Gaussian 09 GINC-KIMIK2072 CBGUSER 000219808 EM64L-G09RevD.01 27-Nov-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 232.15069999999992 0 1 AuxInfo=1/0/N:7,8,14,15,11,12,16,17,13,6,10,9,18,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5;s4;s7s9;s8s9;s4s6;s10;s10;s14;s15;s1s16s17;s7;s8;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1543.inp" -scrdir="/scratch/" chk=000219808.chk nprocshared=4 mem=3GB #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 000219808 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 28 5 5 10 13 9 7 8 13 11 19 12 20 11 12 14 15 21 22 23 16 24 17 25 18 26 18 27 1.3712 0.99 1.2208 1.2203 1.4244 1.2956 1.4793 1.4078 1.4055 1.4845 1.3931 1.0905 1.3941 1.0949 1.4039 1.403 1.4129 1.4114 1.0957 1.0959 1.1023 1.3891 1.0901 1.3931 1.093 1.4074 1.0888 1.4036 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 2 2 3 7 7 8 6 6 11 6 6 12 5 5 11 4 4 14 7 7 9 8 8 9 4 4 6 10 10 16 10 10 17 14 14 18 15 15 18 1 1 16 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 13 3 9 9 8 13 13 11 19 19 12 20 20 11 12 12 14 15 15 9 21 21 9 22 22 6 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 112.2965 122.7523 124.7379 117.588 117.6741 119.9717 118.5871 121.4399 120.1907 120.3125 119.4957 120.2407 119.5707 120.1867 119.3254 119.4436 121.231 124.6418 115.2175 120.076 119.1947 121.0263 119.779 119.1709 120.957 119.872 118.8593 126.4823 114.6544 120.3171 120.1869 119.4901 120.231 119.4596 120.3091 118.5256 121.8997 119.5746 118.5389 120.4173 121.0432 115.0343 122.6622 122.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 28 28 13 13 10 10 2 2 3 3 8 8 13 13 7 7 13 13 7 7 8 8 6 6 19 19 6 6 20 20 5 5 12 12 5 5 11 11 4 4 15 15 4 4 14 14 10 10 24 24 10 10 25 25 14 14 26 26 15 15 27 27 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 10 10 13 13 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 17 14 15 6 23 11 12 11 12 11 19 11 19 12 20 12 20 4 23 4 23 9 21 9 21 9 22 9 22 7 21 7 21 8 22 8 22 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 1 17 1 17 1 16 1 16 179.4948 -0.3741 26.0906 -156.8428 -179.8993 0.8698 0.0287 -179.9108 -179.9366 0.1238 -0.0551 -179.6739 -179.6366 0.7446 -0.043 179.4494 179.5263 -0.9813 -159.4486 19.871 20.9764 -159.7041 0.1921 -179.8301 179.8141 -0.2081 0.0008 179.9476 -179.4884 0.4584 179.8244 -0.1537 -0.2371 179.7848 -179.9212 0.1315 0.1405 -179.8069 177.471 -1.6376 0.5379 -178.5706 -178.2562 1.9735 -1.045 179.1847 0.2206 -179.6548 179.3354 -0.54 0.7675 -179.5199 -179.4642 0.2484 179.6303 -0.5002 -0.4913 179.3781 179.8637 0.0043 0.153 -179.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6779 LenP2D= 22440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.92D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00642 0.00810 0.01618 0.01723 0.01838 0.01933 0.02004 0.02028 0.02041 0.02056 0.02064 0.02071 0.02072 0.02090 0.02095 0.02099 0.02106 0.02123 0.02124 0.02140 0.02206 0.02951 0.04274 0.09910 0.15656 0.15750 0.15812 0.15999 0.16000 0.16001 0.16011 0.16025 0.16044 0.16179 0.19729 0.21759 0.22003 0.22399 0.22948 0.23445 0.23953 0.24270 0.24985 0.25008 0.25016 0.25069 0.25999 0.28912 0.32404 0.33527 0.34153 0.34184 0.34227 0.34471 0.34535 0.34765 0.34867 0.34973 0.35608 0.40465 0.41124 0.41441 0.41797 0.44064 0.44338 0.44525 0.44806 0.45477 0.45589 0.46647 0.47379 0.48466 0.49544 0.50726 0.69207 0.77335 0.95130 RFO step: Lambda=-4.53699306D-08. 1 2 3 0.00181495 0.00000139 0.00000000 0.00000086 0.00000010 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64640 1.87008 2.44431 2.44357 2.67665 2.48155 2.79622 2.69155 2.69521 2.77908 2.65653 2.07207 2.65040 2.06702 2.67011 2.67718 2.70283 2.68792 2.06535 2.06565 2.09742 2.65098 2.07075 2.65764 2.06762 2.67922 2.06715 2.67884 2.07374 1.94217 2.14518 2.16255 2.06065 2.05998 2.08011 2.08676 2.11631 2.10986 2.08565 2.08767 2.10487 2.06012 2.11819 2.07605 2.07797 2.12917 2.18817 2.02806 2.06646 2.06852 2.13121 2.08346 2.07384 2.12873 2.08062 2.11553 2.15032 2.01708 2.10839 2.10095 2.07336 2.11522 2.05686 2.11106 2.09032 2.12136 2.07146 2.08390 2.09623 2.10301 2.03397 2.14756 2.10156 3.12890 0.00198 0.34478 -2.83146 -3.10317 0.06354 -0.00012 -3.14120 3.14090 -0.00017 -0.00038 -3.14079 3.14134 0.00093 0.00122 -3.14061 -3.14050 0.00086 -3.12946 -0.01116 0.01227 3.13056 -0.00012 -3.14103 3.14028 -0.00062 -0.00152 3.14091 3.14031 -0.00044 -3.14126 -0.00033 -0.00019 3.14073 -3.14111 -0.00033 0.00101 -3.14139 3.12684 0.01909 0.02058 -3.08716 3.13827 0.00700 -0.03543 3.11648 0.00586 -3.12479 3.11413 -0.01652 0.02345 -3.12796 -3.12879 0.00299 3.13744 -0.01842 -0.01478 3.11254 3.13028 0.00391 -0.00146 -3.12783 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00008 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 -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 0.00000 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 0.00002 0.00008 0.00008 -0.00006 0.00000 0.00011 -0.00002 0.00001 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00009 0.00006 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00004 -0.00004 0.00008 0.00011 -0.00009 -0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00008 -0.00006 0.00003 -0.00005 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00155 -0.00134 -0.00009 -0.00036 0.00015 0.00018 -0.00005 -0.00001 0.00001 0.00000 -0.00010 -0.00011 -0.00009 -0.00004 0.00002 0.00007 -0.00056 -0.00032 -0.00067 -0.00042 0.00004 0.00004 0.00006 0.00005 0.00011 0.00008 0.00006 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00009 -0.00006 -0.00006 -0.00002 0.00012 0.00001 -0.00009 -0.00019 -0.00007 -0.00011 0.00012 0.00008 0.00004 -0.00006 0.00014 0.00004 -0.00010 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00009 0.00009 