Gaussian 09 GINC-KIMIK2022 CBGUSER 000110722 EM64L-G09RevD.01 9-Aug-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 146.07979999999998 0 1 AuxInfo=1/0/N:10,8,7,5,6,9,11,4,2,3,1/CRV:6.3,7.3,9.1,10.1/rA:22OO1O1NCCCCC3CC3HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s2s6;s7;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16407.inp" -scrdir="/scratch/" chk=000110722.chk nprocshared=4 mem=7GB #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 000110722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 9 11 9 11 6 11 19 6 7 8 12 9 13 10 14 15 16 17 18 20 21 22 1.3665 1.3593 1.2219 1.2218 1.4296 1.368 1.0152 1.5305 1.5386 1.5293 1.0981 1.5077 1.0939 1.522 1.0964 1.0972 1.0952 1.0954 1.0943 1.0949 1.0945 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 11 6 6 6 7 7 8 4 4 4 5 5 9 5 5 5 10 10 14 5 5 5 16 16 17 1 1 2 7 7 7 20 20 21 1 1 3 1 4 4 4 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 10 10 10 11 11 11 11 11 19 19 7 8 12 8 12 12 5 9 13 9 13 13 10 14 15 14 15 15 16 17 18 17 18 18 2 6 6 20 21 22 21 22 22 3 4 4 109.2632 113.4268 123.6266 122.8776 109.844 109.746 108.4532 112.3965 108.3841 107.9121 112.4357 99.0391 108.7692 112.0447 113.6601 109.9155 113.587 110.6635 108.9884 108.341 108.3048 106.7046 112.1898 110.426 112.5263 107.0732 108.3918 105.8961 124.384 110.1838 125.432 109.9816 111.0833 111.6095 107.9881 107.4306 108.6079 124.5186 108.0862 127.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 11 11 11 19 19 19 6 6 19 19 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 4 4 5 5 13 13 5 5 5 14 14 14 15 15 15 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 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 7 7 7 7 7 7 7 7 7 9 9 11 11 6 6 6 6 6 6 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 6 3 4 5 9 13 5 9 13 1 3 1 3 4 9 13 4 9 13 4 9 13 10 14 15 10 14 15 10 14 15 16 17 18 16 17 18 16 17 18 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 179.7844 -0.0459 179.649 -0.145 -118.7792 -0.2989 114.4316 64.1688 -177.3508 -62.6204 0.298 -179.4884 177.3752 -2.4113 -71.1846 178.2928 52.9375 52.8654 -57.6572 176.9876 170.528 60.0054 -65.3499 -177.3678 60.5164 -56.5262 60.1387 -61.9771 -179.0197 -59.0377 178.8466 61.804 -68.1947 172.4482 54.3573 54.3541 -65.003 176.9062 173.8061 54.4489 -63.6419 0.2022 -179.6259 118.9754 -60.8527 -113.6364 66.5355 173.2819 53.7862 -67.5833 -63.3236 177.1806 55.8112 52.0569 -67.4388 171.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3742 LenP2D= 13415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00345 0.00367 0.00444 0.01072 0.01325 0.01882 0.02188 0.03341 0.03593 0.03705 0.04657 0.04806 0.04953 0.05137 0.05406 0.05519 0.05581 0.05597 0.05624 0.07295 0.08511 0.12303 0.14086 0.15061 0.15957 0.16000 0.16001 0.16012 0.16034 0.16158 0.17292 0.17664 0.18344 0.20435 0.20954 0.23216 0.26097 0.27920 0.29127 0.29768 0.30347 0.30666 0.31262 0.33238 0.34009 0.34030 0.34094 0.34240 0.34260 0.34312 0.34348 0.34382 0.34556 0.34917 0.42768 0.45271 0.49856 0.93004 0.94190 RFO step: Lambda=-7.75915925D-07. 