Gaussian 09 GINC-KIMIK2067 CBGUSER 000288656 EM64L-G09RevD.01 14-Apr-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 182.11189999999993 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25OOONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7;s8;s7;s8;s1s9;s2s10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22088.inp" -scrdir="/scratch/" chk=000288656.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288656 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 5 13 6 14 4 25 5 6 7 8 9 11 10 12 13 15 14 16 17 18 19 20 21 22 23 24 1.424 1.3882 1.424 1.3883 1.4237 1.0078 1.4203 1.4203 1.3807 1.3807 1.4457 1.474 1.4457 1.474 1.3712 1.0725 1.3712 1.0725 1.1031 1.1004 1.1005 1.1004 1.1031 1.1004 1.0686 1.0686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 3 3 5 1 1 4 2 2 4 5 5 9 6 6 10 7 7 13 8 8 14 7 7 7 17 17 18 8 8 8 20 20 21 1 1 9 2 2 10 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 25 5 6 6 4 7 7 4 8 8 9 11 11 10 12 12 13 15 15 14 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 105.3475 105.3473 110.3359 110.4996 110.4994 116.2783 118.0476 110.1453 131.8044 118.0463 110.1441 131.8069 106.2228 127.5783 126.198 106.2239 127.583 126.1922 107.175 124.8457 127.9794 107.1749 124.8428 127.9823 111.7825 111.4431 111.3725 107.2054 107.3205 107.4746 111.4198 111.7854 111.3923 107.19 107.4748 107.3363 111.1068 113.3987 135.4931 111.107 113.3945 135.4971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 5 5 14 14 6 6 25 25 3 3 6 6 3 3 5 5 1 1 4 4 2 2 4 4 5 5 11 11 5 5 5 9 9 9 6 6 12 12 6 6 6 10 10 10 7 7 15 15 8 8 16 16 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 13 13 6 6 14 14 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 4 7 9 23 4 8 10 24 5 6 1 7 1 7 2 8 2 8 9 11 9 11 10 12 10 12 13 15 13 15 17 18 19 17 18 19 14 16 14 16 20 21 22 20 21 22 1 23 1 23 2 24 2 24 178.9177 -0.5514 0.4344 -179.1987 -178.9166 0.5506 -0.434 179.1995 -65.0458 65.0748 92.9144 -87.7541 -34.0679 145.2635 -92.8802 87.7907 34.1022 -145.2268 0.4552 -179.883 -178.9163 0.7455 -0.4543 179.8633 178.9149 -0.7675 -0.1811 179.7553 -179.849 0.0874 4.2385 124.1846 -115.8059 -176.1639 -56.2177 63.7917 0.1805 -179.7564 179.8686 -0.0682 -123.3397 -3.4272 116.653 57.0382 176.9507 -62.9691 -0.1665 179.3531 179.8998 -0.5806 0.1666 -179.3535 -179.8992 0.5807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5303 LenP2D= 18121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.24D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.00981 0.01090 0.01110 0.01423 0.01493 0.01540 0.01630 0.01724 0.01855 0.01935 0.01981 0.02079 0.02255 0.02329 0.02590 0.04066 0.04322 0.07398 0.07400 0.07476 0.07487 0.13135 0.15864 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16022 0.16077 0.16142 0.20196 0.22655 0.22873 0.23041 0.24199 0.24746 0.24982 0.24999 0.25980 0.27386 0.28367 0.33340 0.33343 0.33629 0.33637 0.33642 0.33701 0.35178 0.35265 0.36799 0.36917 0.37057 0.37220 0.37288 0.37404 0.39356 0.40200 0.42411 0.43860 0.44032 0.46328 0.47542 0.47698 0.49768 0.50354 0.57989 RFO step: Lambda=-4.99187677D-06. 1 2 3 0.00257260 0.00000685 0.00000000 0.00000799 0.00000732 0.00000732 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.73062 2.63656 2.73065 2.63655 2.88321 1.89532 2.61778 2.61776 2.62895 2.62897 2.73845 2.84064 2.73844 2.84063 2.61779 2.05750 2.61780 2.05750 2.08340 2.08931 2.09001 2.08937 2.08339 2.08996 2.05436 2.05436 1.84650 1.84651 1.81594 1.97265 1.97276 2.18124 2.07232 1.90826 2.30201 2.07239 1.90825 2.30195 1.86274 2.19644 2.22398 1.86275 2.19644 2.22396 1.87567 2.20448 2.20302 1.87567 2.20450 2.20300 1.92672 1.93914 1.94530 1.88588 1.89201 1.87261 1.93903 1.92674 1.94536 1.88564 1.87264 1.89225 1.93150 2.02242 2.32925 1.93151 2.02242 2.32925 -3.11635 -0.00742 -0.00107 -3.13932 3.11638 0.00746 0.00100 3.13900 -1.30029 1.30081 1.33262 -1.76756 -1.19279 1.99021 -1.33525 1.76494 1.19013 -1.99287 0.01258 -3.12228 3.11570 -0.01916 -0.01257 3.12181 -3.11568 0.01869 -0.01309 3.13388 3.12163 -0.01459 0.02956 2.12151 -2.07413 -3.10390 -1.01196 1.07559 0.01303 -3.13385 -3.12120 0.01511 -2.11452 -0.02294 2.08111 1.01837 3.10995 -1.06918 0.00875 -3.13700 -3.13821 -0.00077 -0.00866 3.13738 3.13821 0.00107 -0.00023 0.00035 -0.00023 0.00035 -0.00034 -0.00003 -0.00072 -0.00072 0.00011 0.00011 -0.00003 0.00016 -0.00003 0.00016 0.00016 0.00008 0.00016 0.00008 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00005 0.00005 -0.00009 -0.00009 0.00001 0.00031 0.00031 -0.00064 -0.00028 0.00019 0.00009 -0.00028 0.00019 0.00009 -0.00007 -0.00001 0.00008 -0.00007 -0.00002 0.00008 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00010 -0.00010 -0.00006 -0.00007 0.00009 0.00009 0.00006 -0.00006 -0.00010 -0.00007 0.00009 0.00005 0.00009 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00003 -0.00009 0.00015 0.00008 0.00003 0.00010 -0.00015 -0.00009 0.00012 -0.00012 0.00002 0.00010 -0.00010 -0.00002 -0.00002 -0.00010 0.00010 0.00002 0.00001 0.00002 -0.00008 -0.00006 -0.00001 -0.00002 0.00008 0.00006 0.00009 0.00000 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00009 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00015 -0.00007 -0.00006 0.00002 0.00015 0.00007 0.00007 -0.00002 -0.00055 0.00029 -0.00054 0.00029 -0.00125 0.00001 -0.00031 -0.00031 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 -0.00027 -0.00027 0.00107 0.00015 0.00015 -0.00046 0.00010 0.00036 -0.00054 0.00010 0.00036 -0.00054 -0.00013 0.00034 -0.00022 -0.00013 0.00034 -0.00022 -0.00013 -0.00008 0.00021 -0.00013 -0.00008 0.00022 -0.00002 -0.00002 -0.00019 0.00013 0.00002 0.00009 -0.00002 -0.00003 -0.00019 0.00013 0.00009 0.00002 0.00014 -0.00020 0.00005 0.00014 -0.00020 0.00005 -0.00132 -0.00200 0.00245 0.00119 0.00133 0.00205 -0.00250 -0.00122 0.00014 -0.00013 0.00337 0.00419 0.00338 0.00419 -0.00332 -0.00418 -0.00333 -0.00418 0.00084 0.00080 0.00007 0.00003 -0.00086 -0.00081 -0.00006 0.00000 0.00066 -0.00040 0.00071 -0.00035 0.00044 0.00057 0.00055 0.00038 0.00052 0.00049 -0.00068 0.00041 -0.00074 0.00034 -0.00057 -0.00043 -0.00055 -0.00050 -0.00036 -0.00048 -0.00198 -0.00043 -0.00092 0.00063 0.00202 0.00044 0.00094 -0.00064 0.00019 0.00036 0.00020 0.00035 -0.00222 -0.00011 -0.00078 -0.00078 0.00004 0.00004 0.00020 0.00035 0.00020 0.00035 0.00017 0.00012 0.00017 0.00012 0.00002 -0.00003 0.00004 -0.00003 0.00002 0.00005 0.00017 0.00017 0.00038 0.00039 -0.00004 0.00219 0.00220 -0.00108 -0.00093 -0.00020 0.00111 -0.00093 -0.00020 0.00111 0.00002 -0.00011 0.00010 0.00002 -0.00012 0.00010 0.00031 0.00028 -0.00058 0.00031 0.00028 -0.00058 -0.00026 -0.00035 -0.00018 0.00033 0.00034 0.00017 -0.00034 -0.00026 -0.00019 0.00034 0.00017 0.00032 -0.00050 0.00052 -0.00001 -0.00050 0.00052 -0.00002 0.00041 -0.00007 0.00073 0.00052 -0.00043 0.00009 -0.00078 -0.00056 -0.00238 0.00233 -0.00154 -0.00089 -0.00829 -0.00765 0.00132 0.00062 0.00808 0.00737 -0.00058 -0.00013 -0.00119 -0.00074 0.00059 0.00016 0.00126 0.00084 0.00101 -0.00013 0.00055 -0.00059 0.00014 0.00015 0.00001 0.00068 0.00069 0.00055 -0.00105 0.00012 -0.00062 0.00055 -0.00085 -0.00081 -0.00070 -0.00136 -0.00133 -0.00122 -0.00109 -0.00084 0.00005 0.00030 0.00115 0.00088 -0.00002 -0.00030 -0.00036 0.00065 -0.00035 0.00064 -0.00347 -0.00010 -0.00109 -0.00109 0.00002 0.00002 0.00020 0.00037 0.00020 0.00037 0.00016 0.00016 0.00016 0.00015 -0.00001 -0.00004 0.00005 -0.00005 -0.00001 0.00006 0.00014 0.00014 0.00011 0.00011 0.00103 0.00238 0.00238 -0.00152 -0.00082 0.00018 0.00059 -0.00081 0.00017 0.00059 -0.00011 0.00023 -0.00012 -0.00011 0.00023 -0.00012 0.00019 0.00019 -0.00037 0.00018 0.00019 -0.00037 -0.00028 -0.00037 -0.00037 0.00046 0.00036 0.00026 -0.00036 -0.00028 -0.00038 0.00048 0.00026 0.00034 -0.00035 0.00032 0.00004 -0.00035 0.00032 0.00003 -0.00092 -0.00207 0.00317 0.00172 0.00092 0.00213 -0.00328 -0.00178 -0.00226 0.00222 0.00182 0.00329 -0.00491 -0.00344 -0.00199 -0.00355 0.00474 0.00318 0.00026 0.00067 -0.00112 -0.00072 -0.00027 -0.00064 0.00121 0.00083 0.00167 -0.00053 0.00126 -0.00094 0.00057 0.00072 0.00055 0.00106 0.00121 0.00105 -0.00173 0.00052 -0.00135 0.00090 -0.00142 -0.00124 -0.00125 -0.00187 -0.00169 -0.00170 -0.00307 -0.00127 -0.00087 0.00093 0.00317 0.00131 0.00092 -0.00094 2.73026 2.63720 2.73030 2.63719 2.87974 1.89521 2.61668 2.61667 2.62897 2.62899 2.73866 2.84100 2.73864 2.84099 2.61795 2.05766 2.61796 2.05766 2.08339 2.08927 2.09006 2.08932 2.08338 2.09001 2.05450 2.05450 1.84662 1.84662 1.81697 1.97503 1.97514 2.17971 2.07150 1.90844 2.30260 2.07159 1.90842 2.30254 1.86263 2.19667 2.22386 1.86264 2.19667 2.22385 1.87585 2.20468 2.20265 1.87585 2.20470 2.20264 1.92644 1.93877 1.94492 1.88634 1.89237 1.87288 1.93867 1.92646 1.94498 1.88612 1.87290 1.89259 1.93115 2.02274 2.32929 1.93116 2.02274 2.32928 -3.11727 -0.00948 0.00210 -3.13760 3.11730 0.00959 -0.00228 3.13722 -1.30255 1.30302 1.33445 -1.76427 -1.19770 1.98677 -1.33724 1.76138 1.19487 -1.98969 0.01284 -3.12161 3.11457 -0.01988 -0.01283 3.12117 -3.11448 0.01953 -0.01141 3.13335 3.12289 -0.01553 0.03014 2.12223 -2.07358 -3.10284 -1.01075 1.07663 0.01130 -3.13332 -3.12255 0.01601 -2.11594 -0.02418 2.07986 1.01650 3.10826 -1.07088 0.00568 -3.13826 -3.13908 0.00016 -0.00549 3.13870 3.13913 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000719 0.000155 0.009837 0.002576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.825386e-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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 5 13 6 14 4 25 5 6 7 8 9 11 10 12 13 15 14 16 17 18 19 20 21 22 23 24 1.445 1.3952 1.445 1.3952 1.5257 1.003 1.3853 1.3853 1.3912 1.3912 1.4491 1.5032 1.4491 1.5032 1.3853 1.0888 1.3853 1.0888 1.1025 1.1056 1.106 1.1056 1.1025 1.106 1.0871 1.0871 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001 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 5 6 4 3 3 5 1 1 4 2 2 4 5 5 9 6 6 10 7 7 13 8 8 14 7 7 7 17 17 18 8 8 8 20 20 21 1 1 9 2 2 10 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 25 5 6 6 4 7 7 4 8 8 9 11 11 10 12 12 13 15 15 14 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 105.7969 105.7969 104.0458 113.0246 113.0307 124.9757 118.7351 109.3355 131.8954 118.7393 109.3345 131.8923 106.7272 125.8467 127.4248 106.7278 125.8469 127.4238 107.4678 126.3076 126.2237 107.4677 126.3088 126.2228 110.3929 111.1045 111.4573 108.0532 108.4042 107.2929 111.0984 110.3941 111.461 108.0393 107.2944 108.4177 110.6669 115.8763 133.4564 110.6675 115.8759 133.4563 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 5 5 14 14 6 6 25 25 3 3 6 6 3 3 5 5 1 1 4 4 2 2 4 4 5 5 11 11 5 5 5 9 9 9 6 6 12 12 6 6 6 10 10 10 7 7 15 15 8 8 16 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 13 13 6 6 14 14 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 4 7 9 23 4 8 10 24 5 6 1 7 1 7 2 8 2 8 9 11 9 11 10 12 10 12 13 15 13 15 17 18 19 17 18 19 14 16 14 16 20 21 22 20 21 22 1 23 1 23 2 24 2 -178.5537 -0.425 -0.0615 -179.8697 178.5557 0.4272 0.0571 179.8513 -74.501 74.5309 76.3537 -101.2739 -68.3416 114.0308 -76.504 101.1233 68.1894 -114.1832 0.7207 -178.8932 178.5162 -1.0977 -0.72 178.8665 -178.5154 1.0711 -0.7498 179.5579 178.8561 -0.8361 1.6939 121.5534 -118.8389 -177.8405 -57.981 61.6266 0.7464 -179.5561 -178.8316 0.8659 -121.1532 -1.3143 119.2388 58.3482 178.1871 -61.2597 0.5011 -179.7366 -179.8063 -0.0441 -0.4962 179.7588 179.8061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 0 182.11189999999993 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25OOONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7;s8;s7;s8;s1s9;s2s10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.451156 0.000000 3.198223 3.197915 0.000000 2.438678 2.438689 1.423737 0.000000 1.424003 2.818182 2.336814 1.420329 0.000000 2.818001 1.424043 2.336805 1.420322 2.412658 0.000000 2.299668 4.150218 3.285085 2.556991 1.380723 3.695078 0.000000 4.149814 2.299665 3.285349 2.556988 3.694940 1.380700 4.868792 0.000000 2.275640 4.601891 4.374473 3.667033 2.260911 4.567038 1.445687 5.819322 0.000000 4.601504 2.275635 4.374573 3.667045 4.566984 2.260924 5.819487 1.445705 6.526348 0.000000 3.734788 5.278014 3.769993 3.228304 2.561525 4.500032 1.474009 5.458592 2.603786 6.618815 0.000000 5.277678 3.734816 3.770519 3.228421 4.499964 2.561558 5.458615 1.474012 6.618641 2.603738 5.673614 0.000000 1.388249 3.767132 4.292437 3.573134 2.236395 4.131810 2.267390 5.431207 1.371236 5.876255 3.694915 6.483481 0.000000 3.766929 1.388252 4.292277 3.573147 4.131894 2.236428 5.431558 2.267393 5.876528 1.371224 6.483821 3.694891 5.003059 0.000000 3.314871 5.655243 5.330669 4.671738 3.292462 5.612668 2.238762 6.834176 1.072494 7.552501 2.945279 7.567047 2.200121 6.905618 0.000000 5.654803 3.314878 5.330817 4.671732 5.612572 3.292457 6.834294 2.238750 7.552434 1.072494 7.567184 2.945141 6.905266 2.200137 8.563674 0.000000 4.099933 5.177846 3.270079 2.869684 2.727405 4.157075 2.143907 4.945542 3.505294 6.237941 1.103117 4.935852 4.394081 6.302317 3.996254 7.134821 0.000000 4.345070 6.096507 4.260970 4.021819 3.300756 5.375399 2.137623 6.394804 2.921394 7.564754 1.100375 6.598487 4.118878 7.368296 2.998601 8.537091 1.773639 0.000000 4.325271 5.811179 4.693556 3.934138 3.256779 5.042708 2.136853 5.871596 2.966806 6.992593 1.100507 6.005333 4.136747 6.917491 3.082491 7.881065 1.775058 1.774601 0.000000 6.091240 4.342743 4.250147 4.014150 5.368802 3.296391 6.388098 2.137382 7.558909 2.925864 6.590913 1.100432 7.363195 4.120517 8.531321 3.007072 5.786522 7.451908 6.992786 0.000000 5.175147 4.099920 3.275634 2.869028 4.153857 2.727144 4.940469 2.143943 6.232561 3.505582 4.929815 1.103114 6.298110 4.394267 7.128759 3.996619 4.074320 5.790463 5.302891 1.773507 