Gaussian 09 GINC-KIMIK2029 CBGUSER 000246848 EM64L-G09RevD.01 29-Jan-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 196.12189999999993 0 1 AuxInfo=1/0/N:10,11,15,9,8,12,14,13,7,6,4,5,3,2,1/E:(1,2)/CRV:3.2,6.3,7.3,8.3,10.1,13.2,14.1,15.1/rA:27O1O1N2NNN1CCCCCC3C3C3C2HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s3s4s8;s1s3s9;s2s5s8;s6s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2481.inp" -scrdir="/scratch/" chk=000246848.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 000246848 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 12 13 12 24 25 14 26 27 15 8 9 10 11 12 14 16 13 15 17 18 19 20 21 22 23 1.2003 1.2166 1.3119 1.4277 1.3937 1.0178 1.0076 1.3969 1.0136 1.0048 1.1553 1.5719 1.5626 1.5319 1.5325 1.528 1.5267 1.12 1.5493 1.4503 1.1401 1.1007 1.0941 1.0985 1.1004 1.0977 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 24 14 14 26 8 8 8 9 9 10 7 7 7 12 12 14 7 7 7 13 13 15 7 7 7 18 18 19 7 7 7 21 21 22 3 3 4 1 1 3 2 2 5 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 24 25 25 26 27 27 9 10 11 10 11 11 12 14 16 14 16 16 13 15 17 15 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 8 8 3 9 9 5 8 8 122.8985 117.3446 119.4361 114.7238 118.5108 123.0811 115.3214 107.9968 109.5074 108.7827 110.0287 110.5522 109.9329 110.5336 111.151 106.5703 108.3 109.0541 111.2221 111.4263 111.4204 108.0112 111.4044 105.9804 108.3413 111.1645 112.3125 112.564 106.4182 105.9304 108.0554 111.2798 112.9442 112.2667 106.138 106.4585 107.3329 118.5577 125.4664 115.8608 120.7644 123.5833 115.5978 120.066 124.219 115.621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 6 6 15 15 9 9 18 18 -1 -2 178.9845 estimate D2E/DX2|estimate D2E/DX2 180.6201 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 D63 D64 D65 D66 13 13 12 12 24 24 25 25 26 26 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 14 14 16 16 7 7 12 12 16 16 7 7 15 15 17 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 13 13 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 4 8 1 9 3 8 3 8 2 8 2 8 12 14 16 12 14 16 12 14 16 13 15 17 13 15 17 13 15 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 4 3 4 3 4 2 5 2 5 2 5 1 3 1 3 1 3 175.7656 -0.1611 -171.9429 10.6484 9.3675 -174.3187 155.7206 -27.9655 7.0419 -176.3367 166.2272 -17.1514 -46.4033 73.89 -164.7732 -166.2132 -45.9199 75.4169 73.6207 -166.0859 -44.7491 57.7276 -177.1669 -58.2856 177.2083 -57.6862 61.1951 -61.177 63.9285 -177.1902 -173.259 -54.1478 68.082 68.1848 -172.704 -50.4742 -53.7982 65.313 -172.4572 -175.519 -56.2578 65.2703 -57.0923 62.1689 -176.303 64.5789 -176.16 -54.6318 19.5253 -156.499 -102.4602 81.5156 136.3689 -39.6554 -53.4983 130.038 68.108 -108.3557 -172.0711 11.4652 142.2627 -40.4102 17.1483 -165.5246 -100.4861 76.841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6208 LenP2D= 21553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00323 0.00343 0.00437 0.00554 0.00864 0.01370 0.01596 0.01781 0.01818 0.02328 0.03006 0.03658 0.04363 0.04554 0.04823 0.05009 0.05336 0.05365 0.05522 0.05613 0.05642 0.05652 0.06392 0.07293 0.07628 0.08036 0.09017 0.10720 0.13979 0.14725 0.15834 0.15954 0.15999 0.16001 0.16001 0.16003 0.16009 0.16020 0.16068 0.16536 0.17509 0.20348 0.23897 0.24291 0.24729 0.24938 0.25305 0.25622 0.26624 0.27209 0.28837 0.29145 0.29552 0.29861 0.31301 0.31747 0.33576 0.33651 0.33954 0.34033 0.34254 0.34424 0.37940 0.38644 0.44657 0.45298 0.45509 0.46429 0.46542 0.47181 0.59767 0.79975 0.99309 1.26385 RFO step: Lambda=-1.02583057D-06. 1 2 3 0.00157271 0.00000371 0.00000000 0.00000376 0.00000027 0.00000027 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 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 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 D63 D64 D65 D66 2.37025 2.39066 2.49793 2.66672 2.59357 1.92904 1.92323 2.61730 1.93028 1.92520 2.25396 2.96817 2.98570 2.92499 2.93263 2.91397 2.92599 2.09461 2.95281 2.77390 2.10049 2.08524 2.09144 2.08685 2.08697 2.08710 2.08984 2.11412 2.05446 2.13391 2.09064 2.06142 2.13921 2.07294 1.86013 1.92985 1.90816 1.92959 1.92821 1.90754 1.94051 1.96468 1.87839 1.88321 1.88897 1.90667 1.92324 1.95308 1.87062 1.94878 1.86473 1.89936 1.92076 1.93231 1.95464 1.87939 1.88091 1.89348 1.92112 1.96237 1.92724 1.87934 1.88106 1.89021 2.05805 2.20555 2.01958 2.12134 2.13302 2.02835 2.12924 2.13890 2.01490 3.11503 3.14685 -3.08379 0.05407 -2.94955 0.22427 0.04530 -3.09296 3.08854 -0.04972 0.03220 -3.12701 3.02328 -0.13594 -0.77786 1.33747 -2.84377 -2.87579 -0.76046 1.34149 1.30646 -2.86140 -0.75945 1.04724 -3.05658 -0.97561 -3.13785 -0.95849 1.12248 -1.02402 1.15535 -3.04687 -3.07716 -1.00151 1.11421 1.15021 -3.05733 -0.94161 -0.97585 