Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379197/Gau-5547.inp" -scrdir="/scratch/webmo-13362/379197/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C6H8O 2,5-cyclohexadien-1-ol ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 3 A10 4 D9 0 H 1 B12 2 A11 3 D10 0 O 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 Variables: B1 1.50378 B2 1.33962 B3 1.50236 B4 1.50236 B5 1.50378 B6 1.10388 B7 1.10407 B8 1.11482 B9 1.11466 B10 1.10407 B11 1.10388 B12 1.11683 B13 1.40722 B14 0.94104 A1 123.64154 A2 123.54891 A3 112.73562 A4 112.49579 A5 117.08213 A6 119.29148 A7 108.53952 A8 109.19356 A9 119.29148 A10 119.2599 A11 109.34431 A12 108.68305 A13 104.2114 D1 -1.08799 D2 -3.82998 D3 5.78101 D4 175.70761 D5 -178.70132 D6 124.10468 D7 -117.72462 D8 178.70132 D9 -179.56874 D10 127.47361 D11 -114.61937 D12 -147.26782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5038 estimate D2E/DX2 ! ! R2 R(1,6) 1.5038 estimate D2E/DX2 ! ! R3 R(1,13) 1.1168 estimate D2E/DX2 ! ! R4 R(1,14) 1.4072 estimate D2E/DX2 ! ! R5 R(2,3) 1.3396 estimate D2E/DX2 ! ! R6 R(2,12) 1.1039 estimate D2E/DX2 ! ! R7 R(3,4) 1.5024 estimate D2E/DX2 ! ! R8 R(3,11) 1.1041 estimate D2E/DX2 ! ! R9 R(4,5) 1.5024 estimate D2E/DX2 ! ! R10 R(4,9) 1.1148 estimate D2E/DX2 ! ! R11 R(4,10) 1.1147 estimate D2E/DX2 ! ! R12 R(5,6) 1.3396 estimate D2E/DX2 ! ! R13 R(5,8) 1.1041 estimate D2E/DX2 ! ! R14 R(6,7) 1.1039 estimate D2E/DX2 ! ! R15 R(14,15) 0.941 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.4958 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.3443 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.6831 estimate D2E/DX2 ! ! A4 A(6,1,13) 109.3443 estimate D2E/DX2 ! ! A5 A(6,1,14) 108.6831 estimate D2E/DX2 ! ! A6 A(13,1,14) 108.194 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.6415 estimate D2E/DX2 ! ! A8 A(1,2,12) 117.0821 estimate D2E/DX2 ! ! A9 A(3,2,12) 119.2599 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.5489 estimate D2E/DX2 ! ! A11 A(2,3,11) 119.2915 estimate D2E/DX2 ! ! A12 A(4,3,11) 117.1593 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.7356 estimate D2E/DX2 ! ! A14 A(3,4,9) 108.5395 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.1936 estimate D2E/DX2 ! ! A16 A(5,4,9) 108.5395 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.1936 estimate D2E/DX2 ! ! A18 A(9,4,10) 108.5533 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.5489 estimate D2E/DX2 ! ! A20 A(4,5,8) 117.1593 estimate D2E/DX2 ! ! A21 A(6,5,8) 119.2915 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.6415 estimate D2E/DX2 ! ! A23 A(1,6,7) 117.0821 estimate D2E/DX2 ! ! A24 A(5,6,7) 119.2599 estimate D2E/DX2 ! ! A25 A(1,14,15) 104.2114 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 5.781 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -175.7076 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 127.4736 estimate D2E/DX2 ! ! D4 D(13,1,2,12) -54.015 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -114.6194 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 63.892 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -5.781 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 175.7076 estimate D2E/DX2 ! ! D9 D(13,1,6,5) -127.4736 estimate D2E/DX2 ! ! D10 D(13,1,6,7) 54.015 estimate D2E/DX2 ! ! D11 D(14,1,6,5) 114.6194 estimate D2E/DX2 ! ! D12 D(14,1,6,7) -63.892 estimate D2E/DX2 ! ! D13 D(2,1,14,15) -147.2678 estimate D2E/DX2 ! ! D14 D(6,1,14,15) 90.0 estimate D2E/DX2 ! ! D15 D(13,1,14,15) -28.6339 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -1.088 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 178.7013 estimate D2E/DX2 ! ! D18 D(12,2,3,4) -179.5687 estimate D2E/DX2 ! ! D19 D(12,2,3,11) 0.2206 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -3.83 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -124.1047 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 117.7246 estimate D2E/DX2 ! ! D23 D(11,3,4,5) 176.3765 estimate D2E/DX2 ! ! D24 D(11,3,4,9) 56.1018 estimate D2E/DX2 ! ! D25 D(11,3,4,10) -62.0689 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 3.83 estimate D2E/DX2 ! ! D27 D(3,4,5,8) -176.3765 estimate D2E/DX2 ! ! D28 D(9,4,5,6) 124.1047 estimate D2E/DX2 ! ! D29 D(9,4,5,8) -56.1018 estimate D2E/DX2 ! ! D30 D(10,4,5,6) -117.7246 estimate D2E/DX2 ! ! D31 D(10,4,5,8) 62.0689 estimate D2E/DX2 ! ! D32 D(4,5,6,1) 1.088 estimate D2E/DX2 ! ! D33 D(4,5,6,7) 179.5687 estimate D2E/DX2 ! ! D34 D(8,5,6,1) -178.7013 estimate D2E/DX2 ! ! D35 D(8,5,6,7) -0.2206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 85 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503778 3 6 0 1.115264 0.000000 2.245923 4 6 0 2.500013 -0.023774 1.663692 5 6 0 2.498176 -0.140008 0.165835 6 6 0 1.382286 -0.139945 -0.575369 7 1 0 1.463744 -0.222130 -1.673167 8 1 0 3.478775 -0.225926 -0.334188 9 1 0 3.047310 -0.898193 2.086409 10 1 0 3.037469 0.907244 1.958345 11 1 0 1.031657 0.021824 3.346612 12 1 0 -0.982514 0.025533 2.006338 13 1 0 -0.641115 -0.836314 -0.369943 14 8 0 -0.555339 1.211882 -0.450778 15 1 0 -0.992524 0.981882 -1.251726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503778 0.000000 3 C 2.507586 1.339625 0.000000 4 C 3.003082 2.505235 1.502361 0.000000 5 C 2.507586 2.837353 2.501762 1.502361 0.000000 6 C 1.503778 2.500629 2.837353 2.505235 1.339625 7 H 2.234139 3.504978 3.940819 3.499690 2.111569 8 H 3.502085 3.940944 3.506309 2.233913 1.104075 9 H 3.800783 3.229908 2.136585 1.114823 2.136585 10 H 3.726181 3.202490 2.144916 1.114663 2.144916 11 H 3.502085 2.112068 1.104075 2.233913 3.506309 12 H 2.234139 1.103880 2.111569 3.499690 3.940819 13 H 1.116829 2.149716 3.259915 3.829174 3.259915 14 O 1.407217 2.365871 3.395846 3.915738 3.395846 15 H 1.875104 3.089012 4.200049 4.659273 3.931043 6 7 8 9 10 6 C 0.000000 7 H 1.103880 0.000000 8 H 2.112068 2.419345 0.000000 9 H 3.229908 4.135113 2.548999 0.000000 10 H 3.202490 4.115820 2.595098 1.810000 0.000000 11 H 3.940944 5.044244 4.426969 2.548999 2.595098 12 H 3.504978 4.425412 5.044244 4.135113 4.115820 13 H 2.149716 2.550695 4.165015 4.431926 4.689659 14 O 2.365871 2.761761 4.284269 4.885572 4.336467 15 H 2.712135 2.767762 4.721567 5.567592 5.152764 11 12 13 14 15 11 H 0.000000 12 H 2.419345 0.000000 13 H 4.165015 2.550695 0.000000 14 O 4.284269 2.761761 2.051585 0.000000 15 H 5.115050 3.395540 2.051065 0.941037 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082373 -0.037480 -0.394072 2 6 0 -0.222467 -1.265587 -0.277192 3 6 0 1.084204 -1.231488 0.016140 4 6 0 1.851908 0.040308 0.240312 5 6 0 1.019177 1.269421 0.010254 6 6 0 -0.287464 1.234190 -0.283075 7 1 0 -0.832928 2.182378 -0.431265 8 1 0 1.527663 2.245774 0.094872 9 1 0 2.716502 0.061132 -0.463162 10 1 0 2.243388 0.052943 1.283891 11 1 0 1.642730 -2.179688 0.105288 12 1 0 -0.717901 -2.241527 -0.420853 13 1 0 -1.619478 -0.053750 -1.373134 14 8 0 -2.042664 -0.060028 0.634321 15 1 0 -2.796579 0.356781 0.255597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947725 2.5983924 1.8411876 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 289.0492363512 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.08D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.618413814 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13581 -10.23725 -10.19455 -10.18719 -10.18602 Alpha occ. eigenvalues -- -10.17951 -10.17895 -1.02810 -0.82576 -0.73805 Alpha occ. eigenvalues -- -0.72930 -0.62107 -0.58039 -0.51693 -0.49833 Alpha occ. eigenvalues -- -0.47028 -0.44131 -0.42891 -0.40964 -0.39289 Alpha occ. eigenvalues -- -0.35612 -0.34501 -0.31826 -0.27265 -0.24417 Alpha occ. eigenvalues -- -0.24191 Alpha virt. eigenvalues -- 0.01700 0.02645 0.08539 0.10703 0.13802 Alpha virt. eigenvalues -- 0.13990 0.16321 0.17162 0.18127 0.18274 Alpha virt. eigenvalues -- 0.22215 0.25514 0.26794 0.29971 0.31950 Alpha virt. eigenvalues -- 0.46434 0.49899 0.51554 0.53417 0.53558 Alpha virt. eigenvalues -- 0.58446 0.59479 0.60998 0.62889 0.63743 Alpha virt. eigenvalues -- 0.64118 0.67011 0.68127 0.69429 0.74812 Alpha virt. eigenvalues -- 0.75721 0.78935 0.83490 0.84934 0.85027 Alpha virt. eigenvalues -- 0.85857 0.87429 0.88301 0.89924 0.91655 Alpha virt. eigenvalues -- 0.91850 0.94002 1.01657 1.03415 1.07353 Alpha virt. eigenvalues -- 1.10508 1.11726 1.16085 1.24372 1.33135 Alpha virt. eigenvalues -- 1.37584 1.42598 1.44687 1.48147 1.51999 Alpha virt. eigenvalues -- 1.60344 1.65809 1.71094 1.75677 1.78964 Alpha virt. eigenvalues -- 1.82207 1.86457 1.88235 1.90964 1.95412 Alpha virt. eigenvalues -- 1.98504 2.00284 2.03039 2.11733 2.13002 Alpha virt. eigenvalues -- 2.17832 2.20097 2.28026 2.33093 2.34036 Alpha virt. eigenvalues -- 2.37874 2.43643 2.49725 2.53737 2.54398 Alpha virt. eigenvalues -- 2.62584 2.65229 2.68501 2.71509 2.73394 Alpha virt. eigenvalues -- 2.86672 3.00850 3.17241 3.74480 4.10928 Alpha virt. eigenvalues -- 4.15179 4.27837 4.34206 4.43393 4.69155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849345 0.381394 -0.015900 -0.047217 -0.010654 0.353036 2 C 0.381394 4.880390 0.687804 -0.027080 -0.012245 -0.050738 3 C -0.015900 0.687804 4.864162 0.364792 -0.044379 -0.012034 4 C -0.047217 -0.027080 0.364792 5.089930 0.367915 -0.029497 5 C -0.010654 -0.012245 -0.044379 0.367915 4.868068 0.675520 6 C 0.353036 -0.050738 -0.012034 -0.029497 0.675520 4.953553 7 H -0.048954 0.004992 -0.000130 0.006463 -0.037555 0.350041 8 H 0.005121 0.000106 0.004038 -0.051383 0.356875 -0.035054 9 H 0.000629 -0.000381 -0.033465 0.354890 -0.033898 -0.000165 10 H 0.001470 -0.001933 -0.030158 0.352804 -0.030212 -0.001883 11 H 0.005681 -0.036123 0.358397 -0.051990 0.004086 0.000040 12 H -0.046720 0.354014 -0.041092 0.006406 -0.000213 0.005305 13 H 0.361935 -0.045353 0.002284 0.000629 0.003094 -0.057932 14 O 0.212489 -0.054000 0.000237 0.000371 0.001967 -0.061485 15 H -0.017178 0.008054 -0.000142 -0.000028 -0.000137 0.001144 7 8 9 10 11 12 1 C -0.048954 0.005121 0.000629 0.001470 0.005681 -0.046720 2 C 0.004992 0.000106 -0.000381 -0.001933 -0.036123 0.354014 3 C -0.000130 0.004038 -0.033465 -0.030158 0.358397 -0.041092 4 C 0.006463 -0.051383 0.354890 0.352804 -0.051990 0.006406 5 C -0.037555 0.356875 -0.033898 -0.030212 0.004086 -0.000213 6 C 0.350041 -0.035054 -0.000165 -0.001883 0.000040 0.005305 7 H 0.619942 -0.009325 -0.000176 -0.000166 0.000008 -0.000130 8 H -0.009325 0.609120 -0.001253 -0.000059 -0.000135 0.000009 9 H -0.000176 -0.001253 0.598685 -0.036604 -0.001300 -0.000167 10 H -0.000166 -0.000059 -0.036604 0.584064 0.000010 -0.000167 11 H 0.000008 -0.000135 -0.001300 0.000010 0.606390 -0.009307 12 H -0.000130 0.000009 -0.000167 -0.000167 -0.009307 0.606887 13 H -0.002975 -0.000214 0.000117 -0.000047 -0.000185 -0.003751 14 O 0.001070 -0.000101 -0.000018 0.000070 -0.000067 0.002981 15 H 0.001933 0.000003 0.000002 -0.000007 0.000008 -0.000171 13 14 15 1 C 0.361935 0.212489 -0.017178 2 C -0.045353 -0.054000 0.008054 3 C 0.002284 0.000237 -0.000142 4 C 0.000629 0.000371 -0.000028 5 C 0.003094 0.001967 -0.000137 6 C -0.057932 -0.061485 0.001144 7 H -0.002975 0.001070 0.001933 8 H -0.000214 -0.000101 0.000003 9 H 0.000117 -0.000018 0.000002 10 H -0.000047 0.000070 -0.000007 11 H -0.000185 -0.000067 0.000008 12 H -0.003751 0.002981 -0.000171 13 H 0.682381 -0.044405 -0.010751 14 O -0.044405 8.308916 0.227899 15 H -0.010751 0.227899 0.399482 Mulliken charges: 1 1 C 0.015523 2 C -0.088899 3 C -0.104415 4 C -0.337004 5 C -0.108230 6 C -0.089851 7 H 0.114961 8 H 0.122251 9 H 0.153104 10 H 0.162818 11 H 0.124489 12 H 0.126116 13 H 0.115172 14 O -0.595923 15 H 0.389888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130695 2 C 0.037217 3 C 0.020074 4 C -0.021083 5 C 0.014021 6 C 0.025110 14 O -0.206035 Electronic spatial extent (au): = 699.8752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0871 Y= 0.5872 Z= -1.2693 Tot= 1.4012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2695 YY= -39.7528 ZZ= -44.5881 XY= -2.1544 XZ= 3.9653 YZ= 0.2764 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6006 YY= 0.1173 ZZ= -4.7180 XY= -2.1544 XZ= 3.9653 YZ= 0.2764 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.4727 YYY= -0.4733 ZZZ= 3.0321 XYY= -2.8066 XXY= 6.2566 XXZ= -3.6903 XZZ= -1.0755 YZZ= -0.0193 YYZ= 0.2500 XYZ= -0.7324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1508 YYYY= -299.7993 ZZZZ= -87.0657 XXXY= -18.9460 XXXZ= 1.8490 YYYX= -0.8666 YYYZ= 0.3370 ZZZX= 0.2500 ZZZY= 0.0784 XXYY= -130.5084 XXZZ= -101.0317 YYZZ= -73.6859 XXYZ= 1.8131 YYXZ= 1.3824 ZZXY= -0.1753 N-N= 2.890492363512D+02 E-N=-1.295885942653D+03 KE= 3.057235010061D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007053787 -0.019472132 0.005282479 2 6 -0.002783663 -0.001147229 0.010729597 3 6 -0.006873552 0.001424647 0.005863302 4 6 0.001236165 -0.003884981 0.001045033 5 6 0.003760699 0.000311212 -0.010154918 6 6 0.011833858 -0.006350072 -0.003369627 7 1 -0.002506234 0.001079460 0.009027144 8 1 -0.007862332 0.001642370 0.005215143 9 1 0.000566053 0.010367269 -0.000202710 10 1 -0.000151775 -0.009854670 0.000581907 11 1 0.001563177 -0.000076404 -0.009604560 12 1 0.007920659 0.000465188 -0.006943969 13 1 0.004546926 0.003161094 0.004468690 14 8 -0.002696978 0.020853191 0.015088216 15 1 -0.015606789 0.001481057 -0.027025727 ------------------------------------------------------------------- Cartesian Forces: Max 0.027025727 RMS 0.008537329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030272802 RMS 0.006181320 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00730 0.01119 0.01280 0.01596 0.01611 Eigenvalues --- 0.01614 0.01841 0.01942 0.04526 0.05602 Eigenvalues --- 0.06751 0.07025 0.08264 0.09977 0.11184 Eigenvalues --- 0.15962 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16140 0.20721 0.21983 0.22011 0.30280 Eigenvalues --- 0.31238 0.31888 0.32044 0.32060 0.32095 Eigenvalues --- 0.32111 0.33235 0.33235 0.33257 0.33257 Eigenvalues --- 0.44445 0.53489 0.57289 0.59761 RFO step: Lambda=-8.65262791D-03 EMin= 7.30395285D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03520907 RMS(Int)= 0.00104410 Iteration 2 RMS(Cart)= 0.00114651 RMS(Int)= 0.00010509 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00010505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84173 0.00028 0.00000 0.00175 0.00178 2.84351 R2 2.84173 0.00460 0.00000 0.01504 0.01506 2.85679 R3 2.11050 -0.00645 0.00000 -0.01971 -0.01971 2.09079 R4 2.65926 0.03027 0.00000 0.06681 0.06681 2.72607 R5 2.53152 -0.00508 0.00000 -0.00874 -0.00873 2.52279 R6 2.08603 -0.01020 0.00000 -0.02989 -0.02989 2.05614 R7 2.83905 0.00136 0.00000 0.00320 0.00318 2.84224 R8 2.08640 -0.00969 0.00000 -0.02843 -0.02843 2.05797 R9 2.83905 0.00110 0.00000 0.00230 0.00227 2.84132 R10 2.10671 -0.00793 0.00000 -0.02407 -0.02407 2.08264 R11 2.10641 -0.00815 0.00000 -0.02470 -0.02470 2.08170 R12 2.53152 -0.00540 0.00000 -0.00928 -0.00929 2.52223 R13 2.08640 -0.00947 0.00000 -0.02778 -0.02778 2.05862 R14 2.08603 -0.00924 0.00000 -0.02709 -0.02709 2.05894 R15 1.77830 0.02990 0.00000 0.04931 0.04931 1.82761 A1 1.96342 -0.00229 0.00000 -0.00802 -0.00818 1.95524 A2 1.90842 -0.00056 0.00000 -0.02225 -0.02249 1.88593 A3 1.89688 -0.00190 0.00000 -0.00469 -0.00479 1.89209 A4 1.90842 -0.00033 0.00000 -0.00982 -0.01027 1.89815 A5 1.89688 0.00548 0.00000 0.04144 0.04140 1.93827 A6 1.88834 -0.00032 0.00000 0.00427 0.00416 1.89250 A7 2.15795 0.00087 0.00000 0.00353 0.00360 2.16155 A8 2.04347 -0.00315 0.00000 -0.01779 -0.01782 2.02564 A9 2.08148 0.00228 0.00000 0.01421 0.01416 2.09564 A10 2.15634 0.00103 0.00000 0.00166 0.00168 2.15802 A11 2.08203 0.00035 0.00000 0.00431 0.00429 2.08632 A12 2.04482 -0.00138 0.00000 -0.00595 -0.00597 2.03885 A13 1.96761 -0.00075 0.00000 0.00188 0.00162 1.96923 A14 1.89437 0.00165 0.00000 0.02171 0.02139 1.91576 A15 1.90579 0.00077 0.00000 0.00297 0.00301 1.90880 A16 1.89437 0.00164 0.00000 0.02221 0.02193 1.91630 A17 1.90579 0.00095 0.00000 0.00402 0.00403 1.90982 A18 1.89461 -0.00446 0.00000 -0.05535 -0.05521 1.83941 A19 2.15634 -0.00041 0.00000 -0.00448 -0.00449 2.15185 A20 2.04482 -0.00096 0.00000 -0.00466 -0.00466 2.04016 A21 2.08203 0.00137 0.00000 0.00915 0.00915 2.09118 A22 2.15795 0.00149 0.00000 0.00689 0.00692 2.16487 A23 2.04347 -0.00269 0.00000 -0.01507 -0.01510 2.02837 A24 2.08148 0.00119 0.00000 0.00795 0.00792 2.08939 A25 1.81883 0.01605 0.00000 0.09514 0.09514 1.91397 D1 0.10090 0.00110 0.00000 -0.00272 -0.00284 0.09806 D2 -3.06668 0.00115 0.00000 -0.00504 -0.00512 -3.07180 D3 2.22483 -0.00124 0.00000 -0.03623 -0.03618 2.18865 D4 -0.94274 -0.00119 0.00000 -0.03854 -0.03846 -0.98120 D5 -2.00049 -0.00303 0.00000 -0.04645 -0.04638 -2.04687 D6 1.11513 -0.00299 0.00000 -0.04876 -0.04866 1.06646 D7 -0.10090 -0.00104 0.00000 -0.00404 -0.00401 -0.10491 D8 3.06668 -0.00044 0.00000 0.00605 0.00604 3.07271 D9 -2.22483 0.00143 0.00000 0.03653 0.03649 -2.18834 D10 0.94274 0.00203 0.00000 0.04663 0.04654 0.98928 D11 2.00049 -0.00116 0.00000 0.01309 0.01316 2.01365 D12 -1.11513 -0.00056 0.00000 0.02319 0.02321 -1.09192 D13 -2.57031 -0.00017 0.00000 -0.01164 -0.01149 -2.58179 D14 1.57080 0.00041 0.00000 -0.02458 -0.02457 1.54623 D15 -0.49976 -0.00208 0.00000 -0.03843 -0.03859 -0.53835 D16 -0.01899 -0.00114 0.00000 -0.00788 -0.00785 -0.02684 D17 3.11893 -0.00062 0.00000 -0.00210 -0.00205 3.11688 D18 -3.13407 -0.00112 0.00000 -0.00507 -0.00503 -3.13909 D19 0.00385 -0.00059 0.00000 0.00072 0.00077 0.00462 D20 -0.06685 0.00067 0.00000 0.02129 0.02142 -0.04543 D21 -2.16604 -0.00204 0.00000 -0.02257 -0.02267 -2.18871 D22 2.05468 0.00193 0.00000 0.02975 0.02979 2.08448 D23 3.07835 0.00015 0.00000 0.01560 0.01574 3.09409 D24 0.97916 -0.00256 0.00000 -0.02826 -0.02835 0.95081 D25 -1.08331 0.00141 0.00000 0.02406 0.02412 -1.05919 D26 0.06685 -0.00062 0.00000 -0.02809 -0.02816 0.03869 D27 -3.07835 -0.00065 0.00000 -0.02513 -0.02522 -3.10357 D28 2.16604 0.00209 0.00000 0.01549 0.01563 2.18167 D29 -0.97916 0.00207 0.00000 0.01845 0.01857 -0.96059 D30 -2.05468 -0.00178 0.00000 -0.03595 -0.03596 -2.09064 D31 1.08331 -0.00180 0.00000 -0.03299 -0.03302 1.05029 D32 0.01899 0.00091 0.00000 0.02093 0.02097 0.03995 D33 3.13407 0.00024 0.00000 0.01031 0.01027 -3.13885 D34 -3.11893 0.00093 0.00000 0.01794 0.01797 -3.10095 D35 -0.00385 0.00027 0.00000 0.00731 0.00727 0.00342 Item Value Threshold Converged? Maximum Force 0.030273 0.000450 NO RMS Force 0.006181 0.000300 NO Maximum Displacement 0.162387 0.001800 NO RMS Displacement 0.035624 0.001200 NO Predicted change in Energy=-4.550076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005535 -0.004185 -0.002731 2 6 0 0.007275 0.002615 1.501972 3 6 0 1.116870 0.001299 2.244289 4 6 0 2.505289 -0.040760 1.667506 5 6 0 2.510949 -0.144095 0.167511 6 6 0 1.398960 -0.149824 -0.570659 7 1 0 1.470894 -0.229861 -1.654877 8 1 0 3.483598 -0.216171 -0.317770 9 1 0 3.063901 -0.885627 2.101952 10 1 0 3.055928 0.862572 1.974576 11 1 0 1.036531 0.029964 3.329974 12 1 0 -0.969092 0.036516 1.980966 13 1 0 -0.607831 -0.860588 -0.341077 14 8 0 -0.617148 1.212930 -0.463071 15 1 0 -1.078455 1.047288 -1.296799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504719 0.000000 3 C 2.506830 1.335005 0.000000 4 C 3.006626 2.503869 1.504046 0.000000 5 C 2.515085 2.840896 2.505514 1.503561 0.000000 6 C 1.511749 2.501164 2.833080 2.499048 1.334709 7 H 2.219863 3.487395 3.922023 3.484819 2.100040 8 H 3.498729 3.929904 3.494687 2.220175 1.089375 9 H 3.815787 3.239122 2.144254 1.102085 2.144222 10 H 3.737098 3.202681 2.138803 1.101591 2.139127 11 H 3.488701 2.098024 1.089030 2.219471 3.493619 12 H 2.210567 1.088061 2.102812 3.489349 3.928349 13 H 1.106400 2.126100 3.225144 3.794474 3.240187 14 O 1.442573 2.390849 3.435792 3.982551 3.467584 15 H 1.988779 3.178564 4.295678 4.776418 4.055542 6 7 8 9 10 6 C 0.000000 7 H 1.089546 0.000000 8 H 2.100969 2.416407 0.000000 9 H 3.233618 4.132973 2.545461 0.000000 10 H 3.201360 4.108366 2.569326 1.752851 0.000000 11 H 3.921557 5.010481 4.399403 2.540979 2.570662 12 H 3.486141 4.386780 5.017418 4.138842 4.108916 13 H 2.141285 2.538697 4.141932 4.410286 4.664188 14 O 2.435849 2.803920 4.345061 4.953121 4.422257 15 H 2.845688 2.873763 4.833959 5.696208 5.275333 11 12 13 14 15 11 H 0.000000 12 H 2.417103 0.000000 13 H 4.119905 2.515390 0.000000 14 O 4.303632 2.735165 2.077124 0.000000 15 H 5.187980 3.431816 2.185151 0.967131 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074326 -0.012564 -0.398287 2 6 0 -0.233183 -1.254355 -0.277402 3 6 0 1.068428 -1.244850 0.019171 4 6 0 1.864312 0.012640 0.236985 5 6 0 1.053169 1.260613 0.024135 6 6 0 -0.246470 1.246773 -0.279501 7 1 0 -0.777397 2.187204 -0.423778 8 1 0 1.574784 2.211211 0.129112 9 1 0 2.741194 0.019039 -0.430569 10 1 0 2.275031 0.012548 1.259146 11 1 0 1.604880 -2.188056 0.111739 12 1 0 -0.752798 -2.199507 -0.420812 13 1 0 -1.563065 -0.024708 -1.390813 14 8 0 -2.099603 -0.056341 0.615569 15 1 0 -2.897387 0.383454 0.290816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6171478 2.5380614 1.8091727 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.7719960262 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.11D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.003187 0.003647 0.006991 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.622375958 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001132670 -0.007153736 -0.002230613 2 6 -0.000360850 0.003104073 0.000388167 3 6 0.000126481 -0.000249167 -0.000055472 4 6 -0.002853302 -0.000285379 -0.001707939 5 6 0.000067890 -0.000020654 0.000217318 6 6 -0.001037292 0.001989092 -0.000886641 7 1 -0.000531260 0.000497618 -0.000126214 8 1 -0.000068471 -0.000296307 0.000209999 9 1 0.000717326 0.000808214 0.000458638 10 1 0.001383214 -0.000434773 0.000980619 11 1 0.000221529 -0.000360618 0.000040590 12 1 -0.000338896 0.000756305 -0.000729844 13 1 0.000205285 0.001482230 -0.000169640 14 8 0.000334118 0.003732126 0.005225492 15 1 0.001001557 -0.003569026 -0.001614460 ------------------------------------------------------------------- Cartesian Forces: Max 0.007153736 RMS 0.001831386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006692110 RMS 0.001057698 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.96D-03 DEPred=-4.55D-03 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.7999D-01 Trust test= 8.71D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.01117 0.01289 0.01588 0.01622 Eigenvalues --- 0.01625 0.01853 0.01942 0.04488 0.05808 Eigenvalues --- 0.06508 0.06895 0.08145 0.10107 0.11296 Eigenvalues --- 0.15655 0.15962 0.15999 0.16000 0.16114 Eigenvalues --- 0.18178 0.21272 0.21968 0.22020 0.30251 Eigenvalues --- 0.31249 0.31568 0.32027 0.32053 0.32099 Eigenvalues --- 0.32349 0.33228 0.33242 0.33256 0.33375 Eigenvalues --- 0.45114 0.53504 0.57106 0.58245 RFO step: Lambda=-6.94602574D-04 EMin= 7.23745559D-03 Quartic linear search produced a step of -0.06264. Iteration 1 RMS(Cart)= 0.02483572 RMS(Int)= 0.00038397 Iteration 2 RMS(Cart)= 0.00044670 RMS(Int)= 0.00009858 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84351 -0.00075 -0.00011 -0.00163 -0.00181 2.84170 R2 2.85679 -0.00183 -0.00094 -0.00302 -0.00402 2.85277 R3 2.09079 -0.00121 0.00123 -0.00611 -0.00488 2.08592 R4 2.72607 -0.00160 -0.00418 0.00538 0.00119 2.72726 R5 2.52279 -0.00028 0.00055 -0.00158 -0.00104 2.52175 R6 2.05614 0.00001 0.00187 -0.00389 -0.00202 2.05412 R7 2.84224 -0.00021 -0.00020 -0.00052 -0.00066 2.84158 R8 2.05797 0.00001 0.00178 -0.00368 -0.00189 2.05607 R9 2.84132 0.00015 -0.00014 0.00038 0.00030 2.84162 R10 2.08264 -0.00008 0.00151 -0.00338 -0.00187 2.08077 R11 2.08170 0.00061 0.00155 -0.00145 0.00010 2.08181 R12 2.52223 0.00002 0.00058 -0.00120 -0.00061 2.52163 R13 2.05862 -0.00013 0.00174 -0.00401 -0.00227 2.05635 R14 2.05894 0.00005 0.00170 -0.00339 -0.00169 2.05725 R15 1.82761 0.00153 -0.00309 0.00885 0.00576 1.83337 A1 1.95524 0.00171 0.00051 0.00747 0.00755 1.96279 A2 1.88593 0.00069 0.00141 0.01049 0.01189 1.89782 A3 1.89209 -0.00219 0.00030 -0.01865 -0.01823 1.87386 A4 1.89815 0.00002 0.00064 0.00690 0.00755 1.90570 A5 1.93827 -0.00037 -0.00259 -0.00234 -0.00486 1.93342 A6 1.89250 0.00014 -0.00026 -0.00382 -0.00406 1.88845 A7 2.16155 -0.00060 -0.00023 -0.00112 -0.00168 2.15987 A8 2.02564 -0.00052 0.00112 -0.00619 -0.00494 2.02071 A9 2.09564 0.00113 -0.00089 0.00759 0.00684 2.10248 A10 2.15802 -0.00047 -0.00011 -0.00178 -0.00208 2.15593 A11 2.08632 0.00047 -0.00027 0.00293 0.00276 2.08908 A12 2.03885 0.00000 0.00037 -0.00115 -0.00068 2.03816 A13 1.96923 0.00052 -0.00010 0.00439 0.00416 1.97339 A14 1.91576 0.00013 -0.00134 0.00539 0.00406 1.91982 A15 1.90880 -0.00001 -0.00019 0.00162 0.00147 1.91027 A16 1.91630 0.00018 -0.00137 0.00580 0.00442 1.92073 A17 1.90982 0.00001 -0.00025 0.00201 0.00181 1.91163 A18 1.83941 -0.00093 0.00346 -0.02095 -0.01750 1.82190 A19 2.15185 -0.00012 0.00028 -0.00116 -0.00106 2.15078 A20 2.04016 -0.00009 0.00029 -0.00118 -0.00081 2.03935 A21 2.09118 0.00021 -0.00057 0.00235 0.00186 2.09304 A22 2.16487 -0.00090 -0.00043 -0.00175 -0.00251 2.16236 A23 2.02837 -0.00012 0.00095 -0.00382 -0.00275 2.02561 A24 2.08939 0.00102 -0.00050 0.00598 0.00561 2.09500 A25 1.91397 -0.00669 -0.00596 -0.02661 -0.03257 1.88140 D1 0.09806 -0.00137 0.00018 -0.05531 -0.05519 0.04287 D2 -3.07180 -0.00103 0.00032 -0.04398 -0.04377 -3.11557 D3 2.18865 0.00014 0.00227 -0.03539 -0.03307 2.15558 D4 -0.98120 0.00048 0.00241 -0.02406 -0.02165 -1.00286 D5 -2.04687 -0.00050 0.00291 -0.04426 -0.04135 -2.08822 D6 1.06646 -0.00016 0.00305 -0.03293 -0.02993 1.03653 D7 -0.10491 0.00145 0.00025 0.05281 0.05310 -0.05181 D8 3.07271 0.00123 -0.00038 0.03961 0.03931 3.11203 D9 -2.18834 -0.00047 -0.00229 0.03064 0.02834 -2.16000 D10 0.98928 -0.00070 -0.00292 0.01744 0.01455 1.00383 D11 2.01365 -0.00043 -0.00082 0.03240 0.03153 2.04518 D12 -1.09192 -0.00066 -0.00145 0.01920 0.01774 -1.07417 D13 -2.58179 -0.00023 0.00072 -0.03087 -0.03027 -2.61207 D14 1.54623 -0.00064 0.00154 -0.02600 -0.02438 1.52185 D15 -0.53835 -0.00053 0.00242 -0.03066 -0.02819 -0.56654 D16 -0.02684 0.00062 0.00049 0.01931 0.01973 -0.00710 D17 3.11688 0.00071 0.00013 0.02260 0.02269 3.13957 D18 -3.13909 0.00029 0.00031 0.00777 0.00799 -3.13110 D19 0.00462 0.00038 -0.00005 0.01106 0.01095 0.01557 D20 -0.04543 0.00036 -0.00134 0.02351 0.02212 -0.02331 D21 -2.18871 -0.00033 0.00142 0.00900 0.01043 -2.17828 D22 2.08448 0.00072 -0.00187 0.03022 0.02834 2.11282 D23 3.09409 0.00027 -0.00099 0.02030 0.01924 3.11334 D24 0.95081 -0.00042 0.00178 0.00579 0.00755 0.95836 D25 -1.05919 0.00062 -0.00151 0.02701 0.02547 -1.03372 D26 0.03869 -0.00029 0.00176 -0.02603 -0.02424 0.01445 D27 -3.10357 -0.00032 0.00158 -0.02004 -0.01842 -3.12199 D28 2.18167 0.00037 -0.00098 -0.01175 -0.01275 2.16892 D29 -0.96059 0.00034 -0.00116 -0.00576 -0.00692 -0.96751 D30 -2.09064 -0.00064 0.00225 -0.03253 -0.03028 -2.12092 D31 1.05029 -0.00067 0.00207 -0.02654 -0.02446 1.02583 D32 0.03995 -0.00072 -0.00131 -0.01401 -0.01528 0.02468 D33 -3.13885 -0.00051 -0.00064 -0.00056 -0.00114 -3.13999 D34 -3.10095 -0.00069 -0.00113 -0.02016 -0.02127 -3.12222 D35 0.00342 -0.00048 -0.00046 -0.00672 -0.00713 -0.00371 Item Value Threshold Converged? Maximum Force 0.006692 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.101125 0.001800 NO RMS Displacement 0.024774 0.001200 NO Predicted change in Energy=-3.841235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007620 -0.012764 0.000190 2 6 0 0.007310 0.023627 1.503513 3 6 0 1.116209 0.008800 2.245731 4 6 0 2.502433 -0.055115 1.666589 5 6 0 2.510559 -0.132887 0.164905 6 6 0 1.399199 -0.127629 -0.573635 7 1 0 1.465665 -0.187692 -1.658592 8 1 0 3.483148 -0.200770 -0.318399 9 1 0 3.049115 -0.911080 2.091883 10 1 0 3.077277 0.826224 1.992801 11 1 0 1.039115 0.039246 3.330597 12 1 0 -0.970558 0.080443 1.974790 13 1 0 -0.594843 -0.875289 -0.333738 14 8 0 -0.637959 1.193184 -0.459977 15 1 0 -1.071086 0.993776 -1.304895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503764 0.000000 3 C 2.504374 1.334453 0.000000 4 C 3.000462 2.501686 1.503698 0.000000 5 C 2.511227 2.842995 2.508809 1.503719 0.000000 6 C 1.509623 2.504950 2.836815 2.498196 1.334387 7 H 2.215413 3.488605 3.924853 3.485584 2.102367 8 H 3.495160 3.930798 3.495867 2.218828 1.088173 9 H 3.799058 3.236114 2.146154 1.101096 2.146828 10 H 3.754624 3.210649 2.139614 1.101644 2.140624 11 H 3.486875 2.098357 1.088028 2.217910 3.495194 12 H 2.205576 1.086993 2.105501 3.489273 3.929295 13 H 1.103820 2.132165 3.219157 3.777183 3.231613 14 O 1.443204 2.374769 3.435218 3.992817 3.473054 15 H 1.969765 3.160898 4.285017 4.764443 4.032103 6 7 8 9 10 6 C 0.000000 7 H 1.088650 0.000000 8 H 2.100795 2.422092 0.000000 9 H 3.231254 4.134812 2.549977 0.000000 10 H 3.211289 4.118009 2.561464 1.740355 0.000000 11 H 3.924351 5.012530 4.398418 2.545119 2.561862 12 H 3.486188 4.382755 5.017299 4.141811 4.116003 13 H 2.143070 2.544351 4.133428 4.377596 4.668233 14 O 2.430530 2.787244 4.352778 4.953224 4.466963 15 H 2.809732 2.820651 4.810526 5.669446 5.302055 11 12 13 14 15 11 H 0.000000 12 H 2.424602 0.000000 13 H 4.115039 2.526635 0.000000 14 O 4.302627 2.697573 2.072770 0.000000 15 H 5.181877 3.405967 2.159480 0.970180 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068068 -0.008112 -0.402932 2 6 0 -0.238790 -1.254068 -0.257343 3 6 0 1.066151 -1.247750 0.021677 4 6 0 1.867853 0.009508 0.215799 5 6 0 1.054822 1.261014 0.031721 6 6 0 -0.247943 1.250866 -0.256877 7 1 0 -0.785969 2.189153 -0.380581 8 1 0 1.579475 2.208204 0.139841 9 1 0 2.730347 0.015579 -0.468656 10 1 0 2.316774 0.006659 1.221822 11 1 0 1.602107 -2.190081 0.114245 12 1 0 -0.771944 -2.193578 -0.378259 13 1 0 -1.547535 -0.015460 -1.397152 14 8 0 -2.105943 -0.062051 0.598439 15 1 0 -2.879849 0.407182 0.248954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6418264 2.5421663 1.8046996 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.9545728947 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.08D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000996 -0.000185 0.000670 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.622838714 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001814386 -0.001116404 0.000519600 2 6 0.000674408 -0.000084381 -0.000062364 3 6 0.000550024 -0.000617872 -0.000456130 4 6 -0.001470264 0.000301970 -0.000983685 5 6 -0.000252025 -0.000505185 0.000990513 6 6 -0.000998304 0.000163581 0.000189922 7 1 -0.000058856 0.000325577 -0.000665238 8 1 0.000604605 0.000236994 -0.000259446 9 1 0.000312538 -0.000804366 0.000170680 10 1 0.000593598 0.000478932 0.000360793 11 1 0.000070119 0.000421624 0.000650664 12 1 -0.000691518 0.000479065 -0.000094552 13 1 -0.000116514 -0.000245248 0.000169816 14 8 -0.002230475 0.000813015 -0.000749591 15 1 0.001198278 0.000152698 0.000219021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230475 RMS 0.000721162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427945 RMS 0.000355149 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.63D-04 DEPred=-3.84D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9632D-01 Trust test= 1.20D+00 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01092 0.01289 0.01460 0.01624 Eigenvalues --- 0.01667 0.01866 0.01951 0.04436 0.05997 Eigenvalues --- 0.06516 0.07090 0.08266 0.10182 0.11363 Eigenvalues --- 0.15555 0.15997 0.16000 0.16002 0.16232 Eigenvalues --- 0.18467 0.21258 0.21986 0.21993 0.30365 Eigenvalues --- 0.31240 0.31731 0.32022 0.32063 0.32113 Eigenvalues --- 0.32400 0.33236 0.33248 0.33256 0.34175 Eigenvalues --- 0.45671 0.53522 0.57367 0.59730 RFO step: Lambda=-2.31684301D-04 EMin= 5.05785013D-03 Quartic linear search produced a step of 0.32064. Iteration 1 RMS(Cart)= 0.02934591 RMS(Int)= 0.00049506 Iteration 2 RMS(Cart)= 0.00054789 RMS(Int)= 0.00011935 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00011935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84170 -0.00001 -0.00058 0.00002 -0.00063 2.84107 R2 2.85277 -0.00073 -0.00129 -0.00255 -0.00391 2.84886 R3 2.08592 0.00021 -0.00156 0.00035 -0.00122 2.08470 R4 2.72726 0.00143 0.00038 0.00636 0.00674 2.73400 R5 2.52175 0.00024 -0.00033 0.00032 -0.00002 2.52173 R6 2.05412 0.00061 -0.00065 0.00152 0.00087 2.05499 R7 2.84158 -0.00037 -0.00021 -0.00137 -0.00151 2.84007 R8 2.05607 0.00066 -0.00061 0.00177 0.00116 2.05723 R9 2.84162 -0.00040 0.00010 -0.00156 -0.00139 2.84023 R10 2.08077 0.00084 -0.00060 0.00277 0.00217 2.08294 R11 2.08181 0.00080 0.00003 0.00255 0.00258 2.08439 R12 2.52163 0.00036 -0.00020 0.00055 0.00036 2.52198 R13 2.05635 0.00064 -0.00073 0.00173 0.00101 2.05736 R14 2.05725 0.00064 -0.00054 0.00174 0.00120 2.05845 R15 1.83337 -0.00075 0.00185 -0.00023 0.00162 1.83500 A1 1.96279 0.00023 0.00242 0.00208 0.00404 1.96683 A2 1.89782 0.00000 0.00381 -0.00051 0.00337 1.90119 A3 1.87386 0.00007 -0.00585 0.00189 -0.00382 1.87004 A4 1.90570 -0.00006 0.00242 -0.00158 0.00091 1.90661 A5 1.93342 -0.00012 -0.00156 0.00118 -0.00027 1.93315 A6 1.88845 -0.00013 -0.00130 -0.00324 -0.00458 1.88387 A7 2.15987 -0.00005 -0.00054 -0.00017 -0.00111 2.15876 A8 2.02071 -0.00037 -0.00158 -0.00357 -0.00497 2.01574 A9 2.10248 0.00042 0.00219 0.00368 0.00606 2.10855 A10 2.15593 -0.00025 -0.00067 -0.00126 -0.00220 2.15373 A11 2.08908 0.00023 0.00088 0.00166 0.00265 2.09173 A12 2.03816 0.00002 -0.00022 -0.00034 -0.00045 2.03771 A13 1.97339 0.00026 0.00133 0.00192 0.00307 1.97646 A14 1.91982 -0.00003 0.00130 0.00115 0.00248 1.92230 A15 1.91027 -0.00006 0.00047 -0.00061 -0.00009 1.91018 A16 1.92073 -0.00012 0.00142 -0.00015 0.00127 1.92200 A17 1.91163 -0.00009 0.00058 -0.00082 -0.00017 1.91145 A18 1.82190 0.00001 -0.00561 -0.00180 -0.00742 1.81448 A19 2.15078 -0.00001 -0.00034 -0.00005 -0.00065 2.15013 A20 2.03935 -0.00004 -0.00026 -0.00052 -0.00066 2.03869 A21 2.09304 0.00005 0.00060 0.00061 0.00132 2.09436 A22 2.16236 -0.00017 -0.00080 -0.00076 -0.00198 2.16038 A23 2.02561 -0.00004 -0.00088 -0.00088 -0.00158 2.02403 A24 2.09500 0.00021 0.00180 0.00168 0.00367 2.09867 A25 1.88140 -0.00049 -0.01044 -0.00040 -0.01085 1.87056 D1 0.04287 -0.00019 -0.01770 -0.03056 -0.04829 -0.00542 D2 -3.11557 -0.00025 -0.01403 -0.03510 -0.04919 3.11842 D3 2.15558 -0.00012 -0.01060 -0.03156 -0.04218 2.11340 D4 -1.00286 -0.00017 -0.00694 -0.03610 -0.04308 -1.04594 D5 -2.08822 -0.00024 -0.01326 -0.03463 -0.04787 -2.13609 D6 1.03653 -0.00029 -0.00960 -0.03917 -0.04878 0.98776 D7 -0.05181 0.00022 0.01703 0.03259 0.04962 -0.00218 D8 3.11203 0.00019 0.01261 0.03040 0.04305 -3.12811 D9 -2.16000 0.00010 0.00909 0.03297 0.04207 -2.11793 D10 1.00383 0.00008 0.00467 0.03078 0.03550 1.03933 D11 2.04518 0.00037 0.01011 0.03723 0.04730 2.09248 D12 -1.07417 0.00035 0.00569 0.03505 0.04072 -1.03345 D13 -2.61207 -0.00044 -0.00971 -0.04156 -0.05144 -2.66351 D14 1.52185 -0.00070 -0.00782 -0.04610 -0.05376 1.46808 D15 -0.56654 -0.00047 -0.00904 -0.04285 -0.05187 -0.61841 D16 -0.00710 0.00005 0.00633 0.00445 0.01072 0.00362 D17 3.13957 -0.00008 0.00728 -0.00716 0.00006 3.13964 D18 -3.13110 0.00012 0.00256 0.00926 0.01177 -3.11933 D19 0.01557 -0.00001 0.00351 -0.00235 0.00112 0.01669 D20 -0.02331 0.00009 0.00709 0.02126 0.02832 0.00501 D21 -2.17828 0.00008 0.00334 0.01922 0.02257 -2.15572 D22 2.11282 0.00011 0.00909 0.02108 0.03015 2.14297 D23 3.11334 0.00022 0.00617 0.03256 0.03868 -3.13117 D24 0.95836 0.00021 0.00242 0.03052 0.03293 0.99129 D25 -1.03372 0.00024 0.00817 0.03238 0.04051 -0.99321 D26 0.01445 -0.00007 -0.00777 -0.01924 -0.02699 -0.01254 D27 -3.12199 -0.00017 -0.00590 -0.02786 -0.03374 3.12746 D28 2.16892 -0.00001 -0.00409 -0.01647 -0.02058 2.14835 D29 -0.96751 -0.00010 -0.00222 -0.02509 -0.02732 -0.99483 D30 -2.12092 -0.00011 -0.00971 -0.01917 -0.02888 -2.14979 D31 1.02583 -0.00020 -0.00784 -0.02780 -0.03562 0.99021 D32 0.02468 -0.00009 -0.00490 -0.00834 -0.01321 0.01147 D33 -3.13999 -0.00007 -0.00037 -0.00610 -0.00643 3.13676 D34 -3.12222 0.00001 -0.00682 0.00054 -0.00626 -3.12849 D35 -0.00371 0.00003 -0.00229 0.00278 0.00051 -0.00320 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.095310 0.001800 NO RMS Displacement 0.029242 0.001200 NO Predicted change in Energy=-1.527582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008182 -0.018951 0.005828 2 6 0 0.008853 0.040482 1.508082 3 6 0 1.118117 0.013679 2.249403 4 6 0 2.500639 -0.074818 1.666729 5 6 0 2.509199 -0.123234 0.164549 6 6 0 1.397374 -0.104640 -0.573415 7 1 0 1.459731 -0.137256 -1.660426 8 1 0 3.483030 -0.174168 -0.319539 9 1 0 3.030239 -0.949947 2.077355 10 1 0 3.099993 0.784700 2.011162 11 1 0 1.045868 0.062144 3.334561 12 1 0 -0.970227 0.125920 1.973552 13 1 0 -0.575265 -0.897680 -0.317312 14 8 0 -0.672638 1.166582 -0.467607 15 1 0 -1.059892 0.949262 -1.331159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503429 0.000000 3 C 2.503327 1.334445 0.000000 4 C 2.995672 2.499492 1.502900 0.000000 5 C 2.508217 2.843170 2.510074 1.502984 0.000000 6 C 1.507554 2.506328 2.839064 2.497265 1.334576 7 H 2.213005 3.489424 3.927625 3.486738 2.105258 8 H 3.493497 3.931435 3.496793 2.218157 1.088706 9 H 3.780318 3.230139 2.148112 1.102244 2.147967 10 H 3.771804 3.219021 2.139874 1.103010 2.140878 11 H 3.487668 2.100451 1.088641 2.217382 3.496381 12 H 2.202319 1.087456 2.109473 3.490179 3.929501 13 H 1.103175 2.133871 3.207202 3.751627 3.216501 14 O 1.446771 2.374000 3.452265 4.020716 3.491037 15 H 1.966152 3.166921 4.294120 4.765863 4.015695 6 7 8 9 10 6 C 0.000000 7 H 1.089286 0.000000 8 H 2.102201 2.427566 0.000000 9 H 3.226047 4.134969 2.559679 0.000000 10 H 3.220229 4.125653 2.549179 1.737311 0.000000 11 H 3.927296 5.016068 4.398642 2.557856 2.548117 12 H 3.485073 4.379469 5.017950 4.143911 4.123360 13 H 2.141449 2.554096 4.122285 4.328605 4.664731 14 O 2.431491 2.769442 4.369109 4.966672 4.530218 15 H 2.779035 2.763591 4.787860 5.652799 5.338804 11 12 13 14 15 11 H 0.000000 12 H 2.433321 0.000000 13 H 4.109199 2.540041 0.000000 14 O 4.316194 2.670355 2.072015 0.000000 15 H 5.195205 3.406912 2.161931 0.971038 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060816 -0.009148 -0.403579 2 6 0 -0.236488 -1.255289 -0.236509 3 6 0 1.071630 -1.247614 0.027142 4 6 0 1.874832 0.011812 0.192729 5 6 0 1.055561 1.262383 0.038363 6 6 0 -0.250964 1.250995 -0.233588 7 1 0 -0.799297 2.187151 -0.330986 8 1 0 1.577833 2.209764 0.160766 9 1 0 2.717667 0.020557 -0.517549 10 1 0 2.361130 0.009694 1.182749 11 1 0 1.607568 -2.188718 0.137745 12 1 0 -0.780810 -2.192278 -0.327759 13 1 0 -1.518342 -0.014606 -1.407390 14 8 0 -2.127097 -0.069082 0.572432 15 1 0 -2.871497 0.442263 0.215627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6772363 2.5315245 1.7926963 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.8531961637 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.05D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000663 -0.000523 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.623053382 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258397 0.001716244 0.000143347 2 6 0.000357127 -0.000205518 -0.000231187 3 6 0.000163766 -0.000130977 -0.000259366 4 6 0.000542508 0.000425324 0.000277294 5 6 -0.000129604 -0.000231493 0.000277643 6 6 -0.000112715 -0.000257579 0.000237790 7 1 0.000183398 0.000103668 -0.000205334 8 1 0.000208591 0.000169074 -0.000160003 9 1 -0.000270546 -0.000739257 -0.000189946 10 1 -0.000145155 0.000164706 -0.000105889 11 1 -0.000080777 0.000183114 0.000166071 12 1 -0.000162020 0.000064961 0.000131735 13 1 -0.000359813 -0.000850867 0.000321754 14 8 -0.001446241 -0.001453987 -0.001131283 15 1 0.000993084 0.001042587 0.000727374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716244 RMS 0.000562970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271919 RMS 0.000274793 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.15D-04 DEPred=-1.53D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3677D-01 Trust test= 1.41D+00 RLast= 2.12D-01 DXMaxT set to 6.