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00008 -0.00008 0.00002 0.00000 0.00019 0.00001 -0.00001 0.00008 0.00003 0.00000 0.00002 0.00000 -0.00005 -0.00006 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00017 -0.00010 -0.00007 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00009 -0.00007 0.00016 0.00004 -0.00005 0.00000 -0.00009 0.00007 0.00002 -0.00009 0.00004 0.00005 -0.00005 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00003 0.00015 0.00004 -0.00046 -0.00052 -0.00025 -0.00015 0.00014 0.00012 0.00032 0.00030 -0.00001 -0.00008 0.00012 0.00004 0.00013 0.00007 0.00000 -0.00006 -0.00028 -0.00036 -0.00015 -0.00023 -0.00010 -0.00002 -0.00002 0.00006 -0.00016 -0.00011 -0.00009 -0.00004 0.00005 -0.00002 0.00007 0.00000 0.00007 0.00003 0.00005 0.00001 -0.00006 -0.00011 0.00000 -0.00005 0.00011 0.00003 0.00005 -0.00002 -0.00007 -0.00005 -0.00002 -0.00001 -0.00003 -0.00007 0.00005 0.00001 -0.00002 0.00009 -0.00003 0.00008 0.00007 -0.00004 0.00011 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00004 0.00001 0.00030 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00004 0.00000 -0.00008 -0.00010 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00000 0.00008 -0.00004 -0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00006 -0.00013 -0.00011 0.00024 0.00016 -0.00014 -0.00002 -0.00014 0.00010 0.00004 -0.00014 0.00006 0.00008 -0.00004 0.00004 0.00000 -0.00002 0.00010 -0.00007 0.00005 -0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00001 0.00005 -0.00002 0.00000 0.00003 0.00019 0.00008 -0.00201 -0.00187 -0.00034 -0.00051 0.00029 0.00030 0.00027 0.00029 0.00000 -0.00009 0.00003 -0.00007 0.00004 0.00003 0.00002 0.00001 -0.00084 -0.00068 -0.00082 -0.00066 -0.00005 0.00001 0.00004 0.00011 -0.00004 -0.00003 -0.00003 -0.00002 0.00007 0.00000 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 -0.00010 -0.00009 -0.00024 0.00003 -0.00008 0.00017 0.00006 -0.00003 -0.00012 0.00012 0.00004 -0.00012 -0.00011 -0.00001 0.00000 -0.00002 0.00008 0.00006 0.00016 0.00011 0.00000 0.00010 -0.00001 2.64644 1.87011 2.44432 2.44357 2.67661 2.48156 2.79652 2.69154 2.69521 2.77908 2.65658 2.07207 2.65044 2.06703 2.67003 2.67708 2.70280 2.68794 2.06533 2.06563 2.09741 2.65097 2.07073 2.65763 2.06762 2.67921 2.06714 2.67880 2.07372 1.94215 2.14519 2.16264 2.06061 2.05994 2.08016 2.08674 2.11629 2.10986 2.08560 2.08772 2.10487 2.06006 2.11825 2.07592 2.07786 2.12941 2.18832 2.02793 2.06644 2.06837 2.13132 2.08350 2.07370 2.12879 2.08070 2.11549 2.15036 2.01709 2.10836 2.10105 2.07329 2.11527 2.05680 2.11107 2.09034 2.12133 2.07147 2.08384 2.09624 2.10306 2.03395 2.14755 2.10159 3.12908 0.00207 0.34277 -2.83332 -3.10351 0.06303 0.00017 -3.14090 3.14118 0.00011 -0.00038 -3.14087 3.14136 0.00087 0.00127 -3.14057 -3.14048 0.00087 -3.13030 -0.01184 0.01145 3.12990 -0.00018 -3.14101 3.14032 -0.00051 -0.00156 3.14088 3.14029 -0.00046 -3.14119 -0.00033 -0.00014 3.14072 -3.14113 -0.00036 0.00101 -3.14141 3.12689 0.01899 0.02049 -3.08740 3.13831 0.00693 -0.03527 3.11654 0.00583 -3.12490 3.11425 -0.01648 0.02333 -3.12807 -3.12880 0.00299 3.13742 -0.01834 -0.01472 3.11270 3.13038 0.00391 -0.00137 -3.12784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.006130 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.750173e-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 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 28 5 5 10 13 9 7 8 13 11 19 12 20 11 12 14 15 21 22 23 16 24 17 25 18 26 18 27 1.4004 0.9896 1.2935 1.2931 1.4164 1.3132 1.4797 1.4243 1.4262 1.4706 1.4058 1.0965 1.4025 1.0938 1.413 1.4167 1.4303 1.4224 1.0929 1.0931 1.1099 1.4028 1.0958 1.4064 1.0941 1.4178 1.0939 1.4176 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 10 2 2 3 7 7 8 6 6 11 6 6 12 5 5 11 4 4 14 7 7 9 8 8 9 4 4 6 10 10 16 10 10 17 14 14 18 15 15 18 1 1 16 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 13 3 9 9 8 13 13 11 19 19 12 20 20 11 12 12 14 15 15 9 21 21 9 22 22 6 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 111.2784 122.91 123.9052 118.0664 118.0284 119.1816 119.5626 121.2558 120.8861 119.4992 119.6146 120.6003 118.0362 121.3636 118.9488 119.0588 121.9924 125.3726 116.1996 118.3992 118.5173 122.1095 119.3732 118.8222 121.9671 119.2107 121.211 123.2044 115.5703 120.8017 120.3757 118.7948 121.1929 117.8495 120.9549 119.7662 121.5449 118.686 119.3987 120.1052 120.4937 116.5381 123.046 120.4106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 28 28 13 13 10 10 2 2 3 3 8 8 13 13 7 7 13 13 7 7 8 8 6 6 19 19 6 6 20 20 5 5 12 12 5 5 11 11 4 4 15 15 4 4 14 14 10 10 24 24 10 10 25 25 14 14 26 26 15 15 27 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 10 10 13 13 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 16 17 14 15 6 23 11 12 11 12 11 19 11 19 12 20 12 20 4 23 4 23 9 21 9 21 9 22 9 22 7 21 7 21 8 22 8 22 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 1 17 1 17 1 16 1 179.2726 0.1136 19.7546 -162.2304 -177.7986 3.6405 -0.0071 -179.9776 179.9605 -0.01 -0.0219 -179.9538 179.9854 0.0534 0.07 -179.9434 -179.9374 0.0492 -179.3046 -0.6394 0.7028 179.368 -0.0071 -179.9675 179.9248 -0.0356 -0.0871 179.961 179.9268 -0.0251 -179.9807 -0.0192 -0.0111 179.9505 -179.9722 -0.019 0.0581 -179.9886 179.1545 1.0939 1.1793 -176.8813 179.8097 0.4012 -2.0302 178.5612 0.3357 -179.0371 178.4265 -0.9463 1.3436 -179.2187 -179.2662 0.1715 179.7623 -1.0551 -0.847 178.3355 179.3516 0.224 -0.