Gaussian 09 GINC-KIMIK2033 CBGUSER 000243596 EM64L-G09RevD.01 20-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 176.13049999999993 0 1 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,7,9,6,3,2,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:28O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s1s2;s3s6;s7;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s7;s3;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12416.inp" -scrdir="/scratch/" chk=000243596.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 000243596 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 6 4 5 6 7 9 20 5 15 16 17 18 7 8 19 21 22 23 10 11 12 24 13 25 14 26 14 27 28 1.2106 1.4872 1.4877 1.4302 1.4803 1.4202 1.0249 1.5189 1.095 1.0944 1.095 1.0953 1.5514 1.5276 1.1248 1.0993 1.0989 1.0978 1.4146 1.4102 1.3925 1.0868 1.3956 1.0873 1.4006 1.0903 1.3971 1.09 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 5 7 7 9 2 2 5 5 15 2 2 4 4 17 1 1 2 3 3 3 6 6 8 7 7 7 21 21 22 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 6 9 20 20 15 16 15 16 16 17 18 17 18 18 2 7 7 6 8 19 8 19 19 21 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 123.3634 124.7542 119.497 112.8836 115.3888 115.547 119.9522 120.6215 120.546 111.5715 120.4357 115.4835 120.2642 120.4257 111.6842 122.0202 123.7799 113.8597 109.4462 109.9221 109.283 108.2502 110.4806 109.4452 112.2025 110.9498 111.0165 107.3902 107.286 107.7844 118.499 121.5784 119.7816 119.567 120.4277 120.003 119.5697 120.3926 120.0028 120.7424 119.5537 119.7035 120.7817 119.4307 119.7874 119.5542 120.1298 120.3153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 4 4 5 5 9 9 9 20 20 20 7 7 20 20 15 15 16 16 1 1 1 2 2 2 3 3 3 6 6 6 19 19 19 3 3 11 11 3 3 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 16 17 18 1 7 1 7 6 8 19 6 8 19 10 11 10 11 17 18 17 18 3 8 19 3 8 19 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 133.3747 -4.8489 3.2691 -135.7355 -34.2317 152.2286 -110.3051 76.1553 78.1495 -163.0859 -42.9573 -62.5164 56.2482 176.3768 -154.4541 29.8732 -14.7236 169.6037 -147.0114 0.0036 0.7018 147.7169 57.4323 -62.3641 177.8109 -129.1582 111.0454 -8.7796 -65.5542 54.5732 174.405 53.943 174.0704 -66.0977 174.4156 -65.457 54.3748 -175.2583 4.2007 0.4943 179.9533 175.1844 -2.6672 -0.4339 -178.2855 -0.5369 179.6765 -179.9982 0.2152 0.4162 -179.3909 178.2763 -1.5308 0.515 -179.8019 -179.6987 -0.0155 -0.4533 179.8641 179.3531 -0.3295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 6328 NPrTT= 32214 LenC2= 5959 LenP2D= 20298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.30D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00398 0.00629 0.00630 0.01081 0.01512 0.01839 0.01961 0.01981 0.02042 0.02102 0.02103 0.02125 0.02138 0.02144 0.02177 0.02269 0.03335 0.03850 0.04154 0.04823 0.05003 0.05152 0.05645 0.05731 0.06479 0.10391 0.10941 0.12205 0.14603 0.15237 0.15743 0.15991 0.16000 0.16001 0.16004 0.16012 0.16027 0.16140 0.16365 0.17979 0.17993 0.21996 0.22032 0.23077 0.23737 0.24535 0.25887 0.27717 0.27820 0.29107 0.30483 0.30777 0.31761 0.33013 0.33783 0.33900 0.34081 0.34206 0.34241 0.34270 0.34334 0.34770 0.34788 0.34877 0.35185 0.35343 0.36395 0.39554 0.40995 0.41617 0.43529 0.44085 0.45668 0.45910 0.48749 0.52014 0.82441 RFO step: Lambda=-3.49358618D-08. 1 2 0.00071051 0.00000044 0.00000222 0.00000220 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 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 2.39231 2.78461 2.80560 2.63281 2.78197 2.65497 1.93459 2.91254 2.06842 2.07141 2.07256 2.07011 2.93699 2.91625 2.08213 2.08766 2.08486 2.08678 2.69943 2.69724 2.65965 2.07416 2.66897 2.06949 2.67657 2.07157 2.67072 2.07233 2.06859 2.25038 2.31156 2.19349 1.98085 2.02437 2.02852 2.04016 2.08089 2.06395 2.01479 2.05212 2.02959 2.05572 2.07972 2.01818 2.14302 2.11809 2.02026 1.90701 1.92566 1.90688 1.90311 1.91221 1.90891 1.91996 1.91868 1.93333 1.90576 1.88139 1.90413 2.07302 2.14869 2.06083 2.11029 2.08093 2.09196 2.10087 2.10535 2.07648 2.10859 2.08056 2.09403 2.11580 2.07548 2.09188 2.06997 2.10675 2.10647 2.20135 -0.27496 0.20956 -2.29244 -0.63180 2.57380 -2.14507 1.06053 1.56496 -2.62609 -0.52688 -1.12627 0.96586 3.06507 -2.81096 0.37007 -0.12954 3.05149 -2.59101 0.00325 0.01405 2.60831 1.09675 -1.00921 -3.09788 -2.10785 2.06937 -0.01929 -1.08479 1.01442 3.12014 1.00970 3.10890 -1.06856 3.10040 -1.08358 1.02215 -3.09968 0.04133 0.00447 -3.13770 3.09848 -0.00933 -0.00393 -3.11174 -0.00478 3.14106 3.13740 0.00005 0.00374 -3.13099 3.11210 -0.02263 0.00435 -3.14034 -3.14152 -0.00302 -0.00385 3.14084 3.13081 -0.00768 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00004 0.00017 0.00022 0.00009 0.00003 0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00054 -0.00078 -0.00016 -0.00003 -0.00004 -0.00006 -0.00024 -0.00004 0.00000 0.00017 -0.00006 -0.00017 -0.00003 -0.00012 0.00021 0.00002 -0.00018 0.00015 -0.00005 0.00002 -0.00004 0.00001 0.00015 -0.00010 