1 2 0.00082090 0.00000074 0.00000188 0.00000175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.69620 2.78059 2.33206 2.33324 2.77579 2.60657 1.92383 2.95117 2.93605 2.91853 2.09718 2.90847 2.09601 2.91803 2.09865 2.09735 2.08936 2.08416 2.08803 2.08773 2.08990 2.08662 1.90375 2.00182 2.17016 2.11120 1.91577 1.95265 1.83131 1.97257 1.88783 1.89709 2.01595 1.76786 1.93623 1.95871 1.89183 1.88813 1.98515 1.91125 1.90124 1.90314 1.89631 1.86278 1.94313 1.92918 1.94820 1.88302 1.88791 1.86950 2.14942 1.89466 2.23896 1.93331 1.93560 1.95298 1.88083 1.87536 1.88288 2.14019 1.85627 2.28671 -3.14034 0.01811 3.13486 -0.00193 -2.09456 0.02618 2.02721 1.04441 -3.11804 -1.11701 -0.01648 3.13047 3.12764 -0.00860 -1.21969 3.04898 0.96481 0.98474 -1.02978 -3.11394 3.03863 1.02411 -1.06005 -2.93570 1.21345 -0.81781 1.15439 -0.97964 -3.01091 -0.94687 -3.08090 1.17102 -1.10403 3.08657 1.00768 1.06910 -1.02349 -3.10238 -3.11812 1.07248 -1.00641 -0.02575 3.13381 2.13452 -0.98910 -2.06234 1.09722 3.07258 0.98496 -1.11839 -1.07210 3.12346 1.02011 0.95194 -1.13568 3.04416 -0.00033 0.00028 0.00017 0.00001 0.00011 0.00000 0.00003 -0.00005 -0.00001 -0.00003 0.00005 0.00017 0.00002 0.00000 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00005 0.00004 0.00001 0.00003 0.00003 -0.00004 -0.00005 0.00001 0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00004 0.00002 -0.00007 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00003 -0.00002 0.00009 -0.00006 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00009 0.00001 0.00008 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00128 0.00014 0.00019 -0.00010 0.00027 -0.00007 -0.00004 0.00000 -0.00007 0.00012 -0.00014 -0.00001 -0.00012 -0.00001 -0.00007 0.00001 -0.00004 0.00009 -0.00003 0.00002 -0.00006 0.00000 0.00037 -0.00010 -0.00028 0.00038 0.00006 -0.00008 0.00048 -0.00012 -0.00005 -0.00025 -0.00039 -0.00012 -0.00016 -0.00002 0.00052 0.00015 0.00004 0.00012 0.00001 -0.00009 -0.00013 0.00004 0.00023 0.00001 0.00005 -0.00030 0.00018 -0.00019 0.00042 0.00011 -0.00050 -0.00008 0.00005 0.00011 0.00001 -0.00013 0.00002 0.00002 -0.00026 0.00024 -0.00012 -0.00029 0.00020 0.00033 0.00038 0.00007 0.00011 -0.00073 -0.00104 -0.00099 -0.00025 -0.00011 0.00082 0.00096 0.00044 0.00088 0.00036 0.00026 0.00070 0.00018 0.00021 0.00065 0.00013 0.00011 0.00011 -0.00001 0.00026 0.00026 0.00014 0.00068 0.00068 0.00056 0.00064 0.00086 0.00107 0.00056 0.00078 0.00098 0.00025 0.00047 0.00067 0.00014 -0.00006 -0.00041 -0.00061 0.00032 0.00012 0.00111 0.00110 0.00096 0.00123 0.00123 0.00108 0.00116 0.00116 0.00101 -0.00089 0.00125 0.00026 -0.00007 0.00032 -0.00014 0.00009 -0.00025 0.00011 -0.00012 0.00021 0.00054 0.00006 0.00005 0.00012 0.00007 0.00009 -0.00001 0.00007 0.00004 0.00009 0.00009 -0.00021 -0.00006 0.00013 -0.00007 0.00019 0.00022 -0.00084 0.00009 0.00011 0.00015 0.00038 -0.00012 -0.00006 0.00026 -0.00055 0.00012 -0.00016 -0.00021 0.00019 0.00004 0.00017 -0.00001 -0.00022 -0.00018 -0.00017 0.00031 -0.00003 0.00033 0.00001 0.00035 -0.00035 0.00011 -0.00010 -0.00011 0.00004 0.00016 -0.00009 -0.00060 0.00004 0.00058 0.00096 0.00039 0.00148 -0.00039 -0.00046 -0.00001 0.00004 -0.00218 -0.00174 -0.00169 0.00024 -0.00184 0.00190 -0.00018 0.00017 -0.00013 -0.00008 0.00059 0.00030 0.00035 0.00039 0.00009 0.00014 -0.00027 -0.00004 -0.00002 -0.00077 -0.00054 -0.00053 -0.00109 -0.00087 -0.00085 -0.00029 -0.00042 -0.00060 0.00021 0.00008 -0.00010 0.00051 0.00039 0.00020 -0.00024 -0.00085 0.00028 -0.00033 -0.00016 -0.00077 0.00105 0.00100 0.00125 0.00070 0.00064 0.00090 0.00080 0.00074 0.00100 -0.00217 0.00139 0.00045 -0.00017 0.00059 -0.00021 0.00006 -0.00025 0.00004 0.00000 0.00007 0.00054 -0.00006 0.00005 0.00006 0.00008 0.00005 0.00007 0.00004 0.00006 0.00003 0.00009 0.00016 -0.00016 -0.00016 0.00031 0.00025 0.00014 -0.00035 -0.00003 0.00006 -0.00009 -0.00001 -0.00024 -0.00022 0.00024 -0.00003 0.00027 -0.00012 -0.00009 0.00020 -0.00005 0.00004 0.00003 0.00001 -0.00017 -0.00012 0.00001 0.00015 0.00014 0.00042 0.00045 -0.00086 