Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324304/Gau-24191.inp" -scrdir="/scratch/webmo-13362/324304/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24192. 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 26-Jan-2019 ****************************************** -------------------------------------------- #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; ----------------- Isopropyl acetate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 D8 0 H 9 B11 4 A10 5 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 0. D3 60. D4 180. D5 -60. D6 180. D7 -180. D8 -60. D9 60. D10 -60. D11 180. D12 -180. D13 -60. D14 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,9) 1.54 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.09 estimate D2E/DX2 ! ! R12 R(5,7) 1.09 estimate D2E/DX2 ! ! R13 R(5,8) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.09 estimate D2E/DX2 ! ! R15 R(9,11) 1.09 estimate D2E/DX2 ! ! R16 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(9,4,13) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A22 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A23 A(4,9,10) 109.4712 estimate D2E/DX2 ! ! A24 A(4,9,11) 109.4712 estimate D2E/DX2 ! ! A25 A(4,9,12) 109.4712 estimate D2E/DX2 ! ! A26 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A27 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A28 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -120.0 estimate D2E/DX2 ! ! D11 D(2,3,4,13) 120.0 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 60.0 estimate D2E/DX2 ! ! D13 D(3,4,5,7) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,8) -60.0 estimate D2E/DX2 ! ! D15 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(9,4,5,7) -60.0 estimate D2E/DX2 ! ! D17 D(9,4,5,8) 60.0 estimate D2E/DX2 ! ! D18 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D19 D(13,4,5,7) 60.0 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,9,10) -60.0 estimate D2E/DX2 ! ! D22 D(3,4,9,11) 60.0 estimate D2E/DX2 ! ! D23 D(3,4,9,12) 180.0 estimate D2E/DX2 ! ! D24 D(5,4,9,10) -180.0 estimate D2E/DX2 ! ! D25 D(5,4,9,11) -60.0 estimate D2E/DX2 ! ! D26 D(5,4,9,12) 60.0 estimate D2E/DX2 ! ! D27 D(13,4,9,10) 60.0 estimate D2E/DX2 ! ! D28 D(13,4,9,11) 180.0 estimate D2E/DX2 ! ! D29 D(13,4,9,12) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 83 maximum allowed number of steps= 102. 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 1.540000 3 8 0 1.299038 0.000000 2.290000 4 6 0 1.299038 0.000000 3.790000 5 6 0 -0.152888 0.000000 4.303333 6 1 0 -0.666719 -0.889981 3.940000 7 1 0 -0.152888 0.000000 5.393333 8 1 0 -0.666719 0.889981 3.940000 9 6 0 2.025001 1.257405 4.303333 10 1 0 3.052663 1.257405 3.940000 11 1 0 1.511170 2.147386 3.940000 12 1 0 2.025001 1.257405 5.393333 13 1 0 1.812869 -0.889981 4.153333 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 C 4.006445 2.598076 1.500000 0.000000 5 C 4.306048 2.767560 2.482257 1.540000 0.000000 6 H 4.093920 2.645105 2.716389 2.163046 1.090000 7 H 5.395500 3.856365 3.426188 2.163046 1.090000 8 H 4.093920 2.645105 2.716389 2.163046 1.090000 9 C 4.919388 3.649343 2.482257 1.540000 2.514809 10 H 5.140371 4.081644 2.716389 2.163046 3.462461 11 H 4.734818 3.557373 2.716389 2.163046 2.740870 12 H 5.896587 4.530990 3.426188 2.163046 2.740870 13 H 4.618305 3.302737 2.127933 1.090000 2.163046 14 O 2.441460 1.275000 2.405852 2.894067 2.328976 15 H 1.090000 2.163046 3.528982 4.760642 4.747948 16 H 1.090000 2.163046 2.906681 4.319583 4.797328 17 H 1.090000 2.163046 2.906681 4.319583 4.797328 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 C 3.462461 2.740870 2.740870 0.000000 10 H 4.294772 3.737486 3.737486 1.090000 0.000000 11 H 3.737486 3.080996 2.514809 1.090000 1.779963 12 H 3.737486 2.514809 3.080995 1.090000 1.779963 13 H 2.488748 2.488748 3.059760 2.163046 2.488748 14 O 2.022337 3.353587 2.022337 3.986480 4.686879 15 H 4.409198 5.822752 4.409198 5.716432 6.062078 16 H 4.804232 5.863087 4.462328 4.918985 5.009925 17 H 4.462328 5.863087 4.804232 5.354688 5.438346 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 O 3.815461 4.659876 3.633892 0.000000 15 H 5.438346 6.636191 5.409340 2.541985 0.000000 16 H 4.592867 5.963040 5.025539 3.140998 1.779963 17 H 5.360873 6.327252 4.699764 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.632894 -0.647392 0.085517 2 6 0 1.239672 0.003563 0.003115 3 8 0 0.050727 -0.817721 -0.399257 4 6 0 -1.306307 -0.183674 -0.479518 5 6 0 -1.200213 1.305591 -0.102111 6 1 0 -0.522980 1.808074 -0.792738 7 1 0 -2.186324 1.766332 -0.160435 8 1 0 -0.816242 1.396456 0.913965 9 6 0 -2.263132 -0.893604 0.496230 10 1 0 -2.338225 -1.947694 0.229105 11 1 0 -1.879162 -0.802739 1.512306 12 1 0 -3.249244 -0.432863 0.437907 13 1 0 -1.690278 -0.274539 -1.495594 14 8 0 1.096796 1.240595 0.276908 15 1 0 3.365394 0.099536 0.391524 16 1 0 2.613068 -1.457036 0.815026 17 1 0 2.906331 -1.045419 -0.891677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8277502 1.7258536 1.3945506 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.6567242777 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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=32079007. 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) = -346.966273936 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0104 ********************************************************************** 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17634 -19.13562 -10.33460 -10.24532 -10.21188 Alpha occ. eigenvalues -- -10.17695 -10.15491 -1.04129 -0.97731 -0.78043 Alpha occ. eigenvalues -- -0.74523 -0.67963 -0.60781 -0.54175 -0.47708 Alpha occ. eigenvalues -- -0.46272 -0.45346 -0.43784 -0.42785 -0.40792 Alpha occ. eigenvalues -- -0.40251 -0.38407 -0.35933 -0.35850 -0.34553 Alpha occ. eigenvalues -- -0.31657 -0.27609 -0.24548 Alpha virt. eigenvalues -- -0.01728 0.07298 0.10218 0.11633 0.13975 Alpha virt. eigenvalues -- 0.15217 0.15489 0.16394 0.16692 0.17961 Alpha virt. eigenvalues -- 0.19830 0.21166 0.21337 0.22738 0.24947 Alpha virt. eigenvalues -- 0.27302 0.33808 0.51276 0.51619 0.52491 Alpha virt. eigenvalues -- 0.53105 0.54936 0.56286 0.58158 0.60577 Alpha virt. eigenvalues -- 0.60991 0.64092 0.66815 0.69994 0.73918 Alpha virt. eigenvalues -- 0.75647 0.79656 0.81999 0.85348 0.86764 Alpha virt. eigenvalues -- 0.89075 0.89327 0.90503 0.92408 0.92757 Alpha virt. eigenvalues -- 0.93392 0.95180 0.96712 0.99552 1.03007 Alpha virt. eigenvalues -- 1.05043 1.07977 1.13243 1.15900 1.30490 Alpha virt. eigenvalues -- 1.33792 1.38328 1.39144 1.43229 1.47764 Alpha virt. eigenvalues -- 1.51753 1.54555 1.63831 1.66408 1.71109 Alpha virt. eigenvalues -- 1.76944 1.79157 1.81659 1.84371 1.86979 Alpha virt. eigenvalues -- 1.90510 1.93288 1.94600 1.97065 2.01076 Alpha virt. eigenvalues -- 2.11049 2.13359 2.16507 2.17840 2.20287 Alpha virt. eigenvalues -- 2.25113 2.25832 2.31382 2.35564 2.39682 Alpha virt. eigenvalues -- 2.43332 2.45767 2.49964 2.53992 2.56733 Alpha virt. eigenvalues -- 2.66880 2.69567 2.87175 2.93639 2.98120 Alpha virt. eigenvalues -- 3.88327 4.02084 4.10699 4.22911 4.32148 Alpha virt. eigenvalues -- 4.39479 4.55807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216298 0.341667 -0.056513 0.001677 0.000075 -0.000216 2 C 0.341667 4.453393 0.220684 -0.012864 -0.007224 -0.000096 3 O -0.056513 0.220684 8.324909 0.199599 -0.036071 -0.000356 4 C 0.001677 -0.012864 0.199599 4.714810 0.378167 -0.026001 5 C 0.000075 -0.007224 -0.036071 0.378167 5.137100 0.383512 6 H -0.000216 -0.000096 -0.000356 -0.026001 0.383512 0.545197 7 H 0.000020 0.000768 0.002642 -0.024300 0.329375 -0.033285 8 H -0.000235 0.000570 -0.001393 -0.026645 0.386614 -0.026285 9 C -0.000103 -0.000066 -0.042541 0.371884 -0.057795 0.005431 10 H 0.000010 -0.000038 0.001052 -0.029289 0.005610 -0.000213 11 H -0.000057 0.000820 0.000432 -0.028999 -0.006560 0.000008 12 H 0.000002 -0.000019 0.002907 -0.024722 -0.002614 -0.000046 13 H -0.000135 0.000663 -0.034448 0.380489 -0.049851 -0.003134 14 O -0.062875 0.477784 -0.061420 -0.009054 -0.042451 -0.011118 15 H 0.364534 -0.021007 0.001826 -0.000065 0.000017 0.000018 16 H 0.354842 -0.022224 0.002418 -0.000035 0.000016 0.000007 17 H 0.355005 -0.022257 0.002391 0.000017 0.000011 -0.000003 7 8 9 10 11 12 1 C 0.000020 -0.000235 -0.000103 0.000010 -0.000057 0.000002 2 C 0.000768 0.000570 -0.000066 -0.000038 0.000820 -0.000019 3 O 0.002642 -0.001393 -0.042541 0.001052 0.000432 0.002907 4 C -0.024300 -0.026645 0.371884 -0.029289 -0.028999 -0.024722 5 C 0.329375 0.386614 -0.057795 0.005610 -0.006560 -0.002614 6 H -0.033285 -0.026285 0.005431 -0.000213 0.000008 -0.000046 7 H 0.644511 -0.034523 -0.005142 0.000024 -0.000246 0.003406 8 H -0.034523 0.543758 -0.007589 -0.000030 0.005887 -0.000101 9 C -0.005142 -0.007589 5.145518 0.366689 0.368392 0.355425 10 H 0.000024 -0.000030 0.366689 0.563108 -0.028683 -0.027417 11 H -0.000246 0.005887 0.368392 -0.028683 0.555890 -0.025903 12 H 0.003406 -0.000101 0.355425 -0.027417 -0.025903 0.567682 13 H -0.002783 0.005324 -0.059061 -0.003704 0.005653 0.001025 14 O 0.004835 -0.012107 0.000070 0.000013 -0.000181 0.000017 15 H -0.000001 0.000021 0.000002 0.000000 0.000001 0.000000 16 H -0.000001 -0.000003 0.000004 0.000000 0.000010 0.000000 17 H -0.000001 0.000008 0.000001 0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000135 -0.062875 0.364534 0.354842 0.355005 2 C 0.000663 0.477784 -0.021007 -0.022224 -0.022257 3 O -0.034448 -0.061420 0.001826 0.002418 0.002391 4 C 0.380489 -0.009054 -0.000065 -0.000035 0.000017 5 C -0.049851 -0.042451 0.000017 0.000016 0.000011 6 H -0.003134 -0.011118 0.000018 0.000007 -0.000003 7 H -0.002783 0.004835 -0.000001 -0.000001 -0.000001 8 H 0.005324 -0.012107 0.000021 -0.000003 0.000008 9 C -0.059061 0.000070 0.000002 0.000004 0.000001 10 H -0.003704 0.000013 0.000000 0.000000 0.000000 11 H 0.005653 -0.000181 0.000001 0.000010 0.000000 12 H 0.001025 0.000017 0.000000 0.000000 0.000000 13 H 0.616757 -0.000314 0.000002 0.000005 0.000004 14 O -0.000314 8.163053 0.003518 0.001169 0.001166 15 H 0.000002 0.003518 0.497987 -0.023517 -0.023526 16 H 0.000005 0.001169 -0.023517 0.520610 -0.022097 17 H 0.000004 0.001166 -0.023526 -0.022097 0.520059 Mulliken charges: 1 1 C -0.513995 2 C 0.589446 3 O -0.526117 4 C 0.135330 5 C -0.417932 6 H 0.166581 7 H 0.114700 8 H 0.166730 9 C -0.441118 10 H 0.152868 11 H 0.153536 12 H 0.150358 13 H 0.143509 14 O -0.452105 15 H 0.200191 16 H 0.188797 17 H 0.189222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064214 2 C 0.589446 3 O -0.526117 4 C 0.278839 5 C 0.030079 9 C 0.015643 14 O -0.452105 Electronic spatial extent (au): = 911.6580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3342 Y= -1.4455 Z= -0.2023 Tot= 1.4974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9746 YY= -47.1904 ZZ= -42.2019 XY= -2.8618 XZ= 0.2866 YZ= -1.3458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8144 YY= -5.4014 ZZ= -0.4129 XY= -2.8618 XZ= 0.2866 YZ= -1.3458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6135 YYY= -3.1487 ZZZ= -0.7526 XYY= 0.1620 XXY= -6.4002 XXZ= -2.0579 XZZ= 2.6049 YZZ= 0.0272 YYZ= -0.5123 XYZ= -1.6225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -771.9201 YYYY= -282.0940 ZZZZ= -93.8831 XXXY= -4.6617 XXXZ= 5.8193 YYYX= 1.7909 YYYZ= -0.1843 ZZZX= 1.7579 ZZZY= 2.5387 XXYY= -186.1200 XXZZ= -151.1637 YYZZ= -61.7815 XXYZ= 2.0524 YYXZ= 1.0951 ZZXY= -0.6253 N-N= 3.166567242777D+02 E-N=-1.442445598649D+03 KE= 3.433951695374D+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 0.016976494 0.000079310 0.021895442 2 6 -0.047813862 -0.000523751 0.078553414 3 8 -0.041353883 -0.002143350 -0.034475623 4 6 -0.030631591 0.019711341 -0.004541686 5 6 0.013210510 -0.005699314 0.018389022 6 1 -0.001752892 0.003123881 0.010505175 7 1 0.004211359 -0.000402220 0.007262001 8 1 -0.000224578 -0.002825457 0.010069324 9 6 0.000600622 -0.012707017 -0.015669748 10 1 0.004105135 0.003765469 0.000407952 11 1 -0.000242091 0.003491296 0.000167891 12 1 0.000500152 -0.000227896 0.002860482 13 1 0.003906459 -0.005646713 -0.009303578 14 8 0.071426249 -0.000028023 -0.086582006 15 1 -0.000846437 0.000022540 0.005941930 16 1 0.003961308 0.000848884 -0.002762376 17 1 0.003967046 -0.000838981 -0.002717616 ------------------------------------------------------------------- Cartesian Forces: Max 0.086582006 RMS 0.023262754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.185000935 RMS 0.032326173 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00270 0.00369 Eigenvalues --- 0.00369 0.04513 0.04830 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.06707 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.19564 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-1.76769373D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.22793097 RMS(Int)= 0.01441262 Iteration 2 RMS(Cart)= 0.04629647 RMS(Int)= 0.00063236 Iteration 3 RMS(Cart)= 0.00126873 RMS(Int)= 0.00029571 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00029571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02236 0.00000 -0.02390 -0.02390 2.88627 R2 2.05980 -0.00118 0.00000 -0.00111 -0.00111 2.05869 R3 2.05980 0.00348 0.00000 0.00328 0.00328 2.06308 R4 2.05980 0.00346 0.00000 0.00326 0.00326 2.06306 R5 2.83459 -0.04845 0.00000 -0.04780 -0.04780 2.78679 R6 2.40940 -0.10515 0.00000 -0.05625 -0.05625 2.35315 R7 2.83459 0.02015 0.00000 0.01988 0.01988 2.85447 R8 2.91018 0.00085 0.00000 0.00090 0.00090 2.91108 R9 2.91018 -0.00637 0.00000 -0.00681 -0.00681 2.90336 R10 2.05980 0.00335 0.00000 0.00315 0.00315 2.06295 R11 2.05980 -0.00523 0.00000 -0.00492 -0.00492 2.05488 R12 2.05980 0.00726 0.00000 0.00683 0.00683 2.06663 R13 2.05980 -0.00556 0.00000 -0.00523 -0.00523 2.05457 R14 2.05980 0.00373 0.00000 0.00351 0.00351 2.06332 R15 2.05980 0.00291 0.00000 0.00274 0.00274 2.06254 R16 2.05980 0.00286 0.00000 0.00269 0.00269 2.06249 A1 1.91063 -0.00904 0.00000 -0.01319 -0.01317 1.89746 A2 1.91063 0.00325 0.00000 0.00473 0.00473 1.91537 A3 1.91063 0.00319 0.00000 0.00464 0.00464 1.91527 A4 1.91063 0.00306 0.00000 0.00456 0.00457 1.91521 A5 1.91063 0.00310 0.00000 0.00462 0.00463 1.91526 A6 1.91063 -0.00356 0.00000 -0.00537 -0.00537 1.90526 A7 2.09440 -0.07021 0.00000 -0.08125 -0.08125 2.01314 A8 2.09440 -0.01220 0.00000 -0.01412 -0.01412 2.08027 A9 2.09440 0.08241 0.00000 0.09537 0.09537 2.18977 A10 2.09440 0.18500 0.00000 0.21410 0.21410 2.30849 A11 1.91063 0.07854 0.00000 0.12192 0.12225 2.03289 A12 1.91063 -0.03767 0.00000 -0.05221 -0.05235 1.85828 A13 1.91063 -0.02093 0.00000 -0.03656 -0.03741 1.87323 A14 1.91063 -0.02247 0.00000 -0.02390 -0.02320 1.88743 A15 1.91063 -0.01443 0.00000 -0.02117 -0.02115 1.88948 A16 1.91063 0.01696 0.00000 0.01191 0.01071 1.92135 A17 1.91063 0.01173 0.00000 0.01817 0.01806 1.92869 A18 1.91063 -0.01162 0.00000 -0.01888 -0.01880 1.89183 A19 1.91063 0.00900 0.00000 0.01408 0.01395 1.92459 A20 1.91063 -0.00344 0.00000 -0.00679 -0.00670 1.90394 A21 1.91063 -0.00323 0.00000 -0.00106 -0.00136 1.90928 A22 1.91063 -0.00244 0.00000 -0.00552 -0.00546 1.90518 A23 1.91063 0.00582 0.00000 0.00870 0.00869 1.91933 A24 1.91063 0.00193 0.00000 0.00284 0.00283 1.91347 A25 1.91063 -0.00145 0.00000 -0.00230 -0.00230 1.90834 A26 1.91063 -0.00319 0.00000 -0.00433 -0.00435 1.90628 A27 1.91063 -0.00221 0.00000 -0.00325 -0.00325 1.90738 A28 1.91063 -0.00090 0.00000 -0.00166 -0.00166 1.90897 D1 3.14159 0.00003 0.00000 0.00008 0.00008 -3.14151 D2 0.00000 -0.00002 0.00000 -0.00005 -0.00005 -0.00005 D3 -1.04720 0.00024 0.00000 0.00049 0.00048 -1.04671 D4 2.09440 0.00019 0.00000 0.00036 0.00035 2.09475 D5 1.04720 -0.00018 0.00000 -0.00034 -0.00033 1.04686 D6 -2.09440 -0.00023 0.00000 -0.00048 -0.00047 -2.09486 D7 3.14159 -0.00017 0.00000 -0.00046 -0.00046 3.14113 D8 0.00000 -0.00012 0.00000 -0.00032 -0.00032 -0.00032 D9 0.00000 -0.00707 0.00000 -0.00532 -0.00571 -0.00571 D10 -2.09440 -0.00458 0.00000 -0.01875 -0.01730 -2.11169 D11 2.09440 0.01054 0.00000 0.02103 0.01997 2.11436 D12 1.04720 0.01263 0.00000 0.01563 0.01581 1.06301 D13 3.14159 0.00849 0.00000 0.00688 0.00695 -3.13464 D14 -1.04720 0.00389 0.00000 -0.00281 -0.00283 -1.05003 D15 3.14159 0.00083 0.00000 0.01172 0.01181 -3.12978 D16 -1.04720 -0.00331 0.00000 0.00297 0.00294 -1.04425 D17 1.04720 -0.00790 0.00000 -0.00673 -0.00683 1.04036 D18 -1.04720 -0.00099 0.00000 -0.00129 -0.00125 -1.04845 D19 1.04720 -0.00514 0.00000 -0.01005 -0.01012 1.03708 D20 3.14159 -0.00973 0.00000 -0.01974 -0.01990 3.12170 D21 -1.04720 0.03253 0.00000 0.05749 0.05741 -0.98978 D22 1.04720 0.03336 0.00000 0.05925 0.05919 1.10639 D23 3.14159 0.03256 0.00000 0.05755 0.05748 -3.08411 D24 -3.14159 -0.02684 0.00000 -0.04523 -0.04523 3.09636 D25 -1.04720 -0.02600 0.00000 -0.04347 -0.04345 -1.09065 D26 1.04720 -0.02681 0.00000 -0.04517 -0.04516 1.00204 D27 1.04720 -0.00579 0.00000 -0.01197 -0.01191 1.03529 D28 3.14159 -0.00495 0.00000 -0.01020 -0.01013 3.13146 D29 -1.04720 -0.00576 0.00000 -0.01190 -0.01184 -1.05903 Item Value Threshold Converged? Maximum Force 0.185001 0.000450 NO RMS Force 0.032326 0.000300 NO Maximum Displacement 0.857731 0.001800 NO RMS Displacement 0.265277 0.001200 NO Predicted change in Energy=-7.528356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150673 0.030223 -0.083463 2 6 0 -0.152139 0.013485 1.413476 3 8 0 1.029008 0.000236 2.296350 4 6 0 1.173445 -0.017173 3.799847 5 6 0 -0.133434 -0.014925 4.615407 6 1 0 -0.726259 -0.897534 4.387387 7 1 0 0.123186 -0.021326 5.678469 8 1 0 -0.714146 0.877140 4.393892 9 6 0 1.973736 1.239474 4.175184 10 1 0 2.929328 1.244566 3.647003 11 1 0 1.406778 2.130851 3.900842 12 1 0 2.156581 1.243558 5.251176 13 1 0 1.738578 -0.913680 4.061838 14 8 0 -1.338053 0.012136 1.793229 15 1 0 -0.791337 0.039040 -0.630598 16 1 0 0.729998 0.921405 -0.332578 17 1 0 0.725442 -0.857859 -0.353295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527351 0.000000 3 O 2.536904 1.474704 0.000000 4 C 4.016019 2.729996 1.510519 0.000000 5 C 4.707668 3.202112 2.594133 1.540479 0.000000 6 H 4.649542 3.162866 2.873916 2.174653 1.087398 7 H 5.762228 4.274013 3.501387 2.152274 1.093616 8 H 4.638091 3.153511 2.864826 2.171562 1.087233 9 C 4.787685 3.694514 2.440951 1.536394 2.491481 10 H 4.807487 3.999956 2.642695 2.167596 3.450309 11 H 4.676016 3.619455 2.693812 2.163019 2.736276 12 H 5.827025 4.644482 3.398274 2.159249 2.689266 13 H 4.538272 3.383529 2.110848 1.091669 2.149100 14 O 2.395538 1.245233 2.419969 3.214809 3.068636 15 H 1.089411 2.141837 3.447055 4.846893 5.287373 16 H 1.091733 2.156661 2.801646 4.260811 5.109284 17 H 1.091723 2.156587 2.801624 4.260991 5.112358 6 7 8 9 10 6 H 0.000000 7 H 1.776567 0.000000 8 H 1.774727 1.777218 0.000000 9 C 3.449900 2.697039 2.720998 0.000000 10 H 4.301172 3.688329 3.737345 1.091860 0.000000 11 H 3.735999 3.072366 2.512609 1.091448 1.779915 12 H 3.693396 2.432532 3.018323 1.091424 1.780592 13 H 2.486296 2.453423 3.055021 2.168921 2.499600 14 O 2.816283 4.151076 2.810861 4.260049 4.813097 15 H 5.105054 6.375290 5.094494 5.672937 5.796078 16 H 5.263772 6.114708 4.942371 4.687001 4.558350 17 H 4.958132 6.119206 5.255322 5.144334 5.027891 11 12 13 14 15 11 H 0.000000 12 H 1.781262 0.000000 13 H 3.066787 2.498585 0.000000 14 O 4.057719 5.068162 3.933113 0.000000 15 H 5.453562 6.688524 5.415450 2.484866 0.000000 16 H 4.454508 5.772108 4.867819 3.102041 1.783773 17 H 5.243500 6.154202 4.530227 3.102010 1.783801 16 17 16 H 0.000000 17 H 1.779391 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.616679 -0.717441 -0.014739 2 6 0 1.333800 0.110803 0.017400 3 8 0 0.106404 -0.611355 -0.365664 4 6 0 -1.337470 -0.179006 -0.465517 5 6 0 -1.642189 1.286685 -0.102241 6 1 0 -1.107833 1.962561 -0.765634 7 1 0 -2.717418 1.453174 -0.212508 8 1 0 -1.353677 1.487569 0.926584 9 6 0 -2.130178 -1.083555 0.490471 10 1 0 -1.971552 -2.131816 0.229428 11 1 0 -1.797287 -0.914296 1.516041 12 1 0 -3.193239 -0.849305 0.411510 13 1 0 -1.657579 -0.349862 -1.495118 14 8 0 1.392324 1.308362 0.353603 15 1 0 3.450026 -0.082928 0.284832 16 1 0 2.528925 -1.560137 0.673771 17 1 0 2.785957 -1.095932 -1.024664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6104665 1.5916611 1.2893010 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.8826194769 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 4.47D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 -0.020926 -0.009034 -0.021242 Ang= -3.57 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=32079007. 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) = -346.993914969 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0107 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 0.012997680 -0.000032014 0.016511018 2 6 -0.032904997 -0.001419269 0.054163238 3 8 -0.028272408 -0.002928734 -0.030143834 4 6 -0.023005056 0.018945640 -0.005170166 5 6 0.005787917 -0.006183288 -0.012505779 6 1 -0.004889032 -0.001407357 0.000529640 7 1 0.000454923 -0.000462085 0.001120153 8 1 -0.003795187 0.001767860 0.000034386 9 6 0.001441708 -0.010536426 -0.011381839 10 1 0.002266108 0.002774345 0.000044722 11 1 -0.000164341 0.002240731 0.000276432 12 1 0.001359177 0.000713098 0.002146007 13 1 0.002133934 -0.003405546 -0.009058533 14 8 0.061127829 -0.000082567 -0.006247066 15 1 -0.001176195 -0.000005543 0.003226833 16 1 0.003326311 0.000010301 -0.001809189 17 1 0.003311627 0.000010853 -0.001736021 ------------------------------------------------------------------- Cartesian Forces: Max 0.061127829 RMS 0.015046624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075790308 RMS 0.014132656 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.76D-02 DEPred=-7.53D-02 R= 3.67D-01 Trust test= 3.67D-01 RLast= 3.29D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00273 0.00369 Eigenvalues --- 0.00369 0.04470 0.04723 0.05575 0.05660 Eigenvalues --- 0.05714 0.05790 0.06840 0.07209 0.07304 Eigenvalues --- 0.15940 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17381 Eigenvalues --- 0.20129 0.23692 0.25000 0.28255 0.28516 Eigenvalues --- 0.28519 0.29600 0.32179 0.34784 0.34802 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.69579 1.01397 RFO step: Lambda=-3.41543446D-02 EMin= 2.36823288D-03 Quartic linear search produced a step of -0.07461. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.10912441 RMS(Int)= 0.00147826 Iteration 2 RMS(Cart)= 0.00215739 RMS(Int)= 0.00026722 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00026721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88627 -0.01221 0.00178 -0.04355 -0.04176 2.84451 R2 2.05869 -0.00061 0.00008 -0.00188 -0.00180 2.05689 R3 2.06308 0.00219 -0.00024 0.00643 0.00619 2.06926 R4 2.06306 0.00217 -0.00024 0.00638 0.00614 2.06920 R5 2.78679 -0.07579 0.00357 -0.20196 -0.19840 2.58839 R6 2.35315 -0.06012 0.00420 -0.09529 -0.09110 2.26205 R7 2.85447 -0.03562 -0.00148 -0.07447 -0.07596 2.77851 R8 2.91108 -0.00366 -0.00007 -0.00927 -0.00934 2.90175 R9 2.90336 -0.00355 0.00051 -0.01261 -0.01210 2.89126 R10 2.06295 0.00173 -0.00024 0.00536 0.00512 2.06808 R11 2.05488 0.00370 0.00037 0.00576 0.00613 2.06101 R12 2.06663 0.00120 -0.00051 0.00599 0.00548 2.07211 R13 2.05457 0.00347 0.00039 0.00511 0.00550 2.06008 R14 2.06332 0.00197 -0.00026 0.00608 0.00582 2.06913 R15 2.06254 0.00185 -0.00020 0.00542 0.00522 2.06776 R16 2.06249 0.00235 -0.00020 0.00650 0.00630 2.06879 A1 1.89746 -0.00532 0.00098 -0.02749 -0.02643 1.87103 A2 1.91537 0.00280 -0.00035 0.01362 0.01328 1.92865 A3 1.91527 0.00267 -0.00035 0.01301 0.01268 1.92795 A4 1.91521 0.00161 -0.00034 0.00974 0.00948 1.92469 A5 1.91526 0.00166 -0.00035 0.00995 0.00968 1.92495 A6 1.90526 -0.00339 0.00040 -0.01863 -0.01827 1.88698 A7 2.01314 -0.02600 0.00606 -0.11441 -0.10835 1.90480 A8 2.08027 0.02794 0.00105 0.07661 0.07766 2.15793 A9 2.18977 -0.00193 -0.00712 0.03780 0.03068 2.22045 A10 2.30849 -0.04114 -0.01597 -0.02456 -0.04053 2.26796 A11 2.03289 -0.00617 -0.00912 0.01788 0.00918 2.04207 A12 1.85828 -0.00380 0.00391 -0.03536 -0.03185 1.82643 A13 1.87323 -0.00153 0.00279 -0.05403 -0.05117 1.82205 A14 1.88743 0.01360 0.00173 0.04912 0.05027 1.93770 A15 1.88948 0.00038 0.00158 0.00857 0.00923 1.89872 A16 1.92135 -0.00273 -0.00080 0.01356 0.01133 1.93268 A17 1.92869 0.00437 -0.00135 0.02572 0.02430 1.95300 A18 1.89183 -0.00135 0.00140 -0.01210 -0.01064 1.88119 A19 1.92459 0.00235 -0.00104 0.01496 0.01384 1.93843 A20 1.90394 -0.00136 0.00050 -0.00705 -0.00649 1.89744 A21 1.90928 -0.00350 0.00010 -0.01821 -0.01829 1.89099 A22 1.90518 -0.00057 0.00041 -0.00372 -0.00328 1.90190 A23 1.91933 0.00393 -0.00065 0.02115 0.02044 1.93977 A24 1.91347 0.00092 -0.00021 0.00483 0.00458 1.91804 A25 1.90834 0.00062 0.00017 0.00146 0.00161 1.90995 A26 1.90628 -0.00222 0.00032 -0.01077 -0.01053 1.89575 A27 1.90738 -0.00214 0.00024 -0.01002 -0.00982 1.89756 A28 1.90897 -0.00114 0.00012 -0.00684 -0.00671 1.90226 D1 -3.14151 0.00007 -0.00001 0.00156 0.00156 -3.13995 D2 -0.00005 -0.00006 0.00000 -0.00121 -0.00121 -0.00126 D3 -1.04671 0.00046 -0.00004 0.00481 0.00473 -1.04198 D4 2.09475 0.00034 -0.00003 0.00205 0.00196 2.09671 D5 1.04686 -0.00032 0.00002 -0.00159 -0.00151 1.04536 D6 -2.09486 -0.00044 0.00003 -0.00435 -0.00428 -2.09914 D7 3.14113 -0.00027 0.00003 -0.00597 -0.00591 3.13522 D8 -0.00032 -0.00014 0.00002 -0.00302 -0.00302 -0.00334 D9 -0.00571 0.00468 0.00043 0.01164 0.01196 0.00625 D10 -2.11169 -0.00601 0.00129 -0.03633 -0.03440 -2.14609 D11 2.11436 -0.00015 -0.00149 -0.00708 -0.00910 2.10526 D12 1.06301 -0.00259 -0.00118 -0.02030 -0.02162 1.04139 D13 -3.13464 -0.00249 -0.00052 -0.02111 -0.02184 3.12670 D14 -1.05003 -0.00263 0.00021 -0.02422 -0.02427 -1.07430 D15 -3.12978 -0.00127 -0.00088 -0.01699 -0.01777 3.13563 D16 -1.04425 -0.00117 -0.00022 -0.01780 -0.01800 -1.06225 D17 1.04036 -0.00130 0.00051 -0.02091 -0.02043 1.01994 D18 -1.04845 0.00333 0.00009 0.03158 0.03190 -1.01655 D19 1.03708 0.00343 0.00075 0.03076 0.03168 1.06876 D20 3.12170 0.00329 0.00148 0.02765 0.02925 -3.13224 D21 -0.98978 0.00144 -0.00428 0.04055 0.03613 -0.95366 D22 1.10639 0.00172 -0.00442 0.04348 0.03895 1.14534 D23 -3.08411 0.00126 -0.00429 0.03894 0.03451 -3.04960 D24 3.09636 0.00309 0.00337 0.01117 0.01490 3.11126 D25 -1.09065 0.00336 0.00324 0.01409 0.01772 -1.07293 D26 1.00204 0.00291 0.00337 0.00956 0.01328 1.01532 D27 1.03529 -0.00384 0.00089 -0.03580 -0.03515 1.00014 D28 3.13146 -0.00356 0.00076 -0.03287 -0.03233 3.09913 D29 -1.05903 -0.00402 0.00088 -0.03741 -0.03677 -1.09580 Item Value Threshold Converged? Maximum Force 0.075790 0.000450 NO RMS Force 0.014133 0.000300 NO Maximum Displacement 0.322841 0.001800 NO RMS Displacement 0.109433 0.001200 NO Predicted change in Energy=-2.032943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216659 0.050084 0.059084 2 6 0 -0.169021 0.019493 1.513764 3 8 0 0.966730 0.011403 2.279354 4 6 0 1.119406 -0.008928 3.741589 5 6 0 -0.168905 -0.032420 4.576801 6 1 0 -0.780688 -0.907988 4.356346 7 1 0 0.118247 -0.061154 5.634660 8 1 0 -0.769002 0.859668 4.396582 9 6 0 1.957609 1.230708 4.060323 10 1 0 2.891261 1.233863 3.488331 11 1 0 1.393542 2.135208 3.813336 12 1 0 2.199546 1.242130 5.127952 13 1 0 1.686899 -0.922690 3.943222 14 8 0 -1.302220 0.008110 1.899258 15 1 0 -0.705910 0.057502 -0.518459 16 1 0 0.809794 0.943656 -0.161738 17 1 0 0.817437 -0.829027 -0.196241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505250 0.000000 3 O 2.343865 1.369718 0.000000 4 C 3.792002 2.573725 1.470324 0.000000 5 C 4.534891 3.063478 2.563172 1.535538 0.000000 6 H 4.514318 3.051989 2.865771 2.190113 1.090642 7 H 5.577554 4.131685 3.461686 2.142141 1.096516 8 H 4.521156 3.062110 2.866178 2.179349 1.090145 9 C 4.520475 3.531935 2.374952 1.529991 2.526717 10 H 4.507168 3.839133 2.580669 2.179022 3.486094 11 H 4.452775 3.493693 2.654396 2.162780 2.778980 12 H 5.571915 4.490803 3.339017 2.157279 2.745506 13 H 4.265493 3.199128 2.039517 1.094379 2.153604 14 O 2.386419 1.197027 2.300569 3.042819 2.907797 15 H 1.088460 2.102290 3.260001 4.635105 5.124269 16 H 1.095007 2.149293 2.617758 4.029793 4.936024 17 H 1.094971 2.148767 2.618622 4.033640 4.938561 6 7 8 9 10 6 H 0.000000 7 H 1.777442 0.000000 8 H 1.768152 1.779877 0.000000 9 C 3.487108 2.744212 2.772210 0.000000 10 H 4.338685 3.738102 3.789785 1.094939 0.000000 11 H 3.779309 3.125317 2.577553 1.094210 1.777979 12 H 3.755021 2.507411 3.081146 1.094758 1.779577 13 H 2.501974 2.462494 3.068190 2.173504 2.511600 14 O 2.673670 3.996968 2.691858 4.097735 4.648968 15 H 4.970059 6.209202 4.980470 5.425495 5.511609 16 H 5.135300 5.923353 4.824721 4.384710 4.211855 17 H 4.825587 5.922660 5.144172 4.864240 4.704501 11 12 13 14 15 11 H 0.000000 12 H 1.781978 0.000000 13 H 3.074682 2.520484 0.000000 14 O 3.931332 4.920329 3.738851 0.000000 15 H 5.242996 6.459642 5.156831 2.490658 0.000000 16 H 4.190676 5.477346 4.593828 3.095731 1.791614 17 H 5.019491 5.877665 4.230826 3.095942 1.791744 16 17 16 H 0.000000 17 H 1.773035 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.474339 -0.722898 -0.024678 2 6 0 1.254766 0.157743 0.029092 3 8 0 0.157937 -0.570663 -0.348422 4 6 0 -1.252580 -0.168540 -0.451341 5 6 0 -1.590286 1.286800 -0.096633 6 1 0 -1.059807 1.994593 -0.734693 7 1 0 -2.668752 1.424612 -0.238994 8 1 0 -1.339032 1.505509 0.941372 9 6 0 -2.000311 -1.143382 0.460500 10 1 0 -1.784707 -2.182094 0.189424 11 1 0 -1.700775 -0.984453 1.500843 12 1 0 -3.077946 -0.973043 0.370040 13 1 0 -1.509802 -0.344433 -1.500419 14 8 0 1.281573 1.308207 0.358617 15 1 0 3.323887 -0.115313 0.281675 16 1 0 2.358634 -1.579730 0.647255 17 1 0 2.626643 -1.104332 -1.039701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670447 1.7743111 1.3968930 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.8041255244 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 4.02D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.007278 0.001986 -0.006316 Ang= -1.13 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=32079007. 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) = -347.013199747 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0093 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 0.000996376 0.000051064 -0.002743369 2 6 0.024652147 -0.000123730 0.007165176 3 8 -0.001964411 -0.003393662 -0.004476462 4 6 -0.010435994 0.008725799 -0.003345335 5 6 0.003197384 -0.002212351 -0.005352984 6 1 -0.000943711 -0.000339424 -0.000064731 7 1 -0.000086249 -0.000016476 -0.000088751 8 1 -0.001463005 0.000949655 0.000546980 9 6 0.001626759 -0.005338906 0.000531374 10 1 -0.000512850 0.000028218 0.000122616 11 1 -0.000185856 0.000652644 0.000635253 12 1 0.001008536 0.001610313 0.000610288 13 1 0.001622077 -0.000192261 -0.001396436 14 8 -0.018395087 -0.000458443 0.012213280 15 1 0.000229189 0.000063028 -0.003536413 16 1 0.000324945 -0.000766302 -0.000385682 17 1 0.000329750 0.000760836 -0.000434806 ------------------------------------------------------------------- Cartesian Forces: Max 0.024652147 RMS 0.005406261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021467151 RMS 0.004473073 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.93D-02 DEPred=-2.03D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5522D-01 Trust test= 9.49D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00272 0.00369 Eigenvalues --- 0.00369 0.04179 0.04566 0.05392 0.05514 Eigenvalues --- 0.05671 0.05770 0.07103 0.07379 0.07397 Eigenvalues --- 0.15819 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16200 0.17936 Eigenvalues --- 0.20315 0.24712 0.25000 0.28157 0.28518 Eigenvalues --- 0.28666 0.31134 0.32203 0.34783 0.34799 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34899 0.75517 1.08201 RFO step: Lambda=-2.86479699D-03 EMin= 2.36823880D-03 Quartic linear search produced a step of 0.06367. Iteration 1 RMS(Cart)= 0.04197932 RMS(Int)= 0.00092200 Iteration 2 RMS(Cart)= 0.00124861 RMS(Int)= 0.00020059 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00020059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84451 0.00735 -0.00266 0.02508 0.02243 2.86694 R2 2.05689 0.00168 -0.00011 0.00474 0.00462 2.06152 R3 2.06926 -0.00037 0.00039 -0.00109 -0.00070 2.06856 R4 2.06920 -0.00032 0.00039 -0.00095 -0.00056 2.06863 R5 2.58839 -0.01363 -0.01263 -0.02862 -0.04125 2.54714 R6 2.26205 0.02135 -0.00580 0.02855 0.02275 2.28481 R7 2.77851 -0.00845 -0.00484 -0.01285 -0.01769 2.76082 R8 2.90175 -0.00326 -0.00059 -0.00994 -0.01053 2.89121 R9 2.89126 -0.00101 -0.00077 -0.00356 -0.00433 2.88693 R10 2.06808 0.00074 0.00033 0.00216 0.00249 2.07057 R11 2.06101 0.00081 0.00039 0.00062 0.00101 2.06202 R12 2.07211 -0.00011 0.00035 0.00045 0.00080 2.07292 R13 2.06008 0.00150 0.00035 0.00256 0.00291 2.06299 R14 2.06913 -0.00050 0.00037 -0.00137 -0.00100 2.06813 R15 2.06776 0.00049 0.00033 0.00136 0.00169 2.06945 R16 2.06879 0.00084 0.00040 0.00220 0.00260 2.07139 A1 1.87103 0.00471 -0.00168 0.03233 0.03054 1.90157 A2 1.92865 -0.00013 0.00085 -0.00319 -0.00242 1.92623 A3 1.92795 -0.00002 0.00081 -0.00246 -0.00173 1.92622 A4 1.92469 -0.00167 0.00060 -0.00655 -0.00604 1.91865 A5 1.92495 -0.00172 0.00062 -0.00680 -0.00629 1.91866 A6 1.88698 -0.00117 -0.00116 -0.01326 -0.01448 1.87251 A7 1.90480 0.00036 -0.00690 -0.00428 -0.01124 1.89356 A8 2.15793 0.00620 0.00494 0.01159 0.01648 2.17441 A9 2.22045 -0.00656 0.00195 -0.00726 -0.00536 2.21509 A10 2.26796 -0.02147 -0.00258 -0.02946 -0.03204 2.23592 A11 2.04207 -0.00471 0.00058 0.02158 0.02133 2.06340 A12 1.82643 0.00325 -0.00203 0.02429 0.02131 1.84774 A13 1.82205 -0.00047 -0.00326 -0.02858 -0.03154 1.79052 A14 1.93770 0.00323 0.00320 0.01694 0.01934 1.95704 A15 1.89872 0.00119 0.00059 -0.00834 -0.00748 1.89123 A16 1.93268 -0.00287 0.00072 -0.03064 -0.02979 1.90289 A17 1.95300 0.00046 0.00155 0.00595 0.00743 1.96043 A18 1.88119 -0.00025 -0.00068 -0.00818 -0.00883 1.87236 A19 1.93843 0.00138 0.00088 0.01205 0.01287 1.95130 A20 1.89744 -0.00017 -0.00041 -0.00475 -0.00514 1.89230 A21 1.89099 -0.00089 -0.00116 0.00124 -0.00007 1.89092 A22 1.90190 -0.00058 -0.00021 -0.00703 -0.00720 1.89470 A23 1.93977 -0.00056 0.00130 -0.00376 -0.00247 1.93730 A24 1.91804 0.00017 0.00029 0.00034 0.00062 1.91866 A25 1.90995 0.00260 0.00010 0.01583 0.01591 1.92586 A26 1.89575 -0.00001 -0.00067 -0.00155 -0.00223 1.89353 A27 1.89756 -0.00087 -0.00063 -0.00322 -0.00386 1.89370 A28 1.90226 -0.00138 -0.00043 -0.00797 -0.00842 1.89384 D1 -3.13995 -0.00003 0.00010 -0.00893 -0.00887 3.13437 D2 -0.00126 0.00005 -0.00008 0.01007 0.01003 0.00878 D3 -1.04198 0.00075 0.00030 0.00109 0.00137 -1.04061 D4 2.09671 0.00082 0.00012 0.02009 0.02027 2.11698 D5 1.04536 -0.00082 -0.00010 -0.01905 -0.01921 1.02615 D6 -2.09914 -0.00074 -0.00027 -0.00005 -0.00031 -2.09944 D7 3.13522 -0.00006 -0.00038 -0.00286 -0.00334 3.13187 D8 -0.00334 -0.00017 -0.00019 -0.02277 -0.02285 -0.02619 D9 0.00625 0.00144 0.00076 -0.01641 -0.01542 -0.00917 D10 -2.14609 -0.00224 -0.00219 -0.07132 -0.07369 -2.21978 D11 2.10526 -0.00020 -0.00058 -0.03531 -0.03595 2.06931 D12 1.04139 -0.00212 -0.00138 -0.03966 -0.04117 1.00022 D13 3.12670 -0.00222 -0.00139 -0.04723 -0.04878 3.07791 D14 -1.07430 -0.00227 -0.00155 -0.05386 -0.05563 -1.12993 D15 3.13563 0.00138 -0.00113 0.02261 0.02166 -3.12589 D16 -1.06225 0.00129 -0.00115 0.01505 0.01405 -1.04820 D17 1.01994 0.00123 -0.00130 0.00841 0.00721 1.02715 D18 -1.01655 0.00067 0.00203 -0.01035 -0.00825 -1.02480 D19 1.06876 0.00057 0.00202 -0.01791 -0.01587 1.05290 D20 -3.13224 0.00052 0.00186 -0.02455 -0.02271 3.12824 D21 -0.95366 -0.00017 0.00230 0.05557 0.05803 -0.89563 D22 1.14534 -0.00044 0.00248 0.05144 0.05407 1.19940 D23 -3.04960 -0.00043 0.00220 0.05164 0.05399 -2.99561 D24 3.11126 0.00145 0.00095 0.00190 0.00271 3.11397 D25 -1.07293 0.00118 0.00113 -0.00224 -0.00126 -1.07419 D26 1.01532 0.00119 0.00085 -0.00203 -0.00133 1.01399 D27 1.00014 -0.00029 -0.00224 0.02176 0.01951 1.01965 D28 3.09913 -0.00056 -0.00206 0.01762 0.01555 3.11469 D29 -1.09580 -0.00055 -0.00234 0.01783 0.01548 -1.08033 Item Value Threshold Converged? Maximum Force 0.021467 0.000450 NO RMS Force 0.004473 0.000300 NO Maximum Displacement 0.142462 0.001800 NO RMS Displacement 0.042084 0.001200 NO Predicted change in Energy=-1.669279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214465 0.043152 0.062502 2 6 0 -0.165605 0.002116 1.530666 3 8 0 0.963714 0.035400 2.265737 4 6 0 1.092929 0.026548 3.720949 5 6 0 -0.185382 -0.014195 4.560621 6 1 0 -0.808538 -0.878443 4.325222 7 1 0 0.117855 -0.081747 5.612649 8 1 0 -0.785656 0.888136 4.429300 9 6 0 1.972443 1.226061 4.069500 10 1 0 2.893629 1.221803 3.478632 11 1 0 1.432780 2.156704 3.864747 12 1 0 2.240699 1.205934 5.132111 13 1 0 1.656313 -0.894998 3.905076 14 8 0 -1.299582 -0.067278 1.944342 15 1 0 -0.694426 0.009090 -0.539856 16 1 0 0.775771 0.956128 -0.160298 17 1 0 0.859975 -0.804793 -0.187732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517117 0.000000 3 O 2.327161 1.347887 0.000000 4 C 3.762474 2.526231 1.460964 0.000000 5 C 4.516221 3.030064 2.566978 1.529964 0.000000 6 H 4.479582 2.999714 2.866611 2.190829 1.091174 7 H 5.552393 4.092672 3.454130 2.130968 1.096940 8 H 4.558856 3.093796 2.910062 2.184761 1.091685 9 C 4.532747 3.537650 2.385114 1.527699 2.536857 10 H 4.498564 3.826372 2.569677 2.174827 3.489800 11 H 4.517573 3.555984 2.697552 2.161884 2.795620 12 H 5.581991 4.495541 3.349170 2.167881 2.775101 13 H 4.210039 3.124424 2.008176 1.095697 2.144154 14 O 2.417820 1.209068 2.288306 2.981484 2.844148 15 H 1.090907 2.136998 3.259060 4.620541 5.125869 16 H 1.094637 2.157705 2.601674 4.003597 4.914512 17 H 1.094674 2.157732 2.595418 4.002896 4.925918 6 7 8 9 10 6 H 0.000000 7 H 1.774936 0.000000 8 H 1.769790 1.776885 0.000000 9 C 3.496882 2.744296 2.801921 0.000000 10 H 4.339791 3.736066 3.814741 1.094408 0.000000 11 H 3.801008 3.129672 2.617144 1.095105 1.776853 12 H 3.780680 2.528933 3.123102 1.096133 1.777797 13 H 2.500457 2.438039 3.068810 2.150782 2.488705 14 O 2.562753 3.932660 2.711448 4.110373 4.647450 15 H 4.946687 6.206558 5.047133 5.462543 5.522052 16 H 5.098586 5.902284 4.848411 4.404098 4.218734 17 H 4.812079 5.892194 5.185662 4.846233 4.656722 11 12 13 14 15 11 H 0.000000 12 H 1.778456 0.000000 13 H 3.060143 2.502207 0.000000 14 O 4.012462 4.931179 3.642378 0.000000 15 H 5.342076 6.497585 5.108892 2.557984 0.000000 16 H 4.251357 5.497091 4.552943 3.127932 1.789532 17 H 5.051846 5.852362 4.170535 3.123035 1.789570 16 17 16 H 0.000000 17 H 1.763147 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.471388 -0.733350 -0.004920 2 6 0 1.242306 0.155305 0.031048 3 8 0 0.171328 -0.581650 -0.324904 4 6 0 -1.223237 -0.157187 -0.422047 5 6 0 -1.563702 1.293769 -0.076212 6 1 0 -1.006309 2.006877 -0.685680 7 1 0 -2.634063 1.432794 -0.271862 8 1 0 -1.370933 1.515938 0.975099 9 6 0 -2.022103 -1.151806 0.418434 10 1 0 -1.785017 -2.182478 0.136946 11 1 0 -1.785840 -1.018421 1.479398 12 1 0 -3.097413 -0.991629 0.278579 13 1 0 -1.449723 -0.321759 -1.481373 14 8 0 1.252885 1.329998 0.317106 15 1 0 3.344396 -0.142107 0.275021 16 1 0 2.353513 -1.574640 0.685417 17 1 0 2.609764 -1.151745 -1.006972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552565 1.8002566 1.3985630 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4853097205 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.99D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000196 0.003189 0.000842 Ang= -0.38 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=32079007. 