Gaussian 09 GINC-KIMIK2034 CBGUSER 000224479 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.0993999999999 0 1 AuxInfo=1/0/N:16,15,9,10,14,8,12,11,13,7,4,5,1,3,6,2/CRV:1.3,2.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:29OOO1OO1O1NCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s4s5s10;s2s6s7;s2;s14;s15;s8;s9;s9;s10;s10;s7;s1;s14;s14;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14365.inp" -scrdir="/scratch/" chk=000224479.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224479 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 16 16 11 23 13 14 11 12 26 12 13 8 13 22 9 11 17 10 18 19 12 20 21 15 24 25 16 27 28 29 1.3658 0.9985 1.3832 1.4653 1.2072 1.3769 0.9952 1.2074 1.2119 1.4715 1.3939 1.0192 1.5382 1.5361 1.1368 1.5291 1.1124 1.116 1.499 1.113 1.1206 1.4958 1.1081 1.1086 1.33 1.0929 1.0819 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 11 13 12 8 8 13 7 7 7 9 9 11 8 8 8 10 10 18 9 9 9 12 12 20 1 1 3 4 4 5 2 2 6 2 2 2 15 15 24 14 14 16 15 15 28 1 2 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 23 14 26 13 22 22 9 11 17 11 17 17 10 18 19 18 19 19 12 20 21 20 21 21 3 8 8 5 10 10 6 7 7 15 24 25 24 25 25 16 27 27 28 29 29 113.2511 116.1145 112.8118 120.0694 118.8619 121.0126 112.5634 107.7339 109.1601 109.6336 108.8201 108.8652 114.1028 108.7001 108.9816 109.7425 109.9379 104.9688 110.8609 111.3187 111.4549 110.0216 108.4389 104.5346 121.3928 109.2242 129.3773 119.9639 109.4877 130.5462 125.0576 107.8136 127.1271 108.678 101.112 109.6655 113.1023 112.9485 110.6377 122.8855 114.4714 122.6424 122.9623 124.1996 112.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 14 14 13 13 13 26 26 13 13 13 22 22 22 8 8 22 22 7 7 7 11 11 11 17 17 17 7 7 9 9 17 17 8 8 8 18 18 18 19 19 19 9 9 20 20 21 21 2 2 24 24 25 25 14 14 27 27 1 1 2 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 11 11 13 13 14 14 14 12 12 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 3 8 6 7 15 24 25 5 10 9 11 17 9 11 17 2 6 2 6 10 18 19 10 18 19 10 18 19 1 3 1 3 1 3 12 20 21 12 20 21 12 20 21 4 5 4 5 4 5 16 27 16 27 16 27 28 29 28 29 -0.2721 -179.477 5.2858 -175.1624 94.3966 -146.3614 -29.5131 0.9965 -178.508 -118.4743 120.536 2.4695 64.2215 -56.7682 -174.8348 -177.3484 2.1914 -0.1031 179.4367 -58.1642 64.6633 178.5417 61.7324 -175.4401 -61.5617 -179.3023 -56.4748 57.4036 -129.3242 51.5539 107.8696 -71.2523 -11.0678 169.8103 -161.7497 75.4285 -40.856 75.9923 -46.8295 -163.114 -38.9753 -161.797 81.9185 -158.5645 22.0004 -34.9948 145.5701 78.7746 -100.6605 177.6545 -2.0483 66.2231 -113.4797 -60.4138 119.8833 -179.8138 0.4506 -0.135 -179.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6494 LenP2D= 21078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.05D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00131 0.00250 0.00293 0.00333 0.00456 0.00615 0.01034 0.01720 0.01780 0.01983 0.02009 0.02244 0.03063 0.03188 0.03626 0.03779 0.04191 0.04408 0.04812 0.05071 0.05126 0.05438 0.06286 0.06478 0.07098 0.07244 0.08281 0.09533 0.11883 0.12184 0.13123 0.13875 0.14526 0.15648 0.15962 0.15987 0.16042 0.16219 0.17410 0.18270 0.20966 0.21681 0.21933 0.22131 0.22567 0.24145 0.24875 0.25095 0.25377 0.25606 0.25856 0.28174 0.28959 0.29630 0.30356 0.31095 0.31588 0.32051 0.32306 0.32431 0.32653 0.32770 0.32884 0.34014 0.34493 0.35806 0.36072 0.36789 0.38022 0.44485 0.44688 0.48052 0.48568 0.49507 0.49879 0.52317 0.60008 0.83896 1.00235 1.01259 RFO step: Lambda=-1.58390724D-08. 1 2 0.00080410 0.00000025 0.00000017 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.62878 1.88119 2.66142 2.83392 2.36591 2.65450 1.88192 2.36160 2.37995 2.76897 2.59995 1.93495 2.94796 2.88296 2.09327 2.90646 2.08463 2.08543 2.86399 2.09228 2.09286 2.85150 2.08402 2.08486 2.56270 2.07683 2.07107 2.07208 1.91722 2.00801 1.90420 2.10793 2.07091 2.09610 1.97971 1.87318 1.91293 1.94638 1.86147 1.88851 1.96944 1.87209 1.89342 1.92320 1.92954 1.87271 1.95750 1.93229 1.95952 1.88361 1.87897 1.84675 2.14567 1.94336 2.19405 2.12805 1.93368 2.22146 2.18359 1.90913 2.19035 1.92755 1.79953 1.90000 1.95544 1.94605 1.92940 2.15517 2.02650 2.10151 2.12196 2.11883 2.04235 -0.00746 -3.13440 0.13283 -3.02367 1.57665 -2.61454 -0.56537 -0.00812 3.13339 -1.30432 2.82095 0.77387 1.97467 -0.18325 -2.23032 -3.07068 0.05593 -0.06846 3.05815 -1.03087 1.09038 3.10811 1.08648 -3.07546 -1.05772 -3.13835 -1.01711 1.00062 -3.01722 0.13951 1.08778 -2.03867 -0.95424 2.20249 3.08121 0.97616 -1.08353 0.98915 -1.11591 3.10760 -1.07804 3.10009 1.04041 3.09567 -0.04601 -1.05451 2.08699 0.93159 -2.21008 -2.06042 1.08153 2.22740 -0.91384 0.05446 -3.08677 -3.12798 0.02469 0.01324 -3.11727 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00004 -0.00003 0.00001 