0.00003 -0.00005 0.00000 0.00006 0.00003 -0.00006 -0.00059 -0.00022 0.00082 0.00084 0.00010 0.00168 -0.00006 -0.00008 0.00005 0.00015 -0.00291 -0.00278 -0.00268 0.00000 -0.00195 0.00272 0.00078 0.00061 0.00075 0.00028 0.00086 0.00099 0.00053 0.00060 0.00074 0.00028 -0.00015 0.00006 -0.00004 -0.00050 -0.00029 -0.00039 -0.00041 -0.00019 -0.00029 0.00035 0.00044 0.00046 0.00077 0.00086 0.00088 0.00076 0.00085 0.00087 -0.00010 -0.00090 -0.00013 -0.00094 0.00016 -0.00065 0.00216 0.00210 0.00222 0.00192 0.00187 0.00198 0.00195 0.00190 0.00201 2.69403 2.78198 2.33250 2.33307 2.77639 2.60635 1.92389 2.95092 2.93608 2.91853 2.09725 2.90901 2.09595 2.91808 2.09871 2.09743 2.08941 2.08424 2.08807 2.08779 2.08993 2.08672 1.90391 2.00166 2.17000 2.11151 1.91602 1.95279 1.83096 1.97253 1.88789 1.89699 2.01594 1.76763 1.93600 1.95896 1.89180 1.88840 1.98503 1.91116 1.90144 1.90308 1.89635 1.86282 1.94314 1.92901 1.94808 1.88304 1.88805 1.86963 2.14984 1.89511 2.23810 1.93334 1.93555 1.95298 1.88088 1.87539 1.88282 2.13960 1.85605 2.28753 -3.13950 0.01821 3.13654 -0.00199 -2.09464 0.02623 2.02736 1.04150 -3.12082 -1.11969 -0.01648 3.12852 3.13036 -0.00782 -1.21909 3.04972 0.96509 0.98560 -1.02878 -3.11341 3.03923 1.02485 -1.05978 -2.93585 1.21352 -0.81785 1.15388 -0.97993 -3.01129 -0.94728 -3.08109 1.17073 -1.10367 3.08701 1.00814 1.06987 -1.02263 -3.10150 -3.11735 1.07333 -1.00554 -0.02585 3.13291 2.13439 -0.99003 -2.06218 1.09658 3.07474 0.98706 -1.11618 -1.07018 3.12532 1.02209 0.95390 -1.13379 3.04617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000054 0.003195 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188530e-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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 9 11 9 11 6 11 19 6 7 8 12 9 13 10 14 15 16 17 18 20 21 22 1.4268 1.4714 1.2341 1.2347 1.4689 1.3793 1.018 1.5617 1.5537 1.5444 1.1098 1.5391 1.1092 1.5442 1.1106 1.1099 1.1056 1.1029 1.1049 1.1048 1.1059 1.1042 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 6 11 6 6 6 7 7 8 4 4 4 5 5 9 5 5 5 10 10 14 5 5 5 16 16 17 1 1 2 7 7 7 20 20 21 1 1 3 1 4 4 4 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 10 10 10 11 11 11 11 11 19 19 7 8 12 8 12 12 5 9 13 9 13 13 10 14 15 14 15 15 16 17 18 17 18 18 2 6 6 20 21 22 21 22 22 3 4 4 109.0768 114.6958 124.3412 120.9628 109.7655 111.8786 104.9266 113.0198 108.1647 108.695 115.5056 101.2912 110.9376 112.2261 108.3936 108.182 113.7409 109.5065 108.933 109.0416 108.6505 106.7297 111.3331 110.5341 111.6235 107.8893 108.169 107.1144 123.1526 108.5559 128.2832 110.7705 110.9018 111.8976 107.7634 107.4503 107.881 122.6239 106.3563 131.019 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 9 9 11 11 11 19 19 19 6 6 19 19 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 4 4 5 5 13 13 5 5 5 14 14 14 15 15 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 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 7 7 7 7 7 7 7 7 9 9 11 11 6 6 6 6 6 6 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 6 3 4 5 9 13 5 9 13 1 3 1 3 4 9 13 4 9 13 4 9 13 10 14 15 10 14 15 10 14 15 16 17 18 16 17 18 16 17 18 1 2 1 2 1 2 20 21 22 20 21 22 20 21 -179.9283 1.0374 179.6144 -0.1108 -120.0095 1.4997 116.1503 59.8402 -178.6506 -63.9999 -0.9441 179.3626 179.2006 -0.4927 -69.8833 174.6934 55.2798 56.4214 -59.0019 -178.4155 174.1004 58.6772 -60.7365 -168.2032 69.5258 -46.857 66.1415 -56.1295 -172.5122 -54.2518 -176.5228 67.0945 -63.2561 176.8474 57.7357 61.2549 -58.6416 -177.7533 -178.6549 61.4486 -57.6631 -1.4756 179.5543 