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:7,8,14,15,11,12,16,17,13,6,10,9,18,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5;s4;s7s9;s8s9;s4s6;s10;s10;s14;s15;s1s16s17;s7;s8;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.784978 0.000000 12.532062 2.162746 0.000000 5.565490 7.285520 6.982561 0.000000 12.051410 1.220823 1.220331 6.494224 0.000000 7.843994 4.949741 4.951873 2.395572 4.265192 0.000000 8.830438 4.127730 4.725211 3.631774 3.763534 1.407782 0.000000 8.405749 4.724575 4.132082 2.875177 3.764639 1.405500 2.436026 0.000000 10.586688 2.313363 2.313997 5.041185 1.479347 2.785846 2.412396 2.412216 0.000000 4.143541 8.671318 8.404582 1.424434 7.909516 3.739506 4.855433 4.286855 6.448885 0.000000 10.163526 2.736009 3.575621 4.802884 2.488749 2.427956 1.393080 2.810515 1.403926 6.117081 0.000000 9.796427 3.575558 2.739440 4.258501 2.489484 2.427473 2.810949 1.394108 1.403032 5.675629 2.445832 0.000000 6.407896 6.399820 6.414659 1.295596 5.749277 1.484463 2.487045 2.521036 4.269987 2.388394 3.772636 3.796157 0.000000 3.618420 9.351016 9.283330 2.512625 8.689165 4.439155 5.350984 5.210136 7.213089 1.412879 6.695719 6.584116 2.973140 0.000000 3.680699 9.550293 9.088019 2.394586 8.713124 4.757846 5.941324 5.050955 7.301417 1.411365 7.119143 6.393243 3.579219 2.446803 0.000000 2.343954 10.734632 10.642909 3.763950 10.068867 5.816467 6.715532 6.542890 8.592526 2.430440 8.070838 7.928100 4.346076 1.389053 2.821466 0.000000 2.434668 10.912634 10.476388 3.688781 10.093308 6.067506 7.199279 6.420552 8.670709 2.431614 8.429740 7.773854 4.785862 2.821008 1.393144 2.462104 0.000000 1.371213 11.428232 11.163190 4.195104 10.683710 6.488494 7.508909 7.038782 9.221170 2.774396 8.825698 8.428850 5.068064 2.403596 2.404011 1.407364 1.403576 0.000000 8.675019 4.789395 5.685900 3.940354 4.637465 2.172704 1.090482 3.426116 3.400966 4.947802 2.150752 3.901422 2.692965 5.214278 6.114361 6.517371 7.262331 7.413096 0.000000 7.875463 5.695592 4.807447 2.589058 4.649803 2.166394 3.425604 1.094944 3.409498 3.889766 3.905374 2.162757 2.738304 4.941016 4.456509 6.183802 5.807197 6.527803 4.327762 0.000000 10.981774 2.424637 3.904288 5.763969 2.694027 3.428347 2.171325 3.906043 2.167828 7.019851 1.095678 3.432799 4.657193 7.497703 8.057717 8.853113 9.336549 9.668185 2.494757 5.000932 0.000000 10.373103 3.907635 2.431364 4.947956 2.697301 3.427165 3.906678 2.171673 2.168171 6.328426 3.433757 1.095856 4.689913 7.319342 6.895694 8.620407 8.266836 9.018301 4.997136 2.508390 4.328462 0.000000 6.341466 6.757582 7.069138 2.142878 6.271513 2.187210 2.656272 3.444356 4.819798 2.739462 4.037957 4.597699 1.102308 2.806068 4.067865 4.133024 5.081098 5.082693 2.419382 3.785423 4.739227 5.568094 0.000000 4.488966 8.911484 9.012204 2.780399 8.336177 4.162224 4.890779 5.088980 6.876046 2.175679 6.239597 6.397356 2.766039 1.090145 3.435209 2.146800 3.911069 3.394764 4.646895 4.999215 6.964538 7.212072 2.282114 0.000000 4.587008 9.264166 8.639614 2.578209 8.366766 4.732019 5.963560 4.783966 7.025617 2.168867 7.006866 6.032130 3.820602 3.433227 1.093010 3.914311 2.161584 3.402578 6.283853 4.103649 7.981609 6.418631 4.525488 4.333159 0.000000 2.542222 11.378487 11.400458 4.675343 10.774394 6.540147 7.321546 7.354506 9.302714 3.430191 8.690586 8.719246 5.076302 2.171003 3.909708 1.088770 3.436956 2.163016 7.012865 7.060867 9.405205 9.450572 4.674430 2.501181 5.002635 0.000000 2.712893 11.648615 11.102349 4.551024 10.790918 6.908888 8.068464 7.141012 9.406440 3.419003 9.247999 8.449113 5.711505 3.906977 2.156913 3.445217 1.086008 2.172912 8.179504 6.453813 10.171689 8.855474 6.083768 4.997037 2.494599 4.329180 0.000000 0.989981 13.295320 12.940667 6.036094 12.518967 8.380821 9.422530 8.842279 11.072480 4.647471 10.724457 10.217568 6.990642 4.368401 3.897352 3.207412 2.518360 1.972394 9.326331 8.240743 11.573374 10.729648 7.033606 5.319244 4.636289 3.522552 2.372617 0.000000 2.1278767 0.1214431 0.1165737 -9.98546 -9.96818 -9.95671 -9.94755 -9.94000 -9.93502 -9.93336 -9.93166 -9.92623 -9.92463 -9.92367 -9.92225 -9.92001 -1.16985 -1.00077 -0.99928 -0.87539 -0.82231 -0.79396 -0.75049 -0.70884 -0.70594 -0.69465 -0.65350 -0.60322 -0.58115 -0.57430 -0.55023 -0.53013 -0.51724 -0.49998 -0.49736 -0.48525 -0.45878 -0.44645 -0.43493 -0.41999 -0.41728 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1.05222 1.06837 1.07836 1.15133 1.17155 1.18676 1.23426 1.25320 1.30228 1.33383 1.35609 1.43879 1.44926 1.49483 1.56789 1.71779 1.80183 22.23950 22.30318 22.50649 22.50887 22.55080 22.55533 22.58223 22.61170 22.64977 22.68832 22.70683 22.76551 22.77016 31.33828 31.54704 41.47235 41.50486 41.59677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81129 -18.79402 -18.79375 -14.21861 -14.01627 -9.98546 -9.96818 -9.95671 -9.94755 -9.94000 -9.93502 -9.93336 -9.93166 -9.92623 -9.92463 -9.92367 -9.92225 -9.92001 -1.16985 -1.00077 -0.99928 -0.87539 -0.82231 -0.79396 -0.75049 -0.70884 -0.70594 -0.69465 -0.65350 -0.60322 -0.58115 -0.57430 -0.55023 -0.53013 -0.51724 -0.49998 -0.49736 -0.48525 -0.45878 -0.44645 -0.43493 -0.41999 -0.41728 -0.41167 -0.40169 -0.40014 -0.38607 -0.37872 -0.36815 -0.35728 -0.34675 -0.33532 -0.32724 -0.31472 -0.29883 -0.27444 -0.25805 -0.25719 -0.25525 -0.25086 -0.23968 -0.22580 -0.20008 -0.12698 -0.08772 -0.06056 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85947 0.94736 0.88966 1.02227 1.27681 1.17289 0.24970 0.48931 0.37692 1.13260 0.85894 0.98159 0.90712 1.22138 1.07138 1.05804 0.34181 0.26671 0.34979 1.13260 0.85894 0.98186 0.90666 1.33321 0.98328 1.03412 0.40723 0.21420 0.33520 1.15971 0.83030 0.88302 0.75167 0.95846 1.00583 0.96978 -0.00790 0.26010 0.24983 1.15949 0.83052 0.90118 0.55884 1.03253 0.96947 0.98215 0.18709 0.07140 0.26871 1.17439 0.81386 0.76281 0.42665 0.91807 0.91010 0.77319 -0.12575 -0.24501 0.15184 1.17435 0.81402 0.75215 0.55410 0.92503 0.92457 0.77991 0.05430 0.14513 0.23506 1.17436 0.81398 0.75359 0.56638 0.93565 0.92317 0.76409 0.08342 0.13295 0.20160 1.17437 0.81396 0.76976 0.35045 0.78576 0.94539 0.85496 -0.04002 -0.17724 0.17750 1.17434 0.81411 0.76363 0.35805 0.84287 0.84355 0.91347 -0.04428 0.14449 -0.05021 1.17436 0.81402 0.75364 0.55911 0.94720 0.91484 0.76426 0.11657 0.12572 0.19946 1.17436 0.81401 0.75441 0.55452 0.93064 0.92876 0.76562 0.07391 0.15009 0.21481 1.17440 0.81401 0.76821 0.53458 0.90922 0.86432 0.81678 0.04182 0.25026 0.19575 1.17435 0.81407 0.75397 0.51480 0.93276 0.78762 0.91106 0.04303 0.21998 0.14079 1.17440 0.81401 0.75741 0.54279 0.92579 0.77968 0.90735 0.04497 0.20773 0.17639 1.17432 0.81408 0.74969 0.54318 0.92852 0.81306 0.90153 0.06669 0.22181 0.14573 1.17428 0.81414 0.74544 0.51898 0.93097 0.83136 0.89512 0.11002 0.23907 0.12577 1.17444 0.81401 0.78140 0.29303 0.76821 0.83547 0.94019 -0.01378 0.13769 -0.03091 0.51644 0.23907 0.50939 0.21090 0.50685 0.21005 0.50659 0.20994 0.51675 0.26809 0.51785 0.23883 0.51258 0.22663 0.51225 0.22686 0.51709 0.24930 0.48236 0.15775 -6.9615 0.8197 0.1623 7.0115 -124.9644 -100.5187 -97.6079 7.8111 -13.3843 -5.7515 -17.2674 7.1783 10.0891 7.8111 -13.3843 -5.7515 -394.8326 -3.1944 -12.6041 9.2008 -27.0269 66.0087 -20.4917 -3.0022 -9.1352 19.8080 -10971.6830 -455.4007 -356.3391 395.1189 -730.7132 41.5668 98.0724 1.3174 95.8243 -1824.3503 -1568.7441 -134.9472 -18.7115 -10.5883 14.0307 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 0 232.15069999999992 AuxInfo=1/0/N:7,8,14,15,11,12,16,17,13,6,10,9,18,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5;s4;s7s9;s8s9;s4s6;s10;s10;s14;s15;s1s16s17;s7;s8;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.967425 0.000000 12.711765 2.282785 0.000000 5.652359 7.412434 7.067406 0.000000 12.185340 1.293473 1.293079 6.551149 0.000000 7.939788 5.031461 5.029664 2.426650 4.291265 0.000000 8.936301 4.178770 4.801144 3.704476 3.773974 1.424308 0.000000 8.533028 4.806112 4.178942 2.892755 3.777091 1.426242 2.458407 0.000000 10.717383 2.379825 2.379026 5.098100 1.479695 2.811570 2.422663 2.426922 0.000000 4.238004 8.778018 8.482886 1.416422 7.953376 3.752075 4.899784 4.306614 6.491535 0.000000 10.289539 2.773808 3.651556 4.886129 2.491972 2.461812 1.405777 2.841612 1.412962 6.175698 0.000000 9.935020 3.656685 2.777119 4.294329 2.496577 2.457194 2.834891 1.402534 1.416700 5.708826 2.474788 0.000000 6.504070 6.468066 6.474532 1.313179 5.761749 1.470625 2.501651 2.524576 4.282068 2.398304 3.797862 3.808156 0.000000 3.689323 9.400952 9.390243 2.529319 8.718781 4.440727 5.311872 5.293701 7.241864 1.430274 6.682656 6.663955 2.984027 0.000000 3.741894 9.751308 9.190311 2.410064 8.818556 4.820188 6.085925 5.061734 7.403125 1.422387 7.276548 6.434184 3.623517 2.450314 0.000000 2.396970 10.802263 10.765061 3.792275 10.115783 5.834846 6.699230 6.636239 8.638492 2.463433 8.077794 8.021261 4.373633 1.402837 2.825618 0.000000 2.477055 11.112952 10.594998 3.718499 10.206140 6.133300 7.333048 6.456883 8.778484 2.464373 8.580320 7.835441 4.837586 2.831900 1.406364 2.460559 0.000000 1.400415 11.587453 11.311981 4.252431 10.790135 6.556578 7.592740 7.133133 9.324479 2.839120 8.929361 8.535280 5.134395 2.439857 2.438171 1.417782 1.417580 0.000000 8.760118 4.838615 5.773512 4.018782 4.657402 2.183803 1.096494 3.451346 3.419513 4.992086 2.168396 3.931364 2.709345 5.117034 6.290106 6.446951 7.417484 7.480757 0.000000 7.991108 5.788671 4.859941 2.552575 4.674627 2.167292 3.438315 1.093822 3.432128 3.877208 3.934987 2.181849 2.719112 5.055111 4.374498 6.302806 5.775014 6.605604 4.339266 0.000000 11.110396 2.425520 3.971212 5.859205 2.687157 3.464248 2.191816 3.934065 2.169307 7.089373 1.092936 3.453621 4.691438 7.465725 8.248423 8.841771 9.516706 9.777043 2.528713 5.027642 0.000000 10.533667 3.974789 2.428253 4.984377 2.690341 3.460225 3.927456 2.187533 2.171034 6.370405 3.451997 1.093095 4.708572 7.439572 6.917684 8.754515 8.319189 9.143306 5.023946 2.550559 4.334599 0.000000 6.371390 6.834617 7.169312 2.133700 6.309668 2.191724 2.663055 3.487789 4.855807 2.703966 4.066801 4.648094 1.109907 2.746503 4.067602 4.091214 5.078575 5.082967 2.398107 3.812169 4.772910 5.628620 0.000000 4.552301 8.910447 9.134341 2.812228 8.348694 4.153757 4.777241 5.214972 6.888707 2.198065 6.163125 6.506549 2.777399 1.095792 3.449894 2.156290 3.927196 3.426425 4.418166 5.193290 6.842634 7.381447 2.214409 0.000000 4.650000 9.512511 8.723972 2.576809 8.489650 4.803240 6.161501 4.743923 7.142932 2.162028 7.216565 6.038542 3.860052 3.432804 1.094138 3.919420 2.181274 3.438822 6.539056 3.902194 8.243582 6.375665 4.534785 4.344193 0.000000 2.585288 11.400035 11.525539 4.705108 10.800711 6.544834 7.254077 7.466147 9.329489 3.463995 8.648139 8.824109 5.097372 2.184075 3.918949 1.093887 3.440752 2.166929 6.860543 7.224294 9.325143 9.612855 4.623501 2.503143 5.012787 0.000000 2.747599 11.892363 11.220481 4.584746 10.926619 6.990689 8.246088 7.162513 9.535137 3.456385 9.442809 8.502375 5.773818 3.929270 2.174928 3.456707 1.097376 2.189188 8.397380 6.378328 10.410983 8.882121 6.097780 5.024492 2.519606 4.346032 0.000000 0.989605 13.493743 13.096284 6.101207 12.649165 8.466708 9.546617 8.932112 11.197836 4.720245 10.868030 10.324833 7.071353 4.420652 3.940011 3.244183 2.546510 1.986538 9.450721 8.295281 11.734335 10.844823 7.053123 5.368034 4.682915 3.559699 2.394818 0.000000 2.0906358 0.1193924 0.1133318 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= 187 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6737 LenP2D= 22283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.024477317498 -835.085920409973 -0.061443092475 -828.998450047751 6.087470362221 -835.109718989581 -6.111268941829 -835.168640179946 -0.058921190366 -835.357864513140 -0.189224333193 -835.381005030752 -0.023140517613 -835.384877777513 -0.003872746760 -835.387567206496 -0.002689428984 -835.389633715213 -0.002066508717 -835.390223222444 -0.000589507231 -835.390555345835 -0.000332123391 -835.390604985264 -0.000049639428 -835.390608751958 -0.000003766694 -835.390599450678 0.000009301280 -835.390599001179 0.000000449499 -835.390599666986 -0.000000665808 -835.390599692600 -0.000000025614 -835.390599706111 -0.000000013511 -835.390599706811 -0.000000000700 -835.390599706945 -0.000000000134 -835.390599706966 -0.000000000021 -835.390599706976 -0.000000000010 -835.390599707 23 8.324579710118e+02 -4.189815290187e+03 1.402043739292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73886023e+00 3.22495826e-01 6.38524398e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026270468 -0.000216287 0.000941107 0.055604833 0.075787795 -0.023051603 0.029010619 -0.086923095 0.031837253 -0.015521976 -0.003724926 0.005296566 -0.069815822 0.009452336 -0.007506001 -0.018642947 0.007263329 -0.006351175 0.000341451 0.003442368 -0.003458110 -0.003446697 -0.010837062 0.005485047 -0.007727506 0.002608653 -0.001165013 0.016696193 -0.005918922 0.004770205 0.012660919 0.009404183 -0.002111785 0.005600407 -0.011390344 0.004744489 0.021669035 -0.001095004 -0.001164242 0.005476279 0.003612911 -0.004781910 0.003171311 -0.003634058 0.004494184 0.000001805 0.001028195 -0.001457918 0.000670668 0.000430628 0.000878010 0.000488161 0.002237364 -0.003035014 -0.002157835 0.002766686 -0.001440770 -0.001182555 0.002004227 -0.000956822 0.000188311 -0.001858614 0.000791370 0.000646543 0.001764898 -0.000890950 -0.005142428 0.004595407 -0.000074757 0.002102701 0.000574064 -0.003227069 0.002539042 0.000005750 -0.001183191 -0.002542571 0.000514168 -0.001731880 -0.004601722 -0.002375588 0.005320127 0.000184249 0.000480937 -0.000970148 0.086923095 0.017929531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.408832051551 -835.408894613154 -0.000062561602 -835.408893770759 0.000000842394 -835.408895047593 -0.000001276834 -835.408895035723 0.000000011870 -835.408895158098 -0.000000122375 -835.408895174787 -0.000000016689 -835.408895174847 -0.000000000060 -835.408895174898 -0.000000000050 -835.408895174911 -0.000000000013 -835.408895175 10 8.315247098341e+02 -4.162345344088e+03 1.388903780668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815940 -18.796674 -18.796489 -14.207351 -14.021050 -9.992651 -9.977538 -9.962042 -9.955231 -9.947775 -9.941013 -9.938953 -9.938722 -9.931656 -9.931530 -9.931437 -9.928493 -9.927398 -1.104992 -0.994302 -0.949589 -0.875006 -0.819216 -0.791626 -0.749555 -0.709114 -0.704315 -0.695683 -0.656162 -0.603930 -0.583410 -0.575751 -0.552513 -0.530548 -0.516006 -0.496077 -0.485299 -0.465111 -0.459877 -0.442955 -0.435828 -0.420072 -0.414616 -0.412275 -0.404079 -0.399148 -0.385164 -0.382066 -0.369363 -0.360775 -0.346640 -0.338979 -0.329626 -0.318152 -0.300772 -0.266797 -0.258990 -0.255937 -0.253900 -0.251649 -0.234941 -0.228415 -0.204252 -0.141737 -0.099748 -0.065865 -0.060400 -0.036309 -0.002113 0.014079 0.057483 0.071045 0.081122 0.086558 0.093509 0.101141 0.121045 0.124978 0.137214 0.139631 0.142074 0.146483 0.151005 0.162728 0.172582 0.179297 0.188743 0.196384 0.209662 0.222021 0.233202 0.247763 0.250185 0.256525 0.273562 0.282196 0.293883 0.295222 0.302856 0.309078 0.313568 0.314678 0.324949 0.326317 0.334757 0.336180 0.339535 0.348734 0.351913 0.358139 0.361415 0.369934 0.376220 0.379886 0.384362 0.395296 0.397538 0.405561 0.409289 0.410432 0.422341 0.433036 0.444962 0.452732 0.473750 0.479576 0.480224 0.487085 0.520196 0.529106 0.538249 0.551653 0.557953 0.578415 0.595448 0.604139 0.609469 0.616663 0.629414 0.640573 0.648524 0.672587 0.675319 0.683623 0.688751 0.694077 0.697889 0.713530 0.736210 0.788940 0.819015 0.834117 0.858478 0.871809 0.888560 0.890433 0.908988 0.919820 0.931839 0.945687 0.955551 0.990465 1.011696 1.025138 1.038194 1.052322 1.064393 1.078854 1.149260 1.165334 1.189278 1.237624 1.255013 1.297716 1.352536 1.375681 1.430571 1.440065 1.505300 1.544949 1.706716 1.742941 22.235221 22.302341 22.492393 22.503893 22.547527 22.549005 22.572772 22.600554 22.653442 22.673001 22.701346 22.745379 22.751676 31.346030 31.542647 41.451730 41.496106 41.556154 29.116758 29.116857 29.116968 22.046872 22.045367 15.957365 15.954758 15.954153 15.956041 15.954105 15.954119 15.954455 15.954214 15.954140 15.954525 15.955077 15.954627 15.954558 2.493257 2.586847 2.817602 1.903616 1.579812 1.610944 1.803682 1.636836 1.622895 1.821866 1.928375 1.757116 1.469791 1.670516 1.817717 1.499520 1.382556 1.963907 1.616715 1.700926 1.619948 2.088344 1.498519 1.333889 1.754152 1.449991 1.210444 1.207627 1.311171 1.542701 1.196823 1.605129 1.506287 1.585234 1.406060 1.815762 1.415461 2.144945 1.533006 1.458149 2.372156 1.141223 2.586393 1.772403 1.667084 2.244248 1.926116 1.409277 1.385497 1.774811 1.819660 1.482240 2.504431 1.447553 1.764448 1.354174 1.829791 2.010840 1.695134 1.376942 1.533908 1.459119 1.433395 1.710226 1.827917 1.900518 1.293243 2.240981 1.776911 1.135891 1.517720 1.859728 1.508770 1.797473 1.836378 1.348974 1.395495 1.438959 1.380859 1.415575 2.152223 1.349283 1.767835 1.368986 1.359549 1.333398 1.928962 1.393140 1.871075 1.964560 1.771951 1.874747 1.560675 1.543995 2.007863 1.812043 1.516238 1.971128 1.529214 2.313545 2.116450 2.158072 2.140915 2.333092 1.820237 1.832126 1.728086 1.878877 2.130154 2.086546 2.563452 2.230140 2.013811 2.552880 2.371468 2.266720 3.302792 3.352557 2.161637 2.452907 2.231827 1.973523 2.936020 2.390524 2.585947 2.543999 2.480408 2.295455 2.141170 2.293658 2.309965 2.263841 2.367758 2.863612 2.535438 2.594702 2.751161 2.795035 2.749241 2.771691 2.788624 2.917298 2.825478 2.922552 2.915413 3.075930 2.997668 2.819441 2.900797 2.858188 2.540002 2.686906 2.579607 2.626611 2.770058 