0.000000 5.818348 4.327722 4.700753 3.942878 5.052441 3.261554 5.883566 2.137055 7.003539 2.961831 6.018991 1.100449 6.926030 4.134799 7.892778 3.073161 5.325044 7.012062 6.157468 1.774602 1.775189 0.000000 2.060944 4.154150 5.131757 4.459649 3.214795 4.810303 3.330612 6.077034 2.261042 6.304509 4.737936 7.249562 1.068626 5.262502 2.795003 7.297823 5.462092 5.101950 5.123268 8.096636 7.171513 7.679157 0.000000 4.153974 2.060899 5.131449 4.459626 4.810396 3.214807 6.077436 3.330625 6.304877 2.261063 7.249970 4.737922 5.262576 1.068628 7.298288 2.795088 7.175441 8.100980 7.671858 5.104278 5.462302 5.120631 5.307224 0.000000 3.017017 3.016744 1.007803 2.009970 2.600241 2.600455 3.654482 3.655114 4.475059 4.475515 4.395984 4.396858 4.141623 4.141659 5.453039 5.453601 4.076233 4.795479 5.357063 4.785649 4.082898 5.362891 4.829859 4.829656 0.000000 1.2643184 0.4974278 0.4058875 -9.97199 -9.94924 -9.94923 -9.91606 -9.91604 -9.90214 -9.90213 -9.88919 -9.88919 -1.03096 -1.01370 -0.99006 -0.80146 -0.74849 -0.74698 -0.68736 -0.66306 -0.63845 -0.62336 -0.55437 -0.54809 -0.52052 -0.51672 -0.47279 -0.46826 -0.44065 -0.42260 -0.41125 -0.39463 -0.39351 -0.38051 -0.36501 -0.36157 -0.35971 -0.35705 -0.34287 -0.34083 -0.32215 -0.31613 -0.29552 -0.25055 -0.24160 -0.23487 -0.23018 -0.19685 -0.19453 -0.04971 -0.02215 0.01133 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82100 -18.82099 -18.78566 -14.07162 -9.97199 -9.97199 -9.94924 -9.94923 -9.91606 -9.91604 -9.90214 -9.90213 -9.88919 -9.88919 -1.03096 -1.01370 -0.99006 -0.80146 -0.74849 -0.74698 -0.68736 -0.66306 -0.63845 -0.62336 -0.55437 -0.54809 -0.52052 -0.51672 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158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13243 0.85918 0.96332 0.88536 1.14046 1.06853 1.20757 0.27765 0.22899 0.43918 1.13243 0.85918 0.96332 0.88536 1.14018 1.06860 1.20776 0.27704 0.22910 0.43972 1.13254 0.85913 0.96633 0.92783 1.38489 1.12716 0.87003 0.54742 0.41071 0.18989 1.15944 0.83065 0.84581 0.80615 0.93699 1.18331 0.86681 0.01979 0.32802 0.14968 1.17432 0.81399 0.76043 0.33666 0.89943 0.71911 0.92935 -0.05261 0.01834 0.23195 1.17432 0.81399 0.76043 0.33670 0.89932 0.71915 0.92939 -0.05344 0.01856 0.23271 1.17433 0.81404 0.75325 0.39478 0.89011 0.91958 0.80168 -0.05080 -0.09651 0.18624 1.17433 0.81404 0.75325 0.39486 0.89035 0.91957 0.80143 -0.05182 -0.09646 0.18717 1.17430 0.81416 0.75034 0.49762 0.93760 0.88702 0.83043 0.21501 -0.01291 0.26356 1.17430 0.81416 0.75033 0.49760 0.93802 0.88701 0.83004 0.21482 -0.01302 0.26372 1.17413 0.81434 0.72353 0.71318 0.94064 0.88606 0.93047 0.24852 0.16702 0.21019 1.17413 0.81434 0.72353 0.71319 0.94079 0.88604 0.93033 0.24916 0.16695 0.20954 1.17442 0.81413 0.77466 0.44468 0.74475 0.97945 0.84029 0.05273 0.13019 0.21434 1.17442 0.81413 0.77466 0.44470 0.74444 0.97947 0.84056 0.05211 0.13022 0.21493 0.51803 0.21262 0.51802 0.21263 0.50718 0.23442 0.50964 0.25849 0.50976 0.25735 0.50959 0.25824 0.50718 0.23455 0.50980 0.25761 0.51943 0.21681 0.51943 0.21682 0.48139 0.17805 -0.0029 -1.0494 -0.7951 1.3166 -66.1931 -77.9535 -82.0141 -0.0139 -0.0474 -3.8535 9.1938 -2.5666 -6.6273 -0.0139 -0.0474 -3.8535 -0.5123 -51.6405 -25.9061 -0.1758 -12.2599 -28.5149 -0.0561 -13.1585 -22.0251 -0.0094 -2356.5386 -855.0750 -259.4673 0.1079 2.2866 -0.0028 -12.5762 3.4410 -14.2440 -514.7764 -505.4406 -227.6595 1.7531 0.7066 -0.0706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25OOONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7;s8;s7;s8;s1s9;s2s10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.256101 0.000000 3.146807 3.148423 0.000000 2.435487 2.435549 1.525731 0.000000 1.444982 3.175790 2.429022 1.385267 0.000000 3.176827 1.444998 2.429101 1.385260 2.457216 0.000000 2.313985 4.470310 3.476585 2.535380 1.391180 3.602749 0.000000 4.472478 2.313994 3.475580 2.535355 3.603525 1.391193 4.495818 0.000000 2.286888 5.174296 4.484148 3.649839 2.279433 4.632539 1.449126 5.644979 0.000000 5.176338 2.286894 4.483922 3.649836 4.632798 2.279448 5.644030 1.449120 6.619591 0.000000 3.771988 5.361911 4.049916 3.202083 2.577656 4.196170 1.503200 4.724816 2.647112 6.045186 0.000000 5.364777 3.771992 4.047496 3.202030 4.197905 2.577666 4.726573 1.503195 6.048081 2.647091 4.464726 0.000000 1.395206 4.564892 4.295319 3.569613 2.265440 4.403948 2.285630 5.596953 1.385276 6.351708 3.747708 6.322733 0.000000 4.565880 1.395200 4.296290 3.569641 4.403374 2.265450 5.594957 2.285627 6.350185 1.385281 6.319323 3.747692 5.803310 0.000000 3.335375 6.231788 5.485059 