0.00003 0.00003 0.00004 0.00001 -0.00001 0.00006 -0.00008 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00002 -0.00004 -0.00004 0.00010 -0.00006 0.00005 0.00003 -0.00007 -0.00006 0.00012 0.00000 -0.00009 -0.00002 0.00007 0.00002 0.00002 -0.00003 0.00004 -0.00007 0.00001 0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00007 0.00023 -0.00023 -0.00016 0.00003 0.00006 0.00006 0.00000 0.00006 -0.00043 -0.00034 -0.00053 -0.00056 -0.00047 -0.00065 -0.00009 -0.00001 0.00003 0.00011 0.00011 0.00014 0.00010 0.00008 0.00011 0.00007 0.00015 0.00018 0.00014 0.00011 0.00028 0.00020 0.00037 0.00024 0.00041 -0.00023 -0.00025 -0.00030 -0.00017 -0.00018 -0.00023 -0.00025 -0.00026 -0.00031 0.00030 0.00036 0.00032 0.00039 0.00040 0.00046 0.00049 0.00048 0.00050 0.00048 0.00044 0.00043 0.00005 -0.00007 0.00007 -0.00005 0.00001 -0.00001 -0.00008 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00007 -0.00003 0.00003 -0.00002 0.00001 0.00011 -0.00004 -0.00007 -0.00003 0.00002 0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00007 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00003 0.00007 0.00004 0.00008 0.00005 -0.00007 -0.00027 -0.00027 -0.00022 -0.00044 -0.00044 -0.00039 -0.00013 -0.00015 0.00005 0.00002 -0.00034 -0.00030 -0.00027 -0.00034 -0.00030 -0.00027 -0.00033 -0.00029 -0.00027 0.00042 0.00042 0.00034 0.00033 0.00032 0.00032 -0.00014 -0.00013 -0.00013 -0.00022 -0.00020 -0.00020 -0.00020 -0.00018 -0.00018 -0.00018 -0.00031 -0.00019 -0.00032 -0.00021 -0.00034 0.00010 0.00020 0.00012 0.00022 0.00010 0.00020 0.00010 0.00011 0.00000 0.00001 0.00001 0.00000 -0.00013 0.00011 0.00006 -0.00004 0.00000 0.00004 0.00007 0.00006 0.00000 -0.00001 0.00010 -0.00011 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00005 -0.00005 -0.00001 -0.00006 0.00010 0.00005 0.00001 -0.00004 -0.00011 -0.00004 0.00013 0.00000 -0.00003 -0.00004 0.00007 -0.00002 0.00002 -0.00003 0.00004 -0.00005 -0.00001 0.00000 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00007 -0.00010 -0.00007 0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00008 0.00024 -0.00018 -0.00013 0.00010 0.00010 0.00013 0.00005 -0.00001 -0.00070 -0.00061 -0.00074 -0.00100 -0.00091 -0.00104 -0.00021 -0.00016 0.00008 0.00013 -0.00023 -0.00016 -0.00017 -0.00026 -0.00019 -0.00020 -0.00018 -0.00012 -0.00013 0.00053 0.00070 0.00054 0.00070 0.00056 0.00073 -0.00038 -0.00038 -0.00043 -0.00039 -0.00038 -0.00043 -0.00044 -0.00044 -0.00049 0.00011 0.00005 0.00014 0.00007 0.00019 0.00012 0.00059 0.00068 0.00062 0.00070 0.00054 0.00062 0.00015 0.00004 0.00007 -0.00004 2.62879 1.88119 2.66129 2.83403 2.36597 2.65446 1.88193 2.36164 2.38002 2.76903 2.59996 1.93495 2.94805 2.88285 2.09323 2.90644 2.08462 2.08545 2.86399 2.09227 2.09286 2.85145 2.08402 2.08485 2.56270 2.07683 2.07107 2.07208 1.91712 2.00805 1.90415 2.10792 2.07086 2.09621 1.97976 1.87319 1.91289 1.94628 1.86144 1.88864 1.96944 1.87205 1.89339 1.92327 1.92952 1.87273 1.95747 1.93233 1.95947 1.88360 1.87897 1.84680 2.14566 1.94339 2.19403 2.12804 1.93370 2.22144 2.18363 1.90920 2.19025 1.92748 1.79954 1.89999 1.95546 1.94607 1.92943 2.15513 2.02651 2.10154 2.12194 2.11879 2.04240 -0.00738 -3.13416 0.13266 -3.02379 1.57675 -2.61445 -0.56524 -0.00807 3.13338 -1.30502 2.82034 0.77313 1.97367 -0.18415 -2.23137 -3.07090 0.05577 -0.06838 3.05828 -1.03109 1.09022 3.10794 1.08623 -3.07565 -1.05793 -3.13854 -1.01723 1.00049 -3.01669 0.14021 1.08831 -2.03797 -0.95368 2.20322 3.08083 0.97578 -1.08395 0.98876 -1.11629 3.10716 -1.07848 3.09965 1.03992 3.09578 -0.04597 -1.05438 2.08706 0.93178 -2.20996 -2.05982 1.08221 2.22802 -0.91313 0.05500 -3.08615 -3.12783 0.02473 0.01331 -3.11732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.002749 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.019012e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 16 16 11 23 13 14 11 12 26 12 13 8 13 22 9 11 17 10 18 19 12 20 21 15 24 25 16 27 28 29 1.3911 0.9955 1.4084 1.4996 1.252 1.4047 0.9959 1.2497 1.2594 1.4653 1.3758 1.0239 1.56 1.5256 1.1077 1.538 1.1031 1.1036 1.5156 1.1072 1.1075 1.5089 1.1028 1.1033 1.3561 1.099 1.096 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 11 13 12 8 8 13 7 7 7 9 9 11 8 8 8 10 10 18 9 9 9 12 12 20 1 1 3 4 4 5 2 2 6 2 2 2 15 15 24 14 14 16 15 15 28 1 2 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 23 14 26 13 22 22 9 11 17 11 17 17 10 18 19 18 19 19 12 20 21 20 21 21 3 8 8 5 10 10 6 7 7 15 24 25 24 25 25 16 27 27 28 29 29 109.8486 115.0503 109.1026 120.7757 118.6546 120.0979 113.4292 107.3255 109.6031 111.5195 106.6546 108.2036 112.8403 107.2627 108.4852 110.1911 110.5544 107.2986 112.1565 110.7122 112.2724 107.9231 107.6569 105.8111 122.938 111.3463 125.7097 121.9283 110.7914 127.2803 125.1107 109.3852 125.4981 110.4406 103.1057 108.8622 112.0383 111.5003 110.5464 123.4823 116.11 120.4077 121.5791 121.3998 117.