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) = -347.014766502 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 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 -0.002342848 0.000510834 -0.000758364 2 6 0.001911477 -0.001940891 -0.001024033 3 8 0.003151816 0.002580790 0.000942983 4 6 -0.000147772 -0.002345044 0.001841478 5 6 0.000219769 -0.000748320 -0.002741697 6 1 -0.000017045 0.000558056 -0.000415893 7 1 0.000179160 0.000390277 -0.000057204 8 1 -0.000883114 0.000423714 -0.000033821 9 6 -0.000693668 -0.000309769 -0.000947058 10 1 -0.000276450 -0.000131890 -0.000131480 11 1 0.000293203 0.000942298 0.000384576 12 1 -0.000296014 -0.000077681 -0.000405608 13 1 0.000540789 -0.000561875 0.001294778 14 8 -0.001842889 0.000709074 0.002112610 15 1 0.000361654 0.000029935 -0.000573671 16 1 -0.000047377 0.000171412 0.000162090 17 1 -0.000110692 -0.000200919 0.000350314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003151816 RMS 0.001131147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011010378 RMS 0.001669015 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-03 DEPred=-1.67D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7784D-01 Trust test= 9.39D-01 RLast= 1.93D-01 DXMaxT set to 5.78D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.00277 0.00368 Eigenvalues --- 0.00378 0.04222 0.04853 0.05277 0.05510 Eigenvalues --- 0.05597 0.05794 0.07092 0.07174 0.07531 Eigenvalues --- 0.15106 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16140 0.16300 0.18234 Eigenvalues --- 0.20730 0.24791 0.26193 0.27957 0.28518 Eigenvalues --- 0.29247 0.32103 0.33448 0.34787 0.34797 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34874 0.35938 0.77438 0.90921 RFO step: Lambda=-6.48830328D-04 EMin= 2.36313262D-03 Quartic linear search produced a step of 0.00768. Iteration 1 RMS(Cart)= 0.04394605 RMS(Int)= 0.00261134 Iteration 2 RMS(Cart)= 0.00332123 RMS(Int)= 0.00135306 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00135305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86694 0.00028 0.00017 0.00267 0.00285 2.86978 R2 2.06152 0.00001 0.00004 0.00073 0.00077 2.06228 R3 2.06856 0.00009 -0.00001 0.00036 0.00035 2.06892 R4 2.06863 0.00002 0.00000 0.00019 0.00018 2.06882 R5 2.54714 0.00159 -0.00032 -0.00385 -0.00417 2.54297 R6 2.28481 0.00241 0.00017 0.00385 0.00402 2.28883 R7 2.76082 -0.00129 -0.00014 -0.00289 -0.00303 2.75779 R8 2.89121 -0.00137 -0.00008 -0.00605 -0.00613 2.88508 R9 2.88693 -0.00048 -0.00003 -0.00293 -0.00297 2.88397 R10 2.07057 0.00097 0.00002 0.00331 0.00333 2.07390 R11 2.06202 -0.00034 0.00001 -0.00145 -0.00144 2.06058 R12 2.07292 -0.00003 0.00001 0.00071 0.00072 2.07363 R13 2.06299 0.00084 0.00002 0.00209 0.00212 2.06510 R14 2.06813 -0.00016 -0.00001 -0.00034 -0.00035 2.06778 R15 2.06945 0.00058 0.00001 0.00208 0.00210 2.07155 R16 2.07139 -0.00046 0.00002 -0.00064 -0.00062 2.07077 A1 1.90157 0.00118 0.00023 0.01124 0.01147 1.91304 A2 1.92623 -0.00038 -0.00002 -0.00232 -0.00236 1.92387 A3 1.92622 -0.00075 -0.00001 -0.00471 -0.00473 1.92149 A4 1.91865 -0.00026 -0.00005 -0.00106 -0.00111 1.91754 A5 1.91866 -0.00018 -0.00005 -0.00123 -0.00127 1.91738 A6 1.87251 0.00035 -0.00011 -0.00222 -0.00235 1.87016 A7 1.89356 0.00401 -0.00009 0.00590 -0.00081 1.89275 A8 2.17441 -0.00045 0.00013 -0.00137 -0.00788 2.16653 A9 2.21509 -0.00354 -0.00004 -0.00137 -0.00811 2.20698 A10 2.23592 -0.01101 -0.00025 -0.01817 -0.01841 2.21751 A11 2.06340 -0.00344 0.00016 0.00054 0.00069 2.06409 A12 1.84774 0.00038 0.00016 -0.00599 -0.00583 1.84191 A13 1.79052 0.00166 -0.00024 0.00549 0.00523 1.79575 A14 1.95704 0.00193 0.00015 0.00322 0.00336 1.96040 A15 1.89123 0.00022 -0.00006 0.00124 0.00119 1.89242 A16 1.90289 -0.00072 -0.00023 -0.00495 -0.00517 1.89772 A17 1.96043 -0.00023 0.00006 0.00296 0.00300 1.96343 A18 1.87236 -0.00023 -0.00007 -0.00608 -0.00614 1.86623 A19 1.95130 0.00058 0.00010 0.00737 0.00746 1.95876 A20 1.89230 0.00044 -0.00004 0.00138 0.00134 1.89364 A21 1.89092 -0.00040 0.00000 -0.00191 -0.00194 1.88899 A22 1.89470 -0.00015 -0.00006 -0.00411 -0.00415 1.89056 A23 1.93730 -0.00051 -0.00002 -0.00239 -0.00241 1.93489 A24 1.91866 0.00136 0.00000 0.00932 0.00932 1.92798 A25 1.92586 -0.00043 0.00012 -0.00106 -0.00094 1.92493 A26 1.89353 -0.00030 -0.00002 -0.00113 -0.00115 1.89238 A27 1.89370 0.00032 -0.00003 -0.00057 -0.00060 1.89310 A28 1.89384 -0.00046 -0.00006 -0.00437 -0.00444 1.88941 D1 3.13437 0.00033 -0.00007 0.10493 0.10456 -3.04426 D2 0.00878 -0.00039 0.00008 -0.09771 -0.09735 -0.08857 D3 -1.04061 0.00053 0.00001 0.10934 0.10905 -0.93156 D4 2.11698 -0.00019 0.00016 -0.09330 -0.09286 2.02412 D5 1.02615 0.00026 -0.00015 0.10221 0.10178 1.12793 D6 -2.09944 -0.00046 0.00000 -0.10042 -0.10012 -2.19957 D7 3.13187 -0.00019 -0.00003 -0.06462 -0.06432 3.06756 D8 -0.02619 0.00058 -0.00018 0.14404 0.14353 0.11734 D9 -0.00917 0.00031 -0.00012 -0.00089 -0.00101 -0.01018 D10 -2.21978 -0.00007 -0.00057 -0.00040 -0.00098 -2.22076 D11 2.06931 -0.00010 -0.00028 0.00503 0.00477 2.07409 D12 1.00022 0.00009 -0.00032 0.00752 0.00721 1.00744 D13 3.07791 0.00035 -0.00037 0.00704 0.00666 3.08458 D14 -1.12993 0.00036 -0.00043 0.00244 0.00200 -1.12792 D15 -3.12589 -0.00051 0.00017 0.00244 0.00262 -3.12327 D16 -1.04820 -0.00025 0.00011 0.00196 0.00207 -1.04613 D17 1.02715 -0.00024 0.00006 -0.00263 -0.00259 1.02456 D18 -1.02480 -0.00006 -0.00006 -0.00089 -0.00094 -1.02574 D19 1.05290 0.00020 -0.00012 -0.00138 -0.00149 1.05140 D20 3.12824 0.00021 -0.00017 -0.00597 -0.00615 3.12208 D21 -0.89563 -0.00159 0.00045 0.02224 0.02268 -0.87295 D22 1.19940 -0.00140 0.00042 0.02539 0.02580 1.22520 D23 -2.99561 -0.00138 0.00041 0.02521 0.02562 -2.96999 D24 3.11397 0.00119 0.00002 0.02387 0.02389 3.13786 D25 -1.07419 0.00138 -0.00001 0.02702 0.02701 -1.04718 D26 1.01399 0.00140 -0.00001 0.02685 0.02683 1.04082 D27 1.01965 0.00018 0.00015 0.02359 0.02375 1.04340 D28 3.11469 0.00037 0.00012 0.02674 0.02686 3.14155 D29 -1.08033 0.00039 0.00012 0.02656 0.02669 -1.05364 Item Value Threshold Converged? Maximum Force 0.011010 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.160853 0.001800 NO RMS Displacement 0.044266 0.001200 NO Predicted change in Energy=-3.433164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215659 0.042893 0.074723 2 6 0 -0.148537 -0.066593 1.544959 3 8 0 0.983522 -0.004382 2.269825 4 6 0 1.096148 0.015783 3.724695 5 6 0 -0.187758 -0.024423 4.549828 6 1 0 -0.796393 -0.902546 4.331968 7 1 0 0.111553 -0.061328 5.604892 8 1 0 -0.804394 0.865023 4.398605 9 6 0 1.957115 1.232845 4.051136 10 1 0 2.871422 1.235891 3.450004 11 1 0 1.405635 2.158144 3.847724 12 1 0 2.238098 1.226483 5.110284 13 1 0 1.674253 -0.892335 3.938087 14 8 0 -1.280427 -0.002967 1.971302 15 1 0 -0.694505 0.094210 -0.525219 16 1 0 0.826316 0.934909 -0.098611 17 1 0 0.813678 -0.821988 -0.230035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518624 0.000000 3 O 2.326009 1.345681 0.000000 4 C 3.754769 2.511429 1.459362 0.000000 5 C 4.493756 3.005421 2.563340 1.526720 0.000000 6 H 4.476856 2.980932 2.868315 2.189479 1.090413 7 H 5.532130 4.068259 3.447643 2.123797 1.097319 8 H 4.518004 3.072679 2.912767 2.188018 1.092805 9 C 4.501168 3.521823 2.377327 1.526129 2.535724 10 H 4.457448 3.800765 2.548582 2.171571 3.486630 11 H 4.486186 3.559162 2.710067 2.168094 2.792033 12 H 5.554099 4.481028 3.340239 2.165572 2.786333 13 H 4.234115 3.119531 2.012130 1.097460 2.143497 14 O 2.416070 1.211195 2.283546 2.953446 2.800568 15 H 1.091312 2.146992 3.261558 4.612413 5.101663 16 H 1.094824 2.157468 2.552738 3.941481 4.853519 17 H 1.094771 2.155709 2.635646 4.052350 4.948341 6 7 8 9 10 6 H 0.000000 7 H 1.775486 0.000000 8 H 1.768843 1.775447 0.000000 9 C 3.495793 2.737725 2.807483 0.000000 10 H 4.336317 3.734059 3.814317 1.094224 0.000000 11 H 3.801479 3.112610 2.619133 1.096215 1.776870 12 H 3.787701 2.534815 3.145457 1.095803 1.776997 13 H 2.501866 2.431222 3.073121 2.146900 2.490138 14 O 2.572212 3.891528 2.621414 4.041611 4.578120 15 H 4.959452 6.184835 4.985005 5.410231 5.460922 16 H 5.063542 5.833808 4.784251 4.311366 4.106790 17 H 4.838460 5.926041 5.185410 4.884487 4.691681 11 12 13 14 15 11 H 0.000000 12 H 1.776244 0.000000 13 H 3.063616 2.486233 0.000000 14 O 3.925085 4.872861 3.659146 0.000000 15 H 5.271911 6.452991 5.148338 2.566197 0.000000 16 H 4.171987 5.404695 4.511402 3.098793 1.789320 17 H 5.085246 5.894422 4.256616 3.146738 1.789181 16 17 16 H 0.000000 17 H 1.761851 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.469203 -0.711752 0.007324 2 6 0 1.237060 0.174928 -0.035556 3 8 0 0.175361 -0.586723 -0.357336 4 6 0 -1.220313 -0.165873 -0.426003 5 6 0 -1.554990 1.285720 -0.091725 6 1 0 -1.021360 1.993741 -0.726506 7 1 0 -2.632191 1.411812 -0.258602 8 1 0 -1.337949 1.530451 0.950974 9 6 0 -1.988532 -1.153793 0.447451 10 1 0 -1.733872 -2.185255 0.185611 11 1 0 -1.749818 -0.995921 1.505647 12 1 0 -3.067870 -1.018471 0.315153 13 1 0 -1.479700 -0.348613 -1.476595 14 8 0 1.208057 1.317943 0.364029 15 1 0 3.324035 -0.133954 0.362815 16 1 0 2.297270 -1.567064 0.668778 17 1 0 2.679535 -1.111859 -0.989771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415789 1.8211464 1.4204093 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.3112462403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 4.04D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000922 0.000088 -0.003686 Ang= 0.44 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=32079007. 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) = -347.013136572 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 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 -0.000910677 -0.008544392 -0.001502826 2 6 -0.002414113 0.026788361 -0.002347626 3 8 0.003515356 -0.006568011 0.001383963 4 6 0.002008578 -0.002409842 0.001460612 5 6 -0.000744734 0.000898102 -0.000296936 6 1 -0.000214831 -0.000126322 -0.000316764 7 1 -0.000063920 -0.000255675 0.000058205 8 1 0.000143682 -0.000478465 -0.000332699 9 6 -0.000200584 0.001230152 -0.000008788 10 1 -0.000058211 -0.000176420 -0.000049278 11 1 0.000123419 -0.000053470 0.000029605 12 1 -0.000117448 -0.000147155 -0.000108756 13 1 -0.000250632 0.000093607 0.000907323 14 8 -0.000718918 -0.009592498 0.000560846 15 1 0.000179019 -0.000610995 0.000465622 16 1 -0.000626408 0.000024214 0.001690507 17 1 0.000350421 -0.000071192 -0.001593011 ------------------------------------------------------------------- Cartesian Forces: Max 0.026788361 RMS 0.004380034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006066340 RMS 0.002000477 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 1.63D-03 DEPred=-3.43D-04 R=-4.75D+00 Trust test=-4.75D+00 RLast= 3.05D-01 DXMaxT set to 2.89D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85607. Iteration 1 RMS(Cart)= 0.03822884 RMS(Int)= 0.00164612 Iteration 2 RMS(Cart)= 0.00240075 RMS(Int)= 0.00016625 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00016624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86978 0.00001 -0.00244 0.00000 -0.00244 2.86735 R2 2.06228 -0.00044 -0.00065 0.00000 -0.00065 2.06163 R3 2.06892 -0.00059 -0.00030 0.00000 -0.00030 2.06861 R4 2.06882 0.00070 -0.00016 0.00000 -0.00016 2.06866 R5 2.54297 0.00456 0.00357 0.00000 0.00357 2.54654 R6 2.28883 0.00036 -0.00344 0.00000 -0.00344 2.28539 R7 2.75779 0.00137 0.00259 0.00000 0.00259 2.76039 R8 2.88508 0.00027 0.00525 0.00000 0.00525 2.89033 R9 2.88397 0.00050 0.00254 0.00000 0.00254 2.88651 R10 2.07390 -0.00003 -0.00285 0.00000 -0.00285 2.07105 R11 2.06058 0.00029 0.00123 0.00000 0.00123 2.06181 R12 2.07363 0.00004 -0.00061 0.00000 -0.00061 2.07302 R13 2.06510 -0.00042 -0.00181 0.00000 -0.00181 2.06329 R14 2.06778 -0.00002 0.00030 0.00000 0.00030 2.06808 R15 2.07155 -0.00011 -0.00180 0.00000 -0.00180 2.06975 R16 2.07077 -0.00013 0.00053 0.00000 0.00053 2.07130 A1 1.91304 -0.00050 -0.00982 0.00000 -0.00982 1.90322 A2 1.92387 -0.00280 0.00202 0.00000 0.00202 1.92589 A3 1.92149 0.00277 0.00405 0.00000 0.00405 1.92554 A4 1.91754 0.00108 0.00095 0.00000 0.00095 1.91849 A5 1.91738 -0.00077 0.00109 0.00000 0.00109 1.91847 A6 1.87016 0.00024 0.00201 0.00000 0.00201 1.87217 A7 1.89275 0.00381 0.00070 0.00000 0.00152 1.89426 A8 2.16653 0.00011 0.00674 0.00000 0.00756 2.17409 A9 2.20698 -0.00208 0.00694 0.00000 0.00776 2.21475 A10 2.21751 -0.00430 0.01576 0.00000 0.01576 2.23327 A11 2.06409 -0.00205 -0.00059 0.00000 -0.00059 2.06350 A12 1.84191 0.00056 0.00499 0.00000 0.00499 1.84690 A13 1.79575 0.00101 -0.00448 0.00000 -0.00448 1.79127 A14 1.96040 0.00079 -0.00288 0.00000 -0.00288 1.95752 A15 1.89242 -0.00005 -0.00102 0.00000 -0.00102 1.89140 A16 1.89772 -0.00017 0.00443 0.00000 0.00443 1.90214 A17 1.96343 -0.00022 -0.00257 0.00000 -0.00257 1.96086 A18 1.86623 0.00029 0.00525 0.00000 0.00525 1.87148 A19 1.95876 -0.00021 -0.00638 0.00000 -0.00638 1.95237 A20 1.89364 0.00000 -0.00115 0.00000 -0.00115 1.89249 A21 1.88899 -0.00003 0.00166 0.00000 0.00166 1.89065 A22 1.89056 0.00020 0.00355 0.00000 0.00355 1.89410 A23 1.93489 -0.00026 0.00206 0.00000 0.00207 1.93695 A24 1.92798 0.00022 -0.00798 0.00000 -0.00798 1.92001 A25 1.92493 -0.00024 0.00080 0.00000 0.00080 1.92573 A26 1.89238 0.00006 0.00098 0.00000 0.00098 1.89336 A27 1.89310 0.00019 0.00051 0.00000 0.00051 1.89361 A28 1.88941 0.00005 0.00380 0.00000 0.00380 1.89321 D1 -3.04426 -0.00471 -0.08951 0.00000 -0.08951 -3.13377 D2 -0.08857 0.00509 0.08334 0.00000 0.08334 -0.00524 D3 -0.93156 -0.00548 -0.09335 0.00000 -0.09335 -1.02492 D4 2.02412 0.00433 0.07949 0.00000 0.07949 2.10361 D5 1.12793 -0.00519 -0.08713 0.00000 -0.08713 1.04080 D6 -2.19957 0.00461 0.08571 0.00000 0.08571 -2.11386 D7 3.06756 0.00607 0.05506 0.00000 0.05505 3.12261 D8 0.11734 -0.00435 -0.12287 0.00000 -0.12287 -0.00553 D9 -0.01018 0.00037 0.00086 0.00000 0.00086 -0.00931 D10 -2.22076 0.00033 0.00083 0.00000 0.00084 -2.21992 D11 2.07409 -0.00010 -0.00408 0.00000 -0.00409 2.07000 D12 1.00744 -0.00010 -0.00618 0.00000 -0.00618 1.00126 D13 3.08458 -0.00005 -0.00570 0.00000 -0.00570 3.07887 D14 -1.12792 0.00026 -0.00172 0.00000 -0.00172 -1.12964 D15 -3.12327 -0.00032 -0.00224 0.00000 -0.00224 -3.12551 D16 -1.04613 -0.00027 -0.00177 0.00000 -0.00177 -1.04790 D17 1.02456 0.00004 0.00222 0.00000 0.00222 1.02677 D18 -1.02574 -0.00007 0.00081 0.00000 0.00081 -1.02494 D19 1.05140 -0.00002 0.00128 0.00000 0.00128 1.05268 D20 3.12208 0.00029 0.00527 0.00000 0.00527 3.12735 D21 -0.87295 -0.00105 -0.01942 0.00000 -0.01942 -0.89236 D22 1.22520 -0.00101 -0.02209 0.00000 -0.02208 1.20312 D23 -2.96999 -0.00096 -0.02194 0.00000 -0.02193 -2.99192 D24 3.13786 0.00060 -0.02045 0.00000 -0.02045 3.11741 D25 -1.04718 0.00065 -0.02312 0.00000 -0.02312 -1.07030 D26 1.04082 0.00070 -0.02297 0.00000 -0.02297 1.01785 D27 1.04340 0.00028 -0.02033 0.00000 -0.02033 1.02307 D28 3.14155 0.00033 -0.02300 0.00000 -0.02300 3.11855 D29 -1.05364 0.00038 -0.02285 0.00000 -0.02285 -1.07649 Item Value Threshold Converged? Maximum Force 0.006066 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.137948 0.001800 NO RMS Displacement 0.037966 0.001200 NO Predicted change in Energy=-6.246436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214464 0.043043 0.063802 2 6 0 -0.162684 -0.007819 1.532637 3 8 0 0.966939 0.029645 2.266457 4 6 0 1.093553 0.025010 3.721686 5 6 0 -0.185710 -0.015592 4.559063 6 1 0 -0.806753 -0.881874 4.326075 7 1 0 0.116824 -0.078725 5.611624 8 1 0 -0.788325 0.884933 4.424757 9 6 0 1.970359 1.227091 4.067206 10 1 0 2.890672 1.223907 3.475020 11 1 0 1.429017 2.156967 3.862548 12 1 0 2.240277 1.208935 5.129383 13 1 0 1.659042 -0.894671 3.910140 14 8 0 -1.297232 -0.058218 1.948386 15 1 0 -0.695063 0.021211 -0.538270 16 1 0 0.782789 0.953409 -0.151902 17 1 0 0.853214 -0.807632 -0.194444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517334 0.000000 3 O 2.327678 1.347569 0.000000 4 C 3.762078 2.524112 1.460734 0.000000 5 C 4.513418 3.026523 2.566454 1.529497 0.000000 6 H 4.479433 2.997014 2.866858 2.190636 1.091064 7 H 5.550017 4.089167 3.453199 2.129936 1.096995 8 H 4.553273 3.090759 2.910451 2.185232 1.091846 9 C 4.529060 3.535381 2.383994 1.527473 2.536694 10 H 4.493656 3.822694 2.566639 2.174359 3.489360 11 H 4.513788 3.556444 2.699355 2.162780 2.795083 12 H 5.578829 4.493472 3.347904 2.167549 2.776714 13 H 4.214313 3.123734 2.008747 1.095951 2.144059 14 O 2.418084 1.209374 2.288090 2.977813 2.837769 15 H 1.090966 2.138440 3.260186 4.620215 5.122851 16 H 1.094664 2.157672 2.595324 3.995395 4.906133 17 H 1.094688 2.157442 2.601922 4.010876 4.929758 6 7 8 9 10 6 H 0.000000 7 H 1.775015 0.000000 8 H 1.769656 1.776678 0.000000 9 C 3.496727 2.743351 2.802722 0.000000 10 H 4.339304 3.735794 3.814698 1.094382 0.000000 11 H 3.801063 3.127209 2.617395 1.095265 1.776855 12 H 3.781690 2.529758 3.126324 1.096086 1.777682 13 H 2.500662 2.437058 3.069434 2.150224 2.488899 14 O 2.563666 3.926740 2.698321 4.101045 4.638211 15 H 4.948726 6.204059 5.038487 5.456101 5.514569 16 H 5.093838 5.892965 4.839307 4.391594 4.203678 17 H 4.816233 5.897796 5.186178 4.852811 4.662977 11 12 13 14 15 11 H 0.000000 12 H 1.778138 0.000000 13 H 3.060665 2.499910 0.000000 14 O 4.000437 4.923250 3.645228 0.000000 15 H 5.332951 6.492241 5.115565 2.559760 0.000000 16 H 4.240515 5.484664 4.547901 3.124273 1.789502 17 H 5.057626 5.859490 4.183843 3.126940 1.789514 16 17 16 H 0.000000 17 H 1.762962 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.471589 -0.730348 -0.003032 2 6 0 1.241547 0.157742 0.021332 3 8 0 0.171679 -0.582622 -0.329649 4 6 0 -1.223016 -0.158448 -0.422624 5 6 0 -1.562348 1.292672 -0.078435 6 1 0 -1.008234 2.004974 -0.691629 7 1 0 -2.633735 1.430005 -0.269922 8 1 0 -1.365969 1.518064 0.971690 9 6 0 -2.017659 -1.151987 0.422713 10 1 0 -1.778286 -2.182883 0.144098 11 1 0 -1.780946 -1.015078 1.483292 12 1 0 -3.093557 -0.995170 0.283945 13 1 0 -1.454340 -0.325599 -1.480763 14 8 0 1.246547 1.328686 0.323743 15 1 0 3.342215 -0.140755 0.287823 16 1 0 2.345861 -1.573572 0.683594 17 1 0 2.620497 -1.146287 -1.004612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530339 1.8029181 1.4013432 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.5862504971 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.99D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 0.000010 -0.000505 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000744 -0.000078 0.003181 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.014813311 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0093 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 -0.002100324 -0.000787173 -0.000685261 2 6 0.001078603 0.002142064 -0.001176736 3 8 0.003090989 0.001280122 0.000836416 4 6 0.000158282 -0.002362649 0.001792076 5 6 0.000085556 -0.000522762 -0.002393067 6 1 -0.000044270 0.000464944 -0.000401468 7 1 0.000144567 0.000301949 -0.000043363 8 1 -0.000741569 0.000294160 -0.000084601 9 6 -0.000621518 -0.000093263 -0.000814128 10 1 -0.000245057 -0.000138858 -0.000119628 11 1 0.000267540 0.000798948 0.000332777 12 1 -0.000271749 -0.000089667 -0.000362763 13 1 0.000427074 -0.000462824 0.001241042 14 8 -0.001405684 -0.000734573 0.001829337 15 1 0.000339526 -0.000055542 -0.000417556 16 1 -0.000124541 0.000161680 0.000389407 17 1 -0.000037426 -0.000196555 0.000077515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003090989 RMS 0.001000088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010097225 RMS 0.001537014 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00239 0.00349 0.00376 Eigenvalues --- 0.04215 0.04517 0.04984 0.05277 0.05477 Eigenvalues --- 0.05590 0.05800 0.07022 0.07230 0.07531 Eigenvalues --- 0.13092 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16103 0.16242 0.16619 0.17927 Eigenvalues --- 0.20550 0.24488 0.25808 0.27881 0.28519 Eigenvalues --- 0.29232 0.32112 0.33978 0.34751 0.34790 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34843 0.34859 0.35193 0.77726 0.86307 RFO step: Lambda=-4.69795923D-04 EMin= 2.25993827D-03 Quartic linear search produced a step of -0.00613. Iteration 1 RMS(Cart)= 0.05096033 RMS(Int)= 0.00114218 Iteration 2 RMS(Cart)= 0.00186881 RMS(Int)= 0.00001667 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86735 0.00012 0.00000 0.00118 0.00117 2.86852 R2 2.06163 -0.00006 0.00000 0.00049 0.00049 2.06211 R3 2.06861 -0.00001 0.00000 0.00049 0.00049 2.06910 R4 2.06866 0.00012 0.00000 0.00059 0.00059 2.06925 R5 2.54654 0.00184 0.00000 0.00085 0.00085 2.54739 R6 2.28539 0.00198 0.00000 0.00308 0.00308 2.28847 R7 2.76039 -0.00091 0.00000 -0.00058 -0.00058 2.75980 R8 2.89033 -0.00114 0.00001 -0.00812 -0.00811 2.88222 R9 2.88651 -0.00035 0.00000 -0.00400 -0.00400 2.88251 R10 2.07105 0.00082 0.00000 0.00495 0.00494 2.07599 R11 2.06181 -0.00026 0.00000 -0.00254 -0.00254 2.05927 R12 2.07302 -0.00002 0.00000 0.00116 0.00116 2.07418 R13 2.06329 0.00067 0.00000 0.00264 0.00264 2.06593 R14 2.06808 -0.00014 0.00000 -0.00041 -0.00041 2.06767 R15 2.06975 0.00048 0.00000 0.00307 0.00306 2.07281 R16 2.07130 -0.00042 0.00000 -0.00136 -0.00135 2.06995 A1 1.90322 0.00095 -0.00001 0.01390 0.01389 1.91712 A2 1.92589 -0.00074 0.00000 -0.00547 -0.00548 1.92041 A3 1.92554 -0.00025 0.00000 -0.00530 -0.00531 1.92024 A4 1.91849 -0.00006 0.00000 -0.00060 -0.00059 1.91790 A5 1.91847 -0.00026 0.00000 -0.00142 -0.00141 1.91706 A6 1.87217 0.00034 0.00000 -0.00149 -0.00153 1.87065 A7 1.89426 0.00377 0.00000 0.00897 0.00895 1.90321 A8 2.17409 -0.00047 0.00000 -0.00728 -0.00730 2.16680 A9 2.21475 -0.00329 0.00000 -0.00156 -0.00157 2.21317 A10 2.23327 -0.01010 0.00002 -0.02037 -0.02035 2.21292 A11 2.06350 -0.00325 0.00000 0.00039 0.00035 2.06385 A12 1.84690 0.00041 0.00001 -0.01281 -0.01281 1.83409 A13 1.79127 0.00157 0.00000 0.01315 0.01312 1.80439 A14 1.95752 0.00177 0.00000 0.00164 0.00162 1.95915 A15 1.89140 0.00019 0.00000 0.00208 0.00206 1.89346 A16 1.90214 -0.00064 0.00000 -0.00404 -0.00401 1.89814 A17 1.96086 -0.00023 0.00000 0.00381 0.00379 1.96465 A18 1.87148 -0.00016 0.00001 -0.00874 -0.00871 1.86277 A19 1.95237 0.00046 -0.00001 0.01024 0.01022 1.96259 A20 1.89249 0.00038 0.00000 0.00265 0.00266 1.89515 A21 1.89065 -0.00035 0.00000 -0.00302 -0.00306 1.88759 A22 1.89410 -0.00009 0.00000 -0.00545 -0.00542 1.88869 A23 1.93695 -0.00047 0.00000 -0.00369 -0.00370 1.93325 A24 1.92001 0.00120 -0.00001 0.01481 0.01480 1.93481 A25 1.92573 -0.00040 0.00000 -0.00373 -0.00373 1.92200 A26 1.89336 -0.00025 0.00000 -0.00144 -0.00144 1.89192 A27 1.89361 0.00030 0.00000 -0.00037 -0.00038 1.89323 A28 1.89321 -0.00039 0.00000 -0.00583 -0.00582 1.88739 D1 -3.13377 -0.00039 -0.00009 -0.00716 -0.00724 -3.14101 D2 -0.00524 0.00039 0.00009 0.00304 0.00312 -0.00212 D3 -1.02492 -0.00032 -0.00010 -0.00244 -0.00254 -1.02746 D4 2.10361 0.00046 0.00008 0.00776 0.00782 2.11143 D5 1.04080 -0.00052 -0.00009 -0.01096 -0.01103 1.02977 D6 -2.11386 0.00026 0.00009 -0.00077 -0.00067 -2.11453 D7 3.12261 0.00069 0.00006 0.08703 0.08710 -3.07347 D8 -0.00553 -0.00013 -0.00013 0.07659 0.07644 0.07091 D9 -0.00931 0.00031 0.00000 0.00341 0.00341 -0.00591 D10 -2.21992 -0.00001 0.00000 0.01215 0.01211 -2.20781 D11 2.07000 -0.00010 0.00000 0.01598 0.01603 2.08603 D12 1.00126 0.00006 -0.00001 0.01668 0.01670 1.01795 D13 3.07887 0.00030 -0.00001 0.01655 0.01656 3.09543 D14 -1.12964 0.00035 0.00000 0.01029 0.01028 -1.11936 D15 -3.12551 -0.00048 0.00000 0.00039 0.00039 -3.12512 D16 -1.04790 -0.00025 0.00000 0.00026 0.00026 -1.04764 D17 1.02677 -0.00020 0.00000 -0.00600 -0.00603 1.02075 D18 -1.02494 -0.00006 0.00000 -0.00223 -0.00222 -1.02715 D19 1.05268 0.00017 0.00000 -0.00236 -0.00236 1.05032 D20 3.12735 0.00022 0.00001 -0.00863 -0.00864 3.11872 D21 -0.89236 -0.00152 -0.00002 0.02729 0.02728 -0.86509 D22 1.20312 -0.00135 -0.00002 0.03281 0.03279 1.23591 D23 -2.99192 -0.00132 -0.00002 0.03262 0.03260 -2.95933 D24 3.11741 0.00111 -0.00002 0.03552 0.03549 -3.13029 D25 -1.07030 0.00128 -0.00002 0.04104 0.04101 -1.02929 D26 1.01785 0.00130 -0.00002 0.04085 0.04081 1.05866 D27 1.02307 0.00019 -0.00002 0.03458 0.03457 1.05764 D28 3.11855 0.00036 -0.00002 0.04010 0.04009 -3.12454 D29 -1.07649 0.00038 -0.00002 0.03991 0.03989 -1.03660 Item Value Threshold Converged? Maximum Force 0.010097 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.232487 0.001800 NO RMS Displacement 0.050959 0.001200 NO Predicted change in Energy=-2.417267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203802 0.015181 0.061907 2 6 0 -0.148254 0.052479 1.538001 3 8 0 0.989201 0.072292 2.261162 4 6 0 1.101122 0.029976 3.716678 5 6 0 -0.182464 -0.036782 4.537774 6 1 0 -0.792068 -0.905662 4.290945 7 1 0 0.119362 -0.108910 5.590599 8 1 0 -0.800382 0.857348 4.419934 9 6 0 1.959721 1.236027 4.084055 10 1 0 2.867274 1.266547 3.473634 11 1 0 1.406837 2.170663 3.929353 12 1 0 2.252146 1.183301 5.138351 13 1 0 1.680349 -0.885166 3.900684 14 8 0 -1.280797 0.064809 1.966630 15 1 0 -0.708738 -0.000575 -0.536249 16 1 0 0.807075 0.889978 -0.201995 17 1 0 0.807200 -0.871886 -0.157295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517955 0.000000 3 O 2.335987 1.348019 0.000000 4 C 3.763343 2.511588 1.460426 0.000000 5 C 4.492804 3.001296 2.562745 1.525204 0.000000 6 H 4.441224 2.985168 2.872165 2.188462 1.089721 7 H 5.530729 4.064629 3.445955 2.120076 1.097607 8 H 4.550828 3.062454 2.911910 2.189710 1.093242 9 C 4.555369 3.510944 2.370470 1.525357 2.532757 10 H 4.505539 3.783390 2.534461 2.169671 3.483097 11 H 4.588086 3.552967 2.713014 2.172840 2.787269 12 H 5.597366 4.472493 3.332805 2.162446 2.788660 13 H 4.210348 3.131331 2.020506 1.098566 2.143761 14 O 2.415464 1.211004 2.289038 2.955912 2.797756 15 H 1.091223 2.149296 3.273196 4.622111 5.101371 16 H 1.094922 2.154448 2.601715 4.022694 4.929857 17 H 1.095000 2.154384 2.602601 3.988410 4.870371 6 7 8 9 10 6 H 0.000000 7 H 1.776124 0.000000 8 H 1.767742 1.774835 0.000000 9 C 3.493132 2.732297 2.806132 0.000000 10 H 4.333274 3.731547 3.809807 1.094166 0.000000 11 H 3.798645 3.100611 2.614820 1.096886 1.777072 12 H 3.788021 2.534385 3.152824 1.095369 1.776681 13 H 2.503111 2.427975 3.075712 2.147355 2.494200 14 O 2.565757 3.888930 2.622521 4.044279 4.574028 15 H 4.912019 6.183506 5.030724 5.476957 5.520201 16 H 5.095890 5.918182 4.893589 4.451805 4.230423 17 H 4.727118 5.838967 5.150301 4.874490 4.690463 11 12 13 14 15 11 H 0.000000 12 H 1.775136 0.000000 13 H 3.068179 2.477363 0.000000 14 O 3.938309 4.877759 3.662158 0.000000 15 H 5.397363 6.509185 5.116309 2.568254 0.000000 16 H 4.366681 5.540178 4.554747 3.121386 1.789553 17 H 5.130045 5.861359 4.150875 3.122209 1.789094 16 17 16 H 0.000000 17 H 1.762430 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.489613 -0.694309 -0.044729 2 6 0 1.228664 0.146103 0.044161 3 8 0 0.169614 -0.611449 -0.304672 4 6 0 -1.217183 -0.171193 -0.430429 5 6 0 -1.540003 1.290358 -0.137335 6 1 0 -0.982456 1.977449 -0.773368 7 1 0 -2.611638 1.422849 -0.334277 8 1 0 -1.348280 1.559351 0.904809 9 6 0 -2.018332 -1.127013 0.447799 10 1 0 -1.759925 -2.166777 0.225732 11 1 0 -1.819898 -0.940295 1.510305 12 1 0 -3.090907 -0.990797 0.272123 13 1 0 -1.454517 -0.375994 -1.483319 14 8 0 1.209220 1.309104 0.381179 15 1 0 3.355981 -0.093125 0.235901 16 1 0 2.408851 -1.562885 0.617016 17 1 0 2.615567 -1.074686 -1.063785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915104 1.8059681 1.4152724 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1434137469 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004484 0.000882 -0.001352 Ang= 0.55 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=32079007. 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) = -347.014939483 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 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 0.000491430 0.000313145 0.000147857 2 6 -0.002542442 -0.000215151 -0.002391713 3 8 0.000561041 -0.002225986 -0.000551339 4 6 0.001881847 0.001660813 0.000159132 5 6 -0.001027277 0.001011255 0.000692914 6 1 -0.000397702 -0.000597451 -0.000285183 7 1 -0.000327411 -0.000476594 0.000021693 8 1 0.000601145 -0.000585243 -0.000596182 9 6 0.000700481 0.001364043 0.001598318 10 1 0.000012984 -0.000172081 0.000030891 11 1 -0.000092207 -0.000829032 -0.000265234 12 1 0.000275050 0.000193411 0.000346898 13 1 -0.000756055 0.000471239 -0.000590029 14 8 0.000674674 -0.000132293 0.001049783 15 1 0.000018220 0.000176295 0.000887038 16 1 -0.000023138 0.000074853 -0.000209961 17 1 -0.000050640 -0.000031222 -0.000044886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542442 RMS 0.000869597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003459910 RMS 0.000834917 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 6 7 DE= -1.26D-04 DEPred=-2.42D-04 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 4.8590D-01 5.0728D-01 Trust test= 5.22D-01 RLast= 1.69D-01 DXMaxT set to 4.86D-01 ITU= 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00241 0.00375 0.00493 Eigenvalues --- 0.04212 0.04811 0.05198 0.05229 0.05520 Eigenvalues --- 0.05560 0.05847 0.07141 0.07203 0.07631 Eigenvalues --- 0.14474 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16045 0.16235 0.16442 0.16616 0.18432 Eigenvalues --- 0.20929 0.24463 0.25652 0.27993 0.28684 Eigenvalues --- 0.29446 0.31902 0.34210 0.34550 0.34801 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34842 0.34890 0.35783 0.57010 0.81024 RFO step: Lambda=-1.98838521D-04 EMin= 2.34638625D-03 Quartic linear search produced a step of -0.31666. Iteration 1 RMS(Cart)= 0.05024437 RMS(Int)= 0.00107783 Iteration 2 RMS(Cart)= 0.00173218 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86852 -0.00067 -0.00037 -0.00092 -0.00129 2.86723 R2 2.06211 -0.00051 -0.00015 -0.00068 -0.00084 2.06127 R3 2.06910 0.00010 -0.00015 0.00039 0.00024 2.06934 R4 2.06925 0.00001 -0.00019 0.00037 0.00018 2.06943 R5 2.54739 0.00149 -0.00027 0.00314 0.00288 2.55026 R6 2.28847 -0.00026 -0.00098 0.00156 0.00059 2.28905 R7 2.75980 0.00112 0.00018 0.00262 0.00281 2.76261 R8 2.88222 0.00092 0.00257 -0.00188 0.00069 2.88291 R9 2.88251 0.00135 0.00127 0.00111 0.00237 2.88488 R10 2.07599 -0.00089 -0.00157 0.00075 -0.00081 2.07518 R11 2.05927 0.00076 0.00080 0.00014 0.00094 2.06022 R12 2.07418 -0.00004 -0.00037 0.00059 0.00023 2.07440 R13 2.06593 -0.00075 -0.00084 -0.00026 -0.00109 2.06483 R14 2.06767 -0.00001 0.00013 -0.00021 -0.00008 2.06759 R15 2.07281 -0.00062 -0.00097 0.00033 -0.00064 2.07217 R16 2.06995 0.00040 0.00043 0.00016 0.00059 2.07054 A1 1.91712 -0.00121 -0.00440 0.00124 -0.00316 1.91396 A2 1.92041 0.00045 0.00174 -0.00095 0.00079 1.92120 A3 1.92024 0.00025 0.00168 -0.00065 0.00104 1.92128 A4 1.91790 0.00019 0.00019 -0.00022 -0.00004 1.91786 A5 1.91706 0.00038 0.00045 0.00034 0.00078 1.91785 A6 1.87065 -0.00002 0.00048 0.00020 0.00069 1.87134 A7 1.90321 0.00095 -0.00283 0.00551 0.00267 1.90588 A8 2.16680 0.00092 0.00231 -0.00163 0.00067 2.16747 A9 2.21317 -0.00186 0.00050 -0.00384 -0.00335 2.20982 A10 2.21292 -0.00346 0.00644 -0.01472 -0.00828 2.20464 A11 2.06385 -0.00238 -0.00011 -0.00426 -0.00439 2.05945 A12 1.83409 0.00231 0.00406 0.00414 0.00820 1.84230 A13 1.80439 -0.00007 -0.00415 0.00057 -0.00360 1.80079 A14 1.95915 0.00004 -0.00051 0.00302 0.00252 1.96166 A15 1.89346 0.00043 -0.00065 -0.00193 -0.00259 1.89087 A16 1.89814 -0.00025 0.00127 -0.00166 -0.00039 1.89775 A17 1.96465 -0.00016 -0.00120 0.00091 -0.00029 1.96436 A18 1.86277 0.00073 0.00276 -0.00103 0.00172 1.86449 A19 1.96259 -0.00085 -0.00324 0.00193 -0.00130 1.96129 A20 1.89515 -0.00027 -0.00084 -0.00015 -0.00100 1.89416 A21 1.88759 0.00025 0.00097 -0.00185 -0.00087 1.88671 A22 1.88869 0.00033 0.00172 0.00015 0.00186 1.89055 A23 1.93325 -0.00014 0.00117 -0.00248 -0.00130 1.93195 A24 1.93481 -0.00090 -0.00469 0.00318 -0.00151 1.93330 A25 1.92200 0.00060 0.00118 0.00139 0.00257 1.92457 A26 1.89192 0.00038 0.00046 -0.00023 0.00023 1.89214 A27 1.89323 -0.00014 0.00012 -0.00026 -0.00013 1.89310 A28 1.88739 0.00022 0.00184 -0.00167 0.00017 1.88755 D1 -3.14101 0.00021 0.00229 0.00243 0.00472 -3.13629 D2 -0.00212 -0.00007 -0.00099 0.01417 0.01319 0.01107 D3 -1.02746 -0.00004 0.00080 0.00235 0.00315 -1.02431 D4 2.11143 -0.00032 -0.00248 0.01409 0.01162 2.12305 D5 1.02977 0.00036 0.00349 0.00163 0.00511 1.03488 D6 -2.11453 0.00009 0.00021 0.01337 0.01358 -2.10094 D7 -3.07347 -0.00085 -0.02758 -0.07025 -0.09784 3.11187 D8 0.07091 -0.00057 -0.02421 -0.08239 -0.10658 -0.03567 D9 -0.00591 0.00043 -0.00108 0.01206 0.01097 0.00506 D10 -2.20781 0.00011 -0.00383 0.00751 0.00369 -2.20412 D11 2.08603 -0.00046 -0.00508 0.00754 0.00245 2.08848 D12 1.01795 -0.00106 -0.00529 -0.01013 -0.01542 1.00254 D13 3.09543 -0.00102 -0.00524 -0.01046 -0.01570 3.07974 D14 -1.11936 -0.00063 -0.00325 -0.00983 -0.01307 -1.13243 D15 -3.12512 0.00025 -0.00012 -0.00513 -0.00526 -3.13038 D16 -1.04764 0.00030 -0.00008 -0.00546 -0.00554 -1.05318 D17 1.02075 0.00068 0.00191 -0.00482 -0.00291 1.01784 D18 -1.02715 0.00025 0.00070 -0.00660 -0.00590 -1.03306 D19 1.05032 0.00029 0.00075 -0.00692 -0.00618 1.04414 D20 3.11872 0.00068 0.00274 -0.00629 -0.00356 3.11516 D21 -0.86509 -0.00066 -0.00864 0.00531 -0.00332 -0.86841 D22 1.23591 -0.00088 -0.01039 0.00548 -0.00490 1.23101 D23 -2.95933 -0.00079 -0.01032 0.00632 -0.00399 -2.96332 D24 -3.13029 0.00061 -0.01124 0.00556 -0.00569 -3.13598 D25 -1.02929 0.00040 -0.01299 0.00573 -0.00727 -1.03656 D26 1.05866 0.00048 -0.01292 0.00657 -0.00636 1.05229 D27 1.05764 0.00022 -0.01095 0.00718 -0.00377 1.05387 D28 -3.12454 0.00000 -0.01269 0.00735 -0.00535 -3.12990 D29 -1.03660 0.00009 -0.01263 0.00819 -0.00445 -1.04104 Item Value Threshold Converged? Maximum Force 0.003460 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.250391 0.001800 NO RMS Displacement 0.050309 0.001200 NO Predicted change in Energy=-1.377803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201489 0.043222 0.067987 2 6 0 -0.141199 -0.006930 1.545204 3 8 0 0.999117 0.019727 2.266474 4 6 0 1.101305 0.022488 3.724807 5 6 0 -0.191823 -0.014124 4.533412 6 1 0 -0.809326 -0.880521 4.295451 7 1 0 0.096282 -0.071054 5.591125 8 1 0 -0.797444 0.884011 4.390264 9 6 0 1.970448 1.228545 4.072027 10 1 0 2.886148 1.230417 3.473198 11 1 0 1.430839 2.164148 3.882604 12 1 0 2.248665 1.203511 5.131503 13 1 0 1.668049 -0.893667 3.937792 14 8 0 -1.270018 -0.067692 1.980358 15 1 0 -0.715654 0.027489 -0.522269 16 1 0 0.772334 0.950747 -0.154875 17 1 0 0.832172 -0.810696 -0.200893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517274 0.000000 3 O 2.338826 1.349541 0.000000 4 C 3.765957 2.509054 1.461912 0.000000 5 C 4.483080 2.988645 2.560956 1.525570 0.000000 6 H 4.443703 2.961995 2.863156 2.188966 1.090220 7 H 5.525322 4.053392 3.446253 2.121784 1.097727 8 H 4.515182 3.052671 2.912920 2.188675 1.092663 9 C 4.535035 3.517142 2.380073 1.526612 2.536242 10 H 4.495808 3.796448 2.546142 2.169807 3.485232 11 H 4.534416 3.556448 2.719706 2.172602 2.793108 12 H 5.583583 4.476400 3.342321 2.165651 2.792192 13 H 4.243106 3.127964 2.018679 1.098136 2.141842 14 O 2.415532 1.211315 2.288772 2.945235 2.771905 15 H 1.090779 2.146072 3.273772 4.619417 5.082916 16 H 1.095049 2.154520 2.604066 4.002727 4.882685 17 H 1.095096 2.154610 2.608711 4.022157 4.908843 6 7 8 9 10 6 H 0.000000 7 H 1.775989 0.000000 8 H 1.767117 1.775658 0.000000 9 C 3.496459 2.740277 2.807348 0.000000 10 H 4.334592 3.736682 3.811804 1.094123 0.000000 11 H 3.802472 3.113875 2.619487 1.096545 1.776905 12 H 3.793875 2.543329 3.151237 1.095683 1.776818 13 H 2.503095 2.425007 3.073032 2.147847 2.492256 14 O 2.496514 3.860626 2.633764 4.068899 4.602975 15 H 4.903435 6.167863 4.987313 5.455752 5.512147 16 H 5.065629 5.875172 4.809048 4.402199 4.208247 17 H 4.787118 5.885243 5.158139 4.869499 4.678024 11 12 13 14 15 11 H 0.000000 12 H 1.775221 0.000000 13 H 3.067498 2.481979 0.000000 14 O 3.986763 4.891504 3.625745 0.000000 15 H 5.345619 6.491175 5.140302 2.565057 0.000000 16 H 4.266991 5.494473 4.577564 3.125322 1.789271 17 H 5.087538 5.873494 4.223066 3.119153 1.789302 16 17 16 H 0.000000 17 H 1.763060 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.476952 -0.716338 0.010348 2 6 0 1.228798 0.146268 0.022277 3 8 0 0.167978 -0.603007 -0.344478 4 6 0 -1.221511 -0.155778 -0.425055 5 6 0 -1.528188 1.296171 -0.071280 6 1 0 -0.968262 2.003014 -0.684008 7 1 0 -2.599789 1.448336 -0.254369 8 1 0 -1.323831 1.520587 0.978381 9 6 0 -2.019024 -1.142280 0.424259 10 1 0 -1.773902 -2.173218 0.151887 11 1 0 -1.799685 -1.004055 1.489715 12 1 0 -3.093668 -0.989887 0.274470 13 1 0 -1.474845 -0.314876 -1.481658 14 8 0 1.216803 1.322071 0.313185 15 1 0 3.338728 -0.119091 0.311074 16 1 0 2.354699 -1.563869 0.692900 17 1 0 2.640149 -1.127708 -0.991339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672574 1.8194054 1.4133954 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.2138574761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003948 -0.000174 0.001895 Ang= -0.50 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=32079007. 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) = -347.015025296 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0094 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 0.000686186 0.000188564 0.000256399 2 6 -0.002063684 -0.000757982 -0.001016013 3 8 0.000002312 0.000976015 -0.000335214 4 6 0.001837567 -0.001370136 0.000378041 5 6 -0.000909612 -0.000015718 0.001202065 6 1 0.000169057 0.000049312 -0.000087139 7 1 -0.000166023 0.000132469 0.000001886 8 1 0.000228799 -0.000082211 -0.000366938 9 6 0.000062266 0.000888976 0.000210704 10 1 0.000077344 -0.000039281 0.000006704 11 1 -0.000097608 -0.000500965 -0.000189328 12 1 -0.000034382 -0.000149950 0.000050830 13 1 -0.000403255 0.000413608 -0.000150955 14 8 0.000842841 0.000431328 -0.000366610 15 1 -0.000104741 -0.000106781 0.000544762 16 1 -0.000047718 -0.000052544 -0.000079618 17 1 -0.000079351 -0.000004705 -0.000059578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063684 RMS 0.000599772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107737 RMS 0.000357377 Search for a local minimum. Step number 8 out of a maximum of 83 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 5 4 6 7 8 DE= -8.58D-05 DEPred=-1.38D-04 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.1718D-01 4.5431D-01 Trust test= 6.23D-01 RLast= 1.51D-01 DXMaxT set to 4.86D-01 ITU= 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00235 0.00240 0.00251 0.00372 0.00747 Eigenvalues --- 0.04358 0.04949 0.05216 0.05358 0.05536 Eigenvalues --- 0.05560 0.05879 0.07183 0.07232 0.07657 Eigenvalues --- 0.15402 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.16055 0.16222 0.16433 0.16642 0.18391 Eigenvalues --- 0.20925 0.24427 0.25702 0.28399 0.28697 Eigenvalues --- 0.29421 0.30398 0.33638 0.34691 0.34797 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34823 Eigenvalues --- 0.34848 0.34912 0.35130 0.49328 0.81997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.08367702D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75747 0.24253 Iteration 1 RMS(Cart)= 0.02501041 RMS(Int)= 0.00028264 Iteration 2 RMS(Cart)= 0.00044007 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86723 -0.00054 0.00031 -0.00138 -0.00107 2.86616 R2 2.06127 -0.00021 0.00020 -0.00066 -0.00046 2.06082 R3 2.06934 -0.00005 -0.00006 -0.00009 -0.00014 2.06920 R4 2.06943 -0.00002 -0.00004 -0.00005 -0.00009 2.06934 R5 2.55026 0.00103 -0.00070 0.00286 0.00216 2.55242 R6 2.28905 -0.00094 -0.00014 -0.00036 -0.00051 2.28855 R7 2.76261 0.00111 -0.00068 0.00283 0.00215 2.76477 R8 2.88291 0.00098 -0.00017 0.00297 0.00280 2.88571 R9 2.88488 0.00018 -0.00058 0.00160 0.00103 2.88590 R10 2.07518 -0.00058 0.00020 -0.00175 -0.00155 2.07362 R11 2.06022 -0.00012 -0.00023 0.00042 0.00019 2.06041 R12 2.07440 -0.00005 -0.00005 -0.00015 -0.00021 2.07420 R13 2.06483 -0.00014 0.00027 -0.00084 -0.00058 2.06426 R14 2.06759 0.00006 0.00002 0.00009 0.00010 2.06770 R15 2.07217 -0.00035 0.00016 -0.00111 -0.00096 2.07121 R16 2.07054 0.00004 -0.00014 0.00041 0.00027 2.07081 A1 1.91396 -0.00085 0.00077 -0.00570 -0.00494 1.90902 A2 1.92120 0.00030 -0.00019 0.00206 0.00186 1.92306 A3 1.92128 0.00019 -0.00025 0.00175 0.00150 1.92278 A4 1.91786 0.00024 0.00001 0.00070 0.00071 1.91857 A5 1.91785 0.00017 -0.00019 0.00035 0.00016 1.91801 A6 1.87134 -0.00002 -0.00017 0.00103 0.00086 1.87220 A7 1.90588 -0.00035 -0.00065 -0.00030 -0.00095 1.90493 A8 2.16747 0.00012 -0.00016 0.00146 0.00129 2.16876 A9 2.20982 0.00023 0.00081 -0.00113 -0.00032 2.20950 A10 2.20464 0.00109 0.00201 0.00007 0.00208 2.20672 A11 2.05945 -0.00008 0.00106 -0.00370 -0.00262 2.05683 A12 1.84230 0.00007 -0.00199 0.00380 0.00181 1.84410 A13 1.80079 0.00010 0.00087 -0.00111 -0.00023 1.80056 A14 1.96166 -0.00027 -0.00061 -0.00042 -0.00103 1.96063 A15 1.89087 0.00006 0.00063 -0.00014 0.00049 1.89136 A16 1.89775 0.00018 0.00009 0.00191 0.00200 1.89975 A17 1.96436 -0.00018 0.00007 -0.00137 -0.00131 1.96306 A18 1.86449 0.00040 -0.00042 0.00360 0.00318 1.86767 A19 1.96129 -0.00056 0.00032 -0.00392 -0.00361 1.95768 A20 1.89416 0.00002 0.00024 0.00030 0.00054 1.89469 A21 1.88671 0.00024 0.00021 -0.00019 0.00001 1.88673 A22 1.89055 0.00010 -0.00045 0.00188 0.00143 1.89198 A23 1.93195 0.00011 0.00032 0.00027 0.00058 1.93253 A24 1.93330 -0.00055 0.00037 -0.00411 -0.00374 1.92955 A25 1.92457 -0.00012 -0.00062 0.00107 0.00044 1.92501 A26 1.89214 0.00019 -0.00005 0.00073 0.00067 1.89281 A27 1.89310 0.00005 0.00003 0.00039 0.00042 1.89352 A28 1.88755 0.00034 -0.00004 0.00178 0.00174 1.88929 D1 -3.13629 0.00001 -0.00114 0.00144 0.00030 -3.13599 D2 0.01107 -0.00013 -0.00320 -0.00215 -0.00535 0.00573 D3 -1.02431 -0.00005 -0.00076 -0.00004 -0.00080 -1.02511 D4 2.12305 -0.00020 -0.00282 -0.00363 -0.00645 2.11660 D5 1.03488 0.00022 -0.00124 0.00354 0.00231 1.03719 D6 -2.10094 0.00008 -0.00329 -0.00004 -0.00334 -2.10428 D7 3.11187 0.00031 0.02373 0.01506 0.03879 -3.13252 D8 -0.03567 0.00046 0.02585 0.01877 0.04461 0.00894 D9 0.00506 -0.00008 -0.00266 0.01034 0.00769 0.01274 D10 -2.20412 0.00028 -0.00089 0.01035 0.00946 -2.19466 D11 2.08848 0.00002 -0.00060 0.00724 0.00664 2.09513 D12 1.00254 0.00005 0.00374 0.00830 0.01204 1.01458 D13 3.07974 0.00022 0.00381 0.01019 0.01399 3.09373 D14 -1.13243 0.00028 0.00317 0.01253 0.01569 -1.11674 D15 -3.13038 -0.00017 0.00128 0.01018 0.01146 -3.11893 D16 -1.05318 0.00001 0.00134 0.01206 0.01341 -1.03978 D17 1.01784 0.00006 0.00071 0.01440 0.01511 1.03294 D18 -1.03306 -0.00007 0.00143 0.01220 0.01364 -1.01942 D19 1.04414 0.00011 0.00150 0.01409 0.01559 1.05973 D20 3.11516 0.00016 0.00086 0.01643 0.01729 3.13245 D21 -0.86841 -0.00016 0.00081 -0.01099 -0.01019 -0.87859 D22 1.23101 -0.00020 0.00119 -0.01261 -0.01143 1.21959 D23 -2.96332 -0.00021 0.00097 -0.01234 -0.01137 -2.97469 D24 -3.13598 0.00009 0.00138 -0.00884 -0.00746 3.13975 D25 -1.03656 0.00004 0.00176 -0.01046 -0.00870 -1.04526 D26 1.05229 0.00004 0.00154 -0.01019 -0.00864 1.04365 D27 1.05387 0.00006 0.00092 -0.00968 -0.00876 1.04510 D28 -3.12990 0.00002 0.00130 -0.01130 -0.01000 -3.13990 D29 -1.04104 0.00001 0.00108 -0.01103 -0.00995 -1.05099 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.130853 0.001800 NO RMS Displacement 0.025060 0.001200 NO Predicted change in Energy=-3.873262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199412 0.031076 0.065082 2 6 0 -0.143617 0.021441 1.542458 3 8 0 0.998945 0.038307 2.262609 4 6 0 1.106742 0.025467 3.721626 5 6 0 -0.186458 -0.027698 4.531996 6 1 0 -0.792662 -0.901797 4.292690 7 1 0 0.099745 -0.080188 5.590342 8 1 0 -0.801894 0.862731 4.384949 9 6 0 1.968187 1.233884 4.081960 10 1 0 2.887258 1.245083 3.488319 11 1 0 1.422301 2.165487 3.893747 12 1 0 2.240181 1.203929 5.143070 13 1 0 1.678189 -0.889636 3.921958 14 8 0 -1.272647 0.001552 1.980100 15 1 0 -0.720782 0.023274 -0.520116 16 1 0 0.789900 0.920057 -0.179870 17 1 0 0.808583 -0.843350 -0.186755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516708 0.000000 3 O 2.338467 1.350684 0.000000 4 C 3.767439 2.512406 1.463051 0.000000 5 C 4.483935 2.990248 2.561183 1.527053 0.000000 6 H 4.441524 2.972777 2.866161 2.189444 1.090322 7 H 5.527279 4.056466 3.449118 2.125395 1.097617 8 H 4.511709 3.036585 2.902934 2.187212 1.092358 9 C 4.550893 3.518352 2.383039 1.527155 2.537048 10 H 4.518505 3.803929 2.554291 2.170745 3.486683 11 H 4.550807 3.546490 2.713805 2.169998 2.793837 12 H 5.596989 4.477184 3.346103 2.166555 2.789067 13 H 4.232019 3.132261 2.018883 1.097314 2.142893 14 O 2.415600 1.211047 2.289387 2.948724 2.773596 15 H 1.090538 2.141806 3.271275 4.618682 5.080545 16 H 1.094972 2.155314 2.605165 4.015266 4.904406 17 H 1.095049 2.155163 2.610160 4.014870 4.891013 6 7 8 9 10 6 H 0.000000 7 H 1.776326 0.000000 8 H 1.766962 1.776238 0.000000 9 C 3.496831 2.737349 2.811211 0.000000 10 H 4.335657 3.734310 3.815754 1.094178 0.000000 11 H 3.804399 3.109767 2.624023 1.096039 1.776968 12 H 3.788848 2.535839 3.153631 1.095825 1.777246 13 H 2.498539 2.435200 3.071801 2.149194 2.491368 14 O 2.528734 3.863157 2.597409 4.054561 4.596292 15 H 4.901430 6.166171 4.977040 5.465824 5.529767 16 H 5.082071 5.896792 4.834736 4.432838 4.237944 17 H 4.757397 5.870240 5.138562 4.886871 4.710479 11 12 13 14 15 11 H 0.000000 12 H 1.776044 0.000000 13 H 3.065950 2.487964 0.000000 14 O 3.950621 4.877505 3.643139 0.000000 15 H 5.353883 6.498686 5.130349 2.560489 0.000000 16 H 4.306435 5.524273 4.570453 3.124616 1.789454 17 H 5.106882 5.886243 4.199985 3.121000 1.789168 16 17 16 H 0.000000 17 H 1.763520 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.484296 -0.705436 -0.014060 2 6 0 1.229179 0.144833 0.032048 3 8 0 0.169535 -0.609458 -0.332024 4 6 0 -1.221124 -0.165281 -0.428422 5 6 0 -1.527439 1.295401 -0.105204 6 1 0 -0.972400 1.987737 -0.738768 7 1 0 -2.600559 1.444894 -0.280783 8 1 0 -1.311011 1.541065 0.936935 9 6 0 -2.023805 -1.132333 0.439169 10 1 0 -1.785788 -2.169581 0.184824 11 1 0 -1.798707 -0.974952 1.500236 12 1 0 -3.097939 -0.975453 0.289315 13 1 0 -1.468556 -0.345471 -1.482181 14 8 0 1.208686 1.313542 0.348807 15 1 0 3.341707 -0.101461 0.284827 16 1 0 2.382474 -1.565951 0.655351 17 1 0 2.638371 -1.096597 -1.025192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5778584 1.8123952 1.4146812 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1263979698 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002079 0.000082 -0.000424 Ang= 0.24 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=32079007. 