1.09980 -3.06766 -3.06066 -0.96551 1.14775 -1.01889 1.07626 -3.09367 1.10800 -3.08004 -0.96678 0.25816 -2.88709 -1.90423 1.23370 2.31768 -0.82757 -1.10921 2.05011 1.03851 -2.08535 3.08838 -0.03548 2.37806 -0.79599 0.19624 -2.97782 -1.87858 1.23055 0.00002 0.00007 0.00007 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 -0.00017 -0.00011 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00005 -0.00023 0.00041 0.00001 0.00002 0.00006 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00006 0.00003 -0.00004 0.00005 -0.00007 0.00003 -0.00017 -0.00023 -0.00006 0.00010 0.00003 0.00012 0.00020 0.00010 0.00013 0.00006 -0.00008 0.00026 -0.00015 -0.00005 -0.00019 -0.00011 -0.00001 -0.00012 0.00011 -0.00005 -0.00016 0.00012 -0.00001 0.00008 0.00007 0.00010 0.00004 0.00025 0.00009 0.00015 -0.00016 0.00008 0.00013 -0.00020 0.00004 0.00017 -0.00002 -0.00005 -0.00016 0.00002 -0.00020 -0.00005 -0.00019 0.00027 0.00009 0.00008 0.00016 -0.00005 -0.00006 0.00014 -0.00023 0.00003 0.00010 0.00008 0.00014 -0.00007 -0.00027 0.00001 0.00004 0.00000 0.00009 -0.00011 -0.00003 0.00000 0.00003 -0.00012 0.00009 -0.00011 0.00005 0.00011 -0.00005 0.00008 -0.00004 -0.00181 0.00431 0.00050 0.00043 0.00034 -0.00159 0.00023 0.00030 0.00122 0.00129 -0.00010 0.00007 -0.00003 0.00014 -0.00081 -0.00063 -0.00069 -0.00087 -0.00069 -0.00075 -0.00098 -0.00081 -0.00087 -0.00020 0.00006 0.00003 0.00000 0.00027 0.00023 -0.00012 0.00015 0.00011 -0.00001 0.00001 0.00017 -0.00014 -0.00012 0.00004 0.00008 0.00010 0.00027 -0.00030 -0.00041 -0.00034 -0.00035 -0.00046 -0.00039 -0.00050 -0.00061 -0.00055 0.00077 0.00070 0.00078 0.00071 0.00048 0.00041 -0.00023 -0.00039 -0.00032 -0.00048 -0.00001 -0.00017 -0.00047 0.00146 -0.00062 0.00131 -0.00059 0.00134 0.00026 0.00047 0.00005 -0.00007 -0.00001 -0.00023 -0.00037 -0.00021 -0.00025 -0.00011 0.00020 -0.00043 0.00037 0.00008 0.00034 0.00013 0.00002 0.00020 -0.00011 0.00006 0.00027 -0.00023 0.00003 -0.00015 -0.00013 -0.00018 -0.00007 -0.00039 -0.00016 -0.00034 0.00027 -0.00009 -0.00028 0.00041 -0.00016 -0.00024 0.00003 0.00008 0.00031 -0.00002 0.00027 0.00000 0.00035 -0.00041 -0.00015 -0.00007 -0.00037 0.00001 0.00006 -0.00029 0.00048 0.00017 -0.00020 -0.00014 -0.00023 0.00015 0.00053 -0.00006 -0.00007 0.00002 -0.00020 0.00022 0.00007 -0.00002 0.00000 0.00023 -0.00022 0.00024 0.00009 -0.00031 0.00011 -0.00019 0.00008 -0.00082 0.00117 -0.00049 -0.00032 0.00344 0.00247 -0.00038 -0.00053 -0.00295 -0.00310 -0.00003 0.00028 0.00027 0.00057 0.00119 0.00086 0.00101 0.00133 0.00100 0.00115 0.00149 0.00116 0.00130 0.00067 0.00002 0.00027 0.00033 -0.00033 -0.00008 0.00056 -0.00009 0.00016 0.00020 0.00016 -0.00017 0.00050 0.00047 0.00013 0.00008 0.00004 -0.00030 0.00096 0.00120 0.00104 0.00096 0.00120 0.00105 0.00124 0.00149 0.00133 -0.00149 -0.00132 -0.00138 -0.00122 -0.00100 -0.00084 0.00007 -0.00024 0.00013 -0.00018 -0.00031 -0.00063 -0.00358 -0.00260 -0.00310 -0.00212 -0.00344 -0.00246 0.00009 0.00024 -0.00001 0.00002 0.00002 -0.00011 -0.00017 -0.00011 -0.00012 -0.00005 0.00012 -0.00017 0.00022 0.00003 0.00015 0.00002 0.00001 0.00009 0.00000 0.00002 0.00011 -0.00010 0.00002 -0.00007 -0.00006 -0.00008 -0.00003 -0.00014 -0.00007 -0.00019 0.00012 -0.00001 -0.00015 0.00021 -0.00012 -0.00007 0.00002 0.00003 0.00015 -0.00001 0.00007 -0.00005 0.00015 -0.00013 -0.00006 0.00001 -0.00021 -0.00004 -0.00001 -0.00015 0.00024 0.00020 -0.00010 -0.00007 -0.00010 0.00007 0.00025 -0.00004 -0.00003 0.00002 -0.00012 0.00011 0.00004 -0.00002 0.00003 0.00011 -0.00014 0.00013 0.00015 -0.00020 0.00006 -0.00010 0.00005 -0.00263 0.00549 0.00001 0.00011 0.00378 0.00088 -0.00014 -0.00023 -0.00173 -0.00182 -0.00013 0.00034 0.00024 0.00071 0.00038 0.00023 0.00032 0.00046 0.00031 0.00040 0.00051 0.00035 0.00044 0.00047 0.00008 0.00030 0.00033 -0.00006 0.00015 0.00044 0.00005 0.00027 0.00019 0.00017 0.00000 0.00036 0.00034 0.00017 0.00016 0.00014 -0.00003 0.00066 0.00079 0.00070 0.00061 0.00074 0.00065 0.00074 0.00087 0.00078 -0.00072 -0.00062 -0.00061 -0.00051 -0.00052 -0.00042 -0.00015 -0.00063 -0.00019 -0.00067 -0.00032 -0.00080 -0.00405 -0.00113 -0.00372 -0.00081 -0.00403 -0.00111 2.37034 2.39089 2.49793 2.66674 2.59358 1.92893 1.92306 2.61719 1.93016 1.92515 2.25407 2.96800 2.98591 2.92503 2.93278 2.91399 2.92600 2.09470 2.95281 2.77392 2.10060 2.08513 2.09146 2.08679 2.08691 2.08702 2.08981 2.11398 2.05439 2.13372 2.09076 2.06141 2.13906 2.07315 1.86001 1.92977 1.90818 1.92962 1.92836 1.90753 1.94058 1.96462 1.87854 1.88307 1.88891 1.90669 1.92303 1.95304 1.87061 1.94863 1.86497 1.89956 1.92066 1.93225 1.95454 1.87946 1.88117 1.89344 1.92109 1.96239 1.92712 1.87945 1.88110 1.89019 2.05807 2.20566 