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 14 14 13 13 13 26 26 13 13 13 22 22 22 8 8 22 22 7 7 7 11 11 11 17 17 17 7 7 9 9 17 17 8 8 8 18 18 18 19 19 19 9 9 20 20 21 21 2 2 24 24 25 25 14 14 27 1 1 2 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 11 11 13 13 14 14 14 12 12 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 3 8 6 7 15 24 25 5 10 9 11 17 9 11 17 2 6 2 6 10 18 19 10 18 19 10 18 19 1 3 1 3 1 3 12 20 21 12 20 21 12 20 21 4 5 4 5 4 5 16 27 16 27 16 27 28 29 28 -0.4275 -179.5881 7.6108 -173.2432 90.3352 -149.8024 -32.3933 -0.4653 179.5301 -74.7321 161.6285 44.3397 113.1401 -10.4992 -127.788 -175.9372 3.2046 -3.9226 175.2192 -59.0643 62.4741 178.0816 62.251 -176.2106 -60.6031 -179.8145 -58.276 57.3315 -172.8741 7.9935 62.325 -116.8074 -54.6741 126.1935 176.5405 55.9296 -62.0814 56.6742 -63.9367 178.0523 -61.767 177.622 59.611 177.3687 -2.6363 -60.4192 119.5758 53.3764 -126.6285 -118.0531 61.9672 127.6207 -52.359 3.1206 -176.8591 -179.2203 1.4145 0.7586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.0993999999999 AuxInfo=1/0/N:16,15,9,10,14,8,12,11,13,7,4,5,1,3,6,2/CRV:1.3,2.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:29OOO1OO1O1NCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s4s5s10;s2s6s7;s2;s14;s15;s8;s9;s9;s10;s10;s7;s1;s14;s14;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.319449 0.000000 2.245038 4.857072 0.000000 6.321287 6.925712 5.044879 0.000000 5.378916 7.270178 4.888878 2.239272 0.000000 4.316177 2.303786 4.858617 7.213086 6.833596 0.000000 3.441291 2.244026 2.961734 5.253056 5.256748 2.334644 0.000000 2.367789 3.637363 2.483853 4.916860 4.354318 2.879347 1.471462 0.000000 3.342440 4.597972 3.169568 3.666551 2.907293 3.964686 2.503664 1.538227 0.000000 4.177442 4.997627 3.121953 2.349417 2.461284 5.021215 3.038410 2.574015 1.529143 0.000000 1.365779 4.482018 1.207152 5.252671 4.707607 3.973483 2.429334 1.536073 2.512668 3.050368 0.000000 5.180184 6.416645 4.273194 1.376875 1.207431 6.316668 4.497555 3.861506 2.493527 1.498975 4.245904 0.000000 4.208692 1.383182 4.171361 6.457924 6.404375 1.211858 1.393862 2.482613 3.567181 4.310038 3.513796 5.708987 0.000000 6.465366 1.465311 6.247658 8.234826 8.541372 2.745444 3.605093 4.886496 5.844712 6.361538 5.791559 7.732972 2.417558 0.000000 7.423095 2.405952 7.153631 8.232823 8.636021 3.458955 4.295253 5.527198 6.161726 6.619980 6.666061 7.839573 3.215464 1.495850 0.000000 8.627698 3.673381 8.462391 9.429735 9.823701 4.486244 5.598350 6.781422 7.394125 7.893389 7.942116 9.061297 4.448439 2.483309 1.329985 0.000000 2.373953 3.896704 3.336188 5.820906 4.944772 2.423016 2.134393 1.136828 2.187870 3.536656 2.186590 4.662097 2.546890 4.906355 5.554163 6.706835 0.000000 4.206229 4.530487 4.200622 3.940754 3.211826 3.776209 2.789321 2.168133 1.112400 2.173683 3.472104 2.880187 3.522008 5.611479 5.684741 6.834421 2.476008 0.000000 3.203882 5.588726 3.482002 3.947900 2.539022 4.648490 3.450741 2.174489 1.116021 2.178912 2.756135 2.597779 4.447743 6.794570 7.142524 8.341579 2.488324 1.767557 0.000000 4.902528 4.473421 3.651612 2.455005 3.258820 4.914654 2.898733 2.979521 2.194185 1.112970 3.658784 2.151280 4.053292 5.801240 5.924149 7.181654 3.962857 2.453515 3.098133 0.000000 3.819557 5.154252 2.297206 2.761595 3.048514 5.349183 3.161304 2.726627 2.201701 1.120581 2.617322 2.136632 4.544548 6.594858 7.056247 8.369984 3.798385 3.103531 2.694660 1.766464 0.000000 3.946224 2.383703 2.827612 4.869294 5.279088 3.226305 1.019152 2.156763 2.869269 2.861797 2.723439 4.346219 2.108397 3.845699 4.498252 5.827627 3.052595 3.257371 3.881336 2.500989 2.804672 0.000000 0.998451 6.049396 2.391416 6.796804 5.892413 5.198807 4.243965 3.277145 4.168204 4.798248 1.984666 5.717882 5.041369 7.203868 8.245725 9.455373 3.369938 5.107988 3.956282 5.559637 4.252049 4.609540 0.000000 6.980980 2.000251 6.559805 8.769688 9.252510 3.668907 4.209616 5.571163 6.595274 6.954937 6.271035 8.366023 3.194871 1.108140 2.183197 2.899247 5.700497 6.475894 7.571006 6.346255 7.051165 4.249307 7.618042 0.000000 6.277633 2.114144 6.436133 8.804069 8.849581 2.367405 3.875530 4.945801 6.034766 6.778306 5.829290 8.151514 2.522823 1.108640 2.181709 2.861381 4.723108 5.802740 6.869617 6.369427 7.013507 4.344582 7.018694 1.822927 0.000000 7.069371 7.892558 5.883758 0.995239 2.369347 8.100978 6.206187 5.779240 4.442397 3.248168 6.085947 1.987170 7.396493 9.180175 9.117554 10.283563 6.623261 4.655498 4.551016 3.427020 3.645216 5.857384 7.508014 9.735928 9.740277 0.000000 7.215600 2.449989 6.803190 7.303343 7.789732 3.517147 3.921737 