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) = -347.015068440 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0094 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 0.000173211 0.000082003 0.000105081 2 6 -0.000809388 -0.000052386 -0.000001496 3 8 0.000037955 -0.000131353 -0.000039770 4 6 0.000728358 -0.000284817 0.000416224 5 6 -0.000366324 0.000529136 0.000411802 6 1 -0.000018515 -0.000079339 -0.000115248 7 1 0.000002664 -0.000150428 -0.000074278 8 1 0.000127081 -0.000175638 -0.000045125 9 6 -0.000177897 0.000308101 -0.000089761 10 1 0.000027050 0.000000192 -0.000016450 11 1 -0.000037785 -0.000085679 -0.000051583 12 1 -0.000067556 -0.000138334 -0.000083657 13 1 -0.000054953 0.000098316 -0.000146506 14 8 0.000625099 0.000085283 -0.000388533 15 1 -0.000079356 0.000004351 0.000073692 16 1 -0.000050638 -0.000022939 0.000013189 17 1 -0.000059006 0.000013532 0.000032419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809388 RMS 0.000241411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726247 RMS 0.000140827 Search for a local minimum. Step number 9 out of a maximum of 83 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 5 4 6 7 8 9 DE= -4.31D-05 DEPred=-3.87D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-02 DXNew= 8.1718D-01 2.4368D-01 Trust test= 1.11D+00 RLast= 8.12D-02 DXMaxT set to 4.86D-01 ITU= 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00236 0.00238 0.00282 0.00324 0.00859 Eigenvalues --- 0.04118 0.05007 0.05166 0.05289 0.05549 Eigenvalues --- 0.05565 0.05913 0.07161 0.07210 0.07557 Eigenvalues --- 0.14480 0.15938 0.16000 0.16000 0.16012 Eigenvalues --- 0.16055 0.16230 0.16619 0.16678 0.18395 Eigenvalues --- 0.20876 0.24274 0.26025 0.27733 0.28510 Eigenvalues --- 0.29173 0.31076 0.33839 0.34644 0.34785 Eigenvalues --- 0.34811 0.34813 0.34813 0.34839 0.34842 Eigenvalues --- 0.34893 0.35142 0.35206 0.55673 0.81550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.66526653D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09915 -0.10228 0.00312 Iteration 1 RMS(Cart)= 0.02497503 RMS(Int)= 0.00035240 Iteration 2 RMS(Cart)= 0.00042428 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86616 -0.00022 -0.00010 -0.00082 -0.00092 2.86524 R2 2.06082 0.00002 -0.00004 -0.00006 -0.00010 2.06072 R3 2.06920 -0.00005 -0.00002 -0.00020 -0.00022 2.06898 R4 2.06934 -0.00005 -0.00001 -0.00016 -0.00017 2.06918 R5 2.55242 0.00024 0.00021 0.00126 0.00147 2.55389 R6 2.28855 -0.00073 -0.00005 -0.00068 -0.00073 2.28782 R7 2.76477 0.00022 0.00020 0.00130 0.00150 2.76627 R8 2.88571 0.00031 0.00028 0.00186 0.00214 2.88785 R9 2.88590 -0.00014 0.00009 -0.00009 0.00000 2.88591 R10 2.07362 -0.00014 -0.00015 -0.00089 -0.00104 2.07258 R11 2.06041 0.00010 0.00002 0.00045 0.00046 2.06087 R12 2.07420 -0.00007 -0.00002 -0.00024 -0.00026 2.07393 R13 2.06426 -0.00020 -0.00005 -0.00082 -0.00088 2.06338 R14 2.06770 0.00003 0.00001 0.00009 0.00010 2.06780 R15 2.07121 -0.00005 -0.00009 -0.00044 -0.00053 2.07068 R16 2.07081 -0.00009 0.00002 -0.00014 -0.00011 2.07069 A1 1.90902 -0.00016 -0.00048 -0.00232 -0.00280 1.90622 A2 1.92306 0.00003 0.00018 0.00071 0.00089 1.92396 A3 1.92278 -0.00002 0.00015 0.00054 0.00069 1.92346 A4 1.91857 0.00005 0.00007 0.00031 0.00038 1.91895 A5 1.91801 0.00006 0.00001 0.00014 0.00015 1.91816 A6 1.87220 0.00004 0.00008 0.00069 0.00078 1.87298 A7 1.90493 -0.00007 -0.00010 -0.00020 -0.00030 1.90463 A8 2.16876 -0.00012 0.00013 0.00015 0.00027 2.16903 A9 2.20950 0.00019 -0.00002 0.00005 0.00003 2.20953 A10 2.20672 0.00039 0.00023 0.00033 0.00056 2.20728 A11 2.05683 0.00005 -0.00025 -0.00229 -0.00254 2.05429 A12 1.84410 -0.00007 0.00015 -0.00004 0.00011 1.84422 A13 1.80056 -0.00004 -0.00001 -0.00093 -0.00094 1.79962 A14 1.96063 -0.00012 -0.00011 -0.00075 -0.00086 1.95977 A15 1.89136 0.00004 0.00006 0.00152 0.00158 1.89294 A16 1.89975 0.00015 0.00020 0.00288 0.00308 1.90284 A17 1.96306 -0.00014 -0.00013 -0.00169 -0.00182 1.96124 A18 1.86767 0.00003 0.00031 0.00149 0.00180 1.86948 A19 1.95768 -0.00004 -0.00035 -0.00115 -0.00150 1.95618 A20 1.89469 0.00002 0.00006 -0.00006 -0.00001 1.89469 A21 1.88673 0.00005 0.00000 -0.00035 -0.00035 1.88638 A22 1.89198 0.00009 0.00014 0.00194 0.00208 1.89406 A23 1.93253 0.00005 0.00006 0.00033 0.00040 1.93293 A24 1.92955 -0.00009 -0.00037 -0.00172 -0.00208 1.92747 A25 1.92501 -0.00019 0.00004 -0.00080 -0.00077 1.92425 A26 1.89281 0.00004 0.00007 0.00056 0.00063 1.89344 A27 1.89352 0.00007 0.00004 0.00042 0.00046 1.89398 A28 1.88929 0.00014 0.00017 0.00128 0.00146 1.89075 D1 -3.13599 0.00004 0.00002 0.00321 0.00322 -3.13277 D2 0.00573 -0.00004 -0.00057 0.00038 -0.00019 0.00553 D3 -1.02511 0.00002 -0.00009 0.00255 0.00246 -1.02265 D4 2.11660 -0.00006 -0.00068 -0.00028 -0.00095 2.11565 D5 1.03719 0.00008 0.00021 0.00418 0.00439 1.04158 D6 -2.10428 0.00000 -0.00037 0.00135 0.00098 -2.10331 D7 -3.13252 -0.00003 0.00415 0.00694 0.01109 -3.12143 D8 0.00894 0.00005 0.00476 0.00985 0.01461 0.02355 D9 0.01274 0.00004 0.00073 0.03514 0.03587 0.04861 D10 -2.19466 0.00022 0.00093 0.03788 0.03881 -2.15586 D11 2.09513 0.00010 0.00065 0.03509 0.03574 2.13087 D12 1.01458 0.00002 0.00124 -0.01327 -0.01203 1.00255 D13 3.09373 -0.00002 0.00144 -0.01337 -0.01193 3.08179 D14 -1.11674 0.00008 0.00160 -0.01070 -0.00911 -1.12585 D15 -3.11893 -0.00014 0.00115 -0.01591 -0.01476 -3.13368 D16 -1.03978 -0.00018 0.00135 -0.01601 -0.01466 -1.05444 D17 1.03294 -0.00008 0.00151 -0.01334 -0.01184 1.02111 D18 -1.01942 0.00000 0.00137 -0.01176 -0.01039 -1.02981 D19 1.05973 -0.00004 0.00157 -0.01186 -0.01029 1.04944 D20 3.13245 0.00007 0.00173 -0.00919 -0.00747 3.12498 D21 -0.87859 -0.00003 -0.00100 -0.00251 -0.00351 -0.88211 D22 1.21959 -0.00001 -0.00112 -0.00271 -0.00383 1.21576 D23 -2.97469 -0.00002 -0.00112 -0.00273 -0.00384 -2.97853 D24 3.13975 0.00004 -0.00072 0.00100 0.00028 3.14003 D25 -1.04526 0.00006 -0.00084 0.00080 -0.00004 -1.04529 D26 1.04365 0.00005 -0.00084 0.00079 -0.00005 1.04360 D27 1.04510 -0.00004 -0.00086 -0.00236 -0.00322 1.04188 D28 -3.13990 -0.00003 -0.00098 -0.00257 -0.00354 3.13974 D29 -1.05099 -0.00003 -0.00097 -0.00258 -0.00355 -1.05454 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.128343 0.001800 NO RMS Displacement 0.025016 0.001200 NO Predicted change in Energy=-1.250711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200069 0.023530 0.066512 2 6 0 -0.141405 0.043920 1.543638 3 8 0 1.002752 0.033173 2.262832 4 6 0 1.112858 0.022524 3.722493 5 6 0 -0.181610 -0.042294 4.532121 6 1 0 -0.783783 -0.916682 4.282778 7 1 0 0.102176 -0.103901 5.590482 8 1 0 -0.799635 0.846555 4.389905 9 6 0 1.959794 1.241677 4.081058 10 1 0 2.879686 1.262396 3.488845 11 1 0 1.401944 2.165001 3.888811 12 1 0 2.229885 1.216909 5.142725 13 1 0 1.692852 -0.886788 3.921604 14 8 0 -1.269485 0.069468 1.982369 15 1 0 -0.722037 0.041259 -0.515353 16 1 0 0.820687 0.888061 -0.190646 17 1 0 0.776636 -0.875188 -0.176007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516220 0.000000 3 O 2.338421 1.351462 0.000000 4 C 3.768207 2.514168 1.463847 0.000000 5 C 4.482374 2.989996 2.560875 1.528184 0.000000 6 H 4.430447 2.972926 2.859041 2.189355 1.090568 7 H 5.526307 4.056861 3.450084 2.127638 1.097478 8 H 4.513148 3.029641 2.904243 2.186800 1.091894 9 C 4.549406 3.505447 2.383770 1.527155 2.537254 10 H 4.519680 3.794141 2.556752 2.171072 3.487432 11 H 4.543168 3.518629 2.710693 2.168280 2.791710 12 H 5.595734 4.466805 3.346770 2.165955 2.788143 13 H 4.233063 3.144112 2.018439 1.096762 2.144647 14 O 2.414996 1.210661 2.289767 2.950558 2.774382 15 H 1.090486 2.139296 3.270057 4.618066 5.077010 16 H 1.094857 2.155444 2.604521 4.018354 4.916776 17 H 1.094961 2.155166 2.612314 4.014628 4.876312 6 7 8 9 10 6 H 0.000000 7 H 1.776408 0.000000 8 H 1.766559 1.777080 0.000000 9 C 3.496630 2.745849 2.804632 0.000000 10 H 4.335864 3.741418 3.810806 1.094233 0.000000 11 H 3.798603 3.119775 2.614641 1.095757 1.777187 12 H 3.791295 2.544046 3.143548 1.095764 1.777534 13 H 2.503011 2.434813 3.071852 2.151057 2.492959 14 O 2.549565 3.863935 2.573102 4.025769 4.572545 15 H 4.893212 6.162923 4.971527 5.455293 5.522426 16 H 5.083595 5.909457 4.858870 4.435094 4.232996 17 H 4.724129 5.856806 5.128020 4.899345 4.735317 11 12 13 14 15 11 H 0.000000 12 H 1.776700 0.000000 13 H 3.065799 2.491000 0.000000 14 O 3.893882 4.852840 3.667493 0.000000 15 H 5.330876 6.489210 5.136103 2.557168 0.000000 16 H 4.313978 5.526194 4.563043 3.124245 1.789556 17 H 5.114344 5.897263 4.198811 3.120508 1.789148 16 17 16 H 0.000000 17 H 1.763860 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.488640 -0.690584 -0.032085 2 6 0 1.225859 0.145662 0.038626 3 8 0 0.171941 -0.610907 -0.339937 4 6 0 -1.222545 -0.175639 -0.433737 5 6 0 -1.530570 1.291087 -0.135099 6 1 0 -0.972894 1.971817 -0.779258 7 1 0 -2.602917 1.439130 -0.315688 8 1 0 -1.314205 1.552893 0.902628 9 6 0 -2.012735 -1.127352 0.461833 10 1 0 -1.774593 -2.169002 0.226035 11 1 0 -1.774919 -0.946656 1.516098 12 1 0 -3.088699 -0.975747 0.320356 13 1 0 -1.476183 -0.377349 -1.481529 14 8 0 1.194337 1.304890 0.386330 15 1 0 3.338843 -0.084089 0.281730 16 1 0 2.397639 -1.569274 0.614702 17 1 0 2.645801 -1.052628 -1.053440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5750052 1.8109413 1.4216698 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.1970232234 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001340 -0.000222 -0.001761 Ang= 0.25 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=32079007. 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) = -347.015102363 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0094 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 -0.000150963 -0.000025475 -0.000032711 2 6 0.000301739 0.000449000 0.000414287 3 8 -0.000151320 -0.001195221 -0.000024735 4 6 -0.000333859 0.001041577 0.000053296 5 6 0.000194603 0.000234794 -0.000106107 6 1 -0.000067054 -0.000165957 -0.000003567 7 1 0.000079540 -0.000204234 -0.000054672 8 1 0.000030316 -0.000134739 0.000088544 9 6 -0.000099946 -0.000166853 0.000069734 10 1 0.000000589 0.000001140 0.000018104 11 1 0.000001325 0.000117827 0.000039972 12 1 0.000000289 0.000036060 -0.000018115 13 1 0.000108436 -0.000028408 -0.000185172 14 8 0.000117111 0.000013787 -0.000162256 15 1 -0.000014211 0.000020986 -0.000165998 16 1 -0.000007702 0.000006318 0.000038718 17 1 -0.000008893 -0.000000602 0.000030677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195221 RMS 0.000263175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446330 RMS 0.000127183 Search for a local minimum. Step number 10 out of a maximum of 83 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 5 4 6 7 8 9 10 DE= -3.39D-05 DEPred=-1.25D-05 R= 2.71D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 8.1718D-01 2.2844D-01 Trust test= 2.71D+00 RLast= 7.61D-02 DXMaxT set to 4.86D-01 ITU= 1 1 1 1 0 -1 1 1 0 0 Eigenvalues --- -0.01955 0.00075 0.00237 0.00246 0.00571 Eigenvalues --- 0.02157 0.04642 0.05156 0.05191 0.05527 Eigenvalues --- 0.05561 0.05778 0.07133 0.07225 0.07555 Eigenvalues --- 0.13914 0.15861 0.15982 0.15994 0.16000 Eigenvalues --- 0.16016 0.16049 0.16256 0.16620 0.18012 Eigenvalues --- 0.20664 0.24109 0.25561 0.26939 0.28431 Eigenvalues --- 0.28560 0.29700 0.33467 0.34355 0.34722 Eigenvalues --- 0.34767 0.34803 0.34811 0.34813 0.34814 Eigenvalues --- 0.34842 0.34879 0.34966 0.48027 0.78488 Use linear search instead of GDIIS. RFO step: Lambda=-1.95788634D-02 EMin=-1.95529145D-02 I= 1 Eig= -1.96D-02 Dot1= -4.28D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.28D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.18D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17987824 RMS(Int)= 0.02301672 Iteration 2 RMS(Cart)= 0.05374535 RMS(Int)= 0.00177524 Iteration 3 RMS(Cart)= 0.00208512 RMS(Int)= 0.00117433 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00117433 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 0.00009 0.00000 0.01123 0.01123 2.87647 R2 2.06072 0.00010 0.00000 -0.00310 -0.00310 2.05762 R3 2.06898 -0.00001 0.00000 0.00467 0.00467 2.07365 R4 2.06918 -0.00001 0.00000 0.00500 0.00500 2.07418 R5 2.55389 -0.00028 0.00000 -0.01665 -0.01665 2.53724 R6 2.28782 -0.00017 0.00000 0.01882 0.01882 2.30664 R7 2.76627 -0.00011 0.00000 0.00544 0.00544 2.77171 R8 2.88785 -0.00022 0.00000 -0.03415 -0.03415 2.85370 R9 2.88591 -0.00004 0.00000 0.02074 0.02074 2.90665 R10 2.07258 0.00005 0.00000 0.00533 0.00533 2.07791 R11 2.06087 0.00017 0.00000 0.00101 0.00101 2.06188 R12 2.07393 -0.00002 0.00000 0.00593 0.00593 2.07987 R13 2.06338 -0.00013 0.00000 0.00546 0.00546 2.06884 R14 2.06780 -0.00001 0.00000 -0.00279 -0.00279 2.06501 R15 2.07068 0.00009 0.00000 0.00403 0.00403 2.07471 R16 2.07069 -0.00002 0.00000 0.00949 0.00949 2.08018 A1 1.90622 0.00023 0.00000 0.02795 0.02790 1.93412 A2 1.92396 -0.00009 0.00000 -0.00726 -0.00731 1.91665 A3 1.92346 -0.00008 0.00000 -0.00402 -0.00408 1.91938 A4 1.91895 -0.00005 0.00000 -0.00300 -0.00302 1.91592 A5 1.91816 -0.00004 0.00000 -0.00539 -0.00545 1.91271 A6 1.87298 0.00003 0.00000 -0.00914 -0.00921 1.86377 A7 1.90463 0.00004 0.00000 0.01919 0.01917 1.92379 A8 2.16903 -0.00015 0.00000 0.00290 0.00288 2.17191 A9 2.20953 0.00011 0.00000 -0.02206 -0.02208 2.18745 A10 2.20728 0.00017 0.00000 -0.06424 -0.06424 2.14305 A11 2.05429 0.00009 0.00000 0.01035 0.00358 2.05787 A12 1.84422 0.00017 0.00000 0.09067 0.08789 1.93211 A13 1.79962 -0.00021 0.00000 -0.04638 -0.04540 1.75422 A14 1.95977 -0.00005 0.00000 0.04145 0.03756 1.99733 A15 1.89294 -0.00005 0.00000 -0.06239 -0.06243 1.83050 A16 1.90284 0.00004 0.00000 -0.04503 -0.04304 1.85979 A17 1.96124 -0.00003 0.00000 0.02002 0.01983 1.98106 A18 1.86948 -0.00015 0.00000 -0.01711 -0.01700 1.85248 A19 1.95618 0.00018 0.00000 0.01675 0.01655 1.97273 A20 1.89469 -0.00003 0.00000 -0.01154 -0.01143 1.88326 A21 1.88638 -0.00003 0.00000 -0.00110 -0.00151 1.88487 A22 1.89406 0.00006 0.00000 -0.00893 -0.00884 1.88522 A23 1.93293 -0.00001 0.00000 -0.01471 -0.01460 1.91833 A24 1.92747 0.00011 0.00000 0.01841 0.01822 1.94568 A25 1.92425 0.00002 0.00000 0.04026 0.04009 1.96434 A26 1.89344 -0.00003 0.00000 -0.00509 -0.00501 1.88844 A27 1.89398 -0.00002 0.00000 -0.01206 -0.01194 1.88204 A28 1.89075 -0.00007 0.00000 -0.02835 -0.02879 1.86196 D1 -3.13277 0.00002 0.00000 -0.00446 -0.00447 -3.13724 D2 0.00553 0.00001 0.00000 0.00725 0.00729 0.01282 D3 -1.02265 0.00004 0.00000 0.00512 0.00508 -1.01757 D4 2.11565 0.00003 0.00000 0.01683 0.01684 2.13249 D5 1.04158 -0.00002 0.00000 -0.01307 -0.01309 1.02849 D6 -2.10331 -0.00003 0.00000 -0.00137 -0.00133 -2.10464 D7 -3.12143 0.00003 0.00000 0.14324 0.14316 -2.97828 D8 0.02355 0.00005 0.00000 0.13113 0.13121 0.15476 D9 0.04861 0.00045 0.00000 0.34242 0.34282 0.39144 D10 -2.15586 0.00031 0.00000 0.20123 0.20023 -1.95563 D11 2.13087 0.00028 0.00000 0.23553 0.23613 2.36700 D12 1.00255 -0.00014 0.00000 -0.04513 -0.04432 0.95823 D13 3.08179 -0.00029 0.00000 -0.05865 -0.05798 3.02381 D14 -1.12585 -0.00021 0.00000 -0.07076 -0.07021 -1.19606 D15 -3.13368 0.00012 0.00000 0.12754 0.12739 -3.00629 D16 -1.05444 -0.00002 0.00000 0.11402 0.11372 -0.94072 D17 1.02111 0.00006 0.00000 0.10190 0.10149 1.12260 D18 -1.02981 0.00011 0.00000 0.05534 0.05508 -0.97472 D19 1.04944 -0.00003 0.00000 0.04181 0.04142 1.09086 D20 3.12498 0.00004 0.00000 0.02970 0.02919 -3.12902 D21 -0.88211 0.00011 0.00000 0.03593 0.03804 -0.84407 D22 1.21576 0.00013 0.00000 0.03203 0.03401 1.24977 D23 -2.97853 0.00012 0.00000 0.03426 0.03652 -2.94202 D24 3.14003 -0.00011 0.00000 -0.07571 -0.07741 3.06262 D25 -1.04529 -0.00008 0.00000 -0.07961 -0.08144 -1.12673 D26 1.04360 -0.00009 0.00000 -0.07738 -0.07894 0.96467 D27 1.04188 -0.00004 0.00000 0.00655 0.00613 1.04801 D28 3.13974 -0.00002 0.00000 0.00265 0.00210 -3.14134 D29 -1.05454 -0.00002 0.00000 0.00488 0.00461 -1.04994 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 1.045699 0.001800 NO RMS Displacement 0.218535 0.001200 NO Predicted change in Energy=-3.983138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135269 -0.070314 0.061330 2 6 0 -0.074573 0.250884 1.534346 3 8 0 1.063881 0.055505 2.218790 4 6 0 1.125464 0.088422 3.683854 5 6 0 -0.150624 -0.164329 4.450771 6 1 0 -0.637747 -1.104441 4.187324 7 1 0 0.135732 -0.217462 5.512154 8 1 0 -0.884577 0.640120 4.337959 9 6 0 1.927195 1.308898 4.167087 10 1 0 2.869813 1.375983 3.618373 11 1 0 1.371679 2.242726 4.009830 12 1 0 2.164910 1.259600 5.240766 13 1 0 1.751296 -0.794559 3.878179 14 8 0 -1.132740 0.622828 2.015866 15 1 0 -0.781583 0.089197 -0.503933 16 1 0 0.936774 0.558772 -0.346067 17 1 0 0.461216 -1.112211 -0.052462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522162 0.000000 3 O 2.352187 1.342652 0.000000 4 C 3.758771 2.467158 1.466727 0.000000 5 C 4.399745 2.946815 2.550508 1.510114 0.000000 6 H 4.323285 3.031891 2.848884 2.187537 1.091102 7 H 5.452810 4.010802 3.432524 2.101385 1.100617 8 H 4.453578 2.944122 2.937540 2.184602 1.094783 9 C 4.687266 3.472433 2.472279 1.538131 2.562851 10 H 4.714028 3.778680 2.638917 2.169067 3.491201 11 H 4.740202 3.491002 2.843677 2.192693 2.881969 12 H 5.719674 4.446385 3.434305 2.208185 2.830789 13 H 4.207661 3.149651 1.987139 1.099583 2.083831 14 O 2.430741 1.220623 2.277757 2.857842 2.740972 15 H 1.088845 2.163467 3.289391 4.601564 5.001147 16 H 1.097329 2.157214 2.616854 4.061662 4.971414 17 H 1.097606 2.159412 2.623995 3.980302 4.642406 6 7 8 9 10 6 H 0.000000 7 H 1.772054 0.000000 8 H 1.768363 1.776291 0.000000 9 C 3.521866 2.710779 2.895259 0.000000 10 H 4.333495 3.687909 3.892909 1.092755 0.000000 11 H 3.908045 3.136410 2.786881 1.097890 1.774510 12 H 3.814881 2.524467 3.240091 1.100784 1.772735 13 H 2.428811 2.369170 3.036038 2.130478 2.455571 14 O 2.818458 3.813022 2.335380 3.802847 4.376722 15 H 4.842866 6.093342 4.874222 5.535664 5.655256 16 H 5.079077 5.963469 5.026334 4.681045 4.485673 17 H 4.379904 5.645482 4.915039 5.080891 5.046531 11 12 13 14 15 11 H 0.000000 12 H 1.763790 0.000000 13 H 3.063746 2.499457 0.000000 14 O 3.587767 4.656174 3.714143 0.000000 15 H 5.445023 6.561496 5.138036 2.599511 0.000000 16 H 4.690275 5.763001 4.509901 3.140974 1.788343 17 H 5.346659 6.045355 4.149114 3.135129 1.786549 16 17 16 H 0.000000 17 H 1.761971 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.547236 -0.544841 -0.174949 2 6 0 1.199117 0.097067 0.120867 3 8 0 0.205889 -0.663459 -0.366793 4 6 0 -1.189218 -0.213230 -0.414332 5 6 0 -1.453202 1.273491 -0.393865 6 1 0 -0.929921 1.819271 -1.180506 7 1 0 -2.534473 1.394541 -0.559867 8 1 0 -1.203545 1.739639 0.564743 9 6 0 -2.056735 -1.027051 0.560838 10 1 0 -1.863680 -2.094481 0.428785 11 1 0 -1.840471 -0.766090 1.605104 12 1 0 -3.133878 -0.858030 0.409446 13 1 0 -1.469690 -0.535898 -1.427398 14 8 0 1.053223 1.156467 0.709344 15 1 0 3.360008 0.062281 0.220511 16 1 0 2.585726 -1.549124 0.265580 17 1 0 2.673840 -0.668788 -1.258161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6332530 1.7630428 1.4786900 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4959456707 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 4.10D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.004530 0.007034 -0.003008 Ang= 1.02 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=32079007. 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) = -347.013266210 A.U. after 14 cycles NFock= 14 Conv=0.98D-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 0.005184824 -0.000209152 0.002547657 2 6 -0.017186493 0.005143800 0.000467929 3 8 0.002438757 0.001669219 0.005656984 4 6 0.016948647 -0.012123487 0.005635697 5 6 -0.010980465 0.010380586 0.009675186 6 1 0.000754027 -0.001401623 -0.002554358 7 1 -0.000902135 -0.001960645 -0.001502978 8 1 0.002232723 -0.002623662 0.000704051 9 6 -0.006011241 0.005299560 -0.006176059 10 1 0.000866645 0.000473498 -0.000927139 11 1 -0.000246499 -0.000952212 -0.001334458 12 1 -0.002684702 -0.005113543 -0.003690265 13 1 0.002195094 0.001988662 -0.001421080 14 8 0.010776267 -0.002466348 -0.009472364 15 1 -0.001674112 0.001115904 0.001478183 16 1 -0.001094365 -0.000516418 0.000284869 17 1 -0.000616973 0.001295859 0.000628144 ------------------------------------------------------------------- Cartesian Forces: Max 0.017186493 RMS 0.005600001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013831215 RMS 0.003896986 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 11 10 ITU= 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91914. Iteration 1 RMS(Cart)= 0.16820282 RMS(Int)= 0.01842549 Iteration 2 RMS(Cart)= 0.04290652 RMS(Int)= 0.00079268 Iteration 3 RMS(Cart)= 0.00120854 RMS(Int)= 0.00008697 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00008696 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87647 -0.00488 -0.01032 0.00000 -0.01032 2.86615 R2 2.05762 0.00080 0.00285 0.00000 0.00285 2.06047 R3 2.07365 -0.00120 -0.00429 0.00000 -0.00429 2.06936 R4 2.07418 -0.00148 -0.00459 0.00000 -0.00459 2.06958 R5 2.53724 0.00661 0.01530 0.00000 0.01530 2.55255 R6 2.30664 -0.01383 -0.01730 0.00000 -0.01730 2.28934 R7 2.77171 -0.00163 -0.00500 0.00000 -0.00500 2.76671 R8 2.85370 0.00999 0.03139 0.00000 0.03139 2.88509 R9 2.90665 -0.00825 -0.01906 0.00000 -0.01906 2.88758 R10 2.07791 -0.00060 -0.00490 0.00000 -0.00490 2.07301 R11 2.06188 0.00149 -0.00093 0.00000 -0.00093 2.06096 R12 2.07987 -0.00159 -0.00545 0.00000 -0.00545 2.07441 R13 2.06884 -0.00350 -0.00502 0.00000 -0.00502 2.06382 R14 2.06501 0.00124 0.00257 0.00000 0.00257 2.06758 R15 2.07471 -0.00049 -0.00371 0.00000 -0.00371 2.07101 R16 2.08018 -0.00395 -0.00872 0.00000 -0.00872 2.07146 A1 1.93412 -0.00355 -0.02565 0.00000 -0.02564 1.90848 A2 1.91665 0.00089 0.00672 0.00000 0.00672 1.92337 A3 1.91938 -0.00002 0.00375 0.00000 0.00376 1.92314 A4 1.91592 0.00091 0.00278 0.00000 0.00278 1.91870 A5 1.91271 0.00149 0.00501 0.00000 0.00501 1.91772 A6 1.86377 0.00044 0.00847 0.00000 0.00847 1.87224 A7 1.92379 -0.00435 -0.01762 0.00000 -0.01762 1.90618 A8 2.17191 -0.00251 -0.00265 0.00000 -0.00265 2.16926 A9 2.18745 0.00688 0.02029 0.00000 0.02029 2.20774 A10 2.14305 0.01349 0.05904 0.00000 0.05904 2.20209 A11 2.05787 0.00565 -0.00329 0.00000 -0.00277 2.05510 A12 1.93211 -0.00814 -0.08079 0.00000 -0.08059 1.85152 A13 1.75422 0.00051 0.04173 0.00000 0.04166 1.79588 A14 1.99733 -0.00057 -0.03452 0.00000 -0.03426 1.96307 A15 1.83050 0.00087 0.05739 0.00000 0.05740 1.88790 A16 1.85979 0.00253 0.03956 0.00000 0.03943 1.89922 A17 1.98106 -0.00429 -0.01822 0.00000 -0.01821 1.96285 A18 1.85248 0.00179 0.01562 0.00000 0.01562 1.86810 A19 1.97273 0.00124 -0.01521 0.00000 -0.01520 1.95753 A20 1.88326 0.00039 0.01050 0.00000 0.01050 1.89376 A21 1.88487 0.00116 0.00139 0.00000 0.00142 1.88628 A22 1.88522 -0.00016 0.00812 0.00000 0.00811 1.89334 A23 1.91833 0.00167 0.01342 0.00000 0.01341 1.93174 A24 1.94568 -0.00026 -0.01674 0.00000 -0.01673 1.92895 A25 1.96434 -0.00784 -0.03685 0.00000 -0.03683 1.92750 A26 1.88844 -0.00009 0.00460 0.00000 0.00460 1.89303 A27 1.88204 0.00269 0.01097 0.00000 0.01096 1.89300 A28 1.86196 0.00418 0.02646 0.00000 0.02649 1.88845 D1 -3.13724 0.00096 0.00411 0.00000 0.00411 -3.13313 D2 0.01282 -0.00074 -0.00670 0.00000 -0.00670 0.00612 D3 -1.01757 0.00038 -0.00467 0.00000 -0.00466 -1.02223 D4 2.13249 -0.00133 -0.01548 0.00000 -0.01548 2.11701 D5 1.02849 0.00143 0.01203 0.00000 0.01204 1.04052 D6 -2.10464 -0.00028 0.00122 0.00000 0.00122 -2.10342 D7 -2.97828 -0.00022 -0.13158 0.00000 -0.13157 -3.10985 D8 0.15476 0.00145 -0.12060 0.00000 -0.12060 0.03415 D9 0.39144 0.00076 -0.31510 0.00000 -0.31515 0.07629 D10 -1.95563 0.00477 -0.18404 0.00000 -0.18395 -2.13958 D11 2.36700 0.00457 -0.21704 0.00000 -0.21708 2.14992 D12 0.95823 0.00308 0.04073 0.00000 0.04069 0.99892 D13 3.02381 0.00230 0.05329 0.00000 0.05326 3.07707 D14 -1.19606 0.00394 0.06454 0.00000 0.06451 -1.13155 D15 -3.00629 -0.00420 -0.11709 0.00000 -0.11709 -3.12338 D16 -0.94072 -0.00498 -0.10453 0.00000 -0.10452 -1.04523 D17 1.12260 -0.00334 -0.09328 0.00000 -0.09326 1.02933 D18 -0.97472 -0.00087 -0.05063 0.00000 -0.05061 -1.02534 D19 1.09086 -0.00164 -0.03807 0.00000 -0.03804 1.05281 D20 -3.12902 -0.00001 -0.02683 0.00000 -0.02679 3.12738 D21 -0.84407 -0.00003 -0.03496 0.00000 -0.03512 -0.87919 D22 1.24977 0.00081 -0.03126 0.00000 -0.03141 1.21835 D23 -2.94202 0.00057 -0.03356 0.00000 -0.03374 -2.97575 D24 3.06262 0.00063 0.07115 0.00000 0.07129 3.13390 D25 -1.12673 0.00146 0.07486 0.00000 0.07500 -1.05174 D26 0.96467 0.00123 0.07255 0.00000 0.07267 1.03734 D27 1.04801 -0.00176 -0.00563 0.00000 -0.00560 1.04241 D28 -3.14134 -0.00092 -0.00193 0.00000 -0.00189 3.13996 D29 -1.04994 -0.00116 -0.00423 0.00000 -0.00421 -1.05415 Item Value Threshold Converged? Maximum Force 0.013831 0.000450 NO RMS Force 0.003897 0.000300 NO Maximum Displacement 0.959574 0.001800 NO RMS Displacement 0.200841 0.001200 NO Predicted change in Energy=-1.814029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195286 0.016648 0.064732 2 6 0 -0.138348 0.061945 1.543589 3 8 0 1.007252 0.036521 2.258766 4 6 0 1.114349 0.027891 3.718898 5 6 0 -0.179008 -0.053650 4.526030 6 1 0 -0.772185 -0.933692 4.274835 7 1 0 0.105780 -0.115936 5.584346 8 1 0 -0.807088 0.829064 4.387922 9 6 0 1.957829 1.247188 4.088727 10 1 0 2.879469 1.272530 3.499641 11 1 0 1.400067 2.171592 3.900474 12 1 0 2.225689 1.219292 5.151300 13 1 0 1.698456 -0.879458 3.916192 14 8 0 -1.264121 0.115043 1.987960 15 1 0 -0.727788 0.045776 -0.514886 16 1 0 0.832612 0.865207 -0.205292 17 1 0 0.753136 -0.896342 -0.169065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516700 0.000000 3 O 2.339544 1.350750 0.000000 4 C 3.767988 2.510454 1.464080 0.000000 5 C 4.477524 2.984958 2.560436 1.526723 0.000000 6 H 4.423133 2.975356 2.858714 2.189228 1.090611 7 H 5.521931 4.052031 3.448967 2.125510 1.097732 8 H 4.511623 3.020913 2.907449 2.186639 1.092128 9 C 4.562161 3.503781 2.391248 1.528043 2.539584 10 H 4.536593 3.794585 2.563725 2.170909 3.488053 11 H 4.561600 3.517419 2.721771 2.170266 2.799375 12 H 5.607322 4.465837 3.354145 2.169397 2.791758 13 H 4.230398 3.144731 2.015897 1.096990 2.139797 14 O 2.416269 1.211466 2.288807 2.942935 2.765453 15 H 1.090354 2.141266 3.271635 4.617220 5.071674 16 H 1.095057 2.155592 2.605533 4.022405 4.924741 17 H 1.095175 2.155514 2.613269 4.012598 4.860344 6 7 8 9 10 6 H 0.000000 7 H 1.776054 0.000000 8 H 1.766725 1.777015 0.000000 9 C 3.499121 2.743186 2.812313 0.000000 10 H 4.336233 3.737269 3.817906 1.094114 0.000000 11 H 3.808099 3.121440 2.628976 1.095929 1.776967 12 H 3.793518 2.542514 3.151628 1.096170 1.777144 13 H 2.497125 2.429469 3.069092 2.149341 2.489851 14 O 2.563522 3.855382 2.545294 4.009480 4.560076 15 H 4.889044 6.158053 4.965617 5.463440 5.534768 16 H 5.087528 5.916994 4.877246 4.455403 4.252301 17 H 4.698536 5.842075 5.116391 4.916787 4.762846 11 12 13 14 15 11 H 0.000000 12 H 1.775695 0.000000 13 H 3.065647 2.491629 0.000000 14 O 3.871046 4.837857 3.672053 0.000000 15 H 5.342496 6.496601 5.135871 2.560604 0.000000 16 H 4.345797 5.546090 4.558527 3.125602 1.789459 17 H 5.137304 5.911904 4.193238 3.121696 1.788941 16 17 16 H 0.000000 17 H 1.763713 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.494674 -0.680061 -0.044423 2 6 0 1.223592 0.142555 0.045211 3 8 0 0.174879 -0.616127 -0.340957 4 6 0 -1.219889 -0.180347 -0.431773 5 6 0 -1.524387 1.290362 -0.157581 6 1 0 -0.969152 1.960455 -0.814940 7 1 0 -2.597430 1.435620 -0.337839 8 1 0 -1.305763 1.570709 0.875062 9 6 0 -2.016759 -1.120207 0.471874 10 1 0 -1.782287 -2.164690 0.245678 11 1 0 -1.780885 -0.931853 1.525414 12 1 0 -3.092803 -0.967278 0.329291 13 1 0 -1.475415 -0.393455 -1.477086 14 8 0 1.181889 1.296594 0.411417 15 1 0 3.341618 -0.072231 0.275106 16 1 0 2.414323 -1.570334 0.588117 17 1 0 2.650263 -1.024480 -1.072323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5809793 1.8081380 1.4250864 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.2282223545 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000970 0.000460 -0.000354 Ang= 0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.003476 -0.006552 0.002672 Ang= -0.90 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.015120990 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 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 0.000272895 0.000024292 0.000211400 2 6 -0.001172278 0.000484835 0.000394852 3 8 0.000164472 -0.000891524 0.000511521 4 6 0.000940799 -0.000056952 0.000541018 5 6 -0.000522331 0.001257019 0.000662512 6 1 -0.000029688 -0.000247236 -0.000177025 7 1 0.000043370 -0.000354898 -0.000155377 8 1 0.000173043 -0.000403606 0.000177683 9 6 -0.000655207 0.000213949 -0.000509989 10 1 0.000068299 0.000038719 -0.000068788 11 1 -0.000033104 0.000046488 -0.000060274 12 1 -0.000251854 -0.000393045 -0.000309698 13 1 0.000276267 0.000108043 -0.000300797 14 8 0.001055535 0.000093404 -0.001026705 15 1 -0.000168824 0.000056945 -0.000020446 16 1 -0.000078441 -0.000059281 0.000042282 17 1 -0.000082954 0.000082849 0.000087832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257019 RMS 0.000451543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791546 RMS 0.000400494 Search for a local minimum. Step number 12 out of a maximum of 83 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 5 4 6 7 8 9 11 10 12 ITU= 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00892 0.00000 0.00206 0.00237 0.00255 Eigenvalues --- 0.03372 0.04650 0.04908 0.05183 0.05533 Eigenvalues --- 0.05582 0.05710 0.06921 0.07206 0.07365 Eigenvalues --- 0.11427 0.14537 0.15864 0.15959 0.15995 Eigenvalues --- 0.16006 0.16142 0.16428 0.16620 0.18195 Eigenvalues --- 0.20457 0.21191 0.24327 0.26656 0.28228 Eigenvalues --- 0.28484 0.31075 0.32588 0.34110 0.34568 Eigenvalues --- 0.34631 0.34793 0.34811 0.34813 0.34816 Eigenvalues --- 0.34835 0.34864 0.34926 0.43365 0.74700 RFO step: Lambda=-9.05115652D-03 EMin=-8.92474401D-03 I= 1 Eig= -8.92D-03 Dot1= 6.40D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.40D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.55D-05. Quartic linear search produced a step of 0.01470. Iteration 1 RMS(Cart)= 0.09581358 RMS(Int)= 0.02680182 Iteration 2 RMS(Cart)= 0.06972114 RMS(Int)= 0.00274806 Iteration 3 RMS(Cart)= 0.00322179 RMS(Int)= 0.00013747 Iteration 4 RMS(Cart)= 0.00000764 RMS(Int)= 0.00013744 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86615 -0.00032 0.00001 0.00235 0.00237 2.86851 R2 2.06047 0.00015 0.00000 0.00435 0.00435 2.06482 R3 2.06936 -0.00010 0.00001 0.00084 0.00084 2.07020 R4 2.06958 -0.00013 0.00001 0.00023 0.00023 2.06981 R5 2.55255 0.00031 -0.00002 -0.00517 -0.00518 2.54736 R6 2.28934 -0.00136 0.00002 -0.00976 -0.00974 2.27960 R7 2.76671 -0.00020 0.00001 -0.01875 -0.01874 2.74797 R8 2.88509 0.00055 -0.00004 -0.02175 -0.02179 2.86329 R9 2.88758 -0.00079 0.00002 -0.00455 -0.00452 2.88306 R10 2.07301 0.00000 0.00001 0.01016 0.01017 2.08318 R11 2.06096 0.00026 0.00000 0.00457 0.00457 2.06553 R12 2.07441 -0.00012 0.00001 -0.00101 -0.00101 2.07341 R13 2.06382 -0.00044 0.00001 -0.00034 -0.00033 2.06349 R14 2.06758 0.00010 0.00000 -0.00060 -0.00061 2.06697 R15 2.07101 0.00006 0.00000 0.00792 0.00793 2.07893 R16 2.07146 -0.00035 0.00001 -0.00344 -0.00343 2.06803 A1 1.90848 -0.00009 0.00003 0.03360 0.03369 1.94217 A2 1.92337 0.00000 -0.00001 -0.01756 -0.01763 1.90574 A3 1.92314 -0.00007 0.00000 -0.01395 -0.01406 1.90908 A4 1.91870 0.00003 0.00000 -0.00494 -0.00485 1.91386 A5 1.91772 0.00008 -0.00001 0.00117 0.00117 1.91890 A6 1.87224 0.00006 -0.00001 0.00075 0.00050 1.87273 A7 1.90618 -0.00044 0.00002 0.01456 0.01458 1.92076 A8 2.16926 -0.00043 0.00000 -0.01745 -0.01745 2.15182 A9 2.20774 0.00087 -0.00003 0.00288 0.00285 2.21060 A10 2.20209 0.00179 -0.00008 0.00700 0.00692 2.20901 A11 2.05510 0.00076 0.00001 0.01820 0.01780 2.07290 A12 1.85152 -0.00064 0.00011 0.01276 0.01236 1.86388 A13 1.79588 -0.00021 -0.00005 -0.02375 -0.02365 1.77223 A14 1.96307 -0.00024 0.00005 0.01260 0.01223 1.97530 A15 1.88790 -0.00001 -0.00007 -0.02142 -0.02134 1.86656 A16 1.89922 0.00034 -0.00005 -0.00256 -0.00247 1.89675 A17 1.96285 -0.00032 0.00002 -0.00034 -0.00061 1.96224 A18 1.86810 -0.00009 -0.00002 -0.02574 -0.02578 1.84232 A19 1.95753 0.00033 0.00002 0.02971 0.02966 1.98720 A20 1.89376 0.00002 -0.00001 -0.01292 -0.01321 1.88055 A21 1.88628 0.00001 0.00000 0.00536 0.00507 1.89135 A22 1.89334 0.00005 -0.00001 0.00247 0.00268 1.89602 A23 1.93174 0.00013 -0.00002 -0.00097 -0.00107 1.93067 A24 1.92895 0.00008 0.00002 0.02798 0.02796 1.95692 A25 1.92750 -0.00065 0.00005 -0.00863 -0.00857 1.91893 A26 1.89303 -0.00003 -0.00001 -0.00466 -0.00479 1.88825 A27 1.89300 0.00022 -0.00001 -0.00325 -0.00330 1.88970 A28 1.88845 0.00027 -0.00003 -0.01117 -0.01115 1.87730 D1 -3.13313 0.00009 -0.00001 0.01606 0.01608 -3.11704 D2 0.00612 -0.00004 0.00001 0.01246 0.01251 0.01863 D3 -1.02223 0.00007 0.00001 0.02037 0.02023 -1.00200 D4 2.11701 -0.00007 0.00002 0.01677 0.01665 2.13367 D5 1.04052 0.00009 -0.00002 0.00194 0.00203 1.04255 D6 -2.10342 -0.00004 0.00000 -0.00166 -0.00155 -2.10497 D7 -3.10985 0.00001 0.00017 -0.03845 -0.03830 3.13503 D8 0.03415 0.00015 0.00016 -0.03471 -0.03454 -0.00039 D9 0.07629 0.00039 0.00041 0.35185 0.35238 0.42867 D10 -2.13958 0.00070 0.00024 0.30977 0.30988 -1.82970 D11 2.14992 0.00065 0.00028 0.31770 0.31798 2.46790 D12 0.99892 0.00022 -0.00005 -0.05263 -0.05279 0.94613 D13 3.07707 0.00000 -0.00007 -0.08525 -0.08528 2.99178 D14 -1.13155 0.00019 -0.00008 -0.08148 -0.08179 -1.21335 D15 -3.12338 -0.00026 0.00015 -0.00763 -0.00739 -3.13077 D16 -1.04523 -0.00048 0.00014 -0.04025 -0.03989 -1.08512 D17 1.02933 -0.00029 0.00012 -0.03648 -0.03640 0.99294 D18 -1.02534 0.00002 0.00007 -0.01735 -0.01729 -1.04262 D19 1.05281 -0.00020 0.00005 -0.04997 -0.04978 1.00303 D20 3.12738 -0.00001 0.00004 -0.04620 -0.04630 3.08108 D21 -0.87919 0.00019 0.00004 0.01592 0.01599 -0.86320 D22 1.21835 0.00028 0.00004 0.02775 0.02789 1.24624 D23 -2.97575 0.00026 0.00004 0.02625 0.02632 -2.94943 D24 3.13390 -0.00013 -0.00009 -0.02692 -0.02708 3.10682 D25 -1.05174 -0.00003 -0.00009 -0.01509 -0.01518 -1.06692 D26 1.03734 -0.00006 -0.00009 -0.01659 -0.01675 1.02059 D27 1.04241 -0.00020 0.00001 -0.00632 -0.00634 1.03607 D28 3.13996 -0.00010 0.00000 0.00551 0.00556 -3.13767 D29 -1.05415 -0.00013 0.00001 0.00402 0.00399 -1.05016 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.769608 0.001800 NO RMS Displacement 0.163007 0.001200 NO Predicted change in Energy=-2.254877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206746 -0.003332 0.064891 2 6 0 -0.102499 0.186038 1.538894 3 8 0 0.995969 -0.067649 2.277901 4 6 0 1.103340 0.011997 3.725906 5 6 0 -0.151735 -0.145863 4.559973 6 1 0 -0.690471 -1.069204 4.332108 7 1 0 0.191977 -0.207188 5.600140 8 1 0 -0.848814 0.689974 4.471564 9 6 0 1.877023 1.288618 4.040959 10 1 0 2.790766 1.342938 3.442205 11 1 0 1.282523 2.192873 3.843055 12 1 0 2.158366 1.303304 5.098429 13 1 0 1.747405 -0.854822 3.947318 14 8 0 -1.185470 0.522303 1.950345 15 1 0 -0.664433 0.221486 -0.555110 16 1 0 1.038001 0.652666 -0.215836 17 1 0 0.532690 -1.034519 -0.108574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517952 0.000000 3 O 2.350409 1.348006 0.000000 4 C 3.769237 2.503469 1.454163 0.000000 5 C 4.511606 3.039655 2.555620 1.515190 0.000000 6 H 4.488900 3.118234 2.840239 2.180421 1.093031 7 H 5.539021 4.090851 3.420986 2.095562 1.097199 8 H 4.584064 3.067815 2.964688 2.196944 1.091952 9 C 4.502008 3.375577 2.392507 1.525649 2.538300 10 H 4.460477 3.651300 2.562549 2.167786 3.481988 11 H 4.500571 3.354822 2.764377 2.191357 2.835622 12 H 5.554514 4.362349 3.344556 2.159716 2.779674 13 H 4.262852 3.210302 1.992800 1.102370 2.117711 14 O 2.401977 1.206313 2.283421 2.941374 2.885345 15 H 1.092656 2.168382 3.296435 4.636378 5.153822 16 H 1.095503 2.144193 2.596025 3.994002 4.986128 17 H 1.095298 2.146480 2.616243 4.015479 4.801404 6 7 8 9 10 6 H 0.000000 7 H 1.769093 0.000000 8 H 1.771787 1.778153 0.000000 9 C 3.498016 2.740048 2.823824 0.000000 10 H 4.327744 3.716622 3.838292 1.093793 0.000000 11 H 3.843569 3.168111 2.682597 1.100123 1.777038 12 H 3.785751 2.529819 3.132454 1.094355 1.773296 13 H 2.477349 2.360213 3.066199 2.149397 2.484732 14 O 2.907011 3.968692 2.549117 3.786392 4.325452 15 H 5.054845 6.229310 5.051824 5.359255 5.401350 16 H 5.161032 5.939755 5.053037 4.385054 4.114599 17 H 4.606190 5.778406 5.085283 4.941945 4.833140 11 12 13 14 15 11 H 0.000000 12 H 1.770423 0.000000 13 H 3.084709 2.480212 0.000000 14 O 3.530460 4.658502 3.806065 0.000000 15 H 5.198160 6.411008 5.219891 2.576679 0.000000 16 H 4.348176 5.469914 4.484153 3.106954 1.788660 17 H 5.156907 5.934739 4.237698 3.100793 1.791660 16 17 16 H 0.000000 17 H 1.764494 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.522875 -0.557043 -0.148410 2 6 0 1.200718 0.154404 0.075024 3 8 0 0.192459 -0.567051 -0.454162 4 6 0 -1.220453 -0.223562 -0.437259 5 6 0 -1.615183 1.233481 -0.306811 6 1 0 -1.144815 1.862613 -1.066854 7 1 0 -2.699209 1.260790 -0.474100 8 1 0 -1.402690 1.662470 0.674603 9 6 0 -1.879525 -1.119972 0.606618 10 1 0 -1.594200 -2.164610 0.452652 11 1 0 -1.601080 -0.835522 1.632204 12 1 0 -2.968560 -1.046541 0.527728 13 1 0 -1.539894 -0.554539 -1.439072 14 8 0 1.105648 1.208834 0.653235 15 1 0 3.352316 -0.000886 0.295000 16 1 0 2.472348 -1.558114 0.293667 17 1 0 2.690338 -0.683774 -1.223386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5551807 1.7789959 1.4808131 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6891789150 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.99D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.002664 -0.004591 -0.019196 Ang= -2.28 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=32079007. 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) = -347.015498358 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0093 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 0.005521317 -0.001165402 0.001107699 2 6 -0.000408983 0.001194978 -0.005660679 3 8 0.000283540 -0.005225627 -0.006046254 4 6 0.007676813 -0.000250997 -0.001003554 5 6 -0.005361889 0.000128057 0.003315953 6 1 -0.000131781 -0.000259204 -0.001324737 7 1 -0.002108605 -0.000502298 0.001028464 8 1 0.001253310 -0.000213947 -0.001446497 9 6 -0.000137915 0.004067444 0.001618478 10 1 0.000213796 -0.000313681 -0.000246636 11 1 -0.000395426 -0.003569072 -0.000581929 12 1 0.000699005 0.000079362 0.001155778 13 1 -0.000654998 0.003744233 -0.000933043 14 8 -0.006713772 0.002956995 0.007864561 15 1 -0.000132258 -0.000151951 0.003626335 16 1 0.000157546 -0.000710961 -0.001150089 17 1 0.000240301 0.000192073 -0.001323849 ------------------------------------------------------------------- Cartesian Forces: Max 0.007864561 RMS 0.002883539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014246011 RMS 0.003006654 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00074 0.00237 0.00242 0.00456 Eigenvalues --- 0.04176 0.04798 0.05078 0.05242 0.05423 Eigenvalues --- 0.05615 0.05840 0.07011 0.07244 0.07507 Eigenvalues --- 0.14204 0.15810 0.15951 0.15997 0.16009 Eigenvalues --- 0.16145 0.16615 0.16709 0.17140 0.18426 Eigenvalues --- 0.21347 0.24096 0.26411 0.28233 0.28496 Eigenvalues --- 0.29920 0.32418 0.32869 0.34289 0.34625 Eigenvalues --- 0.34780 0.34810 0.34813 0.34820 0.34829 Eigenvalues --- 0.34840 0.34959 0.35800 0.71424 1.47263 RFO step: Lambda=-1.66164202D-03 EMin=-6.71748281D-08 Quartic linear search produced a step of -0.12920. Iteration 1 RMS(Cart)= 0.16716001 RMS(Int)= 0.04221316 Iteration 2 RMS(Cart)= 0.11550918 RMS(Int)= 0.00737417 Iteration 3 RMS(Cart)= 0.00904361 RMS(Int)= 0.00006887 Iteration 4 RMS(Cart)= 0.00004961 RMS(Int)= 0.00006617 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86851 -0.00079 -0.00031 -0.00377 -0.00407 2.86444 R2 2.06482 -0.00198 -0.00056 0.00239 0.00183 2.06665 R3 2.07020 -0.00001 -0.00011 -0.00082 -0.00093 2.06928 R4 2.06981 0.00010 -0.00003 -0.00109 -0.00112 2.06869 R5 2.54736 -0.00091 0.00067 0.00524 0.00591 2.55327 R6 2.27960 0.00954 0.00126 -0.01098 -0.00972 2.26988 R7 2.74797 0.00181 0.00242 -0.00671 -0.00429 2.74368 R8 2.86329 0.00621 0.00282 0.00063 0.00345 2.86674 R9 2.88306 0.00081 0.00058 -0.00474 -0.00415 2.87891 R10 2.08318 -0.00351 -0.00131 -0.00014 -0.00146 2.08172 R11 2.06553 0.00056 -0.00059 0.00832 0.00773 2.07326 R12 2.07341 0.00034 0.00013 -0.00258 -0.00245 2.07096 R13 2.06349 -0.00085 0.00004 -0.00755 -0.00751 2.05598 R14 2.06697 0.00030 0.00008 0.00052 0.00060 2.06757 R15 2.07893 -0.00262 -0.00102 0.00187 0.00085 2.07978 R16 2.06803 0.00130 0.00044 -0.00323 -0.00279 2.06524 A1 1.94217 -0.00536 -0.00435 0.00288 -0.00149 1.94069 A2 1.90574 0.00264 0.00228 -0.00488 -0.00260 1.90314 A3 1.90908 0.00253 0.00182 -0.00373 -0.00190 1.90718 A4 1.91386 0.00104 0.00063 -0.00102 -0.00042 1.91344 A5 1.91890 0.00065 -0.00015 0.00208 0.00193 1.92083 A6 1.87273 -0.00132 -0.00006 0.00467 0.00464 1.87737 A7 1.92076 -0.00258 -0.00188 0.00441 0.00234 1.92310 A8 2.15182 0.00694 0.00225 -0.00853 -0.00646 2.14536 A9 2.21060 -0.00436 -0.00037 0.00392 0.00337 2.21397 A10 2.20901 -0.01425 -0.00089 0.01564 0.01475 2.22376 A11 2.07290 -0.00686 -0.00230 -0.00100 -0.00339 2.06951 A12 1.86388 0.00437 -0.00160 0.01631 0.01479 1.87867 A13 1.77223 0.00104 0.00306 -0.03144 -0.02853 1.74370 A14 1.97530 0.00089 -0.00158 0.00436 0.00280 1.97810 A15 1.86656 0.00209 0.00276 -0.00732 -0.00476 1.86180 A16 1.89675 -0.00140 0.00032 0.01690 0.01727 1.91402 A17 1.96224 -0.00144 0.00008 -0.01613 -0.01605 1.94619 A18 1.84232 0.00433 0.00333 -0.00411 -0.00090 1.84141 A19 1.98720 -0.00280 -0.00383 0.01388 0.01003 1.99722 A20 1.88055 -0.00074 0.00171 -0.01315 -0.01155 1.86900 A21 1.89135 0.00115 -0.00065 0.00249 0.00192 1.89327 A22 1.89602 -0.00035 -0.00035 0.01653 0.01606 1.91208 A23 1.93067 0.00005 0.00014 0.00271 0.00286 1.93352 A24 1.95692 -0.00372 -0.00361 0.00447 0.00086 1.95777 A25 1.91893 0.00112 0.00111 -0.01150 -0.01040 1.90854 A26 1.88825 0.00148 0.00062 0.00068 0.00131 1.88955 A27 1.88970 -0.00014 0.00043 0.00134 0.00177 1.89147 A28 1.87730 0.00135 0.00144 0.00239 0.00382 1.88112 D1 -3.11704 -0.00027 -0.00208 0.02297 0.02086 -3.09618 D2 0.01863 -0.00020 -0.00162 -0.01090 -0.01249 0.00613 D3 -1.00200 -0.00066 -0.00261 0.02029 0.01767 -0.98433 D4 2.13367 -0.00058 -0.00215 -0.01358 -0.01568 2.11798 D5 1.04255 0.00071 -0.00026 0.02099 0.02068 1.06323 D6 -2.10497 0.00078 0.00020 -0.01289 -0.01267 -2.11764 D7 3.13503 0.00099 0.00495 0.14875 0.15362 -2.99454 D8 -0.00039 0.00087 0.00446 0.18410 0.18864 0.18826 D9 0.42867 0.00137 -0.04553 0.43467 0.38903 0.81770 D10 -1.82970 0.00170 -0.04003 0.41370 0.37359 -1.45611 D11 2.46790 0.00125 -0.04108 0.40243 0.36153 2.82942 D12 0.94613 -0.00172 0.00682 -0.04750 -0.04068 0.90545 D13 2.99178 -0.00074 0.01102 -0.07428 -0.06322 2.92857 D14 -1.21335 0.00011 0.01057 -0.04882 -0.03816 -1.25151 D15 -3.13077 -0.00080 0.00095 -0.02000 -0.01912 3.13330 D16 -1.08512 0.00018 0.00515 -0.04679 -0.04166 -1.12678 D17 0.99294 0.00102 0.00470 -0.02133 -0.01660 0.97634 D18 -1.04262 -0.00062 0.00223 -0.00134 0.00083 -1.04180 D19 1.00303 0.00036 0.00643 -0.02812 -0.02172 0.98131 D20 3.08108 0.00121 0.00598 -0.00267 0.00335 3.08443 D21 -0.86320 -0.00209 -0.00207 -0.00964 -0.01169 -0.87489 D22 1.24624 -0.00271 -0.00360 -0.00383 -0.00743 1.23881 D23 -2.94943 -0.00266 -0.00340 -0.00567 -0.00905 -2.95848 D24 3.10682 0.00272 0.00350 -0.02577 -0.02229 3.08454 D25 -1.06692 0.00210 0.00196 -0.01997 -0.01803 -1.08495 D26 1.02059 0.00215 0.00216 -0.02180 -0.01965 1.00094 D27 1.03607 0.00049 0.00082 -0.03068 -0.02986 1.00622 D28 -3.13767 -0.00012 -0.00072 -0.02487 -0.02560 3.11992 D29 -1.05016 -0.00007 -0.00052 -0.02671 -0.02722 -1.07738 Item Value Threshold Converged? Maximum Force 0.014246 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 1.267839 0.001800 NO RMS Displacement 0.269635 0.001200 NO Predicted change in Energy=-1.176904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170524 -0.079391 0.079453 2 6 0 0.020125 0.422182 1.501932 3 8 0 1.001987 -0.082898 2.280648 4 6 0 1.120132 0.013248 3.724528 5 6 0 -0.099319 -0.290709 4.574162 6 1 0 -0.540809 -1.260226 4.311867 7 1 0 0.272789 -0.373765 5.601607 8 1 0 -0.879109 0.466667 4.529399 9 6 0 1.760384 1.357533 4.046842 10 1 0 2.666539 1.508406 3.452534 11 1 0 1.077886 2.199320 3.854884 12 1 0 2.033788 1.384091 5.104637 13 1 0 1.844117 -0.796109 3.909757 14 8 0 -0.838629 1.193214 1.834886 15 1 0 -0.589356 0.355845 -0.575653 16 1 0 1.167800 0.183494 -0.288496 17 1 0 0.092538 -1.171283 0.071176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515798 0.000000 3 O 2.352998 1.351132 0.000000 4 C 3.767879 2.513399 1.451893 0.000000 5 C 4.507758 3.156118 2.552698 1.517013 0.000000 6 H 4.451257 3.322782 2.809301 2.173806 1.097121 7 H 5.530940 4.183863 3.412492 2.095518 1.095904 8 H 4.604555 3.158505 2.982855 2.202356 1.087978 9 C 4.509166 3.221792 2.401968 1.523453 2.540327 10 H 4.486521 3.462403 2.583854 2.168145 3.484944 11 H 4.502190 3.132644 2.773536 2.190362 2.846650 12 H 5.555718 4.237875 3.345382 2.149110 2.763422 13 H 4.240970 3.257116 1.967702 1.101600 2.115137 14 O 2.391539 1.201168 2.283644 2.966448 3.201912 15 H 1.093624 2.166155 3.298988 4.640181 5.213326 16 H 1.095014 2.140038 2.588235 4.016916 5.047366 17 H 1.094705 2.142765 2.625537 3.975682 4.592288 6 7 8 9 10 6 H 0.000000 7 H 1.763855 0.000000 8 H 1.773113 1.784047 0.000000 9 C 3.495481 2.761815 2.827264 0.000000 10 H 4.323293 3.727080 3.849217 1.094112 0.000000 11 H 3.846747 3.212474 2.699423 1.100570 1.778500 12 H 3.774844 2.537352 3.107657 1.092879 1.773491 13 H 2.462716 2.347297 3.065048 2.159624 2.489221 14 O 3.499071 4.228340 2.791041 3.416814 3.873284 15 H 5.147999 6.279663 5.114469 5.281299 5.306179 16 H 5.115370 5.983719 5.242341 4.530417 4.242277 17 H 4.288648 5.590545 4.847962 4.998254 5.023923 11 12 13 14 15 11 H 0.000000 12 H 1.772068 0.000000 13 H 3.092363 2.493388 0.000000 14 O 2.960688 4.356430 3.931872 0.000000 15 H 5.080134 6.340652 5.231414 2.563985 0.000000 16 H 4.608605 5.592606 4.363755 3.090961 1.788788 17 H 5.162201 5.969432 4.235976 3.093314 1.793178 16 17 16 H 0.000000 17 H 1.766628 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.543519 -0.265814 -0.411089 2 6 0 1.187631 0.100317 0.159136 3 8 0 0.204285 -0.449484 -0.586724 4 6 0 -1.223215 -0.205991 -0.482092 5 6 0 -1.709559 1.227686 -0.385301 6 1 0 -1.295569 1.848072 -1.189919 7 1 0 -2.793414 1.180473 -0.540335 8 1 0 -1.498538 1.711201 0.566213 9 6 0 -1.764683 -1.102917 0.623912 10 1 0 -1.435460 -2.136569 0.481584 11 1 0 -1.441142 -0.772296 1.622544 12 1 0 -2.857201 -1.083466 0.603635 13 1 0 -1.552636 -0.586009 -1.462189 14 8 0 1.054456 0.751895 1.159395 15 1 0 3.353017 0.132905 0.206771 16 1 0 2.625413 -1.356389 -0.465807 17 1 0 2.623451 0.123098 -1.431254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513775 1.6693909 1.5854229 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5381861367 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.97D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996822 -0.077728 -0.004693 -0.016792 Ang= -9.14 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=32079007. 