122.2991 -56.671 -118.1636 62.8664 176.0458 56.4338 -64.0791 -61.427 178.9609 58.4481 54.5422 -65.0698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85924 0.95944 0.85328 1.19449 1.04693 1.23228 0.30976 0.11755 0.42819 1.13252 0.85912 0.98155 0.83970 1.26288 1.06855 1.05135 0.42151 0.18693 0.35498 1.13249 0.85920 0.97804 0.82566 1.16276 1.14832 1.08649 0.32591 0.30191 0.37031 1.15903 0.83127 0.81907 0.68981 1.00348 0.98956 1.17012 0.18955 0.16491 0.40302 1.17431 0.81412 0.72857 0.54477 0.84664 0.92494 0.86126 0.01106 0.14839 -0.04889 1.17426 0.81402 0.74035 0.57014 0.90869 0.78103 0.95925 0.04974 -0.00410 0.25448 1.17426 0.81421 0.72496 0.60578 0.87121 0.90087 0.90471 0.06377 0.16550 0.16480 1.17418 0.81431 0.72140 0.71951 0.93419 0.92960 0.87412 0.23882 0.22448 0.13649 1.17450 0.81386 0.80407 0.24898 0.82735 0.89586 0.76658 0.12888 0.05018 0.14567 1.17420 0.81434 0.72484 0.68595 0.87956 0.92945 0.91988 0.14546 0.22999 0.21117 1.17436 0.81435 0.79895 0.08847 0.87848 0.83376 0.82420 0.12715 0.12040 0.14265 0.51606 0.23749 0.51585 0.18583 0.52067 0.28330 0.51942 0.26725 0.51267 0.26342 0.51434 0.24361 0.51581 0.23777 0.48684 0.16671 0.51451 0.26094 0.51442 0.26568 0.51602 0.25423 5.7067 1.4677 -2.0006 6.2228 -75.3870 -75.4914 -61.9825 3.8156 2.5090 -1.7441 -4.4334 -4.5378 8.9712 3.8156 2.5090 -1.7441 6.9260 13.4658 -6.8555 12.6938 -18.8157 -9.4508 -11.4376 -2.8111 -6.4744 0.8673 -1723.6068 -600.1960 -251.5423 39.1243 6.5929 -4.3289 -8.8926 -5.5047 3.8746 -407.3638 -310.7109 -127.1807 -5.8883 3.1875 -2.0776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,8,7,5,6,9,11,4,2,3,1/CRV:6.3,7.3,9.1,10.1/rA:22OO1O1NCCCCC3CC3HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s2s6;s7;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341876 0.000000 2.376657 4.655189 0.000000 2.282710 3.538159 2.379606 0.000000 3.561664 3.141164 4.691266 2.563602 0.000000 2.408754 2.499047 3.604727 1.468887 1.561691 0.000000 4.808459 4.571272 5.431848 3.155684 1.553689 2.548312 0.000000 3.657447 3.609571 4.605526 3.062866 1.544420 2.573260 2.583769 0.000000 1.426766 1.234072 3.532935 2.326313 2.574115 1.539095 3.929550 3.061985 0.000000 6.118048 5.569399 6.832588 4.639388 2.594254 3.941285 1.544155 3.180825 5.147655 0.000000 1.471426 3.541811 1.234700 1.379335 3.565044 2.398582 4.436119 3.669769 2.360733 5.854607 0.000000 3.995724 2.850086 5.524632 3.447655 1.109782 2.136198 2.172702 2.171545 2.737680 2.779471 4.334018 0.000000 3.123693 2.852886 4.273791 2.133607 2.182261 1.109159 2.726174 3.516188 2.159723 4.109749 3.122336 2.446101 0.000000 4.881658 5.153859 5.000115 2.917074 2.190797 2.862681 1.110556 2.801940 4.299666 2.176401 4.190780 3.092974 3.179551 0.000000 5.062713 4.706281 5.720138 3.354917 2.182834 2.667380 1.109870 3.524304 4.106826 2.170798 4.700202 2.541437 2.375434 1.781784 0.000000 3.689216 4.277638 4.033674 2.790006 2.202289 2.865550 2.865829 1.105642 3.476271 3.601849 3.316075 3.103433 3.867749 2.634189 3.830089 0.000000 4.729233 4.411877 5.655475 4.097223 2.190100 3.531607 2.831982 1.102892 4.050536 2.847333 4.761705 2.522755 4.350677 3.132555 3.864934 1.785488 0.000000 3.212914 3.054625 4.522503 3.370096 2.205408 2.825751 3.547483 1.104938 2.710585 4.162363 3.601116 2.515695 3.827698 3.831371 4.368083 1.790311 1.776090 0.000000 3.254381 4.508785 2.714092 1.018049 2.979515 2.209349 3.069716 3.486850 3.319365 4.539053 2.093775 3.971041 2.639634 2.522004 3.227813 3.010318 4.401168 4.024417 0.000000 6.983575 6.535158 7.484299 5.282115 3.547111 4.726929 2.194288 