Gaussian 09 GINC-KIMIK2031 CBGUSER 000261974 EM64L-G09RevD.01 8-Mar-2018 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 212.11799999999988 0 1 AuxInfo=1/0/N:13,14,15,16,7,8,12,11,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30OOO1O1NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s1;s2;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12738.inp" -scrdir="/scratch/" chk=000261974.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 000261974 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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 R29 R30 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 13 13 13 14 14 14 15 15 15 16 16 16 9 15 10 16 11 12 7 13 17 8 14 18 9 12 10 11 11 12 19 20 21 22 23 24 25 26 27 28 29 30 1.3912 1.4565 1.3912 1.4565 1.2185 1.2185 1.3553 1.4708 1.0259 1.3553 1.4708 1.0259 1.3823 1.5479 1.3823 1.5479 1.4451 1.4451 1.1019 1.1045 1.115 1.1044 1.115 1.1019 1.0902 1.097 1.0939 1.097 1.0939 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 9 10 7 7 13 8 8 14 5 5 9 6 6 10 1 1 7 2 2 8 3 3 8 4 4 7 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 25 25 26 2 2 2 28 28 29 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 13 17 17 14 18 18 9 12 12 10 11 11 7 11 11 8 12 12 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.8987 113.9005 124.6291 118.4187 116.9034 124.6284 118.4182 116.9039 127.667 112.9321 119.3897 127.6671 112.9318 119.3897 119.5212 116.6514 123.6395 119.5196 116.6532 123.6394 116.9264 126.5764 116.4936 116.9265 126.5768 116.4933 110.2286 111.1717 111.0969 109.0592 108.2444 106.9291 111.1732 111.0955 110.2281 106.9288 109.0603 108.2439 110.4123 109.4202 102.0337 111.6298 112.0283 110.9006 109.4192 102.0341 110.4145 110.9024 111.6269 112.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 16 16 10 10 10 13 13 17 17 7 7 7 17 17 17 14 14 18 18 8 8 8 18 18 18 5 5 12 12 5 5 9 9 6 6 11 11 6 6 10 10 1 1 7 7 2 2 8 8 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 15 15 15 10 10 16 16 16 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 7 11 25 26 27 8 12 28 29 30 9 12 9 12 19 20 21 19 20 21 10 11 10 11 22 23 24 22 23 24 1 11 1 11 4 10 4 10 2 12 2 12 3 9 3 9 3 8 3 8 4 7 4 7 -115.7367 69.0636 59.8554 -63.3903 179.0985 -115.7465 69.0526 -63.4069 179.0799 59.836 1.7882 -179.4485 179.1637 -2.0729 -150.7015 88.2395 -30.7156 31.8867 -89.1722 151.8727 1.8074 -179.4354 179.1633 -2.0795 88.2148 -30.7399 -150.7241 -89.1775 151.8677 31.8836 4.4472 179.2931 -174.2457 0.6002 9.3255 -171.3076 -171.798 7.5689 4.4451 179.2923 -174.2412 0.606 9.327 -171.3073 -171.8021 7.5636 -13.7792 166.9251 171.2386 -8.0572 -13.7823 166.9206 171.2343 -8.0627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7107 LenP2D= 23673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.78D-05 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00049 0.00421 0.00561 0.00716 0.00917 0.01178 0.01198 0.01397 0.01629 0.01824 0.01941 0.01973 0.02126 0.02278 0.02461 0.02677 0.04049 0.04313 0.07262 0.07394 0.07436 0.07498 0.09740 0.09971 0.10506 0.10612 0.14352 0.15206 0.15607 0.15678 0.15808 0.15950 0.16003 0.16007 0.16026 0.16035 0.16079 0.16218 0.16265 0.17015 0.20747 0.22144 0.22503 0.24392 0.24625 0.24849 0.24974 0.25406 0.26374 0.27427 0.27730 0.28689 0.31933 0.32575 0.33054 0.33201 0.33264 0.33459 0.33498 0.34041 0.34236 0.34373 0.34397 0.34741 0.35007 0.35582 0.35800 0.37234 0.37539 0.37780 0.41691 0.42911 0.43220 0.43734 0.45947 0.48457 0.52153 0.53288 0.54059 0.58749 0.66583 0.72824 0.95822 RFO step: Lambda=-3.11219199D-08. 1 2 0.00067101 0.00000039 0.00000050 0.00000038 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 R29 R30 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 A46 A47 A48 A49 A50 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 2.67593 2.80014 2.67616 2.80046 2.44074 2.44069 2.57040 2.76980 1.95858 2.57039 2.76995 1.95869 2.65135 2.90783 2.65130 2.90810 2.71860 2.71871 2.08863 2.09415 2.07392 2.09371 2.07379 2.08924 2.09357 2.08172 2.08089 2.08173 2.08089 2.09353 2.03049 2.02968 2.26972 1.93535 2.07812 2.27053 1.93522 2.07738 2.24478 1.92621 2.11193 2.24524 1.92589 2.11179 2.08490 2.10184 2.09060 2.08520 2.10168 2.09064 2.03898 2.16507 2.07909 2.03889 2.16524 2.07899 1.91009 1.93414 1.91520 1.88677 1.91704 1.90036 1.93302 1.91462 1.91126 1.90261 1.88650 1.91558 1.92939 1.92243 1.83198 1.92407 1.92071 1.93352 1.92209 1.83198 1.92985 1.93389 1.92362 1.92072 -2.29828 0.95952 1.01870 -1.11195 3.08917 -2.29972 0.95638 -1.11815 3.08271 1.01201 0.01772 3.13448 -3.12580 -0.00903 -2.36008 1.84395 -0.25533 0.78357 -1.29559 2.88832 0.00250 3.11948 -3.12681 -0.00982 1.89139 -0.20959 -2.31292 -1.26333 2.91887 0.81554 0.05335 3.07950 -3.06108 -0.03494 -0.00313 3.12720 3.11583 -0.03703 0.04895 3.07677 -3.06573 -0.03791 -0.00154 3.12994 3.11764 -0.03408 -0.05830 3.09419 -3.08331 0.06918 -0.05490 3.09883 -3.08163 0.07210 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00006 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00007 0.00003 0.00001 -0.00003 0.00005 -0.00004 0.00000 -0.00005 -0.00001 0.00004 0.00001 0.00008 0.00001 -0.00003 -0.00006 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00009 0.00011 -0.00007 0.00002 0.00005 0.00012 -0.00001 -0.00009 0.00004 0.00004 -0.00008 0.00008 0.00001 -0.00010 0.00009 -0.00011 0.00001 -0.00004 0.00000 0.00002 -0.00003 -0.00004 0.00007 -0.00002 -0.00005 0.00008 0.00000 0.00007 0.00003 -0.00008 0.00008 -0.00010 0.00010 -0.00007 0.00001 -0.00017 -0.00010 0.00022 -0.00007 -0.00006 -0.00001 