5.110641 5.505307 5.851611 6.343683 6.979153 3.104373 2.187769 1.092880 2.128680 5.259842 4.953686 6.517198 5.087703 6.385110 4.050481 8.071593 2.918339 2.951594 8.158222 0.000000 9.404336 4.526109 9.206911 9.657945 10.103148 5.263078 6.297192 7.429127 7.861883 8.313283 8.679563 9.364424 5.235120 3.484206 2.122517 1.081880 7.366495 7.189700 8.802244 7.549246 8.887523 6.501100 10.267912 3.913133 3.885801 10.454976 2.508147 0.000000 9.043361 4.169750 8.988622 10.363426 10.699221 4.882169 6.209359 7.388357 8.151125 8.717473 8.457670 9.946274 4.961082 2.773499 2.133869 1.080936 7.234003 7.650528 9.069350 8.053209 9.124061 6.476004 9.829234 2.959721 2.886688 11.240207 3.110885 1.801848 0.000000 0.6933326 0.2309769 0.1907454 -18.75480 -14.03629 -10.05161 -10.05118 -10.04270 -9.97245 -9.95970 -9.92453 -9.92042 -9.91261 -9.89606 -1.05473 -1.04081 -1.03247 -0.96795 -0.95254 -0.95140 -0.86729 -0.75452 -0.72908 -0.69699 -0.64362 -0.62291 -0.57582 -0.55952 -0.53322 -0.52457 -0.50632 -0.47347 -0.46718 -0.44802 -0.43903 -0.42845 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1.25163 1.29460 1.36736 1.37232 1.43645 1.53917 1.61102 1.64140 1.68909 1.70880 1.71566 22.34405 22.38447 22.38506 22.41445 22.55123 22.55566 22.61838 22.65747 22.69531 31.47323 41.43660 41.44921 41.51300 41.52578 41.52876 41.53247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82294 -18.80867 -18.80148 -18.78529 -18.77228 -18.75480 -14.03629 -10.05161 -10.05118 -10.04270 -9.97245 -9.95970 -9.92453 -9.92042 -9.91261 -9.89606 -1.05473 -1.04081 -1.03247 -0.96795 -0.95254 -0.95140 -0.86729 -0.75452 -0.72908 -0.69699 -0.64362 -0.62291 -0.57582 -0.55952 -0.53322 -0.52457 -0.50632 -0.47347 -0.46718 -0.44802 -0.43903 -0.42845 -0.42433 -0.42005 -0.41875 -0.40676 -0.39256 -0.38727 -0.38113 -0.37993 -0.35875 -0.35015 -0.33873 -0.33050 -0.32151 -0.31944 -0.31544 -0.29556 -0.28380 -0.25901 -0.25815 -0.24392 -0.24196 -0.23590 -0.22815 -0.05967 -0.04593 -0.03366 -0.00260 0.02586 0.03553 0.04519 0.06218 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5.861450 6.723451 6.507442 3.244696 1.508949 0.000000 8.461845 3.532979 7.698265 7.122325 6.705884 3.718846 5.069832 6.061303 6.006316 6.158150 7.389431 6.534429 3.907712 2.524642 1.356122 0.000000 2.619966 3.972998 3.190076 5.871937 4.952604 2.698822 2.112619 1.107710 2.156641 3.502406 2.147163 4.686862 2.679174 5.063861 5.860087 6.281013 0.000000 3.931673 4.241404 4.440299 4.081391 2.786697 2.672843 2.776502 2.161444 1.103139 2.180294 3.477837 2.765361 2.960290 5.044979 5.201528 5.236280 2.433416 0.000000 2.645317 5.467336 3.915247 4.087913 2.888862 4.091099 3.453736 2.177862 1.103560 2.185232 2.783861 2.810879 4.170480 6.514015 6.816570 6.975535 2.446159 1.777285 0.000000 4.314714 4.053028 3.722974 2.648407 3.156213 3.958210 2.713794 2.810378 2.189965 1.107185 3.423258 2.134377 3.390543 5.122652 4.992541 5.402868 3.807671 2.557356 3.106038 0.000000 3.254335 5.364421 3.168120 2.589933 3.187263 5.053811 3.461242 2.882378 2.209815 1.107495 2.798488 2.131124 4.526712 6.604850 6.672518 7.102321 3.867616 3.116411 2.558674 1.766523 0.000000 3.861753 2.399135 2.290377 5.498760 5.689652 3.242543 1.023932 2.152762 3.241245 3.410150 2.483147 4.860484 2.086695 3.892403 4.582856 5.512038 2.909381 3.660328 4.135898 2.913469 3.560034 0.000000 0.995482 6.570998 2.412564 6.177121 6.020951 6.084866 4.369318 3.282571 3.865792 4.317923 1.966344 5.446238 5.616009 7.972662 8.682827 9.302073 3.544546 4.875471 3.532742 4.946273 3.699782 4.387716 0.000000 7.857995 2.053084 6.555434 8.376296 8.251025 3.740374 4.303019 5.652653 6.415952 6.750707 6.607261 7.751103 3.264093 1.102817 2.177603 3.296911 5.794182 6.043079 7.417202 5.942550 7.372465 4.347743 8.521929 0.000000 7.264716 2.129766 6.484971 7.880808 7.279491 2.396308 3.888350 4.949582 5.526912 6.153895 6.190302 7.023046 2.546326 1.103262 2.171268 2.664146 4.865708 4.930052 6.432424 5.544106 6.943223 4.355193 8.069657 1.813127 0.000000 6.501815 7.417303 6.650023 0.995871 2.394528 6.891577 6.184292 5.826483 4.496430 3.272012 6.226775 1.969911 6.710256 8.196919 7.619387 7.556809 6.642258 4.673669 4.699208 3.554339 3.514413 6.443127 6.986339 9.108615 8.534089 0.000000 8.207398 2.824368 6.900817 6.921640 7.148993 4.270469 4.629783 5.921462 6.132641 5.963179 6.941484 6.602354 3.783353 2.223604 1.099010 2.134389 6.400208 5.698949 7.219549 4.974263 6.675727 4.664251 8.894647 2.564675 3.129856 7.519083 0.000000 9.149751 4.435752 8.385924 7.096593 6.806390 4.636389 5.844636 6.787706 6.542035 6.499865 8.093048 6.665013 4.798568 3.526618 2.144022 1.095961 7.096410 5.764112 7.499814 5.719108 7.455876 6.246067 9.981718 4.215848 3.757625 7.419607 2.486386 0.000000 8.413351 3.820625 7.902915 