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) = -347.015568690 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0092 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 0.004742241 -0.002848200 0.000612099 2 6 0.007252572 -0.001512809 -0.006826156 3 8 -0.004852030 -0.014657168 -0.008749690 4 6 0.009382879 0.006669327 -0.004140884 5 6 -0.003475165 -0.006915927 -0.002238907 6 1 0.000323811 0.000916872 -0.000955380 7 1 -0.003300067 0.000844878 0.001615544 8 1 -0.000469056 0.003660062 -0.001557125 9 6 -0.000401112 0.004918203 0.003860536 10 1 0.000152279 -0.000632310 -0.000101917 11 1 0.000368264 -0.004820514 -0.000563467 12 1 0.001715188 0.001381775 0.002272091 13 1 -0.000505951 0.004861209 0.000903013 14 8 -0.012143118 0.009734871 0.015188787 15 1 0.000511499 0.000135816 0.003879828 16 1 0.000204836 -0.001292757 -0.001388621 17 1 0.000492930 -0.000443325 -0.001809752 ------------------------------------------------------------------- Cartesian Forces: Max 0.015188787 RMS 0.005025027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032773277 RMS 0.005844618 Search for a local minimum. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.03D-05 DEPred=-1.18D-03 R= 5.98D-02 Trust test= 5.98D-02 RLast= 7.07D-01 DXMaxT set to 2.43D-01 ITU= -1 0 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00100 0.00237 0.00244 0.00516 Eigenvalues --- 0.01673 0.04533 0.04950 0.05273 0.05409 Eigenvalues --- 0.05664 0.05864 0.06997 0.07179 0.07526 Eigenvalues --- 0.11420 0.15132 0.15881 0.15950 0.16000 Eigenvalues --- 0.16013 0.16167 0.16617 0.17081 0.18512 Eigenvalues --- 0.21351 0.22827 0.24326 0.26637 0.28336 Eigenvalues --- 0.28523 0.32422 0.32852 0.34101 0.34598 Eigenvalues --- 0.34775 0.34799 0.34812 0.34819 0.34833 Eigenvalues --- 0.34840 0.34870 0.35735 0.70178 1.07039 RFO step: Lambda=-1.01638899D-02 EMin= 1.03973984D-06 Quartic linear search produced a step of -0.44120. Maximum step size ( 0.243) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.10880022 RMS(Int)= 0.00684886 Iteration 2 RMS(Cart)= 0.00860324 RMS(Int)= 0.00103135 Iteration 3 RMS(Cart)= 0.00005426 RMS(Int)= 0.00103078 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00103078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86444 0.00085 0.00180 -0.01264 -0.01085 2.85359 R2 2.06665 -0.00263 -0.00081 -0.00668 -0.00749 2.05916 R3 2.06928 0.00034 0.00041 -0.00601 -0.00560 2.06368 R4 2.06869 0.00042 0.00049 -0.00473 -0.00424 2.06445 R5 2.55327 -0.00493 -0.00261 0.01258 0.00997 2.56324 R6 2.26988 0.01914 0.00429 0.01767 0.02196 2.29184 R7 2.74368 0.00013 0.00189 0.03667 0.03857 2.78225 R8 2.86674 0.00411 -0.00152 0.08124 0.07972 2.94646 R9 2.87891 0.00268 0.00183 -0.01715 -0.01532 2.86359 R10 2.08172 -0.00375 0.00064 -0.03220 -0.03155 2.05017 R11 2.07326 -0.00071 -0.00341 0.00847 0.00506 2.07832 R12 2.07096 0.00033 0.00108 -0.00226 -0.00118 2.06978 R13 2.05598 0.00295 0.00331 -0.02193 -0.01862 2.03736 R14 2.06757 0.00009 -0.00027 0.00441 0.00415 2.07172 R15 2.07978 -0.00382 -0.00037 -0.02073 -0.02110 2.05868 R16 2.06524 0.00266 0.00123 -0.00007 0.00116 2.06640 A1 1.94069 -0.00532 0.00066 -0.09328 -0.09213 1.84856 A2 1.90314 0.00309 0.00115 0.04660 0.04718 1.95032 A3 1.90718 0.00312 0.00084 0.03756 0.03756 1.94474 A4 1.91344 0.00085 0.00018 0.01182 0.01277 1.92621 A5 1.92083 0.00039 -0.00085 0.00102 0.00036 1.92119 A6 1.87737 -0.00198 -0.00205 -0.00004 -0.00381 1.87357 A7 1.92310 -0.00079 -0.00103 -0.04917 -0.05012 1.87298 A8 2.14536 0.01151 0.00285 0.04245 0.04538 2.19073 A9 2.21397 -0.01066 -0.00149 0.00614 0.00473 2.21870 A10 2.22376 -0.03277 -0.00651 -0.01860 -0.02511 2.19865 A11 2.06951 -0.01475 0.00149 -0.05799 -0.05890 2.01061 A12 1.87867 0.00951 -0.00653 -0.01991 -0.03054 1.84813 A13 1.74370 0.00297 0.01259 0.00122 0.01589 1.75959 A14 1.97810 0.00221 -0.00124 -0.02780 -0.03267 1.94544 A15 1.86180 0.00398 0.00210 0.07506 0.07800 1.93980 A16 1.91402 -0.00391 -0.00762 0.04539 0.03766 1.95169 A17 1.94619 -0.00075 0.00708 -0.04671 -0.04086 1.90533 A18 1.84141 0.00604 0.00040 0.07179 0.07281 1.91423 A19 1.99722 -0.00499 -0.00442 -0.03993 -0.04553 1.95169 A20 1.86900 -0.00077 0.00509 0.00369 0.00945 1.87845 A21 1.89327 0.00195 -0.00085 -0.01025 -0.01406 1.87921 A22 1.91208 -0.00124 -0.00708 0.02745 0.02091 1.93299 A23 1.93352 -0.00055 -0.00126 0.00839 0.00694 1.94046 A24 1.95777 -0.00472 -0.00038 -0.07149 -0.07237 1.88540 A25 1.90854 0.00339 0.00459 -0.01412 -0.00980 1.89873 A26 1.88955 0.00200 -0.00058 0.02034 0.01934 1.90889 A27 1.89147 -0.00088 -0.00078 0.01675 0.01599 1.90746 A28 1.88112 0.00088 -0.00169 0.04403 0.04174 1.92286 D1 -3.09618 -0.00089 -0.00920 -0.00030 -0.00925 -3.10543 D2 0.00613 0.00054 0.00551 -0.01546 -0.00973 -0.00360 D3 -0.98433 -0.00117 -0.00780 -0.01412 -0.02288 -1.00722 D4 2.11798 0.00025 0.00692 -0.02927 -0.02337 2.09462 D5 1.06323 -0.00001 -0.00912 0.03386 0.02551 1.08875 D6 -2.11764 0.00141 0.00559 0.01871 0.02503 -2.09261 D7 -2.99454 -0.00171 -0.06777 0.06721 -0.00050 -2.99504 D8 0.18826 -0.00384 -0.08323 0.08217 -0.00112 0.18714 D9 0.81770 -0.00013 -0.17164 -0.03788 -0.20852 0.60918 D10 -1.45611 0.00030 -0.16483 0.07261 -0.09320 -1.54930 D11 2.82942 0.00013 -0.15950 0.02876 -0.13075 2.69867 D12 0.90545 -0.00246 0.01795 -0.02130 -0.00357 0.90188 D13 2.92857 -0.00029 0.02789 0.00085 0.02750 2.95607 D14 -1.25151 -0.00060 0.01684 0.06111 0.07581 -1.17570 D15 3.13330 -0.00025 0.00844 -0.13534 -0.12524 3.00805 D16 -1.12678 0.00192 0.01838 -0.11319 -0.09417 -1.22095 D17 0.97634 0.00161 0.00732 -0.05293 -0.04586 0.93047 D18 -1.04180 -0.00107 -0.00036 -0.04452 -0.04339 -1.08519 D19 0.98131 0.00110 0.00958 -0.02237 -0.01232 0.96900 D20 3.08443 0.00079 -0.00148 0.03789 0.03599 3.12042 D21 -0.87489 -0.00482 0.00516 -0.01433 -0.00894 -0.88383 D22 1.23881 -0.00591 0.00328 -0.03163 -0.02805 1.21076 D23 -2.95848 -0.00553 0.00399 -0.03125 -0.02673 -2.98521 D24 3.08454 0.00516 0.00983 0.10648 0.11592 -3.08273 D25 -1.08495 0.00407 0.00795 0.08919 0.09681 -0.98814 D26 1.00094 0.00445 0.00867 0.08956 0.09813 1.09907 D27 1.00622 0.00139 0.01317 -0.00206 0.01090 1.01712 D28 3.11992 0.00030 0.01129 -0.01936 -0.00820 3.11171 D29 -1.07738 0.00067 0.01201 -0.01898 -0.00689 -1.08426 Item Value Threshold Converged? Maximum Force 0.032773 0.000450 NO RMS Force 0.005845 0.000300 NO Maximum Displacement 0.320370 0.001800 NO RMS Displacement 0.112285 0.001200 NO Predicted change in Energy=-5.138383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190410 -0.077353 0.127867 2 6 0 -0.015689 0.365367 1.556781 3 8 0 1.053995 -0.065222 2.271074 4 6 0 1.194839 -0.010230 3.735591 5 6 0 -0.123379 -0.232447 4.538096 6 1 0 -0.608058 -1.155497 4.187925 7 1 0 0.109079 -0.362360 5.600513 8 1 0 -0.820569 0.577520 4.395864 9 6 0 1.810131 1.340068 4.042805 10 1 0 2.703591 1.516326 3.432435 11 1 0 1.067034 2.106452 3.825395 12 1 0 2.083970 1.369777 5.101038 13 1 0 1.896364 -0.820644 3.903245 14 8 0 -0.949879 1.023682 1.962697 15 1 0 -0.660359 0.311437 -0.431056 16 1 0 1.124766 0.309124 -0.284669 17 1 0 0.225139 -1.166380 0.048566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510057 0.000000 3 O 2.310685 1.356409 0.000000 4 C 3.745538 2.520648 1.472301 0.000000 5 C 4.424098 3.042568 2.559993 1.559197 0.000000 6 H 4.275980 3.096263 2.761419 2.183273 1.099797 7 H 5.480665 4.110586 3.473660 2.186505 1.095282 8 H 4.434719 2.958587 2.905484 2.200745 1.078124 9 C 4.467585 3.234807 2.384452 1.515345 2.540980 10 H 4.447029 3.498180 2.563439 2.167628 3.503207 11 H 4.382828 3.057821 2.670627 2.122437 2.719462 12 H 5.514725 4.240185 3.335981 2.135280 2.785034 13 H 4.209066 3.250917 1.986008 1.084903 2.197355 14 O 2.424693 1.212789 2.301373 2.968492 2.982221 15 H 1.089661 2.090456 3.222172 4.572328 5.027588 16 H 1.092050 2.166735 2.583983 4.033533 5.011011 17 H 1.092462 2.163090 2.615166 3.983862 4.598867 6 7 8 9 10 6 H 0.000000 7 H 1.771653 0.000000 8 H 1.758336 1.788518 0.000000 9 C 3.478008 2.866757 2.761650 0.000000 10 H 4.321623 3.868013 3.772169 1.096308 0.000000 11 H 3.684789 3.188064 2.495218 1.089405 1.783532 12 H 3.802341 2.673943 3.092133 1.093494 1.785958 13 H 2.542695 2.507016 3.095037 2.166931 2.516884 14 O 3.133256 4.034378 2.477112 3.470533 3.968712 15 H 4.846608 6.117668 4.836903 5.213141 5.262555 16 H 5.015166 6.009815 5.075801 4.501067 4.215079 17 H 4.222396 5.611063 4.799343 4.974779 4.978976 11 12 13 14 15 11 H 0.000000 12 H 1.790004 0.000000 13 H 3.043310 2.503567 0.000000 14 O 2.951266 4.378722 3.907475 0.000000 15 H 4.931870 6.265421 5.157965 2.514194 0.000000 16 H 4.486240 5.572334 4.405719 3.140924 1.791119 17 H 5.068002 5.951035 4.215575 3.137027 1.788319 16 17 16 H 0.000000 17 H 1.759967 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.507894 -0.400108 -0.302092 2 6 0 1.167968 0.138817 0.138849 3 8 0 0.212706 -0.594019 -0.485867 4 6 0 -1.231966 -0.310132 -0.487594 5 6 0 -1.611330 1.202190 -0.495159 6 1 0 -1.074150 1.705138 -1.312493 7 1 0 -2.684184 1.312343 -0.686188 8 1 0 -1.335399 1.689233 0.426254 9 6 0 -1.795149 -1.017030 0.728708 10 1 0 -1.476269 -2.065455 0.760512 11 1 0 -1.431246 -0.501560 1.616779 12 1 0 -2.886973 -0.972630 0.687764 13 1 0 -1.533409 -0.793807 -1.410743 14 8 0 0.997239 1.032953 0.940241 15 1 0 3.255598 0.178021 0.240186 16 1 0 2.611116 -1.463208 -0.074638 17 1 0 2.650855 -0.281966 -1.378697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4708826 1.7586751 1.5868784 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.4812789475 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 4.01D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996636 0.081326 0.006737 0.007531 Ang= 9.40 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=32079007. 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) = -347.015198496 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0094 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 -0.011097320 0.004306984 -0.004127541 2 6 0.012525331 0.000736777 0.005277069 3 8 -0.006721579 -0.010974932 0.004818728 4 6 -0.019173496 0.014380996 -0.005506666 5 6 0.014350424 -0.016465434 -0.013616517 6 1 0.000266186 0.001528196 0.002153821 7 1 0.001353860 0.001667918 -0.000252675 8 1 -0.003517570 0.007448452 -0.000145702 9 6 0.004208109 -0.003207061 0.003790407 10 1 -0.000781236 -0.000074926 0.001555357 11 1 0.000342456 0.005020009 0.001283114 12 1 0.001105281 0.004616923 0.001602329 13 1 0.002472564 -0.004120850 0.004463453 14 8 0.003179433 -0.003856885 0.002045951 15 1 0.000811982 -0.001441733 -0.006012745 16 1 0.001137380 0.001711365 0.001173832 17 1 -0.000461805 -0.001275798 0.001497785 ------------------------------------------------------------------- Cartesian Forces: Max 0.019173496 RMS 0.006413681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017862052 RMS 0.004838983 Search for a local minimum. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 3.70D-04 DEPred=-5.14D-03 R=-7.20D-02 Trust test=-7.20D-02 RLast= 4.49D-01 DXMaxT set to 1.21D-01 ITU= -1 -1 0 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52244. Iteration 1 RMS(Cart)= 0.05927501 RMS(Int)= 0.00188264 Iteration 2 RMS(Cart)= 0.00207381 RMS(Int)= 0.00025814 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00025812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85359 0.00479 0.00567 0.00000 0.00567 2.85926 R2 2.05916 0.00194 0.00391 0.00000 0.00391 2.06307 R3 2.06368 0.00114 0.00293 0.00000 0.00293 2.06660 R4 2.06445 0.00115 0.00221 0.00000 0.00221 2.06667 R5 2.56324 -0.00467 -0.00521 0.00000 -0.00521 2.55803 R6 2.29184 -0.00386 -0.01147 0.00000 -0.01147 2.28037 R7 2.78225 -0.00418 -0.02015 0.00000 -0.02015 2.76210 R8 2.94646 -0.01580 -0.04165 0.00000 -0.04165 2.90481 R9 2.86359 0.00931 0.00800 0.00000 0.00800 2.87159 R10 2.05017 0.00537 0.01648 0.00000 0.01648 2.06665 R11 2.07832 -0.00209 -0.00264 0.00000 -0.00264 2.07567 R12 2.06978 -0.00016 0.00061 0.00000 0.00061 2.07040 R13 2.03736 0.00789 0.00973 0.00000 0.00973 2.04709 R14 2.07172 -0.00151 -0.00217 0.00000 -0.00217 2.06955 R15 2.05868 0.00304 0.01102 0.00000 0.01102 2.06970 R16 2.06640 0.00195 -0.00061 0.00000 -0.00061 2.06580 A1 1.84856 0.00989 0.04813 0.00000 0.04801 1.89657 A2 1.95032 -0.00420 -0.02465 0.00000 -0.02452 1.92580 A3 1.94474 -0.00331 -0.01962 0.00000 -0.01943 1.92531 A4 1.92621 -0.00233 -0.00667 0.00000 -0.00686 1.91936 A5 1.92119 -0.00215 -0.00019 0.00000 -0.00023 1.92095 A6 1.87357 0.00196 0.00199 0.00000 0.00242 1.87599 A7 1.87298 0.01426 0.02618 0.00000 0.02618 1.89917 A8 2.19073 -0.00349 -0.02371 0.00000 -0.02371 2.16703 A9 2.21870 -0.01072 -0.00247 0.00000 -0.00247 2.21623 A10 2.19865 -0.01786 0.01312 0.00000 0.01312 2.21177 A11 2.01061 -0.00779 0.03077 0.00000 0.03143 2.04203 A12 1.84813 0.00653 0.01596 0.00000 0.01698 1.86511 A13 1.75959 0.00178 -0.00830 0.00000 -0.00882 1.75077 A14 1.94544 0.00417 0.01707 0.00000 0.01800 1.96344 A15 1.93980 -0.00200 -0.04075 0.00000 -0.04096 1.89884 A16 1.95169 -0.00290 -0.01968 0.00000 -0.01967 1.93201 A17 1.90533 0.00337 0.02135 0.00000 0.02168 1.92701 A18 1.91423 -0.00275 -0.03804 0.00000 -0.03819 1.87603 A19 1.95169 -0.00179 0.02379 0.00000 0.02411 1.97580 A20 1.87845 0.00022 -0.00494 0.00000 -0.00510 1.87335 A21 1.87921 0.00055 0.00734 0.00000 0.00807 1.88727 A22 1.93299 0.00063 -0.01092 0.00000 -0.01106 1.92193 A23 1.94046 -0.00123 -0.00362 0.00000 -0.00357 1.93689 A24 1.88540 0.00511 0.03781 0.00000 0.03794 1.92334 A25 1.89873 0.00563 0.00512 0.00000 0.00520 1.90393 A26 1.90889 -0.00204 -0.01010 0.00000 -0.01000 1.89889 A27 1.90746 -0.00258 -0.00835 0.00000 -0.00836 1.89910 A28 1.92286 -0.00488 -0.02181 0.00000 -0.02166 1.90121 D1 -3.10543 -0.00027 0.00483 0.00000 0.00477 -3.10066 D2 -0.00360 0.00078 0.00508 0.00000 0.00503 0.00143 D3 -1.00722 0.00075 0.01195 0.00000 0.01220 -0.99501 D4 2.09462 0.00180 0.01221 0.00000 0.01246 2.10708 D5 1.08875 -0.00191 -0.01333 0.00000 -0.01353 1.07522 D6 -2.09261 -0.00086 -0.01308 0.00000 -0.01327 -2.10588 D7 -2.99504 -0.00106 0.00026 0.00000 0.00026 -2.99478 D8 0.18714 -0.00237 0.00059 0.00000 0.00059 0.18773 D9 0.60918 0.00493 0.10894 0.00000 0.10872 0.71790 D10 -1.54930 -0.00026 0.04869 0.00000 0.04893 -1.50037 D11 2.69867 -0.00013 0.06831 0.00000 0.06829 2.76696 D12 0.90188 -0.00296 0.00187 0.00000 0.00192 0.90380 D13 2.95607 -0.00232 -0.01437 0.00000 -0.01407 2.94200 D14 -1.17570 -0.00472 -0.03961 0.00000 -0.03910 -1.21479 D15 3.00805 0.00323 0.06543 0.00000 0.06504 3.07310 D16 -1.22095 0.00387 0.04920 0.00000 0.04905 -1.17190 D17 0.93047 0.00147 0.02396 0.00000 0.02402 0.95450 D18 -1.08519 0.00105 0.02267 0.00000 0.02231 -1.06288 D19 0.96900 0.00169 0.00643 0.00000 0.00632 0.97531 D20 3.12042 -0.00070 -0.01880 0.00000 -0.01871 3.10171 D21 -0.88383 -0.00255 0.00467 0.00000 0.00462 -0.87921 D22 1.21076 -0.00254 0.01465 0.00000 0.01458 1.22535 D23 -2.98521 -0.00225 0.01397 0.00000 0.01384 -2.97137 D24 -3.08273 -0.00001 -0.06056 0.00000 -0.06047 3.13999 D25 -0.98814 0.00001 -0.05058 0.00000 -0.05050 -1.03864 D26 1.09907 0.00030 -0.05127 0.00000 -0.05125 1.04782 D27 1.01712 0.00164 -0.00570 0.00000 -0.00565 1.01148 D28 3.11171 0.00166 0.00429 0.00000 0.00432 3.11603 D29 -1.08426 0.00195 0.00360 0.00000 0.00358 -1.08069 Item Value Threshold Converged? Maximum Force 0.017862 0.000450 NO RMS Force 0.004839 0.000300 NO Maximum Displacement 0.173638 0.001800 NO RMS Displacement 0.059260 0.001200 NO Predicted change in Energy=-1.583302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179908 -0.079578 0.102166 2 6 0 0.002768 0.396310 1.527470 3 8 0 1.027850 -0.074759 2.275583 4 6 0 1.156552 0.002706 3.729482 5 6 0 -0.110890 -0.263633 4.557436 6 1 0 -0.574842 -1.211675 4.253389 7 1 0 0.195857 -0.371084 5.603722 8 1 0 -0.853320 0.519823 4.465391 9 6 0 1.784916 1.349770 4.045238 10 1 0 2.685424 1.512949 3.443711 11 1 0 1.072895 2.156455 3.840707 12 1 0 2.058027 1.377594 5.103379 13 1 0 1.869645 -0.807383 3.906322 14 8 0 -0.893663 1.115567 1.895234 15 1 0 -0.624747 0.336000 -0.507507 16 1 0 1.149155 0.242729 -0.288520 17 1 0 0.155851 -1.172171 0.060963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513056 0.000000 3 O 2.332974 1.353652 0.000000 4 C 3.757396 2.516943 1.461639 0.000000 5 C 4.468543 3.103086 2.557198 1.537158 0.000000 6 H 4.368518 3.217124 2.787996 2.178744 1.098399 7 H 5.509297 4.152350 3.443332 2.139026 1.095607 8 H 4.523779 3.062601 2.947472 2.201945 1.083272 9 C 4.490757 3.228668 2.394601 1.519581 2.541554 10 H 4.469863 3.480734 2.575440 2.167937 3.495140 11 H 4.446792 3.097475 2.725796 2.158241 2.787808 12 H 5.537401 4.239591 3.341710 2.142561 2.774145 13 H 4.225697 3.254696 1.976023 1.093626 2.154561 14 O 2.407492 1.206718 2.292107 2.967542 3.098749 15 H 1.091731 2.130386 3.262727 4.608274 5.126135 16 H 1.093598 2.153047 2.586529 4.025171 5.032634 17 H 1.093634 2.152721 2.620922 3.979921 4.595091 6 7 8 9 10 6 H 0.000000 7 H 1.767476 0.000000 8 H 1.766517 1.786137 0.000000 9 C 3.488952 2.813418 2.797433 0.000000 10 H 4.325332 3.796468 3.814819 1.095161 0.000000 11 H 3.772220 3.204040 2.603670 1.095238 1.780999 12 H 3.789301 2.603055 3.101410 1.093173 1.779451 13 H 2.501884 2.423446 3.080353 2.163282 2.502688 14 O 3.328453 4.141264 2.638607 3.442695 3.919892 15 H 5.006388 6.206487 4.981541 5.249923 5.287208 16 H 5.071134 6.000338 5.165884 4.517874 4.231209 17 H 4.255809 5.600493 4.824962 4.988836 5.005157 11 12 13 14 15 11 H 0.000000 12 H 1.780856 0.000000 13 H 3.069765 2.498512 0.000000 14 O 2.955615 4.367302 3.921490 0.000000 15 H 5.010291 6.305889 5.197231 2.540316 0.000000 16 H 4.551777 5.584491 4.383896 3.115081 1.789800 17 H 5.119295 5.962007 4.225748 3.114445 1.790829 16 17 16 H 0.000000 17 H 1.763727 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.527409 -0.340513 -0.356473 2 6 0 1.178376 0.122271 0.148780 3 8 0 0.209022 -0.533398 -0.531530 4 6 0 -1.227184 -0.266597 -0.481348 5 6 0 -1.663038 1.207395 -0.466043 6 1 0 -1.189583 1.755426 -1.291866 7 1 0 -2.745160 1.232536 -0.635559 8 1 0 -1.418942 1.715093 0.459234 9 6 0 -1.779845 -1.048620 0.698538 10 1 0 -1.455900 -2.094143 0.662205 11 1 0 -1.437296 -0.605505 1.639737 12 1 0 -2.872138 -1.016795 0.668389 13 1 0 -1.543223 -0.717696 -1.426148 14 8 0 1.026289 0.915416 1.045418 15 1 0 3.307189 0.158406 0.222232 16 1 0 2.620839 -1.425088 -0.251956 17 1 0 2.637422 -0.101994 -1.418095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5100451 1.7102623 1.5859115 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9078141020 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.99D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998746 0.049828 0.003249 0.003619 Ang= 5.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999488 -0.031556 -0.003577 -0.003848 Ang= -3.67 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.017076493 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0093 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 -0.002697670 0.001086341 -0.001734124 2 6 0.009650918 -0.000340620 -0.001010885 3 8 -0.005680804 -0.012557237 -0.002266786 4 6 -0.004682234 0.009776052 -0.004368080 5 6 0.005550145 -0.011027600 -0.008558627 6 1 0.000374500 0.001218596 0.000473886 7 1 -0.001115568 0.001358899 0.000557575 8 1 -0.001946503 0.005454523 -0.000863423 9 6 0.001497675 0.000958037 0.003681105 10 1 -0.000292262 -0.000361762 0.000690514 11 1 0.000479620 -0.000219348 0.000421027 12 1 0.001456438 0.002916443 0.001945730 13 1 0.000767804 0.000722672 0.002707872 14 8 -0.004876846 0.002407686 0.009346219 15 1 0.000801259 -0.000784092 -0.000676196 16 1 0.000696669 0.000125403 -0.000141908 17 1 0.000016860 -0.000733992 -0.000203900 ------------------------------------------------------------------- Cartesian Forces: Max 0.012557237 RMS 0.004113767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027120388 RMS 0.004608621 Search for a local minimum. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 ITU= 0 -1 -1 0 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00002 0.00133 0.00237 0.00245 0.00431 Eigenvalues --- 0.03860 0.04881 0.05110 0.05258 0.05617 Eigenvalues --- 0.05698 0.05794 0.07016 0.07278 0.07622 Eigenvalues --- 0.13620 0.15874 0.15950 0.15955 0.15999 Eigenvalues --- 0.16026 0.16519 0.16623 0.17128 0.18271 Eigenvalues --- 0.20987 0.23678 0.26636 0.27622 0.28363 Eigenvalues --- 0.28721 0.32783 0.32826 0.34150 0.34598 Eigenvalues --- 0.34785 0.34812 0.34813 0.34817 0.34824 Eigenvalues --- 0.34841 0.35011 0.36224 0.58144 0.85782 RFO step: Lambda=-6.03602616D-03 EMin=-2.36341140D-05 Quartic linear search produced a step of -0.00283. Maximum step size ( 0.121) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.10446614 RMS(Int)= 0.03310143 Iteration 2 RMS(Cart)= 0.10656007 RMS(Int)= 0.00458673 Iteration 3 RMS(Cart)= 0.00771735 RMS(Int)= 0.00014677 Iteration 4 RMS(Cart)= 0.00002512 RMS(Int)= 0.00014595 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85926 0.00255 0.00001 0.00687 0.00688 2.86614 R2 2.06307 -0.00051 0.00001 0.00112 0.00113 2.06420 R3 2.06660 0.00070 0.00001 0.00089 0.00089 2.06749 R4 2.06667 0.00074 0.00001 0.00051 0.00052 2.06719 R5 2.55803 -0.00517 -0.00001 -0.02210 -0.02212 2.53591 R6 2.28037 0.00791 -0.00003 0.01464 0.01461 2.29498 R7 2.76210 -0.00254 -0.00005 -0.00957 -0.00963 2.75247 R8 2.90481 -0.00637 -0.00011 -0.01135 -0.01145 2.89335 R9 2.87159 0.00562 0.00002 -0.00685 -0.00683 2.86476 R10 2.06665 0.00040 0.00004 0.00610 0.00614 2.07280 R11 2.07567 -0.00134 -0.00001 -0.00275 -0.00276 2.07292 R12 2.07040 0.00009 0.00000 0.00130 0.00130 2.07170 R13 2.04709 0.00535 0.00003 0.00973 0.00975 2.05684 R14 2.06955 -0.00067 -0.00001 0.00004 0.00003 2.06958 R15 2.06970 -0.00055 0.00003 0.00095 0.00098 2.07068 R16 2.06580 0.00232 0.00000 0.00037 0.00037 2.06617 A1 1.89657 0.00185 0.00012 0.02832 0.02839 1.92496 A2 1.92580 -0.00048 -0.00006 -0.00681 -0.00696 1.91884 A3 1.92531 -0.00006 -0.00005 -0.00654 -0.00670 1.91861 A4 1.91936 -0.00051 -0.00002 -0.00109 -0.00115 1.91820 A5 1.92095 -0.00071 0.00000 0.00138 0.00131 1.92226 A6 1.87599 -0.00014 0.00000 -0.01588 -0.01601 1.85998 A7 1.89917 0.00655 0.00007 0.00587 0.00533 1.90449 A8 2.16703 0.00451 -0.00006 0.00803 0.00736 2.17439 A9 2.21623 -0.01100 -0.00001 -0.01154 -0.01215 2.20408 A10 2.21177 -0.02712 0.00003 -0.07366 -0.07362 2.13814 A11 2.04203 -0.01186 0.00008 -0.01117 -0.01111 2.03092 A12 1.86511 0.00818 0.00004 0.00504 0.00513 1.87024 A13 1.75077 0.00260 -0.00002 0.02604 0.02612 1.77689 A14 1.96344 0.00293 0.00004 0.00934 0.00937 1.97281 A15 1.89884 0.00134 -0.00010 0.00137 0.00123 1.90007 A16 1.93201 -0.00339 -0.00005 -0.03187 -0.03192 1.90010 A17 1.92701 0.00109 0.00005 0.00706 0.00702 1.93403 A18 1.87603 0.00186 -0.00010 -0.00425 -0.00435 1.87168 A19 1.97580 -0.00368 0.00006 0.00800 0.00796 1.98376 A20 1.87335 -0.00019 -0.00001 -0.00006 -0.00006 1.87329 A21 1.88727 0.00129 0.00002 0.01209 0.01195 1.89922 A22 1.92193 -0.00023 -0.00003 -0.02360 -0.02364 1.89829 A23 1.93689 -0.00089 -0.00001 -0.00600 -0.00602 1.93087 A24 1.92334 -0.00022 0.00010 0.01899 0.01907 1.94241 A25 1.90393 0.00440 0.00001 0.00112 0.00110 1.90503 A26 1.89889 0.00014 -0.00003 -0.00121 -0.00124 1.89766 A27 1.89910 -0.00165 -0.00002 -0.00523 -0.00526 1.89384 A28 1.90121 -0.00185 -0.00006 -0.00807 -0.00817 1.89304 D1 -3.10066 -0.00062 0.00001 -0.02135 -0.02143 -3.12209 D2 0.00143 0.00069 0.00001 0.03938 0.03951 0.04094 D3 -0.99501 -0.00037 0.00003 -0.00897 -0.00909 -1.00410 D4 2.10708 0.00093 0.00003 0.05175 0.05185 2.15893 D5 1.07522 -0.00088 -0.00003 -0.03692 -0.03703 1.03819 D6 -2.10588 0.00042 -0.00003 0.02380 0.02391 -2.08197 D7 -2.99478 -0.00148 0.00000 -0.35737 -0.35770 2.93070 D8 0.18773 -0.00330 0.00000 -0.42085 -0.42051 -0.23278 D9 0.71790 0.00208 0.00028 0.07343 0.07373 0.79162 D10 -1.50037 0.00007 0.00013 0.06492 0.06510 -1.43528 D11 2.76696 -0.00012 0.00018 0.08725 0.08736 2.85433 D12 0.90380 -0.00268 0.00000 0.05416 0.05422 0.95803 D13 2.94200 -0.00125 -0.00004 0.05545 0.05543 2.99742 D14 -1.21479 -0.00258 -0.00010 0.02781 0.02768 -1.18711 D15 3.07310 0.00140 0.00017 0.06016 0.06037 3.13347 D16 -1.17190 0.00283 0.00013 0.06145 0.06158 -1.11032 D17 0.95450 0.00150 0.00006 0.03381 0.03383 0.98833 D18 -1.06288 0.00000 0.00006 0.02678 0.02687 -1.03601 D19 0.97531 0.00144 0.00002 0.02808 0.02807 1.00339 D20 3.10171 0.00011 -0.00005 0.00044 0.00033 3.10204 D21 -0.87921 -0.00400 0.00001 -0.04040 -0.04033 -0.91954 D22 1.22535 -0.00455 0.00004 -0.03325 -0.03317 1.19218 D23 -2.97137 -0.00423 0.00004 -0.03094 -0.03084 -3.00221 D24 3.13999 0.00292 -0.00016 -0.03664 -0.03679 3.10320 D25 -1.03864 0.00237 -0.00013 -0.02949 -0.02963 -1.06827 D26 1.04782 0.00268 -0.00013 -0.02718 -0.02730 1.02053 D27 1.01148 0.00159 -0.00001 -0.02191 -0.02198 0.98950 D28 3.11603 0.00103 0.00001 -0.01476 -0.01482 3.10122 D29 -1.08069 0.00135 0.00001 -0.01245 -0.01248 -1.09317 Item Value Threshold Converged? Maximum Force 0.027120 0.000450 NO RMS Force 0.004609 0.000300 NO Maximum Displacement 0.731514 0.001800 NO RMS Displacement 0.200849 0.001200 NO Predicted change in Energy=-4.083316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238330 0.056787 0.124841 2 6 0 -0.048368 0.226438 1.604501 3 8 0 0.970013 -0.287533 2.311295 4 6 0 1.125446 -0.057076 3.741069 5 6 0 -0.135499 -0.211641 4.595695 6 1 0 -0.591964 -1.197217 4.442201 7 1 0 0.174724 -0.155352 5.645676 8 1 0 -0.885377 0.555236 4.410576 9 6 0 1.792029 1.294409 3.906338 10 1 0 2.708525 1.348233 3.309219 11 1 0 1.124347 2.107490 3.600093 12 1 0 2.053953 1.438944 4.957985 13 1 0 1.840267 -0.841441 4.018450 14 8 0 -1.056878 0.728466 2.058112 15 1 0 -0.570779 0.487126 -0.469579 16 1 0 1.185761 0.541168 -0.129601 17 1 0 0.356854 -1.004418 -0.112706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516697 0.000000 3 O 2.331201 1.341948 0.000000 4 C 3.725190 2.454209 1.456545 0.000000 5 C 4.494478 3.024358 2.538976 1.531097 0.000000 6 H 4.571817 3.220999 2.794290 2.177384 1.096941 7 H 5.525275 4.065295 3.430459 2.130976 1.096297 8 H 4.458552 2.946650 2.925698 2.206031 1.088433 9 C 4.271464 3.134657 2.392156 1.515968 2.541410 10 H 4.232016 3.430007 2.587278 2.160446 3.489513 11 H 4.131317 2.982617 2.724143 2.169153 2.820781 12 H 5.344729 4.139539 3.340751 2.140348 2.765753 13 H 4.305020 3.245683 1.994626 1.096877 2.152560 14 O 2.422035 1.214449 2.281369 2.865652 2.858683 15 H 1.092330 2.154687 3.272216 4.571968 5.131738 16 H 1.094071 2.151567 2.586748 3.917094 4.963957 17 H 1.093907 2.151282 2.601091 4.042249 4.799995 6 7 8 9 10 6 H 0.000000 7 H 1.766817 0.000000 8 H 1.777128 1.776013 0.000000 9 C 3.489809 2.782585 2.822965 0.000000 10 H 4.319281 3.760312 3.841609 1.095177 0.000000 11 H 3.817847 3.194784 2.665589 1.095759 1.780646 12 H 3.770445 2.558555 3.117733 1.093370 1.776266 13 H 2.494371 2.427472 3.087654 2.139334 2.459991 14 O 3.099723 3.894688 2.365060 3.442746 4.015924 15 H 5.192595 6.193940 4.890758 5.038175 5.076875 16 H 5.204197 5.904334 4.990292 4.150149 3.846511 17 H 4.656674 5.823492 4.943252 4.847375 4.772305 11 12 13 14 15 11 H 0.000000 12 H 1.776230 0.000000 13 H 3.063293 2.475590 0.000000 14 O 3.006186 4.311765 3.834187 0.000000 15 H 4.696941 6.103575 5.265039 2.585296 0.000000 16 H 4.045708 5.238635 4.421121 3.138567 1.789955 17 H 4.904885 5.878952 4.392440 3.116726 1.792363 16 17 16 H 0.000000 17 H 1.753912 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.500333 -0.431956 -0.160383 2 6 0 1.136668 0.190990 0.069239 3 8 0 0.221932 -0.475482 -0.651802 4 6 0 -1.210379 -0.294844 -0.458472 5 6 0 -1.703031 1.149612 -0.335604 6 1 0 -1.383162 1.745302 -1.199384 7 1 0 -2.798907 1.121155 -0.346301 8 1 0 -1.374588 1.647195 0.575013 9 6 0 -1.615805 -1.161852 0.717149 10 1 0 -1.277692 -2.193190 0.570742 11 1 0 -1.194128 -0.783144 1.654943 12 1 0 -2.705794 -1.162813 0.803055 13 1 0 -1.617888 -0.731535 -1.378459 14 8 0 0.929802 1.155189 0.778050 15 1 0 3.257592 0.084339 0.433909 16 1 0 2.475964 -1.492481 0.107357 17 1 0 2.758016 -0.384188 -1.222433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4506765 1.8442353 1.5995601 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.5113394628 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.97D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 0.019650 -0.005032 -0.016038 Ang= 2.96 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=32079007. 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) = -347.017793030 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0092 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 -0.000805427 0.000367226 -0.000768757 2 6 -0.007636735 0.000695540 -0.005669239 3 8 0.002229884 -0.005433986 0.002348250 4 6 -0.002800818 0.001773204 0.000003847 5 6 0.002045684 -0.006453814 0.001607143 6 1 -0.000485257 0.001465956 -0.000679777 7 1 0.000013911 -0.000592166 0.000930673 8 1 0.001308864 0.000487992 -0.001925910 9 6 0.002821432 0.004437846 0.002458700 10 1 -0.000228371 0.000307152 0.000373512 11 1 -0.000296709 -0.000629133 0.000365013 12 1 0.001181399 0.002368169 0.001379701 13 1 -0.001752871 0.000273313 -0.000093184 14 8 0.004760531 0.001830965 -0.001187241 15 1 0.000289370 -0.000892700 0.001338199 16 1 0.000238942 0.000992197 -0.000041152 17 1 -0.000883829 -0.000997761 -0.000439777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007636735 RMS 0.002348306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007812111 RMS 0.002231836 Search for a local minimum. Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 17 DE= -7.17D-04 DEPred=-4.08D-03 R= 1.75D-01 Trust test= 1.75D-01 RLast= 6.04D-01 DXMaxT set to 1.21D-01 ITU= 0 0 -1 -1 0 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00004 0.00180 0.00237 0.00245 0.01320 Eigenvalues --- 0.03578 0.04452 0.05098 0.05241 0.05509 Eigenvalues --- 0.05676 0.05920 0.07089 0.07192 0.07792 Eigenvalues --- 0.11871 0.15476 0.15946 0.15980 0.16010 Eigenvalues --- 0.16031 0.16356 0.16618 0.17174 0.18581 Eigenvalues --- 0.20825 0.21668 0.25113 0.26810 0.28589 Eigenvalues --- 0.28914 0.32818 0.33976 0.34116 0.34609 Eigenvalues --- 0.34773 0.34811 0.34812 0.34818 0.34825 Eigenvalues --- 0.34841 0.35496 0.36147 0.42747 0.81569 RFO step: Lambda=-3.50300765D-03 EMin=-3.59604326D-05 Quartic linear search produced a step of -0.42403. Maximum step size ( 0.121) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.17093635 RMS(Int)= 0.01536631 Iteration 2 RMS(Cart)= 0.03153351 RMS(Int)= 0.00042757 Iteration 3 RMS(Cart)= 0.00065597 RMS(Int)= 0.00026859 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86614 -0.00025 -0.00292 -0.00327 -0.00618 2.85996 R2 2.06420 -0.00129 -0.00048 -0.00187 -0.00235 2.06185 R3 2.06749 0.00065 -0.00038 -0.00134 -0.00172 2.06578 R4 2.06719 0.00097 -0.00022 -0.00087 -0.00109 2.06610 R5 2.53591 0.00740 0.00938 0.00479 0.01416 2.55008 R6 2.29498 -0.00364 -0.00620 0.00683 0.00063 2.29561 R7 2.75247 0.00507 0.00408 0.01691 0.02099 2.77346 R8 2.89335 -0.00190 0.00486 0.01760 0.02246 2.91581 R9 2.86476 0.00781 0.00290 0.00387 0.00676 2.87152 R10 2.07280 -0.00136 -0.00260 -0.01095 -0.01356 2.05924 R11 2.07292 -0.00102 0.00117 0.00201 0.00318 2.07610 R12 2.07170 0.00087 -0.00055 -0.00121 -0.00176 2.06994 R13 2.05684 -0.00023 -0.00414 -0.00084 -0.00497 2.05187 R14 2.06958 -0.00038 -0.00001 0.00129 0.00128 2.07086 R15 2.07068 -0.00039 -0.00042 -0.00871 -0.00913 2.06156 R16 2.06617 0.00192 -0.00016 0.00213 0.00198 2.06815 A1 1.92496 -0.00140 -0.01204 -0.02470 -0.03669 1.88826 A2 1.91884 0.00008 0.00295 0.01389 0.01677 1.93560 A3 1.91861 0.00036 0.00284 0.01016 0.01288 1.93149 A4 1.91820 0.00049 0.00049 0.00270 0.00328 1.92149 A5 1.92226 -0.00021 -0.00055 -0.00164 -0.00220 1.92006 A6 1.85998 0.00076 0.00679 0.00073 0.00728 1.86726 A7 1.90449 0.00316 -0.00226 -0.00237 -0.00450 1.89999 A8 2.17439 -0.00135 -0.00312 0.01469 0.01169 2.18608 A9 2.20408 -0.00179 0.00515 -0.01226 -0.00699 2.19709 A10 2.13814 0.00272 0.03122 -0.05201 -0.02079 2.11735 A11 2.03092 -0.00304 0.00471 -0.05776 -0.05301 1.97791 A12 1.87024 0.00396 -0.00218 0.01700 0.01388 1.88413 A13 1.77689 -0.00057 -0.01108 0.00315 -0.00790 1.76899 A14 1.97281 0.00039 -0.00397 -0.00446 -0.00899 1.96382 A15 1.90007 -0.00109 -0.00052 0.02808 0.02731 1.92738 A16 1.90010 0.00038 0.01353 0.01879 0.03201 1.93210 A17 1.93403 0.00084 -0.00298 -0.01843 -0.02184 1.91219 A18 1.87168 0.00130 0.00184 0.03549 0.03760 1.90928 A19 1.98376 -0.00374 -0.00338 -0.03108 -0.03479 1.94898 A20 1.87329 -0.00014 0.00003 0.00414 0.00434 1.87763 A21 1.89922 0.00066 -0.00507 0.00500 -0.00104 1.89818 A22 1.89829 0.00127 0.01002 0.00752 0.01788 1.91617 A23 1.93087 0.00024 0.00255 0.00041 0.00290 1.93377 A24 1.94241 -0.00153 -0.00808 -0.02447 -0.03260 1.90981 A25 1.90503 0.00343 -0.00047 0.00437 0.00391 1.90894 A26 1.89766 0.00028 0.00052 0.00590 0.00631 1.90397 A27 1.89384 -0.00138 0.00223 0.00127 0.00349 1.89732 A28 1.89304 -0.00109 0.00346 0.01334 0.01683 1.90987 D1 -3.12209 0.00012 0.00909 -0.00296 0.00626 -3.11583 D2 0.04094 -0.00084 -0.01675 -0.00563 -0.02244 0.01850 D3 -1.00410 -0.00012 0.00385 -0.00657 -0.00275 -1.00685 D4 2.15893 -0.00108 -0.02199 -0.00924 -0.03145 2.12747 D5 1.03819 0.00107 0.01570 0.00855 0.02445 1.06263 D6 -2.08197 0.00011 -0.01014 0.00588 -0.00426 -2.08622 D7 2.93070 0.00421 0.15167 0.05823 0.21019 3.14089 D8 -0.23278 0.00520 0.17831 0.06138 0.23941 0.00662 D9 0.79162 0.00447 -0.03126 0.15149 0.11999 0.91162 D10 -1.43528 0.00286 -0.02760 0.18742 0.15966 -1.27561 D11 2.85433 0.00122 -0.03704 0.15895 0.12230 2.97663 D12 0.95803 -0.00327 -0.02299 -0.07934 -0.10245 0.85557 D13 2.99742 -0.00223 -0.02350 -0.06364 -0.08752 2.90990 D14 -1.18711 -0.00203 -0.01174 -0.04890 -0.06141 -1.24852 D15 3.13347 0.00006 -0.02560 -0.10903 -0.13411 2.99936 D16 -1.11032 0.00110 -0.02611 -0.09332 -0.11918 -1.22950 D17 0.98833 0.00129 -0.01435 -0.07858 -0.09306 0.89527 D18 -1.03601 0.00003 -0.01139 -0.06837 -0.07925 -1.11526 D19 1.00339 0.00107 -0.01190 -0.05267 -0.06432 0.93907 D20 3.10204 0.00127 -0.00014 -0.03793 -0.03820 3.06384 D21 -0.91954 -0.00023 0.01710 0.00945 0.02626 -0.89329 D22 1.19218 -0.00074 0.01407 0.00073 0.01457 1.20674 D23 -3.00221 -0.00083 0.01308 0.00489 0.01769 -2.98452 D24 3.10320 0.00030 0.01560 0.07540 0.09113 -3.08886 D25 -1.06827 -0.00022 0.01256 0.06668 0.07944 -0.98882 D26 1.02053 -0.00030 0.01158 0.07084 0.08257 1.10310 D27 0.98950 0.00116 0.00932 0.02948 0.03887 1.02837 D28 3.10122 0.00064 0.00628 0.02076 0.02718 3.12840 D29 -1.09317 0.00056 0.00529 0.02492 0.03031 -1.06286 Item Value Threshold Converged? Maximum Force 0.007812 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.760910 0.001800 NO RMS Displacement 0.193179 0.001200 NO Predicted change in Energy=-2.803087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185599 -0.038120 0.147550 2 6 0 0.071165 0.369095 1.600663 3 8 0 1.045989 -0.244438 2.303723 4 6 0 1.187946 -0.039306 3.750020 5 6 0 -0.118525 -0.285515 4.533160 6 1 0 -0.555133 -1.246189 4.227463 7 1 0 0.105537 -0.349567 5.603449 8 1 0 -0.846181 0.500752 4.356340 9 6 0 1.745610 1.356578 3.972588 10 1 0 2.641837 1.519230 3.363311 11 1 0 0.990894 2.096234 3.701592 12 1 0 2.011483 1.477404 5.027320 13 1 0 1.930838 -0.795623 4.002105 14 8 0 -0.760343 1.131122 2.051893 15 1 0 -0.590172 0.484026 -0.414599 16 1 0 1.171902 0.213042 -0.251356 17 1 0 0.062938 -1.119106 0.038944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513425 0.000000 3 O 2.330648 1.349444 0.000000 4 C 3.739317 2.456365 1.467653 0.000000 5 C 4.403097 3.010654 2.515585 1.542982 0.000000 6 H 4.319005 3.146660 2.695899 2.173210 1.098623 7 H 5.465368 4.066934 3.432739 2.168656 1.095366 8 H 4.366791 2.907338 2.889438 2.190196 1.085801 9 C 4.360015 3.066744 2.416160 1.519545 2.546706 10 H 4.335846 3.322363 2.603840 2.166190 3.499322 11 H 4.223172 2.871030 2.726869 2.145159 2.755911 12 H 5.426123 4.090863 3.363762 2.147118 2.808739 13 H 4.298519 3.252980 1.992803 1.089702 2.177641 14 O 2.426614 1.214784 2.284386 2.837142 2.928392 15 H 1.091086 2.124113 3.255297 4.558468 5.029410 16 H 1.093162 2.160081 2.598763 4.009358 4.980497 17 H 1.093331 2.157262 2.619286 4.025382 4.574471 6 7 8 9 10 6 H 0.000000 7 H 1.770242 0.000000 8 H 1.775703 1.784403 0.000000 9 C 3.483214 2.874105 2.756282 0.000000 10 H 4.314502 3.865674 3.766919 1.095854 0.000000 11 H 3.720019 3.222245 2.519743 1.090929 1.781286 12 H 3.826911 2.702291 3.093592 1.094416 1.779894 13 H 2.536503 2.468804 3.085110 2.160359 2.504421 14 O 3.229060 3.944077 2.390651 3.165392 3.666781 15 H 4.954151 6.115210 4.777832 5.046250 5.078399 16 H 5.017153 5.977659 5.038482 4.413447 4.114931 17 H 4.235782 5.617627 4.700037 4.943071 4.966181 11 12 13 14 15 11 H 0.000000 12 H 1.783846 0.000000 13 H 3.055592 2.494839 0.000000 14 O 2.592254 4.081188 3.841632 0.000000 15 H 4.694892 6.113092 5.244070 2.555636 0.000000 16 H 4.382348 5.492533 4.436814 3.143469 1.790248 17 H 4.961301 5.951688 4.393215 3.129423 1.789494 16 17 16 H 0.000000 17 H 1.757468 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.518635 -0.252935 -0.300919 2 6 0 1.119264 0.115722 0.142149 3 8 0 0.230969 -0.456265 -0.697351 4 6 0 -1.214362 -0.275986 -0.517005 5 6 0 -1.635399 1.203694 -0.398391 6 1 0 -1.179840 1.782233 -1.213702 7 1 0 -2.722788 1.282079 -0.504537 8 1 0 -1.326662 1.633610 0.549669 9 6 0 -1.642918 -1.101128 0.684868 10 1 0 -1.284052 -2.132777 0.596480 11 1 0 -1.233867 -0.657729 1.593824 12 1 0 -2.735569 -1.113542 0.745748 13 1 0 -1.601294 -0.708829 -1.439166 14 8 0 0.847433 0.807549 1.102973 15 1 0 3.226282 0.192807 0.399809 16 1 0 2.646927 -1.338279 -0.324838 17 1 0 2.712325 0.113957 -1.312476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4915010 1.7881493 1.6897117 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.2124107528 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.72D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998716 -0.050037 0.007759 0.001530 Ang= -5.81 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=32079007. 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) = -347.020268617 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0093 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 -0.005145221 0.003183850 -0.001765702 2 6 0.002873731 -0.000331654 0.000600293 3 8 -0.002646525 -0.005312202 0.004282577 4 6 -0.010816109 0.007926538 -0.004039579 5 6 0.007886251 -0.009552516 -0.005000869 6 1 -0.000245081 0.001570084 0.001199270 7 1 0.000817369 0.000808777 0.000331268 8 1 -0.000994163 0.001999468 -0.000209577 9 6 0.003140523 -0.000364851 0.002655262 10 1 -0.000160214 -0.000058204 0.001022841 11 1 0.000308355 0.002320055 0.000762700 12 1 0.000518354 0.002375038 0.000854189 13 1 0.000853648 -0.001899954 0.002056028 14 8 0.002946987 -0.001907933 -0.002177083 15 1 0.000530059 -0.000940145 -0.001921621 16 1 0.000902175 0.001135016 0.000618632 17 1 -0.000770138 -0.000951368 0.000731371 ------------------------------------------------------------------- Cartesian Forces: Max 0.010816109 RMS 0.003292478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007367037 RMS 0.002173685 Search for a local minimum. Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 17 18 DE= -2.48D-03 DEPred=-2.80D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 2.0430D-01 1.5669D+00 Trust test= 8.83D-01 RLast= 5.22D-01 DXMaxT set to 2.04D-01 ITU= 1 0 0 -1 -1 0 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00005 0.00176 0.00237 0.00247 0.01369 Eigenvalues --- 0.03834 0.05172 0.05250 0.05289 0.05526 Eigenvalues --- 0.05718 0.05821 0.06974 0.07279 0.07512 Eigenvalues --- 0.12203 0.15203 0.15957 0.15989 0.16002 Eigenvalues --- 0.16056 0.16480 0.16589 0.16803 0.17164 Eigenvalues --- 0.20564 0.22880 0.25697 0.27211 0.27590 Eigenvalues --- 0.28646 0.29638 0.32870 0.34235 0.34567 Eigenvalues --- 0.34765 0.34809 0.34812 0.34820 0.34831 Eigenvalues --- 0.34841 0.34964 0.35995 0.39216 0.82149 RFO step: Lambda=-3.42295983D-03 EMin=-4.56652890D-05 Quartic linear search produced a step of 0.01673. Iteration 1 RMS(Cart)= 0.12535515 RMS(Int)= 0.01051497 Iteration 2 RMS(Cart)= 0.01816691 RMS(Int)= 0.00035984 Iteration 3 RMS(Cart)= 0.00026528 RMS(Int)= 0.00033076 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85996 0.00125 -0.00010 -0.00178 -0.00188 2.85807 R2 2.06185 0.00016 -0.00004 -0.00169 -0.00173 2.06012 R3 2.06578 0.00085 -0.00003 0.00321 0.00318 2.06896 R4 2.06610 0.00095 -0.00002 0.00309 0.00307 2.06917 R5 2.55008 0.00117 0.00024 0.00672 0.00696 2.55704 R6 2.29561 -0.00402 0.00001 -0.00454 -0.00453 2.29108 R7 2.77346 0.00048 0.00035 -0.00181 -0.00146 2.77201 R8 2.91581 -0.00737 0.00038 -0.02541 -0.02503 2.89078 R9 2.87152 0.00610 0.00011 0.01958 0.01969 2.89121 R10 2.05924 0.00238 -0.00023 0.00587 0.00565 2.06488 R11 2.07610 -0.00161 0.00005 -0.00603 -0.00597 2.07012 R12 2.06994 0.00044 -0.00003 0.00036 0.00033 2.07028 R13 2.05187 0.00215 -0.00008 0.01164 0.01156 2.06343 R14 2.07086 -0.00071 0.00002 -0.00085 -0.00083 2.07004 R15 2.06156 0.00117 -0.00015 -0.00029 -0.00044 2.06112 R16 2.06815 0.00121 0.00003 0.00335 0.00339 2.07153 A1 1.88826 0.00374 -0.00061 0.01396 0.01338 1.90164 A2 1.93560 -0.00213 0.00028 -0.01040 -0.01013 1.92548 A3 1.93149 -0.00157 0.00022 -0.00834 -0.00814 1.92335 A4 1.92149 -0.00066 0.00005 -0.00040 -0.00032 1.92117 A5 1.92006 -0.00085 -0.00004 -0.00125 -0.00127 1.91879 A6 1.86726 0.00137 0.00012 0.00611 0.00618 1.87344 A7 1.89999 0.00589 -0.00008 0.02302 0.02294 1.92293 A8 2.18608 -0.00365 0.00020 -0.00891 -0.00872 2.17736 A9 2.19709 -0.00224 -0.00012 -0.01410 -0.01421 2.18288 A10 2.11735 0.00111 -0.00035 -0.02601 -0.02636 2.09099 A11 1.97791 -0.00300 -0.00089 -0.03232 -0.03488 1.94304 A12 1.88413 0.00399 0.00023 0.05924 0.05971 1.94384 A13 1.76899 -0.00011 -0.00013 0.00349 0.00288 1.77187 A14 1.96382 0.00249 -0.00015 0.02567 0.02545 1.98926 A15 1.92738 -0.00207 0.00046 -0.03344 -0.03327 1.89411 A16 1.93210 -0.00154 0.00054 -0.02460 -0.02385 1.90826 A17 1.91219 0.00227 -0.00037 0.01266 0.01227 1.92446 A18 1.90928 -0.00153 0.00063 0.00188 0.00239 1.91167 A19 1.94898 -0.00079 -0.00058 -0.01644 -0.01707 1.93191 A20 1.87763 0.00003 0.00007 0.00575 0.00574 1.88337 A21 1.89818 -0.00032 -0.00002 0.01257 0.01259 1.91077 A22 1.91617 0.00040 0.00030 -0.01547 -0.01532 1.90084 A23 1.93377 -0.00050 0.00005 -0.00296 -0.00291 1.93085 A24 1.90981 0.00258 -0.00055 0.01633 0.01572 1.92553 A25 1.90894 0.00263 0.00007 0.00884 0.00886 1.91780 A26 1.90397 -0.00089 0.00011 -0.00147 -0.00138 1.90259 A27 1.89732 -0.00137 0.00006 -0.01141 -0.01134 1.88598 A28 1.90987 -0.00253 0.00028 -0.00970 -0.00951 1.90036 D1 -3.11583 0.00005 0.00010 -0.00567 -0.00556 -3.12139 D2 0.01850 -0.00002 -0.00038 -0.00451 -0.00488 0.01362 D3 -1.00685 0.00033 -0.00005 -0.00357 -0.00365 -1.01050 D4 2.12747 0.00026 -0.00053 -0.00241 -0.00297 2.12451 D5 1.06263 -0.00032 0.00041 -0.00792 -0.00748 1.05516 D6 -2.08622 -0.00039 -0.00007 -0.00676 -0.00680 -2.09302 D7 3.14089 0.00106 0.00352 0.03858 0.04210 -3.10020 D8 0.00662 0.00114 0.00401 0.03738 0.04138 0.04801 D9 0.91162 0.00439 0.00201 0.25105 0.25277 1.16439 D10 -1.27561 0.00025 0.00267 0.19559 0.19885 -1.07676 D11 2.97663 0.00049 0.00205 0.19873 0.20047 -3.10609 D12 0.85557 -0.00262 -0.00171 0.01522 0.01405 0.86962 D13 2.90990 -0.00215 -0.00146 0.03067 0.02977 2.93967 D14 -1.24852 -0.00323 -0.00103 0.00159 0.00119 -1.24733 D15 2.99936 0.00233 -0.00224 0.08938 0.08686 3.08622 D16 -1.22950 0.00280 -0.00199 0.10483 0.10258 -1.12692 D17 0.89527 0.00173 -0.00156 0.07575 0.07400 0.96927 D18 -1.11526 0.00058 -0.00133 0.05079 0.04908 -1.06617 D19 0.93907 0.00104 -0.00108 0.06624 0.06481 1.00387 D20 3.06384 -0.00003 -0.00064 0.03715 0.03623 3.10006 D21 -0.89329 -0.00044 0.00044 -0.03450 -0.03334 -0.92662 D22 1.20674 -0.00019 0.00024 -0.02763 -0.02668 1.18007 D23 -2.98452 -0.00011 0.00030 -0.02418 -0.02312 -3.00764 D24 -3.08886 -0.00128 0.00152 -0.05491 -0.05395 3.14038 D25 -0.98882 -0.00103 0.00133 -0.04804 -0.04729 -1.03611 D26 1.10310 -0.00096 0.00138 -0.04459 -0.04373 1.05936 D27 1.02837 0.00077 0.00065 -0.01143 -0.01097 1.01740 D28 3.12840 0.00101 0.00045 -0.00457 -0.00431 3.12409 D29 -1.06286 0.00109 0.00051 -0.00111 -0.00076 -1.06362 Item Value Threshold Converged? Maximum Force 0.007367 0.000450 NO RMS Force 0.002174 0.000300 NO Maximum Displacement 0.512821 0.001800 NO RMS Displacement 0.135807 0.001200 NO Predicted change in Energy=-2.056474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140318 -0.055601 0.147548 2 6 0 0.166364 0.441758 1.575622 3 8 0 1.031353 -0.294794 2.310628 4 6 0 1.183182 -0.025102 3.744490 5 6 0 -0.094079 -0.367868 4.513387 6 1 0 -0.438127 -1.373568 4.248366 7 1 0 0.111501 -0.354787 5.589389 8 1 0 -0.881931 0.355871 4.294810 9 6 0 1.696793 1.394391 3.993555 10 1 0 2.610792 1.580446 3.419160 11 1 0 0.941237 2.126554 3.705994 12 1 0 1.930924 1.524986 5.056475 13 1 0 1.958279 -0.743988 4.020890 14 8 0 -0.488970 1.371196 1.995816 15 1 0 -0.545934 0.563492 -0.430598 16 1 0 1.143654 -0.012377 -0.288493 17 1 0 -0.183972 -1.100989 0.117127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512428 0.000000 3 O 2.351610 1.353125 0.000000 4 C 3.745195 2.440464 1.466883 0.000000 5 C 4.383264 3.058397 2.474689 1.529735 0.000000 6 H 4.346072 3.287001 2.660443 2.168155 1.095463 7 H 5.450136 4.092410 3.405878 2.158900 1.095543 8 H 4.291164 2.915525 2.832137 2.170872 1.091918 9 C 4.395095 3.015978 2.475561 1.529964 2.565737 10 H 4.413993 3.266568 2.690724 2.172946 3.508502 11 H 4.250389 2.824438 2.796086 2.165558 2.818848 12 H 5.459129 4.050110 3.414748 2.164069 2.824620 13 H 4.333779 3.255194 1.996488 1.092690 2.143874 14 O 2.418231 1.212386 2.277282 2.793492 3.085198 15 H 1.090170 2.132394 3.277012 4.557152 5.051197 16 H 1.094844 2.153197 2.616829 4.033196 4.971560 17 H 1.094955 2.151746 2.634086 4.022984 4.457875 6 7 8 9 10 6 H 0.000000 7 H 1.771538 0.000000 8 H 1.786079 1.779853 0.000000 9 C 3.504913 2.849468 2.796265 0.000000 10 H 4.325470 3.834251 3.803348 1.095417 0.000000 11 H 3.801009 3.223770 2.608824 1.090696 1.779865 12 H 3.829760 2.669803 3.139923 1.096207 1.773724 13 H 2.488148 2.454029 3.058025 2.154481 2.488141 14 O 3.551098 4.031545 2.543753 2.961260 3.417341 15 H 5.065227 6.125006 4.741886 5.029249 5.081313 16 H 4.993792 5.977632 5.024467 4.541023 4.293747 17 H 4.148015 5.530803 4.479132 4.979046 5.089619 11 12 13 14 15 11 H 0.000000 12 H 1.779090 0.000000 13 H 3.061625 2.494279 0.000000 14 O 2.353884 3.904763 3.816276 0.000000 15 H 4.665429 6.096496 5.272223 2.557950 0.000000 16 H 4.535628 5.617112 4.446307 3.130144 1.790678 17 H 4.956117 5.980442 4.467220 3.119967 1.789279 16 17 16 H 0.000000 17 H 1.764142 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.531346 0.144976 -0.337246 2 6 0 1.118025 -0.060624 0.160438 3 8 0 0.231366 0.227081 -0.820383 4 6 0 -1.207903 0.148677 -0.548163 5 6 0 -1.643933 1.219905 0.453054 6 1 0 -1.266588 2.201634 0.146691 7 1 0 -2.737876 1.272771 0.479671 8 1 0 -1.276544 0.984772 1.454065 9 6 0 -1.625571 -1.271267 -0.160731 10 1 0 -1.287721 -1.991863 -0.913418 11 1 0 -1.199008 -1.541123 0.806141 12 1 0 -2.718089 -1.334054 -0.096454 13 1 0 -1.628697 0.395486 -1.525910 14 8 0 0.825744 -0.436207 1.275512 15 1 0 3.228579 -0.111697 0.460536 16 1 0 2.719580 -0.479896 -1.216330 17 1 0 2.677697 1.186974 -0.640146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5013960 1.7614226 1.7166869 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.2541508126 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.64D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.925015 -0.379919 0.000490 -0.002921 Ang= -44.66 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=32079007. 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) = -347.021548999 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0094 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 -0.000368427 0.000436091 -0.000303875 2 6 0.003087994 -0.001515667 0.001243098 3 8 -0.001677086 0.000247969 0.001670422 4 6 -0.000707863 0.002210715 -0.000343391 5 6 0.001463886 0.000608835 -0.001943504 6 1 -0.000529347 0.000450858 -0.000060451 7 1 0.000120563 0.000476293 0.000218957 8 1 -0.000993259 -0.000728481 0.000339126 9 6 -0.000198768 -0.000918799 0.000499696 10 1 -0.000098862 -0.000201481 -0.000054343 11 1 0.000834075 0.000620493 0.000698026 12 1 0.000212091 -0.000793372 0.000042413 13 1 0.001342677 -0.000556096 -0.000538626 14 8 -0.002429648 -0.000242039 -0.000798766 15 1 -0.000020739 -0.000154926 -0.000781315 16 1 -0.000018461 0.000060201 0.000051456 17 1 -0.000018828 -0.000000596 0.000061077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087994 RMS 0.000957377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006156763 RMS 0.001209713 Search for a local minimum. Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.28D-03 DEPred=-2.06D-03 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 3.4358D-01 1.3455D+00 Trust test= 6.23D-01 RLast= 4.48D-01 DXMaxT set to 3.44D-01 ITU= 1 1 0 0 -1 -1 0 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00006 0.00237 0.00239 0.00274 0.02065 Eigenvalues --- 0.03544 0.04485 0.05193 0.05320 0.05395 Eigenvalues --- 0.05580 0.05733 0.07061 0.07246 0.07535 Eigenvalues --- 0.12249 0.13898 0.15721 0.15957 0.16008 Eigenvalues --- 0.16019 0.16195 0.16648 0.16735 0.17428 Eigenvalues --- 0.20833 0.22705 0.25243 0.26744 0.27946 Eigenvalues --- 0.28665 0.29775 0.32885 0.34140 0.34568 Eigenvalues --- 0.34762 0.34810 0.34812 0.34824 0.34835 Eigenvalues --- 0.34842 0.35019 0.35978 0.39025 0.82176 RFO step: Lambda=-1.36752115D-03 EMin=-5.55275545D-05 Quartic linear search produced a step of -0.21061. Iteration 1 RMS(Cart)= 0.11181544 RMS(Int)= 0.00560875 Iteration 2 RMS(Cart)= 0.00678409 RMS(Int)= 0.00014562 Iteration 3 RMS(Cart)= 0.00003232 RMS(Int)= 0.00014475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85807 0.00081 0.00040 0.00435 0.00474 2.86282 R2 2.06012 0.00034 0.00036 -0.00020 0.00016 2.06028 R3 2.06896 -0.00004 -0.00067 0.00308 0.00241 2.07137 R4 2.06917 0.00000 -0.00065 0.00302 0.00238 2.07154 R5 2.55704 -0.00061 -0.00147 0.00251 0.00104 2.55808 R6 2.29108 0.00085 0.00095 -0.00296 -0.00200 2.28907 R7 2.77201 -0.00076 0.00031 -0.00776 -0.00745 2.76456 R8 2.89078 -0.00095 0.00527 -0.03000 -0.02473 2.86605 R9 2.89121 -0.00078 -0.00415 0.01467 0.01052 2.90173 R10 2.06488 0.00118 -0.00119 0.01133 0.01014 2.07502 R11 2.07012 -0.00024 0.00126 -0.00649 -0.00524 2.06489 R12 2.07028 0.00024 -0.00007 0.00255 0.00248 2.07275 R13 2.06343 0.00017 -0.00243 0.00972 0.00728 2.07071 R14 2.07004 -0.00008 0.00017 -0.00187 -0.00169 2.06835 R15 2.06112 -0.00036 0.00009 0.00340 0.00350 2.06461 R16 2.07153 -0.00001 -0.00071 0.00291 0.00220 2.07373 A1 1.90164 0.00112 -0.00282 0.02578 0.02298 1.92462 A2 1.92548 -0.00028 0.00213 -0.01317 -0.01106 1.91442 A3 1.92335 -0.00025 0.00171 -0.01046 -0.00878 1.91457 A4 1.92117 -0.00037 0.00007 -0.00363 -0.00353 1.91763 A5 1.91879 -0.00031 0.00027 -0.00287 -0.00260 1.91619 A6 1.87344 0.00006 -0.00130 0.00372 0.00235 1.87578 A7 1.92293 -0.00083 -0.00483 0.01826 0.01341 1.93634 A8 2.17736 -0.00149 0.00184 -0.01555 -0.01373 2.16363 A9 2.18288 0.00232 0.00299 -0.00264 0.00033 2.18321 A10 2.09099 0.00616 0.00555 0.01272 0.01827 2.10927 A11 1.94304 -0.00164 0.00735 -0.00414 0.00258 1.94561 A12 1.94384 0.00282 -0.01258 0.04480 0.03176 1.97560 A13 1.77187 -0.00092 -0.00061 -0.00991 -0.01010 1.76177 A14 1.98926 -0.00020 -0.00536 0.02294 0.01698 2.00624 A15 1.89411 0.00135 0.00701 -0.02770 -0.02061 1.87350 A16 1.90826 -0.00153 0.00502 -0.03334 -0.02812 1.88014 A17 1.92446 0.00037 -0.00258 0.02018 0.01755 1.94202 A18 1.91167 -0.00056 -0.00050 -0.01390 -0.01434 1.89733 A19 1.93191 0.00158 0.00360 0.00493 0.00845 1.94036 A20 1.88337 0.00017 -0.00121 0.00615 0.00503 1.88840 A21 1.91077 -0.00112 -0.00265 -0.00376 -0.00657 1.90420 A22 1.90084 -0.00050 0.00323 -0.01401 -0.01076 1.89009 A23 1.93085 -0.00049 0.00061 -0.00606 -0.00547 1.92538 A24 1.92553 0.00207 -0.00331 0.03127 0.02790 1.95343 A25 1.91780 -0.00136 -0.00187 0.00411 0.00220 1.92000 A26 1.90259 -0.00045 0.00029 -0.00492 -0.00466 1.89793 A27 1.88598 0.00040 0.00239 -0.00993 -0.00755 1.87843 A28 1.90036 -0.00020 0.00200 -0.01562 -0.01369 1.88667 D1 -3.12139 -0.00031 0.00117 -0.01108 -0.00989 -3.13128 D2 0.01362 0.00041 0.00103 0.00030 0.00132 0.01494 D3 -1.01050 -0.00023 0.00077 -0.00733 -0.00660 -1.01710 D4 2.12451 0.00049 0.00062 0.00405 0.00462 2.12912 D5 1.05516 -0.00048 0.00157 -0.01736 -0.01574 1.03941 D6 -2.09302 0.00023 0.00143 -0.00598 -0.00453 -2.09755 D7 -3.10020 -0.00145 -0.00887 0.01445 0.00562 -3.09458 D8 0.04801 -0.00216 -0.00872 0.00308 -0.00568 0.04233 D9 1.16439 -0.00161 -0.05324 -0.09186 -0.14494 1.01945 D10 -1.07676 -0.00229 -0.04188 -0.15557 -0.19767 -1.27444 D11 -3.10609 -0.00122 -0.04222 -0.13063 -0.17278 3.00432 D12 0.86962 -0.00116 -0.00296 -0.06306 -0.06603 0.80359 D13 2.93967 -0.00106 -0.00627 -0.05183 -0.05819 2.88148 D14 -1.24733 -0.00104 -0.00025 -0.07503 -0.07541 -1.32274 D15 3.08622 0.00115 -0.01829 0.01370 -0.00450 3.08172 D16 -1.12692 0.00125 -0.02161 0.02492 0.00334 -1.12358 D17 0.96927 0.00127 -0.01559 0.00172 -0.01388 0.95539 D18 -1.06617 0.00003 -0.01034 -0.03406 -0.04429 -1.11046 D19 1.00387 0.00013 -0.01365 -0.02283 -0.03645 0.96742 D20 3.10006 0.00015 -0.00763 -0.04603 -0.05367 3.04639 D21 -0.92662 -0.00006 0.00702 0.06271 0.06990 -0.85673 D22 1.18007 0.00042 0.00562 0.07316 0.07894 1.25901 D23 -3.00764 0.00061 0.00487 0.07618 0.08124 -2.92641 D24 3.14038 -0.00006 0.01136 0.01132 0.02257 -3.12023 D25 -1.03611 0.00042 0.00996 0.02177 0.03162 -1.00450 D26 1.05936 0.00061 0.00921 0.02479 0.03391 1.09328 D27 1.01740 -0.00053 0.00231 0.05599 0.05824 1.07563 D28 3.12409 -0.00005 0.00091 0.06644 0.06728 -3.09182 D29 -1.06362 0.00014 0.00016 0.06946 0.06958 -0.99404 Item Value Threshold Converged? Maximum Force 0.006157 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.368723 0.001800 NO RMS Displacement 0.113521 0.001200 NO Predicted change in Energy=-9.026515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130835 -0.085517 0.124507 2 6 0 0.098520 0.387004 1.563506 3 8 0 1.051103 -0.233750 2.298145 4 6 0 1.174267 0.018409 3.733916 5 6 0 -0.109059 -0.318023 4.468842 6 1 0 -0.506414 -1.284811 4.150401 7 1 0 0.104763 -0.372658 5.543265 8 1 0 -0.870809 0.453176 4.308516 9 6 0 1.762788 1.399370 4.057099 10 1 0 2.671486 1.571642 3.471806 11 1 0 1.053468 2.203906 3.849150 12 1 0 2.036266 1.451905 5.118546 13 1 0 1.920077 -0.736907 4.014964 14 8 0 -0.684090 1.207919 1.988866 15 1 0 -0.633185 0.428557 -0.459151 16 1 0 1.120574 0.107212 -0.305325 17 1 0 -0.039205 -1.167817 0.087113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514938 0.000000 3 O 2.365073 1.353678 0.000000 4 C 3.758642 2.450260 1.462940 0.000000 5 C 4.357162 2.996854 2.462722 1.516650 0.000000 6 H 4.248790 3.138938 2.638454 2.167148 1.092691 7 H 5.426424 4.051618 3.383143 2.137876 1.096855 8 H 4.335829 2.911882 2.864821 2.168299 1.095772 9 C 4.509261 3.164282 2.503496 1.535531 2.573477 10 H 4.517244 3.415426 2.694914 2.173224 3.506615 11 H 4.468297 3.072008 2.889254 2.191865 2.845279 12 H 5.561902 4.186548 3.430253 2.171440 2.856078 13 H 4.331438 3.254366 1.988907 1.098054 2.121052 14 O 2.410999 1.211326 2.277050 2.813116 2.968070 15 H 1.090254 2.151339 3.298205 4.584421 5.011707 16 H 1.096121 2.148349 2.626621 4.040574 4.948282 17 H 1.096214 2.148527 2.636269 4.022290 4.463920 6 7 8 9 10 6 H 0.000000 7 H 1.773593 0.000000 8 H 1.782802 1.777174 0.000000 9 C 3.516079 2.845667 2.809684 0.000000 10 H 4.326530 3.828748 3.807743 1.094521 0.000000 11 H 3.833423 3.226259 2.641763 1.092546 1.777676 12 H 3.859034 2.690747 3.178788 1.097369 1.769065 13 H 2.491265 2.400781 3.048198 2.142474 2.487777 14 O 3.304164 3.969164 2.446482 3.209587 3.686638 15 H 4.919316 6.100452 4.773648 5.203814 5.261171 16 H 4.943511 5.955514 5.037144 4.594872 4.337811 17 H 4.091733 5.515669 4.597763 5.059487 5.129194 11 12 13 14 15 11 H 0.000000 12 H 1.772784 0.000000 13 H 3.070324 2.454035 0.000000 14 O 2.733451 4.153885 3.830027 0.000000 15 H 4.955616 6.267688 5.281587 2.569589 0.000000 16 H 4.654062 5.662602 4.473996 3.119564 1.789579 17 H 5.168692 6.040350 4.410497 3.110733 1.788750 16 17 16 H 0.000000 17 H 1.767708 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.546374 -0.176849 -0.349026 2 6 0 1.137000 0.028423 0.167274 3 8 0 0.223430 -0.301377 -0.775629 4 6 0 -1.207800 -0.129667 -0.526050 5 6 0 -1.545595 1.312678 -0.200840 6 1 0 -1.060710 2.000238 -0.898066 7 1 0 -2.630808 1.447604 -0.285675 8 1 0 -1.246081 1.568458 0.821697 9 6 0 -1.779500 -1.165363 0.452903 10 1 0 -1.472995 -2.174533 0.160315 11 1 0 -1.450756 -0.982135 1.478580 12 1 0 -2.876256 -1.133042 0.435535 13 1 0 -1.620226 -0.346260 -1.520392 14 8 0 0.875678 0.438668 1.276652 15 1 0 3.272543 0.081867 0.421948 16 1 0 2.680334 -1.221882 -0.651422 17 1 0 2.709213 0.446026 -1.236266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5247209 1.7286178 1.6780379 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.9752156755 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.73D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960774 0.276632 -0.001373 0.019668 Ang= 32.20 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=32079007. 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) = -347.020774762 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0094 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 0.003906107 -0.002690546 0.001380665 2 6 -0.000338098 0.001048383 0.000487632 3 8 0.001079178 0.002616657 -0.003288781 4 6 0.006024626 -0.004267591 0.001207295 5 6 -0.005848499 0.007315272 0.006137491 6 1 0.000270926 -0.001220116 -0.000725073 7 1 -0.000596568 -0.000732588 0.000089059 8 1 0.000931957 -0.003038785 0.000156603 9 6 -0.002708486 -0.001471589 -0.003460705 10 1 0.000126897 -0.000135899 -0.000584713 11 1 -0.001117873 -0.000361822 -0.001080184 12 1 -0.001009628 -0.001773639 -0.000681784 13 1 0.000138101 0.001497013 -0.002110632 14 8 -0.000416732 0.002668501 0.002154019 15 1 -0.000292908 0.000779116 0.001406458 16 1 -0.000686087 -0.000789338 -0.000428497 17 1 0.000537088 0.000556972 -0.000658854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007315272 RMS 0.002392031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006662783 RMS 0.002233429 Search for a local minimum. Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 DE= 7.74D-04 DEPred=-9.03D-04 R=-8.58D-01 Trust test=-8.58D-01 RLast= 3.88D-01 DXMaxT set to 1.72D-01 ITU= -1 1 1 0 0 -1 -1 0 0 0 1 1 1 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69404. Iteration 1 RMS(Cart)= 0.07848856 RMS(Int)= 0.00276891 Iteration 2 RMS(Cart)= 0.00319339 RMS(Int)= 0.00003768 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00003751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86282 -0.00087 -0.00329 0.00000 -0.00329 2.85953 R2 2.06028 -0.00018 -0.00011 0.00000 -0.00011 2.06017 R3 2.07137 -0.00059 -0.00167 0.00000 -0.00167 2.06969 R4 2.07154 -0.00061 -0.00165 0.00000 -0.00165 2.06989 R5 2.55808 -0.00355 -0.00073 0.00000 -0.00073 2.55736 R6 2.28907 0.00283 0.00139 0.00000 0.00139 2.29047 R7 2.76456 -0.00207 0.00517 0.00000 0.00517 2.76973 R8 2.86605 0.00666 0.01716 0.00000 0.01716 2.88321 R9 2.90173 -0.00639 -0.00730 0.00000 -0.00730 2.89443 R10 2.07502 -0.00148 -0.00704 0.00000 -0.00704 2.06799 R11 2.06489 0.00119 0.00363 0.00000 0.00363 2.06852 R12 2.07275 0.00001 -0.00172 0.00000 -0.00172 2.07103 R13 2.07071 -0.00281 -0.00505 0.00000 -0.00505 2.06565 R14 2.06835 0.00040 0.00118 0.00000 0.00118 2.06952 R15 2.06461 0.00067 -0.00243 0.00000 -0.00243 2.06219 R16 2.07373 -0.00100 -0.00152 0.00000 -0.00152 2.07220 A1 1.92462 -0.00282 -0.01595 0.00000 -0.01596 1.90866 A2 1.91442 0.00158 0.00767 0.00000 0.00768 1.92210 A3 1.91457 0.00128 0.00609 0.00000 0.00610 1.92067 A4 1.91763 0.00044 0.00245 0.00000 0.00244 1.92008 A5 1.91619 0.00058 0.00180 0.00000 0.00180 1.91799 A6 1.87578 -0.00100 -0.00163 0.00000 -0.00161 1.87417 A7 1.93634 -0.00399 -0.00930 0.00000 -0.00930 1.92704 A8 2.16363 0.00379 0.00953 0.00000 0.00953 2.17316 A9 2.18321 0.00020 -0.00023 0.00000 -0.00023 2.18298 A10 2.10927 -0.00448 -0.01268 0.00000 -0.01268 2.09658 A11 1.94561 0.00636 -0.00179 0.00000 -0.00158 1.94403 A12 1.97560 -0.00622 -0.02204 0.00000 -0.02196 1.95364 A13 1.76177 -0.00012 0.00701 0.00000 0.00694 1.76872 A14 2.00624 -0.00200 -0.01178 0.00000 -0.01165 1.99459 A15 1.87350 0.00014 0.01430 0.00000 0.01430 1.88780 A16 1.88014 0.00232 0.01951 0.00000 0.01946 1.89960 A17 1.94202 -0.00192 -0.01218 0.00000 -0.01217 1.92984 A18 1.89733 0.00120 0.00996 0.00000 0.00995 1.90728 A19 1.94036 0.00173 -0.00586 0.00000 -0.00585 1.93451 A20 1.88840 -0.00018 -0.00349 0.00000 -0.00350 1.88489 A21 1.90420 -0.00035 0.00456 0.00000 0.00459 1.90879 A22 1.89009 -0.00050 0.00746 0.00000 0.00747 1.89755 A23 1.92538 0.00023 0.00380 0.00000 0.00380 1.92918 A24 1.95343 -0.00146 -0.01937 0.00000 -0.01935 1.93408 A25 1.92000 -0.00231 -0.00153 0.00000 -0.00152 1.91848 A26 1.89793 0.00060 0.00323 0.00000 0.00324 1.90117 A27 1.87843 0.00127 0.00524 0.00000 0.00524 1.88368 A28 1.88667 0.00184 0.00950 0.00000 0.00952 1.89619 D1 -3.13128 0.00036 0.00686 0.00000 0.00686 -3.12442 D2 0.01494 -0.00036 -0.00092 0.00000 -0.00092 0.01402 D3 -1.01710 0.00013 0.00458 0.00000 0.00459 -1.01251 D4 2.12912 -0.00058 -0.00320 0.00000 -0.00319 2.12593 D5 1.03941 0.00062 0.01092 0.00000 0.01091 1.05033 D6 -2.09755 -0.00010 0.00314 0.00000 0.00314 -2.09441 D7 -3.09458 0.00047 -0.00390 0.00000 -0.00391 -3.09849 D8 0.04233 0.00121 0.00394 0.00000 0.00395 0.04628 D9 1.01945 0.00058 0.10059 0.00000 0.10057 1.12002 D10 -1.27444 0.00318 0.13719 0.00000 0.13722 -1.13722 D11 3.00432 0.00311 0.11992 0.00000 0.11991 3.12423 D12 0.80359 0.00270 0.04583 0.00000 0.04581 0.84940 D13 2.88148 0.00208 0.04039 0.00000 0.04038 2.92186 D14 -1.32274 0.00328 0.05234 0.00000 0.05234 -1.27040 D15 3.08172 -0.00201 0.00312 0.00000 0.00311 3.08484 D16 -1.12358 -0.00264 -0.00232 0.00000 -0.00231 -1.12589 D17 0.95539 -0.00144 0.00963 0.00000 0.00964 0.96503 D18 -1.11046 -0.00023 0.03074 0.00000 0.03074 -1.07973 D19 0.96742 -0.00085 0.02530 0.00000 0.02531 0.99273 D20 3.04639 0.00035 0.03725 0.00000 0.03726 3.08366 D21 -0.85673 0.00111 -0.04851 0.00000 -0.04858 -0.90530 D22 1.25901 0.00105 -0.05479 0.00000 -0.05485 1.20415 D23 -2.92641 0.00085 -0.05638 0.00000 -0.05645 -2.98286 D24 -3.12023 -0.00025 -0.01567 0.00000 -0.01562 -3.13584 D25 -1.00450 -0.00031 -0.02194 0.00000 -0.02189 -1.02639 D26 1.09328 -0.00052 -0.02354 0.00000 -0.02349 1.06979 D27 1.07563 -0.00083 -0.04042 0.00000 -0.04040 1.03524 D28 -3.09182 -0.00089 -0.04670 0.00000 -0.04667 -3.13849 D29 -0.99404 -0.00110 -0.04829 0.00000 -0.04827 -1.04232 Item Value Threshold Converged? Maximum Force 0.006663 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.251396 0.001800 NO RMS Displacement 0.078741 0.001200 NO Predicted change in Energy=-7.745154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137427 -0.064854 0.140508 2 6 0 0.144939 0.425511 1.572027 3 8 0 1.038325 -0.276865 2.306830 4 6 0 1.180650 -0.012371 3.741401 5 6 0 -0.098787 -0.353117 4.499549 6 1 0 -0.459408 -1.347553 4.218070 7 1 0 0.109247 -0.360411 5.575542 8 1 0 -0.878726 0.385755 4.297991 9 6 0 1.717578 1.396151 4.013023 10 1 0 2.630299 1.577304 3.435561 11 1 0 0.975715 2.151583 3.748793 12 1 0 1.963908 1.503525 5.076151 13 1 0 1.946862 -0.742412 4.019827 14 8 0 -0.551057 1.323657 1.993949 15 1 0 -0.574291 0.523283 -0.439216 16 1 0 1.138950 0.024346 -0.293699 17 1 0 -0.140247 -1.123911 0.107861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513196 0.000000 3 O 2.355741 1.353294 0.000000 4 C 3.749333 2.443485 1.465677 0.000000 5 C 4.374944 3.039086 2.471205 1.525731 0.000000 6 H 4.316022 3.241995 2.653755 2.167883 1.094615 7 H 5.443138 4.080083 3.399213 2.152466 1.095944 8 H 4.303519 2.912104 2.842335 2.170098 1.093097 9 C 4.430326 3.061665 2.484243 1.531667 2.568235 10 H 4.446175 3.313065 2.691906 2.173037 3.508064 11 H 4.316832 2.899625 2.824984 2.173649 2.826961 12 H 5.491486 4.092633 3.419888 2.166331 2.834484 13 H 4.333850 3.256177 1.994124 1.094331 2.136905 14 O 2.416033 1.212062 2.277213 2.799530 3.048630 15 H 1.090196 2.138212 3.283525 4.565556 5.038410 16 H 1.095235 2.151726 2.619848 4.035482 4.964846 17 H 1.095341 2.150773 2.634765 4.022798 4.459009 6 7 8 9 10 6 H 0.000000 7 H 1.772160 0.000000 8 H 1.785097 1.779043 0.000000 9 C 3.508451 2.848457 2.800518 0.000000 10 H 4.325899 3.832749 3.804844 1.095143 0.000000 11 H 3.811004 3.224576 2.618916 1.091262 1.779202 12 H 3.838934 2.676456 3.152065 1.096563 1.772303 13 H 2.489102 2.437827 3.055173 2.150830 2.487877 14 O 3.477136 4.012468 2.509110 3.037864 3.501944 15 H 5.020312 6.117635 4.748970 5.083010 5.137534 16 H 4.979248 5.971291 5.028443 4.556809 4.306180 17 H 4.128643 5.526366 4.514602 5.005249 5.103536 11 12 13 14 15 11 H 0.000000 12 H 1.777184 0.000000 13 H 3.064602 2.482004 0.000000 14 O 2.469002 3.982132 3.822619 0.000000 15 H 4.753241 6.150008 5.276481 2.561529 0.000000 16 H 4.570943 5.630614 4.455013 3.126926 1.790337 17 H 5.023009 6.001233 4.450286 3.117159 1.789115 16 17 16 H 0.000000 17 H 1.765245 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.536700 0.049590 -0.366287 2 6 0 1.123525 -0.034026 0.168229 3 8 0 0.229789 0.063899 -0.843232 4 6 0 -1.207738 0.062635 -0.557365 5 6 0 -1.613133 1.284303 0.261805 6 1 0 -1.202291 2.197476 -0.180353 7 1 0 -2.705598 1.371507 0.265060 8 1 0 -1.265357 1.193178 1.294088 9 6 0 -1.672954 -1.272835 0.030938 10 1 0 -1.345153 -2.105629 -0.600203 11 1 0 -1.274591 -1.413088 1.037163 12 1 0 -2.768095 -1.297870 0.080840 13 1 0 -1.627069 0.171300 -1.562310 14 8 0 0.838911 -0.172745 1.338206 15 1 0 3.241768 -0.048537 0.459410 16 1 0 2.708778 -0.743012 -1.102298 17 1 0 2.689603 1.007447 -0.875110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5047781 1.7397826 1.7168261 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8261033056 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996361 0.085015 -0.001358 0.005970 Ang= 9.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980913 -0.193970 0.000040 -0.013610 Ang= -22.42 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021810353 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0094 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 0.000820986 -0.000642093 0.000231688 2 6 0.002090037 -0.000570382 0.001052681 3 8 -0.000896251 0.000849630 0.000195515 4 6 0.001312567 0.000386291 0.000098577 5 6 -0.000805342 0.002691138 0.000371126 6 1 -0.000231580 -0.000059813 -0.000274527 7 1 -0.000091021 0.000107915 0.000201551 8 1 -0.000310589 -0.001394656 0.000336486 9 6 -0.001104200 -0.001344058 -0.000917183 10 1 -0.000041560 -0.000198757 -0.000208828 11 1 0.000105898 0.000419557 0.000002500 12 1 -0.000220499 -0.001072709 -0.000194726 13 1 0.000935306 0.000021934 -0.001047833 14 8 -0.001422271 0.000692052 0.000515806 15 1 -0.000066110 0.000142159 -0.000108664 16 1 -0.000251789 -0.000181327 -0.000097896 17 1 0.000176414 0.000153119 -0.000156274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691138 RMS 0.000780923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693980 RMS 0.000715267 Search for a local minimum. Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 19 21 ITU= 0 -1 1 1 0 0 -1 -1 0 0 0 1 1 1 1 0 -1 1 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00006 0.00236 0.00237 0.00453 0.02451 Eigenvalues --- 0.04018 0.04625 0.05262 0.05308 0.05509 Eigenvalues --- 0.05530 0.05733 0.07084 0.07216 0.07677 Eigenvalues --- 0.12364 0.15319 0.15956 0.15987 0.16013 Eigenvalues --- 0.16072 0.16508 0.16641 0.17067 0.19045 Eigenvalues --- 0.21057 0.23481 0.26267 0.26867 0.27741 Eigenvalues --- 0.29154 0.29675 0.32873 0.34131 0.34672 Eigenvalues --- 0.34758 0.34812 0.34819 0.34830 0.34840 Eigenvalues --- 0.34950 0.35015 0.35974 0.44314 0.82197 RFO step: Lambda=-4.56658617D-04 EMin=-6.09910640D-05 Quartic linear search produced a step of 0.00148. Iteration 1 RMS(Cart)= 0.07787215 RMS(Int)= 0.00197899 Iteration 2 RMS(Cart)= 0.00361415 RMS(Int)= 0.00004035 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00004013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85953 0.00029 0.00000 0.00420 0.00420 2.86372 R2 2.06017 0.00018 0.00000 0.00196 0.00196 2.06213 R3 2.06969 -0.00020 0.00000 -0.00059 -0.00059 2.06910 R4 2.06989 -0.00019 0.00000 -0.00063 -0.00063 2.06927 R5 2.55736 -0.00189 0.00000 -0.00911 -0.00911 2.54825 R6 2.29047 0.00151 0.00000 0.00289 0.00289 2.29336 R7 2.76973 -0.00172 0.00000 -0.01130 -0.01131 2.75842 R8 2.88321 0.00122 -0.00001 0.00035 0.00034 2.88355 R9 2.89443 -0.00269 0.00000 -0.01425 -0.01425 2.88019 R10 2.06799 0.00037 0.00000 0.00442 0.00442 2.07241 R11 2.06852 0.00020 0.00000 0.00309 0.00309 2.07161 R12 2.07103 0.00018 0.00000 0.00114 0.00114 2.07218 R13 2.06565 -0.00078 0.00000 -0.00572 -0.00571 2.05994 R14 2.06952 0.00004 0.00000 -0.00014 -0.00014 2.06938 R15 2.06219 0.00022 0.00000 0.00371 0.00371 2.06590 R16 2.07220 -0.00034 0.00000 -0.00237 -0.00237 2.06983 A1 1.90866 -0.00008 0.00001 0.01088 0.01088 1.91955 A2 1.92210 0.00029 0.00000 -0.00251 -0.00252 1.91958 A3 1.92067 0.00021 0.00000 -0.00181 -0.00182 1.91885 A4 1.92008 -0.00012 0.00000 -0.00294 -0.00294 1.91713 A5 1.91799 -0.00003 0.00000 -0.00080 -0.00081 1.91718 A6 1.87417 -0.00027 0.00000 -0.00316 -0.00317 1.87101 A7 1.92704 -0.00147 0.00001 -0.00546 -0.00548 1.92155 A8 2.17316 0.00053 -0.00001 -0.00309 -0.00313 2.17003 A9 2.18298 0.00095 0.00000 0.00859 0.00856 2.19155 A10 2.09658 0.00086 0.00001 0.01025 0.01026 2.10684 A11 1.94403 0.00093 0.00000 0.01604 0.01606 1.96009 A12 1.95364 -0.00039 0.00001 -0.00716 -0.00723 1.94641 A13 1.76872 -0.00054 0.00000 -0.02139 -0.02148 1.74724 A14 1.99459 -0.00068 0.00001 0.00159 0.00159 1.99618 A15 1.88780 0.00085 -0.00001 0.01027 0.01031 1.89811 A16 1.89960 -0.00011 -0.00001 -0.00177 -0.00189 1.89771 A17 1.92984 -0.00040 0.00001 -0.00554 -0.00556 1.92428 A18 1.90728 0.00000 -0.00001 -0.00864 -0.00871 1.89856 A19 1.93451 0.00157 0.00000 0.02777 0.02776 1.96227 A20 1.88489 0.00010 0.00000 -0.00564 -0.00573 1.87917 A21 1.90879 -0.00082 0.00000 -0.01283 -0.01281 1.89598 A22 1.89755 -0.00049 0.00000 0.00417 0.00411 1.90167 A23 1.92918 -0.00027 0.00000 -0.00313 -0.00318 1.92600 A24 1.93408 0.00091 0.00001 0.01671 0.01675 1.95083 A25 1.91848 -0.00160 0.00000 -0.01465 -0.01465 1.90384 A26 1.90117 -0.00013 0.00000 -0.00028 -0.00031 1.90086 A27 1.88368 0.00068 0.00000 0.00244 0.00237 1.88604 A28 1.89619 0.00042 -0.00001 -0.00134 -0.00128 1.89491 D1 -3.12442 -0.00007 0.00000 -0.00123 -0.00121 -3.12564 D2 0.01402 0.00013 0.00000 0.01252 0.01251 0.02653 D3 -1.01251 -0.00009 0.00000 0.00050 0.00051 -1.01200 D4 2.12593 0.00011 0.00000 0.01424 0.01423 2.14016 D5 1.05033 -0.00012 -0.00001 -0.00601 -0.00600 1.04432 D6 -2.09441 0.00008 0.00000 0.00773 0.00772 -2.08670 D7 -3.09849 -0.00075 0.00000 -0.11623 -0.11619 3.06851 D8 0.04628 -0.00095 0.00000 -0.13004 -0.13009 -0.08381 D9 1.12002 -0.00073 -0.00007 0.06993 0.06992 1.18994 D10 -1.13722 -0.00025 -0.00009 0.06025 0.06025 -1.07697 D11 3.12423 0.00033 -0.00008 0.07693 0.07671 -3.08225 D12 0.84940 0.00024 -0.00003 -0.03891 -0.03898 0.81042 D13 2.92186 0.00012 -0.00003 -0.05454 -0.05456 2.86730 D14 -1.27040 0.00050 -0.00003 -0.03765 -0.03767 -1.30807 D15 3.08484 -0.00006 0.00000 -0.03340 -0.03341 3.05143 D16 -1.12589 -0.00018 0.00000 -0.04902 -0.04899 -1.17487 D17 0.96503 0.00019 -0.00001 -0.03213 -0.03209 0.93294 D18 -1.07973 -0.00004 -0.00002 -0.02713 -0.02719 -1.10692 D19 0.99273 -0.00016 -0.00002 -0.04275 -0.04277 0.94996 D20 3.08366 0.00022 -0.00002 -0.02586 -0.02588 3.05778 D21 -0.90530 0.00028 0.00003 0.05558 0.05559 -0.84971 D22 1.20415 0.00054 0.00004 0.06423 0.06427 1.26842 D23 -2.98286 0.00060 0.00004 0.06373 0.06371 -2.91915 D24 -3.13584 -0.00008 0.00001 0.03819 0.03823 -3.09762 D25 -1.02639 0.00018 0.00001 0.04684 0.04690 -0.97949 D26 1.06979 0.00024 0.00002 0.04634 0.04634 1.11612 D27 1.03524 -0.00063 0.00003 0.02523 0.02527 1.06051 D28 -3.13849 -0.00037 0.00003 0.03388 0.03395 -3.10454 D29 -1.04232 -0.00031 0.00003 0.03338 0.03338 -1.00893 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.242280 0.001800 NO RMS Displacement 0.078606 0.001200 NO Predicted change in Energy=-2.467058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191439 -0.034945 0.127565 2 6 0 0.114707 0.408511 1.574613 3 8 0 0.963692 -0.319529 2.327984 4 6 0 1.143519 -0.023372 3.745959 5 6 0 -0.103313 -0.340471 4.566485 6 1 0 -0.494900 -1.327907 4.295572 7 1 0 0.170817 -0.370874 5.627780 8 1 0 -0.892783 0.397884 4.425663 9 6 0 1.695637 1.381306 3.958128 10 1 0 2.559393 1.553331 3.307352 11 1 0 0.942404 2.147736 3.757200 12 1 0 2.027660 1.482411 4.996992 13 1 0 1.925103 -0.750594 3.996885 14 8 0 -0.617982 1.285106 1.983944 15 1 0 -0.484286 0.566202 -0.483011 16 1 0 1.217075 0.068324 -0.241569 17 1 0 -0.076799 -1.093500 0.046624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515417 0.000000 3 O 2.349299 1.348475 0.000000 4 C 3.741573 2.441254 1.459693 0.000000 5 C 4.459175 3.091894 2.479885 1.525911 0.000000 6 H 4.417590 3.284873 2.648721 2.165249 1.096249 7 H 5.510503 4.127802 3.394104 2.146661 1.096548 8 H 4.453822 3.023845 2.891616 2.187688 1.090074 9 C 4.352194 3.021062 2.466973 1.524129 2.563364 10 H 4.270933 3.207723 2.648212 2.164039 3.501700 11 H 4.301429 2.910957 2.851405 2.180431 2.817737 12 H 5.420830 4.065136 3.391551 2.148062 2.837126 13 H 4.299929 3.238590 1.973667 1.096673 2.146420 14 O 2.417404 1.213592 2.279235 2.814195 3.094657 15 H 1.091231 2.148831 3.283725 4.569632 5.144376 16 H 1.094922 2.151618 2.610984 3.989261 5.002792 17 H 1.095008 2.151153 2.624167 4.039731 4.582237 6 7 8 9 10 6 H 0.000000 7 H 1.770273 0.000000 8 H 1.775834 1.779696 0.000000 9 C 3.500308 2.860585 2.808135 0.000000 10 H 4.313562 3.846068 3.808306 1.095070 0.000000 11 H 3.799445 3.230760 2.622353 1.093227 1.780543 12 H 3.840988 2.698226 3.167271 1.095308 1.772752 13 H 2.505778 2.425185 3.073001 2.144564 2.487137 14 O 3.490932 4.079462 2.612407 3.042941 3.452400 15 H 5.140293 6.216835 4.928517 5.013998 4.960369 16 H 5.046382 5.978027 5.132560 4.426105 4.074544 17 H 4.275899 5.633187 4.697450 4.956416 4.958585 11 12 13 14 15 11 H 0.000000 12 H 1.776942 0.000000 13 H 3.069766 2.448886 0.000000 14 O 2.514631 4.014574 3.829267 0.000000 15 H 4.745111 6.097519 5.254387 2.573046 0.000000 16 H 4.515479 5.486275 4.374521 3.130640 1.789080 17 H 5.031178 5.964076 4.441819 3.115101 1.789181 16 17 16 H 0.000000 17 H 1.762669 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.532748 -0.002672 -0.385062 2 6 0 1.124737 0.025758 0.174566 3 8 0 0.226704 0.045778 -0.831179 4 6 0 -1.205000 -0.016561 -0.553622 5 6 0 -1.716561 1.244523 0.136579 6 1 0 -1.331952 2.137182 -0.370372 7 1 0 -2.810576 1.266793 0.065478 8 1 0 -1.428969 1.289507 1.187069 9 6 0 -1.582248 -1.315288 0.149201 10 1 0 -1.145999 -2.172368 -0.374515 11 1 0 -1.245099 -1.326391 1.189082 12 1 0 -2.671748 -1.426974 0.134531 13 1 0 -1.598502 -0.042747 -1.576930 14 8 0 0.858942 0.040225 1.358605 15 1 0 3.257445 -0.035200 0.430132 16 1 0 2.660923 -0.877104 -1.031431 17 1 0 2.707251 0.884717 -1.002422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5060165 1.7310198 1.7147720 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.7237098750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.64D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998498 0.052750 0.000452 -0.014790 Ang= 6.28 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=32079007. 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) = -347.021543060 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 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 0.000740184 -0.000470917 0.000128436 2 6 -0.003807559 0.000588809 -0.002304604 3 8 0.000057136 0.000743787 -0.002010585 4 6 0.001297867 -0.001813297 -0.001080245 5 6 0.000589917 -0.003159998 0.000765351 6 1 0.000332627 0.000426775 0.000179646 7 1 -0.000811069 0.000603441 0.000164728 8 1 -0.000088003 0.001585195 -0.001164122 9 6 0.000004444 0.001780730 0.000998995 10 1 0.000230798 0.000125577 0.000185135 11 1 0.000373830 -0.001148705 -0.000234352 12 1 0.000423054 0.000430147 0.000557574 13 1 -0.001026285 0.001066649 0.001606341 14 8 0.001758655 -0.000499451 0.001557871 15 1 -0.000039805 -0.000031782 0.001061612 16 1 0.000015324 -0.000104043 -0.000205004 17 1 -0.000051114 -0.000122916 -0.000206779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807559 RMS 0.001138406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003721049 RMS 0.001016122 Search for a local minimum. Step number 22 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 22 21 DE= 2.67D-04 DEPred=-2.47D-04 R=-1.08D+00 Trust test=-1.08D+00 RLast= 2.87D-01 DXMaxT set to 8.59D-02 ITU= -1 0 -1 1 1 0 0 -1 -1 0 0 0 1 1 1 1 0 -1 1 1 ITU= 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68894. Iteration 1 RMS(Cart)= 0.05427880 RMS(Int)= 0.00099201 Iteration 2 RMS(Cart)= 0.00168873 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86372 -0.00049 -0.00289 0.00000 -0.00289 2.86083 R2 2.06213 -0.00059 -0.00135 0.00000 -0.00135 2.06078 R3 2.06910 0.00007 0.00041 0.00000 0.00041 2.06951 R4 2.06927 0.00015 0.00043 0.00000 0.00043 2.06970 R5 2.54825 0.00050 0.00627 0.00000 0.00627 2.55452 R6 2.29336 -0.00090 -0.00199 0.00000 -0.00199 2.29136 R7 2.75842 0.00207 0.00779 0.00000 0.00779 2.76621 R8 2.88355 0.00006 -0.00023 0.00000 -0.00023 2.88332 R9 2.88019 0.00168 0.00981 0.00000 0.00981 2.89000 R10 2.07241 -0.00107 -0.00305 0.00000 -0.00305 2.06936 R11 2.07161 -0.00055 -0.00213 0.00000 -0.00213 2.06948 R12 2.07218 -0.00006 -0.00079 0.00000 -0.00079 2.07139 R13 2.05994 0.00129 0.00394 0.00000 0.00394 2.06388 R14 2.06938 0.00009 0.00010 0.00000 0.00010 2.06948 R15 2.06590 -0.00102 -0.00256 0.00000 -0.00256 2.06334 R16 2.06983 0.00070 0.00163 0.00000 0.00163 2.07147 A1 1.91955 -0.00143 -0.00750 0.00000 -0.00750 1.91205 A2 1.91958 0.00057 0.00174 0.00000 0.00174 1.92132 A3 1.91885 0.00043 0.00126 0.00000 0.00126 1.92011 A4 1.91713 0.00041 0.00203 0.00000 0.00203 1.91916 A5 1.91718 0.00023 0.00056 0.00000 0.00056 1.91774 A6 1.87101 -0.00017 0.00218 0.00000 0.00218 1.87319 A7 1.92155 0.00088 0.00378 0.00000 0.00378 1.92534 A8 2.17003 0.00200 0.00215 0.00000 0.00216 2.17219 A9 2.19155 -0.00287 -0.00590 0.00000 -0.00589 2.18565 A10 2.10684 -0.00372 -0.00707 0.00000 -0.00707 2.09977 A11 1.96009 -0.00213 -0.01106 0.00000 -0.01107 1.94902 A12 1.94641 0.00131 0.00498 0.00000 0.00500 1.95141 A13 1.74724 0.00135 0.01480 0.00000 0.01482 1.76205 A14 1.99618 0.00009 -0.00109 0.00000 -0.00109 1.99508 A15 1.89811 0.00016 -0.00710 0.00000 -0.00711 1.89100 A16 1.89771 -0.00062 0.00130 0.00000 0.00133 1.89904 A17 1.92428 0.00024 0.00383 0.00000 0.00384 1.92812 A18 1.89856 0.00143 0.00600 0.00000 0.00602 1.90458 A19 1.96227 -0.00249 -0.01913 0.00000 -0.01912 1.94315 A20 1.87917 -0.00017 0.00394 0.00000 0.00396 1.88313 A21 1.89598 0.00088 0.00883 0.00000 0.00882 1.90480 A22 1.90167 0.00019 -0.00283 0.00000 -0.00282 1.89885 A23 1.92600 0.00033 0.00219 0.00000 0.00220 1.92821 A24 1.95083 -0.00107 -0.01154 0.00000 -0.01154 1.93929 A25 1.90384 0.00077 0.01009 0.00000 0.01009 1.91393 A26 1.90086 0.00021 0.00021 0.00000 0.00022 1.90108 A27 1.88604 -0.00044 -0.00163 0.00000 -0.00162 1.88443 A28 1.89491 0.00020 0.00088 0.00000 0.00087 1.89577 D1 -3.12564 -0.00009 0.00084 0.00000 0.00083 -3.12480 D2 0.02653 -0.00020 -0.00862 0.00000 -0.00861 0.01791 D3 -1.01200 -0.00014 -0.00035 0.00000 -0.00035 -1.01235 D4 2.14016 -0.00025 -0.00980 0.00000 -0.00980 2.13036 D5 1.04432 0.00026 0.00414 0.00000 0.00413 1.04846 D6 -2.08670 0.00015 -0.00532 0.00000 -0.00531 -2.09201 D7 3.06851 0.00080 0.08005 0.00000 0.08004 -3.13464 D8 -0.08381 0.00095 0.08962 0.00000 0.08963 0.00582 D9 1.18994 -0.00094 -0.04817 0.00000 -0.04818 1.14176 D10 -1.07697 -0.00038 -0.04151 0.00000 -0.04153 -1.11850 D11 -3.08225 -0.00086 -0.05285 0.00000 -0.05282 -3.13506 D12 0.81042 0.00002 0.02686 0.00000 0.02686 0.83728 D13 2.86730 0.00080 0.03759 0.00000 0.03759 2.90489 D14 -1.30807 0.00043 0.02595 0.00000 0.02595 -1.28212 D15 3.05143 0.00002 0.02301 0.00000 0.02302 3.07445 D16 -1.17487 0.00081 0.03375 0.00000 0.03374 -1.14113 D17 0.93294 0.00043 0.02211 0.00000 0.02210 0.95504 D18 -1.10692 -0.00060 0.01873 0.00000 0.01874 -1.08818 D19 0.94996 0.00018 0.02947 0.00000 0.02947 0.97943 D20 3.05778 -0.00019 0.01783 0.00000 0.01783 3.07560 D21 -0.84971 -0.00119 -0.03830 0.00000 -0.03830 -0.88801 D22 1.26842 -0.00141 -0.04428 0.00000 -0.04428 1.22414 D23 -2.91915 -0.00132 -0.04389 0.00000 -0.04388 -2.96303 D24 -3.09762 0.00054 -0.02634 0.00000 -0.02634 -3.12396 D25 -0.97949 0.00032 -0.03231 0.00000 -0.03232 -1.01181 D26 1.11612 0.00040 -0.03192 0.00000 -0.03192 1.08420 D27 1.06051 0.00073 -0.01741 0.00000 -0.01742 1.04310 D28 -3.10454 0.00051 -0.02339 0.00000 -0.02340 -3.12794 D29 -1.00893 0.00060 -0.02300 0.00000 -0.02299 -1.03193 Item Value Threshold Converged? Maximum Force 0.003721 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.166379 0.001800 NO RMS Displacement 0.054198 0.001200 NO Predicted change in Energy=-6.350893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154079 -0.055437 0.135765 2 6 0 0.135843 0.419957 1.572958 3 8 0 1.015469 -0.290773 2.313546 4 6 0 1.169230 -0.015908 3.743078 5 6 0 -0.100488 -0.349306 4.520696 6 1 0 -0.470529 -1.341775 4.242543 7 1 0 0.128135 -0.363312 5.592630 8 1 0 -0.883994 0.389211 4.337619 9 6 0 1.711016 1.391703 3.995913 10 1 0 2.609221 1.570114 3.395342 11 1 0 0.964813 2.150225 3.750939 12 1 0 1.983974 1.497580 5.052264 13 1 0 1.940405 -0.744844 4.013442 14 8 0 -0.571404 1.311383 1.991777 15 1 0 -0.546696 0.536929 -0.453509 16 1 0 1.163473 0.038307 -0.278557 17 1 0 -0.121164 -1.114435 0.087721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513887 0.000000 3 O 2.353743 1.351795 0.000000 4 C 3.747639 2.442804 1.463815 0.000000 5 C 4.402134 3.055614 2.473923 1.525787 0.000000 6 H 4.348612 3.255468 2.652136 2.167071 1.095123 7 H 5.465604 4.095282 3.397795 2.150676 1.096132 8 H 4.350963 2.946925 2.857833 2.175621 1.092157 9 C 4.406700 3.048963 2.478884 1.529322 2.566721 10 H 4.392605 3.280479 2.678288 2.170245 3.506154 11 H 4.311811 2.902520 2.833220 2.175772 2.824012 12 H 5.471045 4.084414 3.411273 2.160654 2.835231 13 H 4.324653 3.251026 1.987796 1.095059 2.139860 14 O 2.416465 1.212538 2.277851 2.803313 3.061876 15 H 1.090518 2.141520 3.283603 4.567426 5.072202 16 H 1.095137 2.151694 2.617097 4.022005 4.978019 17 H 1.095237 2.150893 2.631473 4.029084 4.498568 6 7 8 9 10 6 H 0.000000 7 H 1.771588 0.000000 8 H 1.782220 1.779255 0.000000 9 C 3.505976 2.852209 2.802825 0.000000 10 H 4.322234 3.836926 3.805912 1.095120 0.000000 11 H 3.807354 3.226410 2.619819 1.091874 1.779623 12 H 3.839554 2.683106 3.156650 1.096172 1.772452 13 H 2.494277 2.433870 3.060784 2.148897 2.487648 14 O 3.480714 4.032381 2.539899 3.038495 3.486160 15 H 5.058482 6.149929 4.805257 5.062140 5.083398 16 H 5.001493 5.975287 5.062048 4.516921 4.234873 17 H 4.175678 5.561506 4.572143 4.991150 5.059858 11 12 13 14 15 11 H 0.000000 12 H 1.777099 0.000000 13 H 3.066287 2.471744 0.000000 14 O 2.481586 3.991392 3.824184 0.000000 15 H 4.750239 6.135200 5.270889 2.565115 0.000000 16 H 4.553735 5.587518 4.431502 3.128088 1.789947 17 H 5.025586 5.991738 4.449489 3.116527 1.789137 16 17 16 H 0.000000 17 H 1.764445 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.536079 0.034431 -0.372327 2 6 0 1.124015 -0.015762 0.171188 3 8 0 0.229262 0.059471 -0.839311 4 6 0 -1.206988 0.038634 -0.557343 5 6 0 -1.645758 1.273561 0.223978 6 1 0 -1.243044 2.181606 -0.237078 7 1 0 -2.739562 1.341843 0.203099 8 1 0 -1.316089 1.223608 1.263992 9 6 0 -1.644684 -1.288203 0.064551 10 1 0 -1.282695 -2.130173 -0.534897 11 1 0 -1.264691 -1.389456 1.083148 12 1 0 -2.739318 -1.338990 0.092688 13 1 0 -1.618882 0.106920 -1.569685 14 8 0 0.844539 -0.108990 1.347390 15 1 0 3.247005 -0.044254 0.450851 16 1 0 2.694832 -0.783641 -1.082877 17 1 0 2.696048 0.972718 -0.914150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5050665 1.7366331 1.7166031 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.7940523165 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.015618 0.000367 -0.004640 Ang= 1.