2.01944 2.12147 2.13317 2.02815 2.12931 2.13880 2.01495 3.11239 3.15233 -3.08378 0.05418 -2.94577 0.22515 0.04516 -3.09319 3.08682 -0.05153 0.03208 -3.12666 3.02352 -0.13522 -0.77748 1.33769 -2.84345 -2.87532 -0.76015 1.34188 1.30696 -2.86105 -0.75901 1.04771 -3.05650 -0.97531 -3.13752 -0.95855 1.12263 -1.02357 1.15540 -3.04660 -3.07697 -1.00134 1.11421 1.15057 -3.05698 -0.94143 -0.97569 1.09994 -3.06769 -3.06000 -0.96472 1.14845 -1.01828 1.07700 -3.09302 1.10874 -3.07917 -0.96600 0.25744 -2.88771 -1.90484 1.23319 2.31716 -0.82799 -1.10936 2.04948 1.03832 -2.08602 3.08806 -0.03628 2.37401 -0.79712 0.19251 -2.97862 -1.88261 1.22944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000410 0.000048 0.009539 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.904286e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 12 13 12 24 25 14 26 27 15 8 9 10 11 12 14 16 13 15 17 18 19 20 21 22 23 1.2543 1.2651 1.3218 1.4112 1.3725 1.0208 1.0177 1.385 1.0215 1.0188 1.1927 1.5707 1.58 1.5478 1.5519 1.542 1.5484 1.1084 1.5626 1.4679 1.1115 1.1035 1.1067 1.1043 1.1044 1.1044 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 12 12 12 24 14 14 26 8 8 8 9 9 10 7 7 7 12 12 14 7 7 7 13 13 15 7 7 7 18 18 19 7 7 7 21 21 22 3 3 4 1 1 3 2 2 5 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 24 25 25 26 27 27 9 10 11 10 11 11 12 14 16 14 16 16 13 15 17 15 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 8 8 3 9 9 5 8 8 121.1302 117.7118 122.2639 119.7851 118.1108 122.5676 118.7708 106.5776 110.572 109.3298 110.5574 110.4781 109.2939 111.1829 112.5677 107.6235 107.8999 108.23 109.2442 110.1938 111.9034 107.1786 111.6569 106.8412 108.8255 110.0516 110.7135 111.9927 107.6811 107.7683 108.4883 110.0722 112.4354 110.4228 107.6783 107.777 108.3009 117.9174 126.3688 115.7134 121.5439 122.2133 116.2159 121.9966 122.5501 115.4453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 6 15 9 18 -1 178.4778 -DE/DX|=|-0.0002 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 D63 D64 D65 13 13 12 12 24 24 25 25 26 26 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 14 14 16 16 7 7 12 12 16 16 7 7 15 15 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 12 12 13 13 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 4 8 1 9 3 8 3 8 2 8 2 8 12 14 16 12 14 16 12 14 16 13 15 17 13 15 17 13 15 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 4 3 4 3 4 2 5 2 5 2 5 1 3 1 3 1 -176.6884 3.0979 -168.9965 12.8499 2.5955 -177.2135 176.9605 -2.8485 1.8451 -179.1644 173.221 -7.7885 -44.5682 76.6312 -162.936 -164.7705 -43.5711 76.8616 74.8546 -163.946 -43.5133 60.0024 -175.1292 -55.8984 -179.7858 -54.9174 64.3134 -58.6718 66.1967 -174.5726 -176.3081 -57.3824 63.8395 65.9022 -175.172 -53.9501 -55.9118 63.0139 -175.7642 -175.363 -55.3197 65.7611 -58.3783 61.665 -177.2543 63.4835 -176.4732 -55.3925 14.7916 -165.418 -109.1046 70.6859 132.7933 -47.4163 -63.553 117.4627 59.5024 -119.4819 176.9513 -2.033 136.2531 -45.6069 11.2437 -170.6163 -107.6346 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001 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 0 196.12189999999993 AuxInfo=1/0/N:10,11,15,9,8,12,14,13,7,6,4,5,3,2,1/E:(1,2)/CRV:3.2,6.3,7.3,8.3,10.1,13.2,14.1,15.1/rA:27O1O1N2NNN1CCCCCC3C3C3C2HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s3s4s8;s1s3s9;s2s5s8;s6s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770686 0.000000 2.287382 3.592225 0.000000 4.607399 3.869641 2.326260 0.000000 6.301924 2.265923 4.545958 3.613826 0.000000 3.517842 5.225700 4.835425 6.742394 6.751932 0.000000 3.628638 3.020612 2.900436 3.787728 3.659250 3.487867 0.000000 4.168349 2.428965 2.526288 2.476852 2.475166 4.931608 1.571909 0.000000 2.428640 3.021099 2.519943 4.227670 4.491920 2.605492 1.562560 2.535792 0.000000 4.894196 3.228883 4.356826 4.999314 3.674131 3.653652 1.531926 2.534941 2.535360 0.000000 3.856058 4.498946 3.335425 4.165338 4.784894 3.767186 1.532504 2.524033 2.543910 2.509206 0.000000 3.480318 3.044299 1.311913 1.393663 3.414183 5.358786 2.547670 1.527998 2.834551 3.873939 3.122256 0.000000 1.200272 3.725423 1.427715 3.666692 5.121100 3.493452 2.571126 2.974316 1.549313 3.916334 3.042050 2.407109 0.000000 4.959677 1.216613 3.402335 3.158618 1.396914 5.486931 2.556058 1.526669 3.138531 2.862081 3.871343 2.475970 3.791473 0.000000 2.786458 4.197360 3.756806 5.615350 5.720016 1.155286 2.490060 3.838697 1.450344 2.943655 3.016164 4.225706 2.478703 4.415611 0.000000 5.035294 3.320784 3.308795 2.628094 2.555576 5.657073 2.174752 1.120023 3.475053 2.868934 2.594666 2.169477 3.880273 2.196153 4.639326 0.000000 2.997738 2.212519 2.892615 4.398232 4.106790 3.151794 2.200706 2.733125 1.140103 