4.677586 3.332247 5.659007 2.270218 6.590938 1.088782 7.586038 3.023974 6.868906 2.210662 7.367962 0.000000 6.234196 3.335377 5.484562 4.677583 5.659469 3.332268 6.590185 2.270225 7.586413 1.088784 6.865898 3.023967 7.369989 2.210658 8.514933 0.000000 4.099443 5.025423 3.576714 2.810113 2.703903 3.699954 2.151756 4.037723 3.525777 5.442023 1.102488 3.579448 4.414891 5.878221 4.061228 6.212846 0.000000 4.373392 6.259641 4.500645 3.966231 3.305986 5.105568 2.163064 5.690048 2.978070 7.046175 1.105616 5.360236 4.173056 7.291299 3.105256 7.880310 1.786996 0.000000 4.382591 5.850125 5.000758 3.951420 3.295881 4.712153 2.167750 5.045809 3.005573 6.292138 1.105987 4.675185 4.199427 6.664210 3.142977 7.013487 1.791262 1.781169 0.000000 6.258742 4.372161 4.492587 3.962396 5.103840 3.303848 5.689108 2.163005 7.046268 2.980131 5.358628 1.105644 7.291339 4.173719 7.880897 3.109274 4.379720 6.159640 5.625249 0.000000 5.026238 4.099481 3.576145 2.809963 3.700131 2.703855 4.037419 2.151764 5.442262 3.525840 3.577830 1.102484 5.878983 4.414965 6.212964 4.061326 2.596171 4.380317 3.898194 1.786859 0.000000 5.859099 4.383765 5.001370 3.955190 4.719341 3.298061 5.053498 2.167770 6.301870 3.003374 4.679851 1.105958 6.674552 4.198618 7.023534 3.138844 3.904365 5.629985 4.626489 1.781187 1.791389 0.000000 2.110058 5.132745 5.116795 4.497663 3.275852 5.221062 3.362986 6.446545 2.274298 7.049956 4.801374 7.287261 1.087120 6.341165 2.777838 8.062164 5.500002 5.161490 5.193968 8.250439 6.907635 7.626688 0.000000 5.133214 2.110049 5.118338 4.497706 5.220089 3.275861 6.443930 3.362983 7.047540 2.274301 7.283314 4.801359 6.340365 1.087121 8.059088 2.777828 6.906574 8.249955 7.615488 5.162535 5.500098 5.192754 6.724348 0.000000 2.923722 2.925884 1.002958 2.019047 2.692520 2.692841 3.899321 3.898660 4.650463 4.650613 4.744080 4.742089 4.161032 4.162482 5.687789 5.687674 4.417667 5.197060 5.674586 5.189516 4.417319 5.675645 4.814086 4.816224 0.000000 1.1568730 0.4821020 0.4116907 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5305 LenP2D= 18059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.857645705506 -666.856085363448 0.001560342057 -667.057054152329 -0.200968788880 -667.062063001127 -0.005008848799 -667.113723311030 -0.051660309903 -667.116602424969 -0.002879113939 -667.116737063996 -0.000134639027 -667.116775061854 -0.000037997858 -667.116779368626 -0.000004306772 -667.116811286232 -0.000031917606 -667.116811457199 -0.000000170967 -667.116811462923 -0.000000005724 -667.116811545679 -0.000000082755 -667.116811557996 -0.000000012317 -667.116811558471 -0.000000000475 -667.116811558482 -0.000000000011 -667.116811558493 -0.000000000011 -667.116811558 17 6.646983131270e+02 -3.347256702808e+03 1.121420324604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12671563e-03 -4.12872497e-01 -3.12823445e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006443796 0.001435666 0.003474199 -0.006423130 0.001450674 0.003524879 0.000150649 0.023871555 0.050717590 -0.000111578 -0.029141939 -0.029683473 -0.010049165 0.006439099 -0.007411122 0.010039391 0.006428202 -0.007462910 -0.002140959 -0.009258137 0.000038767 0.002140922 -0.009241851 -0.000051262 -0.002547722 0.006436223 0.001867404 0.002552540 0.006441100 0.001863048 -0.000860460 0.018168061 -0.001379595 0.000861424 0.018144588 -0.001393730 -0.001274379 -0.005165817 0.001651156 0.001290635 -0.005162643 0.001662913 0.011055283 -0.002149105 -0.003586303 -0.011074676 -0.002151331 -0.003532118 -0.000726554 -0.001259592 0.000137386 0.003327513 0.000852113 0.001215850 0.001912719 0.000587725 -0.003547531 -0.003305177 0.000893971 0.001262201 0.000738572 -0.001265801 0.000158086 -0.001970262 0.000550819 -0.003518355 0.005744340 -0.012971654 -0.001034965 -0.005762177 -0.012968314 -0.001003455 -0.000011545 -0.000963615 -0.003968659 0.050717590 0.009766588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.137298368756 -667.137426057007 -0.000127688251 -667.137423612049 0.000002444959 -667.137427077593 -0.000003465544 -667.137389303838 0.000037773755 -667.137389402834 -0.000000098996 -667.137389515444 -0.000000112610 -667.137389564335 -0.000000048890 -667.137389590100 -0.000000025765 -667.137389590163 -0.000000000063 -667.137389590175 -0.000000000012 -667.137389590186 -0.000000000012 -667.137389590 12 6.640818700829e+02 -3.319096487260e+03 1.107708977946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822085 -18.822078 -18.784060 -14.063721 -9.977076 -9.977059 -9.956662 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13243 0.85923 