7.479085 6.718881 3.400479 5.192522 6.024684 5.960950 6.359481 7.448326 6.715310 3.926661 2.778783 2.142622 1.096497 6.058658 5.076144 6.836262 5.755968 7.356346 5.792554 9.306960 3.620591 2.457027 7.884914 3.117148 1.869560 0.000000 0.5353680 0.3077031 0.2230385 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6635 LenP2D= 21660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -855.396057849303 -855.275139412085 0.120918437218 -855.678919393519 -0.403779981434 -855.685188657551 -0.006269264032 -855.807936996066 -0.122748338515 -855.817862085361 -0.009925089296 -855.818569610579 -0.000707525218 -855.818692744746 -0.000123134166 -855.818704815752 -0.000012071007 -855.818627830441 0.000076985311 -855.818627864274 -0.000000033833 -855.818628118279 -0.000000254005 -855.818628230348 -0.000000112068 -855.818628256346 -0.000000025999 -855.818628257552 -0.000000001206 -855.818628257663 -0.000000000111 -855.818628257696 -0.000000000033 -855.818628257667 0.000000000029 -855.818628258 18 8.528262592887e+02 -4.198643984401e+03 1.393852178041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54176521e-01 6.15089552e-02 6.20915407e-01 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003084615 -0.017437663 -0.026128159 -0.001514171 -0.000837764 0.013617967 -0.018277253 -0.005247801 0.069188986 0.002016715 0.012621828 0.028613566 -0.036361618 -0.002134029 -0.059892591 0.013893124 -0.007702324 -0.062627985 0.000881704 0.000392768 -0.014972914 0.007403710 -0.003441796 -0.007478150 -0.004181232 0.003909381 -0.014379655 0.008676770 -0.008576160 0.007177496 0.019748963 0.011284588 -0.054965841 0.026649245 0.002190252 0.043703772 -0.030591071 0.005635342 0.055753113 0.000080750 -0.012659395 0.008473168 -0.011391577 -0.004925221 0.001644327 0.019056080 0.014862245 -0.004567316 -0.003813984 0.002428669 0.021586290 -0.000007131 -0.003796106 0.002028471 0.002911640 -0.000231544 0.004813685 -0.006000864 0.000619067 -0.003142234 -0.000946493 0.005839624 -0.005248561 0.004026944 -0.000857082 0.001594023 0.000870630 0.003866953 0.002413925 0.005388128 0.001955254 -0.005157930 0.000431539 0.001392858 0.002190532 0.000331177 -0.002678362 -0.003772775 -0.000699849 0.004082545 0.000372892 -0.001651150 0.010666337 0.000173063 0.006153889 -0.011222466 -0.001011164 0.069188986 0.018413479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.843236753705 -855.843282415875 -0.000045662170 -855.843282515268 -0.000000099393 -855.843282615029 -0.000000099761 -855.843282809180 -0.000000194151 -855.843282820820 -0.000000011640 -855.843282821053 -0.000000000233 -855.843282821080 -0.000000000027 -855.843282821136 -0.000000000057 -855.843282821 9 8.520304663686e+02 -4.219651445704e+03 1.404964235413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85937 0.95496 0.88660 1.05669 1.18765 1.20360 0.27577 0.41415 0.42859 1.13240 0.85931 0.95031 0.89140 0.99406 1.24049 1.17941 0.19900 0.45341 0.39468 1.13255 0.85914 0.97735 0.85482 1.23330 1.09399 1.04619 0.43533 0.35765 0.24370 1.13238 0.85936 0.95495 0.89097 1.22033 1.07784 1.14374 0.46397 0.29371 0.38000 1.13255 0.85915 0.97876 0.85234 1.06123 1.20058 1.11118 0.38445 0.36344 0.28247 1.13251 0.85920 0.97188 0.85601 1.27230 1.07614 1.03653 0.43968 0.38061 0.26418 1.15908 0.83124 0.81806 0.71303 0.95342 1.15991 1.02168 0.13619 0.41461 0.21455 1.17432 0.81409 0.73139 0.61466 0.80341 0.89398 0.91298 0.03881 0.06409 0.10582 1.17427 0.81422 0.72432 0.63948 0.93403 0.84764 0.88543 0.19345 0.07924 0.09873 1.17421 0.81420 0.72510 0.64481 0.92827 0.85822 0.91255 0.19147 0.10336 0.13136 1.17467 0.81387 0.80809 0.26025 0.80601 0.80167 0.81703 0.12751 0.16365 0.10228 1.17472 0.81396 0.81189 0.23612 0.73256 0.88319 0.79598 0.17435 0.13474 0.06037 1.17451 0.81435 0.80092 0.13707 0.83442 0.80094 0.83530 0.07485 0.13284 0.09882 1.17443 0.81414 0.74977 0.65742 0.72619 0.88566 0.97604 0.09119 0.11418 0.17144 1.17449 0.81420 0.76382 0.43455 0.75100 0.89382 0.93137 0.24648 -0.05106 0.08290 1.17449 0.81428 0.76143 0.58048 0.72076 0.93557 0.93890 0.26598 0.15369 0.18453 0.50538 0.18887 0.50734 0.20942 0.50975 0.24053 0.50332 0.22487 0.50673 0.23534 0.47839 0.16185 0.47040 0.13851 0.51345 0.26402 0.50791 0.25170 0.47290 0.14848 0.51382 0.25764 0.51260 0.26872 0.51069 0.25794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N C C C C C C C C C H H H H H H H H H H H H H -0.399732 -0.294467 -0.234016 -0.417245 -0.226159 -0.289048 -0.421765 -0.153552 -0.390819 -0.483557 0.124968 0.182125 0.295982 -0.360447 -0.041575 -0.530126 0.305754 0.283244 0.249715 0.271814 0.257924 0.359760 0.391094 0.222533 0.240388 0.378619 0.228539 0.218674 0.231376 0.00000 -3.65756242e-01 -2.80105163e-01 6.74697527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9297 -0.7120 1.7149 2.0766 -79.3042 -87.4347 -101.7418 6.7145 0.5360 10.0240 10.1894 2.0589 -12.2482 6.7145 0.5360 10.0240 -49.9869 29.2509 -4.2330 -38.9477 -14.7506 14.9079 2.5802 7.3601 7.4987 -21.0716 -3529.1786 -1704.6764 -493.9303 -48.8408 -65.9568 -54.7851 90.2560 5.3530 -67.5415 -729.5389 -734.7451 -425.6321 33.7284 -63.1092 -26.1177 0 -855.8432828 7.005E-9 1.688E-5 7.5755544,1.5307184,-9.1062729,4.9920438,0.3984881,7.4525768 C01 [X(C9H13N1O6)] -0.3657562 -0.2801052 0.6746975 @ -0.000006789 0.000003191 -0.000005296 -0.000054697 0.000005385 -0.000035454 0.000003376 -0.000009379 0.000029259 0.000010245 -0.000001451 -0.000000409 0.000003803 0.000010782 -0.000010124 -0.000003520 0.000016309 -0.000044533 0.000023634 -0.000005994 -0.000002462 -0.000019736 -0.000012737 -0.000001656 -0.000008294 0.000019652 0.000005622 0.000008069 0.000000684 -0.000000373 0.000004529 0.000017370 -0.000031089 -0.000012395 -0.000008946 0.000022096 0.000040641 -0.000031662 0.000086543 0.000035644 0.000022979 -0.000008665 -0.000012912 -0.000012765 -0.000012734 -0.000005008 -0.000004210 -0.000001602 -0.000004131 0.000006288 0.000003525 -0.000004198 -0.000002786 0.000001110 -0.000005880 -0.000003800 0.000001707 0.000000675 0.000000355 0.000004107 -0.000002378 0.000003281 -0.000000937 -0.000009898 0.000003249 0.000001168 0.000002633 0.000003961 0.000007381 0.000001201 -0.000004452 -0.000001118 -0.000001295 -0.000002418 -0.000001071 0.000004152 -0.000000524 0.000001404 0.000004341 -0.000005968 -0.000000113 0.000008364 -0.000003273 -0.000002260 -0.000000176 -0.000003120 -0.000004025 218.0993999999999 AuxInfo=1/0/N:16,15,9,10,14,8,12,11,13,7,4,5,1,3,6,2/CRV:1.3,2.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:29OOO1OO1O1NCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s4s5s10;s2s6s7;s2;s14;s15;s8;s9;s9;s10;s10;s7;s1;s14;s14;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000224479 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.0993999999999 0 1 AuxInfo=1/0/N:16,15,9,10,14,8,12,11,13,7,4,5,1,3,6,2/CRV:1.3,2.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:29OOO1OO1O1NCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s4s5s10;s2s6s7;s2;s14;s15;s8;s9;s9;s10;s10;s7;s1;s14;s14;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18410.inp" -scrdir="/scratch/" chk=000224479-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 000224479 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000118 0.000034 0.059994 0.014445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.485079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.8134960753 186 436 186 61 61 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.0993999999999 AuxInfo=1/0/N:16,15,9,10,14,8,12,11,13,7,4,5,1,3,6,2/CRV:1.3,2.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:29OOO1OO1O1NCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s4s5s10;s2s6s7;s2;s14;s15;s8;s9;s9;s10;s10;s7;s1;s14;s14;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.889039 0.000000 2.323049 4.654297 0.000000 5.700796 6.614162 5.686239 0.000000 5.297339 6.501816 5.998575 2.322008 0.000000 5.182776 2.368529 4.953365 6.223896 5.294767 0.000000 3.650297 2.272160 2.724776 5.299920 5.092811 2.343369 0.000000 2.409896 3.662019 2.474792 4.985293 4.433195 2.867136 1.465275 0.000000 2.969853 4.452127 3.531461 3.771076 2.885337 3.286371 2.529497 1.559991 0.000000 3.655418 4.788315 3.656770 2.404471 2.480554 4.232036 3.059882 2.581044 1.538035 0.000000 1.391092 4.623623 1.251984 5.324446 5.184536 4.308707 2.409541 1.525598 2.550886 3.087091 0.000000 4.806804 5.918957 5.120493 1.404699 1.249706 5.132102 4.441871 3.929089 2.533906 1.515561 4.498329 0.000000 4.820178 1.408362 4.072369 5.923846 5.460906 1.259413 1.375837 2.470430 3.215052 3.865936 3.697189 5.006445 0.000000 7.233034 1.499646 6.143371 7.501081 7.229346 2.791521 3.644459 4.915518 5.511693 5.885963 6.031292 6.804714 2.453765 0.000000 7.920192 2.471119 6.850565 7.036811 6.904593 3.471566 4.334694 5.546903 5.770619 5.861450 6.723452 6.507442 3.244697 1.508949 0.000000 8.461845 3.532980 7.698265 7.122324 6.705884 3.718847 5.069833 6.061304 6.006316 6.158150 7.389432 6.534430 3.907713 2.524642 1.356121 0.000000 2.619965 3.972998 3.190076 5.871937 4.952603 2.698822 2.112619 1.107710 2.156641 3.502407 2.147164 4.686862 2.679173 5.063862 5.860087 6.281014 0.000000 3.931673 4.241404 4.440298 4.081391 2.786697 2.672844 2.776502 2.161443 1.103138 2.180295 3.477838 2.765362 2.960289 5.044979 5.201528 5.236281 2.433416 0.000000 2.645316 5.467336 3.915247 4.087912 2.888861 4.091100 3.453736 2.177862 1.103560 2.185232 2.783862 2.810878 4.170480 6.514016 6.816570 6.975535 2.446159 1.777284 0.000000 4.314713 4.053028 