2.774108 3.515714 3.084239 2.161666 2.735958 2.108078 3.797169 0.000000 5.080756 4.156715 4.992973 5.911300 4.764930 3.073337 2.185415 3.506166 2.857036 1.100734 2.719138 4.714248 4.290301 3.929674 2.694786 3.811539 3.249269 0.000000 5.785420 3.714586 4.955117 5.138511 3.472390 4.653365 2.194688 2.752280 3.505772 1.094138 2.825223 4.231341 4.748106 3.064025 3.987966 2.662347 3.745757 1.757716 0.000000 5.159576 2.636396 4.641057 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22.45933 22.51860 22.53734 22.59039 22.63541 22.64676 22.66225 22.69823 31.42449 31.44084 31.51905 31.56378 41.53987 41.54663 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 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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 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 N 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85916 0.98088 0.82360 1.16418 1.26079 0.97691 0.25139 0.33170 0.32614 1.13242 0.85923 0.97085 0.83208 1.22752 1.09372 1.09641 0.39957 0.38165 0.20818 1.15965 0.83039 0.87668 0.72557 0.91462 1.14094 0.90747 -0.10769 0.27932 0.27577 1.15918 0.83115 0.83046 0.76106 0.96850 0.99428 1.16460 0.17041 0.18921 0.51481 1.15917 0.83121 0.82997 0.73440 1.00968 1.12761 0.99874 0.26021 0.47719 0.20090 1.16034 0.82966 0.94624 0.73059 1.05264 0.86700 0.82852 0.15615 0.20345 0.20659 1.17439 0.81398 0.72538 0.51100 0.81815 0.87783 0.86671 0.00465 0.00405 -0.04986 1.17426 0.81394 0.72090 0.64875 0.89885 0.86322 0.89242 0.13453 0.10648 0.12379 1.17422 0.81394 0.72056 0.64716 0.85938 0.88406 0.93258 0.05169 0.04971 0.13340 1.17419 0.81423 0.72162 0.73009 0.93795 0.86211 0.93541 0.24391 0.12965 0.23282 1.17418 0.81421 0.72042 0.72401 0.93088 0.93642 0.86824 0.23119 0.21783 0.13532 1.17450 0.81407 0.77881 0.30336 0.86049 0.89441 0.75492 -0.03794 0.16644 0.15616 1.17452 0.81395 0.79130 0.32542 0.85942 0.89725 0.74031 0.07907 0.20150 0.16516 1.17452 0.81391 0.79178 0.23989 0.83289 0.76345 0.89778 0.06814 0.13186 0.07073 1.17455 0.81362 0.77853 0.31766 0.93789 0.82353 0.79427 0.13557 0.21334 0.22664 0.50583 0.24062 0.48157 0.17441 0.50955 0.23020 0.51543 0.27231 0.51258 0.23803 0.50949 0.22817 0.51346 0.23820 0.51428 0.27230 0.48859 0.17563 0.50041 0.18617 0.49078 0.17155 0.50096 0.18552 -10.9628 3.3036 -3.7662 12.0532 -87.4547 -90.8752 -89.6593 -0.4478 1.2408 -0.9527 1.8751 -1.5455 -0.3296 -0.4478 1.2408 -0.9527 -159.4851 -2.2759 18.2144 -49.7804 -5.7605 -8.9172 10.1025 -3.2261 2.7808 -2.7725 -1937.1529 -1123.0578 -565.6813 -131.3374 -32.7345 55.9504 -0.7459 8.6040 -36.9832 -451.7297 -397.8197 -275.6202 9.7598 -7.0439 -17.6803 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 0 196.12189999999993 AuxInfo=1/0/N:10,11,15,9,8,12,14,13,7,6,4,5,3,2,1/E:(1,2)/CRV:3.2,6.3,7.3,8.3,10.1,13.2,14.1,15.1/rA:27O1O1N2NNN1CCCCCC3C3C3C2HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s3s4s8;s1s3s9;s2s5s8;s6s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950674 0.000000 2.327355 3.631106 0.000000 4.634044 3.633755 2.308617 0.000000 6.441611 2.318517 4.687134 3.677220 0.000000 3.545240 5.374025 4.900696 6.783437 6.711764 0.000000 3.648007 3.143622 2.938577 3.807435 3.589256 3.554117 0.000000 4.205459 2.470971 2.557814 2.469383 2.481629 4.981128 1.570691 0.000000 2.470700 3.128632 2.526095 4.172020 4.478363 2.660387 1.579962 2.525755 0.000000 4.933073 3.412116 4.416757 5.025551 3.543018 3.691225 1.547840 2.563481 2.570907 0.000000 3.802796 4.627344 3.370314 4.287671 4.727170 3.866141 1.551879 2.547364 2.572977 2.528140 0.000000 3.516244 3.001352 1.321849 1.372456 3.517722 5.411731 2.568117 1.542006 2.812064 3.914912 3.176387 0.000000 1.254284 3.824615 1.411166 3.621100 5.192688 3.560140 2.577268 2.966711 1.562561 3.948753 3.022396 2.380628 0.000000 5.109161 1.265080 3.490006 3.053608 1.385015 5.564642 2.594455 1.548368 3.190307 2.911969 3.922750 2.498580 3.873124 0.000000 2.799360 4.314280 3.783161 5.606027 5.674173 1.192744 2.526121 3.852391 1.467884 2.970000 3.082463 4.236040 2.507831 4.467457 0.000000 5.026973 3.345396 3.302499 2.654616 2.517391 5.728981 2.179421 1.108422 3.467470 2.919476 2.621610 2.162352 3.841381 2.181141 4.670368 0.000000 3.075863 2.305974 2.850548 4.222489 4.090309 3.195942 2.183841 2.674687 1.111532 2.811603 3.510478 2.988740 2.164138 2.760240 2.107885 3.741861 0.000000 5.053937 4.327355 5.017376 5.937131 4.634564 3.066994 2.187386 3.524231 2.857622 1.103461 2.732477 4.735759 4.281290 3.973417 2.681873 3.870202 3.261404 0.000000 5.804325 3.919528 5.012571 5.196889 3.339872 4.692826 2.198294 2.792684 3.540141 1.106744 2.802413 4.283088 4.766496 3.130952 4.017425 2.725526 3.792338 1.784472 0.000000 5.260850 2.806389 