Gaussian 09 GINC-KIMIK2021 CBGUSER 000221644 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,8,12,10,11,6,7,4,5,9,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s1;s2s3s4;s6;s7s10;s2;s8;s12;s6;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29605.inp" -scrdir="/scratch/" chk=000221644.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 000221644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 15.9949146 15.9949146 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 0 0 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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 8 10 10 11 12 12 12 13 13 13 14 14 14 5 8 9 12 9 5 6 9 7 10 15 11 16 13 17 18 11 19 20 14 21 22 23 24 25 26 27 28 1.3602 1.4698 1.387 1.4598 1.2076 1.417 1.4042 1.4759 1.4082 1.3941 1.0945 1.393 1.0843 1.5144 1.1025 1.1032 1.4013 1.087 1.0915 1.5156 1.105 1.1048 1.0951 1.1036 1.0982 1.0957 1.1008 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 5 5 6 1 1 4 4 4 10 5 5 11 1 1 1 13 13 17 2 2 3 6 6 11 7 7 10 2 2 2 14 14 21 8 8 8 23 23 24 12 12 12 26 26 27 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 6 9 9 4 7 7 10 15 15 11 16 16 13 17 18 17 18 18 3 4 4 11 19 19 10 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 119.1523 117.7501 118.5156 121.6269 119.8535 114.4247 124.7043 120.8574 120.8503 118.7217 120.428 119.0281 121.0555 119.9161 102.3127 108.3427 108.2095 113.3087 112.9601 111.1251 120.953 108.4795 130.5525 119.8162 120.1022 120.0815 120.9071 119.4905 119.602 109.9563 100.9217 108.6344 113.2637 112.5049 110.8713 111.7103 110.5729 111.8272 108.0329 108.427 106.033 111.5087 110.9349 111.5861 107.4943 107.9295 107.1792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 5 12 12 9 9 9 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 15 15 5 5 16 16 1 1 1 17 17 17 18 18 18 6 6 19 19 2 2 2 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 8 8 8 9 9 12 12 12 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 14 4 7 13 17 18 3 4 14 21 22 1 7 1 7 10 15 10 15 2 3 2 3 11 16 11 16 11 19 11 19 10 20 10 20 23 24 25 23 24 25 23 24 25 7 20 7 20 26 27 28 26 27 28 26 27 28 -176.7336 4.6045 178.2539 -61.8093 58.7735 1.2656 -177.4678 78.2082 -161.9232 -45.3088 -176.8396 1.8789 3.8952 -177.3862 -1.6145 178.4061 177.6641 -2.3154 -144.2787 37.151 36.4659 -142.1045 177.6235 -2.1854 -0.9573 179.2338 0.4401 -179.6274 -179.5808 0.3517 -0.2606 179.9496 179.5506 -0.2392 -166.8108 -46.4569 71.4553 76.7804 -162.8658 -44.9536 -50.7171 69.6367 -172.4511 0.5235 -179.6869 -179.409 0.3805 172.1175 -68.0998 51.336 60.0613 179.8439 -60.7202 -66.6574 53.1253 172.5611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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= 5830 LenP2D= 19466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.55D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00237 0.00556 0.00862 0.00886 0.01684 0.01859 0.01904 0.02020 0.02074 0.02092 0.02097 0.02119 0.02126 0.02142 0.02294 0.05063 0.05406 0.05574 0.05704 0.05722 0.05802 0.05866 0.05926 0.06194 0.11024 0.11705 0.13503 0.13805 0.15454 0.15693 0.15997 0.16000 0.16001 0.16005 0.16032 0.16039 0.16078 0.16415 0.21919 0.22013 0.22347 0.22722 0.23649 0.24666 0.24868 0.25319 0.28120 0.29455 0.30711 0.31298 0.32204 0.33109 0.33249 0.33272 0.33370 0.33382 0.33643 0.33934 0.34122 0.34168 0.34308 0.34430 0.34652 0.35135 0.35338 0.35697 0.36024 0.38842 0.41375 0.43129 0.44598 0.45128 0.46376 0.47785 0.50446 0.53306 0.91675 RFO step: Lambda=-1.01608865D-07. 1 2 3 0.00113334 0.00000122 0.00000000 0.00000112 0.00000009 0.00000009 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 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 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 2.62701 2.79726 2.67614 2.81550 2.36827 2.71257 2.68547 2.82036 2.68665 2.66045 2.06469 2.66274 2.06573 2.88355 2.09671 2.09616 2.67036 2.06810 2.07107 2.89577 2.08303 2.08693 2.08885 2.08378 2.08411 2.09034 2.08397 2.08626 2.07239 2.02137 2.06737 2.12908 2.08660 2.05240 2.14318 2.08750 2.12524 2.05340 2.10455 2.10285 2.09916 2.08118 1.85363 1.91092 1.90859 1.94568 1.94518 1.89913 2.12392 1.92706 2.23218 2.08071 2.09847 2.10400 2.10263 2.08219 2.09836 1.93623 1.80964 1.89703 1.95461 1.93860 1.92307 1.92133 1.92846 1.92956 1.89914 1.89777 1.88676 1.91618 1.93127 1.93602 1.88886 1.88916 1.90120 3.13841 0.01234 3.13866 -1.04164 1.03763 0.04286 -3.09199 1.49505 -2.68701 -0.64130 -3.11572 0.01086 0.04356 -3.11304 -0.01130 3.13283 3.11304 -0.02601 -2.92769 0.22117 0.23179 -2.90254 3.12247 -0.01686 -0.00330 3.14056 0.00390 -3.13528 -3.14031 0.00370 -0.00429 3.13886 3.13506 -0.00497 -3.13783 -1.03973 1.04825 1.06511 -3.11998 -1.03200 -1.06068 1.03742 3.12540 0.00405 -3.13912 -3.13996 0.00005 3.05971 -1.13965 0.97254 1.04696 3.13078 -1.04021 -1.11147 0.97235 3.08454 0.00005 -0.00004 -0.00014 0.00006 0.00001 0.00003 0.00003 -0.00002 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00006 -0.00004 0.00007 -0.00003 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00004 0.00003 0.00007 -0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00020 -0.00004 0.00004 0.00004 -0.00008 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00005 -0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00006 -0.00001 -0.00002 -0.00004 0.00001 -0.00008 -0.00014 0.00013 -0.00001 0.00002 0.00009 -0.00013 0.00002 0.00000 0.00007 -0.00002 0.00006 0.00025 0.00020 0.00028 0.00031 0.00028 -0.00029 -0.00022 0.00015 0.00016 0.00020 -0.00002 0.00003 0.00005 0.00010 -0.00001 -0.00003 -0.00008 -0.00010 -0.00006 0.00002 0.00001 0.00008 0.00003 0.00009 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00007 -0.00004 0.00129 0.00113 0.00124 0.00132 0.00115 0.00126 0.00134 0.00118 0.00129 0.00003 0.00001 0.00000 -0.00002 -0.00007 -0.00005 0.00004 -0.00013 -0.00011 -0.00002 -0.00010 -0.00008 0.00001 0.00010 -0.00009 -0.00026 0.00010 -0.00001 0.00005 0.00010 -0.00005 -0.00006 -0.00003 -0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00013 0.00014 -0.00015 0.00017 -0.00002 -0.00001 -0.00010 0.00011 0.00006 -0.00002 -0.00003 -0.00003 0.00011 -0.00008 0.00009 -0.00002 0.00008 -0.00001 -0.00014 0.00001 -0.00007 0.00000 0.00007 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00012 -0.00023 -0.00004 0.00016 0.00006 0.00014 0.00014 -0.00006 0.00009 -0.00003 -0.00001 -0.00013 0.00027 -0.00017 0.00006 -0.00011 0.00002 -0.00007 -0.00022 0.00001 0.00073 0.00075 0.00080 -0.00005 -0.00007 0.00049 0.00049 0.00052 0.00020 -0.00002 0.00006 -0.00016 -0.00001 0.00004 0.00013 0.00018 -0.00128 -0.00130 -0.00141 -0.00144 -0.00019 -0.00022 0.00005 0.00001 0.00001 -0.00012 -0.00004 -0.00017 -0.00005 -0.00001 -0.00001 0.00003 0.00086 0.00087 0.00073 0.00083 0.00084 0.00070 0.00093 0.00094 0.00080 0.00001 -0.00002 0.00015 0.00011 0.00061 0.00054 0.00038 0.00086 0.00080 0.00063 0.00052 0.00045 0.00029 0.00015 -0.00010 -0.00022 0.00013 0.00006 0.00004 0.00006 -0.00005 -0.00010 0.00000 -0.00001 0.00004 -0.00002 0.00005 0.00000 0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00007 0.00010 -0.00011 0.00021 -0.00009 0.00002 -0.00013 0.00010 0.00003 0.00000 -0.00003 -0.00004 0.00012 -0.00008 0.00006 -0.00005 0.00014 0.00004 -0.00016 -0.00003 -0.00006 0.00002 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00006 -0.00012 -0.00017 -0.00004 0.00014 0.00002 0.00016 0.00006 -0.00020 0.00022 -0.00005 0.00000 -0.00003 0.00014 -0.00015 0.00006 -0.00003 -0.00001 -0.00001 0.00003 0.00022 0.00101 0.00106 0.00108 -0.00034 -0.00030 0.00064 0.00064 0.00072 0.00019 0.00001 0.00012 -0.00006 -0.00002 0.00001 0.00005 0.00008 -0.00133 -0.00129 -0.00140 -0.00136 -0.00016 -0.00014 0.00003 0.00005 -0.00001 -0.00011 -0.00004 -0.00015 -0.00006 0.00000 -0.00008 -0.00002 0.00215 0.00199 0.00196 0.00215 0.00200 0.00196 0.00227 0.00212 0.00209 0.00005 -0.00002 0.00015 0.00009 0.00054 0.00049 0.00042 0.00074 0.00069 0.00062 0.00041 0.00037 0.00029 2.62717 2.79716 2.67592 2.81562 2.36834 2.71261 2.68553 2.82031 2.68655 2.66045 2.06468 2.66278 2.06571 2.88360 2.09671 2.09617 2.67030 2.06809 2.07107 2.89577 2.08300 2.08691 2.08885 2.08380 2.08409 2.09034 2.08397 2.08623 2.07232 2.02147 2.06726 2.12928 2.08651 2.05243 2.14305 2.08760 2.12527 2.05339 2.10452 2.10282 2.09927 2.08109 1.85369 1.91087 1.90873 1.94572 1.94503 1.89910 2.12385 1.92708 2.23223 2.08072 2.09843 2.10403 2.10264 2.08212 2.09842 1.93612 1.80948 1.89698 1.95475 1.93863 1.92323 1.92139 1.92826 1.92978 1.89909 1.89778 1.88673 1.91632 1.93113 1.93608 1.88883 1.88915 1.90119 3.13844 0.01255 3.13966 -1.04058 1.03871 0.04252 -3.09229 1.49569 -2.68636 -0.64057 -3.11554 0.01087 0.04368 -3.11310 -0.01132 3.13285 3.11309 -0.02593 -2.92902 0.21988 0.23038 -2.90390 3.12231 -0.01700 -0.00327 3.14061 0.00389 -3.13539 -3.14035 0.00355 -0.00435 3.13886 3.13498 -0.00499 -3.13569 -1.03774 1.05021 1.06726 -3.11798 -1.03003 -1.05841 1.03954 3.12749 0.00409 -3.13913 -3.13981 0.00015 3.06025 -1.13916 0.97295 1.04769 3.13147 -1.03960 -1.11106 0.97272 3.08484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000021 0.005799 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.678916e-07 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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 8 10 10 11 12 12 12 13 13 13 14 14 14 5 8 9 12 9 5 6 9 7 10 15 11 16 13 17 18 11 19 20 14 21 22 23 24 25 26 27 28 1.3902 1.4802 1.4162 1.4899 1.2532 1.4354 1.4211 1.4925 1.4217 1.4079 1.0926 1.4091 1.0931 1.5259 1.1095 1.1092 1.4131 1.0944 1.096 1.5324 1.1023 1.1044 1.1054 1.1027 1.1029 1.1062 1.1028 1.104 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 5 5 6 1 1 4 4 4 10 5 5 11 1 1 1 13 13 17 2 2 3 6 6 11 7 7 10 2 2 2 14 14 21 8 8 8 23 23 24 12 12 12 26 26 27 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 6 9 9 4 7 7 10 15 15 11 16 16 13 17 18 17 18 18 3 4 4 11 19 19 10 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 118.739 