0.00003 0.00005 0.00001 -0.00003 -0.00006 0.00000 0.00005 -0.00007 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00103 0.00116 -0.00076 -0.00081 -0.00075 -0.00057 0.00047 0.00065 -0.00067 -0.00067 -0.00080 -0.00006 -0.00006 -0.00019 0.00067 0.00083 0.00005 0.00021 -0.00009 0.00011 0.00021 0.00041 -0.00118 -0.00119 -0.00117 -0.00135 -0.00136 -0.00134 0.00059 0.00061 0.00064 0.00055 0.00057 0.00060 0.00069 0.00070 0.00074 0.00015 0.00018 0.00000 0.00003 -0.00013 -0.00002 0.00003 0.00013 -0.00002 -0.00004 -0.00005 -0.00007 -0.00004 0.00000 -0.00014 -0.00011 0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00006 -0.00004 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00008 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00019 0.00014 -0.00011 0.00003 -0.00009 0.00016 0.00009 -0.00009 -0.00003 0.00004 -0.00015 0.00011 -0.00006 0.00002 0.00004 -0.00001 -0.00003 -0.00009 -0.00003 0.00002 0.00001 0.00001 0.00008 0.00007 0.00003 -0.00002 -0.00003 -0.00001 -0.00004 -0.00006 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00010 0.00005 -0.00004 0.00010 -0.00033 -0.00043 -0.00024 -0.00035 0.00064 0.00057 0.00067 0.00049 0.00042 0.00052 -0.00007 -0.00028 0.00006 -0.00016 -0.00017 -0.00002 -0.00022 -0.00007 0.00016 0.00024 0.00013 0.00026 0.00035 0.00024 0.00012 0.00013 0.00009 0.00000 0.00001 -0.00002 0.00006 0.00008 0.00004 -0.00014 -0.00015 0.00006 0.00005 0.00018 0.00009 -0.00003 -0.00012 -0.00008 0.00001 -0.00007 0.00002 0.00002 -0.00004 0.00011 0.00005 0.00006 0.00005 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00004 0.00020 0.00016 0.00005 0.00009 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00013 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00051 -0.00098 -0.00002 -0.00014 -0.00001 -0.00015 -0.00008 0.00005 -0.00009 0.00014 -0.00003 -0.00032 0.00009 -0.00018 0.00023 0.00006 -0.00019 0.00013 -0.00014 -0.00001 -0.00002 0.00002 0.00016 -0.00001 0.00009 0.00008 -0.00002 -0.00006 -0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00113 0.00121 -0.00080 -0.00071 -0.00107 -0.00099 0.00022 0.00030 -0.00003 -0.00010 -0.00013 0.00043 0.00036 0.00032 0.00060 0.00055 0.00010 0.00005 -0.00026 0.00009 -0.00001 0.00034 -0.00102 -0.00094 -0.00104 -0.00109 -0.00102 -0.00111 0.00071 0.00074 0.00074 0.00055 0.00058 0.00058 0.00075 0.00078 0.00078 0.00001 0.00003 0.00006 0.00008 0.00005 0.00006 0.00000 0.00001 -0.00010 -0.00003 -0.00011 -0.00005 -0.00002 -0.00004 -0.00004 -0.00005 0.00007 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 2.39226 2.78480 2.80576 2.63286 2.78206 2.65498 1.93459 2.91256 2.06840 2.07140 2.07253 2.07008 2.93698 2.91612 2.08213 2.08767 2.08485 2.08679 2.69941 2.69728 2.65966 2.07415 2.66894 2.06948 2.67653 2.07157 2.67073 2.07233 2.06858 2.24987 2.31057 2.19347 1.98071 2.02436 2.02837 2.04007 2.08094 2.06387 2.01493 2.05209 2.02927 2.05581 2.07954 2.01841 2.14308 2.11790 2.02039 1.90687 1.92566 1.90686 1.90313 1.91237 1.90890 1.92005 1.91876 1.93331 1.90570 1.88133 1.90409 2.07301 2.14870 2.06083 2.11028 2.08095 2.09195 2.10087 2.10532 2.07651 2.10859 2.08055 2.09404 2.11580 2.07550 2.09187 2.06998 2.10676 2.10644 2.20248 -0.27375 0.20876 -2.29315 -0.63287 2.57281 -2.14485 1.06083 1.56493 -2.62618 -0.52701 -1.12585 0.96622 3.06540 -2.81036 0.37062 -0.12944 3.05154 -2.59127 0.00334 0.01404 2.60866 1.09573 -1.01015 -3.09891 -2.10895 2.06836 -0.02040 -1.08408 1.01516 3.12088 1.01025 3.10949 -1.06797 3.10115 -1.08279 1.02293 -3.09967 0.04136 0.00453 -3.13762 3.09853 -0.00926 -0.00394 -3.11173 -0.00487 3.14103 3.13728 0.00000 0.00371 -3.13103 3.11206 -0.02268 0.00442 -3.14029 -3.14151 -0.00304 -0.00386 3.14085 3.13082 -0.00766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.002540 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.698184e-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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 6 4 5 6 7 9 20 5 15 16 17 18 7 8 19 21 22 23 10 11 12 24 13 25 14 26 14 27 28 1.266 1.4736 1.4847 1.3932 1.4722 1.405 1.0237 1.5413 1.0946 1.0961 1.0968 1.0955 1.5542 1.5432 1.1018 1.1047 1.1033 1.1043 1.4285 1.4273 1.4074 1.0976 1.4124 1.0951 1.4164 1.0962 1.4133 1.0966 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 5 7 7 9 2 2 5 5 15 2 2 4 4 17 1 1 2 3 3 3 6 6 8 7 7 7 21 21 22 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 6 9 20 20 15 16 15 16 16 17 18 17 18 18 2 7 7 6 8 19 8 19 19 21 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 128.9371 132.4424 125.6776 113.4945 115.9879 116.2259 116.8923 119.2264 118.2558 115.439 117.5777 116.2869 117.7841 119.1591 115.6332 122.7859 121.3576 115.7524 109.2636 110.3322 109.2564 109.0401 109.5615 109.3727 110.0054 109.9321 110.7715 109.192 107.7959 109.0985 118.7755 123.1106 118.0768 120.911 119.2285 119.8605 120.3712 120.6276 118.9735 120.8131 119.2074 119.979 121.2266 118.9161 119.8562 118.6005 120.7076 120.6917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 