4.189191 6.054510 1.104779 6.572725 3.779757 4.748014 2.532551 2.482069 4.450369 3.862937 5.213917 4.998828 0.000000 6.370406 5.403611 7.419473 5.176152 2.835586 4.200380 2.196818 3.542143 5.224309 1.105926 6.343519 2.565567 4.252702 3.103715 2.553064 4.224125 3.136788 4.341650 5.241419 1.785812 0.000000 6.295274 5.879708 6.921686 4.939486 2.909037 4.377821 2.208042 2.918654 5.448814 1.104194 6.024150 3.190521 4.783701 2.529936 3.104878 3.250035 2.285771 3.902940 4.853358 1.780848 1.786675 0.000000 1.7861493 0.7101980 0.5873705 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 3916 NPrTT= 19965 LenC2= 3723 LenP2D= 13265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -552.727940199654 -552.488781628572 0.239158571082 -552.959660431121 -0.470878802549 -553.067353572433 -0.107693141312 -553.084164410373 -0.016810837940 -553.089793863716 -0.005629453344 -553.090015604004 -0.000221740288 -553.090044557635 -0.000028953631 -553.090048910564 -0.000004352929 -553.090061220908 -0.000012310344 -553.090060993138 0.000000227770 -553.090061368955 -0.000000375817 -553.090061418312 -0.000000049358 -553.090061430924 -0.000000012612 -553.090061431818 -0.000000000894 -553.090061431889 -0.000000000071 -553.090061431905 -0.000000000015 -553.090061431902 0.000000000003 -553.090061432 18 5.514685595839e+02 -2.599170156665e+03 8.412858653722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24519861e+00 5.77449458e-01 -7.87094818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.034715021 -0.034814284 0.020247979 -0.003182241 -0.025162648 0.004802937 -0.024030141 0.021723659 0.008407421 0.004170657 0.024462871 -0.008811309 0.007117138 -0.000177175 0.002178980 0.002800576 0.002652650 -0.003399102 -0.000345544 -0.003873562 -0.001843806 0.005762793 0.000111358 0.007228185 0.023671407 -0.030324137 -0.012890609 0.003818564 0.002218017 0.000715360 0.010175902 0.051458683 -0.010305081 0.000423601 -0.006796787 -0.002901051 0.006927580 -0.009116840 -0.007199848 -0.004237555 0.007977661 0.000154701 -0.000621234 -0.001933254 -0.007966903 -0.002462859 0.005831647 -0.000030226 0.004531420 -0.000978163 0.002631911 -0.005791549 -0.003882559 0.002301320 -0.003529830 0.002768321 0.001692943 0.005718066 0.002871565 -0.002541955 0.002983103 -0.006548334 0.001232741 0.000815167 0.001531312 0.006295412 0.051458683 0.012728148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -553.106936447628 -553.106944961884 -0.000008514255 -553.106940994427 0.000003967457 -553.106945839779 -0.000004845353 -553.106945997714 -0.000000157935 -553.106946004152 -0.000000006437 -553.106946006121 -0.000000001970 -553.106946006359 -0.000000000238 -553.106946006359 0.000000000000 -553.106946006 9 5.505599991187e+02 -2.564453506368e+03 8.246217609579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 O O O O O O O O O O O O O O O O O O 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 -18.836449 -18.794086 -18.778449 -14.067214 -10.074039 -10.059351 -9.992117 -9.940058 -9.923010 -9.903870 -9.903469 -1.054044 -0.999994 -0.962588 -0.890568 -0.766210 -0.703167 -0.664583 -0.609206 -0.607012 -0.567858 -0.540114 -0.495393 -0.476976 -0.448406 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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 H 1S 2S 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85909 0.96660 0.89553 1.15567 1.01176 1.21836 0.32597 0.19146 0.45478 1.13256 0.85908 0.98436 0.84552 1.26629 1.05902 1.04309 0.42612 0.19245 0.35810 1.13255 0.85913 0.98316 0.83432 1.14059 1.14869 1.08708 0.30749 