115.8162 118.4517 121.9872 119.5535 117.594 122.7953 119.6048 121.7672 117.6509 120.5817 120.4846 120.2727 119.2426 106.2054 109.4875 109.3539 111.4795 111.4509 108.8121 121.6914 110.4125 127.8948 119.2161 120.2333 120.5504 120.4721 119.3009 120.227 110.9381 103.6849 108.6917 111.9911 111.0739 110.1837 110.0843 110.4928 110.5558 108.8127 108.7344 108.1035 109.7892 110.6539 110.9257 108.2239 108.2409 108.931 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 5 5 5 12 12 9 9 9 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 15 15 5 5 16 16 1 1 1 17 17 17 18 18 18 6 6 19 19 2 2 2 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 5 5 8 8 8 9 9 12 12 12 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 4 7 13 17 18 3 4 14 21 22 1 7 1 7 10 15 10 15 2 3 2 3 11 16 11 16 11 19 11 19 10 20 10 20 23 24 25 23 24 25 23 24 25 7 20 7 20 26 27 28 26 27 28 26 27 179.8174 0.7069 179.8317 -59.6817 59.4519 2.4559 -177.1582 85.6601 -153.9542 -36.7435 -178.5178 0.6222 2.4959 -178.3641 -0.6476 179.4982 178.3641 -1.4902 -167.7442 12.6719 13.2803 -166.3035 178.9043 -0.9661 -0.189 179.9406 0.2235 -179.6382 -179.9264 0.2119 -0.246 179.8433 179.6257 -0.285 -179.7846 -59.5723 60.0602 61.0262 -178.7615 -59.129 -60.7726 59.4398 179.0722 0.232 -179.8581 -179.9067 0.0032 175.3084 -65.2973 55.7223 59.9863 179.3806 -59.5998 -63.6827 55.7116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:13,14,8,12,10,11,6,7,4,5,9,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s1;s2s3s4;s6;s7s10;s2;s8;s12;s6;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.956358 0.000000 2.832483 2.259426 0.000000 2.334941 2.323767 2.440151 0.000000 1.360155 3.582167 3.091566 1.417035 0.000000 3.623446 2.733665 3.584821 1.404243 2.424830 0.000000 2.452325 4.722051 4.462704 2.457200 1.408166 2.810067 0.000000 1.469766 5.416085 4.155372 3.702120 2.440881 4.863642 2.882271 0.000000 2.754788 1.386987 1.207607 1.475950 2.525845 2.492735 3.816145 4.217654 0.000000 4.152185 4.096959 4.804435 2.433763 2.796255 1.394108 2.430950 5.097699 3.778509 0.000000 3.691430 4.911250 5.149431 2.810990 2.413948 2.418659 1.393025 4.273803 4.286357 1.401307 0.000000 4.991075 1.459799 2.700118 3.696722 4.876379 4.148155 6.107171 6.410236 2.437259 5.525225 6.361883 0.000000 2.324434 5.873819 4.290104 4.631608 3.625202 5.947168 4.339930 1.514422 4.698247 6.404777 5.717287 6.580051 0.000000 5.788776 2.436854 3.140956 4.347155 5.602728 4.630568 6.793223 7.208770 3.114627 5.999607 6.944626 1.515588 7.382890 0.000000 4.488038 2.434847 3.787367 2.155668 3.414040 1.094471 3.904485 5.820127 2.684452 2.164928 3.414737 3.687472 6.784580 4.007854 0.000000 2.748728 5.683150 5.192437 3.444097 2.175791 3.894332 1.084327 2.583807 4.698231 3.410332 2.150102 7.025596 4.096992 7.745885 4.988750 0.000000 2.096553 5.796274 4.895658 4.056484 2.734690 5.066406 2.824956 1.102476 4.751670 5.114898 4.158238 6.872088 2.197773 7.813916 6.065119 2.329544 0.000000 2.095403 5.948938 4.574493 4.008592 2.711923 5.038880 2.841397 1.103222 4.664114 5.110647 4.172762 6.993871 2.194095 7.616170 6.033464 2.382380 1.819136 0.000000 5.238789 4.750077 5.709322 3.417240 3.883256 2.155290 3.412656 6.163094 4.646683 1.087026 2.161550 6.115937 7.488298 6.485664 2.493609 4.302682 6.133340 6.134631 0.000000 4.593389 5.970201 6.225772 3.902452 3.404336 3.405247 2.151494 4.935067 5.377644 2.160128 1.091508 7.425190 6.433109 7.989594 4.313773 2.471163 4.685238 4.715632 2.485356 0.000000 5.707008 1.990804 3.711584 4.296796 5.496916 4.531623 6.630532 7.115711 3.251927 5.836613 6.759402 1.105004 7.334687 2.200218 3.950829 7.569751 7.444571 7.766364 6.309172 7.779295 0.000000 4.765636 2.093414 2.488833 4.004305 4.954620 4.757957 6.286695 6.085053 2.615348 6.116386 6.763528 1.104840 6.015448 2.190784 4.501334 7.097233 6.585993 6.753791 6.830841 7.845435 1.819783 0.000000 3.305707 6.960299 5.307509 5.629585 4.526043 6.905327 5.036734 2.172445 5.759453 7.249131 6.428576 7.654066 1.095050 8.414408 7.784550 4.593170 2.671803 2.506006 8.320318 7.029540 8.420984 7.062491 0.000000 2.448348 5.551688 3.672998 4.525365 3.758655 5.893425 4.690449 2.164706 4.326954 6.522795 6.007813 6.105772 1.103584 6.747784 6.627465 4.629811 3.091990 2.609576 7.604501 6.817183 6.965016 5.498135 1.779110 0.000000 2.677780 5.771570 4.416599 4.844917 3.973242 6.171002 4.779294 2.176283 4.773134 6.713525 6.114552 6.375767 1.098185 7.346327 6.943471 4.614819 2.483596 3.108287 7.788461 6.866073 7.023194 5.718279 1.779157 1.758796 0.000000 6.730279 3.395256 4.010789 5.413160 6.640063 5.706947 7.861000 8.120945 4.124656 7.073611 8.031980 2.171450 8.161014 1.095673 5.041733 8.798272 8.739322 8.564550 7.525577 9.077312 2.564544 2.594794 9.175091 7.475182 8.059070 0.000000 5.403921 2.771621 2.632968 4.195468 5.325279 4.655254 6.546077 6.758660 2.934059 5.998334 6.814769 2.168205 6.872472 1.100833 4.204927 7.440007 7.486078 7.063735 6.574997 7.864605 3.110610 2.505361 7.851272 