6 4 4 5 5 9 9 9 20 20 20 7 7 20 20 15 15 16 16 1 1 1 2 2 2 3 3 3 6 6 6 19 19 19 3 3 11 11 3 3 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,7,9,6,3,2,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:28O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s1s2;s3s6;s7;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s7;s3;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312360 0.000000 2.971933 3.583837 0.000000 2.973238 1.487193 4.705218 0.000000 3.456257 1.487731 4.098637 1.518879 0.000000 1.210551 1.430233 2.475322 2.568428 2.585507 0.000000 2.441436 2.499479 1.480305 3.865715 3.334832 1.551384 0.000000 3.011351 3.461446 2.462893 4.882574 4.590518 2.494919 1.527581 0.000000 3.759800 3.959535 1.420157 4.808276 3.951235 3.192793 2.505668 3.778583 0.000000 4.469731 5.066939 2.436182 5.683709 4.981211 4.216848 3.751097 4.896637 1.414582 0.000000 4.480852 3.899207 2.470427 4.675072 3.462593 3.623556 2.959152 4.343544 1.410201 2.443639 0.000000 5.619182 5.914166 3.709755 6.329667 5.498002 5.300524 4.909023 6.159715 2.425731 1.392525 2.802200 0.000000 5.629476 4.963056 3.734210 5.452880 4.188792 4.848704 4.342906 5.737231 2.424627 2.801574 1.395607 2.417360 0.000000 6.123824 5.876456 4.224224 6.231529 5.162520 5.571153 5.156372 6.521823 2.806627 2.427887 2.427996 1.400564 1.397067 0.000000 3.742054 2.194382 5.677034 1.094993 2.280420 3.400613 4.685199 5.515490 5.856943 6.773107 5.651393 7.408586 6.411427 7.249962 0.000000 2.841530 2.243836 4.830180 1.094430 2.279131 2.832335 4.254443 5.304674 4.860634 5.491230 4.934102 6.106832 5.616942 6.166528 1.810524 0.000000 3.674228 2.250048 3.763661 2.276473 1.094966 2.867674 3.399822 4.843383 3.268882 4.151431 2.702687 4.504940 3.235751 4.117515 3.191585 2.626978 0.000000 4.403259 2.194367 4.794475 2.278528 1.095307 3.423342 3.915688 5.062733 4.616141 5.736884 3.853719 6.153314 4.472052 5.610119 2.631316 3.193961 1.812436 0.000000 3.331010 2.542611 2.134531 3.923602 3.025639 2.212038 1.124810 2.177779 2.691068 4.089913 2.579671 5.036674 3.926928 4.981375 4.673803 4.521956 3.116918 3.321827 0.000000 2.800014 4.055686 1.024872 5.073358 4.733669 2.737564 2.102751 2.684056 2.077332 2.569074 3.352409 3.955368 4.500173 4.748034 6.041974 5.022256 4.420689 5.545017 3.013884 0.000000 2.753764 3.891723 2.791068 5.168233 5.148328 2.709346 2.193403 1.099277 4.192330 5.087257 5.011956 6.435498 6.379290 6.995894 5.796725 5.408818 5.386481 5.766520 3.111283 2.590458 0.000000 4.012145 4.399102 2.685945 5.849295 5.371011 3.467282 2.177469 1.098864 3.947517 5.022610 4.492186 6.254795 5.844825 6.612434 6.508597 6.289773 5.513600 5.750639 2.557458 2.954033 1.771432 0.000000 3.386795 3.379510 3.421979 4.802903 4.598546 2.791367 2.177516 1.097816 4.629478 5.839614 4.969310 7.046807 6.354825 7.275695 5.237697 5.384882 5.077223 4.909612 2.485842 3.721907 1.769405 1.774719 0.000000 4.442106 5.511976 2.662033 6.132761 5.650098 4.455731 4.061137 4.980102 2.177030 1.086822 3.431453 2.152643 3.888374 3.410785 7.214575 5.823734 4.912585 6.497483 4.638210 2.358648 4.942500 5.103184 5.997615 0.000000 4.478912 3.458454 2.718094 4.393428 3.055339 3.423336 2.664302 3.967448 2.173138 3.432245 1.087346 3.889189 2.155848 3.410573 5.252676 4.885384 2.580083 3.213312 1.912681 3.715911 4.806880 4.127336 4.393818 4.336175 0.000000 6.350867 6.851255 4.583626 7.170564 6.448254 6.180105 5.859848 7.045884 3.414025 2.150764 3.892539 1.090347 3.404763 2.159590 8.251431 6.826616 5.440514 7.146045 6.075358 4.651316 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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 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 -18.75577 -14.02939 -14.00991 -10.00529 -9.95142 -9.94879 -9.94359 -9.94317 -9.90136 -9.89992 -9.89712 -9.89650 -9.89071 -9.89068 -0.99154 -0.90256 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-1.0466 1.9505 -85.2626 -76.8580 -83.7900 3.8063 -7.0199 -0.4139 -3.2924 5.1122 -1.8198 3.8063 -7.0199 -0.4139 -41.0209 14.4140 -2.0191 -7.1970 34.6202 12.7099 -17.6016 12.5891 -3.3328 17.6079 -2432.4415 -1096.0293 -451.9168 168.0691 -46.3184 131.6172 -53.7326 -13.3000 -24.8599 -552.2636 -489.9021 -251.2787 14.2812 -7.7398 70.7445 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 0 176.13049999999993 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,7,9,6,3,2,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:28O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s1s2;s3s6;s7;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s7;s3;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335354 0.000000 3.001848 3.505355 0.000000 3.083278 1.473550 4.620471 0.000000 3.618067 1.484659 4.052636 1.541251 0.000000 1.265955 1.393226 2.468286 2.587064 2.633836 0.000000 2.462897 2.497636 1.472154 3.866020 3.330047 1.554189 0.000000 2.999327 3.541855 2.475382 4.969053 4.624056 2.522281 1.543215 0.000000 3.999495 4.043447 1.404951 4.904874 4.092117 3.361494 