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00251 0.01088 0.01290 0.01355 0.01627 Eigenvalues --- 0.01696 0.01869 0.01950 0.04406 0.06069 Eigenvalues --- 0.06875 0.07363 0.08339 0.10223 0.11402 Eigenvalues --- 0.15908 0.15999 0.16001 0.16032 0.16287 Eigenvalues --- 0.19426 0.21970 0.21988 0.23767 0.30487 Eigenvalues --- 0.31303 0.32003 0.32032 0.32092 0.32334 Eigenvalues --- 0.33211 0.33247 0.33256 0.33576 0.34026 Eigenvalues --- 0.45943 0.53534 0.57358 0.61258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.05363915D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85419 -0.85419 Iteration 1 RMS(Cart)= 0.03834227 RMS(Int)= 0.00095328 Iteration 2 RMS(Cart)= 0.00106128 RMS(Int)= 0.00022972 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00022972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84107 -0.00005 -0.00054 -0.00083 -0.00148 2.83959 R2 2.84886 0.00024 -0.00334 0.00153 -0.00193 2.84694 R3 2.08470 0.00078 -0.00104 0.00255 0.00151 2.08621 R4 2.73400 0.00000 0.00576 -0.00139 0.00437 2.73837 R5 2.52173 0.00014 -0.00001 -0.00013 -0.00014 2.52159 R6 2.05499 0.00021 0.00075 -0.00055 0.00020 2.05519 R7 2.84007 -0.00002 -0.00129 0.00054 -0.00063 2.83944 R8 2.05723 0.00018 0.00099 -0.00075 0.00024 2.05748 R9 2.84023 -0.00017 -0.00119 0.00002 -0.00105 2.83918 R10 2.08294 0.00038 0.00185 0.00002 0.00187 2.08481 R11 2.08439 0.00002 0.00220 -0.00136 0.00085 2.08524 R12 2.52198 0.00011 0.00031 -0.00019 0.00011 2.52210 R13 2.05736 0.00025 0.00086 -0.00045 0.00041 2.05777 R14 2.05845 0.00021 0.00103 -0.00050 0.00053 2.05898 R15 1.83500 -0.00127 0.00139 -0.00138 0.00000 1.83500 A1 1.96683 -0.00031 0.00345 -0.00183 0.00085 1.96768 A2 1.90119 -0.00015 0.00287 -0.00304 0.00002 1.90121 A3 1.87004 0.00028 -0.00326 -0.00051 -0.00351 1.86653 A4 1.90661 0.00005 0.00078 0.00064 0.00162 1.90822 A5 1.93315 0.00019 -0.00023 0.00312 0.00311 1.93626 A6 1.88387 -0.00005 -0.00391 0.00166 -0.00236 1.88151 A7 2.15876 0.00011 -0.00095 0.00051 -0.00121 2.15755 A8 2.01574 0.00000 -0.00424 0.00025 -0.00363 2.01211 A9 2.10855 -0.00010 0.00518 -0.00061 0.00494 2.11349 A10 2.15373 0.00013 -0.00188 0.00143 -0.00099 2.15275 A11 2.09173 -0.00014 0.00226 -0.00148 0.00103 2.09276 A12 2.03771 0.00002 -0.00039 0.00009 -0.00005 2.03766 A13 1.97646 -0.00013 0.00262 -0.00184 0.00038 1.97684 A14 1.92230 -0.00004 0.00211 -0.00111 0.00111 1.92340 A15 1.91018 0.00000 -0.00008 0.00027 0.00033 1.91051 A16 1.92200 -0.00011 0.00108 -0.00166 -0.00050 1.92150 A17 1.91145 0.00001 -0.00015 0.00054 0.00054 1.91199 A18 1.81448 0.00032 -0.00634 0.00433 -0.00205 1.81242 A19 2.15013 0.00002 -0.00056 0.00030 -0.00080 2.14934 A20 2.03869 0.00004 -0.00056 0.00020 -0.00010 2.03859 A21 2.09436 -0.00006 0.00113 -0.00049 0.00090 2.09526 A22 2.16038 0.00018 -0.00169 0.00124 -0.00123 2.15914 A23 2.02403 0.00008 -0.00135 0.00062 -0.00037 2.02366 A24 2.09867 -0.00026 0.00313 -0.00178 0.00171 2.10037 A25 1.87056 0.00100 -0.00926 0.00455 -0.00472 1.86584 D1 -0.00542 0.00005 -0.04125 -0.02053 -0.06176 -0.06718 D2 3.11842 0.00009 -0.04202 -0.01045 -0.05250 3.06592 D3 2.11340 -0.00020 -0.03603 -0.02304 -0.05913 2.05427 D4 -1.04594 -0.00016 -0.03680 -0.01297 -0.04987 -1.09581 D5 -2.13609 -0.00018 -0.04089 -0.02293 -0.06377 -2.19987 D6 0.98776 -0.00015 -0.04166 -0.01286 -0.05451 0.93324 D7 -0.00218 -0.00006 0.04239 0.02007 0.06242 0.06024 D8 -3.12811 -0.00009 0.03677 0.01438 0.05115 -3.07696 D9 -2.11793 0.00031 0.03594 0.02469 0.06069 -2.05723 D10 1.03933 0.00028 0.03032 0.01900 0.04942 1.08875 D11 2.09248 0.00022 0.04040 0.02036 0.06069 2.15317 D12 -1.03345 0.00019 0.03478 0.01467 0.04942 -0.98403 D13 -2.66351 -0.00048 -0.04394 -0.03797 -0.08224 -2.74575 D14 1.46808 -0.00040 -0.04592 -0.03731 -0.08291 1.38518 D15 -0.61841 -0.00054 -0.04431 -0.04095 -0.08524 -0.70365 D16 0.00362 -0.00005 0.00916 0.00183 0.01092 0.01454 D17 3.13964 -0.00002 0.00005 0.01004 0.01003 -3.13352 D18 -3.11933 -0.00008 0.01006 -0.00877 0.00123 -3.11810 D19 0.01669 -0.00006 0.00096 -0.00056 0.00034 0.01704 D20 0.00501 0.00004 0.02419 0.01777 0.04191 0.04692 D21 -2.15572 0.00031 0.01928 0.02213 0.04144 -2.11427 D22 2.14297 -0.00004 0.02575 0.01740 0.04311 2.18608 D23 -3.13117 0.00001 0.03304 0.00980 0.04277 -3.08840 D24 0.99129 0.00029 0.02813 0.01416 0.04230 1.03359 D25 -0.99321 -0.00007 0.03460 0.00943 0.04397 -0.94924 D26 -0.01254 -0.00004 -0.02306 -0.01820 -0.04123 -0.05377 D27 3.12746 -0.00003 -0.02882 -0.01370 -0.04247 3.08499 D28 2.14835 -0.00027 -0.01758 -0.02225 -0.03988 2.10847 D29 -0.99483 -0.00026 -0.02334 -0.01776 -0.04112 -1.03596 D30 -2.14979 0.00005 -0.02467 -0.01768 -0.04231 -2.19210 D31 0.99021 0.00006 -0.03042 -0.01318 -0.04356 0.94665 D32 0.01147 0.00006 -0.01128 -0.00087 -0.01211 -0.00064 D33 3.13676 0.00009 -0.00549 0.00507 -0.00039 3.13637 D34 -3.12849 0.00004 -0.00535 -0.00551 -0.01083 -3.13931 D35 -0.00320 0.00008 0.00044 0.00043 0.00090 -0.00230 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.112598 0.001800 NO RMS Displacement 0.038104 0.001200 NO Predicted change in Energy=-1.164180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007072 -0.025610 0.012926 2 6 0 0.011319 0.065744 1.512784 3 6 0 1.121333 0.025666 2.252248 4 6 0 2.499669 -0.097676 1.666860 5 6 0 2.507700 -0.106773 0.164480 6 6 0 1.394790 -0.074223 -0.571472 7 1 0 1.454060 -0.077672 -1.659419 8 1 0 3.481804 -0.139148 -0.321146 9 1 0 2.998490 -1.002325 2.054040 10 1 0 3.130650 0.729578 2.034466 11 1 0 1.053548 0.089523 3.337027 12 1 0 -0.967173 0.177505 1.974141 13 1 0 -0.548641 -0.930402 -0.289227 14 8 0 -0.721649 1.126568 -0.478289 15 1 0 -1.039770 0.901318 -1.367661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502644 0.000000 3 C 2.501753 1.334370 0.000000 4 C 2.992278 2.498465 1.502565 0.000000 5 C 2.506531 2.842465 2.509647 1.502429 0.000000 6 C 1.506534 2.505535 2.838688 2.496284 1.334637 7 H 2.212063 3.487828 3.927152 3.486808 2.106564 8 H 3.492600 3.930591 3.495904 2.217764 1.088926 9 H 3.750827 3.218217 2.149365 1.103232 2.147865 10 H 3.796535 3.231572 2.140158 1.103459 2.141121 11 H 3.486835 2.101111 1.088770 2.217153 3.495447 12 H 2.199267 1.087560 2.112406 3.491295 3.928159 13 H 1.103975 2.133801 3.187785 3.716437 3.197724 14 O 1.449083 2.372122 3.473385 4.059227 3.516103 15 H 1.964966 3.178039 4.305911 4.768011 3.993526 6 7 8 9 10 6 C 0.000000 7 H 1.089566 0.000000 8 H 2.102976 2.430329 0.000000 9 H 3.213493 4.126745 2.572970 0.000000 10 H 3.232680 4.136109 2.535133 1.737048 0.000000 11 H 3.926783 5.015261 4.396697 2.573128 2.533908 12 H 3.481721 4.373813 5.016175 4.138220 4.135285 13 H 2.142342 2.572040 4.107504 4.251848 4.657496 14 O 2.435138 2.752993 4.392693 4.978384 4.616465 15 H 2.740927 2.694946 4.756300 5.624894 5.384827 11 12 13 14 15 11 H 0.000000 12 H 2.438958 0.000000 13 H 4.093529 2.554498 0.000000 14 O 4.333985 2.641101 2.072873 0.000000 15 H 5.212972 3.420060 2.181610 0.971041 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053188 -0.009772 -0.402893 2 6 0 -0.235725 -1.255265 -0.206834 3 6 0 1.076111 -1.247168 0.037229 4 6 0 1.885161 0.012801 0.162192 5 6 0 1.058756 1.262392 0.048756 6 6 0 -0.251863 1.250215 -0.203006 7 1 0 -0.807990 2.184697 -0.270970 8 1 0 1.578973 2.209204 0.185440 9 1 0 2.692864 0.023040 -0.589229 10 1 0 2.421619 0.011179 1.126470 11 1 0 1.610844 -2.187317 0.162131 12 1 0 -0.789760 -2.189077 -0.268701 13 1 0 -1.476345 -0.015892 -1.422531 14 8 0 -2.155940 -0.076426 0.534837 15 1 0 -2.858206 0.496357 0.186035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7285873 2.5156056 1.7774076 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.7412567033 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.03D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000860 -0.000018 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.623207436 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001486121 0.003701184 -0.000621421 2 6 0.000209979 -0.000562066 -0.000095814 3 6 -0.000200639 -0.000169072 -0.000098404 4 6 0.001642659 0.000534343 0.001048061 5 6 -0.000153300 -0.000172458 -0.000244607 6 6 0.000349281 -0.000666513 0.000142159 7 1 0.000299298 -0.000023720 -0.000072076 8 1 0.000004928 0.000158346 -0.000148483 9 1 -0.000562791 -0.000421851 -0.000308386 10 1 -0.000458858 -0.000000884 -0.000333405 11 1 -0.000148497 0.000163104 0.000023546 12 1 0.000097943 -0.000069235 0.000367675 13 1 -0.000137502 -0.000750265 0.000320378 14 8 0.000011319 -0.002852791 -0.000564263 15 1 0.000532301 0.001131877 0.000585039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003701184 RMS 0.000866973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656589 RMS 0.000367920 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.54D-04 DEPred=-1.16D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.0709D+00 8.5510D-01 Trust test= 1.32D+00 RLast= 2.85D-01 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00182 0.01084 0.01279 0.01324 0.01629 Eigenvalues --- 0.01701 0.01870 0.01949 0.04403 0.06086 Eigenvalues --- 0.06900 0.07421 0.08355 0.10232 0.11414 Eigenvalues --- 0.15977 0.16000 0.16001 0.16112 0.16347 Eigenvalues --- 0.19506 0.21977 0.21985 0.24659 0.30525 Eigenvalues --- 0.31303 0.32012 0.32089 0.32117 0.32429 Eigenvalues --- 0.33231 0.33248 0.33256 0.33633 0.35011 Eigenvalues --- 0.48555 0.53529 0.57384 0.60853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.10730213D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82149 -1.28765 0.46616 Iteration 1 RMS(Cart)= 0.02139078 RMS(Int)= 0.00050947 Iteration 2 RMS(Cart)= 0.00054096 RMS(Int)= 0.00001557 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83959 0.00032 -0.00092 0.00154 0.00063 2.84022 R2 2.84694 0.00072 0.00024 0.00085 0.00110 2.84804 R3 2.08621 0.00060 0.00181 -0.00002 0.00179 2.08800 R4 2.73837 -0.00166 0.00045 -0.00439 -0.00394 2.73443 R5 2.52159 0.00008 -0.00011 0.00007 -0.00004 2.52156 R6 2.05519 0.00006 -0.00025 0.00045 0.00020 2.05539 R7 2.83944 0.00029 0.00018 0.00093 0.00110 2.84054 R8 2.05748 0.00004 -0.00034 0.00057 0.00023 2.05770 R9 2.83918 0.00025 -0.00022 0.00141 0.00118 2.84036 R10 2.08481 -0.00002 0.00052 -0.00017 0.00035 2.08516 R11 2.08524 -0.00037 -0.00051 -0.00047 -0.00097 2.08426 R12 2.52210 -0.00001 -0.00007 0.00006 -0.00001 2.52209 R13 2.05777 0.00007 -0.00013 0.00034 0.00022 2.05799 R14 2.05898 0.00009 -0.00012 0.00068 0.00056 2.05954 R15 1.83500 -0.00097 -0.00075 -0.00023 -0.00099 1.83402 A1 1.96768 -0.00050 -0.00119 -0.00063 -0.00181 1.96587 A2 1.90121 -0.00018 -0.00155 -0.00152 -0.00307 1.89815 A3 1.86653 0.00045 -0.00111 0.00238 0.00127 1.86780 A4 1.90822 -0.00003 0.00090 -0.00299 -0.00210 1.90612 A5 1.93626 0.00026 0.00268 0.00198 0.00466 1.94093 A6 1.88151 0.00002 0.00019 0.00091 0.00110 1.88260 A7 2.15755 0.00019 -0.00048 0.00036 -0.00014 2.15742 A8 2.01211 0.00029 -0.00066 0.00122 0.00055 2.01267 A9 2.11349 -0.00048 0.00123 -0.00163 -0.00040 2.11309 A10 2.15275 0.00026 0.00021 0.00044 0.00062 2.15337 A11 2.09276 -0.00029 -0.00039 -0.00073 -0.00109 2.09167 A12 2.03766 0.00003 0.00017 0.00024 0.00044 2.03811 A13 1.97684 -0.00032 -0.00112 -0.00096 -0.00214 1.97470 A14 1.92340 -0.00010 -0.00025 -0.00221 -0.00245 1.92096 A15 1.91051 0.00010 0.00031 0.00161 0.00194 1.91245 A16 1.92150 -0.00005 -0.00100 -0.00116 -0.00213 1.91937 A17 1.91199 0.00006 0.00052 0.00094 0.00147 1.91346 A18 1.81242 0.00038 0.00178 0.00209 0.00386 1.81628 A19 2.14934 0.00012 -0.00035 0.00077 0.00039 2.14972 A20 2.03859 0.00008 0.00022 0.00035 0.00059 2.03918 A21 2.09526 -0.00019 0.00012 -0.00113 -0.00099 2.09427 A22 2.15914 0.00028 -0.00009 0.00009 -0.00002 2.15913 A23 2.02366 0.00017 0.00043 0.00089 0.00132 2.02498 A24 2.10037 -0.00044 -0.00031 -0.00100 -0.00130 2.09907 A25 1.86584 0.00136 0.00118 0.00059 0.00177 1.86761 D1 -0.06718 0.00032 -0.02822 0.00073 -0.02748 -0.09466 D2 3.06592 0.00028 -0.02020 -0.00530 -0.02547 3.04045 D3 2.05427 -0.00018 -0.02891 -0.00455 -0.03346 2.02081 D4 -1.09581 -0.00022 -0.02089 -0.01058 -0.03146 -1.12727 D5 -2.19987 -0.00001 -0.03007 -0.00299 -0.03306 -2.23292 D6 0.93324 -0.00005 -0.02205 -0.00902 -0.03105 0.90219 D7 0.06024 -0.00032 0.02815 -0.00099 0.02715 0.08739 D8 -3.07696 -0.00028 0.02195 0.00338 0.02532 -3.05164 D9 -2.05723 0.00026 0.03024 0.00346 0.03371 -2.02352 D10 1.08875 0.00030 0.02405 0.00783 0.03188 1.12064 D11 2.15317 0.00010 0.02781 0.00302 0.03083 2.18400 D12 -0.98403 0.00014 0.02162 0.00740 0.02901 -0.95503 D13 -2.74575 -0.00043 -0.04358 -0.02745 -0.07103 -2.81678 D14 1.38518 -0.00027 -0.04305 -0.02947 -0.07252 1.31266 D15 -0.70365 -0.00040 -0.04585 -0.02754 -0.07339 -0.77704 D16 0.01454 -0.00010 0.00397 0.00020 0.00420 0.01874 D17 -3.13352 -0.00012 0.00821 -0.00795 0.00030 -3.13322 D18 -3.11810 -0.00007 -0.00448 0.00655 0.00208 -3.11601 D19 0.01704 -0.00009 -0.00024 -0.00160 -0.00182 0.01522 D20 0.04692 -0.00010 0.02123 -0.00091 0.02034 0.06726 D21 -2.11427 0.00028 0.02352 0.00300 0.02653 -2.08775 D22 2.18608 -0.00018 0.02136 0.00081 0.02217 2.20825 D23 -3.08840 -0.00008 0.01710 0.00700 0.02413 -3.06427 D24 1.03359 0.00030 0.01940 0.01091 0.03033 1.06391 D25 -0.94924 -0.00016 0.01724 0.00873 0.02597 -0.92328 D26 -0.05377 0.00009 -0.02128 0.00064 -0.02064 -0.07441 D27 3.08499 0.00009 -0.01916 -0.00476 -0.02394 3.06105 D28 2.10847 -0.00031 -0.02317 -0.00384 -0.02700 2.08147 D29 -1.03596 -0.00031 -0.02105 -0.00924 -0.03029 -1.06625 D30 -2.19210 0.00015 -0.02130 -0.00145 -0.02273 -2.21484 D31 0.94665 0.00015 -0.01918 -0.00686 -0.02603 0.92062 D32 -0.00064 0.00013 -0.00379 0.00031 -0.00349 -0.00413 D33 3.13637 0.00009 0.00268 -0.00425 -0.00158 3.13479 D34 -3.13931 0.00013 -0.00597 0.00588 -0.00010 -3.13941 D35 -0.00230 0.00009 0.00050 0.00132 0.00181 -0.00049 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.055584 0.001800 NO RMS Displacement 0.021233 0.001200 NO Predicted change in Energy=-4.422176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003358 -0.029130 0.017224 2 6 0 0.011894 0.076574 1.516458 3 6 0 1.123088 0.031196 2.253804 4 6 0 2.499918 -0.107904 1.666911 5 6 0 2.505153 -0.098015 0.163899 6 6 0 1.391025 -0.060564 -0.569965 7 1 0 1.450144 -0.048616 -1.658156 8 1 0 3.478352 -0.117223 -0.324490 9 1 0 2.978845 -1.029536 2.039408 10 1 0 3.146358 0.701780 2.045085 11 1 0 1.057322 0.106012 3.338129 12 1 0 -0.964310 0.201727 1.979473 13 1 0 -0.534341 -0.950383 -0.270921 14 8 0 -0.751063 1.099944 -0.482616 15 1 0 -1.012542 0.886214 -1.392482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502980 0.000000 3 C 2.501944 1.334351 0.000000 4 C 2.993407 2.499386 1.503147 0.000000 5 C 2.507037 2.841873 2.508885 1.503054 0.000000 6 C 1.507116 2.504790 2.837937 2.497098 1.334631 7 H 2.213700 3.487465 3.926420 3.487351 2.106032 8 H 3.492865 3.929755 3.495267 2.218806 1.089040 9 H 3.734108 3.209323 2.148244 1.103418 2.147010 10 H 3.811154 3.239628 2.141697 1.102945 2.142353 11 H 3.486762 2.100541 1.088891 2.218065 3.494793 12 H 2.200022 1.087667 2.112243 3.492054 3.927254 13 H 1.104923 2.132542 3.175659 3.697525 3.186553 14 O 1.446997 2.371853 3.484632 4.080226 3.529310 15 H 1.963970 3.188561 4.311308 4.762933 3.970542 6 7 8 9 10 6 C 0.000000 7 H 1.089861 0.000000 8 H 2.102474 2.428374 0.000000 9 H 3.204513 4.119601 2.582602 0.000000 10 H 3.240501 4.141767 2.529006 1.739410 0.000000 11 H 3.925851 5.014089 4.396134 2.582324 2.528037 12 H 3.480809 4.373168 5.014700 4.131352 4.141491 13 H 2.142018 2.583754 4.098625 4.205515 4.651996 14 O 2.437816 2.747070 4.403912 4.980713 4.662370 15 H 2.711099 2.647510 4.723940 5.601708 5.398826 11 12 13 14 15 11 H 0.000000 12 H 2.437643 0.000000 13 H 4.083455 2.564469 0.000000 14 O 4.342379 2.629477 2.072589 0.000000 15 H 5.222235 3.441065 2.204465 0.970519 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051283 -0.011593 -0.400775 2 6 0 -0.234296 -1.255680 -0.191666 3 6 0 1.079327 -1.246020 0.042415 4 6 0 1.891407 0.014527 0.147292 5 6 0 1.059357 1.262761 0.053601 6 6 0 -0.253045 1.249037 -0.188577 7 1 0 -0.811891 2.183276 -0.240423 8 1 0 1.576083 2.210182 0.199870 9 1 0 2.675673 0.025230 -0.628816 10 1 0 2.453427 0.014153 1.096302 11 1 0 1.612616 -2.185742 0.177351 12 1 0 -0.789573 -2.189834 -0.236866 13 1 0 -1.452538 -0.018926 -1.430239 14 8 0 -2.171277 -0.081950 0.512715 15 1 0 -2.842384 0.539072 0.187362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7544346 2.5067940 1.7693355 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.6778925677 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.03D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000400 -0.000242 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.623293805 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001593632 0.002565396 -0.000750527 2 6 0.000164503 -0.000154790 -0.000087996 3 6 -0.000170627 0.000273994 -0.000065655 4 6 0.001023109 -0.000060942 0.000661505 5 6 -0.000061347 0.000187614 -0.000242451 6 6 0.000436729 -0.000316764 0.000200347 7 1 0.000164891 -0.000160498 0.000019521 8 1 -0.000037794 -0.000038114 -0.000046371 