0.00017 0.00004 -0.00008 -0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00001 0.00046 0.00059 0.00055 0.00043 0.00056 -0.00042 -0.00021 0.00080 0.00075 0.00075 0.00011 0.00020 -0.00013 -0.00004 -0.00052 -0.00046 -0.00040 -0.00026 -0.00020 -0.00015 0.00137 0.00120 -0.00020 -0.00036 -0.00113 -0.00094 -0.00118 0.00055 0.00074 0.00050 -0.00003 -0.00016 -0.00013 -0.00026 0.00010 0.00014 0.00018 0.00023 -0.00023 -0.00043 -0.00005 -0.00025 0.00043 0.00037 0.00029 0.00022 -0.00015 -0.00007 -0.00002 0.00005 -0.00012 -0.00017 0.00009 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00010 0.00007 0.00006 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00003 -0.00006 0.00002 -0.00003 -0.00001 0.00004 0.00007 -0.00007 0.00000 -0.00008 0.00011 -0.00003 0.00005 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00010 0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00004 -0.00007 -0.00001 -0.00002 0.00005 0.00000 0.00027 0.00030 0.00026 0.00023 0.00027 -0.00024 -0.00027 0.00045 0.00050 0.00054 -0.00030 -0.00047 -0.00001 -0.00018 0.00092 0.00088 0.00091 0.00061 0.00057 0.00060 -0.00023 -0.00014 -0.00017 -0.00008 -0.00019 -0.00019 -0.00019 -0.00025 -0.00025 -0.00025 -0.00011 -0.00015 0.00008 0.00004 0.00011 0.00011 -0.00004 -0.00005 -0.00005 -0.00001 -0.00014 -0.00011 0.00002 0.00002 0.00010 0.00010 -0.00009 -0.00010 -0.00006 -0.00007 0.00010 0.00010 0.00008 0.00008 0.00004 0.00013 -0.00006 0.00001 -0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00008 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00019 0.00017 0.00000 0.00000 0.00000 0.00016 -0.00004 -0.00010 0.00008 -0.00002 -0.00006 0.00005 0.00000 -0.00005 0.00016 -0.00018 0.00000 -0.00012 0.00012 -0.00002 0.00001 -0.00007 0.00005 -0.00004 -0.00002 0.00007 0.00001 0.00010 -0.00007 -0.00007 0.00012 -0.00008 0.00009 -0.00005 -0.00003 -0.00018 -0.00007 0.00024 -0.00008 -0.00006 0.00000 0.00020 0.00005 -0.00012 0.00002 -0.00007 -0.00005 0.00003 0.00004 0.00002 0.00072 0.00088 0.00082 0.00066 0.00084 -0.00066 -0.00048 0.00125 0.00124 0.00129 -0.00019 -0.00027 -0.00014 -0.00022 0.00041 0.00043 0.00051 0.00035 0.00037 0.00046 0.00114 0.00107 -0.00037 -0.00045 -0.00132 -0.00112 -0.00137 0.00030 0.00049 0.00025 -0.00014 -0.00031 -0.00005 -0.00022 0.00021 0.00025 0.00014 0.00018 -0.00028 -0.00045 -0.00019 -0.00036 0.00045 0.00039 0.00038 0.00032 -0.00023 -0.00017 -0.00008 -0.00002 -0.00002 -0.00006 0.00017 0.00012 2.67597 2.80027 2.67610 2.80047 2.44071 2.44074 2.57040 2.76978 1.95857 2.57035 2.76991 1.95870 2.65134 2.90782 2.65135 2.90808 2.71862 2.71869 2.08864 2.09419 2.07390 2.09379 2.07378 2.08921 2.09353 2.08172 2.08088 2.08170 2.08088 2.09351 2.03031 2.02986 2.26972 1.93534 2.07812 2.27068 1.93518 2.07727 2.24486 1.92619 2.11188 2.24529 1.92589 2.11174 2.08506 2.10166 2.09061 2.08508 2.10179 2.09062 2.03899 2.16500 2.07914 2.03885 2.16521 2.07906 1.91010 1.93424 1.91513 1.88670 1.91716 1.90028 1.93311 1.91457 1.91124 1.90244 1.88643 1.91582 1.92932 1.92237 1.83198 1.92427 1.92076 1.93340 1.92211 1.83191 1.92980 1.93392 1.92366 1.92073 -2.29756 0.96040 1.01952 -1.11129 3.09001 -2.30038 0.95590 -1.11690 3.08396 1.01329 0.01753 3.13421 -3.12593 -0.00925 -2.35967 1.84438 -0.25482 0.78392 -1.29521 2.88877 0.00364 3.12055 -3.12718 -0.01027 1.89008 -0.21072 -2.31429 -1.26303 2.91936 0.81579 0.05322 3.07919 -3.06113 -0.03516 -0.00292 3.12745 3.11597 -0.03685 0.04867 3.07632 -3.06593 -0.03827 -0.00109 3.13033 3.11802 -0.03375 -0.05853 3.09402 -3.08339 0.06917 -0.05491 3.09877 -3.08146 0.07222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.002797 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.020537e-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 R29 R30 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 13 13 13 14 14 14 15 15 15 16 16 16 9 15 10 16 11 12 7 13 17 8 14 18 9 12 10 11 11 12 19 20 21 22 23 24 25 26 27 28 29 30 1.416 1.4818 1.4162 1.4819 1.2916 1.2916 1.3602 1.4657 1.0364 1.3602 1.4658 1.0365 1.403 1.5388 1.403 1.5389 1.4386 1.4387 1.1053 1.1082 1.0975 1.1079 1.0974 1.1056 1.1079 1.1016 1.1012 1.1016 1.1012 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 9 10 7 7 13 8 8 14 5 5 9 6 6 10 1 1 7 2 2 8 3 3 8 4 4 7 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 25 25 26 2 2 2 28 28 29 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 13 17 17 14 18 18 9 12 12 10 11 11 7 11 11 8 12 12 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.3387 116.2922 130.0454 110.8872 119.0674 130.0916 110.8798 119.0251 128.6165 110.3636 121.0049 128.6428 110.3456 120.9968 119.4558 120.4267 119.7827 119.4731 120.4172 119.7847 116.8247 124.0494 119.1231 116.8201 124.059 119.1176 109.44 110.818 109.733 108.1042 109.8384 108.8828 110.7537 109.6997 109.5074 109.0116 108.0887 109.7549 110.5461 110.1473 104.9648 110.241 110.0486 110.7827 110.1278 104.9645 110.5722 110.8036 110.2153 110.049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 16 16 10 10 10 13 13 17 17 7 7 7 17 17 17 14 14 18 18 8 8 8 18 18 18 5 5 12 12 5 5 9 9 6 6 11 11 6 6 10 10 1 1 7 7 2 2 8 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 9 9 15 15 15 10 10 16 16 16 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 7 11 25 26 27 8 12 28 29 30 9 12 9 12 19 20 21 19 20 21 10 11 10 11 22 23 24 22 23 24 1 11 1 11 4 10 4 10 2 12 2 12 3 9 3 9 3 8 3 8 4 7 4 -131.6818 54.9763 58.3672 -63.7101 176.9963 -131.764 54.7967 -64.0656 176.6264 57.9836 1.0152 179.5926 -179.0951 -0.5176 -135.2225 105.6506 -14.6294 44.8953 -74.2316 165.4884 0.143 178.7333 -179.1528 -0.5625 108.3689 -12.0088 -132.5205 -72.3836 167.2387 46.7271 3.0569 176.4422 -175.3872 -2.0018 -0.1794 179.1753 178.5239 -2.1215 2.8046 176.2859 -175.6534 -2.1721 -0.0881 179.3321 178.6274 -1.9524 -3.3404 177.2841 -176.6606 3.9639 -3.1453 177.5499 -176.5641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,12,11,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30OOO1O1NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s1;s2;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.629115 0.000000 2.820225 4.758171 0.000000 4.758186 2.820276 5.357689 0.000000 2.900615 4.812339 4.828924 2.639548 0.000000 4.812322 2.900589 2.639546 4.828932 5.604474 0.000000 2.396130 3.799585 3.624034 2.364122 1.355283 4.258923 0.000000 3.799577 2.396113 2.364121 3.624033 4.258922 1.355287 2.916220 0.000000 1.391228 4.257695 2.381537 3.597041 2.457049 3.718064 1.382294 2.545587 0.000000 4.257696 1.391230 3.597046 2.381542 3.718063 2.457055 2.545585 1.382295 2.877004 0.000000 2.414011 3.811545 1.218526 4.153788 3.774347 2.422310 2.492426 1.547898 1.445097 2.531163 0.000000 3.811559 2.414037 4.153791 1.218525 2.422311 3.774355 1.547899 2.492428 2.531163 1.445099 2.946085 0.000000 2.760473 6.211760 5.317495 4.098840 1.470802 6.627131 2.503107 5.330568 3.038194 5.033413 4.482780 3.841215 0.000000 6.211765 2.760447 4.098823 5.317489 6.627142 1.470801 5.330571 2.503102 5.033419 3.038191 3.841208 4.482779 7.792535 0.000000 1.456503 6.504586 3.005268 5.680183 3.872754 5.368614 3.420455 4.504769 2.387202 5.117164 3.021010 4.757095 3.536600 6.807909 0.000000 6.504628 1.456497 5.680318 3.005160 5.368575 3.872878 4.504770 3.420532 5.117208 2.387224 4.757188 3.020969 6.807918 3.536616 7.206967 0.000000 3.921393 4.798221 5.668910 2.219405 1.025935 6.096975 2.052505 4.750475 3.348475 3.931099 4.543768 2.502325 2.140412 6.951727 4.862554 5.183740 0.000000 4.798192 3.921372 2.219388 5.668915 6.096972 1.025941 4.750473 2.052509 3.931096 3.348482 2.502318 4.543774 6.951715 2.140421 5.183798 4.862687 6.711022 0.000000 3.730472 6.842724 6.320262 4.547000 2.120859 7.507518 3.346365 6.202909 4.022784 5.776994 5.455105 4.504499 1.101853 8.607541 4.555749 7.431486 2.379820 7.879612 0.000000 3.063560 6.737911 5.565527 4.570285 2.134582 7.047630 3.033573 5.765449 3.437969 5.523976 4.832939 4.346579 1.104452 8.246144 3.376070 7.172223 2.705118 7.322403 1.796850 0.000000 2.049711 6.422921 4.803426 4.708601 2.141738 6.400566 2.704224 5.199525 2.747684 5.165329 4.136283 4.194598 1.114992 7.666312 2.938427 7.198982 3.009391 6.586561 1.796257 1.783309 0.000000 6.737723 3.063401 4.570198 5.565262 7.047390 2.134597 5.765226 3.033422 5.523785 3.437774 4.346434 4.832698 8.245935 1.104448 7.172003 3.375963 7.322161 2.705176 9.101817 8.583495 8.209415 0.000000 6.423007 2.049762 4.708618 4.803551 6.400687 2.141724 5.199628 2.704284 5.165418 2.747777 4.194649 4.136398 7.666395 1.114998 7.199048 2.938475 6.586689 3.009377 8.378775 8.209700 7.632115 1.783308 0.000000 6.842838 3.730493 4.547016 6.320353 7.507650 2.120850 6.203018 3.346423 5.777100 4.022854 4.504561 5.455200 8.607651 1.101851 7.431575 4.555750 7.879742 2.379808 9.412837 9.102114 8.378816 1.796857 1.796254 0.000000 2.101800 6.526203 3.598664 5.419058 3.667720 5.706809 3.369774 4.744014 2.668000 5.161331 3.428767 4.642572 3.357867 7.077081 1.090202 7.023989 4.561320 5.639991 4.405158 2.906154 3.087878 7.306818 7.431510 7.814147 0.000000 2.094590 6.444847 2.327475 6.085016 4.646576 4.861936 3.920566 4.237614 2.682712 5.101372 2.748510 5.046615 4.527929 6.311050 1.096998 7.165737 5.619304 4.508464 5.568112 4.411375 3.922632 6.639135 6.851745 6.847781 1.809314 0.000000 1.995583 7.468549 3.832405 6.525055 4.433556 6.296749 4.210176 5.466947 3.246233 6.079862 3.949893 5.648393 3.753418 7.754179 1.093893 8.228470 5.431249 6.045173 4.629423 3.571390 2.976719 8.177671 8.137899 8.312826 1.811000 1.804494 0.000000 6.445086 2.094578 6.085369 2.327387 4.862016 4.646823 4.237776 3.920799 5.101610 2.682855 5.046910 2.748588 6.311207 4.528006 7.165976 1.097005 4.508476 5.619584 6.847808 6.639534 6.851833 4.411345 3.922674 5.568163 6.869741 7.281289 8.157063 0.000000 7.468590 1.995582 6.525022 3.832567 6.296875 4.433443 5.467036 4.210123 6.079900 3.246245 5.648379 3.949989 7.754314 3.753171 8.228436 1.093890 6.045341 5.431133 8.312891 8.177995 8.137925 3.571031 2.976522 4.629137 8.090407 8.156754 9.238954 1.804517 0.000000 6.526070 2.101823 5.419214 3.598199 5.706460 3.668038 4.743766 3.369865 5.161207 2.667918 4.642618 3.428454 7.076824 3.358131 7.023794 1.090203 5.639592 4.561645 7.813808 7.306756 7.431212 2.906302 3.088183 4.405401 6.786788 6.869325 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0.00658 -0.11626 0.07866 -0.01295 0.11039 0.07718 -0.00183 -0.03626 0.02043 -0.02226 -0.01030 -0.00353 0.01452 -0.01717 0.02172 -0.01993 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|30 H 1S|2S 1.13228 0.85945 0.93706 0.91294 1.08998 1.24788 1.11233 0.28678 0.38171 0.34946 1.13228 0.85945 0.93706 0.91295 1.09092 1.22106 1.13819 0.28954 0.35728 0.37111 1.13241 0.85926 0.96720 0.85187 1.32803 1.07848 1.00896 0.42722 0.20528 0.36093 1.13241 0.85926 0.96719 0.85188 1.32768 1.08002 1.00777 0.42706 0.19953 0.36682 1.15908 0.83122 0.81968 0.72566 0.96186 1.00108 1.15661 0.07929 0.17945 0.44714 1.15908 0.83122 0.81968 0.72568 0.96108 1.00034 1.15812 0.07778 0.17941 0.44875 1.17439 0.81381 0.76383 0.38372 0.87698 0.92135 0.77254 -0.08365 -0.02988 0.18968 1.17439 0.81381 0.76382 0.38374 0.87731 0.92133 0.77222 -0.08548 -0.02330 0.18478 1.17420 0.81399 0.74926 0.31052 0.78997 0.89422 0.92828 0.02761 -0.04798 0.25582 1.17420 0.81399 0.74926 0.31041 0.78879 0.89840 0.92523 0.02609 -0.04002 0.24961 1.17446 0.81373 0.78560 0.31570 0.92433 0.86995 0.74116 0.16153 0.08123 0.18265 1.17446 0.81373 0.78559 0.31572 0.92442 0.87572 0.73530 0.16199 0.07684 0.18655 1.17423 0.81441 0.73125 0.70825 0.76328 0.97995 0.95009 0.08347 0.21658 0.21284 1.17423 0.81441 0.73125 0.70825 0.76266 0.97615 0.95450 0.08334 0.21192 0.21759 1.17434 0.81425 0.74998 0.67940 0.93927 0.91705 0.79056 0.19301 0.16210 0.11087 1.17434 0.81425 0.74999 0.67935 0.94390 0.88731 0.81567 0.19550 0.14860 0.12179 0.48210 0.17838 0.48210 0.17838 0.51292 0.26654 0.51202 0.26463 0.49549 0.20523 0.51202 0.26465 0.49549 0.20524 0.51292 0.26656 0.52038 0.27449 0.51043 0.21838 0.51808 0.25625 0.51043 0.21839 0.51808 0.25628 0.52038 0.27450 0.0243 -0.1265 1.8667 1.8711 -71.3930 -99.1132 -94.6187 -10.3917 -0.9531 -0.2601 16.9820 -10.7383 -6.2437 -10.3917 -0.9531 -0.2601 -5.4646 15.2413 -2.8091 -4.1378 2.6008 12.1321 -0.5843 4.0929 -2.3615 17.6112 -2754.7877 -1650.3674 -208.8217 -59.8445 11.5372 -93.3745 -49.3465 16.8811 -46.5255 -647.3037 -543.8704 -300.1138 -6.0440 -2.6334 -8.0980 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,12,11,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30OOO1O1NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s1;s2;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.790568 0.000000 2.883642 4.848063 0.000000 4.847358 2.883655 5.486303 0.000000 2.953817 4.859407 4.886508 2.597705 0.000000 4.859159 2.954624 2.597559 4.886695 5.581013 0.000000 2.434676 3.874882 3.660877 2.414391 1.360194 4.230553 0.000000 3.874894 2.434974 2.414597 3.660920 4.230642 1.360190 2.888625 0.000000 1.416039 4.377249 2.412167 3.692639 2.490123 3.710256 1.403034 2.567646 0.000000 4.376982 1.416162 3.692741 2.412304 3.710340 2.490370 2.567494 1.403008 2.962387 0.000000 2.477532 3.856022 1.291584 4.198120 3.759998 2.381987 2.458313 1.538900 1.438622 2.561341 0.000000 3.855559 2.477570 4.198163 1.291560 2.382127 3.760128 1.538756 2.458363 2.561337 1.438678 2.911440 0.000000 2.948470 6.299628 5.521350 4.022355 1.465717 6.711048 2.562006 5.405987 3.179033 5.089289 4.606099 3.825627 0.000000 6.299444 2.950205 4.021845 5.522418 6.711748 1.465795 5.406564 2.562553 5.089702 3.180408 3.825674 4.607078 7.952007 0.000000 1.481770 6.633851 2.966409 5.979517 4.158849 5.256333 3.612478 4.511253 2.462254 5.241480 3.043490 4.928780 4.005947 6.705080 0.000000 6.631486 1.481941 5.978890 2.964146 5.252262 4.161598 4.507921 3.612831 5.239179 2.461884 4.927630 3.041293 6.698161 4.016337 7.407852 0.000000 3.965365 4.665125 5.641648 1.986496 1.036434 5.935151 1.982312 4.579712 3.324163 3.751591 4.428189 2.314304 2.167628 6.902970 5.157704 4.850677 0.000000 4.664551 3.966222 1.985982 5.641592 5.934749 1.036493 4.579317 1.982267 3.751121 3.324265 2.313850 4.428083 6.901745 2.167294 4.854385 5.159760 6.437836 0.000000 3.809725 6.849584 6.364676 4.376591 2.109088 7.473529 3.323913 6.160727 4.049046 5.735158 5.439754 4.404996 1.105258 8.665861 4.952369 7.241954 2.455871 7.703447 0.000000 3.507574 6.818482 6.083954 4.487328 2.128595 7.279416 3.196521 5.981286 3.788198 5.637023 5.194973 4.377370 1.108175 8.507894 4.241194 7.028383 2.639667 7.469554 1.791887 0.000000 2.160072 6.589145 4.953190 4.670831 2.106893 6.516803 2.724249 5.302773 2.828367 5.270646 4.240833 4.194927 1.097470 7.857394 3.182500 7.170102 3.028921 6.546540 1.802590 1.794350 0.000000 6.831645 3.535141 4.484875 6.116270 7.305506 2.127684 6.004928 3.211302 5.653387 3.814373 4.386573 5.223422 8.529334 1.107943 7.045974 4.285131 7.499446 2.627197 9.320760 8.973045 8.444200 0.000000 6.585889 2.153202 4.670659 4.946529 6.511580 2.106492 5.297579 2.720368 5.266953 2.822012 4.192561 4.234621 7.852764 1.097402 7.170201 3.177148 6.541123 3.030593 8.487738 8.418604 7.898955 1.795546 0.000000 6.838609 3.792925 4.376966 6.342273 7.454767 2.110249 6.143911 3.314189 5.723489 4.032844 4.397858 5.420323 8.649098 1.105577 7.246365 4.948686 7.682770 2.465408 9.312871 9.285546 8.474968 1.791782 1.801874 0.000000 2.138995 6.584906 3.450355 5.869867 4.150110 5.417546 3.667300 4.633062 2.747722 5.235435 3.353453 4.890771 4.050893 6.803657 1.107871 7.160981 5.073449 5.116129 5.099502 4.024341 3.441670 7.008873 7.229793 7.475529 0.000000 2.129228 6.594845 2.286112 6.413963 4.910773 4.758414 4.116152 4.279142 2.777561 5.261761 2.811536 5.243069 4.953663 6.188012 1.101598 7.488444 5.875897 4.178595 5.878003 5.271986 4.135135 6.492611 6.793831 6.627408 1.812556 0.000000 2.061763 7.644695 3.888216 6.775687 4.678958 6.287744 4.380999 5.544155 3.342384 6.237784 4.045286 5.805375 4.183513 7.745862 1.101159 8.420633 5.706639 5.838240 5.013814 4.367666 3.220147 8.112626 8.215689 8.233382 1.810072 1.812980 0.000000 6.595943 2.129135 6.416038 2.285682 4.757702 4.914270 4.279293 4.118535 5.262981 2.779362 5.244863 2.812216 6.185019 4.961655 7.492327 1.101602 4.177658 5.879136 6.621782 6.486041 6.796032 5.315591 4.128586 5.867087 7.232595 7.724780 8.437933 0.000000 7.642980 2.061908 6.773970 3.889544 6.286676 4.679000 5.542762 4.380065 6.236163 3.342095 5.803760 4.045223 7.742684 4.189264 8.420104 1.101162 5.838228 5.706199 8.234780 8.098975 8.217465 4.401880 3.213301 5.007151 8.200020 8.433131 9.445275 1.813214 0.000000 6.576659 2.139453 5.866608 3.441722 5.404317 4.155661 4.622276 3.666729 5.227155 2.744821 4.885987 3.345306 6.784317 4.072355 7.155663 