2.560017 3.777091 0.000000 4.755665 5.170828 2.438572 5.821817 5.180425 4.415078 3.813087 4.895037 1.428477 0.000000 4.800657 4.103863 2.490375 4.881144 3.704151 3.871104 3.074869 4.393058 1.427320 2.448882 0.000000 5.989792 6.108994 3.733957 6.577837 5.810876 5.570318 5.010793 6.180638 2.467180 1.407425 2.823735 0.000000 6.026647 5.243462 3.767835 5.767580 4.552785 5.153674 4.479385 5.795729 2.463832 2.814044 1.412359 2.433099 0.000000 6.554055 6.155261 4.270414 6.566528 5.554390 5.896440 5.298293 6.577919 2.866788 2.455447 2.462062 1.416379 1.413285 0.000000 3.774628 2.189732 5.594079 1.094562 2.284931 3.379092 4.681185 5.601059 5.955466 6.910071 5.870435 7.663540 6.747834 7.602984 0.000000 3.012913 2.198648 4.674350 1.096142 2.275205 2.860870 4.216230 5.379078 4.868247 5.543577 5.030709 6.260284 5.813717 6.393445 1.852116 0.000000 3.888700 2.216919 3.702108 2.270291 1.096752 2.940598 3.379139 4.851034 3.397482 4.358190 2.910199 4.831786 3.588036 4.515868 3.182122 2.571455 0.000000 4.506455 2.201082 4.790770 2.284894 1.095453 3.438620 3.920832 5.074272 4.805320 5.984343 4.166418 6.531589 4.931556 6.087264 2.609431 3.188508 1.855367 0.000000 3.339941 2.537789 2.109769 3.899057 2.977003 2.185454 1.101817 2.173374 2.716772 4.125549 2.682214 5.119394 4.055862 5.109535 4.659660 4.440825 3.034387 3.311735 0.000000 2.833296 3.995763 1.023739 5.020807 4.728427 2.752443 2.101648 2.696217 2.069397 2.566514 3.376597 3.969781 4.532874 4.787804 5.982165 4.913166 4.412371 5.563831 2.990798 0.000000 2.718511 3.973822 2.749983 5.276266 5.205772 2.740260 2.183680 1.104742 4.152419 5.037522 5.036217 6.409778 6.410892 7.015622 5.906166 5.516176 5.415500 5.797536 3.089170 2.542538 0.000000 4.021441 4.447525 2.716257 5.896117 5.347835 3.488154 2.181633 1.103259 3.869975 4.945526 4.422488 6.168381 5.762148 6.532413 6.563054 6.316976 5.454773 5.710848 2.523301 2.998001 1.799715 0.000000 3.309575 3.484177 3.436021 4.906905 4.637206 2.779698 2.193094 1.104277 4.663312 5.871209 5.074904 7.115489 6.480647 7.394076 5.342636 5.486678 5.092370 4.915337 2.513669 3.724856 1.784819 1.798291 0.000000 4.647829 5.547522 2.655258 6.201769 5.791536 4.590086 4.089018 4.955473 2.185511 1.097599 3.444638 2.173440 3.911631 3.446883 7.276229 5.817855 5.068736 6.680081 4.645370 2.337113 4.857368 5.039918 5.991378 0.000000 4.768668 3.671941 2.762688 4.575016 3.234764 3.653372 2.802833 4.057055 2.197544 3.451601 1.095126 3.918287 2.166225 3.442611 5.454061 4.960385 2.677154 3.467748 2.056397 3.767736 4.880894 4.098835 4.541611 4.364438 0.000000 6.711544 7.035705 4.602420 7.419715 6.768673 6.439702 5.950803 7.052566 3.453248 2.165250 3.919910 1.096227 3.430894 2.181635 8.507694 6.986492 5.779496 7.534294 6.151430 4.654563 7.166977 7.031151 8.030092 2.488844 5.014491 0.000000 6.774474 5.658758 4.652152 6.106088 4.754310 5.791395 5.140471 6.442874 3.449669 3.910608 2.166833 3.430930 1.096630 2.177861 6.994714 6.267683 3.842525 4.907584 4.519933 5.497431 7.169269 6.384664 7.005798 5.008205 2.473191 4.343856 0.000000 7.588897 7.102616 5.364935 7.398414 6.369619 6.933014 6.373571 7.660018 3.961435 3.448511 3.454161 2.188120 2.185158 1.094649 8.406729 7.195642 5.301697 6.835047 6.130954 5.863458 8.109536 7.588007 8.460224 4.351617 4.343139 2.523150 2.517972 0.000000 1.0448727 0.4418017 0.3716002 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= 166 166 166 166 166 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 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= 6328 NPrTT= 32214 LenC2= 5931 LenP2D= 20096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.84D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.162954806390 -611.150452134263 0.012502672127 -611.329566495903 -0.179114361640 -611.346866354590 -0.017299858687 -611.427613724791 -0.080747370201 -611.430024974566 -0.002411249775 -611.430629942318 -0.000604967752 -611.430724704701 -0.000094762383 -611.430728869147 -0.000004164445 -611.430499079848 0.000229789298 -611.430499836599 -0.000000756751 -611.430499696714 0.000000139885 -611.430499905653 -0.000000208938 -611.430499921009 -0.000000015356 -611.430499921807 -0.000000000799 -611.430499921993 -0.000000000185 -611.430499921993 0.000000000000 -611.430499922003 -0.000000000011 -611.430499922 18 6.088648862639e+02 -3.162103277886e+03 1.072530837059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47784007e-02 6.46633101e-01 -4.11771186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009508531 -0.033656697 0.064010337 -0.007206619 -0.006671092 0.005793029 0.002792893 0.010846725 -0.002814004 0.009415527 0.001747982 0.004393463 -0.002634335 0.010626925 -0.012330618 -0.001305029 0.038659617 -0.064300956 -0.005471610 0.002679109 -0.005004776 0.003282417 -0.007012763 -0.005587987 0.008527692 -0.021104822 0.001841768 0.001281636 -0.001110979 -0.000639602 0.003164446 -0.000521043 -0.003248971 -0.007918296 0.000010530 0.007906165 0.000494067 0.008268848 -0.006195028 -0.008949582 0.008093498 0.000993118 -0.000193397 0.000745046 -0.004080608 -0.005977113 -0.003976161 -0.000075009 -0.000550099 -0.004252123 0.005050126 0.003604365 0.001344751 0.000033242 0.002659642 -0.009166353 0.012592640 -0.000607404 -0.000704605 0.000082955 -0.000198847 0.000024935 0.005113360 -0.003502352 0.000407309 -0.002530757 0.004173824 0.001503318 -0.001266666 0.000989230 -0.005563562 0.003590528 0.001472505 0.001466082 -0.003495212 -0.002725842 -0.000249395 0.002898284 0.000131550 0.003218975 -0.002915255 -0.004257799 0.004345948 0.000186435 0.064300956 0.012560792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.440229151953 -611.440259616697 -0.000030464744 -611.440259177834 0.000000438863 -611.440259751693 -0.000000573859 -611.440259816387 -0.000000064694 -611.440259825393 -0.000000009006 -611.440259825807 -0.000000000414 -611.440259825828 -0.000000000020 -611.440259825827 0.000000000001 -611.440259826 9 6.084036427101e+02 -3.134715253678e+03 1.059125063222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.744203 -14.038777 -14.012559 -10.004537 -9.958543 -9.953423 -9.953084 -9.947902 -9.903208 -9.901944 -9.899203 -9.897971 -9.892421 -9.892190 -0.959092 -0.904208 -0.857431 -0.763481 -0.713516 -0.677922 -0.670859 -0.645380 -0.590508 -0.575334 -0.548953 -0.534537 -0.510249 -0.483879 -0.469463 -0.458070 -0.432962 -0.425429 -0.392371 -0.383792 -0.382729 -0.369880 -0.369332 -0.357618 -0.353134 -0.334015 -0.327919 -0.326482 -0.317957 -0.314045 -0.310488 -0.295082 -0.261999 -0.229081 -0.221653 -0.209024 -0.167651 -0.049729 -0.033480 -0.017155 0.034871 0.059809 0.068457 0.083087 0.088722 0.095543 0.102830 0.107989 0.120750 0.133088 0.133443 0.137877 0.150262 0.156305 0.161061 0.170741 0.178509 0.188321 0.196253 0.203163 0.213676 0.223322 0.224224 0.234557 0.239972 0.250791 0.255465 0.265507 0.278773 0.283944 0.292755 0.296924 0.302029 0.320637 0.327721 0.344032 0.345188 0.355410 0.365766 0.370091 0.376311 0.385261 0.388826 0.399204 0.401611 0.405595 0.413411 0.419329 0.433220 0.439912 0.442056 0.466171 0.477131 0.499123 0.503507 0.511234 0.519216 0.543558 0.595295 0.605045 0.625602 0.627651 0.635689 0.655833 0.663672 0.710721 0.716041 0.739411 0.782443 0.803347 0.828629 0.854334 0.878838 0.889302 0.905595 0.918792 0.933921 0.959608 0.967362 0.977729 1.002633 1.014244 1.029579 1.040279 1.074090 1.106956 1.112183 1.126810 1.144789 1.157524 1.187231 1.211038 1.237201 1.264283 1.277651 1.331823 1.391801 1.489131 1.560253 1.710176 22.288756 22.417511 22.461189 22.544702 22.560771 22.568445 22.577789 22.637886 22.642254 22.679435 22.776465 31.471681 31.549058 41.556121 29.117407 22.045534 22.046101 15.957084 15.957721 15.958576 15.957450 15.957412 15.956282 15.956304 15.955254 15.955138 15.956351 15.956254 2.335971 2.085004 1.845785 1.523480 1.654774 1.735887 1.591507 1.639502 1.403209 1.463819 1.460458 1.528649 1.426104 1.196557 1.141177 1.213433 1.353415 1.312026 1.361006 1.732642 1.417426 1.186201 1.438207 1.078578 1.238267 1.215447 1.417374 1.368824 1.553308 1.469323 1.431191 1.381711 1.346673 2.002880 1.135073 2.181602 1.602468 2.100372 1.383016 1.548971 1.585337 1.438787 1.471387 1.341224 1.118600 1.302496 1.323291 1.622439 1.197318 1.542503 1.309990 1.200376 1.266582 1.193724 1.219918 1.285348 1.277980 1.338946 1.198860 1.190372 1.457254 1.352815 1.235384 1.487861 1.432317 1.476030 1.190744 1.346452 1.387578 1.299069 1.391983 1.388557 1.829017 1.790114 1.823362 1.592315 1.759113 1.552410 2.365514 2.120830 1.759758 1.709139 1.457590 1.896986 2.415154 2.197490 2.152203 2.169064 1.889876 1.960334 2.083394 1.738418 2.040787 2.451408 2.900979 2.149109 1.961127 2.033672 1.907099 2.147526 2.184348 3.195736 1.924873 2.313399 2.094182 2.218101 2.996444 2.282817 2.554721 2.581933 2.727619 2.693373 2.694447 2.788009 2.850573 2.939651 2.886226 2.871434 2.828647 2.897003 2.820024 2.908451 2.899245 2.739683 2.744115 2.590071 2.595372 2.623905 2.708313 2.620595 2.608415 2.599210 2.723262 2.811600 2.970655 2.784166 3.593997 3.090707 3.919942 5.146099 57.410735 57.408448 57.408780 57.401797 57.402138 57.385561 57.404759 57.384060 57.388075 57.396448 57.380699 80.074533 80.070525 105.843919 6.084036427101D+02 PT1938.200S 2018-01-20T16:31:59.000+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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.175774 -0.138449 -0.404552 -0.401017 -0.416118 0.132414 -0.168503 -0.733360 0.467823 -0.442235 -0.362443 -0.199947 -0.247968 -0.273116 0.239977 0.255614 0.270361 0.234813 0.222058 0.285312 0.235824 0.242315 0.232162 0.230376 0.229493 0.226194 0.227836 0.230911 0.00000 -9.95342 -9.95308 -9.94790 -9.90321 -9.90194 -9.89920 -9.89797 -9.89242 -9.89219 -0.95909 -0.90421 -0.85743 -0.76348 -0.71352 -0.67792 -0.67086 -0.64538 -0.59051 -0.57533 -0.54895 -0.53454 -0.51025 -0.48388 -0.46946 -0.45807 -0.43296 -0.42543 -0.39237 -0.38379 -0.38273 -0.36988 -0.36933 -0.35762 -0.35313 -0.33401 -0.32792 -0.32648 -0.31796 -0.31405 -0.31049 -0.29508 -0.26200 -0.22908 -0.22165 -0.20902 -0.16765 -0.04973 -0.03348 -0.01715 0.03487 0.05981 0.06846 0.08309 0.08872 0.09554 0.10283 0.10799 0.12075 0.13309 0.13344 0.13788 0.15026 0.15631 0.16106 0.17074 0.17851 0.18832 0.19625 0.20316 0.21368 0.22332 0.22422 0.23456 0.23997 0.25079 0.25546 0.26551 0.27877 0.28394 0.29275 0.29692 0.30203 0.32064 0.32772 0.34403 0.34519 0.35541 0.36577 0.37009 0.37631 0.38526 0.38883 0.39920 0.40161 0.40560 0.41341 0.41933 0.43322 0.43991 0.44206 0.46617 0.47713 0.49912 0.50351 0.51123 0.51922 0.54356 0.59530 0.60504 0.62560 0.62765 0.63569 0.65583 0.66367 0.71072 0.71604 0.73941 0.78244 0.80335 0.82863 0.85433 0.87884 0.88930 0.90559 0.91879 0.93392 0.95961 0.96736 0.97773 1.00263 1.01424 1.02958 1.04028 1.07409 1.10696 1.11218 1.12681 1.14479 1.15752 1.18723 1.21104 1.23720 1.26428 1.27765 1.33182 1.39180 1.48913 1.56025 1.71018 22.28876 22.41751 22.46119 22.54470 22.56077 22.56845 22.57779 22.63789 22.64225 22.67943 22.77647 31.47168 31.54906 41.55612 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 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 -18.74420 -14.03878 -14.01256 -10.00454 -9.95854 -9.95342 -9.95308 -9.94790 -9.90321 -9.90194 -9.89920 -9.89797 -9.89242 -9.89219 -0.95909 -0.90421 -0.85743 -0.76348 -0.71352 -0.67792 -0.67086 -0.64538 -0.59051 -0.57533 -0.54895 -0.53454 -0.51025 -0.48388 -0.46946 -0.45807 -0.43296 -0.42543 -0.39237 -0.38379 -0.38273 -0.36988 -0.36933 -0.35762 -0.35313 -0.33401 -0.32792 -0.32648 -0.31796 -0.31405 -0.31049 -0.29508 -0.26200 -0.22908 -0.22165 -0.20902 -0.16765 -0.04973 -0.03348 -0.01715 0.03487 0.05981 0.06846 0.08309 0.08872 0.09554 0.10283 0.10799 0.12075 0.13309 0.13344 0.13788 0.15026 0.15631 0.16106 0.17074 0.17851 0.18832 0.19625 0.20316 0.21368 0.22332 0.22422 0.23456 0.23997 0.25079 0.25546 0.26551 0.27877 0.28394 0.29275 0.29692 0.30203 0.32064 0.32772 0.34403 0.34519 0.35541 0.36577 0.37009 0.37631 0.38526 0.38883 0.39920 0.40161 0.40560 0.41341 0.41933 0.43322 0.43991 0.44206 0.46617 0.47713 0.49912 0.50351 0.51123 0.51922 0.54356 0.59530 0.60504 0.62560 0.62765 0.63569 0.65583 0.66367 0.71072 0.71604 0.73941 0.78244 0.80335 0.82863 0.85433 0.87884 0.88930 0.90559 0.91879 0.93392 0.95961 0.96736 0.97773 1.00263 1.01424 1.02958 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85917 0.97589 0.85293 1.12264 1.19312 1.05643 0.39176 0.38695 0.26585 1.15942 0.83078 0.84642 0.73170 1.06071 0.90601 1.05803 0.29380 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0.50967 0.23233 0.50982 0.22107 0.51379 0.24498 0.51833 0.25871 0.49651 0.20983 0.50710 0.25798 0.50871 0.25707 0.50903 0.26593 0.51529 0.26556 0.51769 0.26367 0.51643 0.26171 0.51687 0.26258 0.51596 0.25757 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.237256 -0.118189 -0.416262 -0.385693 -0.416344 0.149830 -0.169451 -0.703364 0.471682 -0.428806 -0.376447 -0.195710 -0.227594 -0.276830 0.244626 0.258007 0.269105 0.241238 0.222967 0.293652 0.234921 0.234218 0.225046 0.219152 0.218633 0.221861 0.220544 0.226464 0.00000 1.13865864e-01 8.52728100e-01 -5.81358938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2894 2.1674 -1.4777 2.6391 -85.6383 -78.0949 -83.5646 6.9133 -8.2721 0.1916 -3.2057 4.3377 -1.1320 6.9133 -8.2721 0.1916 -44.0329 17.1483 -3.3159 -10.0242 45.5853 5.5248 -18.8455 13.8190 -6.2551 20.2710 -2657.4554 -1092.7048 -458.4870 199.8802 -85.5517 153.9991 -39.2306 -33.2370 -14.4967 -598.1036 -535.6701 -249.6264 20.4493 -14.9557 79.1271 0 -611.4402598 7.148E-9 2.08E-5 -2.3833319,3.2249778,-0.8416459,5.1398899,-6.1501044,0.142414 C01 [X(C11H14N2O1)] 0.1138659 0.8527281 -0.5813589 @ -0.000009195 -0.000003912 -0.000045801 0.000065041 -0.000028456 -0.000017047 -0.000021044 0.000021446 0.000027496 0.000024337 0.000031313 0.000017254 -0.000088588 0.000018405 0.000005124 0.000001952 0.000037960 0.000007570 0.000030237 -0.000039374 -0.000034251 -0.000027094 0.000048445 -0.000004431 0.000004564 -0.000020607 -0.000001345 0.000008918 -0.000015226 0.000010458 -0.000015708 0.000023889 -0.000000014 0.000003517 -0.000004065 0.000006531 0.000002490 -0.000009032 0.000013503 -0.000003192 -0.000010590 0.000030973 -0.000001302 -0.000008226 -0.000012144 -0.000001836 -0.000008192 -0.000007154 0.000003949 -0.000009069 0.000006064 0.000016794 -0.000009358 0.000005247 -0.000014368 0.000004288 -0.000009094 0.000015272 -0.000004044 -0.000012701 0.000005979 -0.000004109 -0.000025852 0.000005297 0.000004941 -0.000019232 0.000002350 0.000008282 -0.000020021 0.000007931 -0.000008214 0.000001012 -0.000012287 0.000004663 0.000010297 0.000007830 -0.000016436 0.000018199 -0.000011701 0.000003737 0.000023103 -0.000000141 -0.000008462 0.000026256 176.13049999999993 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,7,9,6,3,2,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:28O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s1s2;s3s6;s7;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s7;s3;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000243596 