4.700178 5.231533 3.233430 3.950506 2.212589 2.863552 2.790215 1.104316 3.508100 4.179252 4.252268 2.614600 3.231968 3.405075 2.582619 1.783502 1.794308 0.000000 3.861209 5.311304 4.063991 5.304373 5.611463 3.214302 2.191888 3.513405 2.797374 2.796804 1.104375 4.114251 3.363737 4.760275 2.737355 3.683089 3.822510 2.544404 3.205090 3.792383 0.000000 3.347263 4.966725 2.826757 3.854495 5.169267 4.346427 2.221796 2.780925 2.860056 3.511092 1.104448 2.846943 2.692978 4.293265 3.513479 2.856616 3.833374 3.777901 3.805051 4.391819 1.783323 0.000000 4.876876 5.074366 4.165171 4.570465 4.650450 4.772042 2.197513 2.837218 3.540052 2.736259 1.105896 3.686304 4.045223 4.154969 4.062050 2.470095 4.355364 3.008908 2.552515 3.783971 1.785616 1.791611 0.000000 4.704075 4.339455 2.480603 1.020804 4.615962 7.296071 4.612642 3.403849 4.740317 5.921913 4.996643 2.056377 3.888675 3.952926 6.135697 3.641275 4.790114 6.781490 6.163755 6.116986 5.955245 4.396104 5.362145 0.000000 5.556414 3.723791 3.246038 1.017730 3.178113 7.392088 4.150546 2.638853 4.773655 5.148515 4.673944 2.100162 4.469853 2.952625 6.215256 2.525204 4.748218 6.145797 5.129428 5.309613 5.748478 4.389620 4.744167 1.763509 0.000000 7.166337 2.542647 5.464193 4.435469 1.021460 7.301388 4.436061 3.419730 5.167043 4.209349 5.670589 4.356577 5.938556 2.072398 6.304509 3.538408 4.604457 5.255768 4.034379 3.673627 6.500755 6.145298 5.615663 5.297307 3.898353 0.000000 6.840062 3.239930 5.036424 3.846660 1.018771 7.071828 3.741736 2.658267 4.905652 3.657864 4.601014 3.783894 5.589677 2.115477 6.062206 2.250432 4.720641 4.724515 3.167007 3.600333 5.526091 5.057260 4.292983 4.828125 3.215857 1.755849 0.000000 0.8579409 0.5453873 0.4288803 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6198 LenP2D= 21483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.08D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -718.313500850537 -718.417164969893 -0.103664119356 -718.517883713487 -0.100718743594 -717.915430919782 0.602452793705 -718.645800998090 -0.730370078307 -718.688987672358 -0.043186674268 -718.690399955502 -0.001412283144 -718.690489993741 -0.000090038239 -718.690510748918 -0.000020755177 -718.690514014661 -0.000003265742 -718.690557762260 -0.000043747599 -718.690557898290 -0.000000136030 -718.690557996855 -0.000000098566 -718.690558198427 -0.000000201572 -718.690558219005 -0.000000020578 -718.690558220652 -0.000000001647 -718.690558220909 -0.000000000257 -718.690558220915 -0.000000000005 -718.690558220918 -0.000000000004 -718.690558221 19 7.159934573868e+02 -3.749659384439e+03 1.278853804777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31308329e+00 1.29974186e+00 -1.48175451e+00 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.064240926 -0.043255570 0.012237757 0.029786018 -0.005216513 0.063324720 0.001440827 -0.007141410 0.000495247 0.010725347 0.001838029 0.010845568 0.004618368 0.000220801 -0.001131000 0.078416811 0.032639482 0.000107868 -0.007171030 0.000307397 0.000644150 0.004047917 0.005114350 -0.010945755 -0.009987429 0.002111930 0.016629493 0.006601367 0.008433101 0.003435634 0.007685430 -0.003182608 -0.006416806 -0.005827190 -0.007520304 -0.008632702 -0.065426712 0.035921654 -0.012133320 -0.040774242 0.007309674 -0.048576966 -0.066774382 -0.028398646 0.001228720 0.001143694 -0.002640905 0.008483632 0.005267123 -0.002533283 -0.014768641 0.003109939 -0.001089173 -0.001467222 -0.006115755 0.001627761 -0.005710955 -0.002269784 -0.000588445 0.003607798 0.002902360 0.002112921 0.001853356 -0.001381221 -0.005160392 0.000068295 -0.005475265 0.004230231 -0.002890865 0.005431850 -0.005108407 -0.000581994 -0.010360499 0.009860941 -0.003893228 -0.001439581 0.000080828 0.009035617 -0.002414888 0.000026558 -0.014848404 0.078416811 0.021017306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.706695213668 -718.706731586476 -0.000036372808 -718.706730494360 0.000001092116 -718.706732092605 -0.000001598245 -718.706732389567 -0.000000296962 -718.706732412003 -0.000000022436 -718.706732413802 -0.000000001799 -718.706732413910 -0.000000000108 -718.706732413904 0.000000000005 -718.706732413899 0.000000000005 -718.706732414 10 7.152775549302e+02 -3.731000062546e+03 1.270021397399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.770769 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 N 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13256 0.85910 0.98267 0.85044 1.12959 1.25521 0.97660 0.26137 0.36198 0.34796 1.13252 0.85915 0.97461 0.85369 1.19881 1.11377 1.06461 0.41636 0.39765 0.22269 1.15965 0.83039 0.87788 0.72515 0.91351 1.13077 0.91764 -0.11691 0.27097 0.28973 1.15910 0.83125 0.82371 0.75152 0.97592 