1.107846 5.103231 5.077375 7.455936 6.973814 7.222949 4.084393 3.440890 5.114346 6.769216 7.223677 8.195610 1.812256 1.810059 0.000000 0.6972974 0.4339083 0.2770839 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= 182 182 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7080 LenP2D= 23473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.40D-05 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.536009951914 -798.605486934478 -0.069476982565 -798.675939033405 -0.070452098927 -798.288646119160 0.387292914245 -798.772404866343 -0.483758747183 -798.803465025563 -0.031060159220 -798.804352095708 -0.000887070145 -798.804381605237 -0.000029509529 -798.804386081944 -0.000004476707 -798.804389957265 -0.000003875321 -798.804436765171 -0.000046807906 -798.804436744020 0.000000021151 -798.804436842118 -0.000000098098 -798.804437013040 -0.000000170922 -798.804437066842 -0.000000053802 -798.804437070285 -0.000000003444 -798.804437070567 -0.000000000282 -798.804437070666 -0.000000000098 -798.804437070648 0.000000000018 -798.804437071 19 7.960067900866e+02 -4.199074608262e+03 1.439429908113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.57410082e-03 -4.97881309e-02 7.34405942e-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 30 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007605349 0.006094836 -0.007141269 -0.007840569 -0.005062219 -0.007655315 0.009309829 0.086451750 0.012047765 -0.009166842 -0.087321380 0.000555040 0.016604266 0.003391306 -0.003935144 -0.016703387 -0.002880375 -0.003909884 -0.019176306 -0.007137097 -0.000967056 0.019208915 0.007282638 -0.000486169 -0.002568305 0.004221818 -0.002888522 0.002500463 -0.003815996 -0.003544334 -0.023582777 -0.085445621 -0.010767324 0.023450137 0.086157888 0.000172183 0.006910553 0.005656744 -0.006954863 -0.007100395 -0.004736150 -0.007459185 0.005606524 0.010775436 -0.008373686 -0.005850232 -0.009618255 -0.009547372 -0.008837172 0.002491671 0.001890889 0.008857892 -0.002689703 0.001276948 -0.000697729 -0.003738085 0.001162990 0.002037935 -0.001587926 0.002412134 -0.004079012 -0.011085079 0.004088063 -0.001947639 0.001240324 0.002675188 0.004171495 0.010496526 0.005437198 0.000739524 0.003551339 0.001631030 0.002727932 -0.005542171 0.009971342 -0.000167112 0.003316811 0.003697806 0.006504599 0.004665836 0.006650224 0.000274129 -0.003759978 0.003168786 -0.006338965 -0.005533195 0.006128710 -0.002453101 0.004158307 0.010663829 0.087321380 0.019704426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.831598803347 -798.831617252729 -0.000018449382 -798.831615423396 0.000001829333 -798.831617317675 -0.000001894279 -798.831617369670 -0.000000051995 -798.831617369772 -0.000000000102 -798.831617378594 -0.000000008822 -798.831617378728 -0.000000000134 -798.831617378733 -0.000000000005 -798.831617378758 -0.000000000025 -798.831617379 10 7.951483450680e+02 -4.161879741796e+03 1.421380140316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778420 -18.778326 -18.748276 -18.748229 -14.042018 -14.042002 -9.985082 -9.985035 -9.971699 -9.971614 -9.953615 -9.953589 -9.932036 -9.932017 -9.931248 -9.931089 -0.960278 -0.954186 -0.936307 -0.931158 -0.871702 -0.869417 -0.751525 -0.697208 -0.664641 -0.658774 -0.627645 -0.601390 -0.594212 -0.551493 -0.521706 -0.503913 -0.468235 -0.466173 -0.451048 -0.445289 -0.419675 -0.411767 -0.406496 -0.399695 -0.392747 -0.392114 -0.379496 -0.374831 -0.364968 -0.364509 -0.360145 -0.353485 -0.338892 -0.333152 -0.314029 -0.292560 -0.280591 -0.274781 -0.241589 -0.240256 -0.210273 -0.207686 -0.193232 -0.164121 -0.122743 -0.012028 -0.006188 0.036038 0.041509 0.077592 0.079332 0.090412 0.095684 0.101209 0.116163 0.124586 0.136050 0.138998 0.142016 0.151155 0.153607 0.156445 0.163522 0.168318 0.175259 0.178056 0.196251 0.198295 0.203188 0.210716 0.218057 0.223485 0.225994 0.230135 0.244619 0.250995 0.262947 0.265642 0.285665 0.288775 0.289168 0.305372 0.309572 0.313797 0.314170 0.335426 0.341057 0.341234 0.352970 0.359306 0.381979 0.402278 0.413798 0.415803 0.423967 0.440027 0.443312 0.448326 0.476565 0.483087 0.505470 0.534551 0.541789 0.546099 0.550941 0.558531 0.577706 0.578481 0.597323 0.601171 0.691904 0.696477 0.724075 0.753123 0.756469 0.774585 0.788507 0.810760 0.837366 0.855824 0.874054 0.889357 0.890436 0.898236 0.903885 0.907646 0.925585 0.950147 0.967013 1.019760 1.027646 1.036649 1.037685 1.061778 1.071773 1.080333 1.082472 1.089739 1.100035 1.105184 1.119298 1.138141 1.173572 1.174068 1.182800 1.183457 1.188075 1.230998 1.238704 1.310525 1.403896 1.535870 1.689223 1.717388 1.746217 1.791652 22.246796 22.521323 22.530134 22.536933 22.547279 22.551587 22.607516 22.613432 22.706999 22.754376 31.477680 31.519638 41.542084 41.555827 41.563195 41.594562 29.117705 29.117706 29.117626 29.117639 22.045609 22.045889 15.954004 15.956066 15.954040 15.954952 15.953559 15.956429 15.958546 15.958537 15.957462 15.957437 2.368527 2.475750 2.505181 2.626978 2.065143 2.110416 1.670514 1.720294 1.734791 1.552449 1.590617 1.813398 1.680742 1.609711 1.680759 1.384005 1.629302 1.708425 1.621669 1.742454 1.114322 1.532616 1.079756 1.643505 1.242896 1.186621 1.370280 1.253427 1.398749 1.233983 2.326027 1.212649 1.464841 1.920539 1.383772 2.026033 2.007811 1.788242 2.231067 2.172998 2.284164 2.379702 1.937462 1.968379 1.994834 2.075632 1.897271 1.990785 2.044818 1.491325 1.644610 1.640956 1.471149 1.575736 1.433952 1.615521 1.331971 1.707172 1.440915 1.536100 1.142833 1.433672 0.979903 1.158038 1.210755 1.103461 1.423694 1.296986 1.518177 