6.132598 6.962063 1.771298 0.000000 6.171007 2.649109 3.732725 4.387393 5.745901 4.334291 6.785924 7.620212 3.434975 5.623537 6.718886 2.173242 7.983662 1.096766 3.525289 7.801389 8.179089 7.945175 5.946785 7.706947 2.570301 3.103413 9.021451 7.404603 8.014568 1.772927 1.768599 0.000000 0.8732946 0.4963838 0.3304431 -9.95732 -9.94481 -9.91379 -9.91126 -9.90736 -9.90654 -9.89894 -9.88666 -9.88200 -1.01307 -0.98465 -0.92985 -0.78800 -0.71856 -0.70903 -0.68168 -0.66260 -0.60181 -0.58683 -0.55882 -0.53249 -0.50427 -0.48136 -0.46027 -0.43749 -0.43252 -0.41997 -0.41114 -0.39692 -0.38533 -0.38248 -0.36409 -0.35513 -0.34749 -0.34453 -0.33726 -0.33306 -0.31921 -0.31498 -0.31104 -0.28579 -0.28417 -0.27777 -0.24275 -0.23393 -0.21263 -0.19578 -0.06422 -0.02670 0.00765 0.05620 0.07866 0.08864 0.09145 0.10509 0.11365 0.11481 0.12306 0.13457 0.15093 0.15131 0.15827 0.16156 0.17038 0.18062 0.18416 0.18637 0.19124 0.20490 0.21140 0.21671 0.21800 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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|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 -18.78942 -18.78280 -18.74459 -10.01361 -9.96933 -9.95732 -9.94481 -9.91379 -9.91126 -9.90736 -9.90654 -9.89894 -9.88666 -9.88200 -1.01307 -0.98465 -0.92985 -0.78800 -0.71856 -0.70903 -0.68168 -0.66260 -0.60181 -0.58683 -0.55882 -0.53249 -0.50427 -0.48136 -0.46027 -0.43749 -0.43252 -0.41997 -0.41114 -0.39692 -0.38533 -0.38248 -0.36409 -0.35513 -0.34749 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23.4114 -69.2747 -28.3019 -4.2367 -12.1163 -7.4046 -2.5516 -15.0554 -6.4962 -2428.4701 -1463.3792 -234.6292 -94.7803 39.7000 -66.5499 -52.2308 25.3081 -77.7390 -670.4669 -491.7690 -313.3819 -25.1380 5.4708 -21.5657 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,8,12,10,11,6,7,4,5,9,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s1;s2s3s4;s6;s7s10;s2;s8;s12;s6;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.244212 0.000000 2.749400 2.332558 0.000000 2.416944 2.388994 2.468956 0.000000 1.390156 3.734532 3.040901 1.435431 0.000000 3.708689 2.705135 3.696240 1.421090 2.454307 0.000000 2.468764 4.846979 4.450606 2.469428 1.421714 2.814874 0.000000 1.480247 5.721970 4.118519 3.776283 2.470325 4.924494 2.873825 0.000000 2.870678 1.416154 1.253236 1.492472 2.560792 2.517779 3.851501 4.350313 0.000000 4.236261 4.107719 4.919643 2.471466 2.846924 1.407852 2.449849 5.142448 3.824371 0.000000 3.745226 4.992338 5.214895 2.845866 2.457493 2.433305 1.409060 4.282820 4.337645 1.413092 0.000000 5.234620 1.489896 2.737675 3.766648 5.005003 4.183123 6.227718 6.690624 2.462308 5.585964 6.465389 0.000000 2.404220 6.351805 4.359216 4.809277 3.719279 6.110448 4.367496 1.525911 4.969255 6.525190 5.771905 7.045117 0.000000 5.898212 2.489926 3.322543 4.474914 5.683844 4.824019 6.877096 7.322204 3.231440 6.182178 7.083875 1.532377 7.632604 0.000000 4.571030 2.283641 3.923936 2.157399 3.434350 1.092585 3.907318 5.884141 2.684860 2.177374 3.430285 3.655767 6.966411 4.251393 0.000000 2.735032 5.841612 5.157487 3.463810 2.187040 3.907899 1.093137 2.531777 4.742838 3.433693 2.164554 7.172370 4.049299 7.812568 5.000393 0.000000 2.125556 6.132314 4.792064 4.108547 2.763509 5.101667 2.818748 1.109530 4.853430 5.137222 4.153536 7.189884 2.190739 7.983073 6.101389 2.293042 0.000000 2.123636 6.202851 4.671241 4.106902 2.759690 5.110492 2.823315 1.109238 4.833661 5.150392 4.164823 7.230049 2.190157 7.689762 6.111644 2.296744 1.804218 0.000000 5.330524 4.720266 5.851602 3.459296 3.941310 2.175163 3.443213 6.211949 4.692398 1.094392 2.183268 6.151334 7.612389 6.690076 2.514780 4.337725 6.158734 6.174459 0.000000 4.631662 6.055700 6.294491 3.941791 3.444930 3.430282 2.167512 4.915616 5.433547 2.181117 1.095962 7.535670 6.439354 8.132616 4.343654 2.479431 4.652975 4.665825 2.521109 0.000000 6.066063 2.052296 3.728511 4.418722 5.722668 4.585993 6.853727 7.523603 3.290910 5.935387 6.940586 1.102292 7.930708 2.197329 3.885509 7.837388 7.914879 8.105747 6.359906 7.973498 0.000000 4.991716 2.119904 2.400781 4.016581 5.045511 4.730443 6.374447 6.374848 2.576127 6.123885 6.824121 1.104354 6.515707 2.187412 4.402303 7.221085 6.886752 7.024184 6.811999 7.913668 1.809605 0.000000 3.380159 7.439994 5.462023 5.795868 4.597261 7.037994 5.006929 2.169949 6.054141 7.312362 6.410381 8.150243 1.105370 8.723235 7.945409 4.470616 2.539608 2.537393 8.380281 6.941917 9.030618 7.608892 0.000000 2.646911 6.230367 4.059043 4.891409 3.972987 6.237656 4.782532 2.173123 4.845499 6.780650 6.149794 6.784652 1.102691 7.175124 7.015810 4.591872 3.104750 2.533704 7.867528 6.884226 7.753790 6.247991 1.795519 0.000000 2.652007 6.166028 4.201305 4.897053 3.978985 6.234525 4.782021 2.174049 4.870047 6.774000 6.144605 6.747615 1.102864 7.490573 7.011363 4.591040 2.533367 3.104992 7.858539 6.877367 7.561482 6.100078 1.794782 1.785501 0.000000 6.806866 3.443375 4.120146 5.523922 6.702292 5.900070 7.936023 