0.96171 0.88475 1.08812 1.11626 1.20381 0.25420 0.29029 0.42624 1.13243 0.85923 0.96172 0.88475 1.08783 1.11633 1.20400 0.25353 0.29022 0.42694 1.13266 0.85906 0.97494 0.94206 1.38106 1.09645 0.85539 0.54959 0.36990 0.24232 1.15925 0.83098 0.82180 0.77013 0.95022 1.26779 0.81106 -0.00213 0.41840 0.14800 1.17434 0.81403 0.75903 0.33142 0.88098 0.74118 0.91686 -0.02382 0.05199 0.18729 1.17434 0.81403 0.75903 0.33147 0.88094 0.74105 0.91702 -0.02495 0.05191 0.18858 1.17438 0.81407 0.75564 0.40540 0.86995 0.90395 0.81399 -0.04032 -0.07096 0.14839 1.17438 0.81407 0.75565 0.40538 0.87050 0.90414 0.81324 -0.04156 -0.07124 0.14995 1.17433 0.81420 0.74914 0.51151 0.91520 0.88072 0.84302 0.20410 0.00309 0.25112 1.17433 0.81420 0.74914 0.51151 0.91577 0.88082 0.84234 0.20395 0.00277 0.25156 1.17417 0.81433 0.72271 0.72611 0.94418 0.86830 0.92589 0.24735 0.16202 0.21065 1.17417 0.81433 0.72271 0.72611 0.94431 0.86819 0.92586 0.24762 0.16193 0.21036 1.17446 0.81416 0.77435 0.45979 0.74446 0.97494 0.82315 0.06589 0.13016 0.18759 1.17446 0.81416 0.77436 0.45979 0.74392 0.97514 0.82348 0.06501 0.13001 0.18861 0.51125 0.22839 0.51125 0.22839 0.50804 0.24501 0.50720 0.25787 0.50766 0.26221 0.50718 0.25775 0.50804 0.24503 0.50767 0.26232 0.51083 0.23139 0.51082 0.23139 0.48409 0.16553 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.217041 -0.216987 -0.403432 -0.175492 0.166695 0.166577 0.225496 0.225481 -0.346409 -0.346390 -0.795699 -0.795603 -0.148942 -0.148935 0.260352 0.260354 0.246946 0.234932 0.230137 0.235073 0.246924 0.230008 0.257781 0.257788 0.350387 0.00000 -2.92539878e-03 -8.20401858e-02 -7.92583941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0074 -0.2085 -2.0145 2.0253 -65.6371 -76.9264 -83.8300 -0.0268 -0.0559 -5.8711 9.8274 -1.4619 -8.3655 -0.0268 -0.0559 -5.8711 -0.6227 -23.6683 -50.5785 -0.2081 -19.9590 -38.4204 -0.0677 -14.9970 -24.3202 -0.0411 -2285.8771 -825.0895 -417.9496 0.3249 1.8448 0.5914 65.2109 2.9085 23.4830 -466.4851 -515.9920 -237.3978 9.7474 0.6354 0.1155 0 -667.1373896 5.03E-9 2.475E-4 7.306429,-1.0868785,-6.2195504,-0.0199327,-0.0415517,-4.3650105 C01 [X(C10H11N1O3)] -0.0029254 -0.0820402 -0.7925839 @ -0.000428755 0.000305533 0.000478324 0.000426208 0.000304569 0.000482639 -0.000000817 0.000014178 -0.000346085 0.000000644 -0.000479767 0.000798066 -0.000728514 -0.000133554 -0.000441919 0.000735155 -0.000134858 -0.000458931 0.000100124 -0.000064581 -0.000066383 -0.000103822 -0.000064222 -0.000064535 -0.000029371 0.000298041 0.000243917 0.000024918 0.000300812 0.000255419 -0.000063596 0.000375555 -0.000066814 0.000062141 0.000375392 -0.000061668 0.000191697 -0.000224138 -0.000298732 -0.000187790 -0.000225598 -0.000304695 0.000095872 -0.000061331 -0.000006372 -0.000095923 -0.000060693 -0.000004459 -0.000012103 -0.000088662 0.000035968 0.000028706 -0.000066035 -0.000001149 0.000015223 -0.000065719 -0.000023903 -0.000030762 -0.000067157 -0.000006683 0.000011668 -0.000087524 0.000039081 -0.000010296 -0.000065333 -0.000026108 0.000008435 -0.000059339 -0.000073288 -0.000008829 -0.000059367 -0.000074556 -0.000000214 0.000033797 -0.000007134 182.11189999999993 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25OOONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7;s8;s7;s8;s1s9;s2s10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000288656 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25OOONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7;s8;s7;s8;s1s9;s2s10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22655.inp" -scrdir="/scratch/" chk=000288656-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288656 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000911 0.000259 0.090699 0.020813 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.364799e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.1682735650 162 380 162 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25OOONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7;s8;s7;s8;s1s9;s2s10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.256101 0.000000 3.146807 3.148423 0.000000 2.435487 2.435549 1.525731 0.000000 1.444981 3.175790 2.429021 1.385266 0.000000 3.176827 1.444999 2.429101 1.385260 2.457216 0.000000 2.313985 4.470311 3.476585 2.535380 1.391181 3.602749 0.000000 4.472478 2.313994 3.475580 2.535354 3.603524 1.391193 4.495818 0.000000 2.286887 5.174296 4.484148 3.649838 2.279434 4.632538 1.449126 5.644978 0.000000 5.176339 2.286894 4.483922 3.649836 4.632798 2.279448 5.644030 1.449120 6.619590 0.000000 3.771987 5.361911 4.049916 