1.964875 1.677227 1.641209 1.824299 1.987041 1.277254 1.494486 1.876909 1.474102 1.641719 2.258081 1.966555 1.410673 1.443803 2.244690 2.251926 1.796719 2.663155 1.888466 2.209372 1.419065 2.797878 1.898375 2.093451 2.191753 1.676376 2.340721 2.050462 2.454185 2.454348 1.704080 2.494896 2.088902 3.073127 2.341211 2.497156 2.106970 2.382769 2.037683 2.073461 1.834127 2.503285 2.464747 2.870299 2.752536 2.634820 1.974198 2.639712 2.706109 2.604156 2.555478 3.069254 2.650778 2.661292 2.994182 2.919821 2.876579 2.830210 2.578543 2.917449 2.662174 2.698226 2.529011 2.754509 2.823538 2.652648 2.562334 2.723489 2.640877 2.647358 2.821801 2.902787 2.653965 2.920454 2.889699 2.646996 2.729137 2.841238 2.756799 2.789920 3.156024 3.695452 3.981239 5.184255 5.291243 5.315184 5.445353 57.419203 57.392661 57.392939 57.393934 57.390016 57.403011 57.419706 57.387194 57.401931 57.382846 80.071511 80.069490 105.843494 105.842155 105.843387 105.838310 7.951483450680D+02 PT6423S Thu Mar 8 03:16:15 2018 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 30 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.309866 -0.309839 -0.219630 -0.219634 -0.361101 -0.361149 0.217235 0.217383 0.104115 0.104039 -0.050337 -0.050316 -0.634342 -0.634287 -0.530822 -0.530702 0.339518 0.339523 0.220541 0.223344 0.299275 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|30 H 1S|2S 1.13232 0.85943 0.93902 0.91500 1.07612 1.18687 1.16416 0.30831 0.34376 0.38806 1.13232 0.85943 0.93899 0.91507 1.07626 1.14804 1.20278 0.31087 0.31393 0.41579 1.13252 0.85919 0.96823 0.88853 1.31402 1.02892 1.02398 0.44993 0.23139 0.39586 1.13252 0.85919 0.96822 0.88852 1.31383 1.02946 1.02367 0.44996 0.23327 0.39405 1.15911 0.83119 0.82174 0.73418 0.96738 1.00962 1.13205 0.07409 0.19255 0.44216 1.15912 0.83119 0.82173 0.73421 0.96739 1.00841 1.13320 0.07393 0.19267 0.44229 1.17441 0.81384 0.76418 0.40277 0.87276 0.91311 0.77164 -0.09007 -0.03897 0.19014 1.17441 0.81385 0.76417 0.40271 0.87269 0.91535 0.76941 -0.08919 -0.04251 0.19270 1.17425 0.81405 0.74949 0.31096 0.78239 0.88500 0.92192 0.04655 -0.04168 0.25014 1.17425 0.81405 0.74945 0.31119 0.78183 0.88769 0.91977 0.04646 -0.03227 0.24037 1.17452 0.81380 0.78066 0.36067 0.91563 0.85182 0.73827 0.12254 0.04657 0.21136 1.17452 0.81380 0.78065 0.36038 0.91577 0.85191 0.73812 0.12166 0.04848 0.20892 1.17422 0.81441 0.73293 0.71298 0.75323 0.99785 0.94698 0.07950 0.22731 0.19786 1.17422 0.81441 0.73281 0.71393 0.75295 0.99668 0.94860 0.07947 0.22620 0.19914 1.17438 0.81431 0.74803 0.68982 0.95803 0.85486 0.81109 0.20127 0.14380 0.12569 1.17438 0.81431 0.74805 0.68977 0.96119 0.81545 0.84721 0.20295 0.12592 0.14205 0.47359 0.17735 0.47362 0.17728 0.51059 0.26105 0.50946 0.26269 0.50285 0.19827 0.50955 0.26268 0.50276 0.19772 0.51041 0.26061 0.51289 0.28241 0.50672 0.21608 0.51471 0.26127 0.50672 0.21606 0.51472 0.26130 0.51287 0.28225 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 30 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.313062 -0.313473 -0.292559 -0.292681 -0.364084 -0.364130 0.226190 0.226420 0.106920 0.107201 -0.015832 -0.014198 -0.637268 -0.638418 -0.521274 -0.521277 0.349058 0.349104 0.228360 0.227846 0.298879 0.227767 0.299524 0.228982 0.204698 0.277200 0.224025 0.277218 0.223986 0.204878 0.00000 1.70692765e-02 -7.23708730e-02 1.02909700e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0434 -0.1839 2.6157 2.6225 -72.2642 -97.9156 -94.5851 -9.7244 -0.8502 -0.2887 15.9908 -9.6607 -6.3301 -9.7244 -0.8502 -0.2887 -4.9519 11.7057 5.9159 -4.1860 2.4041 17.6449 -0.3608 5.5333 12.6891 19.2731 -2707.8374 -1865.4394 -198.0047 -75.9124 10.9057 -65.9431 -61.1257 16.4899 -55.2606 -640.4414 -532.6599 -332.3975 -6.7213 -0.7952 -12.9121 0 -798.8316174 4.012E-9 1.501E-5 11.8887551,-7.1824583,-4.7062968,-7.2298519,-0.6320927,-0.2146292 C01 [X(C10H14N2O4)] 0.0170693 -0.0723709 1.029097 @ 0.000002015 0.000009995 -0.000026039 0.000008797 0.000025422 0.000027015 0.000002814 -0.000021669 0.000008452 0.000001336 -0.000022737 -0.000009881 -0.000002781 0.000001769 -0.000012573 0.000003487 -0.000029371 -0.000034539 0.000001907 -0.000000493 0.000002863 -0.000006674 0.000030537 0.000011079 -0.000007695 -0.000018674 0.000015714 0.000006753 -0.000048870 -0.000017544 -0.000001011 0.000026186 -0.000000935 -0.000006488 0.000041063 -0.000003230 -0.000001765 -0.000000647 -0.000031307 0.000000244 0.000017558 -0.000020820 -0.000004710 0.000004607 0.000049986 -0.000001268 -0.000018380 -0.000008583 0.000002475 0.000003331 -0.000003649 -0.000003514 0.000003835 0.000019168 -0.000003747 -0.000007648 -0.000000691 0.000015257 -0.000001897 0.000002024 -0.000010694 -0.000004354 0.000013621 -0.000012503 -0.000001791 0.000016856 0.000009072 0.000001805 0.000019325 0.000005404 0.000011464 0.000016660 0.000006103 -0.000011016 -0.000007543 0.000005086 -0.000000012 -0.000001882 -0.000004226 0.000004851 0.000003795 -0.000001640 0.000004722 -0.000005865 0.000002944 0.000000938 -0.000010366 -0.000004975 -0.000000524 -0.000011111 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,12,11,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30OOO1O1NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s1;s2;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000261974 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:13,14,15,16,7,8,12,11,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30OOO1O1NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s1;s2;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14966.inp" -scrdir="/scratch/" chk=000261974-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 