0.99999 1.16791 0.17557 0.21113 0.50401 1.15916 0.83124 0.82754 0.73635 1.02977 1.10910 0.99459 0.29307 0.43099 0.20816 1.16044 0.82961 0.95297 0.75465 1.02322 0.86353 0.82113 0.16707 0.21789 0.22194 1.17444 0.81397 0.72491 0.52446 0.81264 0.87082 0.85937 0.00939 0.00888 -0.03410 1.17429 0.81393 0.72097 0.65260 0.89862 0.85641 0.88815 0.14077 0.10951 0.11835 1.17425 0.81395 0.72219 0.64868 0.85542 0.87504 0.93515 0.05926 0.04918 0.12274 1.17422 0.81424 0.72145 0.73575 0.93570 0.85317 0.92832 0.23769 0.12804 0.22352 1.17422 0.81422 0.72041 0.72833 0.92629 0.93276 0.85690 0.22287 0.21424 0.13311 1.17451 0.81406 0.77935 0.29705 0.86172 0.89282 0.75151 -0.06275 0.15698 0.16725 1.17458 0.81397 0.78974 0.34795 0.85572 0.87770 0.73178 0.06272 0.20456 0.18138 1.17459 0.81395 0.78985 0.25621 0.81502 0.76377 0.88262 0.09623 0.12744 0.05922 1.17462 0.81368 0.78311 0.34388 0.92011 0.80970 0.77901 0.12601 0.21251 0.23067 0.51221 0.24444 0.49424 0.16435 0.50798 0.23347 0.51059 0.28821 0.51051 0.24463 0.50748 0.23429 0.51057 0.24328 0.51061 0.28596 0.48286 0.16826 0.49247 0.18277 0.48476 0.16954 0.49241 0.18690 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 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.157491 -0.233860 0.001206 -0.600112 -0.619962 -0.012451 0.235211 -0.373601 -0.255861 -0.752101 -0.723358 0.167493 -0.040120 0.221106 -0.193300 0.243351 0.341413 0.258550 0.201195 0.244860 0.258224 0.246149 0.203433 0.348881 0.324755 0.345704 0.320685 0.00000 -4.60991571e+00 1.36346405e+00 -1.73792584e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.7172 3.4656 -4.4174 12.9930 -88.0092 -90.7014 -89.8655 0.3395 3.6311 -1.2010 1.5162 -1.1761 -0.3401 0.3395 3.6311 -1.2010 -165.4936 -0.1822 13.3383 -56.5774 -2.2883 -15.5808 8.3264 -3.2880 4.1742 -6.9099 -1968.9212 -1159.6378 -565.3660 -119.6971 -14.1029 65.7879 -8.0889 31.2185 -31.1813 -461.4449 -401.5552 -277.3367 6.2986 -0.3760 -15.2380 0 -718.7067324 5.116E-9 8.059E-5 1.127256,-0.8743784,-0.2528776,0.2524222,2.6996206,-0.892937 C01 [X(C9H12N4O2)] -4.6099157 1.363464 -1.7379258 @ 0.000035202 -0.000000530 -0.000110677 0.000056400 0.000025855 0.000060224 0.000091821 0.000007467 -0.000047217 -0.000055172 -0.000034488 -0.000023892 -0.000029131 0.000036270 0.000007977 -0.000230783 0.000079780 0.000114622 -0.000107770 -0.000046675 0.000027865 0.000161196 0.000118763 0.000006509 0.000005074 0.000175663 0.000055819 0.000002723 0.000039615 0.000011490 0.000030524 -0.000005608 -0.000057818 -0.000094821 0.000033699 0.000040770 -0.000052970 -0.000055546 0.000266825 -0.000084088 -0.000073861 -0.000099667 0.000272473 -0.000223543 -0.000264037 -0.000020511 -0.000011386 -0.000033241 -0.000056846 -0.000011372 0.000004310 -0.000012571 -0.000018094 -0.000013088 0.000014292 -0.000010053 0.000005221 -0.000004960 -0.000010669 -0.000020070 -0.000019709 -0.000017179 -0.000004158 -0.000004818 0.000013742 0.000006645 0.000006614 -0.000018505 0.000019740 0.000005369 0.000025587 0.000003658 0.000044806 -0.000011079 0.000032697 0.000029063 -0.000007006 -0.000019769 0.000018592 -0.000000846 0.000029259 196.12189999999993 AuxInfo=1/0/N:10,11,15,9,8,12,14,13,7,6,4,5,3,2,1/E:(1,2)/CRV:3.2,6.3,7.3,8.3,10.1,13.2,14.1,15.1/rA:27O1O1N2NNN1CCCCCC3C3C3C2HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s3s4s8;s1s3s9;s2s5s8;s6s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000246848 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:10,11,15,9,8,12,14,13,7,6,4,5,3,2,1/E:(1,2)/CRV:3.2,6.3,7.3,8.3,10.1,13.2,14.1,15.1/rA:27O1O1N2NNN1CCCCCC3C3C3C2HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s3s4s8;s1s3s9;s2s5s8;s6s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3177.inp" -scrdir="/scratch/" chk=000246848-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 000246848 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000315 0.000089 0.028281 0.008177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.063372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.9943610999 174 408 174 55 55 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 27 27 27 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 0 196.12189999999993 AuxInfo=1/0/N:10,11,15,9,8,12,14,13,7,6,4,5,3,2,1/E:(1,2)/CRV:3.2,6.3,7.3,8.3,10.1,13.2,14.1,15.1/rA:27O1O1N2NNN1CCCCCC3C3C3C2HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s3s4s8;s1s3s9;s2s5s8;s6s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950674 0.000000 2.327355 3.631105 0.000000 4.634044 3.633754 2.308617 0.000000 6.441612 2.318517 4.687134 3.677220 0.000000 3.545240 5.374025 4.900696 6.783437 6.711765 0.000000 3.648007 3.143622 2.938577 3.807435 3.589257 3.554117 0.000000 4.205460 2.470970 2.557814 