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999258 -0.037145 -0.000099 0.010141 Ang= -4.41 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021880745 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0094 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 0.000805693 -0.000602392 0.000204846 2 6 0.000254312 -0.000256466 0.000106831 3 8 -0.000571846 0.000900517 -0.000531845 4 6 0.001329171 -0.000289771 -0.000336814 5 6 -0.000368845 0.000884121 0.000498456 6 1 -0.000064127 0.000100045 -0.000130779 7 1 -0.000305408 0.000261743 0.000176137 8 1 -0.000226436 -0.000464551 -0.000128817 9 6 -0.000810479 -0.000423040 -0.000287322 10 1 0.000038737 -0.000097034 -0.000083370 11 1 0.000229079 -0.000045328 -0.000078559 12 1 -0.000040116 -0.000616524 0.000047683 13 1 0.000289121 0.000340229 -0.000244586 14 8 -0.000451902 0.000301436 0.000829179 15 1 -0.000040587 0.000095862 0.000263392 16 1 -0.000172063 -0.000157503 -0.000137241 17 1 0.000105695 0.000068657 -0.000167191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329171 RMS 0.000421823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355171 RMS 0.000404019 Search for a local minimum. Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 19 22 21 23 ITU= 0 -1 0 -1 1 1 0 0 -1 -1 0 0 0 1 1 1 1 0 -1 1 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00009 0.00237 0.00249 0.00860 0.02443 Eigenvalues --- 0.04014 0.04990 0.05304 0.05417 0.05517 Eigenvalues --- 0.05609 0.05775 0.07148 0.07198 0.07655 Eigenvalues --- 0.13667 0.15593 0.15963 0.15972 0.15999 Eigenvalues --- 0.16122 0.16487 0.16617 0.16985 0.20123 Eigenvalues --- 0.20972 0.23268 0.26757 0.27238 0.28470 Eigenvalues --- 0.29233 0.30740 0.32861 0.34108 0.34693 Eigenvalues --- 0.34764 0.34812 0.34817 0.34838 0.34847 Eigenvalues --- 0.34976 0.35180 0.36209 0.42849 0.82260 RFO step: Lambda=-4.52236400D-04 EMin=-8.77420761D-05 Quartic linear search produced a step of 0.04906. Maximum step size ( 0.086) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.08854839 RMS(Int)= 0.01651084 Iteration 2 RMS(Cart)= 0.01801472 RMS(Int)= 0.00039532 Iteration 3 RMS(Cart)= 0.00040307 RMS(Int)= 0.00001527 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86083 0.00004 0.00006 -0.00057 -0.00050 2.86033 R2 2.06078 -0.00007 0.00003 -0.00165 -0.00162 2.05916 R3 2.06951 -0.00012 -0.00001 -0.00022 -0.00023 2.06928 R4 2.06970 -0.00009 -0.00001 0.00016 0.00015 2.06985 R5 2.55452 -0.00123 -0.00014 0.00402 0.00388 2.55840 R6 2.29136 0.00077 0.00004 -0.00159 -0.00155 2.28982 R7 2.76621 -0.00061 -0.00017 -0.00305 -0.00322 2.76299 R8 2.88332 0.00084 0.00001 0.00697 0.00697 2.89029 R9 2.89000 -0.00136 -0.00022 -0.00208 -0.00230 2.88770 R10 2.06936 -0.00008 0.00007 -0.00138 -0.00131 2.06805 R11 2.06948 -0.00003 0.00005 -0.00276 -0.00271 2.06677 R12 2.07139 0.00010 0.00002 0.00101 0.00103 2.07242 R13 2.06388 -0.00013 -0.00009 0.00002 -0.00006 2.06381 R14 2.06948 0.00006 0.00000 -0.00006 -0.00006 2.06942 R15 2.06334 -0.00017 0.00006 -0.00126 -0.00120 2.06214 R16 2.07147 -0.00002 -0.00004 0.00105 0.00102 2.07248 A1 1.91205 -0.00051 0.00017 -0.01148 -0.01131 1.90074 A2 1.92132 0.00038 -0.00004 0.00597 0.00592 1.92724 A3 1.92011 0.00028 -0.00003 0.00367 0.00363 1.92374 A4 1.91916 0.00005 -0.00004 0.00250 0.00247 1.92163 A5 1.91774 0.00006 -0.00001 -0.00052 -0.00054 1.91720 A6 1.87319 -0.00024 -0.00005 0.00020 0.00013 1.87332 A7 1.92534 -0.00077 -0.00008 -0.00661 -0.00671 1.91863 A8 2.17219 0.00101 -0.00005 0.00435 0.00429 2.17648 A9 2.18565 -0.00024 0.00013 0.00225 0.00236 2.18802 A10 2.09977 -0.00067 0.00016 0.02298 0.02314 2.12291 A11 1.94902 -0.00004 0.00024 0.00234 0.00259 1.95161 A12 1.95141 0.00014 -0.00011 0.00669 0.00660 1.95801 A13 1.76205 0.00005 -0.00033 0.00301 0.00269 1.76475 A14 1.99508 -0.00042 0.00002 -0.00697 -0.00696 1.98813 A15 1.89100 0.00064 0.00016 0.00472 0.00482 1.89582 A16 1.89904 -0.00029 -0.00003 -0.00901 -0.00904 1.89000 A17 1.92812 -0.00021 -0.00008 0.00046 0.00034 1.92846 A18 1.90458 0.00042 -0.00013 0.00867 0.00852 1.91311 A19 1.94315 0.00031 0.00042 -0.00446 -0.00404 1.93911 A20 1.88313 0.00002 -0.00009 0.00742 0.00729 1.89042 A21 1.90480 -0.00029 -0.00020 -0.00747 -0.00768 1.89712 A22 1.89885 -0.00027 0.00006 -0.00430 -0.00422 1.89462 A23 1.92821 -0.00009 -0.00005 0.00054 0.00048 1.92869 A24 1.93929 0.00034 0.00026 0.00363 0.00389 1.94317 A25 1.91393 -0.00089 -0.00022 -0.00980 -0.01003 1.90390 A26 1.90108 -0.00005 0.00000 0.00107 0.00106 1.90214 A27 1.88443 0.00034 0.00004 0.00049 0.00051 1.88494 A28 1.89577 0.00035 -0.00002 0.00411 0.00410 1.89987 D1 -3.12480 -0.00008 -0.00002 -0.02578 -0.02579 3.13259 D2 0.01791 0.00003 0.00019 -0.01569 -0.01549 0.00243 D3 -1.01235 -0.00011 0.00001 -0.02624 -0.02625 -1.03860 D4 2.13036 0.00000 0.00022 -0.01615 -0.01595 2.11442 D5 1.04846 -0.00001 -0.00009 -0.02013 -0.02022 1.02824 D6 -2.09201 0.00011 0.00012 -0.01005 -0.00992 -2.10193 D7 -3.13464 -0.00030 -0.00177 -0.07205 -0.07383 3.07472 D8 0.00582 -0.00042 -0.00198 -0.08223 -0.08421 -0.07839 D9 1.14176 -0.00082 0.00107 0.02326 0.02434 1.16609 D10 -1.11850 -0.00033 0.00092 0.02516 0.02608 -1.09242 D11 -3.13506 -0.00008 0.00117 0.03120 0.03235 -3.10271 D12 0.83728 0.00017 -0.00059 0.23261 0.23202 1.06930 D13 2.90489 0.00033 -0.00083 0.24727 0.24646 -3.13184 D14 -1.28212 0.00047 -0.00057 0.24479 0.24421 -1.03791 D15 3.07445 -0.00003 -0.00051 0.23803 0.23752 -2.97122 D16 -1.14113 0.00013 -0.00075 0.25269 0.25196 -0.88917 D17 0.95504 0.00027 -0.00049 0.25020 0.24971 1.20475 D18 -1.08818 -0.00022 -0.00041 0.22528 0.22485 -0.86333 D19 0.97943 -0.00005 -0.00065 0.23994 0.23929 1.21872 D20 3.07560 0.00008 -0.00040 0.23746 0.23704 -2.97054 D21 -0.88801 -0.00018 0.00085 -0.08007 -0.07921 -0.96722 D22 1.22414 -0.00007 0.00098 -0.07592 -0.07493 1.14921 D23 -2.96303 0.00001 0.00097 -0.07489 -0.07392 -3.03695 D24 -3.12396 0.00011 0.00058 -0.08327 -0.08266 3.07657 D25 -1.01181 0.00022 0.00072 -0.07912 -0.07838 -1.09019 D26 1.08420 0.00030 0.00071 -0.07809 -0.07737 1.00683 D27 1.04310 -0.00022 0.00039 -0.07803 -0.07767 0.96543 D28 -3.12794 -0.00011 0.00052 -0.07389 -0.07339 3.08186 D29 -1.03193 -0.00003 0.00051 -0.07286 -0.07238 -1.10431 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.449192 0.001800 NO RMS Displacement 0.101606 0.001200 NO Predicted change in Energy=-3.515790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164336 -0.015621 0.119824 2 6 0 0.094622 0.423898 1.566547 3 8 0 0.957464 -0.305444 2.312514 4 6 0 1.158056 -0.036163 3.735545 5 6 0 -0.094538 -0.349301 4.555453 6 1 0 -0.354028 -1.408225 4.468851 7 1 0 0.092113 -0.125610 5.612723 8 1 0 -0.944476 0.248110 4.218643 9 6 0 1.727959 1.359765 3.983937 10 1 0 2.656849 1.500586 3.421304 11 1 0 1.017132 2.135896 3.695587 12 1 0 1.958093 1.468542 5.050699 13 1 0 1.930210 -0.771295 3.982526 14 8 0 -0.637240 1.292212 1.989245 15 1 0 -0.542113 0.574842 -0.462968 16 1 0 1.178442 0.117055 -0.271382 17 1 0 -0.081495 -1.079629 0.035116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513620 0.000000 3 O 2.349667 1.353847 0.000000 4 C 3.749845 2.459085 1.462111 0.000000 5 C 4.455688 3.093085 2.477783 1.529476 0.000000 6 H 4.595877 3.461406 2.754257 2.169491 1.093689 7 H 5.494475 4.083320 3.416513 2.160564 1.096676 8 H 4.254332 2.853811 2.749023 2.175968 1.092123 9 C 4.389530 3.063888 2.481983 1.528105 2.563013 10 H 4.405823 3.341315 2.716444 2.169498 3.504069 11 H 4.259386 2.883535 2.806527 2.176993 2.855063 12 H 5.452873 4.086944 3.412615 2.152632 2.786236 13 H 4.313910 3.261107 1.988013 1.094367 2.146143 14 O 2.418199 1.211720 2.280370 2.835001 3.094271 15 H 1.089662 2.132404 3.275199 4.570712 5.122393 16 H 1.095014 2.155644 2.627518 4.009907 5.013611 17 H 1.095318 2.153345 2.620179 4.039614 4.578973 6 7 8 9 10 6 H 0.000000 7 H 1.775553 0.000000 8 H 1.776142 1.776975 0.000000 9 C 3.497368 2.745046 2.903923 0.000000 10 H 4.315543 3.744957 3.895379 1.095090 0.000000 11 H 3.877991 3.105717 2.772224 1.091238 1.779753 12 H 3.736340 2.517751 3.256789 1.096711 1.773193 13 H 2.420730 2.540286 3.059208 2.140637 2.450391 14 O 3.677094 3.958759 2.480879 3.094758 3.597949 15 H 5.318907 6.148731 4.710216 5.054136 5.116436 16 H 5.210063 5.988463 4.968328 4.466994 4.211386 17 H 4.454240 5.661271 4.473201 4.981762 5.061848 11 12 13 14 15 11 H 0.000000 12 H 1.779634 0.000000 13 H 3.060687 2.481660 0.000000 14 O 2.521974 4.017380 3.850069 0.000000 15 H 4.707623 6.119661 5.261832 2.556759 0.000000 16 H 4.454053 5.546072 4.410221 3.128599 1.790693 17 H 4.994560 5.984076 4.441179 3.122996 1.788164 16 17 16 H 0.000000 17 H 1.764493 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.537171 -0.047419 -0.392721 2 6 0 1.136861 0.031680 0.176420 3 8 0 0.227781 -0.023897 -0.825271 4 6 0 -1.209107 -0.050756 -0.556202 5 6 0 -1.697731 1.263528 0.054702 6 1 0 -1.521806 2.094669 -0.634073 7 1 0 -2.774929 1.200401 0.250547 8 1 0 -1.185188 1.474237 0.995783 9 6 0 -1.625613 -1.292384 0.231190 10 1 0 -1.304735 -2.201510 -0.288183 11 1 0 -1.198327 -1.287591 1.235283 12 1 0 -2.719128 -1.315995 0.311457 13 1 0 -1.612008 -0.135934 -1.570133 14 8 0 0.876271 0.141444 1.354685 15 1 0 3.254518 0.007923 0.425639 16 1 0 2.671558 -0.981305 -0.948467 17 1 0 2.708147 0.776837 -1.093499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5015437 1.7173885 1.6994995 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.0851198851 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.77D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997290 0.073231 -0.004022 -0.005757 Ang= 8.44 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=32079007. 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) = -347.021171802 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 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 -0.000627191 -0.000171158 0.000164292 2 6 0.001443153 -0.003262869 0.002637226 3 8 0.001875213 0.000668423 -0.001385718 4 6 -0.001569797 0.000532076 0.001723529 5 6 -0.000528427 0.000604066 -0.001433322 6 1 -0.000598394 -0.000894853 -0.000169070 7 1 0.000129887 -0.000999664 -0.000521010 8 1 0.000522379 0.000912041 0.000597395 9 6 -0.000142267 -0.000481316 -0.001286926 10 1 -0.000108984 0.000327740 -0.000466909 11 1 -0.000576122 0.000433064 0.000407967 12 1 0.000055574 0.000174561 -0.000735967 13 1 0.000155556 -0.000191301 0.000212995 14 8 0.000124445 0.001852900 0.000840210 15 1 -0.000150029 0.000156858 -0.000988523 16 1 -0.000144565 0.000149422 0.000237606 17 1 0.000139569 0.000190012 0.000166224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262869 RMS 0.000963497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006254198 RMS 0.001021969 Search for a local minimum. Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 22 21 24 23 DE= 7.09D-04 DEPred=-3.52D-04 R=-2.02D+00 Trust test=-2.02D+00 RLast= 7.69D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 1 1 0 0 -1 -1 0 0 0 1 1 1 1 0 -1 ITU= 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83801. Iteration 1 RMS(Cart)= 0.08369781 RMS(Int)= 0.00690623 Iteration 2 RMS(Cart)= 0.00749674 RMS(Int)= 0.00005215 Iteration 3 RMS(Cart)= 0.00006042 RMS(Int)= 0.00000207 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86033 0.00027 0.00042 0.00000 0.00042 2.86075 R2 2.05916 0.00071 0.00135 0.00000 0.00135 2.06052 R3 2.06928 -0.00020 0.00020 0.00000 0.00020 2.06947 R4 2.06985 -0.00023 -0.00013 0.00000 -0.00013 2.06972 R5 2.55840 -0.00277 -0.00325 0.00000 -0.00325 2.55515 R6 2.28982 0.00155 0.00130 0.00000 0.00130 2.29111 R7 2.76299 -0.00191 0.00270 0.00000 0.00270 2.76569 R8 2.89029 -0.00035 -0.00584 0.00000 -0.00584 2.88445 R9 2.88770 -0.00021 0.00193 0.00000 0.00193 2.88963 R10 2.06805 0.00029 0.00110 0.00000 0.00110 2.06915 R11 2.06677 0.00102 0.00227 0.00000 0.00227 2.06904 R12 2.07242 -0.00068 -0.00086 0.00000 -0.00086 2.07156 R13 2.06381 -0.00009 0.00005 0.00000 0.00005 2.06387 R14 2.06942 0.00019 0.00005 0.00000 0.00005 2.06947 R15 2.06214 0.00057 0.00101 0.00000 0.00101 2.06315 R16 2.07248 -0.00069 -0.00085 0.00000 -0.00085 2.07163 A1 1.90074 0.00118 0.00948 0.00000 0.00948 1.91022 A2 1.92724 -0.00055 -0.00496 0.00000 -0.00496 1.92228 A3 1.92374 -0.00030 -0.00304 0.00000 -0.00304 1.92070 A4 1.92163 -0.00034 -0.00207 0.00000 -0.00207 1.91956 A5 1.91720 -0.00018 0.00045 0.00000 0.00045 1.91765 A6 1.87332 0.00015 -0.00011 0.00000 -0.00010 1.87321 A7 1.91863 0.00083 0.00562 0.00000 0.00562 1.92425 A8 2.17648 0.00021 -0.00359 0.00000 -0.00359 2.17289 A9 2.18802 -0.00103 -0.00198 0.00000 -0.00198 2.18604 A10 2.12291 -0.00625 -0.01939 0.00000 -0.01939 2.10352 A11 1.95161 -0.00034 -0.00217 0.00000 -0.00217 1.94944 A12 1.95801 -0.00141 -0.00553 0.00000 -0.00553 1.95248 A13 1.76475 0.00025 -0.00226 0.00000 -0.00226 1.76249 A14 1.98813 0.00125 0.00583 0.00000 0.00583 1.99396 A15 1.89582 -0.00022 -0.00404 0.00000 -0.00403 1.89179 A16 1.89000 0.00041 0.00757 0.00000 0.00757 1.89757 A17 1.92846 0.00047 -0.00029 0.00000 -0.00028 1.92818 A18 1.91311 -0.00003 -0.00714 0.00000 -0.00714 1.90597 A19 1.93911 -0.00042 0.00339 0.00000 0.00339 1.94249 A20 1.89042 -0.00033 -0.00611 0.00000 -0.00610 1.88432 A21 1.89712 0.00025 0.00644 0.00000 0.00644 1.90356 A22 1.89462 0.00005 0.00354 0.00000 0.00354 1.89816 A23 1.92869 0.00017 -0.00041 0.00000 -0.00040 1.92829 A24 1.94317 -0.00011 -0.00326 0.00000 -0.00326 1.93992 A25 1.90390 0.00041 0.00840 0.00000 0.00841 1.91230 A26 1.90214 -0.00007 -0.00089 0.00000 -0.00089 1.90125 A27 1.88494 -0.00010 -0.00043 0.00000 -0.00043 1.88451 A28 1.89987 -0.00031 -0.00344 0.00000 -0.00344 1.89644 D1 3.13259 0.00033 0.02161 0.00000 0.02161 -3.12898 D2 0.00243 -0.00012 0.01298 0.00000 0.01298 0.01540 D3 -1.03860 0.00033 0.02200 0.00000 0.02200 -1.01660 D4 2.11442 -0.00012 0.01336 0.00000 0.01337 2.12778 D5 1.02824 -0.00001 0.01694 0.00000 0.01694 1.04518 D6 -2.10193 -0.00046 0.00831 0.00000 0.00831 -2.09362 D7 3.07472 0.00111 0.06187 0.00000 0.06187 3.13659 D8 -0.07839 0.00157 0.07057 0.00000 0.07057 -0.00782 D9 1.16609 0.00040 -0.02040 0.00000 -0.02040 1.14570 D10 -1.09242 0.00017 -0.02185 0.00000 -0.02185 -1.11427 D11 -3.10271 0.00014 -0.02711 0.00000 -0.02711 -3.12982 D12 1.06930 0.00005 -0.19443 0.00000 -0.19443 0.87487 D13 -3.13184 -0.00009 -0.20654 0.00000 -0.20654 2.94481 D14 -1.03791 -0.00031 -0.20465 0.00000 -0.20465 -1.24256 D15 -2.97122 -0.00113 -0.19904 0.00000 -0.19904 3.11292 D16 -0.88917 -0.00127 -0.21115 0.00000 -0.21115 -1.10032 D17 1.20475 -0.00149 -0.20926 0.00000 -0.20926 0.99549 D18 -0.86333 0.00005 -0.18842 0.00000 -0.18842 -1.05175 D19 1.21872 -0.00009 -0.20053 0.00000 -0.20053 1.01819 D20 -2.97054 -0.00031 -0.19864 0.00000 -0.19864 3.11401 D21 -0.96722 0.00021 0.06638 0.00000 0.06638 -0.90084 D22 1.14921 0.00016 0.06279 0.00000 0.06279 1.21200 D23 -3.03695 -0.00002 0.06195 0.00000 0.06195 -2.97500 D24 3.07657 0.00084 0.06927 0.00000 0.06927 -3.13735 D25 -1.09019 0.00080 0.06568 0.00000 0.06568 -1.02451 D26 1.00683 0.00062 0.06484 0.00000 0.06484 1.07167 D27 0.96543 0.00002 0.06509 0.00000 0.06509 1.03052 D28 3.08186 -0.00002 0.06150 0.00000 0.06151 -3.13982 D29 -1.10431 -0.00021 0.06066 0.00000 0.06066 -1.04365 Item Value Threshold Converged? Maximum Force 0.006254 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.375283 0.001800 NO RMS Displacement 0.085140 0.001200 NO Predicted change in Energy=-1.719329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155677 -0.048941 0.132941 2 6 0 0.129175 0.420514 1.571910 3 8 0 1.006071 -0.293344 2.313334 4 6 0 1.167463 -0.019276 3.741894 5 6 0 -0.099592 -0.349333 4.526423 6 1 0 -0.452389 -1.355727 4.278446 7 1 0 0.123808 -0.324201 5.599344 8 1 0 -0.894719 0.369300 4.316343 9 6 0 1.713816 1.386486 3.993996 10 1 0 2.617188 1.558846 3.399448 11 1 0 0.973192 2.148005 3.741945 12 1 0 1.979876 1.492678 5.052164 13 1 0 1.938850 -0.749203 4.008500 14 8 0 -0.582011 1.308205 1.991608 15 1 0 -0.546002 0.543305 -0.455122 16 1 0 1.165918 0.051155 -0.277761 17 1 0 -0.114938 -1.108848 0.078753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513844 0.000000 3 O 2.353087 1.352128 0.000000 4 C 3.748218 2.445463 1.463539 0.000000 5 C 4.411131 3.061722 2.474548 1.526385 0.000000 6 H 4.388923 3.289161 2.667851 2.167466 1.094891 7 H 5.473422 4.095711 3.402529 2.152281 1.096220 8 H 4.333487 2.929657 2.839744 2.175679 1.092151 9 C 4.404088 3.051342 2.479387 1.529125 2.566125 10 H 4.394779 3.290274 2.684390 2.170125 3.506011 11 H 4.303465 2.899249 2.828815 2.175970 2.828952 12 H 5.468368 4.084948 3.411651 2.159358 2.827295 13 H 4.323197 3.252712 1.987831 1.094947 2.140884 14 O 2.416748 1.212405 2.278260 2.808267 3.066830 15 H 1.090379 2.140047 3.282264 4.568086 5.080538 16 H 1.095117 2.152335 2.618779 4.020273 4.984184 17 H 1.095250 2.151292 2.629650 4.031169 4.512079 6 7 8 9 10 6 H 0.000000 7 H 1.772236 0.000000 8 H 1.781238 1.778885 0.000000 9 C 3.506150 2.834029 2.818339 0.000000 10 H 4.323156 3.821303 3.819583 1.095115 0.000000 11 H 3.820504 3.206740 2.642502 1.091771 1.779645 12 H 3.824652 2.654326 3.172808 1.096260 1.772574 13 H 2.481686 2.450671 3.061850 2.147561 2.481568 14 O 3.513255 4.022273 2.526602 3.047377 3.504241 15 H 5.101152 6.152866 4.787354 5.060868 5.088694 16 H 5.035599 5.980573 5.045120 4.509015 4.230979 17 H 4.220455 5.581182 4.555233 4.990006 5.060446 11 12 13 14 15 11 H 0.000000 12 H 1.777510 0.000000 13 H 3.065511 2.473246 0.000000 14 O 2.487489 3.995535 3.828253 0.000000 15 H 4.743246 6.132828 5.269629 2.563758 0.000000 16 H 4.537837 5.581095 4.428322 3.128173 1.790067 17 H 5.020965 5.990910 4.448629 3.117582 1.788980 16 17 16 H 0.000000 17 H 1.764455 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.536466 0.022188 -0.376586 2 6 0 1.126119 -0.008340 0.172696 3 8 0 0.229101 0.046812 -0.837535 4 6 0 -1.207351 0.024762 -0.558132 5 6 0 -1.654372 1.273215 0.197770 6 1 0 -1.287156 2.175555 -0.301951 7 1 0 -2.749737 1.315015 0.209075 8 1 0 -1.292643 1.263792 1.228235 9 6 0 -1.641480 -1.290598 0.089622 10 1 0 -1.285916 -2.143125 -0.498638 11 1 0 -1.253764 -1.375627 1.106681 12 1 0 -2.736095 -1.337990 0.126468 13 1 0 -1.617834 0.069427 -1.572242 14 8 0 0.849502 -0.070277 1.351498 15 1 0 3.248290 -0.035784 0.447351 16 1 0 2.691345 -0.815623 -1.064602 17 1 0 2.698399 0.944712 -0.944302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5048547 1.7327959 1.7144117 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.6780685579 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.011233 -0.000582 -0.001010 Ang= 1.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998057 -0.062028 0.003438 0.004751 Ang= -7.14 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021905902 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0094 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 0.000576057 -0.000529261 0.000202624 2 6 0.000437956 -0.000764359 0.000539468 3 8 -0.000216253 0.000885234 -0.000652769 4 6 0.000795529 -0.000199304 0.000034598 5 6 -0.000346725 0.000891476 0.000145525 6 1 -0.000145175 -0.000066213 -0.000181305 7 1 -0.000183966 0.000076346 0.000027942 8 1 -0.000049854 -0.000272125 -0.000012509 9 6 -0.000735231 -0.000442047 -0.000452139 10 1 0.000013177 -0.000034522 -0.000145002 11 1 0.000112899 0.000045776 0.000007003 12 1 -0.000043475 -0.000493152 -0.000069035 13 1 0.000253014 0.000243663 -0.000132281 14 8 -0.000355446 0.000574384 0.000814269 15 1 -0.000060282 0.000099787 0.000064064 16 1 -0.000166680 -0.000104702 -0.000079182 17 1 0.000114452 0.000089018 -0.000111270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891476 RMS 0.000379520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545095 RMS 0.000395389 Search for a local minimum. Step number 25 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 19 22 21 23 25 ITU= 0 -1 0 -1 0 -1 1 1 0 0 -1 -1 0 0 0 1 1 1 1 0 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00238 0.00286 0.00900 0.02697 Eigenvalues --- 0.04165 0.05135 0.05324 0.05493 0.05536 Eigenvalues --- 0.05632 0.05915 0.07164 0.07209 0.07814 Eigenvalues --- 0.13816 0.15674 0.15973 0.16000 0.16058 Eigenvalues --- 0.16189 0.16616 0.16878 0.17561 0.20159 Eigenvalues --- 0.21282 0.23547 0.26680 0.27422 0.28475 Eigenvalues --- 0.29774 0.30644 0.32933 0.34233 0.34736 Eigenvalues --- 0.34796 0.34813 0.34824 0.34840 0.34892 Eigenvalues --- 0.35062 0.35176 0.36526 0.50024 0.82321 RFO step: Lambda=-5.24308170D-05 EMin= 2.25161511D-03 Quartic linear search produced a step of 0.05479. Iteration 1 RMS(Cart)= 0.01005723 RMS(Int)= 0.00005685 Iteration 2 RMS(Cart)= 0.00008700 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86075 0.00008 0.00000 0.00062 0.00062 2.86137 R2 2.06052 0.00006 -0.00001 0.00032 0.00031 2.06083 R3 2.06947 -0.00013 0.00000 -0.00034 -0.00034 2.06913 R4 2.06972 -0.00011 0.00000 -0.00028 -0.00028 2.06945 R5 2.55515 -0.00148 0.00003 -0.00336 -0.00332 2.55183 R6 2.29111 0.00091 -0.00001 0.00121 0.00119 2.29231 R7 2.76569 -0.00084 -0.00003 -0.00082 -0.00085 2.76484 R8 2.88445 0.00046 0.00006 0.00119 0.00125 2.88570 R9 2.88963 -0.00119 -0.00002 -0.00287 -0.00289 2.88673 R10 2.06915 -0.00002 -0.00001 -0.00002 -0.00003 2.06912 R11 2.06904 0.00015 -0.00002 0.00059 0.00056 2.06961 R12 2.07156 -0.00001 0.00001 0.00007 0.00008 2.07163 R13 2.06387 -0.00014 0.00000 -0.00095 -0.00095 2.06292 R14 2.06947 0.00008 0.00000 0.00012 0.00012 2.06959 R15 2.06315 -0.00004 -0.00001 0.00021 0.00020 2.06334 R16 2.07163 -0.00012 0.00001 -0.00030 -0.00029 2.07134 A1 1.91022 -0.00024 -0.00010 0.00000 -0.00010 1.91011 A2 1.92228 0.00023 0.00005 0.00064 0.00070 1.92297 A3 1.92070 0.00018 0.00003 0.00075 0.00078 1.92148 A4 1.91956 -0.00002 0.00002 -0.00053 -0.00050 1.91906 A5 1.91765 0.00002 0.00000 0.00001 0.00000 1.91766 A6 1.87321 -0.00018 0.00000 -0.00088 -0.00088 1.87233 A7 1.92425 -0.00053 -0.00006 -0.00162 -0.00168 1.92257 A8 2.17289 0.00088 0.00004 0.00166 0.00170 2.17459 A9 2.18604 -0.00035 0.00002 -0.00003 -0.00001 2.18602 A10 2.10352 -0.00155 0.00021 -0.00252 -0.00232 2.10121 A11 1.94944 -0.00011 0.00002 0.00205 0.00206 1.95150 A12 1.95248 -0.00007 0.00006 -0.00425 -0.00419 1.94829 A13 1.76249 0.00009 0.00002 -0.00006 -0.00004 1.76245 A14 1.99396 -0.00018 -0.00006 -0.00187 -0.00194 1.99202 A15 1.89179 0.00048 0.00004 0.00435 0.00439 1.89617 A16 1.89757 -0.00017 -0.00008 0.00035 0.00027 1.89785 A17 1.92818 -0.00011 0.00000 -0.00028 -0.00028 1.92790 A18 1.90597 0.00026 0.00008 0.00040 0.00047 1.90644 A19 1.94249 0.00016 -0.00004 0.00122 0.00119 1.94368 A20 1.88432 0.00001 0.00007 0.00008 0.00014 1.88446 A21 1.90356 -0.00017 -0.00007 -0.00195 -0.00202 1.90155 A22 1.89816 -0.00015 -0.00004 0.00052 0.00048 1.89864 A23 1.92829 -0.00006 0.00000 -0.00058 -0.00058 1.92771 A24 1.93992 0.00031 0.00003 0.00131 0.00135 1.94126 A25 1.91230 -0.00069 -0.00009 -0.00233 -0.00242 1.90988 A26 1.90125 -0.00006 0.00001 0.00013 0.00014 1.90139 A27 1.88451 0.00028 0.00000 0.00073 0.00074 1.88525 A28 1.89644 0.00024 0.00004 0.00075 0.00079 1.89723 D1 -3.12898 -0.00002 -0.00023 -0.00216 -0.00239 -3.13137 D2 0.01540 0.00000 -0.00014 -0.00393 -0.00407 0.01133 D3 -1.01660 -0.00004 -0.00023 -0.00241 -0.00264 -1.01925 D4 2.12778 -0.00002 -0.00014 -0.00418 -0.00432 2.12346 D5 1.04518 -0.00001 -0.00018 -0.00264 -0.00282 1.04236 D6 -2.09362 0.00001 -0.00009 -0.00441 -0.00450 -2.09812 D7 3.13659 -0.00006 -0.00066 0.00927 0.00862 -3.13798 D8 -0.00782 -0.00008 -0.00075 0.01106 0.01032 0.00249 D9 1.14570 -0.00061 0.00022 -0.02397 -0.02375 1.12195 D10 -1.11427 -0.00022 0.00023 -0.01954 -0.01931 -1.13358 D11 -3.12982 -0.00005 0.00029 -0.01819 -0.01790 3.13546 D12 0.87487 0.00015 0.00206 0.00623 0.00829 0.88316 D13 2.94481 0.00025 0.00219 0.00639 0.00859 2.95339 D14 -1.24256 0.00034 0.00217 0.00806 0.01023 -1.23233 D15 3.11292 -0.00020 0.00211 0.00050 0.00261 3.11553 D16 -1.10032 -0.00009 0.00224 0.00067 0.00291 -1.09741 D17 0.99549 -0.00001 0.00222 0.00234 0.00456 1.00005 D18 -1.05175 -0.00017 0.00200 0.00288 0.00488 -1.04687 D19 1.01819 -0.00007 0.00212 0.00305 0.00517 1.02336 D20 3.11401 0.00002 0.00210 0.00472 0.00682 3.12083 D21 -0.90084 -0.00015 -0.00070 0.00846 0.00776 -0.89308 D22 1.21200 -0.00006 -0.00067 0.00911 0.00845 1.22045 D23 -2.97500 -0.00002 -0.00066 0.00936 0.00870 -2.96630 D24 -3.13735 0.00022 -0.00073 0.01099 0.01025 -3.12710 D25 -1.02451 0.00031 -0.00070 0.01164 0.01094 -1.01357 D26 1.07167 0.00034 -0.00069 0.01189 0.01120 1.08287 D27 1.03052 -0.00017 -0.00069 0.00640 0.00571 1.03623 D28 -3.13982 -0.00008 -0.00065 0.00705 0.00640 -3.13342 D29 -1.04365 -0.00004 -0.00064 0.00730 0.00666 -1.03699 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.028068 0.001800 NO RMS Displacement 0.010057 0.001200 NO Predicted change in Energy=-2.631399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154989 -0.049940 0.136415 2 6 0 0.127904 0.417516 1.576368 3 8 0 1.015397 -0.286873 2.311003 4 6 0 1.170126 -0.019374 3.741086 5 6 0 -0.102681 -0.343685 4.519969 6 1 0 -0.456297 -1.350482 4.273483 7 1 0 0.114136 -0.314888 5.594190 8 1 0 -0.895962 0.373912 4.302124 9 6 0 1.717581 1.383890 3.995424 10 1 0 2.618889 1.557104 3.397877 11 1 0 0.977089 2.147688 3.749512 12 1 0 1.987622 1.483745 5.053040 13 1 0 1.939812 -0.750948 4.008028 14 8 0 -0.590845 1.297391 2.001433 15 1 0 -0.557750 0.533011 -0.447927 16 1 0 1.161458 0.065048 -0.279137 17 1 0 -0.100084 -1.113496 0.081281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514171 0.000000 3 O 2.350590 1.350369 0.000000 4 C 3.745009 2.441947 1.463090 0.000000 5 C 4.400935 3.049161 2.476461 1.527048 0.000000 6 H 4.379545 3.277428 2.673663 2.168074 1.095190 7 H 5.464355 4.084054 3.404757 2.153239 1.096261 8 H 4.317092 2.912035 2.838044 2.176731 1.091648 9 C 4.403352 3.051686 2.474224 1.527594 2.563789 10 H 4.392098 3.289614 2.674459 2.168407 3.504145 11 H 4.308119 2.904680 2.828049 2.175659 2.822489 12 H 5.466620 4.084439 3.405741 2.156128 2.827195 13 H 4.320463 3.249814 1.987411 1.094932 2.144697 14 O 2.418649 1.213038 2.277222 2.803798 3.045400 15 H 1.090543 2.140381 3.280045 4.564922 5.065143 16 H 1.094936 2.152990 2.618016 4.021119 4.979612 17 H 1.095104 2.152036 2.626645 4.025507 4.504949 6 7 8 9 10 6 H 0.000000 7 H 1.772601 0.000000 8 H 1.779792 1.778813 0.000000 9 C 3.504262 2.830713 2.818639 0.000000 10 H 4.321748 3.821247 3.817301 1.095181 0.000000 11 H 3.816586 3.195591 2.638177 1.091874 1.779872 12 H 3.822733 2.652899 3.179726 1.096104 1.772976 13 H 2.484199 2.457468 3.064868 2.146410 2.482042 14 O 3.491639 4.000543 2.497817 3.051608 3.509971 15 H 5.084245 6.138203 4.764734 5.064039 5.092151 16 H 5.034601 5.978060 5.031534 4.507825 4.227383 17 H 4.213977 5.574569 4.545472 4.986116 5.052200 11 12 13 14 15 11 H 0.000000 12 H 1.777971 0.000000 13 H 3.065250 2.467426 0.000000 14 O 2.497439 3.999440 3.824440 0.000000 15 H 4.751989 6.135425 5.267058 2.566074 0.000000 16 H 4.538876 5.579190 4.432998 3.128935 1.789736 17 H 5.025091 5.985195 4.439816 3.120929 1.788995 16 17 16 H 0.000000 17 H 1.763621 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534655 -0.006096 -0.374931 2 6 0 1.123222 0.001417 0.173262 3 8 0 0.230507 -0.014226 -0.839808 4 6 0 -1.205733 -0.006201 -0.560911 5 6 0 -1.642600 1.284241 0.128858 6 1 0 -1.273527 2.156314 -0.421338 7 1 0 -2.737687 1.332594 0.144201 8 1 0 -1.274273 1.330816 1.155435 9 6 0 -1.646645 -1.279368 0.158940 10 1 0 -1.290117 -2.165179 -0.377388 11 1 0 -1.265790 -1.307215 1.181858 12 1 0 -2.741550 -1.319902 0.190318 13 1 0 -1.615418 -0.016361 -1.576259 14 8 0 0.842784 0.020086 1.353290 15 1 0 3.245338 -0.003843 0.452238 16 1 0 2.692163 -0.890832 -1.000485 17 1 0 2.697146 0.872766 -1.007744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5067818 1.7366451 1.7199690 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9024864202 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.029945 0.000444 0.001285 Ang= 3.44 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=32079007. 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) = -347.021930390 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0094 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 0.000094630 -0.000121073 0.000056747 2 6 -0.000158897 0.000106030 -0.000184583 3 8 -0.000131033 -0.000040561 0.000057237 4 6 0.000347290 0.000029993 -0.000118750 5 6 -0.000000255 0.000006326 0.000110198 6 1 -0.000041448 -0.000030075 -0.000043310 7 1 -0.000095161 0.000013310 -0.000035135 8 1 0.000006052 -0.000027200 -0.000017780 9 6 -0.000215186 0.000031066 -0.000111877 10 1 0.000012472 0.000025256 -0.000033003 11 1 0.000091298 -0.000072432 0.000021578 12 1 0.000040296 -0.000144015 0.000019696 13 1 -0.000004093 0.000151835 0.000131002 14 8 0.000046570 0.000011564 0.000128189 15 1 0.000003298 0.000034841 0.000059875 16 1 -0.000016639 -0.000003228 -0.000017147 17 1 0.000020806 0.000028365 -0.000022938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347290 RMS 0.000093717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191902 RMS 0.000070673 Search for a local minimum. Step number 26 out of a maximum of 83 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 18 20 19 22 21 23 25 26 DE= -2.45D-05 DEPred=-2.63D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 8.4090D-02 1.5497D-01 Trust test= 9.31D-01 RLast= 5.17D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 1 1 0 0 -1 -1 0 0 0 1 1 1 1 ITU= 0 -1 1 1 0 0 Eigenvalues --- 0.00195 0.00237 0.00301 0.00979 0.02764 Eigenvalues --- 0.04228 0.05183 0.05343 0.05474 0.05526 Eigenvalues --- 0.05656 0.05810 0.07176 0.07202 0.07771 Eigenvalues --- 0.13964 0.15694 0.15928 0.15986 0.16017 Eigenvalues --- 0.16167 0.16619 0.16661 0.17132 0.19964 Eigenvalues --- 0.21520 0.23458 0.26820 0.27605 0.28505 Eigenvalues --- 0.29153 0.30627 0.33033 0.34273 0.34713 Eigenvalues --- 0.34798 0.34812 0.34822 0.34840 0.34895 Eigenvalues --- 0.35049 0.35190 0.36524 0.47628 0.82361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-9.41347378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05019 -0.05019 Iteration 1 RMS(Cart)= 0.00479740 RMS(Int)= 0.00001898 Iteration 2 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86137 -0.00005 0.00003 -0.00021 -0.00018 2.86119 R2 2.06083 -0.00002 0.00002 -0.00004 -0.00003 2.06080 R3 2.06913 -0.00001 -0.00002 -0.00003 -0.00005 2.06908 R4 2.06945 -0.00003 -0.00001 -0.00008 -0.00010 2.06935 R5 2.55183 0.00001 -0.00017 0.00035 0.00018 2.55201 R6 2.29231 0.00002 0.00006 0.00003 0.00009 2.29240 R7 2.76484 -0.00006 -0.00004 0.00004 0.00000 2.76484 R8 2.88570 0.00013 0.00006 0.00050 0.00056 2.88627 R9 2.88673 -0.00019 -0.00015 -0.00048 -0.00063 2.88611 R10 2.06912 -0.00007 0.00000 -0.00026 -0.00026 2.06886 R11 2.06961 0.00005 0.00003 0.00020 0.00022 2.06983 R12 2.07163 -0.00005 0.00000 -0.00018 -0.00017 2.07146 R13 2.06292 -0.00002 -0.00005 -0.00009 -0.00014 2.06278 R14 2.06959 0.00003 0.00001 0.00011 0.00012 2.06971 R15 2.06334 -0.00012 0.00001 -0.00045 -0.00044 2.06290 R16 2.07134 0.00002 -0.00001 0.00006 0.00004 2.07138 A1 1.91011 -0.00011 -0.00001 -0.00076 -0.00076 1.90935 A2 1.92297 0.00004 0.00003 0.00019 0.00023 1.92320 A3 1.92148 0.00005 0.00004 0.00045 0.00049 1.92196 A4 1.91906 0.00001 -0.00003 -0.00003 -0.00006 1.91900 A5 1.91766 0.00003 0.00000 0.00017 0.00017 1.91783 A6 1.87233 -0.00002 -0.00004 0.00001 -0.00004 1.87229 A7 1.92257 -0.00006 -0.00008 -0.00025 -0.00034 1.92224 A8 2.17459 0.00018 0.00009 0.00053 0.00061 2.17520 A9 2.18602 -0.00012 0.00000 -0.00027 -0.00027 2.18575 A10 2.10121 -0.00016 -0.00012 -0.00006 -0.00017 2.10103 A11 1.95150 -0.00017 0.00010 -0.00151 -0.00140 1.95010 A12 1.94829 0.00004 -0.00021 0.00092 0.00070 1.94899 A13 1.76245 0.00011 0.00000 0.00118 0.00118 1.76362 A14 1.99202 0.00009 -0.00010 0.00030 0.00020 1.99222 A15 1.89617 0.00003 0.00022 0.00024 0.00046 1.89663 A16 1.89785 -0.00010 0.00001 -0.00104 -0.00103 1.89682 A17 1.92790 -0.00001 -0.00001 -0.00017 -0.00019 1.92772 A18 1.90644 0.00013 0.00002 0.00127 0.00129 1.90773 A19 1.94368 -0.00004 0.00006 -0.00067 -0.00061 1.94307 A20 1.88446 -0.00002 0.00001 0.00023 0.00024 1.88470 A21 1.90155 -0.00002 -0.00010 -0.00041 -0.00052 1.90103 A22 1.89864 -0.00005 0.00002 -0.00022 -0.00020 1.89844 A23 1.92771 0.00003 -0.00003 0.00017 0.00014 1.92784 A24 1.94126 0.00006 0.00007 0.00061 0.00067 1.94194 A25 1.90988 -0.00019 -0.00012 -0.00143 -0.00155 1.90833 A26 1.90139 -0.00003 0.00001 0.00009 0.00009 1.90149 A27 1.88525 0.00005 0.00004 -0.00013 -0.00009 1.88516 A28 1.89723 0.00009 0.00004 0.00070 0.00074 1.89796 D1 -3.13137 0.00002 -0.00012 -0.00098 -0.00110 -3.13247 D2 0.01133 0.00000 -0.00020 -0.00119 -0.00139 0.00994 D3 -1.01925 -0.00001 -0.00013 -0.00138 -0.00152 -1.02076 D4 2.12346 -0.00003 -0.00022 -0.00159 -0.00181 2.12165 D5 1.04236 0.00002 -0.00014 -0.00099 -0.00113 1.04123 D6 -2.09812 0.00000 -0.00023 -0.00120 -0.00142 -2.09954 D7 -3.13798 -0.00003 0.00043 -0.00342 -0.00299 -3.14097 D8 0.00249 -0.00001 0.00052 -0.00321 -0.00269 -0.00020 D9 1.12195 0.00002 -0.00119 0.00544 0.00424 1.12619 D10 -1.13358 0.00000 -0.00097 0.00553 0.00456 -1.12902 D11 3.13546 0.00005 -0.00090 0.00573 0.00483 3.14029 D12 0.88316 0.00000 0.00042 0.00484 0.00526 0.88841 D13 2.95339 0.00004 0.00043 0.00580 0.00623 2.95963 D14 -1.23233 0.00005 0.00051 0.00593 0.00645 -1.22588 D15 3.11553 -0.00002 0.00013 0.00504 0.00517 3.12070 D16 -1.09741 0.00003 0.00015 0.00600 0.00615 -1.09127 D17 1.00005 0.00004 0.00023 0.00614 0.00636 1.00641 D18 -1.04687 -0.00007 0.00024 0.00408 0.00432 -1.04255 D19 1.02336 -0.00002 0.00026 0.00504 0.00530 1.02866 D20 3.12083 -0.00001 0.00034 0.00517 0.00551 3.12634 D21 -0.89308 -0.00008 0.00039 0.00755 0.00794 -0.88514 D22 1.22045 -0.00005 0.00042 0.00818 0.00861 1.22906 D23 -2.96630 -0.00003 0.00044 0.00850 0.00893 -2.95737 D24 -3.12710 0.00005 0.00051 0.00859 0.00910 -3.11800 D25 -1.01357 0.00007 0.00055 0.00922 0.00977 -1.00380 D26 1.08287 0.00009 0.00056 0.00953 0.01010 1.09296 D27 1.03623 0.00002 0.00029 0.00885 0.00914 1.04537 D28 -3.13342 0.00005 0.00032 0.00948 0.00980 -3.12362 D29 -1.03699 0.00006 0.00033 0.00979 0.01013 -1.02686 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.015963 0.001800 NO RMS Displacement 0.004798 0.001200 NO Predicted change in Energy=-2.345260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156061 -0.049401 0.136607 2 6 0 0.128331 0.417858 1.576514 3 8 0 1.013344 -0.289126 2.311825 4 6 0 1.169785 -0.019866 3.741392 5 6 0 -0.103289 -0.343907 4.520536 6 1 0 -0.453567 -1.353116 4.278661 7 1 0 0.110514 -0.308301 5.595062 8 1 0 -0.898290 0.369822 4.296712 9 6 0 1.716957 1.383393 3.994367 10 1 0 2.613054 1.559595 3.389784 11 1 0 0.973628 2.146883 3.757258 12 1 0 1.996069 1.479324 5.050013 13 1 0 1.940118 -0.750176 4.009367 14 8 0 -0.588307 1.299576 2.001460 15 1 0 -0.555510 0.535071 -0.447610 16 1 0 1.162869 0.064515 -0.278349 17 1 0 -0.100381 -1.112526 0.080565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514078 0.000000 3 O 2.350314 1.350465 0.000000 4 C 3.744727 2.441910 1.463091 0.000000 5 C 4.401458 3.049787 2.475535 1.527346 0.000000 6 H 4.384966 3.282766 2.674387 2.168292 1.095309 7 H 5.464781 4.083668 3.405160 2.154378 1.096168 8 H 4.312062 2.907875 2.833431 2.176505 1.091574 9 C 4.401319 3.049918 2.474538 1.527262 2.563926 10 H 4.382789 3.281060 2.671860 2.168259 3.504346 11 H 4.312909 2.908555 2.832842 2.175668 2.818933 12 H 5.464814 4.084158 3.404532 2.154717 2.830516 13 H 4.321136 3.250484 1.988247 1.094795 2.145195 14 O 2.418987 1.213085 2.277188 2.803423 3.046642 15 H 1.090527 2.139733 3.279495 4.564245 5.065529 16 H 1.094910 2.153053 2.618477 4.020632 4.979885 17 H 1.095052 2.152266 2.626193 4.026026 4.506010 6 7 8 9 10 6 H 0.000000 7 H 1.772777 0.000000 8 H 1.779500 1.778552 0.000000 9 C 3.504352 2.829260 2.821038 0.000000 10 H 4.321823 3.822956 3.816754 1.095243 0.000000 11 H 3.815592 3.185972 2.636861 1.091639 1.779792 12 H 3.823404 2.654807 3.189948 1.096127 1.772985 13 H 2.483100 2.461124 3.064886 2.145260 2.484304 14 O 3.498653 3.998449 2.495739 3.048434 3.499109 15 H 5.090509 6.137487 4.759559 5.061118 5.080850 16 H 5.038738 5.978578 5.027203 4.505835 4.218234 17 H 4.219790 5.576821 4.539814 4.984995 5.045185 11 12 13 14 15 11 H 0.000000 12 H 1.778268 0.000000 13 H 3.064410 2.461045 0.000000 14 O 2.498079 4.000624 3.824410 0.000000 15 H 4.755745 6.134006 5.267321 2.565830 0.000000 16 H 4.545128 5.575603 4.433097 3.128821 1.789665 17 H 5.029444 5.983996 4.441894 3.121881 1.789047 16 17 16 H 0.000000 17 H 1.763532 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534352 -0.002434 -0.374973 2 6 0 1.123075 0.000668 0.173407 3 8 0 0.230508 -0.005101 -0.840027 4 6 0 -1.205747 -0.002740 -0.561100 5 6 0 -1.643979 1.282601 0.137927 6 1 0 -1.280769 2.158952 -0.409603 7 1 0 -2.738991 1.327556 0.160579 8 1 0 -1.269394 1.324994 1.162340 9 6 0 -1.644237 -1.281296 0.149918 10 1 0 -1.278971 -2.162816 -0.387726 11 1 0 -1.271294 -1.311834 1.175421 12 1 0 -2.739184 -1.327227 0.171778 13 1 0 -1.616552 -0.007339 -1.575888 14 8 0 0.842053 0.008189 1.353469 15 1 0 3.244497 -0.007107 0.452627 16 1 0 2.692059 -0.882098 -1.007545 17 1 0 2.697329 0.881413 -1.000586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5062920 1.7371518 1.7205516 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9217731264 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003823 0.000039 -0.000332 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021932674 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0094 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 -0.000031641 -0.000016359 0.000009712 2 6 -0.000051458 0.000053878 0.000015958 3 8 -0.000023131 -0.000025501 0.000078844 4 6 0.000026411 -0.000026205 -0.000112045 5 6 0.000045604 -0.000100109 -0.000006299 6 1 0.000009969 0.000023655 -0.000010409 7 1 -0.000016566 0.000001754 -0.000001754 8 1 0.000000380 0.000051043 -0.000000284 9 6 -0.000095548 0.000021675 0.000022736 10 1 -0.000008516 0.000000594 0.000000599 11 1 0.000029028 0.000052979 -0.000020177 12 1 0.000027506 -0.000016375 0.000013163 13 1 0.000005470 -0.000000280 0.000026082 14 8 0.000078217 -0.000051988 -0.000014318 15 1 -0.000002540 0.000005646 -0.000010825 16 1 0.000003587 0.000016247 0.000004114 17 1 0.000003227 0.000009346 0.000004902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112045 RMS 0.000037062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090586 RMS 0.000027081 Search for a local minimum. Step number 27 out of a maximum of 83 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 18 20 19 22 21 23 25 26 27 DE= -2.28D-06 DEPred=-2.35D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 1.4142D-01 1.0277D-01 Trust test= 9.74D-01 RLast= 3.43D-02 DXMaxT set to 1.03D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 1 0 0 -1 -1 0 0 0 1 1 1 ITU= 1 0 -1 1 1 0 0 Eigenvalues --- 0.00213 0.00247 0.00296 0.00954 0.02768 Eigenvalues --- 0.04200 0.05169 0.05277 0.05461 0.05585 Eigenvalues --- 0.05617 0.05681 0.07171 0.07200 0.07853 Eigenvalues --- 0.13944 0.15121 0.15848 0.15978 0.16014 Eigenvalues --- 0.16101 0.16600 0.16811 0.17164 0.19815 Eigenvalues --- 0.21487 0.23387 0.26785 0.27660 0.28430 Eigenvalues --- 0.30008 0.30608 0.32930 0.34318 0.34728 Eigenvalues --- 0.34794 0.34806 0.34823 0.34839 0.34997 Eigenvalues --- 0.35038 0.35168 0.36555 0.47605 0.82856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-1.29524844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02034 -0.03912 0.01877 Iteration 1 RMS(Cart)= 0.00101118 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86119 -0.00001 -0.00002 -0.00002 -0.00004 2.86116 R2 2.06080 0.00001 -0.00001 0.00002 0.00002 2.06082 R3 2.06908 0.00001 0.00001 0.00001 0.00002 2.06910 R4 2.06935 -0.00001 0.00000 -0.00003 -0.00003 2.06932 R5 2.55201 -0.00001 0.00007 -0.00009 -0.00002 2.55198 R6 2.29240 -0.00009 -0.00002 -0.00006 -0.00008 2.29232 R7 2.76484 -0.00008 0.00002 -0.00023 -0.00022 2.76463 R8 2.88627 -0.00003 -0.00001 -0.00009 -0.00010 2.88617 R9 2.88611 0.00004 0.00004 0.00006 0.00010 2.88621 R10 2.06886 0.00001 0.00000 0.00003 0.00002 2.06888 R11 2.06983 -0.00002 -0.00001 -0.00006 -0.00007 2.06977 R12 2.07146 -0.00001 0.00000 -0.00001 -0.00002 2.07144 R13 2.06278 0.00004 0.00002 0.00010 0.00011 2.06289 R14 2.06971 -0.00001 0.00000 -0.00002 -0.00001 2.06969 R15 2.06290 0.00002 -0.00001 0.00002 0.00001 2.06291 R16 2.07138 0.00002 0.00001 0.00006 0.00006 2.07144 A1 1.90935 0.00002 -0.00001 0.00009 0.00008 1.90943 A2 1.92320 -0.00002 -0.00001 -0.00011 -0.00012 1.92308 A3 1.92196 0.00000 0.00000 0.00001 0.00001 1.92197 A4 1.91900 0.00000 0.00001 -0.00007 -0.00007 1.91893 A5 1.91783 0.00000 0.00000 0.00006 0.00006 1.91789 A6 1.87229 0.00001 0.00002 0.00002 0.00003 1.87233 A7 1.92224 0.00002 0.00002 0.00000 0.00003 1.92226 A8 2.17520 0.00001 -0.00002 0.00009 0.00007 2.17526 A9 2.18575 -0.00004 -0.00001 -0.00009 -0.00009 2.18566 A10 2.10103 -0.00007 0.00004 -0.00029 -0.00025 2.10079 A11 1.95010 -0.00005 -0.00007 -0.00044 -0.00051 1.94959 A12 1.94899 0.00004 0.00009 0.00044 0.00053 1.94953 A13 1.76362 0.00001 0.00002 0.00013 0.00016 1.76378 A14 1.99222 -0.00001 0.00004 -0.00008 -0.00003 1.99219 A15 1.89663 0.00000 -0.00007 0.00005 -0.00002 1.89661 A16 1.89682 0.00000 -0.00003 -0.00008 -0.00011 1.89671 A17 1.92772 -0.00001 0.00000 -0.00005 -0.00005 1.92767 A18 1.90773 0.00003 0.00002 0.00030 0.00032 1.90805 A19 1.94307 -0.00004 -0.00003 -0.00028 -0.00032 1.94276 A20 1.88470 0.00000 0.00000 0.00012 0.00013 1.88482 A21 1.90103 0.00002 0.00003 0.00010 0.00012 1.90115 A22 1.89844 -0.00001 -0.00001 -0.00018 -0.00020 1.89824 A23 1.92784 -0.00002 0.00001 -0.00027 -0.00026 1.92758 A24 1.94194 