3.202082 2.577656 4.196169 1.503200 4.724816 2.647113 6.045186 0.000000 5.364776 3.771992 4.047496 3.202029 4.197904 2.577665 4.726573 1.503195 6.048080 2.647090 4.464725 0.000000 1.395206 4.564892 4.295320 3.569613 2.265441 4.403948 2.285631 5.596953 1.385276 6.351709 3.747708 6.322732 0.000000 4.565880 1.395200 4.296290 3.569641 4.403373 2.265450 5.594957 2.285627 6.350185 1.385281 6.319323 3.747692 5.803310 0.000000 3.335374 6.231788 5.485059 4.677585 3.332247 5.659006 2.270218 6.590937 1.088782 7.586038 3.023974 6.868905 2.210661 7.367961 0.000000 6.234196 3.335377 5.484562 4.677584 5.659468 3.332268 6.590185 2.270226 7.586413 1.088785 6.865898 3.023968 7.369989 2.210659 8.514933 0.000000 4.099443 5.025423 3.576713 2.810112 2.703902 3.699953 2.151755 4.037723 3.525777 5.442023 1.102487 3.579448 4.414891 5.878221 4.061227 6.212846 0.000000 4.373391 6.259641 4.500645 3.966230 3.305986 5.105567 2.163064 5.690047 2.978070 7.046175 1.105616 5.360236 4.173056 7.291298 3.105255 7.880310 1.786996 0.000000 4.382590 5.850125 5.000758 3.951419 3.295881 4.712153 2.167750 5.045809 3.005573 6.292138 1.105987 4.675184 4.199427 6.664210 3.142976 7.013487 1.791262 1.781169 0.000000 6.258742 4.372161 4.492587 3.962396 5.103840 3.303847 5.689107 2.163005 7.046267 2.980130 5.358627 1.105644 7.291339 4.173719 7.880896 3.109274 4.379720 6.159639 5.625249 0.000000 5.026238 4.099481 3.576145 2.809963 3.700131 2.703855 4.037419 2.151764 5.442261 3.525840 3.577829 1.102484 5.878983 4.414965 6.212963 4.061327 2.596170 4.380316 3.898193 1.786859 0.000000 5.859099 4.383765 5.001370 3.955190 4.719341 3.298061 5.053499 2.167771 6.301870 3.003374 4.679851 1.105959 6.674553 4.198619 7.023534 3.138844 3.904365 5.629985 4.626490 1.781186 1.791390 0.000000 2.110058 5.132745 5.116795 4.497663 3.275853 5.221062 3.362986 6.446545 2.274298 7.049957 4.801375 7.287261 1.087120 6.341166 2.777838 8.062165 5.500002 5.161490 5.193969 8.250439 6.907635 7.626689 0.000000 5.133214 2.110048 5.118338 4.497706 5.220089 3.275862 6.443930 3.362983 7.047540 2.274302 7.283314 4.801359 6.340365 1.087121 8.059088 2.777828 6.906574 8.249955 7.615488 5.162535 5.500099 5.192754 6.724348 0.000000 2.923722 2.925884 1.002958 2.019047 2.692519 2.692841 3.899321 3.898660 4.650463 4.650613 4.744079 4.742088 4.161032 4.162482 5.687788 5.687675 4.417667 5.197059 5.674585 5.189517 4.417319 5.675646 4.814086 4.816224 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25OOONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7;s8;s7;s8;s1s9;s2s10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1568731 0.4821020 0.4116907 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= 5671 NPrTT= 29247 LenC2= 5305 LenP2D= 18059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.903569462561 -666.901770022773 0.001799439788 -667.082857453840 -0.181087431067 -667.093893761147 -0.011036307307 -667.134034484418 -0.040140723271 -667.137154384972 -0.003119900553 -667.137379537597 -0.000225152625 -667.137401926544 -0.000022388947 -667.137404750065 -0.000002823521 -667.137367997763 0.000036752302 -667.137368106015 -0.000000108252 -667.137368261822 -0.000000155806 -667.137368412020 -0.000000150198 -667.137368417089 -0.000000005069 -667.137368417454 -0.000000000365 -667.137368417507 -0.000000000053 -667.137368417527 -0.000000000020 -667.137368418 17 6.640819440704e+02 -3.319096679551e+03 1.107709093498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 3.14D+02 1.38D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 9.73D+01 2.09D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 8.33D-01 1.27D-01. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 4.97D-04 2.24D-03. 52 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 1.10D-07 3.68D-05. 8 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 8.81D-12 4.13D-07. 3 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 1.05D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.106 -0.028 129.784 0.002 -0.118 86.910 279.450 -0.079 254.680 0.000 -2.705 160.