2.469383 2.481629 4.981128 1.570691 0.000000 2.470701 3.128631 2.526095 4.172020 4.478362 2.660387 1.579962 2.525755 0.000000 4.933073 3.412116 4.416757 5.025551 3.543018 3.691225 1.547840 2.563481 2.570907 0.000000 3.802796 4.627344 3.370314 4.287671 4.727170 3.866141 1.551879 2.547364 2.572976 2.528139 0.000000 3.516244 3.001352 1.321849 1.372456 3.517722 5.411731 2.568118 1.542006 2.812064 3.914912 3.176388 0.000000 1.254285 3.824614 1.411166 3.621100 5.192688 3.560140 2.577268 2.966712 1.562562 3.948754 3.022396 2.380628 0.000000 5.109162 1.265080 3.490007 3.053608 1.385015 5.564643 2.594456 1.548368 3.190307 2.911969 3.922751 2.498580 3.873123 0.000000 2.799360 4.314280 3.783160 5.606027 5.674173 1.192744 2.526121 3.852391 1.467884 2.970000 3.082462 4.236040 2.507831 4.467457 0.000000 5.026973 3.345395 3.302499 2.654616 2.517391 5.728981 2.179422 1.108422 3.467470 2.919476 2.621610 2.162352 3.841381 2.181141 4.670368 0.000000 3.075863 2.305974 2.850548 4.222489 4.090309 3.195941 2.183841 2.674687 1.111531 2.811602 3.510477 2.988740 2.164138 2.760240 2.107884 3.741861 0.000000 5.053938 4.327355 5.017377 5.937132 4.634565 3.066994 2.187386 3.524231 2.857622 1.103461 2.732477 4.735759 4.281290 3.973418 2.681874 3.870203 3.261404 0.000000 5.804326 3.919528 5.012571 5.196889 3.339872 4.692826 2.198294 2.792684 3.540141 1.106744 2.802413 4.283088 4.766497 3.130953 4.017425 2.725526 3.792338 1.784472 0.000000 5.260850 2.806388 4.700178 5.231533 3.233430 3.950507 2.212589 2.863551 2.790215 1.104316 3.508100 4.179251 4.252268 2.614600 3.231968 3.405074 2.582619 1.783502 1.794307 0.000000 3.861209 5.311304 4.063991 5.304373 5.611464 3.214302 2.191888 3.513405 2.797374 2.796804 1.104375 4.114252 3.363737 4.760276 2.737355 3.683090 3.822510 2.544404 3.205090 3.792383 0.000000 3.347263 4.966724 2.826756 3.854495 5.169267 4.346427 2.221795 2.780925 2.860056 3.511092 1.104448 2.846943 2.692978 4.293264 3.513479 2.856616 3.833373 3.777902 3.805052 4.391818 1.783324 0.000000 4.876876 5.074365 4.165170 4.570465 4.650450 4.772042 2.197513 2.837218 3.540051 2.736259 1.105896 3.686303 4.045223 4.154969 4.062050 2.470095 4.355363 3.008908 2.552516 3.783971 1.785616 1.791611 0.000000 4.704075 4.339455 2.480603 1.020804 4.615962 7.296070 4.612642 3.403849 4.740317 5.921913 4.996644 2.056377 3.888674 3.952926 6.135697 3.641275 4.790114 6.781491 6.163755 6.116986 5.955245 4.396103 5.362145 0.000000 5.556414 3.723791 3.246038 1.017730 3.178114 7.392088 4.150547 2.638853 4.773655 5.148515 4.673944 2.100161 4.469853 2.952625 6.215256 2.525204 4.748218 6.145797 5.129428 5.309613 5.748478 4.389619 4.744166 1.763509 0.000000 7.166337 2.542647 5.464193 4.435469 1.021459 7.301388 4.436061 3.419729 5.167042 4.209348 5.670589 4.356577 5.938555 2.072398 6.304509 3.538407 4.604457 5.255768 4.034379 3.673627 6.500755 6.145297 5.615663 5.297307 3.898354 0.000000 6.840063 3.239930 5.036424 3.846660 1.018772 7.071828 3.741736 2.658267 4.905652 3.657864 4.601015 3.783894 5.589677 2.115477 6.062206 2.250432 4.720641 4.724515 3.167007 3.600333 5.526091 5.057260 4.292982 4.828125 3.215858 1.755849 0.000000 C9H12N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:10,11,15,9,8,12,14,13,7,6,4,5,3,2,1/E:(1,2)/CRV:3.2,6.3,7.3,8.3,10.1,13.2,14.1,15.1/rA:27O1O1N2NNN1CCCCCC3C3C3C2HHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s3s4s8;s1s3s9;s2s5s8;s6s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8579409 0.5453873 0.4288803 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= 6555 NPrTT= 33762 LenC2= 6198 LenP2D= 21483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.08D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -718.325115387863 -718.331258576836 -0.006143188973 -718.235730792291 0.095527784545 -718.195346813495 0.040383978797 -718.692359945700 -0.497013132205 -718.691206744426 0.001153201275 -718.703882654002 -0.012675909576 -718.706585709574 -0.002703055573 -718.706728742158 -0.000143032584 -718.706780852946 -0.000052110788 -718.706793076595 -0.000012223649 -718.706742015291 0.000051061304 -718.706740007560 0.000002007731 -718.706742605143 -0.000002597583 -718.706742569864 0.000000035279 -718.706742621802 -0.000000051938 -718.706742626037 -0.000000004235 -718.706742626222 -0.000000000185 -718.706742626245 -0.000000000023 -718.706742626232 0.000000000013 -718.706742626 20 7.152775189135e+02 -3.730999928262e+03 1.270021305622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.74D+02 1.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 2.00D+02 2.59D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 1.09D+00 9.93D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 1.01D-03 4.46D-03. 