8.203812 4.204742 7.266527 8.175200 2.172447 8.373235 1.106159 5.288782 8.852225 8.881440 8.613832 7.751636 9.228753 2.538601 2.550002 9.456262 7.865276 8.159648 0.000000 5.374494 2.796789 2.861852 4.273899 5.304952 4.833244 6.530107 6.724663 3.042362 6.149543 6.884149 2.180928 6.957061 1.102789 4.471707 7.386377 7.495643 7.013331 6.767934 7.932867 3.109168 2.510744 8.021258 6.390634 6.916169 1.789611 0.000000 6.351387 2.725906 4.016438 4.616249 5.914413 4.651964 6.957133 7.788169 3.637717 5.919836 6.956417 2.185276 8.268777 1.104000 3.926974 7.948425 8.419186 8.055301 6.271659 7.948551 2.552317 3.105957 9.351618 7.838658 8.213409 1.790784 1.795809 0.000000 0.8619434 0.4668000 0.3130828 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5808 LenP2D= 19289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.85D-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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.099198037301 -652.106825341424 -0.007627304123 -652.285086616205 -0.178261274781 -651.701260062192 0.583826554014 -652.338602759362 -0.637342697170 -652.392440728201 -0.053837968839 -652.394287445246 -0.001846717045 -652.394329977660 -0.000042532414 -652.394346149988 -0.000016172328 -652.394347903680 -0.000001753692 -652.394376322757 -0.000028419077 -652.394376631835 -0.000000309078 -652.394376537904 0.000000093931 -652.394376678126 -0.000000140222 -652.394376681561 -0.000000003435 -652.394376681956 -0.000000000395 -652.394376682011 -0.000000000055 -652.394376682018 -0.000000000008 -652.394376682 18 6.499509263485e+02 -3.296779984315e+03 1.107955489972e+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. -6.32034565e-01 1.86880328e-01 2.73107813e-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 8 8 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 -0.000531390 -0.013778212 0.000230636 -0.002898560 0.017543237 0.014605745 0.002568523 -0.057547206 -0.041514835 -0.005047010 0.004851781 -0.000517336 0.004896932 0.006753897 -0.001798974 0.011969084 0.002813500 0.000360953 -0.001745962 -0.006053848 -0.000703252 0.010895238 -0.000867179 -0.000629950 -0.004565459 0.040730308 0.029550171 -0.002177170 0.010249209 0.001142215 -0.007111421 0.010648978 0.000863590 0.003718556 -0.000584986 0.008258820 -0.000275176 -0.010194315 -0.002319698 0.003019051 -0.001438668 -0.009839293 -0.000503702 -0.000719881 -0.000056341 -0.005414399 -0.002875624 0.000193673 -0.005853440 -0.001156083 0.000913563 -0.004565285 -0.000707225 -0.001253953 0.000497855 0.005144267 0.000290308 -0.002685638 0.001585151 0.000244173 0.005095311 -0.004434109 -0.002444193 0.002863162 -0.000618055 -0.000531514 -0.005815762 -0.003821956 -0.000706250 -0.001747524 0.002819420 -0.001900187 -0.000135192 0.000556254 0.004251581 0.006146553 -0.002313144 0.001365590 -0.001086000 -0.001981455 -0.000409414 0.000488825 0.005395942 0.002354173 0.057547206 0.010737878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.405318595054 -652.405374063471 -0.000055468417 -652.405373746190 0.000000317281 -652.405363470978 0.000010275213 -652.405362246147 0.000001224831 -652.405363795330 -0.000001549183 -652.405363769344 0.000000025986 -652.405363804120 -0.000000034777 -652.405363804241 -0.000000000121 -652.405363804359 -0.000000000118 -652.405363804354 0.000000000005 -652.405363804 11 6.492158969372e+02 -3.266467120001e+03 1.093307891312e+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. (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 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 -18.791895 -18.787654 -18.743866 -10.016612 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0.531884 0.542312 0.550409 0.606154 0.615039 0.650557 0.658948 0.689646 0.720272 0.730449 0.765800 0.795615 0.827461 0.828893 0.853555 0.860657 0.881474 0.898215 0.908870 0.933540 0.951517 0.964522 0.981811 1.004124 1.028563 1.042810 1.066496 1.071359 1.080668 1.082922 1.093948 1.097275 1.125952 1.140528 1.165564 1.207112 1.237702 1.284322 1.297808 1.313794 1.334908 1.476557 1.698516 1.757735 1.806273 22.268216 22.495101 22.498682 22.506068 22.573492 22.596565 22.622872 22.628900 22.664664 22.694308 22.773473 41.527199 41.563946 41.575468 29.115447 29.116035 29.116798 15.956640 15.956058 15.959515 15.959761 15.953434 15.955781 15.954324 15.954429 15.955530 15.956289 15.956921 2.466490 2.534204 2.812405 1.550298 1.580735 1.565792 1.586655 1.690019 1.646713 1.489416 1.575404 1.528684 1.457084 1.559565 1.530865 1.052792 1.463989 1.207832 1.440968 1.343095 1.647325 1.740122 1.182360 1.494483 1.217839 1.306316 1.385021 1.361383 1.239554 1.446838 1.310495 1.923305 1.646812 1.901628 2.259495 1.358454 2.514851 1.721702 1.790518 1.599097 1.933858 2.090226 2.205783 1.179861 1.224974 1.165550 1.736191 1.313937 1.347403 1.188930 1.394977 1.285487 1.445560 1.258173 0.895235 1.176858 1.167219 1.784869 1.045252 1.530700 1.591579 1.544161 1.284963 1.947416 1.147896 1.366244 1.277912 1.247201 