000261974 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000145 0.000028 0.044999 0.011865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.072813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.5196159305 188 440 188 60 60 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 30 30 30 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,12,11,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30OOO1O1NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s1;s2;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.790568 0.000000 2.883642 4.848063 0.000000 4.847357 2.883656 5.486302 0.000000 2.953817 4.859408 4.886507 2.597705 0.000000 4.859159 2.954624 2.597559 4.886695 5.581014 0.000000 2.434676 3.874883 3.660877 2.414390 1.360194 4.230553 0.000000 3.874895 2.434974 2.414598 3.660920 4.230642 1.360190 2.888625 0.000000 1.416039 4.377249 2.412167 3.692639 2.490123 3.710256 1.403034 2.567646 0.000000 4.376982 1.416163 3.692741 2.412303 3.710340 2.490370 2.567494 1.403007 2.962387 0.000000 2.477532 3.856022 1.291583 4.198120 3.759998 2.381987 2.458313 1.538901 1.438623 2.561341 0.000000 3.855559 2.477570 4.198163 1.291559 2.382127 3.760128 1.538756 2.458364 2.561337 1.438679 2.911440 0.000000 2.948469 6.299629 5.521349 4.022355 1.465717 6.711048 2.562006 5.405987 3.179033 5.089289 4.606099 3.825627 0.000000 6.299444 2.950205 4.021845 5.522418 6.711748 1.465795 5.406565 2.562553 5.089702 3.180409 3.825675 4.607079 7.952008 0.000000 1.481770 6.633852 2.966409 5.979517 4.158849 5.256332 3.612478 4.511254 2.462254 5.241480 3.043489 4.928781 4.005947 6.705080 0.000000 6.631487 1.481941 5.978891 2.964146 5.252263 4.161599 4.507922 3.612831 5.239179 2.461884 4.927631 3.041293 6.698162 4.016338 7.407852 0.000000 3.965364 4.665125 5.641648 1.986496 1.036434 5.935150 1.982311 4.579711 3.324162 3.751590 4.428189 2.314304 2.167629 6.902970 5.157704 4.850678 0.000000 4.664551 3.966222 1.985982 5.641592 5.934749 1.036493 4.579317 1.982268 3.751121 3.324265 2.313850 4.428084 6.901745 2.167294 4.854385 5.159760 6.437835 0.000000 3.809725 6.849584 6.364676 4.376590 2.109088 7.473529 3.323912 6.160727 4.049046 5.735158 5.439755 4.404996 1.105258 8.665861 4.952370 7.241954 2.455872 7.703447 0.000000 3.507574 6.818483 6.083954 4.487328 2.128595 7.279416 3.196521 5.981287 3.788198 5.637023 5.194973 4.377370 1.108175 8.507895 4.241195 7.028384 2.639667 7.469554 1.791888 0.000000 2.160071 6.589145 4.953190 4.670830 2.106893 6.516802 2.724248 5.302773 2.828366 5.270646 4.240833 4.194926 1.097469 7.857394 3.182500 7.170102 3.028921 6.546540 1.802590 1.794350 0.000000 6.831644 3.535140 4.484876 6.116270 7.305506 2.127684 6.004928 3.211302 5.653386 3.814373 4.386573 5.223422 8.529334 1.107943 7.045973 4.285131 7.499445 2.627197 9.320759 8.973046 8.444200 0.000000 6.585889 2.153201 4.670659 4.946529 6.511580 2.106493 5.297579 2.720368 5.266953 2.822011 4.192561 4.234620 7.852764 1.097403 7.170201 3.177148 6.541122 3.030593 8.487737 8.418604 7.898955 1.795546 0.000000 6.838609 3.792925 4.376966 6.342273 7.454768 2.110249 6.143911 3.314189 5.723489 4.032844 4.397858 5.420323 8.649098 1.105577 7.246365 4.948687 7.682770 2.465408 9.312871 9.285547 8.474968 1.791783 1.801875 0.000000 2.138995 6.584906 3.450355 5.869866 4.150109 5.417546 3.667299 4.633063 2.747722 5.235435 3.353453 4.890771 4.050892 6.803657 1.107871 7.160981 5.073448 5.116129 5.099502 4.024341 3.441670 7.008873 7.229793 7.475529 0.000000 2.129229 6.594845 2.286112 6.413962 4.910773 4.758413 4.116152 4.279142 2.777562 5.261761 2.811535 5.243069 4.953662 6.188012 1.101597 7.488444 5.875896 4.178595 5.878003 5.271986 4.135135 6.492610 6.793831 6.627408 1.812556 0.000000 2.061764 7.644696 3.888216 6.775687 4.678958 6.287744 4.380999 5.544155 3.342385 6.237784 4.045286 5.805375 4.183513 7.745862 1.101160 8.420634 5.706639 5.838240 5.013815 4.367667 3.220148 8.112626 8.215689 8.233382 1.810073 1.812980 0.000000 6.595943 2.129135 6.416038 2.285683 4.757703 4.914271 4.279293 4.118535 5.262981 2.779362 5.244863 2.812216 6.185020 4.961656 7.492328 1.101602 4.177658 5.879136 6.621782 6.486042 6.796031 5.315591 4.128586 5.867088 7.232594 7.724780 8.437934 0.000000 7.642980 2.061908 6.773970 3.889544 6.286677 4.679000 5.542762 4.380065 6.236163 3.342095 5.803761 4.045224 7.742684 4.189264 8.420104 1.101162 5.838228 5.706199 8.234780 8.098976 8.217465 4.401880 3.213300 5.007151 8.200020 8.433131 9.445275 1.813214 0.000000 6.576659 2.139453 5.866608 3.441722 5.404318 4.155661 4.622277 3.666728 5.227155 2.744821 4.885987 3.345306 6.784318 4.072355 7.155663 1.107846 5.103231 5.077375 7.455936 6.973815 7.222949 4.084392 3.440889 5.114346 6.769217 7.223677 8.195610 1.812256 1.810059 0.000000 C10H14N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,12,11,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30OOO1O1NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s1;s2;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6972975 0.4339082 0.2770839 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= 7750 NPrTT= 39718 LenC2= 7080 LenP2D= 23473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.40D-05 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.557798277759 -798.605788091181 -0.047989813422 -798.681211701241 -0.075423610060 -798.215892675103 0.465319026138 -798.798605281623 -0.582712606520 -798.829741899566 -0.031136617943 -798.831341471146 -0.001599571580 -798.831384389322 -0.000042918176 -798.831403613214 -0.000019223891 -798.831431154908 -0.000027541694 -798.831433024380 -0.000001869472 -798.831583548827 -0.000150524447 -798.831583700697 -0.000000151871 -798.831583423166 0.000000277532 -798.831583958400 -0.000000535234 -798.831584010980 -0.000000052580 -798.831584013258 -0.000000002279 -798.831584013328 -0.000000000070 -798.831584013501 -0.000000000173 -798.831584013539 -0.000000000037 -798.831584013527 0.000000000012 -798.831584014 21 7.951485726800e+02 -4.161880131654e+03 1.421380359030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208727. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 1.06D+03 1.99D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 4.80D+02 3.25D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 1.69D+00 1.52D-01. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 7.20D-04 3.97D-03. 60 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 6.57D-08 2.30D-05. 6 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 7.94D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 4.02D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.992 -29.417 201.905 -0.056 -0.030 77.255 324.782 -161.240 721.995 0.140 -0.705 121.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1698.600S Thu Mar 8 03:25:03 2018 -18.77840 -18.77832 -18.74827 -18.74823 -14.04202 -14.04200 -9.98508 -9.98503 -9.97170 -9.97161 -9.95361 -9.95358 -9.93203 -9.93202 -9.93125 -9.93109 -0.96027 -0.95418 -0.93630 -0.93115 -0.87170 -0.86942 -0.75152 -0.69721 -0.66464 -0.65877 -0.62764 -0.60139 -0.59421 -0.55149 -0.52170 -0.50391 -0.46823 -0.46617 -0.45105 -0.44529 -0.41967 -0.41177 -0.40650 -0.39969 -0.39274 -0.39211 -0.37949 -0.37483 -0.36497 -0.36451 -0.36014 -0.35348 -0.33889 -0.33315 -0.31403 -0.29256 -0.28059 -0.27478 -0.24158 -0.24025 -0.21027 -0.20768 -0.19323 -0.16412 -0.12274 -0.01203 -0.00618 0.03605 0.04152 0.07759 0.07933 0.09041 0.09568 0.10121 0.11617 0.12458 0.13606 0.13900 0.14202 0.15115 0.15362 0.15645 0.16354 0.16833 0.17528 0.17807 0.19624 0.19831 0.20318 0.21071 0.21806 0.22347 0.22599 0.23014 0.24464 0.25100 0.26296 0.26566 0.28568 0.28878 0.28917 0.30536 0.30959 0.31380 0.31418 0.33539 0.34106 0.34122 0.35299 0.35937 0.38199 0.40236 0.41383 0.41581 0.42401 0.44005 0.44331 0.44832 0.47658 0.48311 0.50549 0.53455 0.54179 0.54609 0.55096 0.55854 0.57771 0.57850 0.59734 0.60118 0.69194 0.69650 0.72408 0.75313 0.75650 0.77459 0.78850 0.81079 0.83739 0.85584 0.87405 0.88939 0.89045 0.89823 0.90389 0.90765 0.92559 0.95015 0.96701 1.01976 1.02767 1.03667 1.03768 1.06177 1.07177 1.08033 1.08249 1.08973 1.10004 1.10519 1.11930 1.13813 1.17357 1.17407 1.18280 1.18344 1.18806 1.23099 1.23869 1.31050 1.40391 1.53589 1.68923 1.71740 1.74622 1.79166 22.24680 22.52133 22.53014 22.53693 22.54728 22.55159 22.60752 22.61344 22.70700 22.75438 31.47768 31.51964 41.54209 41.55584 41.56320 41.59457 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 30 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.313125 -0.313521 -0.292567 -0.292672 -0.364079 -0.364041 0.225953 0.226053 0.107281 0.107663 -0.015833 -0.014364 -0.637271 -0.638431 -0.521325 -0.521302 0.349066 0.349105 0.228354 0.227846 0.298881 0.227769 0.299520 0.228976 0.204702 0.277203 0.224048 0.277232 0.224001 0.204878 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 N N C C C C C C C C C C -0.313125 -0.313521 -0.292567 -0.292672 -0.015012 -0.014937 0.225953 0.226053 0.107281 0.107663 -0.015833 -0.014364 0.117810 0.117835 0.184627 0.184809 0.00000 -3.30830982e-03 1.65324158e-03 1.03177279e+00 1.90991585e+02 -2.94165022e+01 2.01905445e+02 -5.57484728e-02 -2.97265189e-02 7.72554768e+01 -10.0039 -5.7652 -0.0008 -0.0008 -0.0006 7.5922 37.9995 59.5961 64.9411 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 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|A|A|A 37.9664 59.5882 64.9300 73.2744 86.6441 101.2097 101.4324 150.4892 161.8131 168.0357 168.9831 194.7004 201.0235 220.0969 261.2829 278.2086 308.8706 322.6868 337.5464 402.1791 408.7317 432.5318 460.3713 461.4880 514.8221 540.9182 607.1053 633.6647 721.7121 797.8096 807.4683 817.0637 827.7545 839.9107 886.3816 944.5847 1003.0539 1015.1733 1089.7492 1093.4288 1109.3375 1109.5974 1118.5732 1118.8533 1158.9060 1159.1530 1170.6658 1179.3860 1263.9435 1273.5617 1310.5430 1320.1026 1414.7118 1415.3630 1432.1917 1436.1613 1450.3442 1450.5717 1462.4072 1463.9658 1487.3675 1488.0939 1490.3812 1491.8434 1501.8707 1502.5724 1558.7232 1565.7369 1634.0143 1636.3048 2968.5152 2968.9730 2970.6394 2971.8392 3046.7766 3048.7412 3082.1891 3082.3114 3124.6289 3124.7034 3140.6767 3140.8517 3323.7034 3330.4862 2.4816 1.6907 2.1499 3.1092 2.6559 1.4893 1.4529 2.0606 2.7239 2.1115 1.4795 3.7274 2.7992 3.6970 4.2243 5.1637 5.2067 7.0821 6.4317 8.4365 5.1959 7.0540 7.1433 5.1116 9.1345 6.0564 5.9140 9.3130 10.4432 2.7195 6.6420 1.1154 2.8390 2.3830 7.4592 4.6483 3.3743 4.8436 4.9141 4.5840 1.2729 1.2713 1.2977 1.2965 1.4921 1.4979 1.8995 1.8491 2.5048 3.0814 6.5566 6.9938 1.2016 1.1661 1.1858 1.1889 1.0673 1.0655 1.1548 1.1063 1.0980 1.0673 1.2214 1.0908 2.2772 2.1764 2.1415 2.4599 8.7716 8.6255 1.0371 1.0361 1.0388 1.0385 1.0979 1.0966 1.0966 1.0966 1.1051 1.1051 1.0977 1.0976 1.0743 1.0752 0.0021 0.0035 0.0053 0.0098 0.0117 0.0090 0.0088 0.0275 0.0420 0.0351 0.0249 0.0833 0.0666 0.1055 0.1699 0.2355 0.2927 0.4345 0.4318 0.8040 0.5114 0.7775 0.8920 0.6414 1.4264 1.0441 1.2843 2.2032 3.2049 1.0199 2.5515 0.4387 1.1461 0.9905 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