55 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 1.99D-07 6.89D-05. 6 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 1.77D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 2.30D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 387 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.532 -1.703 117.386 -11.750 -0.903 94.774 353.672 5.891 194.359 -47.893 -7.567 176.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1542.700S 2018-01-29T09:37:14.000+01:00 -18.77077 -18.74961 -14.06358 -14.05722 -14.00600 -14.00354 -10.04601 -10.02481 -10.01140 -9.96644 -9.96372 -9.95164 -9.94109 -9.90680 -9.90553 -0.98596 -0.95897 -0.91274 -0.86774 -0.83570 -0.82789 -0.78687 -0.71781 -0.67924 -0.64405 -0.61667 -0.58528 -0.55581 -0.54065 -0.50357 -0.50236 -0.48822 -0.47782 -0.45767 -0.44087 -0.42474 -0.40373 -0.38469 -0.38259 -0.37105 -0.36684 -0.35849 -0.35389 -0.33780 -0.32750 -0.32361 -0.31904 -0.29351 -0.28843 -0.28154 -0.26924 -0.24042 -0.23764 -0.23011 -0.20536 -0.09340 -0.06254 -0.01291 -0.00385 0.00030 0.00920 0.03735 0.05983 0.07505 0.07622 0.09036 0.09707 0.10372 0.10840 0.11892 0.12241 0.13448 0.13510 0.14895 0.16008 0.16532 0.17910 0.18911 0.19733 0.20533 0.21727 0.22184 0.22994 0.23925 0.24337 0.27351 0.28207 0.28631 0.28984 0.29995 0.31563 0.32555 0.33676 0.35249 0.36063 0.37078 0.38222 0.39763 0.40060 0.40477 0.42129 0.42292 0.43964 0.45139 0.45430 0.46643 0.47601 0.48658 0.49600 0.50430 0.50960 0.51530 0.53007 0.54239 0.54695 0.57790 0.59447 0.62327 0.63886 0.67422 0.68665 0.69440 0.72073 0.72947 0.75033 0.76741 0.79810 0.81518 0.82399 0.84888 0.86404 0.86785 0.88690 0.90017 0.90801 0.91068 0.93664 0.95687 0.96086 0.99529 1.01947 1.06732 1.09173 1.11005 1.13437 1.14079 1.15381 1.17485 1.18980 1.21500 1.26937 1.32920 1.35670 1.40570 1.42257 1.43614 1.52010 1.69346 1.74630 22.34746 22.45721 22.50406 22.53047 22.58138 22.62703 22.63753 22.65748 22.68739 31.41323 31.44090 31.50470 31.55829 41.54441 41.54944 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 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.157480 -0.233873 0.001290 -0.600092 -0.620024 -0.012399 0.234959 -0.373318 -0.255571 -0.752123 -0.723385 0.167333 -0.040242 0.221120 -0.193387 0.243311 0.341379 0.258578 0.201181 0.244868 0.258239 0.246177 0.203438 0.348885 0.324744 0.345708 0.320682 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 O O N N N N C C C C C C C C C -0.157480 -0.233873 0.001290 0.073537 0.046367 -0.012399 0.234959 -0.130006 0.085808 -0.047496 -0.015531 0.167333 -0.040242 0.221120 -0.193387 0.00000 -4.61031719e+00 -1.02729461e+00 1.95472001e+00 1.67531578e+02 -1.70272458e+00 1.17385687e+02 -1.17501725e+01 -9.02517815e-01 9.47739576e+01 -7.1022 -0.0008 -0.0005 -0.0001 8.3665 13.8179 35.7369 48.4736 78.9616 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 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 35.7211 48.4015 78.9436 132.5031 143.8174 146.4019 176.9101 200.2652 225.1857 250.8170 273.2426 286.9182 306.0875 341.1259 348.0447 388.6902 412.0964 430.9543 448.7040 479.2433 504.8173 523.4808 542.5069 568.9071 607.4501 622.4852 635.9411 662.0810 694.4540 734.0952 805.4235 856.1826 860.3353 917.7204 946.3821 965.0161 974.9667 1012.3219 1014.7038 1047.1812 1055.3795 1134.9272 1164.0087 1202.6644 1214.1656 1221.9281 1251.3856 1281.1111 1301.4502 1330.7528 1379.7537 1389.4505 1407.7107 1464.0833 1473.9851 1484.0424 1493.2130 1568.9475 1595.2477 1603.1214 1641.7121 1644.6814 2199.4264 2961.9785 2979.2536 2983.6899 2989.4397 3072.0696 3077.9354 3087.1964 3092.4797 3506.8222 3517.3246 3660.9493 3673.5448 7.5884 5.1546 6.1431 8.3278 5.4455 5.1298 4.8128 4.9232 1.1005 1.8109 1.4086 3.6576 3.3236 4.4863 4.1345 3.9484 4.7527 4.7543 1.2504 3.8408 1.3325 1.9983 4.2367 2.6980 3.1119 3.2880 1.6983 2.2939 3.5339 4.4293 4.5192 4.3868 3.7494 2.9384 1.4686 2.7030 2.1448 1.5096 2.7993 2.3615 1.9407 2.0651 1.7704 2.4127 2.1872 1.6285 1.8695 1.9387 1.6747 3.3122 4.2787 1.1882 1.2042 1.0493 1.0506 1.0547 1.0549 3.7171 1.7483 1.8899 2.8007 3.2768 12.5674 1.0803 1.0373 1.0385 1.0813 1.0984 1.0989 1.1002 1.0995 1.0454 1.0456 1.1039 1.1042 0.0057 0.0071 0.0226 0.0861 0.0664 0.0648 0.0887 0.1163 0.0329 0.0671 0.0620 0.1774 0.1835 0.3076 0.2951 0.3515 0.4755 0.5202 0.1483 0.5197 0.2001 0.3226 0.7347 0.5145 0.6765 0.7507 0.4047 0.5924 1.0041 1.4063 1.7273 1.8946 1.6351 1.4581 0.7750 1.4831 1.2012 0.9115 1.6982 1.5257 1.2736 1.5672 1.4133 2.0561 1.8997 1.4326 1.7249 1.8747 1.6713 3.4559 4.7992 1.3516 1.4060 1.3252 1.3448 1.3686 1.3858 5.3910 2.6214 2.8617 4.4474 5.2223 35.8190 5.5841 5.4248 5.4470 5.6934 6.1075 6.1339 6.1778 6.1951 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