3.722974 2.648406 3.156213 3.958210 2.713794 2.810379 2.189965 1.107185 3.423258 2.134377 3.390543 5.122653 4.992542 5.402868 3.807671 2.557357 3.106038 0.000000 3.254334 5.364421 3.168120 2.589933 3.187263 5.053811 3.461242 2.882378 2.209816 1.107496 2.798488 2.131125 4.526712 6.604851 6.672518 7.102321 3.867616 3.116412 2.558673 1.766524 0.000000 3.861753 2.399136 2.290376 5.498760 5.689652 3.242543 1.023932 2.152762 3.241246 3.410150 2.483147 4.860485 2.086696 3.892404 4.582857 5.512039 2.909382 3.660328 4.135898 2.913470 3.560034 0.000000 0.995482 6.570997 2.412564 6.177121 6.020951 6.084866 4.369317 3.282571 3.865792 4.317924 1.966343 5.446238 5.616008 7.972662 8.682827 9.302073 3.544546 4.875470 3.532742 4.946273 3.699782 4.387716 0.000000 7.857995 2.053083 6.555433 8.376295 8.251025 3.740373 4.303019 5.652653 6.415952 6.750707 6.607262 7.751102 3.264093 1.102816 2.177603 3.296910 5.794182 6.043078 7.417201 5.942549 7.372465 4.347744 8.521928 0.000000 7.264716 2.129766 6.484971 7.880807 7.279491 2.396308 3.888351 4.949582 5.526913 6.153895 6.190303 7.023046 2.546327 1.103261 2.171268 2.664145 4.865708 4.930052 6.432425 5.544106 6.943223 4.355194 8.069657 1.813127 0.000000 6.501814 7.417303 6.650023 0.995871 2.394528 6.891577 6.184292 5.826483 4.496430 3.272011 6.226775 1.969910 6.710255 8.196919 7.619386 7.556809 6.642258 4.673669 4.699207 3.554339 3.514413 6.443127 6.986339 9.108614 8.534088 0.000000 8.207398 2.824368 6.900817 6.921640 7.148994 4.270468 4.629783 5.921462 6.132641 5.963179 6.941485 6.602355 3.783353 2.223604 1.099010 2.134388 6.400208 5.698949 7.219549 4.974264 6.675727 4.664251 8.894648 2.564674 3.129855 7.519083 0.000000 9.149750 4.435752 8.385924 7.096592 6.806390 4.636389 5.844637 6.787706 6.542035 6.499865 8.093048 6.665013 4.798568 3.526618 2.144022 1.095961 7.096410 5.764112 7.499814 5.719108 7.455876 6.246068 9.981717 4.215847 3.757625 7.419607 2.486386 0.000000 8.413350 3.820625 7.902915 7.479084 6.718881 3.400479 5.192523 6.024683 5.960950 6.359481 7.448326 6.715310 3.926661 2.778782 2.142621 1.096497 6.058658 5.076144 6.836263 5.755967 7.356346 5.792554 9.306959 3.620591 2.457027 7.884914 3.117148 1.869560 0.000000 C9H13NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.0993999999999 AuxInfo=1/0/N:16,15,9,10,14,8,12,11,13,7,4,5,1,3,6,2/CRV:1.3,2.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:29OOO1OO1O1NCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s8;s4s5s10;s2s6s7;s2;s14;s15;s8;s9;s9;s10;s10;s7;s1;s14;s14;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5353681 0.3077031 0.2230385 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= 7503 NPrTT= 38601 LenC2= 6635 LenP2D= 21660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -855.414912915906 -855.179986442127 0.234926473779 -855.670154905476 -0.490168463349 -855.720360938990 -0.050206033514 -855.829945092752 -0.109584153762 -855.841255865265 -0.011310772513 -855.842944977048 -0.001689111783 -855.843105586832 -0.000160609784 -855.843131518206 -0.000025931374 -855.843277935996 -0.000146417791 -855.843277236263 0.000000699733 -855.843278364337 -0.000001128074 -855.843278383142 -0.000000018805 -855.843278436181 -0.000000053039 -855.843278441191 -0.000000005010 -855.843278441389 -0.000000000198 -855.843278441398 -0.000000000009 -855.843278441437 -0.000000000040 -855.843278441 18 8.520305101549e+02 -4.219651409700e+03 1.404964125029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510296. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.47D-15 1.11D-09 XBig12= 1.67D+02 5.35D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.47D-15 1.11D-09 XBig12= 7.61D+01 2.42D+00. 87 vectors produced by pass 2 Test12= 8.47D-15 1.11D-09 XBig12= 2.06D-01 4.79D-02. 87 vectors produced by pass 3 Test12= 8.47D-15 1.11D-09 XBig12= 1.30D-04 9.53D-04. 63 vectors produced by pass 4 Test12= 8.47D-15 1.11D-09 XBig12= 1.18D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 8.47D-15 1.11D-09 XBig12= 9.75D-13 9.00D-08. 1 vectors produced by pass 6 Test12= 8.47D-15 1.11D-09 XBig12= 2.56D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.234 -10.046 122.196 0.545 10.721 112.138 177.635 -14.509 187.249 2.558 49.393 255.