9 1 -0.000250256 -0.000128300 -0.000165229 10 1 -0.000382249 -0.000005029 -0.000260452 11 1 -0.000091372 -0.000058271 -0.000054880 12 1 0.000111048 -0.000203274 0.000228241 13 1 -0.000092931 -0.000458537 0.000195311 14 8 0.000549956 -0.002126476 0.000219758 15 1 0.000229973 0.000683991 0.000148879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565396 RMS 0.000631406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001665485 RMS 0.000277256 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -8.64D-05 DEPred=-4.42D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.4381D+00 5.5613D-01 Trust test= 1.95D+00 RLast= 1.85D-01 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.01064 0.01172 0.01300 0.01628 Eigenvalues --- 0.01744 0.01868 0.01948 0.04439 0.05920 Eigenvalues --- 0.06763 0.07062 0.08328 0.10206 0.11388 Eigenvalues --- 0.15902 0.15995 0.16000 0.16003 0.16315 Eigenvalues --- 0.19127 0.21898 0.21980 0.22376 0.30428 Eigenvalues --- 0.31293 0.31861 0.32036 0.32089 0.32304 Eigenvalues --- 0.32481 0.33239 0.33249 0.33256 0.34380 Eigenvalues --- 0.46999 0.53509 0.57401 0.60602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.39334645D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85911 -0.66644 -0.77361 0.58094 Iteration 1 RMS(Cart)= 0.01174926 RMS(Int)= 0.00043477 Iteration 2 RMS(Cart)= 0.00039910 RMS(Int)= 0.00016677 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00016677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84022 0.00013 0.00063 0.00038 0.00111 2.84133 R2 2.84804 0.00058 0.00285 0.00009 0.00303 2.85107 R3 2.08800 0.00038 0.00254 -0.00025 0.00229 2.09029 R4 2.73443 -0.00167 -0.00646 -0.00249 -0.00895 2.72548 R5 2.52156 0.00000 -0.00005 0.00000 -0.00005 2.52151 R6 2.05539 -0.00003 -0.00030 0.00039 0.00010 2.05549 R7 2.84054 0.00020 0.00170 -0.00014 0.00146 2.84200 R8 2.05770 -0.00005 -0.00043 0.00044 0.00002 2.05772 R9 2.84036 0.00010 0.00162 -0.00030 0.00122 2.84158 R10 2.08516 -0.00006 -0.00060 0.00049 -0.00011 2.08504 R11 2.08426 -0.00031 -0.00217 0.00035 -0.00182 2.08244 R12 2.52209 -0.00008 -0.00020 0.00001 -0.00019 2.52190 R13 2.05799 -0.00001 -0.00032 0.00045 0.00013 2.05811 R14 2.05954 -0.00001 -0.00012 0.00051 0.00039 2.05993 R15 1.83402 -0.00035 -0.00179 0.00072 -0.00107 1.83294 A1 1.96587 -0.00039 -0.00374 -0.00041 -0.00359 1.96228 A2 1.89815 -0.00007 -0.00458 0.00075 -0.00401 1.89414 A3 1.86780 0.00018 0.00264 -0.00078 0.00167 1.86946 A4 1.90612 -0.00002 -0.00202 -0.00092 -0.00315 1.90297 A5 1.94093 0.00024 0.00476 0.00040 0.00500 1.94593 A6 1.88260 0.00007 0.00315 0.00106 0.00430 1.88690 A7 2.15742 0.00013 0.00029 0.00025 0.00109 2.15850 A8 2.01267 0.00019 0.00266 -0.00050 0.00187 2.01454 A9 2.11309 -0.00032 -0.00291 0.00026 -0.00294 2.11015 A10 2.15337 0.00021 0.00162 -0.00014 0.00185 2.15521 A11 2.09167 -0.00020 -0.00228 0.00038 -0.00206 2.08961 A12 2.03811 -0.00001 0.00063 -0.00023 0.00024 2.03835 A13 1.97470 -0.00022 -0.00355 0.00021 -0.00312 1.97158 A14 1.92096 0.00000 -0.00333 0.00142 -0.00199 1.91897 A15 1.91245 0.00003 0.00178 -0.00063 0.00108 1.91353 A16 1.91937 -0.00001 -0.00266 0.00080 -0.00191 1.91746 A17 1.91346 0.00002 0.00147 -0.00072 0.00065 1.91411 A18 1.81628 0.00021 0.00723 -0.00121 0.00605 1.82233 A19 2.14972 0.00004 0.00056 -0.00017 0.00075 2.15047 A20 2.03918 0.00004 0.00087 -0.00012 0.00058 2.03976 A21 2.09427 -0.00008 -0.00144 0.00031 -0.00131 2.09296 A22 2.15913 0.00025 0.00090 0.00037 0.00184 2.16096 A23 2.02498 0.00005 0.00198 -0.00056 0.00116 2.02614 A24 2.09907 -0.00030 -0.00292 0.00019 -0.00299 2.09608 A25 1.86761 0.00088 0.00691 -0.00106 0.00585 1.87346 D1 -0.09466 0.00020 -0.00745 0.00182 -0.00565 -0.10031 D2 3.04045 0.00023 -0.00342 0.00207 -0.00133 3.03912 D3 2.02081 -0.00012 -0.01564 0.00090 -0.01468 2.00613 D4 -1.12727 -0.00009 -0.01161 0.00115 -0.01035 -1.13762 D5 -2.23292 0.00003 -0.01288 0.00211 -0.01080 -2.24372 D6 0.90219 0.00006 -0.00885 0.00236 -0.00648 0.89571 D7 0.08739 -0.00019 0.00653 -0.00094 0.00564 0.09303 D8 -3.05164 -0.00020 0.00660 -0.00386 0.00276 -3.04888 D9 -2.02352 0.00016 0.01621 -0.00097 0.01520 -2.00833 D10 1.12064 0.00015 0.01629 -0.00389 0.01231 1.13295 D11 2.18400 -0.00006 0.01071 -0.00194 0.00883 2.19283 D12 -0.95503 -0.00007 0.01078 -0.00486 0.00595 -0.94908 D13 -2.81678 -0.00034 -0.04698 -0.01987 -0.06659 -2.88337 D14 1.31266 -0.00012 -0.04704 -0.01909 -0.06637 1.24628 D15 -0.77704 -0.00028 -0.04934 -0.01886 -0.06822 -0.84526 D16 0.01874 -0.00010 -0.00051 -0.00179 -0.00223 0.01651 D17 -3.13322 -0.00002 0.00215 0.00044 0.00266 -3.13056 D18 -3.11601 -0.00013 -0.00481 -0.00205 -0.00679 -3.12280 D19 0.01522 -0.00005 -0.00215 0.00018 -0.00191 0.01331 D20 0.06726 -0.00001 0.00910 0.00076 0.00992 0.07718 D21 -2.08775 0.00016 0.01767 -0.00151 0.01613 -2.07162 D22 2.20825 -0.00011 0.00984 -0.00049 0.00938 2.21763 D23 -3.06427 -0.00008 0.00650 -0.00141 0.00518 -3.05909 D24 1.06391 0.00008 0.01507 -0.00368 0.01139 1.07530 D25 -0.92328 -0.00018 0.00725 -0.00266 0.00464 -0.91864 D26 -0.07441 0.00002 -0.00999 0.00012 -0.00991 -0.08431 D27 3.06105 0.00007 -0.00915 0.00277 -0.00643 3.05463 D28 2.08147 -0.00014 -0.01892 0.00273 -0.01615 2.06532 D29 -1.06625 -0.00009 -0.01808 0.00538 -0.01267 -1.07893 D30 -2.21484 0.00011 -0.01091 0.00131 -0.00960 -2.22444 D31 0.92062 0.00017 -0.01006 0.00396 -0.00612 0.91450 D32 -0.00413 0.00009 0.00234 0.00004 0.00235 -0.00178 D33 3.13479 0.00010 0.00230 0.00308 0.00535 3.14014 D34 -3.13941 0.00004 0.00147 -0.00269 -0.00124 -3.14064 D35 -0.00049 0.00005 0.00143 0.00035 0.00176 0.00127 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.061130 0.001800 NO RMS Displacement 0.011677 0.001200 NO Predicted change in Energy=-2.935434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002503 -0.030782 0.019391 2 6 0 0.011123 0.079485 1.518844 3 6 0 1.123933 0.035708 2.253801 4 6 0 2.500930 -0.108874 1.666646 5 6 0 2.502234 -0.092535 0.163036 6 6 0 1.386690 -0.056768 -0.568574 7 1 0 1.446905 -0.045048 -1.656915 8 1 0 3.473945 -0.108822 -0.328558 9 1 0 2.970212 -1.038282 2.031851 10 1 0 3.151928 0.694851 2.046900 11 1 0 1.058229 0.111619 3.338061 12 1 0 -0.962994 0.202569 1.986904 13 1 0 -0.529809 -0.962212 -0.259746 14 8 0 -0.767426 1.084737 -0.481238 15 1 0 -0.980193 0.896430 -1.408642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503565 0.000000 3 C 2.503172 1.334325 0.000000 4 C 2.997788 2.501293 1.503920 0.000000 5 C 2.509613 2.841381 2.507480 1.503700 0.000000 6 C 1.508720 2.503610 2.836087 2.498090 1.334530 7 H 2.216075 3.487467 3.924861 3.487278 2.104329 8 H 3.494689 3.929312 3.494570 2.219820 1.089106 9 H 3.728551 3.204495 2.147431 1.103358 2.146138 10 H 3.819395 3.243791 2.142438 1.101982 2.142667 11 H 3.486976 2.099289 1.088899 2.218925 3.493939 12 H 2.201841 1.087719 2.110531 3.492611 3.927007 13 H 1.106133 2.130991 3.169956 3.691146 3.182510 14 O 1.442262 2.370021 3.486852 4.089042 3.534365 15 H 1.963384 3.196917 4.310646 4.752500 3.946584 6 7 8 9 10 6 C 0.000000 7 H 1.090069 0.000000 8 H 2.101655 2.424354 0.000000 9 H 3.198925 4.112660 2.586344 0.000000 10 H 3.243717 4.144008 2.528317 1.742698 0.000000 11 H 3.924033 5.012524 4.396405 2.585370 2.528009 12 H 3.481197 4.375653 5.014455 4.124541 4.144698 13 H 2.142002 2.588565 4.094271 4.184179 4.649910 14 O 2.439442 2.749889 4.408755 4.979233 4.680260 15 H 2.686343 2.615115 4.692170 5.584425 5.390346 11 12 13 14 15 11 H 0.000000 12 H 2.432949 0.000000 13 H 4.076665 2.567450 0.000000 14 O 4.343618 2.628344 2.072564 0.000000 15 H 5.225158 3.465756 2.230999 0.969952 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053401 -0.012950 -0.399151 2 6 0 -0.234266 -1.255669 -0.186140 3 6 0 1.079672 -1.244914 0.045970 4 6 0 1.894910 0.015183 0.142519 5 6 0 1.059505 1.262466 0.055935 6 6 0 -0.253139 1.247870 -0.184325 7 1 0 -0.809983 2.183601 -0.235136 8 1 0 1.574377 2.210918 0.202554 9 1 0 2.666782 0.025499 -0.645838 10 1 0 2.465647 0.015699 1.085187 11 1 0 1.611823 -2.185274 0.181013 12 1 0 -0.786059 -2.191985 -0.230511 13 1 0 -1.442091 -0.021424 -1.434708 14 8 0 -2.177043 -0.085653 0.502104 15 1 0 -2.823843 0.576282 0.211762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7649728 2.5035302 1.7664501 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.6811717204 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.04D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000077 0.000039 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.623348404 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188459 0.000276418 -0.000258981 2 6 0.000077393 0.000077961 -0.000008289 3 6 -0.000019820 0.000059313 0.000023494 4 6 -0.000230159 -0.000155572 -0.000126138 5 6 0.000050625 0.000053241 -0.000058077 6 6 0.000059182 -0.000051578 0.000098415 7 1 -0.000028752 -0.000074253 -0.000000196 8 1 -0.000028678 -0.000082223 0.000032369 9 1 0.000088648 0.000159774 0.000040135 10 1 0.000037624 0.000054787 0.000034855 11 1 0.000012868 -0.000078303 -0.000034790 12 1 0.000022570 -0.000041913 -0.000012551 13 1 -0.000053430 0.000065483 -0.000006303 14 8 0.000046079 -0.000304717 0.000565053 15 1 0.000154308 0.000041581 -0.000288995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565053 RMS 0.000142153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410229 RMS 0.000073731 Search for a local minimum. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.46D-05 DEPred=-2.94D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.4381D+00 3.8273D-01 Trust test= 1.86D+00 RLast= 1.28D-01 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00764 0.01113 0.01299 0.01627 Eigenvalues --- 0.01748 0.01867 0.01949 0.04465 0.05823 Eigenvalues --- 0.06621 0.07136 0.08288 0.10167 0.11353 Eigenvalues --- 0.15673 0.15993 0.16001 0.16006 0.16228 Eigenvalues --- 0.18857 0.21170 0.21986 0.21992 0.30245 Eigenvalues --- 0.31255 0.31578 0.32017 0.32107 0.32238 Eigenvalues --- 0.32439 0.33238 0.33251 0.33258 0.34163 Eigenvalues --- 0.44423 0.53499 0.57372 0.61146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.69115297D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68978 -1.00433 0.00870 0.67825 -0.37241 Iteration 1 RMS(Cart)= 0.00822155 RMS(Int)= 0.00010927 Iteration 2 RMS(Cart)= 0.00008445 RMS(Int)= 0.00006063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84133 -0.00004 0.00078 -0.00060 0.00014 2.84146 R2 2.85107 0.00000 0.00088 -0.00019 0.00065 2.85171 R3 2.09029 -0.00003 0.00010 0.00036 0.00046 2.09075 R4 2.72548 -0.00041 -0.00376 0.00056 -0.00320 2.72228 R5 2.52151 -0.00006 0.00002 -0.00018 -0.00016 2.52135 R6 2.05549 -0.00003 0.00027 -0.00031 -0.00005 2.05545 R7 2.84200 -0.00005 0.00029 -0.00036 -0.00003 2.84197 R8 2.05772 -0.00004 0.00030 -0.00040 -0.00011 2.05761 R9 2.84158 -0.00005 0.00027 -0.00038 -0.00006 2.84152 R10 2.08504 -0.00009 0.00005 -0.00039 -0.00034 2.08470 R11 2.08244 0.00008 -0.00025 0.00033 0.00009 2.08253 R12 2.52190 -0.00006 -0.00003 -0.00015 -0.00018 2.52172 R13 2.05811 -0.00004 0.00027 -0.00034 -0.00007 2.05804 R14 2.05993 0.00000 0.00038 -0.00021 0.00017 2.06010 R15 1.83294 0.00023 0.00017 0.00011 0.00028 1.83323 A1 1.96228 -0.00002 -0.00066 0.00017 -0.00071 1.96158 A2 1.89414 0.00004 -0.00055 0.00003 -0.00047 1.89367 A3 1.86946 -0.00009 0.00040 -0.00100 -0.00053 1.86894 A4 1.90297 -0.00002 -0.00167 0.00048 -0.00111 1.90185 A5 1.94593 0.00008 0.00093 0.00072 0.00171 1.94763 A6 1.88690 0.00001 0.00164 -0.00046 0.00115 1.88805 A7 2.15850 0.00001 0.00075 0.00002 0.00058 2.15908 A8 2.01454 0.00000 0.00038 -0.00033 0.00016 2.01470 A9 2.11015 0.00000 -0.00116 0.00031 -0.00074 2.10941 A10 2.15521 -0.00001 0.00056 -0.00003 0.00040 2.15562 A11 2.08961 0.00002 -0.00041 0.00009 -0.00027 2.08934 A12 2.03835 -0.00001 -0.00013 -0.00006 -0.00013 2.03821 A13 1.97158 0.00005 -0.00045 0.00049 -0.00002 1.97156 A14 1.91897 0.00001 -0.00002 -0.00008 -0.00007 1.91889 A15 1.91353 -0.00001 0.00000 0.00009 0.00011 1.91363 A16 1.91746 0.00000 -0.00003 -0.00029 -0.00030 1.91715 A17 1.91411 0.00000 -0.00024 0.00047 0.00026 1.91436 A18 1.82233 -0.00005 0.00082 -0.00077 0.00005 1.82237 A19 2.15047 -0.00005 0.00039 -0.00034 -0.00006 2.15040 A20 2.03976 0.00001 0.00000 0.00003 0.00008 2.03984 A21 2.09296 0.00004 -0.00038 0.00031 -0.00001 2.09295 A22 2.16096 0.00004 0.00091 0.00023 0.00094 2.16190 A23 2.02614 -0.00005 -0.00009 -0.00029 -0.00028 2.02586 A24 2.09608 0.00001 -0.00081 0.00006 -0.00065 2.09543 A25 1.87346 -0.00004 0.00088 0.00032 0.00120 1.87467 D1 -0.10031 0.00004 0.00565 0.00209 0.00773 -0.09258 D2 3.03912 0.00004 0.00483 0.00224 0.00705 3.04617 D3 2.00613 0.00003 0.00278 0.00281 0.00557 2.01170 D4 -1.13762 0.00003 0.00196 0.00297 0.00489 -1.13273 D5 -2.24372 0.00002 0.00462 0.00176 0.00640 -2.23732 D6 0.89571 0.00002 0.00381 0.00192 0.00572 0.90143 D7 0.09303 -0.00004 -0.00526 -0.00257 -0.00785 0.08518 D8 -3.04888 -0.00002 -0.00568 -0.00216 -0.00783 -3.05671 D9 -2.00833 -0.00006 -0.00302 -0.00304 -0.00605 -2.01438 D10 1.13295 -0.00005 -0.00343 -0.00263 -0.00603 1.12692 D11 2.19283 -0.00011 -0.00456 -0.00323 -0.00781 2.18502 D12 -0.94908 -0.00010 -0.00497 -0.00281 -0.00779 -0.95687 D13 -2.88337 -0.00015 -0.01759 -0.01224 -0.02994 -2.91331 D14 1.24628 -0.00011 -0.01764 -0.01224 -0.02978 1.21650 D15 -0.84526 -0.00014 -0.01722 -0.01296 -0.03018 -0.87544 D16 0.01651 -0.00001 -0.00221 0.00163 -0.00062 0.01590 D17 -3.13056 0.00000 -0.00130 0.00089 -0.00046 -3.13101 D18 -3.12280 0.00000 -0.00133 0.00147 0.00010 -3.12271 D19 0.01331 0.00000 -0.00043 0.00072 0.00026 0.01357 D20 0.07718 -0.00003 -0.00183 -0.00465 -0.00651 0.07066 D21 -2.07162 -0.00007 -0.00149 -0.00456 -0.00605 -2.07766 D22 2.21763 -0.00001 -0.00246 -0.00365 -0.00612 2.21151 D23 -3.05909 -0.00004 -0.00270 -0.00393 -0.00667 -3.06576 D24 1.07530 -0.00008 -0.00236 -0.00384 -0.00620 1.06910 D25 -0.91864 -0.00001 -0.00333 -0.00292 -0.00627 -0.92491 D26 -0.08431 0.00004 0.00221 0.00417 0.00639 -0.07792 D27 3.05463 0.00003 0.00352 0.00339 0.00694 3.06156 D28 2.06532 0.00009 0.00188 0.00419 0.00605 2.07137 D29 -1.07893 0.00008 0.00319 0.00342 0.00660 -1.07233 D30 -2.22444 0.00002 0.00271 0.00337 0.00608 -2.21836 D31 0.91450 0.00002 0.00402 0.00260 0.00663 0.92113 D32 -0.00178 -0.00001 0.00151 -0.00066 0.00086 -0.00092 D33 3.14014 -0.00002 0.00191 -0.00109 0.00084 3.14098 D34 -3.14064 0.00000 0.00016 0.00014 0.00030 -3.14034 D35 0.00127 -0.00001 0.00056 -0.00029 0.00028 0.00155 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.039982 0.001800 NO RMS Displacement 0.008235 0.001200 NO Predicted change in Energy=-6.139230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005461 -0.031947 0.020082 2 6 0 0.009856 0.074813 1.519847 3 6 0 1.123397 0.033953 2.253709 4 6 0 2.500649 -0.104286 1.665663 5 6 0 2.500212 -0.094223 0.162029 6 6 0 1.383853 -0.061504 -0.568306 7 1 0 1.443433 -0.055132 -1.656816 8 1 0 3.471268 -0.113096 -0.330682 9 1 0 2.975919 -1.029254 2.033839 10 1 0 3.147131 0.704918 2.042114 11 1 0 1.058051 0.107512 3.338097 12 1 0 -0.963933 0.193438 1.989680 13 1 0 -0.534587 -0.962280 -0.260238 14 8 0 -0.767551 1.085386 -0.475927 15 1 0 -0.959036 0.913776 -1.411331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503638 0.000000 3 C 2.503549 1.334241 0.000000 4 C 2.998960 2.501478 1.503906 0.000000 5 C 2.510463 2.841499 2.507424 1.503668 0.000000 6 C 1.509062 2.503365 2.835617 2.497936 1.334435 7 H 2.216262 3.487580 3.924611 3.486974 2.103926 8 H 3.495321 3.929522 3.494739 2.219814 1.089069 9 H 3.733426 3.206351 2.147229 1.103178 2.145753 10 H 3.817123 3.242267 2.142537 1.102028 2.142861 11 H 3.487081 2.099004 1.088842 2.218780 3.493985 12 H 2.201995 1.087695 2.109999 3.492415 3.927258 13 H 1.106377 2.130887 3.171959 3.695660 3.184624 14 O 1.440569 2.368276 3.483118 4.084466 3.532242 15 H 1.962814 3.199127 4.306174 4.740650 3.931655 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 H 2.101531 2.423655 0.000000 9 H 3.200372 4.113194 2.583734 0.000000 10 H 3.242044 4.142746 2.530686 1.742623 0.000000 11 H 3.923608 5.012398 4.396843 2.582933 2.529964 12 H 3.481435 4.376543 5.014883 4.125453 4.143092 13 H 2.141661 2.585712 4.095479 4.194154 4.651389 14 O 2.439760 2.753858 4.407385 4.978373 4.670120 15 H 2.674133 2.602096 4.674383 5.579286 5.369405 11 12 13 14 15 11 H 0.000000 12 H 2.431879 0.000000 13 H 4.077863 2.565571 0.000000 14 O 4.340027 2.629326 2.072131 0.000000 15 H 5.222621 3.476462 2.241597 0.970102 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055083 -0.013234 -0.399544 2 6 0 -0.234547 -1.255688 -0.189881 3 6 0 1.078862 -1.244765 0.044718 4 6 0 1.893480 0.015246 0.147201 5 6 0 1.058844 1.262560 0.054422 6 6 0 -0.253216 1.247607 -0.188460 7 1 0 -0.808888 2.183843 -0.244441 8 1 0 1.573855 2.211337 0.198149 9 1 0 2.670667 0.025601 -0.635662 10 1 0 2.457655 0.015667 1.093864 11 1 0 1.611200 -2.185298 0.177356 12 1 0 -0.784891 -2.192630 -0.238252 13 1 0 -1.446470 -0.021496 -1.434347 14 8 0 -2.174010 -0.087478 0.504740 15 1 0 -2.811087 0.592446 0.234679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7589033 2.5064981 1.7685194 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.7311127666 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.04D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000103 0.000048 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.623364029 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366363 -0.000477214 0.000058305 2 6 -0.000018961 0.000113130 0.000007145 3 6 0.000050868 0.000070412 0.000022138 4 6 -0.000292198 -0.000188639 -0.000165346 5 6 0.000059538 0.000088686 0.000045570 6 6 -0.000123369 0.000064593 -0.000044678 7 1 -0.000015371 -0.000069290 -0.000021079 8 1 -0.000001355 -0.000076131 0.000020578 9 1 0.000131224 0.000088141 0.000079397 10 1 0.000032631 0.000053993 0.000020517 11 1 0.000020673 -0.000060911 0.000008844 12 1 -0.000019740 -0.000030510 -0.000019840 13 1 -0.000051460 0.000141934 -0.000030421 14 8 -0.000276214 0.000333537 0.000199516 15 1 0.000137372 -0.000051732 -0.000180646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477214 RMS 0.000143632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280966 RMS 0.000060862 Search for a local minimum. Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.56D-05 DEPred=-6.14D-06 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 1.4381D+00 1.8401D-01 Trust test= 2.55D+00 RLast= 6.13D-02 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00236 0.01117 0.01299 0.01627 Eigenvalues --- 0.01761 0.01865 0.01949 0.04481 0.06014 Eigenvalues --- 0.06777 0.07050 0.08271 0.10167 0.11347 Eigenvalues --- 0.15758 0.15994 0.15998 0.16003 0.16214 Eigenvalues --- 0.19200 0.21898 0.21983 0.22891 0.30398 Eigenvalues --- 0.31301 0.31808 0.32011 0.32107 0.32372 Eigenvalues --- 0.32591 0.33239 0.33254 0.33259 0.34177 Eigenvalues --- 0.47482 0.53507 0.57457 0.60381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.25306991D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.51383 -1.68584 -0.05440 0.32098 -0.09457 Iteration 1 RMS(Cart)= 0.01431655 RMS(Int)= 0.00013532 Iteration 2 RMS(Cart)= 0.00014167 RMS(Int)= 0.00003757 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84146 0.00000 -0.00026 0.00043 0.00015 2.84162 R2 2.85171 -0.00010 0.00003 -0.00016 -0.00014 2.85157 R3 2.09075 -0.00008 0.00004 -0.00016 -0.00011 2.09064 R4 2.72228 0.00028 -0.00200 0.00154 -0.00045 2.72183 R5 2.52135 0.00000 -0.00024 0.00016 -0.00008 2.52127 R6 2.05545 0.00001 -0.00011 0.00015 0.00004 2.05548 R7 2.84197 -0.00006 -0.00060 0.00014 -0.00045 2.84152 R8 2.05761 0.00000 -0.00019 0.00017 -0.00002 2.05759 R9 2.84152 -0.00004 -0.00067 0.00025 -0.00040 2.84112 R10 2.08470 0.00001 -0.00040 0.00028 -0.00012 2.08458 R11 2.08253 0.00007 0.00074 -0.00022 0.00053 2.08306 R12 2.52172 0.00002 -0.00023 0.00020 -0.00002 2.52169 R13 2.05804 -0.00001 -0.00014 0.00007 -0.00007 2.05798 R14 2.06010 0.00002 0.00011 0.00017 0.00028 2.06038 R15 1.83323 0.00016 0.00084 -0.00021 0.00063 1.83385 A1 1.96158 0.00008 0.00004 0.00063 0.00057 1.96214 A2 1.89367 0.00003 0.00067 -0.00010 0.00061 1.89428 A3 1.86894 -0.00008 -0.00170 0.00041 -0.00125 1.86769 A4 1.90185 -0.00001 -0.00052 -0.00005 -0.00052 1.90133 A5 1.94763 -0.00002 0.00096 -0.00031 0.00068 1.94832 A6 1.88805 -0.00001 0.00053 -0.00062 -0.00011 1.88795 A7 2.15908 -0.00004 0.00060 -0.00027 0.00021 2.15929 A8 2.01470 -0.00001 -0.00055 0.00046 -0.00003 2.01467 A9 2.10941 0.00005 -0.00005 -0.00019 -0.00018 2.10923 A10 2.15562 -0.00004 0.00006 0.00000 -0.00003 2.15559 A11 2.08934 0.00005 0.00029 -0.00002 0.00032 2.08966 A12 2.03821 -0.00001 -0.00035 0.00002 -0.00028 2.03793 A13 1.97156 0.00007 0.00103 0.00009 0.00104 1.97260 A14 1.91889 0.00002 0.00089 0.00026 0.00117 1.92007 A15 1.91363 -0.00003 -0.00043 -0.00055 -0.00096 1.91268 A16 1.91715 0.00001 0.00030 0.00053 0.00086 1.91801 A17 1.91436 -0.00003 0.00000 -0.00082 -0.00080 1.91356 A18 1.82237 -0.00005 -0.00204 0.00052 -0.00153 1.82085 A19 2.15040 -0.00002 -0.00039 0.00031 -0.00018 2.15023 A20 2.03984 -0.00001 -0.00012 -0.00003 -0.00011 2.03973 A21 2.09295 0.00003 0.00051 -0.00028 0.00028 2.09323 A22 2.16190 -0.00005 0.00099 -0.00049 0.00038 2.16228 A23 2.02586 0.00001 -0.00096 0.00076 -0.00015 2.02571 A24 2.09543 0.00004 -0.00002 -0.00027 -0.00024 2.09519 A25 1.87467 -0.00019 -0.00004 -0.00060 -0.00064 1.87403 D1 -0.09258 -0.00001 0.01306 0.00206 0.01512 -0.07746 D2 3.04617 -0.00001 0.01171 0.00245 0.01416 3.06034 D3 2.01170 0.00005 0.01294 0.00232 0.01524 2.02695 D4 -1.13273 0.00006 0.01159 0.00272 0.01428 -1.11845 D5 -2.23732 0.00002 0.01300 0.00176 0.01477 -2.22255 D6 0.90143 0.00002 0.01165 0.00216 0.01381 0.91524 D7 0.08518 0.00001 -0.01310 -0.00227 -0.01539 0.06979 D8 -3.05671 0.00000 -0.01322 -0.00308 -0.01631 -3.07302 D9 -2.01438 -0.00007 -0.01366 -0.00252 -0.01616 -2.03054 D10 1.12692 -0.00008 -0.01379 -0.00333 -0.01709 1.10983 D11 2.18502 -0.00005 -0.01458 -0.00152 -0.01612 2.16890 D12 -0.95687 -0.00005 -0.01471 -0.00233 -0.01705 -0.97391 D13 -2.91331 -0.00006 -0.02557 -0.00634 -0.03196 -2.94527 D14 1.21650 -0.00010 -0.02508 -0.00722 -0.03225 1.18425 D15 -0.87544 -0.00007 -0.02540 -0.00656 -0.03196 -0.90740 D16 0.01590 0.00000 -0.00047 -0.00030 -0.00078 0.01512 D17 -3.13101 0.00001 -0.00027 -0.00031 -0.00058 -3.13160 D18 -3.12271 0.00000 0.00096 -0.00072 0.00023 -3.12247 D19 0.01357 0.00000 0.00116 -0.00072 0.00043 0.01400 D20 0.07066 0.00000 -0.01221 -0.00142 -0.01364 0.05702 D21 -2.07766 -0.00008 -0.01402 -0.00236 -0.01636 -2.09403 D22 2.21151 -0.00001 -0.01182 -0.00282 -0.01465 2.19686 D23 -3.06576 0.00000 -0.01240 -0.00141 -0.01383 -3.07959 D24 1.06910 -0.00008 -0.01421 -0.00235 -0.01655 1.05255 D25 -0.92491 -0.00001 -0.01202 -0.00281 -0.01484 -0.93975 D26 -0.07792 0.00000 0.01215 0.00120 0.01336 -0.06456 D27 3.06156 0.00000 0.01301 0.00201 0.01503 3.07659 D28 2.07137 0.00008 0.01428 0.00198 0.01626 2.08763 D29 -1.07233 0.00009 0.01514 0.00280 0.01793 -1.05440 D30 -2.21836 0.00001 0.01201 0.00244 0.01446 -2.20390 D31 0.92113 0.00002 0.01286 0.00326 0.01612 0.93725 D32 -0.00092 -0.00001 0.00054 0.00071 0.00126 0.00034 D33 3.14098 0.00000 0.00067 0.00155 0.00222 -3.13999 D34 -3.14034 -0.00001 -0.00033 -0.00013 -0.00046 -3.14081 D35 0.00155 -0.00001 -0.00021 0.00071 0.00050 0.00205 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.053387 0.001800 NO RMS Displacement 0.014336 0.001200 NO Predicted change in Energy=-7.220193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008529 -0.033301 0.020952 2 6 0 0.007771 0.065930 1.521305 3 6 0 1.122275 0.029710 2.253876 4 6 0 2.499644 -0.096138 1.663935 5 6 0 2.497384 -0.098350 0.160482 6 6 0 1.380049 -0.070541 -0.568541 7 1 0 1.438327 -0.075209 -1.657279 8 1 0 3.467802 -0.123780 -0.333114 9 1 0 2.989263 -1.010345 2.039907 10 1 0 3.135887 0.725215 2.032248 11 1 0 1.057826 0.097789 3.338663 12 1 0 -0.966277 0.175792 1.992777 13 1 0 -0.544711 -0.957936 -0.264523 14 8 0 -0.762724 1.092327 -0.467614 15 1 0 -0.930784 0.940910 -1.411314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503719 0.000000 3 C 2.503724 1.334201 0.000000 4 C 2.999045 2.501208 1.503666 0.000000 5 C 2.510637 2.842007 2.507912 1.503457 0.000000 6 C 1.508985 2.503842 2.835936 2.497618 1.334423 7 H 2.216215 3.488525 3.925306 3.486731 2.103899 8 H 3.495487 3.930226 3.495364 2.219527 1.089034 9 H 3.744001 3.211948 2.147822 1.103112 2.146141 10 H 3.808938 3.237410 2.141839 1.102306 2.142301 11 H 3.487334 2.099148 1.088831 2.218369 3.494515 12 H 2.202065 1.087715 2.109873 3.492089 3.928028 13 H 1.106317 2.131366 3.177518 3.705367 3.189649 14 O 1.440329 2.367055 3.476907 4.074186 3.527112 15 H 1.962404 3.201051 4.298715 4.722336 3.911897 6 7 8 9 10 6 C 0.000000 7 H 1.090307 0.000000 8 H 2.101660 2.423746 0.000000 9 H 3.205745 4.116924 2.578027 0.000000 10 H 3.237329 4.139444 2.534935 1.741759 0.000000 11 H 3.924080 5.013397 4.397616 2.577824 2.533519 12 H 3.482279 4.378131 5.016031 4.129823 4.138981 13 H 2.141167 2.579034 4.098876 4.219255 4.653489 14 O 2.440066 2.760991 4.403903 4.978584 4.645777 15 H 2.659558 2.589534 4.652273 5.575401 5.333147 11 12 13 14 15 11 H 0.000000 12 H 2.431972 0.000000 13 H 4.082356 2.560949 0.000000 14 O 4.334888 2.633437 2.071800 0.000000 15 H 5.218017 3.489197 2.251621 0.970433 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056810 -0.013813 -0.400966 2 6 0 -0.234369 -1.256235 -0.198116 3 6 0 1.078037 -1.244684 0.041779 4 6 0 1.889767 0.015825 0.156774 5 6 0 1.056992 1.263122 0.051335 6 6 0 -0.254007 1.247529 -0.197107 7 1 0 -0.808062 2.184156 -0.264352 8 1 0 1.572777 2.212365 0.188803 9 1 0 2.681033 0.026708 -0.611755 10 1 0 2.438204 0.016263 1.112962 11 1 0 1.611882 -2.185034 0.169457 12 1 0 -0.782685 -2.193891 -0.255342 13 1 0 -1.457405 -0.021734 -1.432178 14 8 0 -2.167444 -0.089813 0.512961 15 1 0 -2.793855 0.609203 0.266533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7431447 2.5123122 1.7727969 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.7832954535 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.04D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000159 -0.000098 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28252283. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -308.623376123 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476654 -0.000562157 0.000214710 2 6 -0.000073401 0.000040952 -0.000057453 3 6 0.000020660 -0.000011559 -0.000020963 4 6 0.000012787 -0.000012452 0.000000577 5 6 -0.000006237 -0.000026711 0.000065772 6 6 -0.000161200 0.000047330 -0.000073277 7 1 0.000025456 -0.000004337 0.000011137 8 1 0.000019386 -0.000011133 -0.000003304 9 1 -0.000006631 -0.000005059 -0.000005438 10 1 -0.000001336 0.000032448 -0.000008883 11 1 0.000001143 -0.000004585 0.000014890 12 1 -0.000001932 0.000003206 0.000001762 13 1 -0.000049773 0.000081541 -0.000000315 14 8 -0.000319999 0.000461747 -0.000175042 15 1 0.000064422 -0.000029230 0.000035828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562157 RMS 0.000149379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513909 RMS 0.000065019 Search for a local minimum. Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.21D-05 DEPred=-7.22D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 1.4381D+00 2.8139D-01 Trust test= 1.68D+00 RLast= 9.38D-02 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00204 0.01110 0.01297 0.01627 Eigenvalues --- 0.01772 0.01865 0.01949 0.04472 0.05815 Eigenvalues --- 0.06525 0.07040 0.08288 0.10180 0.11358 Eigenvalues --- 0.15560 0.15989 0.15994 0.16005 0.16253 Eigenvalues --- 0.18913 0.21510 0.21997 0.22254 0.30446 Eigenvalues --- 0.31295 0.31502 0.32013 0.32116 0.32262 Eigenvalues --- 0.32461 0.33241 0.33251 0.33256 0.34140 Eigenvalues --- 0.48601 0.53513 0.57487 0.60903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.58054987D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47366 -0.81803 0.28587 0.12132 -0.06282 Iteration 1 RMS(Cart)= 0.00404536 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84162 -0.00005 0.00000 -0.00028 -0.00028 2.84133 R2 2.85157 -0.00009 -0.00040 -0.00011 -0.00051 2.85106 R3 2.09064 -0.00004 -0.00023 0.00000 -0.00023 2.09040 R4 2.72183 0.00051 0.00116 0.00062 0.00178 2.72361 R5 2.52127 0.00002 0.00002 0.00000 0.00002 2.52130 R6 2.05548 0.00000 0.00004 -0.00006 -0.00002 2.05546 R7 2.84152 -0.00001 -0.00022 0.00010 -0.00012 2.84139 R8 2.05759 0.00001 0.00004 -0.00002 0.00002 2.05761 R9 2.84112 -0.00002 -0.00017 -0.00005 -0.00021 2.84091 R10 2.08458 0.00000 0.00009 -0.00016 -0.00007 2.08451 R11 2.08306 0.00002 0.00026 -0.00004 0.00023 2.08329 R12 2.52169 0.00004 0.00006 0.00002 0.00008 2.52178 R13 2.05798 0.00002 0.00000 0.00004 0.00004 2.05802 R14 2.06038 -0.00001 0.00009 -0.00012 -0.00003 2.06035 R15 1.83385 -0.00004 0.00020 -0.00013 0.00007 1.83392 A1 1.96214 0.00006 0.00061 -0.00003 0.00057 1.96272 A2 1.89428 -0.00001 0.00049 -0.00007 0.00043 1.89470 A3 1.86769 -0.00003 -0.00043 -0.00023 -0.00066 1.86703 A4 1.90133 0.00002 0.00019 0.00048 0.00067 1.90200 A5 1.94832 -0.00004 -0.00026 -0.00011 -0.00038 1.94794 A6 1.88795 -0.00001 -0.00063 -0.00005 -0.00068 1.88726 A7 2.15929 -0.00003 -0.00017 0.00001 -0.00017 2.15912 A8 2.01467 0.00002 -0.00014 0.00020 0.00006 2.01473 A9 2.10923 0.00001 0.00031 -0.00021 0.00011 2.10933 A10 2.15559 0.00000 -0.00022 0.00022 -0.00001 2.15558 A11 2.08966 0.00001 0.00029 -0.00018 0.00012 2.08978 A12 2.03793 0.00000 -0.00007 -0.00004 -0.00011 2.03782 A13 1.97260 -0.00001 0.00055 -0.00029 0.00025 1.97285 A14 1.92007 0.00001 0.00054 -0.00025 0.00029 1.92036 A15 1.91268 0.00000 -0.00043 0.00018 -0.00024 1.91243 A16 1.91801 0.00000 0.00049 -0.00040 0.00009 1.91810 A17 1.91356 -0.00001 -0.00041 0.00014 -0.00027 1.91329 A18 1.82085 0.00001 -0.00085 0.00070 -0.00015 1.82069 A19 2.15023 0.00001 -0.00008 0.00014 0.00005 2.15028 A20 2.03973 -0.00001 -0.00007 -0.00006 -0.00014 2.03959 A21 2.09323 0.00000 0.00015 -0.00007 0.00008 2.09331 A22 2.16228 -0.00004 -0.00025 0.00008 -0.00018 2.16210 A23 2.02571 0.00004 0.00004 0.00023 0.00027 2.02599 A24 2.09519 -0.00001 0.00021 -0.00030 -0.00010 2.09510 A25 1.87403 -0.00011 -0.00095 -0.00009 -0.00103 1.87299 D1 -0.07746 -0.00002 0.00310 0.00107 0.00418 -0.07328 D2 3.06034 -0.00002 0.00276 0.00101 0.00377 3.06411 D3 2.02695 0.00004 0.00406 0.00161 0.00567 2.03261 D4 -1.11845 0.00004 0.00371 0.00155 0.00526 -1.11319 D5 -2.22255 0.00001 0.00335 0.00139 0.00474 -2.21781 D6 0.91524 0.00001 0.00300 0.00133 0.00433 0.91957 D7 0.06979 0.00002 -0.00321 -0.00097 -0.00418 0.06561 D8 -3.07302 0.00002 -0.00360 -0.00034 -0.00394 -3.07697 D9 -2.03054 -0.00003 -0.00434 -0.00119 -0.00553 -2.03607 D10 1.10983 -0.00003 -0.00474 -0.00056 -0.00530 1.10453 D11 2.16890 0.00000 -0.00352 -0.00137 -0.00489 2.16401 D12 -0.97391 0.00000 -0.00392 -0.00074 -0.00465 -0.97857 D13 -2.94527 0.00001 -0.00540 -0.00053 -0.00593 -2.95120 D14 1.18425 -0.00003 -0.00569 -0.00027 -0.00596 1.17829 D15 -0.90740 -0.00002 -0.00536 -0.00076 -0.00612 -0.91352 D16 0.01512 0.00001 0.00024 -0.00011 0.00013 0.01525 D17 -3.13160 0.00000 -0.00025 -0.00004 -0.00029 -3.13188 D18 -3.12247 0.00001 0.00061 -0.00005 0.00056 -3.12191 D19 0.01400 0.00001 0.00011 0.00003 0.00014 0.01414 D20 0.05702 -0.00001 -0.00352 -0.00097 -0.00448 0.05254 D21 -2.09403 0.00000 -0.00495 -0.00005 -0.00500 -2.09902 D22 2.19686 -0.00002 -0.00399 -0.00085 -0.00484 2.19202 D23 -3.07959 0.00000 -0.00304 -0.00104 -0.00408 -3.08366 D24 1.05255 0.00001 -0.00447 -0.00012 -0.00459 1.04796 D25 -0.93975 -0.00001 -0.00351 -0.00092 -0.00443 -0.94418 D26 -0.06456 0.00001 0.00341 0.00106 0.00447 -0.06009 D27 3.07659 0.00000 0.00360 0.00040 0.00400 3.08059 D28 2.08763 0.00001 0.00486 0.00023 0.00510 2.09272 D29 -1.05440 0.00000 0.00506 -0.00044 0.00462 -1.04978 D30 -2.20390 0.00002 0.00389 0.00092 0.00481 -2.19909 D31 0.93725 0.00001 0.00408 0.00025 0.00433 0.94159 D32 0.00034 -0.00001 -0.00006 -0.00008 -0.00014 0.00019 D33 -3.13999 -0.00001 0.00035 -0.00074 -0.00039 -3.14038 D34 -3.14081 0.00000 -0.00026 0.00061 0.00035 -3.14046 D35 0.00205 0.00000 0.00015 -0.00005 0.00010 0.00216 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.013078 0.001800 NO RMS Displacement 0.004046 0.001200 NO Predicted change in Energy=-8.631100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008942 -0.034001 0.021261 2 6 0 0.007220 0.063193 1.521597 3 6 0 1.121961 0.028236 2.253889 4 6 0 2.499405 -0.093808 1.663491 5 6 0 2.496658 -0.099987 0.160162 6 6 0 1.379106 -0.073438 -0.568653 7 1 0 1.437198 -0.080651 -1.657370 8 1 0 3.467000 -0.126837 -0.333557 9 1 0 2.993226 -1.004750 2.041780 10 1 0 3.132432 0.731354 2.029183 11 1 0 1.057752 0.094942 3.338786 12 1 0 -0.966962 0.170802 1.993288 13 1 0 -0.548224 -0.956123 -0.266025 14 8 0 -0.760624 1.095313 -0.465445 15 1 0 -0.924002 0.947831 -1.410628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503568 0.000000 3 C 2.503487 1.334212 0.000000 4 C 2.998717 2.501154 1.503601 0.000000 5 C 2.510315 2.842083 2.507973 1.503344 0.000000 6 C 1.508718 2.503974 2.836054 2.497589 1.334466 7 H 2.216145 3.488748 3.925453 3.486629 2.103867 8 H 3.495237 3.930367 3.495444 2.219354 1.089055 9 H 3.746713 3.213615 2.147948 1.103076 2.146080 10 H 3.806015 3.235898 2.141696 1.102427 2.142096 11 H 3.487182 2.099238 1.088841 2.218244 3.494582 12 H 2.201962 1.087704 2.109938 3.492060 3.928147 13 H 1.106194 2.131458 3.179379 3.708728 3.191537 14 O 1.441270 2.367107 3.475279 4.071139 3.525623 15 H 1.962558 3.201203 4.296546 4.717514 3.907201 6 7 8 9 10 6 C 0.000000 7 H 1.090290 0.000000 8 H 2.101766 2.423780 0.000000 9 H 3.207348 4.118118 2.576319 0.000000 10 H 3.235829 4.138097 2.535935 1.741722 0.000000 11 H 3.924245 5.013621 4.397700 2.576355 2.534636 12 H 3.482416 4.378415 5.016254 4.131266 4.137697 13 H 2.141335 2.577633 4.100523 4.227315 4.654329 14 O 2.440302 2.762969 4.402709 4.978738 4.638052 15 H 2.656354 2.587262 4.647138 5.574618 5.322952 11 12 13 14 15 11 H 0.000000 12 H 2.432197 0.000000 13 H 4.083939 2.559257 0.000000 14 O 4.333522 2.634893 2.072021 0.000000 15 H 5.216484 3.491742 2.253079 0.970471 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056890 -0.013938 -0.401785 2 6 0 -0.234311 -1.256383 -0.200753 3 6 0 1.077797 -1.244653 0.040822 4 6 0 1.888615 0.015992 0.159831 5 6 0 1.056463 1.263211 0.050222 6 6 0 -0.254260 1.247511 -0.199896 7 1 0 -0.807835 2.184209 -0.269795 8 1 0 1.572441 2.212548 0.186486 9 1 0 2.684125 0.027069 -0.604248 10 1 0 2.431918 0.016523 1.119085 11 1 0 1.612065 -2.184932 0.167340 12 1 0 -0.782206 -2.194121 -0.260407 13 1 0 -1.461180 -0.022137 -1.431420 14 8 0 -2.165521 -0.090254 0.516024 15 1 0 -2.789648 0.612428 0.274120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7379886 2.5138844 1.7741469 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.7889875400 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.04D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000038 -0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=28252283. 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. SCF Done: E(RB3LYP) = -308.623377473 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153714 -0.000148098 0.000090836 2 6 -0.000016389 -0.000001280 -0.000032484 3 6 -0.000005799 0.000008077 -0.000001386 4 6 0.000068216 -0.000006870 0.000044544 5 6 -0.000010387 0.000013236 0.000003793 6 6 -0.000063248 0.000013071 -0.000016025 7 1 0.000019905 -0.000012492 -0.000003369 8 1 0.000002995 -0.000004659 -0.000008824 9 1 -0.000024372 -0.000022509 -0.000002737 10 1 -0.000022524 -0.000008318 -0.000018953 11 1 -0.000007067 0.000008305 0.000009088 12 1 0.000002118 -0.000000013 0.000015997 13 1 -0.000023641 0.000029268 -0.000004891 14 8 -0.000087050 0.000122629 -0.000104797 15 1 0.000013528 0.000009651 0.000029209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153714 RMS 0.000048533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162092 RMS 0.000021688 Search for a local minimum. Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.35D-06 DEPred=-8.63D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 1.4381D+00 7.5725D-02 Trust test= 1.56D+00 RLast= 2.52D-02 DXMaxT set to 8.55D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00210 0.01115 0.01296 0.01627 Eigenvalues --- 0.01787 0.01865 0.01949 0.04474 0.05223 Eigenvalues --- 0.06482 0.07024 0.08263 0.10183 0.11371 Eigenvalues --- 0.15507 0.15939 0.15992 0.16000 0.16173 Eigenvalues --- 0.17666 0.20355 0.21915 0.22011 0.29433 Eigenvalues --- 0.31051 0.31348 0.32015 0.32165 0.32231 Eigenvalues --- 0.32413 0.33237 0.33250 0.33256 0.34104 Eigenvalues --- 0.41350 0.53512 0.57368 0.60384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.91210622D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31053 -0.28027 -0.21879 0.24189 -0.05336 Iteration 1 RMS(Cart)= 0.00037836 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84133 -0.00001 -0.00005 -0.00003 -0.00008 2.84125 R2 2.85106 -0.00003 -0.00012 -0.00009 -0.00021 2.85085 R3 2.09040 -0.00001 -0.00004 -0.00003 -0.00007 2.09033 R4 2.72361 0.00016 0.00066 0.00001 0.00067 2.72428 R5 2.52130 0.00001 0.00003 -0.00002 0.00001 2.52131 R6 2.05546 0.00000 0.00001 -0.00001 0.00000 2.05547 R7 2.84139 0.00001 0.00003 0.00003 0.00006 2.84145 R8 2.05761 0.00001 0.00003 0.00000 0.00003 2.05764 R9 2.84091 0.00002 0.00000 0.00007 0.00007 2.84098 R10 2.08451 0.00000 0.00003 -0.00005 -0.00001 2.08450 R11 2.08329 -0.00002 -0.00003 -0.00004 -0.00007 2.08321 R12 2.52178 0.00001 0.00005 -0.00002 0.00003 2.52180 R13 2.05802 0.00001 0.00003 -0.00001 0.00002 2.05804 R14 2.06035 0.00000 -0.00001 0.00001 0.00000 2.06035 R15 1.83392 -0.00003 -0.00007 0.00001 -0.00005 1.83387 A1 1.96272 0.00001 0.00014 0.00001 0.00015 1.96287 A2 1.89470 0.00000 0.00003 0.00011 0.00013 1.89483 A3 1.86703 0.00001 -0.00005 0.00006 0.00000 1.86703 A4 1.90200 0.00001 0.00023 0.00008 0.00031 1.90231 A5 1.94794 -0.00002 -0.00015 -0.00008 -0.00023 1.94771 A6 1.88726 -0.00001 -0.00020 -0.00018 -0.00038 1.88688 A7 2.15912 0.00000 -0.00010 0.00005 -0.00004 2.15908 A8 2.01473 0.00002 0.00009 0.00007 0.00015 2.01488 A9 2.10933 -0.00002 0.00001 -0.00012 -0.00011 2.10922 A10 2.15558 0.00000 0.00002 -0.00002 0.00001 2.15559 A11 2.08978 0.00000 -0.00001 -0.00002 -0.00004 2.08974 A12 2.03782 0.00001 -0.00001 0.00004 0.00003 2.03785 A13 1.97285 -0.00002 -0.00005 -0.00004 -0.00009 1.97277 A14 1.92036 0.00000 0.00003 -0.00011 -0.00008 1.92028 A15 1.91243 0.00000 -0.00007 0.00004 -0.00003 1.91240 A16 1.91810 0.00001 0.00001 0.00002 0.00002 1.91812 A17 1.91329 0.00000 -0.00012 0.00003 -0.00010 1.91319 A18 1.82069 0.00001 0.00022 0.00008 0.00030 1.82099 A19 2.15028 0.00001 0.00006 0.00001 0.00009 2.15036 A20 2.03959 0.00000 -0.00003 0.00005 0.00001 2.03961 A21 2.09331 -0.00001 -0.00003 -0.00006 -0.00010 2.09321 A22 2.16210 -0.00001 -0.00012 0.00002 -0.00009 2.16201 A23 2.02599 0.00002 0.00020 0.00003 0.00022 2.02621 A24 2.09510 -0.00002 -0.00007 -0.00005 -0.00013 2.09497 A25 1.87299 0.00000 -0.00025 0.00005 -0.00020 1.87279 D1 -0.07328 0.00000 0.00000 0.00043 0.00043 -0.07285 D2 3.06411 0.00000 0.00020 0.00023 0.00043 3.06453 D3 2.03261 0.00001 0.00039 0.00061 0.00100 2.03361 D4 -1.11319 0.00001 0.00059 0.00040 0.00100 -1.11219 D5 -2.21781 0.00000 0.00014 0.00048 0.00062 -2.21719 D6 0.91957 0.00000 0.00034 0.00028 0.00062 0.92019 D7 0.06561 0.00000 0.00002 -0.00050 -0.00048 0.06513 D8 -3.07697 0.00000 -0.00009 -0.00036 -0.00046 -3.07742 D9 -2.03607 -0.00001 -0.00026 -0.00069 -0.00095 -2.03703 D10 1.10453 -0.00001 -0.00037 -0.00056 -0.00093 1.10361 D11 2.16401 0.00001 -0.00006 -0.00047 -0.00054 2.16347 D12 -0.97857 0.00001 -0.00018 -0.00034 -0.00051 -0.97908 D13 -2.95120 0.00000 -0.00072 0.00031 -0.00040 -2.95160 D14 1.17829 -0.00001 -0.00076 0.00031 -0.00045 1.17784 D15 -0.91352 0.00000 -0.00082 0.00038 -0.00044 -0.91396 D16 0.01525 0.00000 0.00001 -0.00021 -0.00019 0.01506 D17 -3.13188 0.00000 0.00012 -0.00025 -0.00013 -3.13201 D18 -3.12191 0.00000 -0.00020 0.00001 -0.00019 -3.12210 D19 0.01414 0.00000 -0.00009 -0.00004 -0.00013 0.01401 D20 0.05254 0.00000 -0.00005 -0.00001 -0.00006 0.05249 D21 -2.09902 0.00001 -0.00005 0.00008 0.00004 -2.09899 D22 2.19202 -0.00001 -0.00029 0.00003 -0.00026 2.19176 D23 -3.08366 0.00001 -0.00015 0.00003 -0.00012 -3.08378 D24 1.04796 0.00001 -0.00015 0.00013 -0.00002 1.04794 D25 -0.94418 -0.00001 -0.00039 0.00007 -0.00032 -0.94451 D26 -0.06009 -0.00001 0.00006 -0.00006 0.00000 -0.06009 D27 3.08059 0.00000 0.00004 0.00010 0.00014 3.08073 D28 2.09272 -0.00002 0.00007 -0.00022 -0.00015 2.09258 D29 -1.04978 -0.00001 0.00006 -0.00006 0.00000 -1.04979 D30 -2.19909 0.00000 0.00027 -0.00010 0.00017 -2.19892 D31 0.94159 0.00001 0.00026 0.00006 0.00031 0.94190 D32 0.00019 0.00000 -0.00004 0.00034 0.00030 0.00049 D33 -3.14038 0.00001 0.00007 0.00019 0.00027 -3.14011 D34 -3.14046 0.00000 -0.00003 0.00018 0.00015 -3.14031 D35 0.00216 0.00000 0.00009 0.00003 0.00012 0.00228 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-8.429981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5087 -DE/DX = 0.0 ! ! R3 R(1,13) 1.1062 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4413 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.3342 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0877 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5036 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5033 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1031 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1024 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3345 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0891 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R15 R(14,15) 0.9705 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4553 -DE/DX = 0.0 ! ! A2 A(2,1,13) 108.5586 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.9731 -DE/DX = 0.0 ! ! A4 A(6,1,13) 108.9767 -DE/DX = 0.0 ! ! A5 A(6,1,14) 111.609 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.1323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7083 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.4354 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.8559 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.5056 -DE/DX = 0.0 ! ! A11 A(2,3,11) 119.7353 -DE/DX = 0.0 ! ! A12 A(4,3,11) 116.7584 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.0361 -DE/DX = 0.0 ! ! A14 A(3,4,9) 110.0285 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.5743 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.8988 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.6235 -DE/DX = 0.0 ! ! A18 A(9,4,10) 104.318 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.2018 -DE/DX = 0.0 ! ! A20 A(4,5,8) 116.8602 -DE/DX = 0.0 ! ! A21 A(6,5,8) 119.938 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.8794 -DE/DX = 0.0 ! ! A23 A(1,6,7) 116.0804 -DE/DX = 0.0 ! ! A24 A(5,6,7) 120.0402 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.3146 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.1984 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 175.5604 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 116.4602 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) -63.781 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -127.0713 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 52.6874 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.7593 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.2971 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) -116.6584 -DE/DX = 0.0 ! ! D10 D(13,1,6,7) 63.2851 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) 123.9887 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) -56.0678 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) -169.0912 -DE/DX = 0.0 ! ! D14 D(6,1,14,15) 67.5111 -DE/DX = 0.0 ! ! D15 D(13,1,14,15) -52.3406 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.8738 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.4437 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -178.8724 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 0.8101 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 3.0104 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -120.2652 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 125.5935 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) -176.6808 -DE/DX = 0.0 ! ! D24 D(11,3,4,9) 60.0436 -DE/DX = 0.0 ! ! D25 D(11,3,4,10) -54.0978 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -3.443 -DE/DX = 0.0 ! ! D27 D(3,4,5,8) 176.5047 -DE/DX = 0.0 ! ! D28 D(9,4,5,6) 119.9043 -DE/DX = 0.0 ! ! D29 D(9,4,5,8) -60.1481 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) -125.9987 -DE/DX = 0.0 ! ! D31 D(10,4,5,8) 53.949 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 0.0111 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -179.9303 -DE/DX = 0.0 ! ! D34 D(8,5,6,1) -179.935 -DE/DX = 0.0 ! ! D35 D(8,5,6,7) 0.1236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008942 -0.034001 0.021261 2 6 0 0.007220 0.063193 1.521597 3 6 0 1.121961 0.028236 2.253889 4 6 0 2.499405 -0.093808 1.663491 5 6 0 2.496658 -0.099987 0.160162 6 6 0 1.379106 -0.073438 -0.568653 7 1 0 1.437198 -0.080651 -1.657370 8 1 0 3.467000 -0.126837 -0.333557 9 1 0 2.993226 -1.004750 2.041780 10 1 0 3.132432 0.731354 2.029183 11 1 0 1.057752 0.094942 3.338786 12 1 0 -0.966962 0.170802 1.993288 13 1 0 -0.548224 -0.956123 -0.266025 14 8 0 -0.760624 1.095313 -0.465445 15 1 0 -0.924002 0.947831 -1.410628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503568 0.000000 3 C 2.503487 1.334212 0.000000 4 C 2.998717 2.501154 1.503601 0.000000 5 C 2.510315 2.842083 2.507973 1.503344 0.000000 6 C 1.508718 2.503974 2.836054 2.497589 1.334466 7 H 2.216145 3.488748 3.925453 3.486629 2.103867 8 H 3.495237 3.930367 3.495444 2.219354 1.089055 9 H 3.746713 3.213615 2.147948 1.103076 2.146080 10 H 3.806015 3.235898 2.141696 1.102427 2.142096 11 H 3.487182 2.099238 1.088841 2.218244 3.494582 12 H 2.201962 1.087704 2.109938 3.492060 3.928147 13 H 1.106194 2.131458 3.179379 3.708728 3.191537 14 O 1.441270 2.367107 3.475279 4.071139 3.525623 15 H 1.962558 3.201203 4.296546 4.717514 3.907201 6 7 8 9 10 6 C 0.000000 7 H 1.090290 0.000000 8 H 2.101766 2.423780 0.000000 9 H 3.207348 4.118118 2.576319 0.000000 10 H 3.235829 4.138097 2.535935 1.741722 0.000000 11 H 3.924245 5.013621 4.397700 2.576355 2.534636 12 H 3.482416 4.378415 5.016254 4.131266 4.137697 13 H 2.141335 2.577633 4.100523 4.227315 4.654329 14 O 2.440302 2.762969 4.402709 4.978738 4.638052 15 H 2.656354 2.587262 4.647138 5.574618 5.322952 11 12 13 14 15 11 H 0.000000 12 H 2.432197 0.000000 13 H 4.083939 2.559257 0.000000 14 O 4.333522 2.634893 2.072021 0.000000 15 H 5.216484 3.491742 2.253079 0.970471 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056890 -0.013938 -0.401785 2 6 0 -0.234311 -1.256383 -0.200753 3 6 0 1.077797 -1.244653 0.040822 4 6 0 1.888615 0.015992 0.159831 5 6 0 1.056463 1.263211 0.050222 6 6 0 -0.254260 1.247511 -0.199896 7 1 0 -0.807835 2.184209 -0.269795 8 1 0 1.572441 2.212548 0.186486 9 1 0 2.684125 0.027069 -0.604248 10 1 0 2.431918 0.016523 1.119085 11 1 0 1.612065 -2.184932 0.167340 12 1 0 -0.782206 -2.194121 -0.260407 13 1 0 -1.461180 -0.022137 -1.431420 14 8 0 -2.165521 -0.090254 0.516024 15 1 0 -2.789648 0.612428 0.274120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7379886 2.5138844 1.7741469 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13629 -10.23723 -10.19348 -10.18808 -10.18599 Alpha occ. eigenvalues -- -10.18166 -10.17879 -1.00768 -0.82833 -0.74234 Alpha occ. eigenvalues -- -0.73112 -0.62429 -0.58530 -0.50438 -0.49967 Alpha occ. eigenvalues -- -0.47716 -0.44229 -0.42578 -0.41199 -0.39431 Alpha occ. eigenvalues -- -0.35780 -0.35403 -0.31194 -0.26964 -0.25097 Alpha occ. eigenvalues -- -0.24131 Alpha virt. eigenvalues -- 0.01875 0.02244 0.09054 0.10517 0.13976 Alpha virt. eigenvalues -- 0.14238 0.15729 0.17596 0.18083 0.18523 Alpha virt. eigenvalues -- 0.22375 0.24465 0.25330 0.30242 0.32152 Alpha virt. eigenvalues -- 0.46963 0.49911 0.51539 0.52993 0.53503 Alpha virt. eigenvalues -- 0.58045 0.58770 0.61175 0.62811 0.63210 Alpha virt. eigenvalues -- 0.64676 0.66385 0.68194 0.69896 0.73259 Alpha virt. eigenvalues -- 0.75928 0.78916 0.82966 0.85132 0.85796 Alpha virt. eigenvalues -- 0.86343 0.87322 0.89112 0.89701 0.91049 Alpha virt. eigenvalues -- 0.93557 0.95071 1.01037 1.04483 1.08591 Alpha virt. eigenvalues -- 1.10562 1.11138 1.17260 1.22956 1.31514 Alpha virt. eigenvalues -- 1.37752 1.42620 1.45395 1.49362 1.51794 Alpha virt. eigenvalues -- 1.59428 1.64724 1.71377 1.74044 1.80264 Alpha virt. eigenvalues -- 1.83134 1.86697 1.87750 1.91836 1.96651 Alpha virt. eigenvalues -- 1.98965 1.99478 2.01842 2.09999 2.13050 Alpha virt. eigenvalues -- 2.16710 2.18689 2.28773 2.30828 2.35755 Alpha virt. eigenvalues -- 2.37416 2.44441 2.46201 2.52582 2.55142 Alpha virt. eigenvalues -- 2.62089 2.63880 2.66321 2.73397 2.73614 Alpha virt. eigenvalues -- 2.85184 3.00812 3.18298 3.72610 4.11140 Alpha virt. eigenvalues -- 4.15236 4.25191 4.33455 4.43333 4.69143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824505 0.383336 -0.018585 -0.046236 -0.011441 0.353568 2 C 0.383336 4.866411 0.689755 -0.025326 -0.013388 -0.040369 3 C -0.018585 0.689755 4.858746 0.365943 -0.042557 -0.011625 4 C -0.046236 -0.025326 0.365943 5.090396 0.371090 -0.031128 5 C -0.011441 -0.013388 -0.042557 0.371090 4.861041 0.671735 6 C 0.353568 -0.040369 -0.011625 -0.031128 0.671735 4.954784 7 H -0.052436 0.005074 -0.000115 0.006623 -0.038113 0.351726 8 H 0.005054 0.000165 0.003961 -0.052135 0.357585 -0.034078 9 H 0.000576 -0.001381 -0.031500 0.355093 -0.031941 -0.001111 10 H 0.001394 -0.001290 -0.030011 0.354342 -0.029794 -0.000989 11 H 0.005854 -0.036071 0.360043 -0.053094 0.004030 0.000142 12 H -0.048684 0.356754 -0.041257 0.006367 -0.000185 0.005496 13 H 0.362144 -0.050112 0.001073 0.000879 0.002650 -0.061525 14 O 0.205798 -0.045729 0.000576 0.000380 0.002702 -0.041888 15 H -0.017518 0.007162 -0.000156 -0.000015 0.000020 -0.002640 7 8 9 10 11 12 1 C -0.052436 0.005054 0.000576 0.001394 0.005854 -0.048684 2 C 0.005074 0.000165 -0.001381 -0.001290 -0.036071 0.356754 3 C -0.000115 0.003961 -0.031500 -0.030011 0.360043 -0.041257 4 C 0.006623 -0.052135 0.355093 0.354342 -0.053094 0.006367 5 C -0.038113 0.357585 -0.031941 -0.029794 0.004030 -0.000185 6 C 0.351726 -0.034078 -0.001111 -0.000989 0.000142 0.005496 7 H 0.621683 -0.009375 -0.000161 -0.000171 0.000009 -0.000148 8 H -0.009375 0.604788 -0.000392 -0.000581 -0.000143 0.000011 9 H -0.000161 -0.000392 0.597894 -0.044641 -0.000353 -0.000148 10 H -0.000171 -0.000581 -0.044641 0.592805 -0.000683 -0.000162 11 H 0.000009 -0.000143 -0.000353 -0.000683 0.603478 -0.009090 12 H -0.000148 0.000011 -0.000148 -0.000162 -0.009090 0.597069 13 H -0.002175 -0.000236 0.000212 -0.000057 -0.000204 -0.003168 14 O -0.000622 -0.000081 -0.000014 0.000029 -0.000065 0.003168 15 H 0.003879 -0.000003 0.000001 -0.000004 0.000007 -0.000239 13 14 15 1 C 0.362144 0.205798 -0.017518 2 C -0.050112 -0.045729 0.007162 3 C 0.001073 0.000576 -0.000156 4 C 0.000879 0.000380 -0.000015 5 C 0.002650 0.002702 0.000020 6 C -0.061525 -0.041888 -0.002640 7 H -0.002175 -0.000622 0.003879 8 H -0.000236 -0.000081 -0.000003 9 H 0.000212 -0.000014 0.000001 10 H -0.000057 0.000029 -0.000004 11 H -0.000204 -0.000065 0.000007 12 H -0.003168 0.003168 -0.000239 13 H 0.676938 -0.045720 -0.005189 14 O -0.045720 8.321487 0.220809 15 H -0.005189 0.220809 0.410053 Mulliken charges: 1 1 C 0.052672 2 C -0.094989 3 C -0.104290 4 C -0.343180 5 C -0.103433 6 C -0.112096 7 H 0.114325 8 H 0.125461 9 H 0.157865 10 H 0.159814 11 H 0.126141 12 H 0.134216 13 H 0.124491 14 O -0.620830 15 H 0.383834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177163 2 C 0.039227 3 C 0.021851 4 C -0.025501 5 C 0.022028 6 C 0.002229 14 O -0.236996 Electronic spatial extent (au): = 712.2781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5860 Y= 1.0444 Z= -1.0953 Tot= 1.6230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8406 YY= -39.0061 ZZ= -44.2487 XY= -3.4663 XZ= 3.2828 YZ= 0.4109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1912 YY= 1.0257 ZZ= -4.2169 XY= -3.4663 XZ= 3.2828 YZ= 0.4109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6014 YYY= -0.2522 ZZZ= 1.6856 XYY= -4.2810 XXY= 10.3228 XXZ= -2.5384 XZZ= -1.8734 YZZ= 0.0503 YYZ= 1.2459 XYZ= -1.1126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.4586 YYYY= -298.1501 ZZZZ= -78.1312 XXXY= -30.4708 XXXZ= 1.9518 YYYX= -1.5190 YYYZ= 0.4024 ZZZX= -0.4188 ZZZY= 0.0861 XXYY= -129.6761 XXZZ= -102.0407 YYZZ= -71.9625 XXYZ= 3.0944 YYXZ= 1.1434 ZZXY= -0.4671 N-N= 2.877889875400D+02 E-N=-1.293362989950D+03 KE= 3.057211622148D+02 B after Tr= 0.058923 0.059849 -0.024457 Rot= 0.999916 -0.002810 0.005149 0.011531 Ang= -1.48 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,3,A10,4,D9,0 H,1,B12,2,A11,3,D10,0 O,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 Variables: B1=1.50356838 B2=1.33421234 B3=1.50360107 B4=1.50334447 B5=1.50871784 B6=1.0902904 B7=1.08905538 B8=1.10307552 B9=1.1024273 B10=1.08884065 B11=1.08770441 B12=1.10619427 B13=1.44127002 B14=0.97047082 A1=123.70828047 A2=123.5055871 A3=113.03613984 A4=112.45533344 A5=116.08040129 A6=119.93796465 A7=109.89880217 A8=109.62345118 A9=119.73530049 A10=120.85589002 A11=108.55856149 A12=106.97305128 A13=107.31455686 D1=0.87382243 D2=3.01041543 D3=-4.19839524 D4=-176.29714457 D5=-179.93504342 D6=119.90426126 D7=-125.99869623 D8=-179.44366458 D9=-178.87243653 D10=116.4602187 D11=-127.07134692 D12=-169.09123536 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H8O1\BESSELMAN\23-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H8O 2,5-cyclohexad ien-1-ol\\0,1\C,-0.0124567272,-0.0590110023,0.0315728671\C,0.003705132 7,0.0381828826,1.531909501\C,1.1184468532,0.0032265095,2.2642014658\C, 2.4958907069,-0.1188178335,1.6738034821\C,2.4931436388,-0.1249970432,0 .1704742167\C,1.3755910197,-0.0984471995,-0.5583404837\H,1.4336832752, -0.1056607745,-1.6470582709\H,3.463484915,-0.1518467658,-0.3232448563\ H,2.9897109754,-1.0297596746,2.0520918655\H,3.1289174081,0.7063445787, 2.039494792\H,1.0542370994,0.0699321267,3.3490984361\H,-0.9704761014,0 .1457924228,2.0036000769\H,-0.5517382186,-0.9811326386,-0.255712575\O, -0.7641390792,1.070303104,-0.455132955\H,-0.9275168277,0.9228211283,-1 .4003156825\\Version=EM64L-G09RevD.01\State=1-A\HF=-308.6233775\RMSD=4 .090e-09\RMSF=4.853e-05\Dipole=0.326697,-0.4917201,-0.2432805\Quadrupo le=0.2118979,-3.9650905,3.7531926,1.3589532,1.9710822,0.2302255\PG=C01 [X(C6H8O1)]\\@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 23 minutes 17.