501 0.000000 4.698082 2.415129 3.597984 2.511088 1.553183 0.000000 2.794382 3.782154 3.067445 5.021080 1.549074 2.657209 0.000000 4.201320 3.254167 4.187060 3.259000 2.599880 1.562587 3.051332 0.000000 5.151079 1.447717 1.231020 3.526733 1.535900 2.414435 2.599374 3.216773 0.000000 6.084065 1.456428 3.529080 1.230456 2.411315 1.528988 3.837415 2.506409 2.366035 0.000000 1.833697 4.479462 4.086030 5.320900 2.547357 2.887877 1.507435 2.502865 3.551856 4.252021 0.000000 2.765791 4.340693 4.547570 4.716572 2.944627 2.554989 2.558106 1.516983 3.815986 3.833374 1.350018 0.000000 4.868640 2.823028 2.982363 3.834356 1.109705 2.165823 2.169070 3.516011 2.107676 2.788722 3.375951 3.881846 0.000000 4.973032 3.304546 4.542809 2.794567 2.221092 1.101175 3.143713 2.187872 3.353871 2.175253 3.305706 2.977836 2.413158 0.000000 2.912389 4.571189 3.852070 5.649620 2.192193 3.283656 1.105517 3.869196 3.410612 4.523016 2.135648 3.280667 2.298462 3.448561 0.000000 3.015832 3.985191 2.590087 5.632885 2.177966 3.476717 1.107906 3.769168 2.603093 4.406317 2.153369 3.250028 2.764666 4.128938 1.767041 0.000000 4.689510 2.966146 3.873232 3.291287 3.001841 2.207113 3.518383 1.110026 3.072990 2.575429 3.060159 2.154029 4.010755 3.078953 4.499368 3.959567 0.000000 4.894104 3.951788 5.213876 3.264420 3.526016 2.185177 4.032125 1.104327 4.181847 2.902771 3.347943 2.164110 4.297598 2.393056 4.725107 4.831084 1.768904 0.000000 2.893180 5.306841 5.530567 5.482547 4.039356 3.526212 3.539425 2.248245 4.857801 4.732361 2.127318 1.095069 4.959304 3.825765 4.168463 4.151355 2.736306 2.483612 0.000000 C8H7ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,8,7,11,6,5,10,9,1,4,3,2/CRV:1.3,4.3,7.3,8.3,10.1,11.1/rA:19ClOO1O1CCCCC3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s3s5;s2s4s6;s1s7;s8s11;s5;s6;s7;s7;s8;s8;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.6069822 0.5038219 0.4145490 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= 4095 NPrTT= 20775 LenC2= 3824 LenP2D= 13513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.80D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -993.734497834479 -993.467240033242 0.267257801237 -993.895465149347 -0.428225116104 -993.962438689215 -0.066973539869 -994.010958019510 -0.048519330294 -994.029789058682 -0.018831039172 -994.031297386259 -0.001508327577 -994.031373080614 -0.000075694354 -994.031387719717 -0.000014639103 -994.031453617452 -0.000065897735 -994.031451611022 0.000002006430 -994.031453957117 -0.000002346095 -994.031453934176 0.000000022941 -994.031453984695 -0.000000050519 -994.031453992196 -0.000000007501 -994.031453992429 -0.000000000233 -994.031453992465 -0.000000000036 -994.031453992482 -0.000000000017 -994.031453992 18 9.903159419431e+02 -3.878203362639e+03 1.125061014797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014628. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 1.54D+02 5.22D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 4.21D+01 1.68D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 2.41D-01 9.25D-02. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 4.31D-04 2.92D-03. 45 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 1.32D-07 3.48D-05. 9 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 9.36D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 1.69D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.649 15.276 100.126 1.708 2.782 65.346 202.611 53.014 204.722 6.069 0.254 115.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.800S 2017-06-14T03:43:42.000+02:00 -100.71506 -18.84560 -18.80626 -18.80622 -10.06709 -10.06706 -9.98546 -9.97327 -9.97070 -9.94970 -9.94779 -9.93827 -9.19403 -7.01968 -7.00618 -7.00580 -1.05621 -1.01438 -0.97297 -0.82784 -0.79165 -0.73480 -0.71490 -0.64425 -0.61907 -0.58429 -0.53811 -0.50808 -0.47455 -0.45845 -0.45178 -0.43980 -0.42352 -0.41411 -0.40773 -0.39666 -0.39072 -0.38421 -0.36328 -0.35815 -0.34363 -0.32813 -0.30908 -0.30486 -0.28102 -0.27559 -0.25665 -0.23618 -0.10243 -0.07631 -0.05054 -0.03265 0.03081 0.05576 0.06918 0.08219 0.09311 0.09960 0.11210 0.11839 0.13665 0.13852 0.14560 0.14825 0.17644 0.19232 0.21593 0.22309 0.23409 0.23754 0.25795 0.26789 0.27456 0.29225 0.29348 0.30612 0.32214 0.33549 0.35113 0.36268 0.36533 0.37451 0.39427 0.40373 0.42053 0.42542 0.44493 0.46780 0.47454 0.48527 0.50467 0.51422 0.51520 0.55531 0.59887 0.62416 0.66848 0.67164 0.68216 0.70361 0.72317 0.74558 0.76307 0.78740 0.79197 0.82753 0.83986 0.85582 0.87876 0.88610 0.94141 0.96678 0.97851 1.00897 1.02085 1.07990 1.11302 1.11713 1.15094 1.20351 1.23418 1.32026 1.46903 1.61233 1.64673 1.69744 5.86830 5.89424 5.89848 8.76304 22.29604 22.38520 22.42947 22.53221 22.57491 22.59807 22.63195 22.68411 41.46351 41.49055 41.51177 217.65866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H -0.048815 -0.192589 -0.146202 -0.143621 -0.240628 -0.293016 -0.454404 -0.452258 0.173841 0.177277 -0.073479 -0.181717 0.295683 0.297775 0.249367 0.282290 0.248379 0.250046 0.252072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O C C C C C C C C -0.048815 -0.192589 -0.146202 -0.143621 0.055055 0.004759 0.077252 0.046166 0.173841 0.177277 -0.073479 0.070355 0.00000 8.97659727e-01 -7.83980434e-01 8.93373137e-01 1.21649144e+02 1.52755041e+01 1.00125864e+02 1.70849005e+00 2.78154234e+00 6.53455610e+01 -7.7090 -0.0023 -0.0021 -0.0009 3.0285 9.9102 44.3781 73.5932 138.1224 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 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 44.3006 73.5894 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