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,7,9,6,3,2,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:28O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s1s2;s3s6;s7;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s7;s3;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13105.inp" -scrdir="/scratch/" chk=000243596-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 000243596 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000067 0.088642 0.032624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.540913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.7463173127 168 392 168 51 51 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 0 176.13049999999993 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,7,9,6,3,2,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:28O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s1s2;s3s6;s7;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s7;s3;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335354 0.000000 3.001848 3.505355 0.000000 3.083278 1.473550 4.620472 0.000000 3.618067 1.484659 4.052637 1.541251 0.000000 1.265955 1.393226 2.468286 2.587065 2.633836 0.000000 2.462897 2.497636 1.472154 3.866020 3.330046 1.554188 0.000000 2.999326 3.541855 2.475381 4.969053 4.624055 2.522280 1.543215 0.000000 3.999494 4.043446 1.404951 4.904874 4.092117 3.361494 2.560017 3.777090 0.000000 4.755665 5.170828 2.438572 5.821817 5.180425 4.415078 3.813086 4.895036 1.428477 0.000000 4.800656 4.103863 2.490375 4.881144 3.704150 3.871104 3.074869 4.393057 1.427321 2.448882 0.000000 5.989791 6.108994 3.733956 6.577837 5.810876 5.570318 5.010792 6.180637 2.467180 1.407425 2.823735 0.000000 6.026646 5.243461 3.767835 5.767580 4.552785 5.153674 4.479384 5.795728 2.463832 2.814043 1.412359 2.433098 0.000000 6.554054 6.155262 4.270414 6.566528 5.554390 5.896440 5.298292 6.577918 2.866788 2.455447 2.462062 1.416379 1.413285 0.000000 3.774628 2.189732 5.594080 1.094562 2.284931 3.379093 4.681185 5.601058 5.955466 6.910071 5.870435 7.663539 6.747834 7.602984 0.000000 3.012913 2.198648 4.674350 1.096142 2.275206 2.860871 4.216229 5.379077 4.868247 5.543576 5.030708 6.260283 5.813717 6.393446 1.852116 0.000000 3.888701 2.216919 3.702109 2.270291 1.096752 2.940599 3.379139 4.851034 3.397482 4.358189 2.910199 4.831786 3.588035 4.515868 3.182122 2.571455 0.000000 4.506455 2.201082 4.790770 2.284893 1.095452 3.438621 3.920831 5.074272 4.805320 5.984342 4.166417 6.531588 4.931556 6.087264 2.609431 3.188508 1.855367 0.000000 3.339941 2.537789 2.109769 3.899056 2.977003 2.185453 1.101816 2.173374 2.716772 4.125548 2.682213 5.119393 4.055861 5.109534 4.659660 4.440824 3.034387 3.311735 0.000000 2.833295 3.995763 1.023739 5.020807 4.728427 2.752443 2.101647 2.696217 2.069397 2.566515 3.376598 3.969782 4.532874 4.787805 5.982165 4.913166 4.412372 5.563831 2.990798 0.000000 2.718512 3.973822 2.749983 5.276267 5.205772 2.740261 2.183681 1.104743 4.152418 5.037522 5.036216 6.409777 6.410892 7.015622 5.906167 5.516176 5.415501 5.797536 3.089170 2.542537 0.000000 4.021441 4.447525 2.716257 5.896117 5.347835 3.488154 2.181634 1.103259 3.869975 4.945527 4.422488 6.168380 5.762148 6.532414 6.563055 6.316976 5.454773 5.710849 2.523302 2.998001 1.799714 0.000000 3.309575 3.484176 3.436021 4.906905 4.637205 2.779697 2.193093 1.104277 4.663311 5.871209 5.074903 7.115488 6.480646 7.394076 5.342636 5.486677 5.092370 4.915337 2.513669 3.724855 1.784819 1.798290 0.000000 4.647829 5.547522 2.655257 6.201769 5.791536 4.590086 4.089018 4.955473 2.185511 1.097599 3.444638 2.173440 3.911630 3.446882 7.276229 5.817855 5.068736 6.680081 4.645370 2.337113 4.857368 5.039918 5.991378 0.000000 4.768668 3.671942 2.762688 4.575016 3.234764 3.653372 2.802833 4.057055 2.197544 3.451600 1.095126 3.918286 2.166224 3.442611 5.454061 4.960385 2.677155 3.467748 2.056397 3.767737 4.880894 4.098836 4.541610 4.364438 0.000000 6.711544 7.035705 4.602419 7.419714 6.768673 6.439702 5.950803 7.052566 3.453249 2.165250 3.919911 1.096227 3.430894 2.181634 8.507694 6.986491 5.779496 7.534293 6.151430 4.654564 7.166977 7.031151 8.030091 2.488844 5.014491 0.000000 6.774473 5.658758 4.652152 6.106088 4.754310 5.791395 5.140470 6.442873 3.449669 3.910607 2.166833 3.430929 1.096630 2.177861 6.994714 6.267684 3.842525 4.907584 4.519932 5.497432 7.169269 6.384664 7.005797 5.008204 2.473191 4.343855 0.000000 7.588897 7.102617 5.364935 7.398414 6.369619 6.933014 6.373570 7.660018 3.961436 3.448511 3.454161 2.188120 2.185158 1.094649 8.406729 7.195643 5.301697 6.835047 6.130954 5.863459 8.109536 7.588007 8.460224 4.351617 4.343139 2.523150 2.517972 0.000000 C11H14N2O 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 0 176.13049999999993 