1.591669 1.453432 1.368859 1.417377 1.542579 1.363621 1.688655 1.680266 1.817960 1.401474 1.731895 1.567509 1.851850 1.769594 2.048928 1.956234 1.542647 1.967144 2.065781 2.077939 2.001509 2.141206 2.288278 2.375443 1.662869 1.998501 2.312301 2.231016 1.935111 2.120767 2.982499 2.347413 2.215364 1.927317 2.521523 2.724931 2.613851 2.564626 2.535652 2.761661 2.743509 2.818929 2.841170 2.828137 2.973672 2.837288 2.986127 2.907930 2.956635 2.903474 2.947467 2.722418 2.931050 2.627379 2.464737 2.641105 2.597400 2.605359 2.574889 2.730693 2.923957 2.632405 2.854284 3.065838 2.684466 2.798500 2.984862 2.952324 2.965810 5.057095 5.355863 5.402952 57.410491 57.404568 57.405816 57.406770 57.404351 57.400560 57.382565 57.382958 57.395155 57.397246 57.381623 105.848609 105.841250 105.841729 6.492158969372D+02 PT1646.500S Mon Dec 4 18:39:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.235433 -0.275633 -0.199456 0.120120 0.229143 -0.308365 -0.374768 -0.249403 0.171650 -0.257178 -0.218958 -0.256113 -0.696131 -0.686967 0.260332 0.252508 0.212616 0.213660 0.234245 0.228338 0.216447 0.224702 0.206199 0.253958 0.231424 0.220315 0.258829 0.223920 0.00000 -9.95834 -9.94552 -9.92371 -9.91788 -9.91192 -9.91130 -9.90570 -9.89054 -9.88580 -0.98872 -0.97170 -0.91164 -0.78281 -0.71214 -0.70370 -0.67844 -0.66390 -0.59644 -0.58278 -0.55600 -0.53142 -0.50305 -0.47951 -0.45595 -0.43140 -0.42590 -0.41919 -0.40718 -0.39407 -0.38182 -0.38009 -0.36074 -0.35150 -0.34852 -0.34331 -0.33368 -0.33120 -0.31797 -0.31700 -0.31305 -0.28258 -0.28069 -0.27895 -0.24070 -0.23264 -0.20832 -0.19947 -0.07621 -0.03225 0.00848 0.04944 0.06665 0.08570 0.09244 0.10473 0.11139 0.11195 0.11956 0.13078 0.14637 0.15322 0.15761 0.16314 0.16521 0.17131 0.17624 0.17949 0.18436 0.19830 0.20055 0.20665 0.21317 0.22247 0.24779 0.25304 0.25958 0.26126 0.26411 0.27120 0.27785 0.28286 0.29512 0.29676 0.30638 0.31590 0.31781 0.33433 0.34538 0.35843 0.36167 0.36759 0.37312 0.37953 0.39549 0.40219 0.41134 0.42148 0.42491 0.43603 0.44980 0.46199 0.47060 0.48199 0.51742 0.53188 0.54231 0.55041 0.60615 0.61504 0.65056 0.65895 0.68965 0.72027 0.73045 0.76580 0.79561 0.82746 0.82889 0.85355 0.86066 0.88147 0.89821 0.90887 0.93354 0.95152 0.96452 0.98181 1.00412 1.02856 1.04281 1.06650 1.07136 1.08067 1.08292 1.09395 1.09728 1.12595 1.14053 1.16556 1.20711 1.23770 1.28432 1.29781 1.31379 1.33491 1.47656 1.69852 1.75774 1.80627 22.26822 22.49510 22.49868 22.50607 22.57349 22.59657 22.62287 22.62890 22.66466 22.69431 22.77347 41.52720 41.56395 41.57547 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|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 -18.79189 -18.78765 -18.74387 -10.01661 -9.97649 -9.95834 -9.94552 -9.92371 -9.91788 -9.91192 -9.91130 -9.90570 -9.89054 -9.88580 -0.98872 -0.97170 -0.91164 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13236 0.85929 0.94909 0.90756 1.11315 1.02471 1.28684 0.28058 0.22025 0.45399 1.13241 0.85929 0.94829 0.90487 0.97445 1.19219 1.24537 0.18012 0.40188 0.46287 1.13254 0.85913 0.97686 0.85798 1.30285 1.04532 1.02557 0.43303 0.22565 0.37030 1.17428 0.81390 0.74589 0.49501 0.87838 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0.25204 0.50799 0.25601 0.50752 0.27874 0.50837 0.24076 0.50898 0.26824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.227800 -0.301755 -0.229237 0.096967 0.242821 -0.302431 -0.359473 -0.250626 0.187085 -0.249209 -0.224231 -0.257790 -0.678037 -0.665842 0.277113 0.248220 0.208702 0.210037 0.231553 0.227505 0.218104 0.232926 0.201684 0.240322 0.235995 0.213736 0.250875 0.222787 0.00000 -7.13882046e-01 3.46187750e-01 2.67908990e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8145 0.8799 0.0681 2.0178 -62.3628 -78.5899 -85.3337 4.8515 1.1729 0.0662 13.0660 -3.1611 -9.9049 4.8515 1.1729 0.0662 -15.4266 26.8619 -82.9285 -35.8413 -5.2319 -18.1302 -5.9556 -3.7234 -21.5593 -3.1231 -2537.3179 -1510.9698 -248.6373 -123.4725 28.9816 -96.4482 -62.5450 3.3322 -92.6928 -702.4992 -524.0067 -319.3342 -28.7002 -5.2036 -35.1369 0 -652.4053638 4.99E-9 4.056E-5 9.7142594,-2.3502047,-7.3640548,3.6069526,0.8720445,0.0492145 C01 [X(C11H14O3)] -0.713882 0.3461877 0.0267909 @ -0.000069744 -0.000063173 -0.000003388 -0.000152135 -0.000074807 -0.000069798 0.000014092 -0.000005669 -0.000002423 0.000052119 -0.000090651 -0.000006102 -0.000034275 0.000140536 0.000006569 -0.000006489 0.000035723 0.000013144 0.000006894 -0.000088911 -0.000000762 0.000066366 0.000049418 -0.000002548 0.000077659 0.000120332 0.000053857 -0.000011299 -0.000009437 -0.000004614 0.000033979 0.000035995 0.000008613 0.000099790 -0.000052848 0.000010853 -0.000037808 0.000002458 0.000009912 0.000009178 0.000026798 0.000034623 0.000000530 0.000000012 -0.000000344 0.000002203 0.000018315 0.000005709 0.000008229 0.000011519 0.000003993 -0.000018399 -0.000019001 -0.000003988 0.000007131 -0.000004141 0.000011178 0.000000041 -0.000003009 0.000002339 -0.000026660 0.000011681 -0.000004317 -0.000008975 0.000001608 -0.000014831 0.000001382 -0.000007334 -0.000010007 0.000005273 0.000005872 0.000005639 -0.000006794 -0.000006596 -0.000010818 -0.000005403 -0.000010353 -0.000029210 -0.000008975 -0.000003804 0.000000107 0.000002091 -0.000020532 -0.000003383 180.11589999999995 AuxInfo=1/0/N:13,14,8,12,10,11,6,7,4,5,9,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s1;s2s3s4;s6;s7s10;s2;s8;s12;s6;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000221644 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,8,12,10,11,6,7,4,5,9,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s1;s2s3s4;s6;s7s10;s2;s8;s12;s6;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7694.inp" -scrdir="/scratch/" chk=000221644-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 000221644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 15.9949146 15.9949146 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 0 0 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| 0.000193 0.000050 0.017386 0.005605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.5379595254 168 392 168 52 52 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,8,12,10,11,6,7,4,5,9,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s1;s2s3s4;s6;s7s10;s2;s8;s12;s6;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.244211 0.000000 2.749400 2.332558 0.000000 2.416943 2.388993 2.468956 0.000000 1.390155 3.734532 3.040900 1.435432 0.000000 3.708689 2.705135 3.696240 1.421090 2.454308 0.000000 2.468764 4.846979 4.450606 2.469429 1.421714 2.814875 0.000000 1.480247 5.721970 4.118518 3.776283 2.470325 4.924495 2.873825 0.000000 2.870677 1.416154 1.253235 1.492472 2.560792 2.517780 3.851501 4.350312 0.000000 4.236260 4.107719 4.919643 2.471466 2.846924 1.407852 2.449850 5.142448 3.824371 0.000000 3.745226 4.992338 5.214895 2.845866 2.457494 2.433306 1.409060 4.282820 4.337646 1.413093 0.000000 5.234620 1.489896 2.737675 3.766649 5.005004 4.183123 6.227719 6.690624 2.462309 5.585965 6.465390 0.000000 2.404221 6.351805 4.359216 4.809277 3.719279 6.110448 4.367496 1.525910 4.969255 6.525189 5.771905 7.045118 0.000000 5.898211 2.489926 3.322543 4.474914 5.683844 4.824019 6.877096 7.322204 3.231441 6.182178 7.083876 1.532378 7.632604 0.000000 4.571029 2.283642 3.923936 2.157399 3.434350 1.092585 3.907318 5.884141 2.684860 2.177373 3.430285 3.655767 6.966411 4.251394 0.000000 2.735033 5.841612 5.157486 3.463810 2.187040 3.907900 1.093136 2.531778 4.742838 3.433693 2.164553 7.172370 4.049300 7.812569 5.000392 0.000000 2.125556 6.132314 4.792064 4.108547 2.763508 5.101667 2.818747 1.109531 4.853430 5.137222 4.153535 7.189884 2.190740 7.983073 6.101389 2.293043 0.000000 2.123636 6.202851 4.671240 4.106902 2.759690 5.110492 2.823315 1.109238 4.833661 5.150392 4.164823 7.230050 2.190157 7.689763 6.111644 2.296744 1.804218 0.000000 5.330523 4.720266 5.851602 3.459296 3.941310 2.175163 3.443213 6.211950 4.692398 1.094392 2.183269 6.151334 7.612388 6.690076 2.514779 4.337725 6.158734 6.174459 0.000000 4.631661 6.055700 6.294491 3.941791 3.444931 3.430282 2.167512 4.915616 5.433547 2.181118 1.095962 7.535670 6.439354 8.132617 4.343653 2.479430 4.652975 4.665824 2.521109 0.000000 6.066063 2.052296 3.728511 4.418722 5.722669 4.585993 6.853728 7.523603 3.290910 5.935387 6.940587 1.102293 7.930709 2.197330 3.885509 7.837388 7.914880 8.105747 6.359907 7.973498 0.000000 4.991715 2.119904 2.400781 4.016581 5.045511 4.730443 6.374447 6.374847 2.576126 6.123885 6.824121 1.104354 6.515707 2.187413 4.402303 7.221085 6.886751 7.024183 6.811999 7.913667 1.809606 0.000000 3.380159 7.439994 5.462023 5.795868 4.597260 7.037994 5.006928 2.169949 6.054140 7.312361 6.410381 8.150244 1.105370 8.723235 7.945409 4.470617 2.539608 2.537393 8.380281 6.941917 9.030618 7.608892 0.000000 2.646911 6.230367 4.059043 4.891409 3.972986 6.237657 4.782532 2.173122 4.845499 6.780650 6.149794 6.784652 1.102691 7.175125 7.015810 4.591872 3.104750 2.533704 7.867528 6.884226 7.753790 6.247991 1.795519 0.000000 2.652007 6.166029 4.201306 4.897054 3.978985 6.234526 4.782021 2.174049 4.870047 6.774001 6.144605 6.747616 1.102865 7.490574 7.011364 4.591040 2.533368 3.104992 7.858539 6.877367 7.561483 6.100078 1.794782 1.785501 0.000000 6.806866 3.443375 4.120147 5.523922 6.702293 5.900070 7.936023 8.203812 4.204742 7.266527 8.175200 2.172446 8.373235 1.106158 5.288783 8.852226 8.881441 8.613832 7.751636 9.228753 2.538601 2.550003 9.456263 7.865277 8.159648 0.000000 5.374494 2.796789 2.861852 4.273898 5.304952 4.833244 6.530107 6.724662 3.042362 6.149542 6.884149 2.180927 6.957061 1.102789 4.471707 7.386376 7.495643 7.013330 6.767933 7.932866 3.109168 2.510744 8.021258 6.390634 6.916170 1.789612 0.000000 6.351387 2.725906 4.016438 4.616249 5.914413 4.651964 6.957133 7.788168 3.637717 5.919836 6.956418 2.185275 8.268777 1.104000 3.926975 7.948425 8.419186 8.055301 6.271659 7.948551 2.552317 3.105957 