0.31459 0.37593 1.15909 0.83127 0.81901 0.71050 0.97894 0.98440 1.16981 0.16546 0.18007 0.42153 1.17436 0.81413 0.72647 0.56843 0.83158 0.91704 0.85611 0.00968 0.13502 -0.04021 1.17436 0.81404 0.73612 0.60282 0.89136 0.76154 0.94810 0.04644 0.00446 0.22254 1.17431 0.81424 0.72334 0.62595 0.85988 0.89344 0.89810 0.06047 0.16463 0.16151 1.17421 0.81434 0.72104 0.72073 0.92991 0.92370 0.86434 0.23019 0.22050 0.13559 1.17463 0.81389 0.80272 0.28444 0.81148 0.88042 0.74364 0.12118 0.05159 0.15157 1.17424 0.81436 0.72374 0.69521 0.86711 0.92155 0.91717 0.14366 0.22616 0.22041 1.17453 0.81438 0.79924 0.14269 0.86420 0.80637 0.79466 0.11008 0.11569 0.15119 0.51128 0.26047 0.50890 0.21160 0.51383 0.29325 0.51456 0.28246 0.50864 0.27620 0.51082 0.25840 0.51031 0.24689 0.48572 0.17208 0.51029 0.26601 0.50976 0.27272 0.51168 0.26517 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 O O O N C C C C C C C H H H H H H H H H H H -0.211747 -0.166580 -0.183545 -0.420072 0.007381 -0.201775 -0.375869 -0.734547 0.164436 -0.703608 0.226969 0.228247 0.279505 0.192919 0.202980 0.215156 0.230779 0.242801 0.342201 0.223695 0.217520 0.223153 0.00000 2.38629192e+00 7.50375447e-01 -7.32654771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0653 1.9073 -1.8622 6.6253 -77.0863 -74.7707 -62.2048 3.0577 1.9171 -1.0543 -5.7323 -3.4168 9.1491 3.0577 1.9171 -1.0543 21.1102 16.0451 -3.3662 13.1138 -18.3525 -5.8647 -9.7081 -2.5713 -5.7547 -0.2599 -1848.3032 -620.5200 -263.3711 54.9240 -11.6159 1.9073 4.5876 -20.0143 13.9162 -432.0514 -328.3351 -131.2991 2.4274 -4.9960 -0.3045 0 -553.106946 6.747E-9 1.129E-4 -4.2618558,-2.5402974,6.8021532,2.2733404,1.4253419,-0.7838751 C01 [X(C7H11N1O3)] 2.3862919 0.7503754 -0.7326548 @ 0.000177309 -0.000478188 0.000022882 0.000023204 -0.000181443 -0.000005842 -0.000036310 -0.000044069 0.000065754 -0.000065012 0.000054943 -0.000055218 -0.000032323 0.000101554 0.000015106 0.000203999 -0.000074941 0.000035029 0.000031126 -0.000035718 -0.000028800 0.000056854 0.000007145 0.000023333 -0.000411916 0.000327836 0.000199460 -0.000004256 0.000031790 0.000003726 0.000088176 0.000280152 -0.000201751 -0.000015895 -0.000055114 -0.000030842 0.000034469 -0.000010593 -0.000010182 -0.000026908 0.000022751 0.000001157 -0.000006581 -0.000001156 -0.000033633 -0.000022211 0.000025172 -0.000022696 0.000035382 0.000004104 -0.000021596 -0.000028621 -0.000004276 -0.000002510 0.000007309 0.000031634 0.000024153 0.000004415 0.000013244 -0.000018887 0.000004252 -0.000017624 0.000001443 -0.000016462 0.000002798 0.000039914 146.07979999999998 AuxInfo=1/0/N:10,8,7,5,6,9,11,4,2,3,1/CRV:6.3,7.3,9.1,10.1/rA:22OO1O1NCCCCC3CC3HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s2s6;s7;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000110722 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:10,8,7,5,6,9,11,4,2,3,1/CRV:6.3,7.3,9.1,10.1/rA:22OO1O1NCCCCC3CC3HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s2s6;s7;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3639.inp" -scrdir="/scratch/" chk=000110722-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 000110722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000468 0.000113 0.018710 0.005934 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.057308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 636.1647767036 132 308 132 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,8,7,5,6,9,11,4,2,3,1/CRV:6.3,7.3,9.1,10.1/rA:22OO1O1NCCCCC3CC3HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s2s6;s7;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341875 