0.00008 -0.00001 0.00069 0.00067 1.94261 A25 1.90833 -0.00002 0.00001 -0.00023 -0.00022 1.90811 A26 1.90149 -0.00004 0.00000 -0.00025 -0.00025 1.90124 A27 1.88516 0.00000 -0.00002 -0.00020 -0.00022 1.88494 A28 1.89796 -0.00001 0.00000 0.00026 0.00026 1.89822 D1 -3.13247 0.00000 0.00002 -0.00105 -0.00102 -3.13349 D2 0.00994 0.00000 0.00005 -0.00115 -0.00110 0.00884 D3 -1.02076 0.00000 0.00002 -0.00115 -0.00113 -1.02189 D4 2.12165 -0.00001 0.00004 -0.00125 -0.00121 2.12044 D5 1.04123 0.00000 0.00003 -0.00119 -0.00116 1.04008 D6 -2.09954 -0.00001 0.00006 -0.00129 -0.00124 -2.10078 D7 -3.14097 0.00002 -0.00022 0.00072 0.00050 -3.14047 D8 -0.00020 0.00003 -0.00025 0.00083 0.00058 0.00038 D9 1.12619 0.00002 0.00053 0.00071 0.00124 1.12743 D10 -1.12902 0.00003 0.00046 0.00081 0.00127 -1.12776 D11 3.14029 0.00001 0.00043 0.00066 0.00109 3.14138 D12 0.88841 -0.00002 -0.00005 -0.00175 -0.00180 0.88661 D13 2.95963 0.00000 -0.00003 -0.00144 -0.00148 2.95815 D14 -1.22588 -0.00002 -0.00006 -0.00165 -0.00171 -1.22759 D15 3.12070 -0.00001 0.00006 -0.00159 -0.00154 3.11917 D16 -1.09127 0.00001 0.00007 -0.00129 -0.00121 -1.09248 D17 1.00641 -0.00001 0.00004 -0.00149 -0.00145 1.00496 D18 -1.04255 -0.00001 0.00000 -0.00171 -0.00171 -1.04427 D19 1.02866 0.00001 0.00001 -0.00140 -0.00139 1.02727 D20 3.12634 -0.00001 -0.00002 -0.00161 -0.00163 3.12471 D21 -0.88514 -0.00003 0.00002 0.00007 0.00008 -0.88506 D22 1.22906 -0.00003 0.00002 0.00003 0.00004 1.22910 D23 -2.95737 0.00000 0.00002 0.00063 0.00064 -2.95672 D24 -3.11800 0.00000 -0.00001 0.00036 0.00035 -3.11765 D25 -1.00380 0.00000 -0.00001 0.00032 0.00031 -1.00349 D26 1.09296 0.00003 0.00000 0.00092 0.00091 1.09388 D27 1.04537 0.00001 0.00008 0.00040 0.00048 1.04585 D28 -3.12362 0.00000 0.00008 0.00036 0.00044 -3.12318 D29 -1.02686 0.00003 0.00008 0.00096 0.00104 -1.02582 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003675 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-2.456630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155706 -0.049891 0.136885 2 6 0 0.129004 0.418183 1.576526 3 8 0 1.013433 -0.289390 2.311948 4 6 0 1.169931 -0.019686 3.741307 5 6 0 -0.103229 -0.344209 4.520010 6 1 0 -0.453924 -1.352896 4.276723 7 1 0 0.110202 -0.309945 5.594643 8 1 0 -0.897770 0.370349 4.296899 9 6 0 1.716549 1.383784 3.994632 10 1 0 2.612539 1.560240 3.389978 11 1 0 0.973392 2.147558 3.757874 12 1 0 1.996108 1.479158 5.050244 13 1 0 1.940470 -0.749681 4.009595 14 8 0 -0.586363 1.300969 2.001273 15 1 0 -0.556129 0.534337 -0.447272 16 1 0 1.162288 0.063761 -0.278717 17 1 0 -0.100823 -1.113021 0.081617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514058 0.000000 3 O 2.350309 1.350452 0.000000 4 C 3.744519 2.441626 1.462977 0.000000 5 C 4.400619 3.049470 2.474970 1.527294 0.000000 6 H 4.382662 3.281400 2.672924 2.168184 1.095274 7 H 5.464140 4.083600 3.404752 2.154560 1.096159 8 H 4.311859 2.908089 2.833370 2.176280 1.091635 9 C 4.401575 3.049577 2.474936 1.527315 2.563898 10 H 4.383054 3.280373 2.672156 2.168113 3.504181 11 H 4.313810 2.908953 2.833906 2.176201 2.819374 12 H 5.464995 4.083928 3.404656 2.154627 2.830730 13 H 4.321223 3.250406 1.988283 1.094807 2.145142 14 O 2.418973 1.213041 2.277083 2.802929 3.046976 15 H 1.090537 2.139780 3.279535 4.564036 5.064667 16 H 1.094920 2.152956 2.618858 4.020897 4.979533 17 H 1.095038 2.152245 2.625702 4.025361 4.504487 6 7 8 9 10 6 H 0.000000 7 H 1.772822 0.000000 8 H 1.779600 1.778468 0.000000 9 C 3.504275 2.830036 2.820121 0.000000 10 H 4.321559 3.823588 3.815837 1.095235 0.000000 11 H 3.815706 3.187184 2.636336 1.091645 1.779633 12 H 3.823810 2.655918 3.189282 1.096160 1.772864 13 H 2.483617 2.460818 3.064738 2.145236 2.484217 14 O 3.498315 3.999069 2.496583 3.046923 3.496955 15 H 5.088047 6.136901 4.759283 5.061337 5.081084 16 H 5.036972 5.978536 5.027335 4.506792 4.219241 17 H 4.216768 5.575206 4.539176 4.984833 5.045186 11 12 13 14 15 11 H 0.000000 12 H 1.778462 0.000000 13 H 3.064735 2.460441 0.000000 14 O 2.497037 3.999641 3.824056 0.000000 15 H 4.756593 6.134272 5.267388 2.565933 0.000000 16 H 4.546643 5.576417 4.433607 3.128389 1.789639 17 H 5.029929 5.983625 4.441611 3.122207 1.789082 16 17 16 H 0.000000 17 H 1.763549 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534284 0.000667 -0.374744 2 6 0 1.122928 -0.000871 0.173384 3 8 0 0.230523 0.000510 -0.840191 4 6 0 -1.205593 0.000849 -0.561138 5 6 0 -1.643352 1.282165 0.145420 6 1 0 -1.278589 2.161516 -0.396165 7 1 0 -2.738319 1.328235 0.167509 8 1 0 -1.269708 1.317464 1.170511 9 6 0 -1.644447 -1.281731 0.142486 10 1 0 -1.279094 -2.160041 -0.400311 11 1 0 -1.272006 -1.318870 1.167960 12 1 0 -2.739447 -1.327680 0.163238 13 1 0 -1.616660 0.002251 -1.575842 14 8 0 0.841627 -0.002291 1.353357 15 1 0 3.244360 -0.008799 0.452886 16 1 0 2.692698 -0.874874 -1.012854 17 1 0 2.696647 0.888578 -0.994712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064654 1.7374432 1.7208315 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9359614257 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003223 0.000039 0.000067 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021932918 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0094 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 -0.000024043 -0.000009740 0.000000804 2 6 -0.000028533 0.000024396 -0.000014475 3 8 0.000012190 -0.000007282 0.000043786 4 6 0.000005800 -0.000018141 -0.000044898 5 6 -0.000009341 -0.000027429 0.000014564 6 1 0.000001221 0.000007949 -0.000003773 7 1 0.000000457 -0.000002212 0.000000753 8 1 0.000004914 0.000010054 0.000002296 9 6 -0.000018963 -0.000004704 0.000013750 10 1 0.000010886 0.000009239 -0.000004804 11 1 0.000009436 0.000006712 -0.000004949 12 1 0.000004378 -0.000004827 -0.000002283 13 1 0.000007445 0.000005991 0.000008112 14 8 0.000018050 -0.000011203 -0.000005967 15 1 0.000001071 0.000004835 -0.000003068 16 1 0.000000801 0.000011809 -0.000000887 17 1 0.000004231 0.000004554 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044898 RMS 0.000013946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031106 RMS 0.000007331 Search for a local minimum. Step number 28 out of a maximum of 83 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 18 20 19 22 21 23 25 26 27 28 DE= -2.44D-07 DEPred=-2.46D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 6.28D-03 DXMaxT set to 1.03D-01 ITU= 0 1 1 0 -1 0 -1 0 -1 1 1 0 0 -1 -1 0 0 0 1 1 ITU= 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00206 0.00218 0.00296 0.00968 0.02852 Eigenvalues --- 0.04170 0.05102 0.05248 0.05462 0.05520 Eigenvalues --- 0.05604 0.05742 0.07170 0.07199 0.07925 Eigenvalues --- 0.13781 0.15047 0.15837 0.16015 0.16036 Eigenvalues --- 0.16125 0.16604 0.16814 0.17136 0.19869 Eigenvalues --- 0.21593 0.23375 0.26854 0.27791 0.28620 Eigenvalues --- 0.29693 0.30735 0.32661 0.34321 0.34727 Eigenvalues --- 0.34771 0.34807 0.34831 0.34843 0.35017 Eigenvalues --- 0.35047 0.35331 0.36491 0.49468 0.82261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-1.09639719D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24261 -0.27440 0.03187 -0.00008 Iteration 1 RMS(Cart)= 0.00082707 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86116 0.00000 0.00000 0.00001 0.00000 2.86116 R2 2.06082 0.00000 0.00001 0.00000 0.00000 2.06082 R3 2.06910 0.00000 0.00001 0.00001 0.00002 2.06911 R4 2.06932 0.00000 0.00000 -0.00001 -0.00002 2.06930 R5 2.55198 0.00003 -0.00001 0.00011 0.00009 2.55208 R6 2.29232 -0.00002 -0.00002 -0.00002 -0.00004 2.29228 R7 2.76463 -0.00002 -0.00005 -0.00006 -0.00011 2.76452 R8 2.88617 0.00002 -0.00004 0.00011 0.00007 2.88624 R9 2.88621 0.00001 0.00004 -0.00001 0.00003 2.88624 R10 2.06888 0.00000 0.00001 -0.00001 0.00000 2.06889 R11 2.06977 -0.00001 -0.00002 0.00000 -0.00003 2.06974 R12 2.07144 0.00000 0.00000 -0.00001 0.00000 2.07144 R13 2.06289 0.00000 0.00003 -0.00001 0.00003 2.06292 R14 2.06969 0.00001 -0.00001 0.00005 0.00004 2.06974 R15 2.06291 0.00000 0.00002 -0.00002 0.00000 2.06291 R16 2.07144 0.00000 0.00001 -0.00001 0.00000 2.07144 A1 1.90943 0.00001 0.00004 -0.00001 0.00004 1.90947 A2 1.92308 -0.00001 -0.00004 -0.00006 -0.00010 1.92298 A3 1.92197 0.00000 -0.00001 0.00006 0.00004 1.92202 A4 1.91893 0.00000 -0.00001 -0.00006 -0.00008 1.91885 A5 1.91789 0.00000 0.00001 0.00007 0.00008 1.91797 A6 1.87233 0.00000 0.00001 0.00000 0.00001 1.87234 A7 1.92226 0.00001 0.00002 0.00000 0.00002 1.92229 A8 2.17526 0.00000 0.00000 0.00004 0.00003 2.17530 A9 2.18566 -0.00001 -0.00001 -0.00004 -0.00005 2.18560 A10 2.10079 0.00001 -0.00005 0.00005 0.00000 2.10078 A11 1.94959 0.00000 -0.00008 0.00004 -0.00004 1.94955 A12 1.94953 0.00001 0.00011 -0.00002 0.00009 1.94961 A13 1.76378 0.00000 0.00000 0.00014 0.00014 1.76392 A14 1.99219 0.00000 -0.00001 -0.00002 -0.00004 1.99215 A15 1.89661 0.00000 -0.00002 0.00002 0.00000 1.89661 A16 1.89671 0.00000 0.00001 -0.00013 -0.00013 1.89659 A17 1.92767 0.00000 -0.00001 0.00001 0.00001 1.92767 A18 1.90805 0.00000 0.00004 0.00005 0.00009 1.90813 A19 1.94276 -0.00001 -0.00006 -0.00007 -0.00013 1.94263 A20 1.88482 0.00000 0.00002 0.00003 0.00005 1.88488 A21 1.90115 0.00001 0.00005 0.00000 0.00004 1.90120 A22 1.89824 0.00000 -0.00004 -0.00001 -0.00005 1.89819 A23 1.92758 0.00001 -0.00007 0.00011 0.00004 1.92762 A24 1.94261 0.00001 0.00014 0.00001 0.00015 1.94276 A25 1.90811 -0.00001 0.00000 -0.00007 -0.00007 1.90804 A26 1.90124 -0.00001 -0.00006 -0.00006 -0.00012 1.90112 A27 1.88494 0.00000 -0.00005 -0.00002 -0.00007 1.88486 A28 1.89822 0.00000 0.00004 0.00003 0.00007 1.89829 D1 -3.13349 0.00000 -0.00021 -0.00126 -0.00147 -3.13496 D2 0.00884 0.00000 -0.00022 -0.00139 -0.00161 0.00722 D3 -1.02189 0.00000 -0.00023 -0.00138 -0.00160 -1.02350 D4 2.12044 -0.00001 -0.00024 -0.00151 -0.00175 2.11869 D5 1.04008 -0.00001 -0.00025 -0.00138 -0.00162 1.03845 D6 -2.10078 -0.00001 -0.00026 -0.00151 -0.00177 -2.10254 D7 -3.14047 0.00000 0.00022 -0.00033 -0.00012 -3.14058 D8 0.00038 0.00000 0.00023 -0.00020 0.00003 0.00041 D9 1.12743 0.00000 0.00016 -0.00016 0.00000 1.12743 D10 -1.12776 0.00000 0.00016 -0.00015 0.00001 -1.12774 D11 3.14138 0.00000 0.00011 -0.00006 0.00005 3.14143 D12 0.88661 0.00000 -0.00060 -0.00078 -0.00138 0.88523 D13 2.95815 0.00000 -0.00056 -0.00071 -0.00126 2.95689 D14 -1.22759 0.00000 -0.00062 -0.00074 -0.00136 -1.22895 D15 3.11917 0.00000 -0.00054 -0.00080 -0.00133 3.11783 D16 -1.09248 0.00000 -0.00049 -0.00072 -0.00121 -1.09369 D17 1.00496 0.00000 -0.00055 -0.00075 -0.00131 1.00366 D18 -1.04427 -0.00001 -0.00055 -0.00097 -0.00152 -1.04579 D19 1.02727 0.00000 -0.00051 -0.00090 -0.00140 1.02586 D20 3.12471 -0.00001 -0.00057 -0.00093 -0.00150 3.12322 D21 -0.88506 0.00000 -0.00023 -0.00020 -0.00044 -0.88549 D22 1.22910 0.00000 -0.00026 -0.00020 -0.00046 1.22864 D23 -2.95672 0.00000 -0.00013 -0.00020 -0.00032 -2.95705 D24 -3.11765 0.00000 -0.00020 -0.00022 -0.00042 -3.11807 D25 -1.00349 0.00000 -0.00023 -0.00021 -0.00045 -1.00393 D26 1.09388 0.00000 -0.00010 -0.00021 -0.00031 1.09357 D27 1.04585 0.00000 -0.00017 -0.00013 -0.00030 1.04555 D28 -3.12318 0.00000 -0.00020 -0.00012 -0.00033 -3.12351 D29 -1.02582 0.00000 -0.00007 -0.00012 -0.00019 -1.02601 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002958 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-4.608258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155669 -0.050017 0.136884 2 6 0 0.128939 0.418066 1.576523 3 8 0 1.013362 -0.289530 2.312021 4 6 0 1.169901 -0.019708 3.741295 5 6 0 -0.103329 -0.344082 4.520019 6 1 0 -0.454875 -1.352221 4.275758 7 1 0 0.110305 -0.311035 5.594648 8 1 0 -0.897308 0.371392 4.297777 9 6 0 1.716616 1.383747 3.994604 10 1 0 2.612899 1.560018 3.390290 11 1 0 0.973777 2.147699 3.757428 12 1 0 1.995839 1.479155 5.050303 13 1 0 1.940426 -0.749651 4.009769 14 8 0 -0.586292 1.300945 2.001247 15 1 0 -0.557212 0.533190 -0.447020 16 1 0 1.161926 0.065179 -0.279104 17 1 0 -0.099258 -1.113528 0.081727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514060 0.000000 3 O 2.350367 1.350502 0.000000 4 C 3.744510 2.441615 1.462919 0.000000 5 C 4.400616 3.049423 2.474920 1.527332 0.000000 6 H 4.381640 3.280339 2.672320 2.168211 1.095259 7 H 5.464190 4.083780 3.404646 2.154654 1.096157 8 H 4.312699 2.908708 2.833850 2.176232 1.091649 9 C 4.401617 3.049651 2.474976 1.527333 2.563913 10 H 4.383473 3.280832 2.672454 2.168175 3.504251 11 H 4.313652 2.908904 2.833876 2.176322 2.819695 12 H 5.465004 4.083916 3.404658 2.154592 2.830530 13 H 4.321352 3.250498 1.988343 1.094808 2.145175 14 O 2.418978 1.213021 2.277078 2.802874 3.046897 15 H 1.090538 2.139809 3.279616 4.564055 5.064296 16 H 1.094928 2.152892 2.619507 4.021302 4.979954 17 H 1.095028 2.152272 2.625092 4.024878 4.504498 6 7 8 9 10 6 H 0.000000 7 H 1.772842 0.000000 8 H 1.779628 1.778444 0.000000 9 C 3.504274 2.830665 2.819463 0.000000 10 H 4.321623 3.824005 3.815483 1.095258 0.000000 11 H 3.815646 3.188470 2.635945 1.091643 1.779572 12 H 3.823952 2.656376 3.188061 1.096161 1.772835 13 H 2.484212 2.460401 3.064706 2.145159 2.484059 14 O 3.497136 3.999532 2.496968 3.046918 3.497339 15 H 5.086244 6.136778 4.759721 5.061794 5.082217 16 H 5.036847 5.978997 5.028126 4.506759 4.219516 17 H 4.215843 5.574963 4.540590 4.984414 5.044822 11 12 13 14 15 11 H 0.000000 12 H 1.778507 0.000000 13 H 3.064756 2.460357 0.000000 14 O 2.496994 3.999488 3.824057 0.000000 15 H 4.756884 6.134613 5.267528 2.565990 0.000000 16 H 4.545974 5.576497 4.434461 3.127840 1.789599 17 H 5.029691 5.983158 4.440972 3.122730 1.789127 16 17 16 H 0.000000 17 H 1.763557 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534308 0.000586 -0.374720 2 6 0 1.122944 -0.000792 0.173391 3 8 0 0.230498 0.000479 -0.840213 4 6 0 -1.205558 0.000792 -0.561157 5 6 0 -1.643304 1.282201 0.145324 6 1 0 -1.277370 2.161477 -0.395563 7 1 0 -2.738260 1.328990 0.166339 8 1 0 -1.270708 1.316827 1.170834 9 6 0 -1.644486 -1.281711 0.142602 10 1 0 -1.279539 -2.160143 -0.400317 11 1 0 -1.271756 -1.319115 1.167959 12 1 0 -2.739494 -1.327384 0.163587 13 1 0 -1.616774 0.002045 -1.575802 14 8 0 0.841593 -0.002159 1.353332 15 1 0 3.244408 -0.007277 0.452909 16 1 0 2.693094 -0.875961 -1.011367 17 1 0 2.696250 0.887527 -0.996168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064497 1.7374467 1.7208262 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9353572424 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000008 0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021932977 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0094 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 -0.000020751 -0.000013628 0.000007800 2 6 0.000002992 0.000005939 0.000001138 3 8 0.000004621 -0.000000667 0.000004982 4 6 -0.000005840 -0.000006260 -0.000010230 5 6 -0.000004269 0.000011539 0.000005806 6 1 0.000001602 0.000000567 -0.000001676 7 1 0.000007014 -0.000002733 0.000000335 8 1 -0.000001840 -0.000007056 0.000000218 9 6 0.000008725 -0.000003685 0.000001727 10 1 0.000002321 -0.000001549 -0.000000682 11 1 -0.000002786 -0.000003331 0.000003950 12 1 -0.000001029 0.000001871 -0.000001298 13 1 0.000002144 -0.000004571 -0.000007162 14 8 -0.000000280 0.000003551 -0.000001999 15 1 0.000002043 0.000006052 0.000000739 16 1 0.000000698 0.000010013 -0.000001373 17 1 0.000004635 0.000003946 -0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020751 RMS 0.000005721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008608 RMS 0.000003660 Search for a local minimum. Step number 29 out of a maximum of 83 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 18 20 19 22 21 23 25 26 27 28 29 DE= -5.90D-08 DEPred=-4.61D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.87D-03 DXMaxT set to 1.03D-01 ITU= 0 0 1 1 0 -1 0 -1 0 -1 1 1 0 0 -1 -1 0 0 0 1 ITU= 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00128 0.00238 0.00319 0.00976 0.02843 Eigenvalues --- 0.04220 0.05181 0.05236 0.05461 0.05605 Eigenvalues --- 0.05644 0.05851 0.07131 0.07183 0.07933 Eigenvalues --- 0.14156 0.15747 0.15944 0.16003 0.16047 Eigenvalues --- 0.16192 0.16774 0.16885 0.17363 0.20037 Eigenvalues --- 0.21518 0.23425 0.27021 0.27804 0.28506 Eigenvalues --- 0.29849 0.30996 0.32562 0.34316 0.34729 Eigenvalues --- 0.34752 0.34806 0.34818 0.34899 0.35033 Eigenvalues --- 0.35061 0.35351 0.36493 0.48934 0.82642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.83206741D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21331 -0.23019 0.01438 0.00531 -0.00281 Iteration 1 RMS(Cart)= 0.00061114 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86116 0.00000 0.00000 -0.00002 -0.00001 2.86114 R2 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R3 2.06911 0.00000 0.00000 0.00002 0.00002 2.06913 R4 2.06930 0.00000 0.00000 -0.00001 -0.00002 2.06929 R5 2.55208 0.00000 0.00001 0.00001 0.00002 2.55209 R6 2.29228 0.00000 0.00000 -0.00001 -0.00001 2.29226 R7 2.76452 -0.00001 -0.00002 -0.00006 -0.00008 2.76443 R8 2.88624 0.00000 0.00002 0.00000 0.00002 2.88626 R9 2.88624 0.00000 0.00000 0.00001 0.00001 2.88625 R10 2.06889 0.00000 0.00000 0.00001 0.00001 2.06890 R11 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R12 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 R13 2.06292 0.00000 0.00000 0.00001 0.00001 2.06293 R14 2.06974 0.00000 0.00001 0.00000 0.00001 2.06975 R15 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R16 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A1 1.90947 0.00000 0.00001 0.00000 0.00001 1.90948 A2 1.92298 -0.00001 -0.00002 -0.00009 -0.00011 1.92287 A3 1.92202 0.00001 0.00001 0.00008 0.00009 1.92210 A4 1.91885 0.00000 -0.00002 -0.00007 -0.00009 1.91877 A5 1.91797 0.00000 0.00002 0.00008 0.00009 1.91806 A6 1.87234 0.00000 0.00000 0.00001 0.00001 1.87235 A7 1.92229 -0.00001 0.00000 -0.00002 -0.00002 1.92226 A8 2.17530 0.00000 0.00001 0.00001 0.00001 2.17531 A9 2.18560 0.00001 -0.00001 0.00002 0.00001 2.18561 A10 2.10078 0.00000 0.00000 0.00001 0.00001 2.10079 A11 1.94955 0.00001 0.00001 0.00001 0.00002 1.94956 A12 1.94961 0.00000 0.00000 0.00004 0.00004 1.94965 A13 1.76392 0.00000 0.00002 -0.00001 0.00001 1.76393 A14 1.99215 -0.00001 -0.00001 -0.00004 -0.00005 1.99209 A15 1.89661 0.00000 0.00001 0.00000 0.00001 1.89662 A16 1.89659 0.00000 -0.00002 0.00000 -0.00002 1.89656 A17 1.92767 0.00000 0.00000 -0.00003 -0.00003 1.92765 A18 1.90813 -0.00001 0.00001 -0.00001 0.00000 1.90813 A19 1.94263 0.00001 -0.00002 0.00003 0.00001 1.94264 A20 1.88488 0.00000 0.00001 0.00002 0.00003 1.88490 A21 1.90120 0.00000 0.00000 -0.00002 -0.00002 1.90118 A22 1.89819 0.00000 -0.00001 0.00002 0.00002 1.89821 A23 1.92762 0.00000 0.00001 0.00000 0.00001 1.92763 A24 1.94276 -0.00001 0.00002 0.00000 0.00003 1.94279 A25 1.90804 0.00000 -0.00001 0.00001 -0.00001 1.90804 A26 1.90112 0.00000 -0.00002 0.00001 -0.00001 1.90111 A27 1.88486 0.00000 -0.00001 0.00000 -0.00001 1.88485 A28 1.89829 0.00000 0.00001 -0.00002 -0.00001 1.89828 D1 -3.13496 0.00000 -0.00030 -0.00113 -0.00143 -3.13639 D2 0.00722 0.00000 -0.00033 -0.00121 -0.00155 0.00568 D3 -1.02350 -0.00001 -0.00033 -0.00127 -0.00160 -1.02510 D4 2.11869 0.00000 -0.00036 -0.00136 -0.00172 2.11697 D5 1.03845 -0.00001 -0.00033 -0.00127 -0.00161 1.03685 D6 -2.10254 0.00000 -0.00037 -0.00136 -0.00172 -2.10427 D7 -3.14058 0.00000 0.00000 -0.00016 -0.00016 -3.14074 D8 0.00041 0.00000 0.00003 -0.00007 -0.00004 0.00037 D9 1.12743 0.00000 -0.00010 0.00010 0.00000 1.12742 D10 -1.12774 0.00000 -0.00008 0.00011 0.00003 -1.12772 D11 3.14143 0.00000 -0.00007 0.00010 0.00003 3.14146 D12 0.88523 0.00000 -0.00025 0.00009 -0.00017 0.88506 D13 2.95689 0.00000 -0.00024 0.00008 -0.00015 2.95673 D14 -1.22895 0.00000 -0.00025 0.00012 -0.00013 -1.22908 D15 3.11783 0.00000 -0.00026 0.00012 -0.00014 3.11769 D16 -1.09369 0.00000 -0.00025 0.00011 -0.00013 -1.09383 D17 1.00366 0.00000 -0.00026 0.00015 -0.00011 1.00355 D18 -1.04579 0.00000 -0.00029 0.00009 -0.00020 -1.04599 D19 1.02586 0.00000 -0.00027 0.00009 -0.00019 1.02568 D20 3.12322 0.00000 -0.00029 0.00013 -0.00016 3.12305 D21 -0.88549 0.00000 -0.00009 0.00001 -0.00008 -0.88558 D22 1.22864 0.00000 -0.00010 0.00002 -0.00007 1.22856 D23 -2.95705 0.00000 -0.00008 0.00001 -0.00007 -2.95712 D24 -3.11807 0.00000 -0.00009 0.00000 -0.00009 -3.11816 D25 -1.00393 0.00000 -0.00009 0.00001 -0.00008 -1.00402 D26 1.09357 0.00000 -0.00008 -0.00001 -0.00008 1.09349 D27 1.04555 0.00000 -0.00008 0.00002 -0.00006 1.04549 D28 -3.12351 0.00000 -0.00008 0.00003 -0.00005 -3.12356 D29 -1.02601 0.00000 -0.00006 0.00002 -0.00005 -1.02605 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002934 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.363511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155688 -0.050018 0.136889 2 6 0 0.128873 0.418027 1.576530 3 8 0 1.013196 -0.289672 2.312065 4 6 0 1.169807 -0.019803 3.741278 5 6 0 -0.103458 -0.343913 4.520074 6 1 0 -0.455252 -1.351940 4.275743 7 1 0 0.110259 -0.310989 5.594690 8 1 0 -0.897292 0.371757 4.297920 9 6 0 1.716727 1.383583 3.994555 10 1 0 2.613082 1.559698 3.390290 11 1 0 0.974039 2.147662 3.757312 12 1 0 1.995909 1.478987 5.050265 13 1 0 1.940241 -0.749836 4.009786 14 8 0 -0.586233 1.301019 2.001207 15 1 0 -0.558149 0.532266 -0.446768 16 1 0 1.161651 0.066679 -0.279414 17 1 0 -0.097705 -1.113888 0.081745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514052 0.000000 3 O 2.350351 1.350510 0.000000 4 C 3.744459 2.441592 1.462876 0.000000 5 C 4.400664 3.049423 2.474906 1.527341 0.000000 6 H 4.381594 3.280204 2.672226 2.168193 1.095252 7 H 5.464226 4.083800 3.404611 2.154662 1.096157 8 H 4.312869 2.908800 2.833915 2.176250 1.091654 9 C 4.401550 3.049659 2.474977 1.527338 2.563881 10 H 4.383445 3.280919 2.672521 2.168192 3.504245 11 H 4.313579 2.908909 2.833879 2.176347 2.819707 12 H 5.464938 4.083907 3.404647 2.154592 2.830443 13 H 4.321309 3.250491 1.988321 1.094813 2.145197 14 O 2.418973 1.213013 2.277083 2.802872 3.046894 15 H 1.090538 2.139810 3.279614 4.564027 5.063986 16 H 1.094938 2.152814 2.620074 4.021630 4.980378 17 H 1.095019 2.152321 2.624454 4.024399 4.504626 6 7 8 9 10 6 H 0.000000 7 H 1.772852 0.000000 8 H 1.779613 1.778458 0.000000 9 C 3.504233 2.830679 2.819383 0.000000 10 H 4.321613 3.823999 3.815458 1.095264 0.000000 11 H 3.815608 3.188579 2.635902 1.091644 1.779569 12 H 3.823902 2.656330 3.187883 1.096161 1.772833 13 H 2.484281 2.460354 3.064732 2.145149 2.484036 14 O 3.496980 3.999599 2.497034 3.046946 3.497439 15 H 5.085562 6.136535 4.759501 5.062129 5.082847 16 H 5.037491 5.979394 5.028350 4.506568 4.219299 17 H 4.215938 5.574985 4.541213 4.983935 5.044095 11 12 13 14 15 11 H 0.000000 12 H 1.778503 0.000000 13 H 3.064764 2.460355 0.000000 14 O 2.497030 3.999486 3.824064 0.000000 15 H 4.757246 6.134890 5.267505 2.565999 0.000000 16 H 4.545420 5.576386 4.435103 3.127288 1.789551 17 H 5.029526 5.982676 4.440188 3.123263 1.789178 16 17 16 H 0.000000 17 H 1.763562 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534293 0.000476 -0.374731 2 6 0 1.122947 -0.000661 0.173406 3 8 0 0.230496 0.000381 -0.840206 4 6 0 -1.205521 0.000659 -0.561172 5 6 0 -1.643374 1.282164 0.145087 6 1 0 -1.277341 2.161349 -0.395867 7 1 0 -2.738334 1.328954 0.165936 8 1 0 -1.270911 1.316942 1.170644 9 6 0 -1.644433 -1.281715 0.142841 10 1 0 -1.279519 -2.160262 -0.399928 11 1 0 -1.271679 -1.318958 1.168197 12 1 0 -2.739440 -1.327375 0.163866 13 1 0 -1.616742 0.001680 -1.575820 14 8 0 0.841605 -0.001799 1.353341 15 1 0 3.244420 -0.005730 0.452889 16 1 0 2.693410 -0.877158 -1.009812 17 1 0 2.695851 0.886361 -0.997768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064759 1.7374493 1.7208401 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9361859934 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 0.000001 -0.000012 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021933001 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0094 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 -0.000018066 -0.000011717 0.000004562 2 6 0.000008951 -0.000002464 0.000000386 3 8 0.000000809 0.000000795 -0.000009848 4 6 -0.000005180 0.000002106 0.000010494 5 6 -0.000002102 0.000012496 0.000000872 6 1 -0.000000386 -0.000004766 0.000000823 7 1 0.000005609 -0.000003138 -0.000000373 8 1 0.000001198 -0.000007816 0.000000965 9 6 0.000016556 -0.000001418 -0.000002816 10 1 -0.000000473 -0.000002710 0.000000643 11 1 -0.000004634 -0.000005645 0.000003956 12 1 -0.000001195 0.000001635 -0.000001372 13 1 -0.000001524 -0.000004721 -0.000006366 14 8 -0.000005127 0.000009154 0.000002643 15 1 0.000001182 0.000005920 0.000000784 16 1 0.000000424 0.000007875 -0.000002310 17 1 0.000003957 0.000004414 -0.000003043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018066 RMS 0.000005938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010643 RMS 0.000003479 Search for a local minimum. Step number 30 out of a maximum of 83 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 18 20 19 22 21 23 25 26 27 28 29 30 DE= -2.39D-08 DEPred=-1.36D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 3.98D-03 DXMaxT set to 1.03D-01 ITU= 0 0 0 1 1 0 -1 0 -1 0 -1 1 1 0 0 -1 -1 0 0 0 ITU= 1 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00045 0.00256 0.00307 0.00966 0.02884 Eigenvalues --- 0.04283 0.05191 0.05237 0.05494 0.05615 Eigenvalues --- 0.05652 0.05886 0.06610 0.07180 0.07989 Eigenvalues --- 0.14113 0.15590 0.15930 0.16017 0.16109 Eigenvalues --- 0.16324 0.16465 0.16817 0.17685 0.19855 Eigenvalues --- 0.22531 0.23739 0.27033 0.27794 0.28573 Eigenvalues --- 0.30233 0.31178 0.33742 0.34402 0.34694 Eigenvalues --- 0.34746 0.34809 0.34819 0.34909 0.35074 Eigenvalues --- 0.35220 0.36026 0.37119 0.49267 0.84124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.45236878D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.28785 -2.40004 0.00149 0.12303 -0.01233 Iteration 1 RMS(Cart)= 0.00170651 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86114 0.00000 -0.00003 0.00003 0.00000 2.86114 R2 2.06082 0.00000 -0.00001 0.00000 0.00000 2.06081 R3 2.06913 0.00000 0.00004 0.00002 0.00006 2.06919 R4 2.06929 0.00000 -0.00004 -0.00002 -0.00005 2.06923 R5 2.55209 0.00000 0.00003 -0.00001 0.00002 2.55212 R6 2.29226 0.00001 -0.00002 0.00001 -0.00001 2.29226 R7 2.76443 0.00001 -0.00015 0.00006 -0.00008 2.76435 R8 2.88626 0.00000 0.00005 -0.00001 0.00004 2.88629 R9 2.88625 0.00000 0.00000 0.00002 0.00002 2.88627 R10 2.06890 0.00000 0.00001 0.00000 0.00001 2.06890 R11 2.06973 0.00000 -0.00002 0.00002 0.00000 2.06973 R12 2.07144 0.00000 0.00000 0.00000 0.00000 2.07143 R13 2.06293 0.00000 0.00000 -0.00001 -0.00001 2.06292 R14 2.06975 0.00000 0.00003 -0.00002 0.00000 2.06975 R15 2.06291 0.00000 0.00000 0.00001 0.00001 2.06291 R16 2.07144 0.00000 -0.00001 0.00000 -0.00001 2.07144 A1 1.90948 0.00000 0.00000 0.00001 0.00001 1.90949 A2 1.92287 0.00000 -0.00022 -0.00006 -0.00029 1.92258 A3 1.92210 0.00001 0.00020 0.00008 0.00028 1.92239 A4 1.91877 0.00000 -0.00019 -0.00007 -0.00026 1.91851 A5 1.91806 0.00000 0.00020 0.00006 0.00026 1.91832 A6 1.87235 0.00000 0.00001 -0.00002 -0.00001 1.87234 A7 1.92226 0.00000 -0.00006 0.00003 -0.00002 1.92224 A8 2.17531 0.00000 0.00003 0.00000 0.00003 2.17534 A9 2.18561 0.00000 0.00003 -0.00003 -0.00001 2.18560 A10 2.10079 0.00000 0.00005 -0.00002 0.00003 2.10082 A11 1.94956 0.00001 0.00008 -0.00001 0.00007 1.94963 A12 1.94965 -0.00001 0.00003 -0.00002 0.00001 1.94966 A13 1.76393 0.00000 0.00001 -0.00001 0.00001 1.76394 A14 1.99209 0.00000 -0.00011 0.00005 -0.00006 1.99203 A15 1.89662 0.00000 0.00004 -0.00006 -0.00001 1.89661 A16 1.89656 0.00000 -0.00004 0.00004 0.00000 1.89657 A17 1.92765 0.00000 -0.00006 0.00005 -0.00001 1.92764 A18 1.90813 -0.00001 -0.00003 0.00000 -0.00003 1.90810 A19 1.94264 0.00001 0.00006 -0.00003 0.00003 1.94267 A20 1.88490 0.00000 0.00004 -0.00003 0.00001 1.88492 A21 1.90118 0.00000 -0.00007 0.00003 -0.00004 1.90113 A22 1.89821 0.00000 0.00006 -0.00002 0.00004 1.89824 A23 1.92763 0.00000 0.00005 -0.00002 0.00003 1.92767 A24 1.94279 -0.00001 -0.00002 -0.00002 -0.00004 1.94275 A25 1.90804 0.00001 0.00000 0.00001 0.00001 1.90805 A26 1.90111 0.00001 0.00001 0.00001 0.00002 1.90112 A27 1.88485 0.00000 0.00000 0.00001 0.00001 1.88486 A28 1.89828 0.00000 -0.00004 0.00001 -0.00004 1.89825 D1 -3.13639 0.00000 -0.00300 -0.00093 -0.00393 -3.14032 D2 0.00568 0.00000 -0.00325 -0.00103 -0.00428 0.00139 D3 -1.02510 0.00000 -0.00338 -0.00105 -0.00443 -1.02952 D4 2.11697 0.00000 -0.00363 -0.00115 -0.00478 2.11219 D5 1.03685 0.00000 -0.00338 -0.00106 -0.00444 1.03241 D6 -2.10427 0.00000 -0.00363 -0.00116 -0.00479 -2.10905 D7 -3.14074 0.00000 -0.00044 -0.00018 -0.00063 -3.14137 D8 0.00037 0.00000 -0.00019 -0.00008 -0.00027 0.00010 D9 1.12742 0.00000 -0.00009 0.00014 0.00005 1.12748 D10 -1.12772 0.00000 -0.00003 0.00011 0.00008 -1.12764 D11 3.14146 0.00000 0.00000 0.00007 0.00007 3.14153 D12 0.88506 0.00000 0.00004 0.00008 0.00012 0.88518 D13 2.95673 0.00000 0.00003 0.00008 0.00011 2.95684 D14 -1.22908 0.00000 0.00013 0.00003 0.00016 -1.22892 D15 3.11769 0.00000 0.00005 0.00008 0.00013 3.11782 D16 -1.09383 0.00000 0.00005 0.00008 0.00012 -1.09370 D17 1.00355 0.00000 0.00014 0.00003 0.00017 1.00372 D18 -1.04599 0.00000 -0.00004 0.00012 0.00008 -1.04591 D19 1.02568 0.00000 -0.00005 0.00012 0.00007 1.02575 D20 3.12305 0.00000 0.00005 0.00007 0.00012 3.12318 D21 -0.88558 0.00000 -0.00005 0.00003 -0.00002 -0.88560 D22 1.22856 0.00000 -0.00001 0.00001 0.00000 1.22856 D23 -2.95712 0.00000 -0.00008 0.00002 -0.00006 -2.95718 D24 -3.11816 0.00000 -0.00009 0.00003 -0.00007 -3.11822 D25 -1.00402 0.00000 -0.00006 0.00001 -0.00004 -1.00406 D26 1.09349 0.00000 -0.00013 0.00002 -0.00011 1.09338 D27 1.04549 0.00000 -0.00004 0.00003 -0.00001 1.04548 D28 -3.12356 0.00000 -0.00001 0.00002 0.00001 -3.12354 D29 -1.02605 0.00000 -0.00008 0.00003 -0.00005 -1.02610 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008317 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-2.825024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155817 -0.049890 0.136837 2 6 0 0.128659 0.417875 1.576562 3 8 0 1.012649 -0.290155 2.312204 4 6 0 1.169489 -0.020120 3.741314 5 6 0 -0.103844 -0.343453 4.520357 6 1 0 -0.456098 -1.351402 4.276355 7 1 0 0.110041 -0.310306 5.594932 8 1 0 -0.897424 0.372452 4.298076 9 6 0 1.717077 1.383065 3.994320 10 1 0 2.613483 1.558696 3.389987 11 1 0 0.974691 2.147417 3.756994 12 1 0 1.996325 1.478550 5.050003 13 1 0 1.939603 -0.750469 4.009899 14 8 0 -0.586147 1.301145 2.001157 15 1 0 -0.560615 0.529921 -0.446097 16 1 0 1.160984 0.071022 -0.280264 17 1 0 -0.093303 -1.114730 0.081532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514050 0.000000 3 O 2.350342 1.350523 0.000000 4 C 3.744419 2.441582 1.462831 0.000000 5 C 4.401006 3.049526 2.474942 1.527360 0.000000 6 H 4.382235 3.280421 2.672331 2.168205 1.095253 7 H 5.464495 4.083858 3.404616 2.154655 1.096155 8 H 4.313189 2.908874 2.833922 2.176287 1.091650 9 C 4.401257 3.049626 2.474955 1.527348 2.563851 10 H 4.382997 3.280905 2.672553 2.168227 3.504251 11 H 4.313264 2.908844 2.833834 2.176329 2.819645 12 H 5.464686 4.083871 3.404627 2.154608 2.830359 13 H 4.321263 3.250489 1.988292 1.094816 2.145206 14 O 2.418986 1.213011 2.277089 2.802882 3.046915 15 H 1.090536 2.139813 3.279620 4.564014 5.063308 16 H 1.094967 2.152627 2.621706 4.022620 4.981721 17 H 1.094990 2.152501 2.622775 4.023286 4.505347 6 7 8 9 10 6 H 0.000000 7 H 1.772862 0.000000 8 H 1.779583 1.778477 0.000000 9 C 3.504218 2.830553 2.819436 0.000000 10 H 4.321648 3.823895 3.815530 1.095266 0.000000 11 H 3.815576 3.188422 2.635922 1.091647 1.779586 12 H 3.823812 2.656129 3.187888 1.096158 1.772839 13 H 2.484251 2.460360 3.064755 2.145164 2.484079 14 O 3.497062 3.999584 2.497038 3.047006 3.497544 15 H 5.084472 6.135943 4.758720 5.062908 5.084174 16 H 5.039942 5.980620 5.028827 4.505859 4.218255 17 H 4.217129 5.575485 4.542859 4.982607 5.041803 11 12 13 14 15 11 H 0.000000 12 H 1.778480 0.000000 13 H 3.064761 2.460398 0.000000 14 O 2.497069 3.999511 3.824079 0.000000 15 H 4.758091 6.135548 5.267485 2.566027 0.000000 16 H 4.543740 5.575901 4.436958 3.125788 1.789411 17 H 5.029040 5.981417 4.438183 3.124790 1.789316 16 17 16 H 0.000000 17 H 1.763559 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534295 0.000030 -0.374748 2 6 0 1.122965 -0.000142 0.173428 3 8 0 0.230500 -0.000067 -0.840189 4 6 0 -1.205480 0.000077 -0.561193 5 6 0 -1.643769 1.282017 0.144045 6 1 0 -1.278074 2.160886 -0.397653 7 1 0 -2.738744 1.328401 0.164887 8 1 0 -1.271252 1.317821 1.169545 9 6 0 -1.644093 -1.281834 0.143871 10 1 0 -1.278983 -2.160762 -0.398152 11 1 0 -1.271334 -1.318101 1.169263 12 1 0 -2.739087 -1.327728 0.164973 13 1 0 -1.616689 0.000170 -1.575851 14 8 0 0.841623 -0.000197 1.353361 15 1 0 3.244454 -0.001339 0.452863 16 1 0 2.694309 -0.880847 -1.005148 17 1 0 2.694908 0.882710 -1.002509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064885 1.7374277 1.7208321 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9357833200 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000546 0.000000 -0.000066 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021933038 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0094 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 -0.000008243 -0.000001938 0.000001245 2 6 0.000012348 -0.000009578 0.000006364 3 8 -0.000006574 0.000000520 -0.000027501 4 6 -0.000003332 0.000010187 0.000033961 5 6 0.000003770 0.000003888 -0.000010235 6 1 0.000000842 -0.000005850 0.000002505 7 1 0.000002857 -0.000003214 -0.000000131 8 1 0.000002396 -0.000002529 0.000002031 9 6 0.000011821 -0.000000191 -0.000004981 10 1 -0.000002383 -0.000003718 0.000000742 11 1 -0.000002018 -0.000005397 0.000002370 12 1 0.000001113 -0.000000332 -0.000000425 13 1 -0.000002833 -0.000002716 -0.000005199 14 8 -0.000006306 0.000008573 0.000001554 15 1 -0.000001834 0.000004720 0.000000992 16 1 -0.000001182 0.000003900 -0.000001617 17 1 -0.000000442 0.000003672 -0.000001675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033961 RMS 0.000007773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022101 RMS 0.000003781 Search for a local minimum. Step number 31 out of a maximum of 83 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 18 20 19 22 21 23 25 26 27 28 29 30 31 DE= -3.71D-08 DEPred=-2.83D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.09D-02 DXMaxT set to 1.03D-01 ITU= 0 0 0 0 1 1 0 -1 0 -1 0 -1 1 1 0 0 -1 -1 0 0 ITU= 0 1 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00038 0.00247 0.00296 0.00963 0.02784 Eigenvalues --- 0.04302 0.05185 0.05242 0.05505 0.05578 Eigenvalues --- 0.05690 0.05749 0.06534 0.07180 0.08073 Eigenvalues --- 0.14059 0.15182 0.15915 0.16022 0.16137 Eigenvalues --- 0.16249 0.16438 0.16850 0.17280 0.19887 Eigenvalues --- 0.22583 0.23832 0.27120 0.28073 0.28744 Eigenvalues --- 0.30266 0.31370 0.34031 0.34466 0.34674 Eigenvalues --- 0.34746 0.34808 0.34820 0.34893 0.35088 Eigenvalues --- 0.35132 0.36231 0.37615 0.48999 0.83390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.86110851D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64486 -1.68833 0.95117 0.12792 -0.03563 Iteration 1 RMS(Cart)= 0.00048120 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86114 0.00000 0.00001 -0.00001 0.00000 2.86114 R2 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R3 2.06919 0.00000 0.00002 0.00000 0.00002 2.06921 R4 2.06923 0.00000 -0.00002 0.00000 -0.00002 2.06921 R5 2.55212 -0.00001 -0.00001 -0.00001 -0.00002 2.55209 R6 2.29226 0.00001 0.00001 0.00000 0.00001 2.29227 R7 2.76435 0.00002 0.00003 0.00005 0.00008 2.76443 R8 2.88629 -0.00001 -0.00001 -0.00002 -0.00002 2.88627 R9 2.88627 0.00000 0.00000 -0.00002 -0.00001 2.88626 R10 2.06890 0.00000 0.00000 0.00000 -0.00001 2.06890 R11 2.06973 0.00000 0.00002 -0.00001 0.00001 2.06974 R12 2.07143 0.00000 0.00000 0.00000 0.00000 2.07144 R13 2.06292 0.00000 -0.00001 0.00001 -0.00001 2.06291 R14 2.06975 0.00000 -0.00001 0.00000 -0.00001 2.06974 R15 2.06291 0.00000 0.00000 -0.00001 0.00000 2.06291 R16 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A1 1.90949 0.00000 -0.00001 0.00000 -0.00001 1.90948 A2 1.92258 0.00000 -0.00007 -0.00001 -0.00008 1.92250 A3 1.92239 0.00000 0.00009 0.00001 0.00009 1.92248 A4 1.91851 0.00000 -0.00007 -0.00001 -0.00008 1.91843 A5 1.91832 0.00000 0.00006 0.00001 0.00008 1.91840 A6 1.87234 0.00000 -0.00001 0.00001 0.00000 1.87234 A7 1.92224 0.00000 0.00001 0.00000 0.00001 1.92225 A8 2.17534 0.00000 0.00000 -0.00003 -0.00002 2.17532 A9 2.18560 0.00000 -0.00001 0.00002 0.00002 2.18562 A10 2.10082 0.00000 0.00000 -0.00001 -0.00001 2.10081 A11 1.94963 0.00000 0.00001 -0.00002 -0.00001 1.94962 A12 1.94966 -0.00001 -0.00002 -0.00001 -0.00003 1.94963 A13 1.76394 0.00000 -0.00002 -0.00002 -0.00003 1.76390 A14 1.99203 0.00001 0.00002 0.00003 0.00004 1.99207 A15 1.89661 0.00000 -0.00003 0.00002 0.00000 1.89660 A16 1.89657 0.00000 0.00004 0.00000 0.00003 1.89660 A17 1.92764 0.00000 0.00002 -0.00001 0.00001 1.92765 A18 1.90810 0.00000 -0.00002 -0.00001 -0.00002 1.90808 A19 1.94267 0.00000 0.00001 0.00001 0.00002 1.94269 A20 1.88492 0.00000 -0.00002 -0.00001 -0.00003 1.88489 A21 1.90113 0.00000 -0.00001 0.00002 0.00001 1.90114 A22 1.89824 0.00000 0.00001 0.00000 0.00000 1.89825 A23 1.92767 0.00000 0.00000 -0.00001 -0.00001 1.92766 A24 1.94275 -0.00001 -0.00004 -0.00001 -0.00006 1.94269 A25 1.90805 0.00000 0.00001 0.00002 0.00003 1.90808 A26 1.90112 0.00000 0.00003 0.00000 0.00003 1.90116 A27 1.88486 0.00000 0.00002 0.00000 0.00002 1.88488 A28 1.89825 0.00000 -0.00001 0.00001 -0.00001 1.89824 D1 -3.14032 0.00000 -0.00094 -0.00016 -0.00110 -3.14143 D2 0.00139 0.00000 -0.00104 -0.00017 -0.00121 0.00018 D3 -1.02952 0.00000 -0.00108 -0.00018 -0.00126 -1.03078 D4 2.11219 0.00000 -0.00117 -0.00020 -0.00136 2.11083 D5 1.03241 0.00000 -0.00108 -0.00018 -0.00125 1.03116 D6 -2.10905 0.00000 -0.00117 -0.00019 -0.00136 -2.11041 D7 -3.14137 0.00000 -0.00021 0.00002 -0.00019 -3.14156 D8 0.00010 0.00000 -0.00012 0.00003 -0.00009 0.00001 D9 1.12748 0.00000 0.00008 0.00000 0.00008 1.12756 D10 -1.12764 0.00000 0.00007 -0.00001 0.00006 -1.12758 D11 3.14153 0.00000 0.00005 0.00001 0.00005 3.14159 D12 0.88518 0.00000 0.00031 -0.00004 0.00027 0.88545 D13 2.95684 0.00000 0.00029 -0.00007 0.00023 2.95707 D14 -1.22892 0.00000 0.00030 -0.00007 0.00023 -1.22869 D15 3.11782 0.00000 0.00030 -0.00005 0.00025 3.11807 D16 -1.09370 0.00000 0.00028 -0.00007 0.00021 -1.09349 D17 1.00372 0.00000 0.00029 -0.00007 0.00022 1.00394 D18 -1.04591 0.00000 0.00034 -0.00002 0.00032 -1.04560 D19 1.02575 0.00000 0.00032 -0.00005 0.00027 1.02603 D20 3.12318 0.00000 0.00033 -0.00005 0.00028 3.12345 D21 -0.88560 0.00000 0.00011 -0.00002 0.00009 -0.88550 D22 1.22856 0.00000 0.00012 -0.00004 0.00008 1.22865 D23 -2.95718 0.00000 0.00008 -0.00003 0.00006 -2.95712 D24 -3.11822 0.00000 0.00011 -0.00001 0.00010 -3.11813 D25 -1.00406 0.00000 0.00011 -0.00002 0.00009 -1.00397 D26 1.09338 0.00000 0.00008 -0.00001 0.00006 1.09344 D27 1.04548 0.00000 0.00010 -0.00005 0.00005 1.04554 D28 -3.12354 0.00000 0.00011 -0.00006 0.00004 -3.12350 D29 -1.02610 0.00000 0.00007 -0.00005 0.00002 -1.02608 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-3.461574D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155860 -0.049822 0.136824 2 6 0 0.128632 0.417840 1.576579 3 8 0 1.012478 -0.290320 2.312244 4 6 0 1.169386 -0.020213 3.741378 5 6 0 -0.103967 -0.343345 4.520447 6 1 0 -0.456205 -1.351370 4.276716 7 1 0 0.109903 -0.309930 5.595017 8 1 0 -0.897547 0.372495 4.297973 9 6 0 1.717181 1.382910 3.994240 10 1 0 2.613535 1.558376 3.389794 11 1 0 0.974830 2.147298 3.756929 12 1 0 1.996536 1.478462 5.049887 13 1 0 1.939394 -0.750669 4.009959 14 8 0 -0.586058 1.301233 2.001134 15 1 0 -0.561275 0.529347 -0.445885 16 1 0 1.160803 0.072244 -0.280508 17 1 0 -0.092104 -1.114918 0.081439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514050 0.000000 3 O 2.350338 1.350510 0.000000 4 C 3.744452 2.441600 1.462874 0.000000 5 C 4.401115 3.049567 2.474958 1.527347 0.000000 6 H 4.382620 3.280682 2.672453 2.168205 1.095259 7 H 5.464581 4.083852 3.404648 2.154628 1.096157 8 H 4.313141 2.908794 2.833838 2.176288 1.091646 9 C 4.401148 3.049578 2.474957 1.527342 2.563870 10 H 4.382726 3.280749 2.672485 2.168207 3.504246 11 H 4.313144 2.908780 2.833816 2.176281 2.819586 12 H 5.464608 4.083852 3.404651 2.154623 2.830441 13 H 4.321268 3.250478 1.988298 1.094813 2.145188 14 O 2.418977 1.213018 2.277093 2.802900 3.046963 15 H 1.090536 2.139806 3.279609 4.564030 5.063119 16 H 1.094978 2.152577 2.622178 4.022957 4.982120 17 H 1.094981 2.152561 2.622319 4.023045 4.505580 6 7 8 9 10 6 H 0.000000 7 H 1.772849 0.000000 8 H 1.779591 1.778478 0.000000 9 C 3.504239 2.830467 2.819574 0.000000 10 H 4.321639 3.823840 3.815600 1.095260 0.000000 11 H 3.815589 3.188203 2.635992 1.091645 1.779599 12 H 3.823831 2.656105 3.188143 1.096158 1.772847 13 H 2.484129 2.460426 3.064749 2.145178 2.484102 14 O 3.497347 3.999526 2.497008 3.046974 3.497413 15 H 5.084397 6.135745 4.758347 5.063066 5.084364 16 H 5.040802 5.980990 5.028861 4.505648 4.217835 17 H 4.217680 5.575693 4.543159 4.982235 5.041051 11 12 13 14 15 11 H 0.000000 12 H 1.778473 0.000000 13 H 3.064739 2.460435 0.000000 14 O 2.497001 3.999512 3.824080 0.000000 15 H 4.758259 6.135693 5.267479 2.565994 0.000000 16 H 4.543273 5.575752 4.437510 3.125353 1.789371 17 H 5.028879 5.981096 4.437672 3.125221 1.789357 16 17 16 H 0.000000 17 H 1.763557 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534295 0.000003 -0.374746 2 6 0 1.122960 -0.000019 0.173414 3 8 0 0.230506 -0.000013 -0.840195 4 6 0 -1.205513 0.000006 -0.561177 5 6 0 -1.643907 1.281948 0.143966 6 1 0 -1.278534 2.160825 -0.397947 7 1 0 -2.738889 1.328098 0.165012 8 1 0 -1.271196 1.317990 1.169382 9 6 0 -1.643949 -1.281922 0.143951 10 1 0 -1.278658 -2.160814 -0.397996 11 1 0 -1.271205 -1.318002 1.169354 12 1 0 -2.738934 -1.328008 0.165044 13 1 0 -1.616696 0.000013 -1.575841 14 8 0 0.841633 -0.000021 1.353358 15 1 0 3.244437 -0.000173 0.452882 16 1 0 2.694585 -0.881659 -1.003995 17 1 0 2.694662 0.881899 -1.003654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064735 1.7374244 1.7208233 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9353072570 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000002 -0.000027 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.021933043 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0094 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 -0.000003581 0.000001932 -0.000001559 2 6 0.000002804 -0.000002374 0.000002985 3 8 -0.000003271 0.000001572 -0.000008264 4 6 -0.000000505 0.000002089 0.000013481 5 6 0.000002945 -0.000002425 -0.000004773 6 1 0.000001176 -0.000001701 0.000000339 7 1 0.000001726 -0.000002228 0.000000139 8 1 0.000001883 -0.000000207 0.000001698 9 6 0.000002110 -0.000001510 -0.000002553 10 1 0.000000331 -0.000001156 -0.000000249 11 1 0.000001029 -0.000000690 0.000001265 12 1 0.000002099 -0.000002327 -0.000000365 13 1 -0.000000080 -0.000002034 -0.000002999 14 8 -0.000001616 0.000002565 0.000001809 15 1 -0.000002475 0.000003288 0.000000863 16 1 -0.000002408 