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.600S Sat Dec 2 09:49:20 2017 -18.83763 -18.81480 -18.79971 -18.79522 -18.77310 -18.74806 -14.03638 -10.06412 -10.04730 -10.04454 -9.97894 -9.95760 -9.92637 -9.91592 -9.91478 -9.90557 -1.04585 -1.02136 -1.00602 -0.96601 -0.94168 -0.92652 -0.86650 -0.75035 -0.72153 -0.69806 -0.63743 -0.61951 -0.58241 -0.55679 -0.52481 -0.51709 -0.49770 -0.47066 -0.46066 -0.45020 -0.43652 -0.43147 -0.42310 -0.41479 -0.41203 -0.40229 -0.39629 -0.38476 -0.37049 -0.36864 -0.36130 -0.35230 -0.33525 -0.33138 -0.32195 -0.32078 -0.30250 -0.30184 -0.28132 -0.26196 -0.25187 -0.24363 -0.23939 -0.23043 -0.22883 -0.07798 -0.05576 -0.04503 -0.01052 0.01417 0.03406 0.05808 0.07690 0.08702 0.09935 0.11161 0.11569 0.12031 0.12080 0.12929 0.13876 0.14350 0.14887 0.15738 0.16269 0.17069 0.17411 0.18605 0.19247 0.20852 0.21222 0.21855 0.23158 0.24249 0.25520 0.26714 0.27528 0.28404 0.28537 0.29538 0.29772 0.30681 0.31199 0.32742 0.33669 0.34209 0.35967 0.36688 0.37085 0.37874 0.38251 0.40261 0.40920 0.41974 0.42217 0.43310 0.45104 0.46401 0.47276 0.48934 0.50177 0.52923 0.53310 0.55638 0.56423 0.58368 0.60222 0.61142 0.62313 0.63028 0.64221 0.65928 0.69156 0.71425 0.73327 0.74147 0.76205 0.78290 0.78805 0.80407 0.81204 0.81679 0.83074 0.84527 0.86013 0.86552 0.88557 0.90128 0.91586 0.93653 0.94965 0.97113 1.00884 1.02384 1.04448 1.05951 1.07556 1.08574 1.11212 1.14988 1.16823 1.18078 1.20299 1.22011 1.31380 1.35606 1.40216 1.45869 1.56138 1.60727 1.66738 1.67653 1.69109 1.72092 22.33483 22.36988 22.39357 22.41526 22.55501 22.56111 22.60981 22.65320 22.66874 31.48442 41.43919 41.45020 41.50397 41.51117 41.52219 41.54249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N C C C C C C C C C H H H H H H H H H H H H H -0.399725 -0.294529 -0.234018 -0.417256 -0.226167 -0.289080 -0.421837 -0.153308 -0.390963 -0.483471 0.124897 0.182132 0.296015 -0.360214 -0.041665 -0.530121 0.305710 0.283262 0.249727 0.271785 0.257913 0.359756 0.391098 0.222505 0.240360 0.378629 0.228501 0.218655 0.231408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O N C C C C C C C C C -0.008626 -0.294529 -0.234018 -0.038628 -0.226167 -0.289080 -0.062081 0.152402 0.142027 0.046227 0.124897 0.182132 0.296015 0.102651 0.186836 -0.080057 0.00000 3.76090555e-01 -1.91289763e-01 -6.99655973e-01 1.29233769e+02 -1.00459771e+01 1.22196365e+02 5.45016688e-01 1.07212886e+01 1.12138269e+02 -3.9975 -0.0008 -0.0008 -0.0004 5.6726 8.4616 17.5776 20.7311 35.8742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5368 20.4691 35.7330 46.2479 53.9420 68.7669 81.1392 96.0787 100.1065 108.2811 159.4768 199.8233 230.3329 266.1781 313.7480 319.6213 365.1843 413.5960 425.5638 456.9089 505.8979 547.2088 559.0351 583.5570 615.1978 637.9156 639.5253 657.6096 665.1690 702.1252 729.7693 776.5285 824.9095 882.4261 897.3464 908.2640 934.5813 961.1061 970.2020 993.4456 1003.2467 1030.0949 1058.8751 1067.4907 1096.0786 1145.8290 1162.4060 1185.6668 1205.6529 1224.5543 1249.1169 1252.5684 1274.6728 1285.6016 1291.7007 1335.4060 1338.9908 1358.4366 1384.9203 1426.4439 1441.5990 1458.7995 1470.6864 1478.6379 1645.7682 1658.2610 1661.8629 1669.8500 2994.1566 3004.4527 3030.4183 3035.5749 3044.0831 3092.5199 3099.4749 3100.1380 3119.6791 3205.0286 3513.8122 3518.9496 3526.8625 11.7579 5.6088 4.4882 5.0336 9.6790 4.3270 7.7629 3.1327 3.1658 3.1937 5.7152 4.5890 4.9230 4.4233 4.2182 4.6394 2.7660 2.4238 4.3998 3.5443 1.8200 3.4696 2.5220 4.7564 1.2089 1.5781 1.3449 4.0891 2.0251 7.8383 4.7055 1.6262 3.5394 4.2648 3.3553 2.6284 1.9515 2.0229 1.3672 3.6136 1.1803 2.6105 2.7346 2.2561 2.4962 2.5587 2.0515 1.3572 2.0726 1.3739 1.5030 1.1752 1.5011 1.2447 1.1850 1.3390 1.4616 1.8994 1.7609 1.1581 1.0951 1.1388 1.1035 1.9948 9.8122 5.6708 6.4710 8.2905 1.0610 1.0819 1.0573 1.0616 1.0981 1.0665 1.0971 1.1038 1.0986 1.1151 1.0640 1.0644 1.0775 0.0021 0.0014 0.0034 0.0063 0.0166 0.0121 0.0301 0.0170 0.0187 0.0221 0.0856 0.1080 0.1539 0.1846 0.2446 0.2792 0.2173 0.2443 0.4695 0.4360 0.2744 0.6121 0.4644 0.9543 0.2696 0.3784 0.3241 1.0419 0.5279 2.2767 1.4765 0.5778 1.4190 1.9566 1.5918 1.2775 1.0043 1.1009 0.7582 2.1012 0.6999 1.6320 1.8065 1.5147 1.7669 1.9793 1.6332 1.1241 1.7750 1.2138 1.3817 1.0864 1.4370 1.2120 1.1649 1.4069 1.5439 2.0652 1.9899 1.3884 1.3409 1.4279 1.4063 2.5696 15.6586 9.1876 10.5297 13.6203 5.6042 5.7542 5.7205 5.7637 5.9952 6.0094 6.2095 6.2505 6.2996 6.7490 7.7399 7.7654 7.8966 0.9360 0.1278 0.4543 1.0952 0.1038 0.7615 5.0568 2.2129 1.3785 1.1076 5.0873 0.8431 1.5164 13.8036 8.7404 7.1593 8.9099 2.2679 23.2215 8.2313 36.5677 47.2583 94.1449 28.2533 9.6241 147.0780 120.2267 15.7607 11.1719 66.6904 8.9203 29.2906 7.2485 4.6316 22.0896 34.4553 55.5438 16.5285 96.7862 346.1599 22.5543 119.5487 132.4542 77.9678 33.9025 87.6653 5.6355 39.8287 89.6478 19.7055 2.7621 10.8013 12.2052 0.1884 3.7958 35.5791 63.4233 126.5306 51.8414 10.4772 32.0473 17.3024 24.0209 395.8267 334.9406 23.8676 39.8269 237.9217 9.6750 14.5538 38.9349 7.7056 4.4964 3.8681 7.0389 8.6242 13.7062 20.9724 22.8646 49.1087 79.5867 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.05 0.04 -0.02 -0.03 -0.01 0.00 0.03 0.03 -0.31 0.13 -0.03 0.68 -0.21 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