0.000000 2.376657 4.655188 0.000000 2.282710 3.538160 2.379605 0.000000 3.561664 3.141164 4.691267 2.563603 0.000000 2.408754 2.499046 3.604728 1.468888 1.561691 0.000000 4.808459 4.571273 5.431849 3.155684 1.553689 2.548312 0.000000 3.657447 3.609572 4.605526 3.062866 1.544421 2.573261 2.583769 0.000000 1.426766 1.234072 3.532935 2.326313 2.574116 1.539095 3.929551 3.061986 0.000000 6.118048 5.569400 6.832588 4.639389 2.594254 3.941285 1.544155 3.180825 5.147655 0.000000 1.471426 3.541811 1.234699 1.379335 3.565045 2.398583 4.436119 3.669769 2.360733 5.854607 0.000000 3.995723 2.850086 5.524632 3.447656 1.109781 2.136197 2.172703 2.171546 2.737680 2.779472 4.334018 0.000000 3.123692 2.852885 4.273790 2.133607 2.182261 1.109159 2.726174 3.516188 2.159723 4.109749 3.122336 2.446101 0.000000 4.881659 5.153859 5.000116 2.917075 2.190798 2.862681 1.110556 2.801941 4.299667 2.176401 4.190781 3.092975 3.179552 0.000000 5.062713 4.706281 5.720138 3.354918 2.182834 2.667381 1.109870 3.524305 4.106826 2.170798 4.700202 2.541437 2.375434 1.781784 0.000000 3.689216 4.277638 4.033674 2.790005 2.202289 2.865550 2.865829 1.105642 3.476271 3.601849 3.316075 3.103433 3.867748 2.634189 3.830089 0.000000 4.729233 4.411878 5.655476 4.097224 2.190100 3.531607 2.831982 1.102892 4.050537 2.847333 4.761705 2.522756 4.350677 3.132556 3.864935 1.785488 0.000000 3.212914 3.054626 4.522503 3.370096 2.205408 2.825751 3.547483 1.104938 2.710586 4.162363 3.601116 2.515695 3.827698 3.831372 4.368083 1.790311 1.776090 0.000000 3.254381 4.508785 2.714093 1.018050 2.979515 2.209349 3.069716 3.486851 3.319365 4.539053 2.093775 3.971041 2.639634 2.522004 3.227813 3.010318 4.401168 4.024417 0.000000 6.983575 6.535159 7.484299 5.282116 3.547111 4.726929 2.194288 4.189191 6.054510 1.104779 6.572725 3.779758 4.748015 2.532551 2.482069 4.450369 3.862937 5.213917 4.998828 0.000000 6.370405 5.403611 7.419473 5.176152 2.835585 4.200379 2.196817 3.542143 5.224309 1.105926 6.343519 2.565567 4.252702 3.103715 2.553064 4.224125 3.136788 4.341650 5.241418 1.785812 0.000000 6.295274 5.879709 6.921687 4.939487 2.909037 4.377822 2.208042 2.918654 5.448814 1.104194 6.024150 3.190522 4.783702 2.529936 3.104878 3.250035 2.285771 3.902940 4.853358 1.780848 1.786676 0.000000 C7H11NO3 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 0 146.07979999999998 AuxInfo=1/0/N:10,8,7,5,6,9,11,4,2,3,1/CRV:6.3,7.3,9.1,10.1/rA:22OO1O1NCCCCC3CC3HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s2s6;s7;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7861492 0.7101979 0.5873705 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= 3916 NPrTT= 19965 LenC2= 3723 LenP2D= 13265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -552.756150949967 -552.442055083824 0.314095866142 -552.946382150172 -0.504327066348 -553.070318967537 -0.123936817365 -553.085307369553 -0.014988402016 -553.106012211478 -0.020704841924 -553.106776112024 -0.000763900546 -553.106868163312 -0.000092051288 -553.106888719304 -0.000020555992 -553.106937203615 -0.000048484311 -553.106935474193 0.000001729423 -553.106937567470 -0.000002093277 -553.106937574430 -0.000000006960 -553.106937592208 -0.000000017778 -553.106937597456 -0.000000005248 -553.106937597689 -0.000000000233 -553.106937597703 -0.000000000014 -553.106937597718 -0.000000000015 -553.106937598 18 5.505600448526e+02 -2.564453565172e+03 8.246218060182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713818. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.48D-15 1.45D-09 XBig12= 1.21D+02 5.87D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.48D-15 1.45D-09 XBig12= 5.49D+01 2.31D+00. 66 vectors produced by pass 2 Test12= 5.48D-15 1.45D-09 XBig12= 2.60D-01 1.09D-01. 66 vectors produced by pass 3 Test12= 5.48D-15 1.45D-09 XBig12= 1.01D-04 8.80D-04. 36 vectors produced by pass 4 Test12= 5.48D-15 1.45D-09 XBig12= 1.05D-08 2.11D-05. 5 vectors produced by pass 5 Test12= 5.48D-15 1.45D-09 XBig12= 1.23D-12 1.53D-07. 1 vectors produced by pass 6 Test12= 5.48D-15 1.45D-09 XBig12= 3.03D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.770 -7.220 92.372 6.493 -1.272 67.854 165.926 -27.197 182.972 21.046 -7.000 109.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.100S Wed Aug 9 20:29:47 2017 -18.83645 -18.79408 -18.77845 -14.06719 -10.07403 -10.05935 -9.99211 -9.94006 -9.92301 -9.90387 -9.90347 -1.05404 -0.99999 -0.96259 -0.89056 -0.76621 -0.70317 -0.66458 -0.60920 -0.60701 -0.56785 -0.54011 -0.49539 -0.47697 -0.44841 -0.43177 -0.41349 -0.40760 -0.39441 -0.39301 -0.37940 -0.36265 -0.35546 -0.35131 -0.34016 -0.32298 -0.31066 -0.30831 -0.29016 -0.27117 -0.25537 -0.24811 -0.08306 -0.02966 0.01597 0.05472 0.06499 0.07290 0.08291 0.09102 0.09630 0.10987 0.12204 0.13026 0.13358 0.15290 0.16168 0.16664 0.17790 0.18361 0.18701 0.18771 0.21492 0.21709 0.22832 0.23657 0.26345 0.26719 0.27373 0.29711 0.30628 0.30915 0.31390 0.33107 0.34369 0.36409 0.38116 0.38563 0.40831 0.42663 0.44224 0.44965 0.47913 0.48470 0.48996 0.49762 0.56524 0.57299 0.58530 0.61370 0.67610 0.69138 0.72738 0.75932 0.77201 0.79512 0.79884 0.83224 0.85143 0.85919 0.87829 0.89921 0.94421 0.97901 0.99348 1.02637 1.03404 1.05645 1.06251 1.09357 1.11952 1.12898 1.16529 1.16797 1.22572 1.29356 1.37844 1.41183 1.60821 1.65631 1.69000 22.32266 22.38357 22.49436 22.56707 22.59782 22.63448 22.64339 31.43089 41.47345 41.49779 41.51569 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 O O O N C C C C C C C H H H H H H H H H H H -0.211763 -0.166570 -0.183551 -0.420097 0.007104 -0.201631 -0.375837 -0.734413 0.164398 -0.703533 0.226994 0.228298 0.279486 0.192919 0.202984 0.215137 0.230764 0.242794 0.342192 0.223683 0.217504 0.223138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.211763 -0.166570 -0.183551 -0.077905 0.235402 0.077855 0.020067 -0.045718 0.164398 -0.039208 0.226994 0.00000 -2.36405868e+00 -8.24828358e-01 -7.24790818e-01 1.05770086e+02 -7.21953304e+00 9.23715075e+01 6.49335905e+00 -1.27211000e+00 6.78543286e+01 -7.8910 -6.3132 -0.0004 -0.0003 0.0000 11.2293 56.8899 66.9019 89.8678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.8426 66.8097 89.7344 130.8849 149.7606 199.0165 227.3424 245.1434 279.7719 305.9898 381.3119 402.1420 511.6212 522.8425 574.8370 611.8668 623.9307 685.6522 726.5307 775.0111 809.6178 820.7541 830.9950 920.3899 964.8644 997.2581 1022.6447 1040.2704 1071.9425 1114.4202 1134.4780 1174.1691 1203.4618 1243.5690 1264.5804 1273.9327 1309.7446 1337.2400 1354.5343 1380.1967 1396.1372 1402.9198 1465.3567 1475.2468 1479.4030 1486.4314 1494.1987 1716.2757 1793.6859 2953.5066 2981.1515 2984.2765 2988.1313 2989.0289 3010.9361 3078.1925 3079.6769 3084.5466 3094.9698 3606.6742 3.0527 3.2680 2.4433 4.3385 11.9849 1.0408 1.3918 3.5039 3.0666 2.9188 9.4610 2.1898 4.6280 1.1510 9.9974 4.6192 5.1009 12.1191 4.7293 1.4148 6.0580 3.5765 3.3759 2.2451 1.1997 1.8368 1.8010 3.1106 3.1168 1.8554 2.1645 2.0435 3.7674 1.4668 1.3293 1.2970 1.4330 1.5023 1.4289 1.6232 1.2241 1.2034 1.0670 1.0438 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