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:18:49 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" ---------------------------- C6H8O 2,5-cyclohexadien-1-ol ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0089421354,-0.0340013784,0.0212607828 C,0,0.0072197245,0.0631925064,1.5215974167 C,0,1.121961445,0.0282361334,2.2538893815 C,0,2.4994052987,-0.0938082096,1.6634913978 C,0,2.4966582306,-0.0999874193,0.1601621324 C,0,1.3791056115,-0.0734375757,-0.568652568 H,0,1.437197867,-0.0806511507,-1.6573703553 H,0,3.4669995068,-0.1268371419,-0.3335569406 H,0,2.9932255672,-1.0047500507,2.0417797811 H,0,3.1324319999,0.7313542025,2.0291827077 H,0,1.0577516912,0.0949417505,3.3387863518 H,0,-0.9669615096,0.1708020466,1.9932879926 H,0,-0.5482236268,-0.9561230148,-0.2660246593 O,0,-0.7606244874,1.0953127278,-0.4654450393 H,0,-0.9240022359,0.9478307521,-1.4106277668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5087 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.1062 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4413 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3342 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0877 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5036 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0888 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5033 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1031 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3345 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(14,15) 0.9705 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.4553 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 108.5586 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 106.9731 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 108.9767 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 111.609 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.1323 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.7083 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.4354 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 120.8559 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.5056 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 119.7353 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 116.7584 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.0361 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 110.0285 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 109.5743 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.8988 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 109.6235 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 104.318 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.2018 calculate D2E/DX2 analytically ! ! A20 A(4,5,8) 116.8602 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 119.938 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.8794 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 116.0804 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 120.0402 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 107.3146 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.1984 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 175.5604 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 116.4602 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) -63.781 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -127.0713 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 52.6874 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 3.7593 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -176.2971 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,5) -116.6584 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,7) 63.2851 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,5) 123.9887 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,7) -56.0678 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,15) -169.0912 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,15) 67.5111 calculate D2E/DX2 analytically ! ! D15 D(13,1,14,15) -52.3406 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.8738 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -179.4437 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) -178.8724 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,11) 0.8101 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 3.0104 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -120.2652 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 125.5935 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,5) -176.6808 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,9) 60.0436 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,10) -54.0978 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -3.443 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,8) 176.5047 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,6) 119.9043 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,8) -60.1481 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,6) -125.9987 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,8) 53.949 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 0.0111 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) -179.9303 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,1) -179.935 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,7) 0.1236 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008942 -0.034001 0.021261 2 6 0 0.007220 0.063193 1.521597 3 6 0 1.121961 0.028236 2.253889 4 6 0 2.499405 -0.093808 1.663491 5 6 0 2.496658 -0.099987 0.160162 6 6 0 1.379106 -0.073438 -0.568653 7 1 0 1.437198 -0.080651 -1.657370 8 1 0 3.467000 -0.126837 -0.333557 9 1 0 2.993226 -1.004750 2.041780 10 1 0 3.132432 0.731354 2.029183 11 1 0 1.057752 0.094942 3.338786 12 1 0 -0.966962 0.170802 1.993288 13 1 0 -0.548224 -0.956123 -0.266025 14 8 0 -0.760624 1.095313 -0.465445 15 1 0 -0.924002 0.947831 -1.410628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503568 0.000000 3 C 2.503487 1.334212 0.000000 4 C 2.998717 2.501154 1.503601 0.000000 5 C 2.510315 2.842083 2.507973 1.503344 0.000000 6 C 1.508718 2.503974 2.836054 2.497589 1.334466 7 H 2.216145 3.488748 3.925453 3.486629 2.103867 8 H 3.495237 3.930367 3.495444 2.219354 1.089055 9 H 3.746713 3.213615 2.147948 1.103076 2.146080 10 H 3.806015 3.235898 2.141696 1.102427 2.142096 11 H 3.487182 2.099238 1.088841 2.218244 3.494582 12 H 2.201962 1.087704 2.109938 3.492060 3.928147 13 H 1.106194 2.131458 3.179379 3.708728 3.191537 14 O 1.441270 2.367107 3.475279 4.071139 3.525623 15 H 1.962558 3.201203 4.296546 4.717514 3.907201 6 7 8 9 10 6 C 0.000000 7 H 1.090290 0.000000 8 H 2.101766 2.423780 0.000000 9 H 3.207348 4.118118 2.576319 0.000000 10 H 3.235829 4.138097 2.535935 1.741722 0.000000 11 H 3.924245 5.013621 4.397700 2.576355 2.534636 12 H 3.482416 4.378415 5.016254 4.131266 4.137697 13 H 2.141335 2.577633 4.100523 4.227315 4.654329 14 O 2.440302 2.762969 4.402709 4.978738 4.638052 15 H 2.656354 2.587262 4.647138 5.574618 5.322952 11 12 13 14 15 11 H 0.000000 12 H 2.432197 0.000000 13 H 4.083939 2.559257 0.000000 14 O 4.333522 2.634893 2.072021 0.000000 15 H 5.216484 3.491742 2.253079 0.970471 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056890 -0.013938 -0.401785 2 6 0 -0.234311 -1.256383 -0.200753 3 6 0 1.077797 -1.244653 0.040822 4 6 0 1.888615 0.015992 0.159831 5 6 0 1.056463 1.263211 0.050222 6 6 0 -0.254260 1.247511 -0.199896 7 1 0 -0.807835 2.184209 -0.269795 8 1 0 1.572441 2.212548 0.186486 9 1 0 2.684125 0.027069 -0.604248 10 1 0 2.431918 0.016523 1.119085 11 1 0 1.612065 -2.184932 0.167340 12 1 0 -0.782206 -2.194121 -0.260407 13 1 0 -1.461180 -0.022137 -1.431420 14 8 0 -2.165521 -0.090254 0.516024 15 1 0 -2.789648 0.612428 0.274120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7379886 2.5138844 1.7741469 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.7889875400 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 1.04D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/379197/Gau-5548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=28252283. 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. SCF Done: E(RB3LYP) = -308.623377473 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 121 NOA= 26 NOB= 26 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=28190479. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.15D-15 2.08D-09 XBig12= 9.58D+01 6.53D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.15D-15 2.08D-09 XBig12= 1.53D+01 7.63D-01. 45 vectors produced by pass 2 Test12= 5.15D-15 2.08D-09 XBig12= 1.49D-01 9.16D-02. 45 vectors produced by pass 3 Test12= 5.15D-15 2.08D-09 XBig12= 2.94D-04 3.07D-03. 45 vectors produced by pass 4 Test12= 5.15D-15 2.08D-09 XBig12= 3.01D-07 7.63D-05. 24 vectors produced by pass 5 Test12= 5.15D-15 2.08D-09 XBig12= 2.33D-10 2.14D-06. 3 vectors produced by pass 6 Test12= 5.15D-15 2.08D-09 XBig12= 2.23D-13 5.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 252 with 48 vectors. Isotropic polarizability for W= 0.000000 61.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13629 -10.23723 -10.19348 -10.18808 -10.18599 Alpha occ. eigenvalues -- -10.18166 -10.17879 -1.00768 -0.82833 -0.74234 Alpha occ. eigenvalues -- -0.73112 -0.62429 -0.58530 -0.50438 -0.49967 Alpha occ. eigenvalues -- -0.47716 -0.44229 -0.42578 -0.41199 -0.39431 Alpha occ. eigenvalues -- -0.35780 -0.35403 -0.31194 -0.26964 -0.25097 Alpha occ. eigenvalues -- -0.24131 Alpha virt. eigenvalues -- 0.01875 0.02244 0.09054 0.10517 0.13976 Alpha virt. eigenvalues -- 0.14238 0.15729 0.17596 0.18083 0.18523 Alpha virt. eigenvalues -- 0.22375 0.24465 0.25330 0.30242 0.32152 Alpha virt. eigenvalues -- 0.46963 0.49911 0.51539 0.52993 0.53503 Alpha virt. eigenvalues -- 0.58045 0.58770 0.61175 0.62811 0.63210 Alpha virt. eigenvalues -- 0.64676 0.66385 0.68194 0.69896 0.73259 Alpha virt. eigenvalues -- 0.75928 0.78916 0.82966 0.85132 0.85796 Alpha virt. eigenvalues -- 0.86343 0.87322 0.89112 0.89701 0.91049 Alpha virt. eigenvalues -- 0.93557 0.95071 1.01037 1.04483 1.08591 Alpha virt. eigenvalues -- 1.10562 1.11138 1.17260 1.22956 1.31514 Alpha virt. eigenvalues -- 1.37752 1.42620 1.45395 1.49362 1.51794 Alpha virt. eigenvalues -- 1.59428 1.64724 1.71377 1.74044 1.80264 Alpha virt. eigenvalues -- 1.83134 1.86697 1.87750 1.91836 1.96651 Alpha virt. eigenvalues -- 1.98965 1.99478 2.01842 2.09999 2.13050 Alpha virt. eigenvalues -- 2.16710 2.18689 2.28773 2.30828 2.35755 Alpha virt. eigenvalues -- 2.37416 2.44441 2.46201 2.52582 2.55142 Alpha virt. eigenvalues -- 2.62089 2.63880 2.66321 2.73397 2.73614 Alpha virt. eigenvalues -- 2.85184 3.00812 3.18298 3.72610 4.11140 Alpha virt. eigenvalues -- 4.15236 4.25191 4.33455 4.43333 4.69143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824505 0.383336 -0.018585 -0.046236 -0.011441 0.353568 2 C 0.383336 4.866411 0.689755 -0.025326 -0.013388 -0.040369 3 C -0.018585 0.689755 4.858746 0.365943 -0.042557 -0.011625 4 C -0.046236 -0.025326 0.365943 5.090396 0.371090 -0.031128 5 C -0.011441 -0.013388 -0.042557 0.371090 4.861041 0.671735 6 C 0.353568 -0.040369 -0.011625 -0.031128 0.671735 4.954784 7 H -0.052436 0.005074 -0.000115 0.006623 -0.038113 0.351726 8 H 0.005054 0.000165 0.003961 -0.052135 0.357585 -0.034078 9 H 0.000576 -0.001381 -0.031500 0.355093 -0.031941 -0.001111 10 H 0.001394 -0.001290 -0.030011 0.354342 -0.029794 -0.000989 11 H 0.005854 -0.036071 0.360043 -0.053094 0.004030 0.000142 12 H -0.048684 0.356754 -0.041257 0.006367 -0.000185 0.005496 13 H 0.362144 -0.050112 0.001073 0.000879 0.002650 -0.061525 14 O 0.205798 -0.045729 0.000576 0.000380 0.002702 -0.041888 15 H -0.017518 0.007162 -0.000156 -0.000015 0.000020 -0.002640 7 8 9 10 11 12 1 C -0.052436 0.005054 0.000576 0.001394 0.005854 -0.048684 2 C 0.005074 0.000165 -0.001381 -0.001290 -0.036071 0.356754 3 C -0.000115 0.003961 -0.031500 -0.030011 0.360043 -0.041257 4 C 0.006623 -0.052135 0.355093 0.354342 -0.053094 0.006367 5 C -0.038113 0.357585 -0.031941 -0.029794 0.004030 -0.000185 6 C 0.351726 -0.034078 -0.001111 -0.000989 0.000142 0.005496 7 H 0.621683 -0.009375 -0.000161 -0.000171 0.000009 -0.000148 8 H -0.009375 0.604788 -0.000392 -0.000581 -0.000143 0.000011 9 H -0.000161 -0.000392 0.597894 -0.044641 -0.000353 -0.000148 10 H -0.000171 -0.000581 -0.044641 0.592805 -0.000683 -0.000162 11 H 0.000009 -0.000143 -0.000353 -0.000683 0.603478 -0.009090 12 H -0.000148 0.000011 -0.000148 -0.000162 -0.009090 0.597069 13 H -0.002175 -0.000236 0.000212 -0.000057 -0.000204 -0.003168 14 O -0.000622 -0.000081 -0.000014 0.000029 -0.000065 0.003168 15 H 0.003879 -0.000003 0.000001 -0.000004 0.000007 -0.000239 13 14 15 1 C 0.362144 0.205798 -0.017518 2 C -0.050112 -0.045729 0.007162 3 C 0.001073 0.000576 -0.000156 4 C 0.000879 0.000380 -0.000015 5 C 0.002650 0.002702 0.000020 6 C -0.061525 -0.041888 -0.002640 7 H -0.002175 -0.000622 0.003879 8 H -0.000236 -0.000081 -0.000003 9 H 0.000212 -0.000014 0.000001 10 H -0.000057 0.000029 -0.000004 11 H -0.000204 -0.000065 0.000007 12 H -0.003168 0.003168 -0.000239 13 H 0.676938 -0.045720 -0.005189 14 O -0.045720 8.321487 0.220809 15 H -0.005189 0.220809 0.410053 Mulliken charges: 1 1 C 0.052672 2 C -0.094989 3 C -0.104290 4 C -0.343180 5 C -0.103433 6 C -0.112096 7 H 0.114325 8 H 0.125461 9 H 0.157865 10 H 0.159814 11 H 0.126141 12 H 0.134216 13 H 0.124491 14 O -0.620830 15 H 0.383834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177163 2 C 0.039227 3 C 0.021851 4 C -0.025501 5 C 0.022028 6 C 0.002229 14 O -0.236996 APT charges: 1 1 C 0.599445 2 C -0.060738 3 C 0.033160 4 C 0.092161 5 C 0.031819 6 C -0.080692 7 H -0.013839 8 H -0.007122 9 H -0.040422 10 H -0.037336 11 H -0.006052 12 H 0.008325 13 H -0.133320 14 O -0.610553 15 H 0.225162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.466126 2 C -0.052413 3 C 0.027108 4 C 0.014404 5 C 0.024697 6 C -0.094531 14 O -0.385391 Electronic spatial extent (au): = 712.2781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5860 Y= 1.0444 Z= -1.0953 Tot= 1.6230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8406 YY= -39.0061 ZZ= -44.2487 XY= -3.4663 XZ= 3.2828 YZ= 0.4109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1912 YY= 1.0257 ZZ= -4.2169 XY= -3.4663 XZ= 3.2828 YZ= 0.4109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6014 YYY= -0.2522 ZZZ= 1.6856 XYY= -4.2810 XXY= 10.3228 XXZ= -2.5384 XZZ= -1.8734 YZZ= 0.0503 YYZ= 1.2459 XYZ= -1.1126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.4586 YYYY= -298.1501 ZZZZ= -78.1312 XXXY= -30.4708 XXXZ= 1.9518 YYYX= -1.5190 YYYZ= 0.4024 ZZZX= -0.4188 ZZZY= 0.0861 XXYY= -129.6761 XXZZ= -102.0407 YYZZ= -71.9625 XXYZ= 3.0944 YYXZ= 1.1434 ZZXY= -0.4671 N-N= 2.877889875400D+02 E-N=-1.293362988865D+03 KE= 3.057211620267D+02 Exact polarizability: 85.650 -1.668 60.678 6.749 -0.256 37.449 Approx polarizability: 137.360 -1.384 78.672 12.584 -1.080 56.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.0233 -0.0014 -0.0012 -0.0007 0.5592 9.9118 Low frequencies --- 87.5238 241.3253 292.6747 Diagonal vibrational polarizability: 25.4963543 19.3948961 27.7899840 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 87.4970 241.3230 292.6746 Red. masses -- 2.9151 1.0945 3.4148 Frc consts -- 0.0131 0.0376 0.1723 IR Inten -- 0.7872 122.9866 1.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 -0.01 0.01 -0.12 -0.04 2 6 0.00 0.00 0.17 0.00 0.00 0.01 0.03 -0.10 0.07 3 6 0.03 0.00 0.03 -0.01 0.01 0.02 0.07 -0.01 -0.12 4 6 0.07 0.00 -0.20 0.00 0.01 -0.01 -0.01 0.04 -0.03 5 6 0.03 0.00 0.03 0.00 0.00 -0.01 -0.12 -0.01 0.21 6 6 0.00 0.00 0.17 -0.01 0.00 0.01 -0.05 -0.10 -0.11 7 1 -0.03 -0.01 0.34 0.00 0.00 -0.02 -0.13 -0.15 -0.08 8 1 0.02 -0.01 0.09 0.00 0.01 -0.03 -0.23 0.01 0.47 9 1 -0.15 0.00 -0.43 -0.02 0.00 -0.02 -0.11 0.24 -0.13 10 1 0.34 0.01 -0.36 0.02 0.02 -0.02 0.11 -0.09 -0.10 11 1 0.02 0.01 0.09 -0.01 0.01 0.05 0.16 0.02 -0.22 12 1 -0.03 0.01 0.33 0.00 0.00 0.02 0.10 -0.14 0.10 13 1 0.21 0.00 -0.03 0.03 0.02 -0.03 -0.01 -0.29 -0.03 14 8 -0.14 0.00 -0.17 -0.02 -0.05 -0.05 0.04 0.24 0.02 15 1 -0.11 -0.02 -0.30 0.48 0.62 0.61 0.20 0.35 -0.07 4 5 6 A A A Frequencies -- 304.1618 454.3849 487.0993 Red. masses -- 2.5137 3.2672 3.5779 Frc consts -- 0.1370 0.3974 0.5002 IR Inten -- 4.1100 3.6386 7.2493 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.13 0.00 0.07 0.00 -0.16 -0.01 0.02 2 6 -0.03 0.02 -0.09 -0.06 0.10 0.21 0.05 0.10 -0.12 3 6 -0.08 -0.01 0.19 -0.01 -0.01 -0.16 0.04 0.11 0.08 4 6 -0.04 -0.01 -0.09 0.00 -0.04 0.00 0.19 0.01 0.03 5 6 -0.04 0.01 0.11 0.01 -0.01 0.15 0.05 -0.10 0.09 6 6 -0.01 0.03 -0.05 0.06 0.11 -0.20 0.07 -0.10 -0.12 7 1 -0.03 0.03 0.05 0.19 0.16 -0.46 0.24 -0.02 -0.34 8 1 -0.05 -0.02 0.30 0.08 -0.04 0.16 -0.04 -0.04 -0.02 9 1 -0.33 -0.06 -0.41 0.00 0.16 0.01 -0.07 0.01 -0.26 10 1 0.34 0.02 -0.31 0.00 -0.24 0.00 0.50 0.00 -0.15 11 1 -0.14 0.00 0.45 -0.07 -0.04 -0.17 -0.04 0.05 -0.02 12 1 -0.09 0.04 0.01 -0.19 0.16 0.48 0.24 0.00 -0.31 13 1 -0.08 0.06 -0.09 0.01 -0.08 -0.01 -0.26 0.00 0.07 14 8 0.16 -0.05 0.03 0.01 -0.17 -0.02 -0.21 -0.01 0.07 15 1 -0.01 -0.18 0.07 -0.10 -0.21 0.16 -0.15 0.05 0.08 7 8 9 A A A Frequencies -- 562.3196 576.0425 729.1317 Red. masses -- 1.9566 6.2215 2.3563 Frc consts -- 0.3645 1.2163 0.7381 IR Inten -- 20.5038 1.1574 18.9543 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.13 0.02 0.16 0.04 0.02 0.00 0.01 2 6 0.00 -0.11 -0.03 0.25 0.17 0.00 -0.06 0.12 0.08 3 6 -0.02 -0.07 0.04 0.24 -0.25 0.07 -0.06 0.11 -0.01 4 6 -0.11 0.01 0.01 -0.02 -0.15 0.01 0.02 0.00 0.06 5 6 0.02 0.11 0.05 -0.24 -0.21 -0.04 -0.06 -0.11 0.00 6 6 0.04 0.08 -0.03 -0.24 0.21 -0.02 -0.06 -0.13 0.10 7 1 0.04 0.05 -0.46 -0.07 0.30 -0.10 0.04 -0.11 -0.36 8 1 0.17 0.08 -0.28 -0.04 -0.30 -0.15 -0.07 -0.03 -0.56 9 1 -0.34 0.00 -0.24 -0.10 0.08 -0.08 -0.17 0.02 -0.14 10 1 0.22 -0.01 -0.18 0.08 0.14 -0.05 0.23 -0.02 -0.06 11 1 0.14 -0.02 -0.27 0.12 -0.33 -0.05 -0.08 0.04 -0.45 12 1 0.02 -0.10 -0.43 0.10 0.27 -0.20 0.02 0.09 -0.25 13 1 0.15 0.01 0.11 0.05 -0.04 0.03 0.16 0.02 -0.05 14 8 -0.04 -0.01 -0.01 -0.02 0.04 0.00 0.14 0.01 -0.06 15 1 0.04 0.04 -0.09 0.01 0.08 0.03 0.06 -0.06 -0.05 10 11 12 A A A Frequencies -- 740.4515 879.4545 907.9237 Red. masses -- 1.2479 3.7920 2.4371 Frc consts -- 0.4031 1.7280 1.1837 IR Inten -- 0.2748 14.9113 3.9811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.13 0.01 -0.15 0.14 -0.01 0.18 2 6 0.02 -0.03 -0.08 -0.09 -0.12 0.05 -0.04 0.12 -0.08 3 6 0.03 -0.01 -0.06 0.00 -0.19 -0.01 -0.06 -0.08 0.00 4 6 0.00 0.01 -0.01 0.30 0.01 0.10 0.12 -0.01 -0.02 5 6 -0.02 0.00 0.06 -0.01 0.18 0.00 -0.06 0.09 -0.01 6 6 -0.01 -0.02 0.07 -0.09 0.09 0.06 -0.03 -0.10 -0.08 7 1 0.07 -0.01 -0.41 -0.14 0.06 -0.07 -0.29 -0.25 -0.02 8 1 0.06 0.03 -0.45 -0.15 0.31 -0.29 -0.33 0.20 0.23 9 1 0.02 0.20 0.01 0.14 0.02 -0.06 0.18 -0.02 0.05 10 1 -0.02 -0.13 0.01 0.43 0.01 0.02 0.00 0.00 0.05 11 1 -0.06 0.01 0.53 -0.11 -0.30 -0.27 -0.34 -0.21 0.16 12 1 -0.09 0.00 0.46 -0.15 -0.09 -0.06 -0.31 0.28 -0.01 13 1 -0.02 0.17 0.01 -0.11 0.02 -0.15 0.16 -0.03 0.17 14 8 -0.01 0.02 0.01 0.04 0.02 0.00 -0.01 -0.02 -0.01 15 1 0.01 0.02 -0.05 -0.14 -0.08 0.17 0.17 0.08 -0.20 13 14 15 A A A Frequencies -- 953.9087 976.7460 982.0097 Red. masses -- 4.3878 2.0144 1.6214 Frc consts -- 2.3524 1.1323 0.9213 IR Inten -- 3.0247 2.8787 22.2928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.18 0.01 0.13 0.02 0.00 0.02 0.06 2 6 0.08 0.21 0.05 -0.06 -0.09 0.00 -0.01 -0.03 -0.06 3 6 0.09 -0.20 0.00 0.00 -0.09 0.05 0.00 0.01 -0.06 4 6 -0.21 0.02 0.05 0.01 0.16 -0.04 -0.02 0.03 0.17 5 6 0.08 0.18 -0.01 -0.02 -0.12 -0.02 0.00 -0.05 -0.06 6 6 0.10 -0.25 0.04 0.05 -0.08 0.00 0.02 0.01 -0.07 7 1 -0.06 -0.34 0.10 0.28 0.03 -0.19 -0.04 0.02 0.55 8 1 0.00 0.24 -0.14 -0.17 -0.07 0.25 0.00 -0.05 -0.09 9 1 -0.35 0.04 -0.10 0.10 0.39 0.06 -0.38 0.10 -0.22 10 1 0.04 0.07 -0.10 -0.11 0.50 0.03 0.43 0.10 -0.10 11 1 0.08 -0.24 -0.23 0.16 -0.04 -0.17 0.02 0.02 -0.03 12 1 -0.12 0.33 0.12 -0.27 0.02 -0.02 -0.14 0.01 0.44 13 1 -0.10 0.08 -0.13 0.03 0.33 0.01 -0.02 0.03 0.06 14 8 -0.07 0.00 0.06 0.00 0.00 -0.01 0.01 0.00 -0.03 15 1 -0.15 -0.04 0.16 -0.13 -0.07 0.13 0.03 0.01 -0.02 16 17 18 A A A Frequencies -- 1001.2048 1018.3104 1056.6903 Red. masses -- 1.2814 1.4719 5.6377 Frc consts -- 0.7568 0.8993 3.7089 IR Inten -- 0.2013 0.5353 115.4594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.01 -0.02 0.41 -0.03 -0.29 2 6 -0.03 0.00 0.06 -0.02 0.00 0.08 -0.06 -0.03 0.01 3 6 0.00 -0.03 -0.04 0.02 0.00 -0.12 -0.07 0.08 -0.01 4 6 0.00 0.04 -0.03 -0.01 0.01 0.08 0.06 0.03 0.04 5 6 -0.01 -0.02 0.08 0.01 -0.01 -0.10 -0.04 -0.11 0.00 6 6 0.03 -0.02 -0.08 -0.01 0.00 0.05 -0.03 0.08 0.02 7 1 -0.04 -0.01 0.49 0.06 0.01 -0.27 -0.14 0.01 0.10 8 1 0.08 0.01 -0.51 -0.10 -0.02 0.44 0.09 -0.15 -0.26 9 1 0.07 0.20 0.04 -0.19 0.03 -0.12 0.00 0.13 -0.03 10 1 -0.08 0.04 0.02 0.22 0.01 -0.06 0.10 0.12 0.01 11 1 -0.08 -0.02 0.38 -0.13 0.01 0.59 -0.05 0.06 -0.25 12 1 0.04 0.00 -0.50 0.09 -0.03 -0.44 -0.34 0.14 0.02 13 1 0.01 -0.02 0.00 0.05 0.01 -0.02 0.34 -0.18 -0.23 14 8 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.21 -0.03 0.22 15 1 -0.02 -0.01 0.04 -0.02 -0.01 0.02 0.06 0.12 -0.12 19 20 21 A A A Frequencies -- 1079.4273 1187.8136 1223.5696 Red. masses -- 1.5793 1.0244 1.1003 Frc consts -- 1.0842 0.8516 0.9706 IR Inten -- 2.5930 1.0888 1.