9.351618 7.838659 8.213409 1.790783 1.795809 0.000000 C11H14O3 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,8,12,10,11,6,7,4,5,9,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s1;s2s3s4;s6;s7s10;s2;s8;s12;s6;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8619434 0.4668000 0.3130828 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= 5808 LenP2D= 19289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.85D-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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.114539233000 -652.072454900020 0.042084332981 -652.266833087019 -0.194378187000 -652.314098606220 -0.047265519201 -652.396977006889 -0.082878400669 -652.404358733166 -0.007381726277 -652.405170938580 -0.000812205414 -652.405375841073 -0.000204902493 -652.405386590939 -0.000010749867 -652.405357518992 0.000029071947 -652.405357173501 0.000000345491 -652.405357734379 -0.000000560878 -652.405357772469 -0.000000038090 -652.405357817321 -0.000000044852 -652.405357818964 -0.000000001643 -652.405357819000 -0.000000000036 -652.405357819026 -0.000000000026 -652.405357819 17 6.492158138489e+02 -3.266466939685e+03 1.093307808491e+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=103191909. 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= 6.93D-15 1.15D-09 XBig12= 3.18D+02 1.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.67D+02 3.18D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 7.58D-01 7.74D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 2.24D-04 1.23D-03. 53 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.87D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.68D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 6.38D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.413 2.640 157.861 4.411 0.845 73.524 282.776 -0.327 311.875 15.102 -2.563 112.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206.400S Mon Dec 4 18:44:21 2017 -18.79190 -18.78764 -18.74386 -10.01661 -9.97649 -9.95835 -9.94552 -9.92372 -9.91789 -9.91192 -9.91130 -9.90571 -9.89054 -9.88580 -0.98871 -0.97171 -0.91164 -0.78282 -0.71214 -0.70370 -0.67844 -0.66390 -0.59644 -0.58279 -0.55600 -0.53142 -0.50305 -0.47951 -0.45595 -0.43140 -0.42590 -0.41919 -0.40718 -0.39407 -0.38182 -0.38009 -0.36074 -0.35150 -0.34852 -0.34331 -0.33368 -0.33120 -0.31797 -0.31701 -0.31306 -0.28258 -0.28069 -0.27895 -0.24070 -0.23264 -0.20831 -0.19947 -0.07621 -0.03225 0.00848 0.04943 0.06666 0.08569 0.09243 0.10472 0.11139 0.11195 0.11955 0.13078 0.14636 0.15320 0.15761 0.16314 0.16521 0.17131 0.17624 0.17949 0.18436 0.19829 0.20054 0.20665 0.21315 0.22247 0.24778 0.25302 0.25958 0.26125 0.26410 0.27120 0.27785 0.28286 0.29509 0.29672 0.30636 0.31590 0.31780 0.33434 0.34538 0.35842 0.36166 0.36757 0.37310 0.37954 0.39550 0.40217 0.41131 0.42148 0.42492 0.43604 0.44981 0.46197 0.47060 0.48199 0.51743 0.53190 0.54228 0.55040 0.60615 0.61506 0.65059 0.65896 0.68964 0.72028 0.73047 0.76582 0.79562 0.82745 0.82889 0.85355 0.86065 0.88147 0.89821 0.90887 0.93354 0.95151 0.96450 0.98181 1.00411 1.02856 1.04280 1.06649 1.07136 1.08066 1.08290 1.09395 1.09727 1.12595 1.14055 1.16552 1.20708 1.23768 1.28432 1.29781 1.31379 1.33491 1.47657 1.69851 1.75775 1.80632 22.26821 22.49510 22.49868 22.50606 22.57349 22.59656 22.62287 22.62890 22.66466 22.69430 22.77347 41.52721 41.56395 41.57547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.227837 -0.301736 -0.229220 0.096805 0.243013 -0.302357 -0.359427 -0.250691 0.187072 -0.249232 -0.224274 -0.257806 -0.678087 -0.665851 0.277087 0.248191 0.208706 0.210049 0.231565 0.227524 0.218101 0.232932 0.201704 0.240338 0.236009 0.213744 0.250878 0.222798 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 C C C C C C C C C C C -0.227837 -0.301736 -0.229220 0.096805 0.243013 -0.025270 -0.111236 0.168064 0.187072 -0.017666 0.003250 0.193227 -0.000036 0.021569 0.00000 6.29479259e-01 4.83196080e-01 2.31766004e-02 1.69412677e+02 2.64026633e+00 1.57860792e+02 4.41113952e+00 8.45450357e-01 7.35236437e+01 -0.0009 -0.0008 -0.0008 4.0275 7.9153 9.1092 17.7958 56.1865 70.4615 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 17.6860 56.1615 70.4347 74.8608 106.6355 113.0506 142.7508 179.6512 227.2454 234.6119 251.9829 290.8183 307.7507 336.3485 394.3493 413.7582 449.6760 512.7328 528.8554 593.8328 645.8363 677.7583 737.0669 760.7786 767.3708 770.6507 814.1313 827.8543 842.6183 863.0931 905.0034 959.8646 987.9955 988.5908 1025.7699 1031.9844 1050.2099 1094.3665 1114.2743 1131.6214 1133.5938 1152.3299 1176.5176 1216.2855 1230.1828 1263.5882 1275.1439 1281.8169 1354.5346 1360.9815 1385.9822 1387.0342 1400.8410 1429.8730 1455.5381 1458.2454 1462.0226 1469.5446 1480.8354 1484.3943 1491.3127 1581.5282 1600.7536 1632.5495 2956.4510 2990.3846 2999.5029 3017.5390 3025.6878 3084.5729 3089.6635 3096.9880 3112.1854 3115.1140 3133.1056 3156.4248 3172.5524 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