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,7,9,6,3,2,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:28O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s1s2;s3s6;s7;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s7;s3;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0448727 0.4418017 0.3716003 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= 6328 NPrTT= 32214 LenC2= 5931 LenP2D= 20096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.84D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.170853551084 -611.096572396534 0.074281154550 -611.326369280085 -0.229796883551 -611.341276217030 -0.014906936945 -611.431819098516 -0.090542881486 -611.438865316946 -0.007046218430 -611.439914448272 -0.001049131326 -611.440062949467 -0.000148501194 -611.440070659557 -0.000007710091 -611.440242697721 -0.000172038163 -611.440243068944 -0.000000371223 -611.440243005832 0.000000063112 -611.440243216447 -0.000000210615 -611.440243250274 -0.000000033827 -611.440243251641 -0.000000001367 -611.440243251776 -0.000000000135 -611.440243251808 -0.000000000032 -611.440243251790 0.000000000018 -611.440243252 18 6.084037191424e+02 -3.134715699593e+03 1.059125419886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 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= 6.86D-15 1.15D-09 XBig12= 2.82D+02 1.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 5.16D+01 1.55D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 2.29D-01 8.27D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 6.97D-05 8.47D-04. 51 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 1.48D-08 1.72D-05. 3 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 1.65D-12 1.44D-07. 1 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 6.84D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.984 -16.597 129.164 -7.238 -17.331 110.221 274.132 -51.381 236.621 -14.501 -67.294 223.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1365.200S 2018-01-20T16:37:53.000+01:00 -18.74419 -14.03876 -14.01256 -10.00452 -9.95854 -9.95342 -9.95308 -9.94791 -9.90321 -9.90194 -9.89921 -9.89797 -9.89242 -9.89220 -0.95908 -0.90420 -0.85743 -0.76348 -0.71351 -0.67792 -0.67086 -0.64538 -0.59050 -0.57533 -0.54896 -0.53454 -0.51024 -0.48388 -0.46946 -0.45806 -0.43296 -0.42543 -0.39237 -0.38379 -0.38273 -0.36988 -0.36933 -0.35761 -0.35313 -0.33401 -0.32791 -0.32648 -0.31795 -0.31404 -0.31049 -0.29508 -0.26200 -0.22907 -0.22165 -0.20902 -0.16765 -0.04972 -0.03348 -0.01716 0.03488 0.05983 0.06847 0.08308 0.08872 0.09555 0.10284 0.10798 0.12074 0.13309 0.13345 0.13788 0.15026 0.15631 0.16108 0.17074 0.17850 0.18833 0.19629 0.20320 0.21368 0.22333 0.22422 0.23453 0.24000 0.25079 0.25547 0.26550 0.27877 0.28394 0.29277 0.29693 0.30205 0.32066 0.32777 0.34403 0.34523 0.35541 0.36577 0.37011 0.37633 0.38529 0.38886 0.39921 0.40163 0.40559 0.41343 0.41936 0.43323 0.43992 0.44204 0.46619 0.47718 0.49911 0.50352 0.51126 0.51922 0.54355 0.59531 0.60504 0.62559 0.62764 0.63570 0.65582 0.66365 0.71072 0.71604 0.73944 0.78247 0.80333 0.82864 0.85432 0.87886 0.88930 0.90561 0.91881 0.93392 0.95962 0.96736 0.97776 1.00265 1.01423 1.02960 1.04030 1.07410 1.10697 1.11218 1.12681 1.14480 1.15752 1.18725 1.21104 1.23721 1.26429 1.27768 1.33182 1.39182 1.48913 1.56028 1.71020 22.28876 22.41752 22.46120 22.54470 22.56077 22.56845 22.57779 22.63788 22.64225 22.67943 22.77646 31.47170 31.54906 41.55614 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.237359 -0.118216 -0.416261 -0.385687 -0.416347 0.150118 -0.169498 -0.703440 0.471636 -0.428906 -0.376425 -0.195670 -0.227599 -0.276821 0.244613 0.257999 0.269117 0.241216 0.222968 0.293633 0.234929 0.234231 0.225072 0.219141 0.218694 0.221846 0.220551 0.226466 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 O N N C C C C C C C C C C C -0.237359 -0.118216 -0.122627 0.116924 0.093985 0.150118 0.053471 -0.009209 0.471636 -0.209764 -0.157731 0.026176 -0.007048 -0.050356 0.00000 -4.97138473e-02 8.28292442e-01 -6.23999806e-01 1.63983686e+02 -1.65967167e+01 1.29163667e+02 -7.23750721e+00 -1.73311370e+01 1.10220647e+02 -10.8979 -0.0003 0.0005 0.0007 4.5371 12.8601 21.6707 32.6091 49.3208 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 20.8212 32.5391 49.3026 100.7975 143.8175 158.0655 169.5560 194.1168 240.8930 242.3910 285.1803 324.6860 381.1010 407.3472 454.0418 506.8241 535.2786 563.2897 597.6338 614.7950 692.4132 711.0043 728.8885 753.5905 802.0141 818.2992 820.0917 868.0143 875.5278 931.4673 940.9420 956.4538 974.3865 978.6088 1005.7517 1025.8058 1046.2777 1070.2939 1082.2824 1099.8451 1107.8867 1114.5868 1126.4758 1141.4437 1152.0823 1170.9947 1190.6629 1284.7097 1286.0796 1317.3752 1328.2085 1379.6766 1382.9254 1397.4047 1435.5881 1461.8075 1464.1109 1475.4346 1482.0705 1487.5466 1509.2012 1588.6851 1598.1670 1621.1972 2991.0606 3064.4989 3071.6879 3085.1961 3093.9449 3103.2970 3113.2803 3121.9472 3138.0636 3147.4001 3166.7990 3177.1048 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