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1031.200S 2018-04-14T08:30:01.000+02:00 -18.82209 -18.82208 -18.78406 -14.06372 -9.97708 -9.97706 -9.95666 -9.95665 -9.92313 -9.92311 -9.90781 -9.90780 -9.89621 -9.89620 -1.01505 -1.00770 -0.95351 -0.81364 -0.74645 -0.74249 -0.69083 -0.66092 -0.63938 -0.61968 -0.55592 -0.53991 -0.52667 -0.49568 -0.46964 -0.46747 -0.43756 -0.42553 -0.40357 -0.39458 -0.39138 -0.38389 -0.36383 -0.35992 -0.35917 -0.35597 -0.34154 -0.33474 -0.33018 -0.31591 -0.30855 -0.24530 -0.24107 -0.23930 -0.22222 -0.21323 -0.19534 -0.06697 -0.02806 0.00203 0.02801 0.04563 0.05615 0.07846 0.07859 0.10181 0.10219 0.12106 0.12727 0.13141 0.13164 0.13520 0.14051 0.15501 0.16343 0.16519 0.17333 0.18111 0.20093 0.20608 0.21939 0.23956 0.24016 0.26037 0.26948 0.28104 0.28627 0.28854 0.29414 0.32150 0.32298 0.32595 0.33606 0.34142 0.34730 0.34961 0.35661 0.36205 0.36761 0.37567 0.37602 0.38790 0.41387 0.42883 0.44093 0.44149 0.46006 0.46904 0.49861 0.50212 0.52610 0.55176 0.56216 0.57800 0.62327 0.63299 0.64022 0.66897 0.68081 0.68599 0.74015 0.74180 0.76223 0.76720 0.79160 0.81230 0.81423 0.84406 0.84800 0.88570 0.89469 0.91376 0.91704 0.93860 0.94976 0.96607 1.04378 1.05519 1.07170 1.08327 1.10240 1.12344 1.12384 1.18778 1.22769 1.25249 1.26355 1.29715 1.32783 1.34584 1.48269 1.67955 1.71071 1.72880 22.31106 22.42040 22.45942 22.46082 22.59727 22.62821 22.63398 22.64846 22.72342 22.74708 31.52262 41.47337 41.49793 41.50409 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.217036 -0.216984 -0.403438 -0.175369 0.166655 0.166549 0.225446 0.225424 -0.346423 -0.346401 -0.795682 -0.795582 -0.148913 -0.148907 0.260371 0.260372 0.246936 0.234933 0.230126 0.235075 0.246913 0.229997 0.257772 0.257779 0.350388 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 O O N C C C C C C C C C C -0.217036 -0.216984 -0.053050 -0.175369 0.166655 0.166549 0.225446 0.225424 -0.086053 -0.086029 -0.083687 -0.083597 0.108859 0.108872 0.00000 -7.94909174e-04 1.54499431e-01 -7.81757932e-01 1.67105974e+02 -2.80341053e-02 1.29784260e+02 2.34770649e-03 -1.18327235e-01 8.69097542e+01 -15.9990 -10.8499 -5.3970 -0.0003 0.0003 0.0006 11.2169 39.0240 65.6968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4846 38.7270 65.6852 102.3623 103.4205 121.2579 163.6812 190.2778 220.5900 230.3809 251.4593 326.0276 379.2737 398.2336 417.7171 484.8784 519.7990 599.7609 608.6111 629.6796 640.8524 652.9442 673.2083 741.9442 744.8142 780.1976 821.2936 859.3706 860.1704 861.0216 865.8744 942.3201 946.6465 991.0100 993.3053 1045.2687 1046.5866 1048.4633 1049.2845 1122.2810 1122.9001 1188.9138 1248.5500 1249.9020 1268.4485 1317.8806 1392.0305 1392.3033 1413.7993 1419.7293 1465.9958 1467.7742 1468.7759 1475.4233 1476.8005 1479.8455 1626.7091 1641.0444 2981.8770 2982.5586 3058.8602 3059.3499 3097.1195 3098.0465 3213.6974 3213.7668 3254.3503 3254.4142 3415.7471 3.7765 3.7261 4.9839 1.0428 2.3467 1.4717 5.6898 3.4563 3.6616 3.5124 3.3291 2.7707 1.3935 4.3827 3.4554 6.2409 5.6323 3.9847 3.4422 5.0383 5.6654 4.4587 6.0640 1.4082 1.3192 7.3779 9.4179 2.5197 1.3293 1.8991 5.2857 3.5142 3.4007 1.7872 1.7182 1.5961 1.5738 2.3422 2.2713 1.5661 1.8569 3.1880 1.6697 1.6985 1.2058 6.4720 1.2678 1.4677 2.7468 4.1533 1.0832 1.0532 1.0883 5.0627 1.0603 4.8199 7.8667 8.5301 1.0374 1.0374 1.0979 1.0978 1.0983 1.0979 1.0924 1.0925 1.1066 1.1066 1.0680 0.0001 0.0033 0.0127 0.0064 0.0148 0.0127 0.0898 0.0737 0.1050 0.1098 0.1240 0.1735 0.1181 0.4095 0.3552 0.8645 0.8966 0.8445 0.7512 1.1770 1.3709 1.1200 1.6192 0.4567 0.4312 2.6460 3.7428 1.0964 0.5795 0.8295 2.3349 1.8385 1.7955 1.0341 0.9988 1.0274 1.0157 1.5170 1.4734 1.1622 1.3795 2.6550 1.5335 1.5634 1.1431 6.6228 1.4474 1.6763 3.2349 4.9324 1.3716 1.3368 1.3832 6.4933 1.3625 6.2190 12.2648 13.5345 5.4348 5.4372 6.0526 6.0540 6.2071 6.2085 6.6475 6.6479 6.9051 6.9052 7.3415 0.1855 1.7448 3.5661 0.1419 2.4729 0.9333 0.2754 8.4302 1.3536 0.4999 3.8814 0.8090 145.6966 19.7274 0.5926 4.2760 11.7028 0.3571 1.9797 0.3918 16.3711 0.1966 34.9666 53.8313 19.5700 93.6784 93.5485 15.4930 1.1401 11.4038 8.5240 6.6043 21.8366 11.6816 0.6237 0.3073 13.9516 16.7233 59.6667 33.3146 4.6043 8.0201 0.5499 0.7279 28.4520 10.3284 0.0867 5.6820 30.2179 0.0840 15.7163 0.2342 4.5990 5.8028 19.8922 26.9816 5.2505 0.5884 6.9238 53.7145 6.4004 29.3372 21.5374 4.2990 4.8088 0.8656 1.6325 1.2943 7.1106 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.02 -0.15 -0.05 -0.02 0.15 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.02 0.07 0.02 -0.02 -0.07 0.00 0.04 0.00 0.00 -0.04 0.00 0.07 0.02 0.23 0.07 -0.02 -0.23 -0.05 0.03 -0.14 -0.05 -0.03 0.14 0.01 0.05 0.04 0.01 -0.05 -0.04 0.04 0.00 0.17 0.02 -0.07 0.37 0.20 0.13 0.29 0.02 0.08 -0.37 0.04 0.00 -0.17 0.20 -0.13 -0.29 -0.08 0.04 -0.24 -0.08 -0.04 0.24 0.01 0.00 0.00 -0.09 0.01 -0.07 0.09 0.01 -0.07 0.00 0.16 -0.05 0.00 0.10 -0.07 0.00 0.03 -0.05 0.00 0.03 -0.05 0.08 -0.03 0.03 -0.08 -0.03 0.03 0.05 -0.08 0.06 -0.05 -0.08 0.06 0.19 -0.03 0.09 -0.19 -0.03 0.09 -0.06 -0.06 0.00 0.06 -0.06 0.00 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