2.682225 2.780590 3.979234 3.000185 2.956883 3.917812 4.823511 5.048698 5.360063 57.410733 57.409864 57.413400 57.408628 57.406707 57.406999 57.401606 57.391932 57.391759 57.397270 57.399368 57.381702 57.381809 80.066758 80.067490 105.851893 105.845590 105.838804 8.315247098341D+02 PT2210.300S 2017-11-27T18:05:07.000+01:00 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.416665 -0.189365 -0.187291 -0.060804 0.038636 0.439867 -0.358612 -0.349202 0.345098 0.239979 -0.369181 -0.361139 -0.369341 -0.292417 -0.330519 -0.358596 -0.385153 0.300255 0.244494 0.279713 0.283106 0.283468 0.215163 0.243322 0.260792 0.260898 0.233607 0.359888 0.00000 -9.99265 -9.97754 -9.96204 -9.95523 -9.94777 -9.94101 -9.93895 -9.93872 -9.93166 -9.93153 -9.93144 -9.92849 -9.92740 -1.10499 -0.99430 -0.94959 -0.87501 -0.81922 -0.79163 -0.74955 -0.70911 -0.70431 -0.69568 -0.65616 -0.60393 -0.58341 -0.57575 -0.55251 -0.53055 -0.51601 -0.49608 -0.48530 -0.46511 -0.45988 -0.44296 -0.43583 -0.42007 -0.41462 -0.41227 -0.40408 -0.39915 -0.38516 -0.38207 -0.36936 -0.36078 -0.34664 -0.33898 -0.32963 -0.31815 -0.30077 -0.26680 -0.25899 -0.25594 -0.25390 -0.25165 -0.23494 -0.22841 -0.20425 -0.14174 -0.09975 -0.06587 -0.06040 -0.03631 -0.00211 0.01408 0.05748 0.07104 0.08112 0.08656 0.09351 0.10114 0.12104 0.12498 0.13721 0.13963 0.14207 0.14648 0.15100 0.16273 0.17258 0.17930 0.18874 0.19638 0.20966 0.22202 0.23320 0.24776 0.25018 0.25653 0.27356 0.28220 0.29388 0.29522 0.30286 0.30908 0.31357 0.31468 0.32495 0.32632 0.33476 0.33618 0.33954 0.34873 0.35191 0.35814 0.36141 0.36993 0.37622 0.37989 0.38436 0.39530 0.39754 0.40556 0.40929 0.41043 0.42234 0.43304 0.44496 0.45273 0.47375 0.47958 0.48022 0.48709 0.52020 0.52911 0.53825 0.55165 0.55795 0.57842 0.59545 0.60414 0.60947 0.61666 0.62941 0.64057 0.64852 0.67259 0.67532 0.68362 0.68875 0.69408 0.69789 0.71353 0.73621 0.78894 0.81901 0.83412 0.85848 0.87181 0.88856 0.89043 0.90899 0.91982 0.93184 0.94569 0.95555 0.99047 1.01170 1.02514 1.03819 1.05232 1.06439 1.07885 1.14926 1.16533 1.18928 1.23762 1.25501 1.29772 1.35254 1.37568 1.43057 1.44007 1.50530 1.54495 1.70672 1.74294 22.23522 22.30234 22.49239 22.50389 22.54753 22.54900 22.57277 22.60055 22.65344 22.67300 22.70135 22.74538 22.75168 31.34603 31.54265 41.45173 41.49611 41.55615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85943 0.94969 0.89817 1.00790 1.24532 1.20068 0.25865 0.45882 0.40928 1.13276 0.85883 0.99084 0.93108 1.20013 1.04580 1.03979 0.36229 0.30569 0.34645 1.13276 0.85883 0.99112 0.93089 1.32310 0.95221 1.01010 0.42783 0.25472 0.33018 1.15970 0.83033 0.88103 0.75182 0.95256 1.05151 0.92716 -0.01300 0.25953 0.26368 1.15966 0.83047 0.89453 0.64650 1.00397 0.94763 0.95655 0.17360 0.12024 0.24189 1.17441 0.81387 0.76206 0.44088 0.91576 0.87723 0.79763 -0.12917 -0.18102 0.06157 1.17438 0.81403 0.75190 0.56900 0.92002 0.88778 0.80349 0.05808 0.16114 0.21438 1.17438 0.81399 0.75367 0.58049 0.93413 0.88287 0.79195 0.08352 0.14915 0.19413 1.17441 0.81400 0.77012 0.36064 0.77573 0.92236 0.87008 -0.07179 -0.09804 0.10380 1.17436 0.81413 0.76368 0.36610 0.84455 0.85645 0.88697 -0.04604 0.08236 0.02055 1.17438 0.81403 0.75437 0.56856 0.94395 0.87874 0.79255 0.11639 0.13637 0.18612 1.17438 0.81402 0.75494 0.56301 0.92616 0.89242 0.79554 0.07332 0.16118 0.19671 1.17441 0.81403 0.76678 0.54150 0.91013 0.88167 0.79139 0.03087 0.24309 0.21775 1.17438 0.81408 0.75366 0.52848 0.92409 0.81015 0.87867 0.05201 0.19672 0.15980 1.17442 0.81402 0.75770 0.55385 0.91898 0.81514 0.86565 0.04106 0.19810 0.19345 1.17435 0.81410 0.74995 0.55107 0.92004 0.83372 0.87377 0.05796 0.20139 0.16485 1.17432 0.81416 0.74535 0.53134 0.92295 0.84370 0.86986 0.10517 0.19879 0.15283 1.17449 0.81404 0.77890 0.32171 0.75914 0.85927 0.90064 -0.01179 0.09214 0.03005 0.51367 0.24834 0.50905 0.20621 0.50658 0.20646 0.50653 0.20723 0.51483 0.27474 0.51535 0.24750 0.51184 0.22931 0.51027 0.23367 0.51240 0.26017 0.48297 0.15637 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.420248 -0.213667 -0.211733 -0.064321 0.024974 0.466783 -0.354202 -0.358280 0.378695 0.236893 -0.365462 -0.351687 -0.371625 -0.292041 -0.332368 -0.341192 -0.358474 0.281433 0.237994 0.284745 0.286956 0.286248 0.210424 0.237145 0.258850 0.256067 0.227435 0.360659 0.00000 -3.00577764e+00 2.88508758e-01 8.57352932e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6399 0.7333 0.2179 7.6781 -128.6365 -99.8814 -99.3841 10.5314 -11.7369 -7.5378 -19.3358 9.4193 9.9166 10.5314 -11.7369 -7.5378 -438.4701 -4.2114 -13.4156 1.4593 -41.9235 62.5985 -12.7877 -2.7157 -8.6298 23.8248 -11403.2725 -477.4397 -374.8139 567.8711 -617.3518 43.6820 124.1995 23.9834 130.0027 -1822.1345 -1676.3330 -122.4289 -21.2054 -6.7994 19.8174 0 -835.4088952 6.696E-9 2.735E-5 -14.3757296,7.0029951,7.3727345,7.8298087,-8.7261009,-5.6041598 C01 [X(C13H10N2O3)] -3.0057776 0.2885088 0.0857353 @ -0.000018649 0.000009277 -0.000012877 -0.000016298 -0.000008499 0.000006807 -0.000014085 0.000012864 -0.000003763 -0.000021933 -0.000018756 -0.000000314 0.000109783 -0.000015603 0.000006981 0.000018272 -0.000004844 0.000004509 -0.000021334 -0.000009599 0.000000776 -0.000004005 0.000011339 0.000005714 -0.000176925 0.000019062 -0.000009218 0.000019922 0.000019848 -0.000016338 0.000064463 -0.000001968 -0.000008572 0.000062089 -0.000012635 0.000009968 -0.000010520 0.000018843 -0.000009896 0.000026173 -0.000003350 0.000005774 -0.000007476 0.000003560 0.000004070 -0.000023845 -0.000009711 0.000003147 -0.000021440 0.000001019 0.000007076 0.000051177 -0.000003991 -0.000000069 -0.000006040 -0.000008310 -0.000003029 -0.000008347 0.000004693 -0.000000709 0.000000917 -0.000010070 0.000001103 -0.000002947 0.000008758 0.000003718 -0.000007666 -0.000005731 -0.000000276 -0.000001363 -0.000001726 -0.000000958 -0.000001410 0.000004138 0.000002131 0.000007233 -0.000002991 -0.000001339 0.000008417 0.000006789 -0.000004421 -0.000004162 -0.000002405 0.000010007 232.15069999999992 AuxInfo=1/0/N:7,8,14,15,11,12,16,17,13,6,10,9,18,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5;s4;s7s9;s8s9;s4s6;s10;s10;s14;s15;s1s16s17;s7;s8;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219808 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:7,8,14,15,11,12,16,17,13,6,10,9,18,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5;s4;s7s9;s8s9;s4s6;s10;s10;s14;s15;s1s16s17;s7;s8;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2253.inp" -scrdir="/scratch/" chk=000219808-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219808 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000206 0.000037 0.065103 0.024226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.279858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.5079527053 200 472 200 63 63 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 28 28 28 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 0 232.15069999999992 AuxInfo=1/0/N:7,8,14,15,11,12,16,17,13,6,10,9,18,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5;s4;s7s9;s8s9;s4s6;s10;s10;s14;s15;s1s16s17;s7;s8;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.967425 0.000000 12.711765 2.282785 0.000000 5.652360 7.412434 7.067406 0.000000 12.185341 1.293473 1.293079 6.551150 0.000000 7.939788 5.031461 5.029664 2.426650 4.291266 0.000000 8.936301 4.178770 4.801144 3.704476 3.773974 1.424309 0.000000 8.533028 4.806112 4.178942 2.892755 3.777091 1.426242 2.458407 0.000000 10.717383 2.379826 2.379026 5.098100 1.479696 2.811570 2.422662 2.426921 0.000000 4.238004 8.778018 8.482886 1.416422 7.953376 3.752075 4.899784 4.306614 6.491535 0.000000 10.289540 2.773807 3.651555 4.886129 2.491971 2.461813 1.405777 2.841612 1.412961 6.175698 0.000000 9.935021 3.656684 2.777118 4.294330 2.496577 2.457195 2.834892 1.402534 1.416700 5.708827 2.474788 0.000000 6.504070 6.468066 6.474532 1.313179 5.761750 1.470625 2.501651 2.524577 4.282067 2.398304 3.797863 3.808157 0.000000 3.689324 9.400952 9.390243 2.529319 8.718781 4.440727 5.311872 5.293701 7.241863 1.430274 6.682656 6.663955 2.984027 0.000000 3.741894 9.751308 9.190311 2.410065 8.818556 4.820188 6.085925 5.061734 7.403125 1.422386 7.276548 6.434184 3.623517 2.450315 0.000000 2.396971 10.802263 10.765061 3.792275 10.115783 5.834845 6.699229 6.636238 8.638491 2.463433 8.077794 8.021261 4.373633 1.402837 2.825617 0.000000 2.477055 11.112951 10.594998 3.718499 10.206140 6.133299 7.333047 6.456883 8.778483 2.464373 8.580320 7.835441 4.837586 2.831900 1.406364 2.460559 0.000000 1.400415 11.587453 11.311981 4.252431 10.790135 6.556577 7.592740 7.133133 9.324479 2.839120 8.929362 8.535281 5.134395 2.439857 2.438171 1.417782 1.417580 0.000000 8.760119 4.838615 5.773512 4.018782 4.657402 2.183804 1.096494 3.451346 3.419512 4.992087 2.168397 3.931365 2.709345 5.117034 6.290107 6.446951 7.417484 7.480757 0.000000 7.991109 5.788671 4.859941 2.552576 4.674627 2.167292 3.438315 1.093822 3.432127 3.877209 3.934987 2.181849 2.719113 5.055111 4.374499 6.302806 5.775014 6.605604 4.339267 0.000000 11.110396 2.425521 3.971212 5.859204 2.687157 3.464248 2.191816 3.934065 2.169307 7.089373 1.092936 3.453621 4.691437 7.465724 8.248423 8.841770 9.516706 9.777043 2.528712 5.027642 0.000000 10.533668 3.974788 2.428252 4.984377 2.690341 3.460225 3.927456 2.187534 2.171034 6.370406 3.451997 1.093095 4.708573 7.439572 6.917685 8.754515 8.319189 9.143307 5.023946 2.550559 4.334599 0.000000 6.371391 6.834617 7.169312 2.133700 6.309668 2.191724 2.663055 3.487789 4.855806 2.703967 4.066802 4.648094 1.109907 2.746503 4.067603 4.091214 5.078575 5.082968 2.398107 3.812169 4.772909 5.628620 0.000000 4.552301 8.910447 9.134341 2.812228 8.348695 4.153757 4.777241 5.214972 6.888706 2.198066 6.163126 6.506549 2.777399 1.095791 3.449894 2.156290 3.927196 3.426425 4.418167 5.193290 6.842633 7.381447 2.214409 0.000000 4.650000 9.512511 8.723972 2.576810 8.489650 4.803240 6.161501 4.743924 7.142932 2.162028 7.216566 6.038543 3.860053 3.432805 1.094138 3.919420 2.181274 3.438822 6.539056 3.902194 8.243582 6.375666 4.534785 4.344194 0.000000 2.585289 11.400035 11.525538 4.705107 10.800711 6.544833 7.254076 7.466146 9.329488 3.463995 8.648139 8.824109 5.097371 2.184074 3.918949 1.093886 3.440752 2.166928 6.860543 7.224294 9.325142 9.612855 4.623501 2.503142 5.012787 0.000000 2.747600 11.892362 11.220481 4.584746 10.926619 6.990688 8.246087 7.162512 9.535137 3.456384 9.442809 8.502375 5.773818 3.929271 2.174928 3.456707 1.097377 2.189189 8.397380 6.378328 10.410982 8.882121 6.097780 5.024492 2.519606 4.346032 0.000000 0.989605 13.493743 13.096284 6.101208 12.649166 8.466708 9.546617 8.932112 11.197836 4.720244 10.868030 10.324834 7.071353 4.420652 3.940011 3.244183 2.546510 1.986539 9.450721 8.295282 11.734335 10.844823 7.053124 5.368034 4.682915 3.559699 2.394819 0.000000 C13H10N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:7,8,14,15,11,12,16,17,13,6,10,9,18,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:28OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5;s4;s7s9;s8s9;s4s6;s10;s10;s14;s15;s1s16s17;s7;s8;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0906358 0.1193924 0.1133318 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= 8256 NPrTT= 43186 LenC2= 6737 LenP2D= 22283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 186 187 187 187 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.031940713938 -835.094232132373 -0.062291418434 -828.930964696450 6.163267435923 -835.074579534140 -6.143614837690 -834.689750728191 0.384828805949 -835.394289217659 -0.704538489469 -835.401905914818 -0.007616697159 -835.406777220730 -0.004871305911 -835.407944388194 -0.001167167465 -835.408764740081 -0.000820351886 -835.408811964085 -0.000047224005 -835.408819934356 -0.000007970270 -835.408884416836 -0.000064482480 -835.408865626345 0.000018790491 -835.408887544104 -0.000021917759 -835.408888530911 -0.000000986807 -835.408888526024 0.000000004887 -835.408888607146 -0.000000081122 -835.408888617670 -0.000000010524 -835.408888618480 -0.000000000811 -835.408888618578 -0.000000000098 -835.408888618604 -0.000000000025 -835.408888619 22 8.315246677069e+02 -4.162345188450e+03 1.388903679419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083758. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 2.99D+03 4.65D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 6.12D+02 6.57D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.68D+00 1.46D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.64D-03 6.08D-03. 74 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 3.20D-07 6.36D-05. 18 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 4.99D-11 1.52D-06. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 1.11D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 488.177 -8.707 162.904 -0.125 0.456 65.390 1051.497 -37.896 417.374 4.452 -7.977 100.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385S 2017-11-27T18:11:00.000+01:00 -18.81594 -18.79667 -18.79649 -14.20735 -14.02105 -9.99266 -9.97754 -9.96204 -9.95523 -9.94777 -9.94101 -9.93895 -9.93872 -9.93166 -9.93153 -9.93144 -9.92850 -9.92740 -1.10499 -0.99430 -0.94959 -0.87501 -0.81921 -0.79163 -0.74956 -0.70912 -0.70432 -0.69568 -0.65616 -0.60393 -0.58341 -0.57575 -0.55251 -0.53055 -0.51601 -0.49608 -0.48530 -0.46511 -0.45988 -0.44296 -0.43583 -0.42007 -0.41462 -0.41228 -0.40408 -0.39915 -0.38517 -0.38207 -0.36936 -0.36078 -0.34664 -0.33898 -0.32963 -0.31815 -0.30077 -0.26680 -0.25899 -0.25594 -0.25390 -0.25165 -0.23494 -0.22842 -0.20425 -0.14174 -0.09975 -0.06587 -0.06040 -0.03631 -0.00212 0.01408 0.05749 0.07104 0.08112 0.08655 0.09351 0.10114 0.12104 0.12498 0.13721 0.13963 0.14206 0.14648 0.15101 0.16272 0.17257 0.17930 0.18874 0.19636 0.20965 0.22202 0.23320 0.24775 0.25017 0.25649 0.27353 0.28217 0.29388 0.29520 0.30287 0.30908 0.31357 0.31466 0.32496 0.32631 0.33476 0.33619 0.33954 0.34873 0.35192 0.35815 0.36142 0.36994 0.37622 0.37989 0.38436 0.39531 0.39755 0.40555 0.40929 0.41044 0.42234 0.43303 0.44497 0.45275 0.47378 0.47959 0.48024 0.48711 0.52020 0.52911 0.53824 0.55166 0.55796 0.57844 0.59546 0.60415 0.60946 0.61668 0.62944 0.64058 0.64853 0.67260 0.67532 0.68363 0.68877 0.69408 0.69790 0.71356 0.73622 0.78893 0.81901 0.83412 0.85849 0.87181 0.88856 0.89042 0.90899 0.91981 0.93182 0.94568 0.95555 0.99043 1.01169 1.02515 1.03817 1.05231 1.06438 1.07886 1.14922 1.16531 1.18925 1.23763 1.25501 1.29768 1.35253 1.37568 1.43059 1.44007 1.50530 1.54493 1.70673 1.74294 22.23522 22.30234 22.49239 22.50389 22.54753 22.54900 22.57277 22.60055 22.65344 22.67299 22.70135 22.74538 22.75167 31.34603 31.54264 41.45173 41.49610 41.55616 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.420241 -0.213674 -0.211744 -0.064354 0.024978 0.466796 -0.354149 -0.358363 0.378736 0.236949 -0.365502 -0.351690 -0.371675 -0.292012 -0.332432 -0.341252 -0.358395 0.281388 0.237982 0.284781 0.286977 0.286243 0.210466 0.237144 0.258867 0.256083 0.227426 0.360668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.059573 -0.213674 -0.211744 -0.064354 0.024978 0.466796 -0.116167 -0.073582 0.378736 0.236949 -0.078525 -0.065447 -0.161210 -0.054868 -0.073565 -0.085169 -0.130969 0.281388 0.00000 3.00795553e+00 1.59859943e-01 -2.25678812e-01 4.88176663e+02 -8.70681958e+00 1.62903736e+02 -1.24873866e-01 4.55815318e-01 6.53896431e+01 -7.0975 -3.2179 -0.0004 -0.0002 0.0004 1.4949 25.8585 32.7843 48.1239 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 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 25.7320 32.7821 48.1068 67.0334 85.0619 140.8126 171.8463 196.4585 208.6271 279.4464 306.4750 372.7512 387.4256 390.5941 393.6899 412.6669 416.9475 471.8356 491.1082 511.0170 528.5622 535.0236 623.8906 634.8096 652.4168 667.0368 721.2046 745.4428 759.3230 782.1173 806.8867 830.8466 831.5089 849.1087 864.2023 875.6133 946.5487 955.9340 964.1117 992.9604 994.5739 1000.8433 1013.3207 1091.7103 1100.2161 1105.6554 1142.0861 1157.3280 1170.8291 1186.4777 1215.6794 1243.6293 1261.6882 1290.8937 1306.5236 1347.8096 1364.9390 1383.2028 1411.6220 1419.4680 1436.2051 1476.9243 1498.1805 1555.9095 1574.9012 1588.7533 1612.3631 1629.0410 2958.1066 3123.0216 3134.6983 3136.9778 3164.7536 3168.4761 3173.1326 3183.7444 3186.7028 3579.9165 4.5143 7.7623 7.3982 6.8473 6.9648 6.3856 5.5549 5.9051 6.7523 5.5196 4.1006 4.7037 1.6236 2.2494 8.0046 2.9473 3.0082 4.7230 3.5160 6.2223 6.9759 2.5950 7.1378 6.9390 7.3250 4.6996 3.7757 4.2383 7.1673 7.1904 1.2680 2.6390 2.7671 1.3432 3.8640 1.5122 1.3630 1.3910 1.5655 1.4953 2.4005 2.9387 1.3488 3.3570 1.4055 1.3304 1.3965 1.5594 1.2906 1.8682 5.3095 2.1651 2.4683 1.3346 1.4332 2.7492 3.7986 3.7796 4.6844 4.3161 3.8918 2.4867 2.8439 6.2787 6.2754 6.9350 6.4798 6.5206 1.0859 1.0901 1.0904 1.0889 1.0892 1.0948 1.0960 1.0945 1.0964 1.0661 0.0018 0.0049 0.0101 0.0181 0.0297 0.0746 0.0967 0.1343 0.1732 0.2540 0.2269 0.3851 0.1436 0.2022 0.7310 0.2957 0.3081 0.6195 0.4996 0.9574 1.1483 0.4377 1.6369 1.6475 1.8370 1.2320 1.1571 1.3876 2.4348 2.5915 0.4864 1.0733 1.1272 0.5706 1.7003 0.6831 0.7195 0.7489 0.8573 0.8687 1.3990 1.7343 0.8160 2.3573 1.0024 0.9582 1.0733 1.2306 1.0424 1.5495 4.6232 1.9729 2.3150 1.3103 1.4414 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