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.08 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.03 0.06 0.00 0.01 -0.01 0.00 -0.01 0.00 0.06 4 6 0.01 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 6 -0.05 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 -0.06 6 6 -0.02 -0.06 -0.06 0.00 0.00 0.02 0.00 0.00 0.00 7 1 -0.20 -0.16 0.06 0.40 0.24 0.07 -0.05 -0.02 0.05 8 1 -0.29 0.16 -0.05 -0.35 0.19 -0.08 0.00 -0.02 0.09 9 1 0.00 -0.37 -0.01 0.00 -0.22 0.00 0.00 0.70 0.00 10 1 0.01 -0.33 0.00 0.00 -0.23 0.00 0.01 -0.68 0.00 11 1 0.28 0.20 0.04 0.35 0.19 0.09 0.04 0.01 -0.07 12 1 0.09 -0.11 -0.01 -0.38 0.22 -0.09 -0.02 0.01 -0.06 13 1 0.09 0.51 -0.02 -0.03 -0.35 0.01 0.05 -0.06 -0.02 14 8 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.21 -0.08 0.24 0.07 0.03 -0.08 -0.07 -0.03 0.09 22 23 24 A A A Frequencies -- 1230.9563 1242.6040 1368.5059 Red. masses -- 1.0801 1.0784 1.2496 Frc consts -- 0.9643 0.9811 1.3788 IR Inten -- 11.9267 74.4799 15.3593 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.01 0.00 0.03 0.07 0.10 -0.01 2 6 0.03 0.00 0.02 0.03 -0.01 -0.04 -0.01 -0.02 0.00 3 6 -0.03 -0.01 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 4 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.01 0.03 -0.01 0.01 6 6 0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.03 7 1 0.40 0.23 0.11 0.10 0.05 0.01 -0.20 -0.14 -0.07 8 1 -0.43 0.22 -0.07 -0.11 0.06 -0.03 -0.19 0.11 -0.07 9 1 -0.03 0.06 -0.01 -0.01 -0.06 0.00 -0.01 0.15 0.00 10 1 -0.04 -0.07 0.00 -0.02 0.09 0.00 -0.01 0.17 0.00 11 1 -0.36 -0.21 -0.10 -0.21 -0.09 0.02 0.05 0.05 0.01 12 1 0.42 -0.23 0.09 0.11 -0.06 0.09 0.18 -0.13 0.05 13 1 -0.04 0.17 0.01 0.46 -0.43 -0.15 -0.63 -0.51 0.29 14 8 -0.01 -0.02 0.02 0.00 0.04 -0.02 0.00 0.00 -0.03 15 1 0.16 0.06 -0.20 -0.42 -0.16 0.51 -0.06 -0.02 0.07 25 26 27 A A A Frequencies -- 1384.6258 1409.7255 1436.6544 Red. masses -- 1.3509 1.8844 1.8271 Frc consts -- 1.5259 2.2064 2.2218 IR Inten -- 2.4495 0.8210 12.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.02 0.04 0.00 -0.01 0.18 0.00 2 6 0.05 -0.05 0.02 -0.04 0.07 -0.02 -0.01 -0.04 -0.01 3 6 0.02 0.01 0.00 -0.06 -0.12 -0.01 -0.02 0.00 0.00 4 6 -0.01 0.13 0.00 0.01 0.19 0.00 0.03 -0.02 0.01 5 6 -0.02 -0.01 0.00 0.05 -0.10 0.01 -0.05 0.10 -0.01 6 6 -0.04 -0.03 0.00 0.01 0.04 0.00 -0.08 -0.13 -0.02 7 1 0.12 0.06 0.02 -0.36 -0.18 -0.08 0.32 0.11 0.07 8 1 0.28 -0.18 0.04 -0.07 -0.03 -0.02 0.53 -0.23 0.09 9 1 -0.01 -0.37 -0.01 0.02 -0.36 0.00 0.05 0.01 0.02 10 1 -0.01 -0.40 0.00 0.02 -0.38 0.00 0.05 0.01 0.00 11 1 -0.44 -0.26 -0.08 0.26 0.06 0.05 0.06 0.05 0.02 12 1 -0.17 0.09 -0.05 0.47 -0.23 0.12 0.20 -0.16 0.07 13 1 -0.41 -0.02 0.19 0.19 -0.17 -0.08 0.23 -0.40 -0.10 14 8 0.00 0.01 -0.03 0.00 -0.02 0.02 0.00 -0.03 0.03 15 1 -0.12 -0.04 0.14 0.12 0.05 -0.14 0.24 0.09 -0.29 28 29 30 A A A Frequencies -- 1466.0212 1492.6716 1723.9359 Red. masses -- 1.6514 1.0878 6.6394 Frc consts -- 2.0912 1.4279 11.6258 IR Inten -- 4.0122 3.8220 2.4427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.11 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 2 6 0.07 -0.10 0.01 -0.01 0.00 0.00 0.33 -0.04 0.07 3 6 0.06 0.07 0.01 0.01 0.00 0.00 -0.33 -0.05 -0.06 4 6 -0.04 0.00 -0.01 -0.08 0.00 -0.01 0.00 0.02 0.00 5 6 0.06 -0.05 0.01 0.01 0.00 0.00 0.37 -0.05 0.07 6 6 0.04 0.02 0.01 -0.01 0.00 0.00 -0.36 -0.05 -0.08 7 1 -0.38 -0.22 -0.09 0.00 0.01 0.00 0.09 0.27 0.04 8 1 -0.25 0.13 -0.04 -0.03 0.01 -0.01 -0.10 0.27 0.00 9 1 -0.04 -0.01 0.00 0.47 0.00 0.52 -0.01 0.23 -0.01 10 1 -0.05 -0.02 -0.01 0.60 0.01 -0.37 -0.01 0.24 0.00 11 1 -0.43 -0.21 -0.07 -0.03 -0.01 0.00 0.08 0.24 0.00 12 1 -0.32 0.12 -0.07 0.00 -0.01 0.00 -0.07 0.24 -0.03 13 1 0.26 -0.22 -0.16 0.00 0.01 0.00 -0.01 0.28 0.01 14 8 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.25 0.09 -0.29 -0.01 0.00 0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1766.1835 2936.4696 2994.2417 Red. masses -- 6.6279 1.0810 1.0652 Frc consts -- 12.1814 5.4920 5.6267 IR Inten -- 4.8477 75.9911 37.8938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.03 0.03 0.00 0.07 0.00 0.00 0.00 2 6 0.36 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.36 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.00 0.01 0.00 0.00 0.00 0.07 0.00 -0.02 5 6 -0.33 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.32 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.28 -0.05 0.01 -0.02 0.00 0.00 0.01 0.00 8 1 0.15 -0.27 0.01 0.00 0.00 0.00 0.02 0.02 0.00 9 1 0.16 0.01 0.11 0.01 0.00 -0.01 -0.64 -0.01 0.65 10 1 0.18 0.01 -0.05 0.00 0.00 0.00 -0.17 0.00 -0.36 11 1 0.15 0.30 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 12 1 -0.13 0.30 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.09 -0.01 -0.01 -0.38 -0.01 -0.92 0.00 0.00 -0.01 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3008.5444 3145.9517 3164.9917 Red. masses -- 1.0936 1.0849 1.0857 Frc consts -- 5.8323 6.3263 6.4076 IR Inten -- 24.5456 16.5307 15.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 0.01 4 6 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 -0.06 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.44 0.75 -0.06 -0.01 0.02 0.00 8 1 -0.01 -0.01 0.00 -0.22 -0.42 -0.06 0.02 0.04 0.01 9 1 -0.29 0.00 0.26 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.45 0.00 0.80 0.00 0.00 -0.01 -0.01 0.00 -0.02 11 1 -0.01 0.01 0.00 0.00 0.01 0.00 -0.44 0.77 -0.10 12 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.22 -0.38 -0.02 13 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3173.1105 3191.9348 3733.0574 Red. masses -- 1.0959 1.0960 1.0663 Frc consts -- 6.5012 6.5791 8.7547 IR Inten -- 41.5164 23.6769 7.3588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.04 0.07 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.24 0.41 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 8 1 0.41 0.76 0.11 0.02 0.04 0.01 0.00 0.00 0.00 9 1 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.22 -0.38 0.05 0.00 0.00 0.00 12 1 0.04 0.07 0.00 -0.45 -0.77 -0.05 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.72 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 96.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 380.908728 717.909395 1017.244506 X 0.999673 -0.017297 0.018832 Y 0.017257 0.999848 0.002297 Z -0.018869 -0.001972 0.999820 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22739 0.12065 0.08515 Rotational constants (GHZ): 4.73799 2.51388 1.77415 Zero-point vibrational energy 332635.6 (Joules/Mol) 79.50182 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.89 347.21 421.09 437.62 653.76 (Kelvin) 700.83 809.05 828.80 1049.06 1065.34 1265.34 1306.30 1372.46 1405.32 1412.89 1440.51 1465.12 1520.34 1553.05 1709.00 1760.44 1771.07 1787.83 1968.97 1992.17 2028.28 2067.02 2109.27 2147.62 2480.36 2541.14 4224.92 4308.04 4328.62 4526.32 4553.71 4565.39 4592.48 5371.03 Zero-point correction= 0.126694 (Hartree/Particle) Thermal correction to Energy= 0.133145 Thermal correction to Enthalpy= 0.134089 Thermal correction to Gibbs Free Energy= 0.096418 Sum of electronic and zero-point Energies= -308.496683 Sum of electronic and thermal Energies= -308.490232 Sum of electronic and thermal Enthalpies= -308.489288 Sum of electronic and thermal Free Energies= -308.526959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.550 24.420 79.285 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.598 Rotational 0.889 2.981 27.122 Vibrational 81.772 18.459 12.565 Vibration 1 0.601 1.958 3.715 Vibration 2 0.658 1.777 1.793 Vibration 3 0.688 1.687 1.458 Vibration 4 0.695 1.666 1.394 Vibration 5 0.813 1.351 0.783 Vibration 6 0.843 1.279 0.691 Vibration 7 0.918 1.113 0.519 Vibration 8 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.447401D-44 -44.349303 -102.118044 Total V=0 0.843071D+14 13.925864 32.065488 Vib (Bot) 0.640384D-57 -57.193560 -131.693038 Vib (Bot) 1 0.235086D+01 0.371227 0.854782 Vib (Bot) 2 0.812034D+00 -0.090426 -0.208214 Vib (Bot) 3 0.652443D+00 -0.185458 -0.427032 Vib (Bot) 4 0.623777D+00 -0.204971 -0.471963 Vib (Bot) 5 0.376059D+00 -0.424744 -0.978009 Vib (Bot) 6 0.341255D+00 -0.466921 -1.075125 Vib (Bot) 7 0.275770D+00 -0.559452 -1.288186 Vib (Bot) 8 0.265581D+00 -0.575804 -1.325837 Vib (V=0) 0.120672D+02 1.081608 2.490494 Vib (V=0) 1 0.290345D+01 0.462914 1.065898 Vib (V=0) 2 0.145362D+01 0.162452 0.374060 Vib (V=0) 3 0.132200D+01 0.121231 0.279145 Vib (V=0) 4 0.129944D+01 0.113755 0.261930 Vib (V=0) 5 0.112564D+01 0.051398 0.118348 Vib (V=0) 6 0.110536D+01 0.043502 0.100167 Vib (V=0) 7 0.107101D+01 0.029792 0.068600 Vib (V=0) 8 0.106616D+01 0.027821 0.064060 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370043D+08 7.568252 17.426545 Rotational 0.188801D+06 5.276004 12.148449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153718 -0.000148105 0.000090864 2 6 -0.000016355 -0.000001278 -0.000032480 3 6 -0.000005834 0.000008077 -0.000001418 4 6 0.000068207 -0.000006860 0.000044534 5 6 -0.000010391 0.000013237 0.000003802 6 6 -0.000063249 0.000013073 -0.000016019 7 1 0.000019907 -0.000012493 -0.000003372 8 1 0.000002996 -0.000004660 -0.000008826 9 1 -0.000024368 -0.000022515 -0.000002736 10 1 -0.000022520 -0.000008319 -0.000018952 11 1 -0.000007065 0.000008305 0.000009095 12 1 0.000002118 -0.000000014 0.000015997 13 1 -0.000023641 0.000029271 -0.000004894 14 8 -0.000087053 0.000122624 -0.000104812 15 1 0.000013529 0.000009656 0.000029217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153718 RMS 0.000048535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162095 RMS 0.000021688 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00165 0.00209 0.00614 0.01296 0.01570 Eigenvalues --- 0.01791 0.01817 0.02066 0.04739 0.05256 Eigenvalues --- 0.05276 0.07230 0.07412 0.08316 0.10124 Eigenvalues --- 0.11218 0.11434 0.11874 0.12791 0.14108 Eigenvalues --- 0.16156 0.17855 0.19022 0.20678 0.25697 Eigenvalues --- 0.26951 0.29948 0.30203 0.31113 0.31521 Eigenvalues --- 0.33229 0.35147 0.35476 0.35601 0.35941 Eigenvalues --- 0.36496 0.50170 0.56402 0.63752 Angle between quadratic step and forces= 67.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039418 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84133 -0.00001 0.00000 -0.00012 -0.00012 2.84121 R2 2.85106 -0.00003 0.00000 -0.00024 -0.00024 2.85082 R3 2.09040 -0.00001 0.00000 -0.00008 -0.00008 2.09032 R4 2.72361 0.00016 0.00000 0.00074 0.00074 2.72435 R5 2.52130 0.00001 0.00000 0.00002 0.00002 2.52132 R6 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R7 2.84139 0.00001 0.00000 0.00007 0.00007 2.84147 R8 2.05761 0.00001 0.00000 0.00003 0.00003 2.05764 R9 2.84091 0.00002 0.00000 0.00008 0.00008 2.84099 R10 2.08451 0.00000 0.00000 -0.00001 -0.00001 2.08450 R11 2.08329 -0.00002 0.00000 -0.00009 -0.00009 2.08319 R12 2.52178 0.00001 0.00000 0.00003 0.00003 2.52181 R13 2.05802 0.00001 0.00000 0.00002 0.00002 2.05804 R14 2.06035 0.00000 0.00000 0.00000 0.00000 2.06035 R15 1.83392 -0.00003 0.00000 -0.00005 -0.00005 1.83387 A1 1.96272 0.00001 0.00000 0.00014 0.00014 1.96286 A2 1.89470 0.00000 0.00000 0.00017 0.00017 1.89487 A3 1.86703 0.00001 0.00000 -0.00003 -0.00003 1.86700 A4 1.90200 0.00001 0.00000 0.00037 0.00037 1.90237 A5 1.94794 -0.00002 0.00000 -0.00028 -0.00028 1.94766 A6 1.88726 -0.00001 0.00000 -0.00039 -0.00039 1.88688 A7 2.15912 0.00000 0.00000 -0.00003 -0.00003 2.15909 A8 2.01473 0.00002 0.00000 0.00019 0.00019 2.01491 A9 2.10933 -0.00002 0.00000 -0.00016 -0.00016 2.10918 A10 2.15558 0.00000 0.00000 0.00002 0.00002 2.15560 A11 2.08978 0.00000 0.00000 -0.00006 -0.00006 2.08972 A12 2.03782 0.00001 0.00000 0.00004 0.00004 2.03786 A13 1.97285 -0.00002 0.00000 -0.00012 -0.00012 1.97274 A14 1.92036 0.00000 0.00000 -0.00014 -0.00014 1.92022 A15 1.91243 0.00000 0.00000 0.00003 0.00003 1.91246 A16 1.91810 0.00001 0.00000 -0.00005 -0.00005 1.91805 A17 1.91329 0.00000 0.00000 -0.00003 -0.00003 1.91326 A18 1.82069 0.00001 0.00000 0.00034 0.00034 1.82103 A19 2.15028 0.00001 0.00000 0.00008 0.00008 2.15036 A20 2.03959 0.00000 0.00000 0.00003 0.00003 2.03962 A21 2.09331 -0.00001 0.00000 -0.00011 -0.00011 2.09321 A22 2.16210 -0.00001 0.00000 -0.00007 -0.00007 2.16204 A23 2.02599 0.00002 0.00000 0.00023 0.00023 2.02621 A24 2.09510 -0.00002 0.00000 -0.00016 -0.00016 2.09494 A25 1.87299 0.00000 0.00000 -0.00022 -0.00022 1.87277 D1 -0.07328 0.00000 0.00000 0.00054 0.00054 -0.07274 D2 3.06411 0.00000 0.00000 0.00048 0.00048 3.06459 D3 2.03261 0.00001 0.00000 0.00120 0.00120 2.03382 D4 -1.11319 0.00001 0.00000 0.00115 0.00115 -1.11204 D5 -2.21781 0.00000 0.00000 0.00082 0.00082 -2.21699 D6 0.91957 0.00000 0.00000 0.00077 0.00077 0.92034 D7 0.06561 0.00000 0.00000 -0.00060 -0.00060 0.06501 D8 -3.07697 0.00000 0.00000 -0.00047 -0.00047 -3.07743 D9 -2.03607 -0.00001 0.00000 -0.00116 -0.00116 -2.03723 D10 1.10453 -0.00001 0.00000 -0.00102 -0.00102 1.10351 D11 2.16401 0.00001 0.00000 -0.00074 -0.00074 2.16327 D12 -0.97857 0.00001 0.00000 -0.00061 -0.00061 -0.97918 D13 -2.95120 0.00000 0.00000 -0.00026 -0.00026 -2.95146 D14 1.17829 -0.00001 0.00000 -0.00024 -0.00024 1.17805 D15 -0.91352 0.00000 0.00000 -0.00027 -0.00027 -0.91379 D16 0.01525 0.00000 0.00000 -0.00037 -0.00037 0.01488 D17 -3.13188 0.00000 0.00000 -0.00020 -0.00020 -3.13208 D18 -3.12191 0.00000 0.00000 -0.00032 -0.00032 -3.12223 D19 0.01414 0.00000 0.00000 -0.00014 -0.00014 0.01399 D20 0.05254 0.00000 0.00000 0.00017 0.00017 0.05271 D21 -2.09902 0.00001 0.00000 0.00042 0.00042 -2.09861 D22 2.19202 -0.00001 0.00000 0.00007 0.00007 2.19209 D23 -3.08366 0.00001 0.00000 0.00000 0.00000 -3.08366 D24 1.04796 0.00001 0.00000 0.00025 0.00025 1.04821 D25 -0.94418 -0.00001 0.00000 -0.00009 -0.00009 -0.94428 D26 -0.06009 -0.00001 0.00000 -0.00023 -0.00023 -0.06033 D27 3.08059 0.00000 0.00000 -0.00003 -0.00003 3.08055 D28 2.09272 -0.00002 0.00000 -0.00053 -0.00053 2.09219 D29 -1.04978 -0.00001 0.00000 -0.00033 -0.00033 -1.05011 D30 -2.19909 0.00000 0.00000 -0.00017 -0.00017 -2.19926 D31 0.94159 0.00001 0.00000 0.00003 0.00003 0.94162 D32 0.00019 0.00000 0.00000 0.00050 0.00050 0.00069 D33 -3.14038 0.00001 0.00000 0.00036 0.00036 -3.14002 D34 -3.14046 0.00000 0.00000 0.00029 0.00029 -3.14017 D35 0.00216 0.00000 0.00000 0.00015 0.00015 0.00231 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.239823D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5087 -DE/DX = 0.0 ! ! R3 R(1,13) 1.1062 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4413 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.3342 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0877 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5036 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5033 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1031 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1024 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3345 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0891 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R15 R(14,15) 0.9705 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4553 -DE/DX = 0.0 ! ! A2 A(2,1,13) 108.5586 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.9731 -DE/DX = 0.0 ! ! A4 A(6,1,13) 108.9767 -DE/DX = 0.0 ! ! A5 A(6,1,14) 111.609 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.1323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7083 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.4354 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.8559 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.5056 -DE/DX = 0.0 ! ! A11 A(2,3,11) 119.7353 -DE/DX = 0.0 ! ! A12 A(4,3,11) 116.7584 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.0361 -DE/DX = 0.0 ! ! A14 A(3,4,9) 110.0285 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.5743 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.8988 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.6235 -DE/DX = 0.0 ! ! A18 A(9,4,10) 104.318 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.2018 -DE/DX = 0.0 ! ! A20 A(4,5,8) 116.8602 -DE/DX = 0.0 ! ! A21 A(6,5,8) 119.938 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.8794 -DE/DX = 0.0 ! ! A23 A(1,6,7) 116.0804 -DE/DX = 0.0 ! ! A24 A(5,6,7) 120.0402 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.3146 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.1984 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 175.5604 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 116.4602 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) -63.781 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -127.0713 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 52.6874 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.7593 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.2971 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) -116.6584 -DE/DX = 0.0 ! ! D10 D(13,1,6,7) 63.2851 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) 123.9887 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) -56.0678 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) -169.0912 -DE/DX = 0.0 ! ! D14 D(6,1,14,15) 67.5111 -DE/DX = 0.0 ! ! D15 D(13,1,14,15) -52.3406 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.8738 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.4437 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -178.8724 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 0.8101 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 3.0104 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -120.2652 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 125.5935 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) -176.6808 -DE/DX = 0.0 ! ! D24 D(11,3,4,9) 60.0436 -DE/DX = 0.0 ! ! D25 D(11,3,4,10) -54.0978 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -3.443 -DE/DX = 0.0 ! ! D27 D(3,4,5,8) 176.5047 -DE/DX = 0.0 ! ! D28 D(9,4,5,6) 119.9043 -DE/DX = 0.0 ! ! D29 D(9,4,5,8) -60.1481 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) -125.9987 -DE/DX = 0.0 ! ! D31 D(10,4,5,8) 53.949 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 0.0111 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -179.9303 -DE/DX = 0.0 ! ! D34 D(8,5,6,1) -179.935 -DE/DX = 0.0 ! ! 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2,-0.00006821,0.00000686,-0.00004453,0.00001039,-0.00001324,-0.0000038 0,0.00006325,-0.00001307,0.00001602,-0.00001991,0.00001249,0.00000337, -0.00000300,0.00000466,0.00000883,0.00002437,0.00002251,0.00000274,0.0 0002252,0.00000832,0.00001895,0.00000706,-0.00000830,-0.00000910,-0.00 000212,0.00000001,-0.00001600,0.00002364,-0.00002927,0.00000489,0.0000 8705,-0.00012262,0.00010481,-0.00001353,-0.00000966,-0.00002922\\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 6 minutes 32.1 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:20:13 2019.