0.000002562 -0.000000947 17 1 -0.000002168 0.000002646 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013481 RMS 0.000003011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007409 RMS 0.000001272 Search for a local minimum. Step number 32 out of a maximum of 83 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 18 20 19 22 21 23 25 26 27 28 29 30 31 32 DE= -5.19D-09 DEPred=-3.46D-09 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.21D-03 DXMaxT set to 1.03D-01 ITU= 0 0 0 0 0 1 1 0 -1 0 -1 0 -1 1 1 0 0 -1 -1 0 ITU= 0 0 1 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00039 0.00227 0.00305 0.00964 0.02836 Eigenvalues --- 0.04120 0.05175 0.05236 0.05346 0.05548 Eigenvalues --- 0.05639 0.05797 0.06523 0.07181 0.08066 Eigenvalues --- 0.13948 0.15202 0.15807 0.16026 0.16079 Eigenvalues --- 0.16171 0.16440 0.16860 0.17109 0.19955 Eigenvalues --- 0.20944 0.23247 0.27004 0.27392 0.28496 Eigenvalues --- 0.29928 0.31358 0.32128 0.34340 0.34654 Eigenvalues --- 0.34738 0.34793 0.34809 0.34876 0.35096 Eigenvalues --- 0.35132 0.35497 0.36441 0.48932 0.82616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.43197087D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.36979 -0.41358 -0.05619 0.14887 -0.04888 Iteration 1 RMS(Cart)= 0.00008213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86114 0.00000 0.00000 0.00001 0.00001 2.86115 R2 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R3 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R4 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R5 2.55209 0.00000 -0.00001 0.00000 -0.00001 2.55208 R6 2.29227 0.00000 0.00000 0.00000 0.00001 2.29228 R7 2.76443 0.00001 0.00004 0.00000 0.00004 2.76447 R8 2.88627 0.00000 -0.00001 -0.00001 -0.00002 2.88625 R9 2.88626 0.00000 0.00000 0.00000 -0.00001 2.88625 R10 2.06890 0.00000 0.00000 0.00000 0.00000 2.06889 R11 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R12 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 R13 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R14 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R15 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R16 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A1 1.90948 0.00000 0.00000 0.00000 0.00000 1.90947 A2 1.92250 0.00000 -0.00001 0.00000 -0.00001 1.92249 A3 1.92248 0.00000 0.00002 0.00000 0.00002 1.92250 A4 1.91843 0.00000 -0.00001 0.00000 -0.00001 1.91841 A5 1.91840 0.00000 0.00001 0.00000 0.00001 1.91842 A6 1.87234 0.00000 0.00000 0.00000 0.00000 1.87234 A7 1.92225 0.00000 0.00001 0.00000 0.00001 1.92226 A8 2.17532 0.00000 -0.00001 0.00000 -0.00001 2.17530 A9 2.18562 0.00000 0.00000 0.00000 0.00000 2.18562 A10 2.10081 0.00000 -0.00001 0.00001 0.00000 2.10081 A11 1.94962 0.00000 -0.00001 0.00000 -0.00001 1.94961 A12 1.94963 0.00000 -0.00001 -0.00001 -0.00002 1.94961 A13 1.76390 0.00000 -0.00001 -0.00001 -0.00002 1.76389 A14 1.99207 0.00000 0.00002 0.00001 0.00003 1.99210 A15 1.89660 0.00000 0.00000 0.00001 0.00000 1.89661 A16 1.89660 0.00000 0.00001 0.00001 0.00001 1.89661 A17 1.92765 0.00000 0.00001 0.00000 0.00000 1.92765 A18 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A19 1.94269 0.00000 0.00000 0.00000 0.00000 1.94269 A20 1.88489 0.00000 -0.00001 0.00000 -0.00001 1.88488 A21 1.90114 0.00000 0.00001 0.00000 0.00001 1.90116 A22 1.89825 0.00000 0.00000 0.00000 -0.00001 1.89824 A23 1.92766 0.00000 -0.00001 0.00000 0.00000 1.92765 A24 1.94269 0.00000 -0.00001 0.00001 0.00000 1.94269 A25 1.90808 0.00000 0.00001 -0.00001 0.00000 1.90808 A26 1.90116 0.00000 0.00001 0.00000 0.00000 1.90116 A27 1.88488 0.00000 0.00000 0.00000 0.00000 1.88488 A28 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 D1 -3.14143 0.00000 -0.00017 -0.00002 -0.00018 3.14157 D2 0.00018 0.00000 -0.00018 -0.00002 -0.00020 -0.00002 D3 -1.03078 0.00000 -0.00019 -0.00002 -0.00021 -1.03099 D4 2.11083 0.00000 -0.00021 -0.00002 -0.00023 2.11060 D5 1.03116 0.00000 -0.00019 -0.00002 -0.00021 1.03095 D6 -2.11041 0.00000 -0.00021 -0.00002 -0.00023 -2.11064 D7 -3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14159 D8 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D9 1.12756 0.00000 0.00003 -0.00001 0.00002 1.12758 D10 -1.12758 0.00000 0.00002 -0.00001 0.00001 -1.12757 D11 3.14159 0.00000 0.00002 -0.00001 0.00001 3.14159 D12 0.88545 0.00000 0.00004 0.00000 0.00004 0.88549 D13 2.95707 0.00000 0.00003 0.00000 0.00004 2.95711 D14 -1.22869 0.00000 0.00003 0.00000 0.00003 -1.22866 D15 3.11807 0.00000 0.00004 -0.00001 0.00003 3.11810 D16 -1.09349 0.00000 0.00003 0.00000 0.00002 -1.09347 D17 1.00394 0.00000 0.00002 -0.00001 0.00001 1.00395 D18 -1.04560 0.00000 0.00006 0.00001 0.00007 -1.04553 D19 1.02603 0.00000 0.00005 0.00001 0.00006 1.02609 D20 3.12345 0.00000 0.00004 0.00001 0.00005 3.12351 D21 -0.88550 0.00000 0.00002 -0.00001 0.00002 -0.88549 D22 1.22865 0.00000 0.00002 0.00000 0.00002 1.22866 D23 -2.95712 0.00000 0.00001 0.00000 0.00002 -2.95711 D24 -3.11813 0.00000 0.00003 0.00000 0.00003 -3.11810 D25 -1.00397 0.00000 0.00002 0.00001 0.00003 -1.00395 D26 1.09344 0.00000 0.00002 0.00001 0.00003 1.09347 D27 1.04554 0.00000 0.00001 -0.00002 -0.00001 1.04553 D28 -3.12350 0.00000 0.00000 -0.00001 -0.00001 -3.12350 D29 -1.02608 0.00000 0.00000 -0.00001 -0.00001 -1.02609 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-3.939092D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,16) 1.095 -DE/DX = 0.0 ! ! R4 R(1,17) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3505 -DE/DX = 0.0 ! ! R6 R(2,14) 1.213 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4629 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5273 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5273 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0948 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0916 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.405 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.1514 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.1499 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.9178 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.9164 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.2771 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1369 -DE/DX = 0.0 ! ! A8 A(1,2,14) 124.6364 -DE/DX = 0.0 ! ! A9 A(3,2,14) 125.2267 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3675 -DE/DX = 0.0 ! ! A11 A(3,4,5) 111.705 -DE/DX = 0.0 ! ! A12 A(3,4,9) 111.7053 -DE/DX = 0.0 ! ! A13 A(3,4,13) 101.0642 -DE/DX = 0.0 ! ! A14 A(5,4,9) 114.1374 -DE/DX = 0.0 ! ! A15 A(5,4,13) 108.6674 -DE/DX = 0.0 ! ! A16 A(9,4,13) 108.6669 -DE/DX = 0.0 ! ! A17 A(4,5,6) 110.4461 -DE/DX = 0.0 ! ! A18 A(4,5,7) 109.3248 -DE/DX = 0.0 ! ! A19 A(4,5,8) 111.308 -DE/DX = 0.0 ! ! A20 A(6,5,7) 107.9962 -DE/DX = 0.0 ! ! A21 A(6,5,8) 108.9276 -DE/DX = 0.0 ! ! A22 A(7,5,8) 108.7615 -DE/DX = 0.0 ! ! A23 A(4,9,10) 110.4465 -DE/DX = 0.0 ! ! A24 A(4,9,11) 111.3079 -DE/DX = 0.0 ! ! A25 A(4,9,12) 109.3248 -DE/DX = 0.0 ! ! A26 A(10,9,11) 108.9282 -DE/DX = 0.0 ! ! A27 A(10,9,12) 107.9958 -DE/DX = 0.0 ! ! A28 A(11,9,12) 108.761 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0095 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0106 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.0594 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.9417 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.0811 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.9178 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0017 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 64.6044 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -64.6055 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) 179.9996 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 50.7323 -DE/DX = 0.0 ! ! D13 D(3,4,5,7) 169.4275 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) -70.3987 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 178.6523 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) -62.6525 -DE/DX = 0.0 ! ! D17 D(9,4,5,8) 57.5213 -DE/DX = 0.0 ! ! D18 D(13,4,5,6) -59.9082 -DE/DX = 0.0 ! ! D19 D(13,4,5,7) 58.787 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 178.9608 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) -50.7357 -DE/DX = 0.0 ! ! D22 D(3,4,9,11) 70.3963 -DE/DX = 0.0 ! ! D23 D(3,4,9,12) -169.4307 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) -178.6555 -DE/DX = 0.0 ! ! D25 D(5,4,9,11) -57.5235 -DE/DX = 0.0 ! ! D26 D(5,4,9,12) 62.6495 -DE/DX = 0.0 ! ! D27 D(13,4,9,10) 59.9048 -DE/DX = 0.0 ! ! D28 D(13,4,9,11) -178.9632 -DE/DX = 0.0 ! ! D29 D(13,4,9,12) -58.7903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155860 -0.049822 0.136824 2 6 0 0.128632 0.417840 1.576579 3 8 0 1.012478 -0.290320 2.312244 4 6 0 1.169386 -0.020213 3.741378 5 6 0 -0.103967 -0.343345 4.520447 6 1 0 -0.456205 -1.351370 4.276716 7 1 0 0.109903 -0.309930 5.595017 8 1 0 -0.897547 0.372495 4.297973 9 6 0 1.717181 1.382910 3.994240 10 1 0 2.613535 1.558376 3.389794 11 1 0 0.974830 2.147298 3.756929 12 1 0 1.996536 1.478462 5.049887 13 1 0 1.939394 -0.750669 4.009959 14 8 0 -0.586058 1.301233 2.001134 15 1 0 -0.561275 0.529347 -0.445885 16 1 0 1.160803 0.072244 -0.280508 17 1 0 -0.092104 -1.114918 0.081439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514050 0.000000 3 O 2.350338 1.350510 0.000000 4 C 3.744452 2.441600 1.462874 0.000000 5 C 4.401115 3.049567 2.474958 1.527347 0.000000 6 H 4.382620 3.280682 2.672453 2.168205 1.095259 7 H 5.464581 4.083852 3.404648 2.154628 1.096157 8 H 4.313141 2.908794 2.833838 2.176288 1.091646 9 C 4.401148 3.049578 2.474957 1.527342 2.563870 10 H 4.382726 3.280749 2.672485 2.168207 3.504246 11 H 4.313144 2.908780 2.833816 2.176281 2.819586 12 H 5.464608 4.083852 3.404651 2.154623 2.830441 13 H 4.321268 3.250478 1.988298 1.094813 2.145188 14 O 2.418977 1.213018 2.277093 2.802900 3.046963 15 H 1.090536 2.139806 3.279609 4.564030 5.063119 16 H 1.094978 2.152577 2.622178 4.022957 4.982120 17 H 1.094981 2.152561 2.622319 4.023045 4.505580 6 7 8 9 10 6 H 0.000000 7 H 1.772849 0.000000 8 H 1.779591 1.778478 0.000000 9 C 3.504239 2.830467 2.819574 0.000000 10 H 4.321639 3.823840 3.815600 1.095260 0.000000 11 H 3.815589 3.188203 2.635992 1.091645 1.779599 12 H 3.823831 2.656105 3.188143 1.096158 1.772847 13 H 2.484129 2.460426 3.064749 2.145178 2.484102 14 O 3.497347 3.999526 2.497008 3.046974 3.497413 15 H 5.084397 6.135745 4.758347 5.063066 5.084364 16 H 5.040802 5.980990 5.028861 4.505648 4.217835 17 H 4.217680 5.575693 4.543159 4.982235 5.041051 11 12 13 14 15 11 H 0.000000 12 H 1.778473 0.000000 13 H 3.064739 2.460435 0.000000 14 O 2.497001 3.999512 3.824080 0.000000 15 H 4.758259 6.135693 5.267479 2.565994 0.000000 16 H 4.543273 5.575752 4.437510 3.125353 1.789371 17 H 5.028879 5.981096 4.437672 3.125221 1.789357 16 17 16 H 0.000000 17 H 1.763557 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534295 0.000003 -0.374746 2 6 0 1.122960 -0.000019 0.173414 3 8 0 0.230506 -0.000013 -0.840195 4 6 0 -1.205513 0.000006 -0.561177 5 6 0 -1.643907 1.281948 0.143966 6 1 0 -1.278534 2.160825 -0.397947 7 1 0 -2.738889 1.328098 0.165012 8 1 0 -1.271196 1.317990 1.169382 9 6 0 -1.643949 -1.281922 0.143951 10 1 0 -1.278658 -2.160814 -0.397996 11 1 0 -1.271205 -1.318002 1.169354 12 1 0 -2.738934 -1.328008 0.165044 13 1 0 -1.616696 0.000013 -1.575841 14 8 0 0.841633 -0.000021 1.353358 15 1 0 3.244437 -0.000173 0.452882 16 1 0 2.694585 -0.881659 -1.003995 17 1 0 2.694662 0.881899 -1.003654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064735 1.7374244 1.7208233 ********************************************************************** 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18149 -19.12861 -10.31233 -10.24950 -10.19178 Alpha occ. eigenvalues -- -10.17704 -10.17703 -1.08932 -1.00651 -0.79553 Alpha occ. eigenvalues -- -0.73705 -0.69238 -0.63505 -0.52614 -0.48898 Alpha occ. eigenvalues -- -0.47249 -0.46753 -0.43558 -0.42163 -0.41677 Alpha occ. eigenvalues -- -0.40041 -0.39351 -0.37137 -0.35709 -0.34971 Alpha occ. eigenvalues -- -0.33101 -0.29285 -0.26037 Alpha virt. eigenvalues -- 0.01627 0.09365 0.11432 0.12165 0.14964 Alpha virt. eigenvalues -- 0.15628 0.15837 0.17181 0.17432 0.18886 Alpha virt. eigenvalues -- 0.18975 0.19699 0.21564 0.24411 0.26893 Alpha virt. eigenvalues -- 0.29859 0.37356 0.48758 0.51051 0.51185 Alpha virt. eigenvalues -- 0.52981 0.53927 0.56358 0.58313 0.60416 Alpha virt. eigenvalues -- 0.62930 0.67190 0.67863 0.72369 0.72536 Alpha virt. eigenvalues -- 0.76320 0.80391 0.81401 0.85583 0.85949 Alpha virt. eigenvalues -- 0.87595 0.88584 0.89750 0.90421 0.90616 Alpha virt. eigenvalues -- 0.93756 0.95865 0.97024 0.97195 1.03262 Alpha virt. eigenvalues -- 1.03326 1.10295 1.14490 1.15782 1.23173 Alpha virt. eigenvalues -- 1.32799 1.37650 1.43545 1.45675 1.46731 Alpha virt. eigenvalues -- 1.50423 1.56409 1.65372 1.74190 1.75171 Alpha virt. eigenvalues -- 1.77119 1.80073 1.80267 1.81258 1.84609 Alpha virt. eigenvalues -- 1.91034 1.91951 1.99949 2.00068 2.04231 Alpha virt. eigenvalues -- 2.07240 2.12224 2.16447 2.18918 2.22572 Alpha virt. eigenvalues -- 2.24214 2.25114 2.25988 2.41044 2.43090 Alpha virt. eigenvalues -- 2.43814 2.49045 2.52480 2.61167 2.66168 Alpha virt. eigenvalues -- 2.76889 2.78385 2.96236 3.01689 3.13017 Alpha virt. eigenvalues -- 4.00635 4.07944 4.18966 4.21595 4.28130 Alpha virt. eigenvalues -- 4.44307 4.55644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255630 0.363814 -0.103308 0.006285 -0.000364 -0.000040 2 C 0.363814 4.305663 0.246540 -0.016094 -0.005164 0.000357 3 O -0.103308 0.246540 8.310846 0.203587 -0.039910 0.000904 4 C 0.006285 -0.016094 0.203587 4.688007 0.368382 -0.028970 5 C -0.000364 -0.005164 -0.039910 0.368382 5.161935 0.366565 6 H -0.000040 0.000357 0.000904 -0.028970 0.366565 0.564802 7 H 0.000009 0.000248 0.002714 -0.026268 0.357011 -0.027431 8 H 0.000165 0.002287 -0.003624 -0.027455 0.372352 -0.028241 9 C -0.000364 -0.005165 -0.039909 0.368382 -0.052706 0.005277 10 H -0.000040 0.000357 0.000904 -0.028969 0.005277 -0.000184 11 H 0.000165 0.002287 -0.003624 -0.027455 -0.006903 -0.000002 12 H 0.000009 0.000248 0.002714 -0.026269 -0.001531 -0.000072 13 H -0.000342 0.004392 -0.041715 0.396332 -0.051893 -0.004020 14 O -0.071811 0.558884 -0.076101 0.006321 -0.006108 -0.000037 15 H 0.357877 -0.024446 0.003574 -0.000177 0.000016 0.000001 16 H 0.356032 -0.020523 0.002888 -0.000119 0.000013 -0.000001 17 H 0.356036 -0.020523 0.002886 -0.000119 0.000003 0.000017 7 8 9 10 11 12 1 C 0.000009 0.000165 -0.000364 -0.000040 0.000165 0.000009 2 C 0.000248 0.002287 -0.005165 0.000357 0.002287 0.000248 3 O 0.002714 -0.003624 -0.039909 0.000904 -0.003624 0.002714 4 C -0.026268 -0.027455 0.368382 -0.028969 -0.027455 -0.026269 5 C 0.357011 0.372352 -0.052706 0.005277 -0.006903 -0.001531 6 H -0.027431 -0.028241 0.005277 -0.000184 -0.000002 -0.000072 7 H 0.575524 -0.025289 -0.001530 -0.000072 0.000181 0.001840 8 H -0.025289 0.511078 -0.006904 -0.000002 0.004084 0.000181 9 C -0.001530 -0.006904 5.161935 0.366565 0.372352 0.357011 10 H -0.000072 -0.000002 0.366565 0.564802 -0.028240 -0.027431 11 H 0.000181 0.004084 0.372352 -0.028240 0.511077 -0.025289 12 H 0.001840 0.000181 0.357011 -0.027431 -0.025289 0.575526 13 H -0.002088 0.004820 -0.051894 -0.004020 0.004820 -0.002088 14 O 0.000213 0.009969 -0.006109 -0.000037 0.009970 0.000213 15 H 0.000000 0.000001 0.000016 0.000001 0.000001 0.000000 16 H 0.000000 -0.000002 0.000003 0.000017 -0.000024 -0.000001 17 H -0.000001 -0.000024 0.000013 -0.000001 -0.000002 0.000000 13 14 15 16 17 1 C -0.000342 -0.071811 0.357877 0.356032 0.356036 2 C 0.004392 0.558884 -0.024446 -0.020523 -0.020523 3 O -0.041715 -0.076101 0.003574 0.002888 0.002886 4 C 0.396332 0.006321 -0.000177 -0.000119 -0.000119 5 C -0.051893 -0.006108 0.000016 0.000013 0.000003 6 H -0.004020 -0.000037 0.000001 -0.000001 0.000017 7 H -0.002088 0.000213 0.000000 0.000000 -0.000001 8 H 0.004820 0.009969 0.000001 -0.000002 -0.000024 9 C -0.051894 -0.006109 0.000016 0.000003 0.000013 10 H -0.004020 -0.000037 0.000001 0.000017 -0.000001 11 H 0.004820 0.009970 0.000001 -0.000024 -0.000002 12 H -0.002088 0.000213 0.000000 -0.000001 0.000000 13 H 0.605233 0.000075 0.000003 -0.000004 -0.000004 14 O 0.000075 8.041973 0.004087 0.001120 0.001119 15 H 0.000003 0.004087 0.524186 -0.022482 -0.022481 16 H -0.000004 0.001120 -0.022482 0.529003 -0.024875 17 H -0.000004 0.001119 -0.022481 -0.024875 0.528998 Mulliken charges: 1 1 C -0.519753 2 C 0.606839 3 O -0.469364 4 C 0.144600 5 C -0.466974 6 H 0.151076 7 H 0.144941 8 H 0.186604 9 C -0.466973 10 H 0.151076 11 H 0.186604 12 H 0.144941 13 H 0.142393 14 O -0.473742 15 H 0.179822 16 H 0.178954 17 H 0.178957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017980 2 C 0.606839 3 O -0.469364 4 C 0.286993 5 C 0.015647 9 C 0.015648 14 O -0.473742 Electronic spatial extent (au): = 848.7286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4367 Y= 0.0001 Z= -1.7061 Tot= 1.7611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2732 YY= -41.8347 ZZ= -47.0793 XY= 0.0001 XZ= -1.4666 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7892 YY= 0.2277 ZZ= -5.0169 XY= 0.0001 XZ= -1.4666 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5598 YYY= 0.0002 ZZZ= -3.0589 XYY= 2.8962 XXY= 0.0002 XXZ= -3.0290 XZZ= -2.4162 YZZ= -0.0003 YYZ= -0.7209 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.5289 YYYY= -220.0375 ZZZZ= -177.8493 XXXY= -0.0002 XXXZ= 4.0778 YYYX= 0.0015 YYYZ= -0.0002 ZZZX= -0.6419 ZZZY= 0.0007 XXYY= -157.0692 XXZZ= -148.9665 YYZZ= -63.9471 XXYZ= -0.0007 YYXZ= -0.5006 ZZXY= -0.0006 N-N= 3.239353072570D+02 E-N=-1.457071949175D+03 KE= 3.438046082342D+02 B after Tr= -0.099859 -0.373253 0.059203 Rot= 0.995693 -0.006855 -0.018961 -0.090491 Ang= -10.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,9,B10,4,A9,5,D8,0 H,9,B11,4,A10,5,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51404975 B2=1.3505103 B3=1.46287404 B4=1.52734744 B5=1.09525865 B6=1.09615661 B7=1.09164595 B8=1.52734155 B9=1.09525989 B10=1.09164542 B11=1.09615771 B12=1.09481271 B13=1.21301772 B14=1.09053623 B15=1.09497763 B16=1.09498072 A1=110.13693731 A2=120.36746647 A3=111.70503044 A4=110.44607836 A5=109.32481136 A6=111.30803143 A7=114.13735419 A8=110.44654926 A9=111.30786329 A10=109.32477551 A11=108.66738 A12=124.63639836 A13=109.40502142 A14=110.15137073 A15=110.14990854 D1=-179.99828271 D2=64.6044445 D3=50.7322958 D4=169.42754626 D5=-70.39871687 D6=178.65226589 D7=-178.6554788 D8=-57.52349603 D9=62.64949376 D10=-59.90822855 D11=-179.99892783 D12=-179.99049032 D13=-59.05941742 D14=59.08112661 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Isopropyl acetate \\0,1\C,0.1890489382,0.0097267858,0.1218314213\C,0.1618210114,0.477389 2279,1.5615873516\O,1.0456669812,-0.2307714648,2.2972522297\C,1.202574 8328,0.0393362096,3.7263856154\C,-0.0707780123,-0.2837960983,4.5054544 455\H,-0.4230163262,-1.2918214038,4.2617237315\H,0.1430919481,-0.25038 1505,5.5800252507\H,-0.8643584999,0.4320435116,4.2829807551\C,1.750369 6847,1.4424591214,3.9792474334\H,2.6467240696,1.6179251704,3.374801648 1\H,1.0080191392,2.2068470634,3.7419365245\H,2.0297246958,1.5380106362 ,5.0348952968\H,1.9725826591,-0.6911204291,3.9949669277\O,-0.552869704 ,1.3607817296,1.9861422569\H,-0.5280864213,0.5888958828,-0.4608771687\ H,1.1939919614,0.1317927585,-0.2954998971\H,-0.0589149105,-1.055369107 4,0.0664469145\\Version=EM64L-G09RevD.01\State=1-A\HF=-347.021933\RMSD =6.650e-09\RMSF=3.011e-06\Dipole=0.4855108,-0.4877035,0.0804781\Quadru pole=-1.6934665,-1.8757644,3.5692309,2.1016157,0.4475536,0.5644496\PG= C01 [X(C5H10O2)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 15 minutes 54.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 19:03:59 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-13362/324304/Gau-24192.chk" ----------------- Isopropyl acetate ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1558602818,-0.0498219841,0.1368235288 C,0,0.128632355,0.417840458,1.5765794592 O,0,1.0124783248,-0.2903202347,2.3122443373 C,0,1.1693861765,-0.0202125604,3.741377723 C,0,-0.1039666686,-0.3433448682,4.5204465531 H,0,-0.4562049826,-1.3513701738,4.276715839 H,0,0.1099032917,-0.3099302749,5.5950173583 H,0,-0.8975471562,0.3724947417,4.2979728627 C,0,1.7171810283,1.3829103515,3.994239541 H,0,2.6135354132,1.5583764005,3.3897937556 H,0,0.9748304828,2.1472982935,3.7569286321 H,0,1.9965360395,1.4784618663,5.0498874044 H,0,1.9393940027,-0.750669199,4.0099590353 O,0,-0.5860583604,1.3012329597,2.0011343645 H,0,-0.5612750777,0.5293471129,-0.4458850611 H,0,1.160803305,0.0722439886,-0.2805077895 H,0,-0.0921035669,-1.1149178773,0.0814390221 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3505 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.213 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4629 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5273 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5273 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0948 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0953 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0916 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0962 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.405 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.1514 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.1499 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.9178 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.9164 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.2771 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1369 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 124.6364 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 125.2267 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.3675 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 111.705 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 111.7053 calculate D2E/DX2 analytically ! ! A13 A(3,4,13) 101.0642 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 114.1374 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 108.6674 calculate D2E/DX2 analytically ! ! A16 A(9,4,13) 108.6669 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 110.4461 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 109.3248 calculate D2E/DX2 analytically ! ! A19 A(4,5,8) 111.308 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 107.9962 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 108.9276 calculate D2E/DX2 analytically ! ! A22 A(7,5,8) 108.7615 calculate D2E/DX2 analytically ! ! A23 A(4,9,10) 110.4465 calculate D2E/DX2 analytically ! ! A24 A(4,9,11) 111.3079 calculate D2E/DX2 analytically ! ! A25 A(4,9,12) 109.3248 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 108.9282 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 107.9958 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 108.761 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -179.9905 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0106 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.0594 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.9417 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.0811 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.9178 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9983 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,4) 0.0006 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 64.6044 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -64.6055 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,13) 179.9996 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 50.7323 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,7) 169.4275 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) -70.3987 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,6) 178.6523 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,7) -62.6525 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,8) 57.5213 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,6) -59.9082 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,7) 58.787 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 178.9608 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,10) -50.7357 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,11) 70.3963 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,12) -169.4307 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,10) -178.6555 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,11) -57.5235 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,12) 62.6495 calculate D2E/DX2 analytically ! ! D27 D(13,4,9,10) 59.9048 calculate D2E/DX2 analytically ! ! D28 D(13,4,9,11) -178.9632 calculate D2E/DX2 analytically ! ! D29 D(13,4,9,12) -58.7903 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 0.155860 -0.049822 0.136824 2 6 0 0.128632 0.417840 1.576579 3 8 0 1.012478 -0.290320 2.312244 4 6 0 1.169386 -0.020213 3.741378 5 6 0 -0.103967 -0.343345 4.520447 6 1 0 -0.456205 -1.351370 4.276716 7 1 0 0.109903 -0.309930 5.595017 8 1 0 -0.897547 0.372495 4.297973 9 6 0 1.717181 1.382910 3.994240 10 1 0 2.613535 1.558376 3.389794 11 1 0 0.974830 2.147298 3.756929 12 1 0 1.996536 1.478462 5.049887 13 1 0 1.939394 -0.750669 4.009959 14 8 0 -0.586058 1.301233 2.001134 15 1 0 -0.561275 0.529347 -0.445885 16 1 0 1.160803 0.072244 -0.280508 17 1 0 -0.092104 -1.114918 0.081439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514050 0.000000 3 O 2.350338 1.350510 0.000000 4 C 3.744452 2.441600 1.462874 0.000000 5 C 4.401115 3.049567 2.474958 1.527347 0.000000 6 H 4.382620 3.280682 2.672453 2.168205 1.095259 7 H 5.464581 4.083852 3.404648 2.154628 1.096157 8 H 4.313141 2.908794 2.833838 2.176288 1.091646 9 C 4.401148 3.049578 2.474957 1.527342 2.563870 10 H 4.382726 3.280749 2.672485 2.168207 3.504246 11 H 4.313144 2.908780 2.833816 2.176281 2.819586 12 H 5.464608 4.083852 3.404651 2.154623 2.830441 13 H 4.321268 3.250478 1.988298 1.094813 2.145188 14 O 2.418977 1.213018 2.277093 2.802900 3.046963 15 H 1.090536 2.139806 3.279609 4.564030 5.063119 16 H 1.094978 2.152577 2.622178 4.022957 4.982120 17 H 1.094981 2.152561 2.622319 4.023045 4.505580 6 7 8 9 10 6 H 0.000000 7 H 1.772849 0.000000 8 H 1.779591 1.778478 0.000000 9 C 3.504239 2.830467 2.819574 0.000000 10 H 4.321639 3.823840 3.815600 1.095260 0.000000 11 H 3.815589 3.188203 2.635992 1.091645 1.779599 12 H 3.823831 2.656105 3.188143 1.096158 1.772847 13 H 2.484129 2.460426 3.064749 2.145178 2.484102 14 O 3.497347 3.999526 2.497008 3.046974 3.497413 15 H 5.084397 6.135745 4.758347 5.063066 5.084364 16 H 5.040802 5.980990 5.028861 4.505648 4.217835 17 H 4.217680 5.575693 4.543159 4.982235 5.041051 11 12 13 14 15 11 H 0.000000 12 H 1.778473 0.000000 13 H 3.064739 2.460435 0.000000 14 O 2.497001 3.999512 3.824080 0.000000 15 H 4.758259 6.135693 5.267479 2.565994 0.000000 16 H 4.543273 5.575752 4.437510 3.125353 1.789371 17 H 5.028879 5.981096 4.437672 3.125221 1.789357 16 17 16 H 0.000000 17 H 1.763557 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 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 2.534295 0.000003 -0.374746 2 6 0 1.122960 -0.000019 0.173414 3 8 0 0.230506 -0.000013 -0.840195 4 6 0 -1.205513 0.000006 -0.561177 5 6 0 -1.643907 1.281948 0.143966 6 1 0 -1.278534 2.160825 -0.397947 7 1 0 -2.738889 1.328098 0.165012 8 1 0 -1.271196 1.317990 1.169382 9 6 0 -1.643949 -1.281922 0.143951 10 1 0 -1.278658 -2.160814 -0.397996 11 1 0 -1.271205 -1.318002 1.169354 12 1 0 -2.738934 -1.328008 0.165044 13 1 0 -1.616696 0.000013 -1.575841 14 8 0 0.841633 -0.000021 1.353358 15 1 0 3.244437 -0.000173 0.452882 16 1 0 2.694585 -0.881659 -1.003995 17 1 0 2.694662 0.881899 -1.003654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064735 1.7374244 1.7208233 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9353072570 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.65D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324304/Gau-24192.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=32079007. 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) = -347.021933043 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 125 NOA= 28 NOB= 28 NVA= 97 NVB= 97 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=32017032. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.03D-15 1.85D-09 XBig12= 4.30D+01 3.16D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.03D-15 1.85D-09 XBig12= 1.29D+01 1.15D+00. 51 vectors produced by pass 2 Test12= 5.03D-15 1.85D-09 XBig12= 7.93D-02 3.66D-02. 51 vectors produced by pass 3 Test12= 5.03D-15 1.85D-09 XBig12= 1.51D-04 1.63D-03. 51 vectors produced by pass 4 Test12= 5.03D-15 1.85D-09 XBig12= 1.83D-07 5.74D-05. 19 vectors produced by pass 5 Test12= 5.03D-15 1.85D-09 XBig12= 1.12D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 5.03D-15 1.85D-09 XBig12= 8.07D-14 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 277 with 54 vectors. Isotropic polarizability for W= 0.000000 58.13 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18149 -19.12861 -10.31233 -10.24950 -10.19178 Alpha occ. eigenvalues -- -10.17704 -10.17703 -1.08932 -1.00651 -0.79553 Alpha occ. eigenvalues -- -0.73705 -0.69238 -0.63505 -0.52614 -0.48898 Alpha occ. eigenvalues -- -0.47249 -0.46753 -0.43558 -0.42163 -0.41677 Alpha occ. eigenvalues -- -0.40041 -0.39351 -0.37137 -0.35709 -0.34971 Alpha occ. eigenvalues -- -0.33101 -0.29285 -0.26037 Alpha virt. eigenvalues -- 0.01627 0.09365 0.11432 0.12165 0.14964 Alpha virt. eigenvalues -- 0.15628 0.15837 0.17181 0.17432 0.18886 Alpha virt. eigenvalues -- 0.18975 0.19699 0.21564 0.24411 0.26893 Alpha virt. eigenvalues -- 0.29859 0.37356 0.48758 0.51051 0.51185 Alpha virt. eigenvalues -- 0.52981 0.53927 0.56358 0.58313 0.60416 Alpha virt. eigenvalues -- 0.62930 0.67190 0.67863 0.72369 0.72536 Alpha virt. eigenvalues -- 0.76320 0.80391 0.81401 0.85583 0.85949 Alpha virt. eigenvalues -- 0.87595 0.88584 0.89750 0.90421 0.90616 Alpha virt. eigenvalues -- 0.93756 0.95865 0.97024 0.97195 1.03262 Alpha virt. eigenvalues -- 1.03326 1.10295 1.14490 1.15782 1.23173 Alpha virt. eigenvalues -- 1.32799 1.37650 1.43545 1.45675 1.46731 Alpha virt. eigenvalues -- 1.50423 1.56409 1.65372 1.74190 1.75171 Alpha virt. eigenvalues -- 1.77119 1.80073 1.80267 1.81258 1.84609 Alpha virt. eigenvalues -- 1.91034 1.91951 1.99949 2.00068 2.04231 Alpha virt. eigenvalues -- 2.07240 2.12224 2.16447 2.18918 2.22572 Alpha virt. eigenvalues -- 2.24214 2.25114 2.25988 2.41044 2.43090 Alpha virt. eigenvalues -- 2.43814 2.49045 2.52480 2.61167 2.66168 Alpha virt. eigenvalues -- 2.76889 2.78385 2.96236 3.01689 3.13017 Alpha virt. eigenvalues -- 4.00635 4.07944 4.18966 4.21595 4.28130 Alpha virt. eigenvalues -- 4.44307 4.55644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255630 0.363814 -0.103308 0.006285 -0.000364 -0.000040 2 C 0.363814 4.305663 0.246540 -0.016094 -0.005164 0.000357 3 O -0.103308 0.246540 8.310846 0.203587 -0.039910 0.000904 4 C 0.006285 -0.016094 0.203587 4.688006 0.368382 -0.028970 5 C -0.000364 -0.005164 -0.039910 0.368382 5.161935 0.366565 6 H -0.000040 0.000357 0.000904 -0.028970 0.366565 0.564802 7 H 0.000009 0.000248 0.002714 -0.026268 0.357011 -0.027431 8 H 0.000165 0.002287 -0.003624 -0.027455 0.372352 -0.028241 9 C -0.000364 -0.005165 -0.039909 0.368382 -0.052706 0.005277 10 H -0.000040 0.000357 0.000904 -0.028969 0.005277 -0.000184 11 H 0.000165 0.002287 -0.003624 -0.027455 -0.006903 -0.000002 12 H 0.000009 0.000248 0.002714 -0.026269 -0.001531 -0.000072 13 H -0.000342 0.004392 -0.041715 0.396332 -0.051893 -0.004020 14 O -0.071811 0.558884 -0.076101 0.006321 -0.006108 -0.000037 15 H 0.357877 -0.024446 0.003574 -0.000177 0.000016 0.000001 16 H 0.356032 -0.020523 0.002888 -0.000119 0.000013 -0.000001 17 H 0.356036 -0.020523 0.002886 -0.000119 0.000003 0.000017 7 8 9 10 11 12 1 C 0.000009 0.000165 -0.000364 -0.000040 0.000165 0.000009 2 C 0.000248 0.002287 -0.005165 0.000357 0.002287 0.000248 3 O 0.002714 -0.003624 -0.039909 0.000904 -0.003624 0.002714 4 C -0.026268 -0.027455 0.368382 -0.028969 -0.027455 -0.026269 5 C 0.357011 0.372352 -0.052706 0.005277 -0.006903 -0.001531 6 H -0.027431 -0.028241 0.005277 -0.000184 -0.000002 -0.000072 7 H 0.575524 -0.025289 -0.001530 -0.000072 0.000181 0.001840 8 H -0.025289 0.511078 -0.006904 -0.000002 0.004084 0.000181 9 C -0.001530 -0.006904 5.161936 0.366565 0.372352 0.357011 10 H -0.000072 -0.000002 0.366565 0.564801 -0.028240 -0.027431 11 H 0.000181 0.004084 0.372352 -0.028240 0.511077 -0.025289 12 H 0.001840 0.000181 0.357011 -0.027431 -0.025289 0.575526 13 H -0.002088 0.004820 -0.051894 -0.004020 0.004820 -0.002088 14 O 0.000213 0.009969 -0.006109 -0.000037 0.009970 0.000213 15 H 0.000000 0.000001 0.000016 0.000001 0.000001 0.000000 16 H 0.000000 -0.000002 0.000003 0.000017 -0.000024 -0.000001 17 H -0.000001 -0.000024 0.000013 -0.000001 -0.000002 0.000000 13 14 15 16 17 1 C -0.000342 -0.071811 0.357877 0.356032 0.356036 2 C 0.004392 0.558884 -0.024446 -0.020523 -0.020523 3 O -0.041715 -0.076101 0.003574 0.002888 0.002886 4 C 0.396332 0.006321 -0.000177 -0.000119 -0.000119 5 C -0.051893 -0.006108 0.000016 0.000013 0.000003 6 H -0.004020 -0.000037 0.000001 -0.000001 0.000017 7 H -0.002088 0.000213 0.000000 0.000000 -0.000001 8 H 0.004820 0.009969 0.000001 -0.000002 -0.000024 9 C -0.051894 -0.006109 0.000016 0.000003 0.000013 10 H -0.004020 -0.000037 0.000001 0.000017 -0.000001 11 H 0.004820 0.009970 0.000001 -0.000024 -0.000002 12 H -0.002088 0.000213 0.000000 -0.000001 0.000000 13 H 0.605233 0.000075 0.000003 -0.000004 -0.000004 14 O 0.000075 8.041973 0.004087 0.001120 0.001119 15 H 0.000003 0.004087 0.524186 -0.022482 -0.022481 16 H -0.000004 0.001120 -0.022482 0.529003 -0.024875 17 H -0.000004 0.001119 -0.022481 -0.024875 0.528998 Mulliken charges: 1 1 C -0.519753 2 C 0.606839 3 O -0.469364 4 C 0.144600 5 C -0.466974 6 H 0.151076 7 H 0.144941 8 H 0.186604 9 C -0.466974 10 H 0.151076 11 H 0.186605 12 H 0.144941 13 H 0.142393 14 O -0.473743 15 H 0.179822 16 H 0.178954 17 H 0.178957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017980 2 C 0.606839 3 O -0.469364 4 C 0.286993 5 C 0.015647 9 C 0.015648 14 O -0.473743 APT charges: 1 1 C -0.067168 2 C 1.115846 3 O -0.900729 4 C 0.610942 5 C -0.021574 6 H -0.016871 7 H -0.012809 8 H 0.032567 9 C -0.021575 10 H -0.016871 11 H 0.032568 12 H -0.012809 13 H -0.073528 14 O -0.693973 15 H 0.009504 16 H 0.018242 17 H 0.018239 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021184 2 C 1.115846 3 O -0.900729 4 C 0.537414 5 C -0.018687 9 C -0.018688 14 O -0.693973 Electronic spatial extent (au): = 848.7286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4367 Y= 0.0001 Z= -1.7061 Tot= 1.7611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2731 YY= -41.8346 ZZ= -47.0793 XY= 0.0001 XZ= -1.4666 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7892 YY= 0.2277 ZZ= -5.0169 XY= 0.0001 XZ= -1.4666 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5598 YYY= 0.0002 ZZZ= -3.0589 XYY= 2.8962 XXY= 0.0002 XXZ= -3.0290 XZZ= -2.4162 YZZ= -0.0003 YYZ= -0.7209 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.5289 YYYY= -220.0374 ZZZZ= -177.8493 XXXY= -0.0002 XXXZ= 4.0778 YYYX= 0.0015 YYYZ= -0.0002 ZZZX= -0.6419 ZZZY= 0.0007 XXYY= -157.0691 XXZZ= -148.9665 YYZZ= -63.9471 XXYZ= -0.0007 YYXZ= -0.5006 ZZXY= -0.0006 N-N= 3.239353072570D+02 E-N=-1.457071955035D+03 KE= 3.438046107276D+02 Exact polarizability: 68.653 0.000 51.163 -0.037 0.000 54.587 Approx polarizability: 81.550 0.000 66.372 0.479 0.000 89.662 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 --- -13.4916 -6.6583 -0.0010 -0.0006 -0.0006 9.0884 Low frequencies --- 63.5054 98.4750 121.3207 Diagonal vibrational polarizability: 14.5436501 23.9491784 5.3916184 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 -- 63.3385 98.4560 121.2816 Red. masses -- 1.3195 2.2216 2.6137 Frc consts -- 0.0031 0.0127 0.0227 IR Inten -- 2.4505 1.6599 0.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 2 6 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 3 8 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.20 0.00 4 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 5 6 -0.03 -0.02 0.06 0.02 0.05 -0.09 -0.16 0.01 -0.08 6 1 -0.04 0.01 0.11 -0.04 0.01 -0.20 -0.39 0.03 -0.21 7 1 -0.03 -0.04 0.04 0.02 0.03 0.00 -0.16 -0.19 0.05 8 1 -0.05 -0.07 0.06 0.10 0.15 -0.12 -0.04 0.18 -0.13 9 6 0.03 -0.02 -0.06 -0.02 0.05 0.09 0.16 0.01 0.08 10 1 0.04 0.01 -0.11 0.04 0.01 0.20 0.39 0.03 0.21 11 1 0.05 -0.07 -0.06 -0.10 0.15 0.12 0.04 0.18 0.13 12 1 0.03 -0.04 -0.04 -0.02 0.03 0.00 0.16 -0.19 -0.05 13 1 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 14 8 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 -0.08 0.00 15 1 0.00 0.36 0.00 0.00 0.61 0.00 0.00 -0.39 0.00 16 1 0.07 -0.42 0.46 0.22 -0.07 0.35 -0.15 -0.07 -0.14 17 1 -0.07 -0.42 -0.46 -0.22 -0.07 -0.35 0.15 -0.07 0.14 4 5 6 A A A Frequencies -- 211.2779 228.4581 243.1303 Red. masses -- 4.1895 1.1302 1.0598 Frc consts -- 0.1102 0.0348 0.0369 IR Inten -- 7.8461 0.0804 0.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.09 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 -0.02 3 8 -0.01 0.00 -0.17 0.00 -0.04 0.00 0.00 0.00 -0.02 4 6 0.02 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.17 0.01 0.11 0.04 -0.01 0.04 0.00 -0.01 0.03 6 1 0.10 0.00 0.04 -0.28 0.01 -0.15 0.34 -0.01 0.26 7 1 0.17 0.04 0.30 0.04 -0.18 0.42 0.01 0.18 -0.33 8 1 0.35 0.01 0.04 0.39 0.12 -0.09 -0.32 -0.20 0.16 9 6 0.17 -0.01 0.11 -0.04 -0.01 -0.04 0.00 0.01 0.03 10 1 0.10 0.00 0.04 0.28 0.01 0.15 0.34 0.01 0.26 11 1 0.35 -0.01 0.04 -0.39 0.12 0.09 -0.32 0.20 0.16 12 1 0.17 -0.04 0.30 -0.04 -0.18 -0.42 0.01 -0.18 -0.33 13 1 -0.15 0.00 0.10 0.00 0.03 0.00 0.00 0.00 0.01 14 8 -0.26 0.00 -0.15 0.00 0.04 0.00 -0.02 0.00 -0.03 15 1 -0.17 0.00 0.29 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.13 0.00 0.18 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 0.13 0.00 0.18 0.00 0.00 0.00 0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 311.5370 408.0063 413.4936 Red. masses -- 2.4875 2.4836 3.2981 Frc consts -- 0.1422 0.2436 0.3322 IR Inten -- 1.3937 1.9736 4.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.09 0.10 0.00 0.10 0.00 -0.02 0.00 2 6 0.07 0.00 -0.08 0.02 0.00 -0.08 0.00 0.15 0.00 3 8 0.04 0.00 -0.07 -0.09 0.00 0.00 0.00 0.25 0.00 4 6 0.01 0.00 -0.02 -0.11 0.00 0.14 0.00 -0.15 0.00 5 6 -0.14 -0.10 0.07 -0.03 0.14 -0.03 0.16 -0.11 -0.05 6 1 -0.32 0.04 0.16 0.11 -0.02 -0.21 0.34 -0.22 -0.12 7 1 -0.15 -0.32 0.08 -0.03 0.30 -0.11 0.18 0.15 0.04 8 1 -0.15 -0.14 0.07 -0.08 0.33 -0.02 0.26 -0.14 -0.09 9 6 -0.14 0.10 0.07 -0.03 -0.14 -0.03 -0.16 -0.11 0.05 10 1 -0.32 -0.04 0.16 0.11 0.02 -0.21 -0.34 -0.22 0.12 11 1 -0.15 0.14 0.07 -0.08 -0.33 -0.02 -0.26 -0.14 0.09 12 1 -0.15 0.32 0.08 -0.03 -0.30 -0.11 -0.18 0.15 -0.04 13 1 0.03 0.00 -0.02 -0.14 0.00 0.15 0.00 -0.21 0.00 14 8 0.04 0.00 -0.09 0.10 0.00 -0.07 0.00 -0.01 0.00 15 1 -0.01 0.00 0.23 -0.11 0.00 0.28 0.00 -0.16 0.00 16 1 0.28 0.00 0.13 0.27 -0.01 0.15 -0.18 -0.07 0.02 17 1 0.28 0.00 0.13 0.27 0.01 0.15 0.18 -0.07 -0.02 10 11 12 A A A Frequencies -- 478.1835 607.1881 667.0769 Red. masses -- 2.8912 2.8157 3.1261 Frc consts -- 0.3895 0.6116 0.8196 IR Inten -- 5.8005 8.3254 2.8003 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.11 0.00 0.03 0.00 0.27 0.00 -0.10 2 6 0.07 0.00 0.02 0.00 0.33 0.00 0.09 0.00 0.05 3 8 0.11 0.00 0.02 0.00 -0.15 0.00 -0.01 0.00 0.11 4 6 0.15 0.00 0.20 0.00 0.01 0.00 -0.20 0.00 -0.10 5 6 -0.05 0.07 0.01 -0.01 0.02 0.01 -0.02 0.02 0.00 6 1 -0.16 0.02 -0.15 -0.06 0.05 0.02 0.12 -0.01 0.06 7 1 -0.07 -0.14 -0.18 -0.02 -0.05 -0.02 -0.01 0.29 0.23 8 1 -0.22 0.38 0.06 -0.06 0.03 0.02 0.20 -0.22 -0.07 9 6 -0.05 -0.07 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.00 10 1 -0.16 -0.02 -0.15 0.06 0.05 -0.02 0.12 0.01 0.06 11 1 -0.22 -0.38 0.06 0.06 0.03 -0.02 0.20 0.22 -0.07 12 1 -0.07 0.14 -0.18 0.02 -0.05 0.02 -0.01 -0.29 0.23 13 1 0.13 0.00 0.20 0.00 0.05 0.00 -0.02 0.00 -0.16 14 8 -0.20 0.00 -0.05 0.00 -0.12 0.00 -0.16 0.00 0.00 15 1 0.23 0.00 -0.26 0.00 -0.33 0.00 0.39 0.00 -0.21 16 1 -0.08 0.00 -0.15 -0.54 -0.19 0.16 0.19 0.00 -0.12 17 1 -0.08 0.00 -0.15 0.54 -0.19 -0.16 0.19 0.00 -0.12 13 14 15 A A A Frequencies -- 785.9641 894.1525 945.3922 Red. masses -- 4.5658 2.8845 1.2033 Frc consts -- 1.6618 1.3588 0.6336 IR Inten -- 10.7849 6.0759 1.4737 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.09 0.03 0.00 -0.09 0.00 0.00 0.00 3 8 -0.21 0.00 0.28 0.04 0.00 0.20 0.00 0.00 0.00 4 6 0.09 0.00 0.11 0.10 0.00 -0.12 0.00 0.05 0.00 5 6 0.09 -0.19 -0.07 -0.03 0.14 0.02 0.02 0.01 -0.08 6 1 0.06 -0.25 -0.19 -0.09 0.33 0.28 -0.09 0.30 0.31 7 1 0.09 -0.28 -0.20 -0.03 0.09 0.17 0.02 -0.17 0.10 8 1 0.01 -0.03 -0.05 0.05 -0.14 0.00 0.06 -0.45 -0.08 9 6 0.09 0.19 -0.07 -0.03 -0.14 0.02 -0.02 0.01 0.08 10 1 0.06 0.25 -0.19 -0.09 -0.33 0.28 0.09 0.30 -0.31 11 1 0.01 0.03 -0.05 0.05 0.14 0.00 -0.06 -0.45 0.08 12 1 0.09 0.28 -0.20 -0.03 -0.08 0.17 -0.02 -0.17 -0.10 13 1 0.11 0.00 0.10 0.39 0.00 -0.23 0.00 -0.31 0.00 14 8 -0.05 0.00 -0.11 -0.01 0.00 -0.13 0.00 0.00 0.00 15 1 -0.23 0.00 0.18 -0.32 0.00 0.17 0.00 0.00 0.00 16 1 0.27 -0.02 0.04 0.01 -0.02 0.06 0.01 0.00 0.00 17 1 0.27 0.02 0.04 0.01 0.02 0.06 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 955.2029 955.7601 1048.1163 Red. masses -- 2.9080 1.4118 1.7590 Frc consts -- 1.5633 0.7598 1.1385 IR Inten -- 8.0026 0.2962 53.3866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.11 0.00 0.00 0.00 -0.05 0.00 -0.16 2 6 0.13 0.00 -0.05 0.00 0.00 0.00 -0.06 0.00 0.01 3 8 0.17 0.00 0.06 0.00 -0.02 0.00 0.13 0.00 -0.01 4 6 -0.15 0.00 0.10 0.00 -0.09 0.00 -0.04 0.00 0.03 5 6 -0.05 -0.10 -0.01 -0.11 0.05 0.02 -0.02 -0.02 0.01 6 1 0.19 -0.31 -0.19 0.17 -0.05 0.05 0.06 -0.11 -0.08 7 1 -0.03 0.25 0.09 -0.08 0.47 0.30 -0.02 0.11 0.03 8 1 0.15 -0.06 -0.09 0.20 -0.13 -0.08 0.04 0.02 -0.02 9 6 -0.05 0.10 -0.01 0.11 0.05 -0.02 -0.02 0.02 0.01 10 1 0.20 0.31 -0.19 -0.17 -0.05 -0.05 0.06 0.11 -0.08 11 1 0.15 0.06 -0.09 -0.19 -0.13 0.08 0.04 -0.02 -0.02 12 1 -0.03 -0.25 0.09 0.08 0.47 -0.30 -0.02 -0.11 0.03 13 1 0.09 0.00 0.01 0.00 -0.36 0.00 0.07 0.00 -0.01 14 8 0.01 0.00 -0.13 0.00 0.00 0.00 -0.02 0.00 0.07 15 1 0.05 0.00 -0.06 0.00 0.00 0.00 -0.60 0.00 0.32 16 1 -0.37 0.02 0.02 -0.01 0.00 0.00 0.44 -0.08 0.08 17 1 -0.37 -0.02 0.02 0.01 0.00 0.00 0.44 0.08 0.08 19 20 21 A A A Frequencies -- 1074.4589 1169.8679 1179.8853 Red. masses -- 1.7591 2.1556 2.0473 Frc consts -- 1.1965 1.7381 1.6793 IR Inten -- 7.2237 9.8186 108.9435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 2 6 0.00 -0.20 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 3 8 0.00 0.03 0.00 0.00 -0.03 0.00 -0.09 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.26 0.00 0.23 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 -0.11 -0.07 -0.11 -0.03 0.01 6 1 0.00 0.00 0.00 0.20 -0.24 -0.12 0.25 -0.21 -0.06 7 1 0.00 -0.01 0.00 -0.03 0.18 0.06 -0.07 0.42 0.22 8 1 0.00 0.00 0.00 0.24 -0.23 -0.17 0.21 0.03 -0.10 9 6 0.00 0.00 0.00 0.06 -0.11 0.07 -0.11 0.03 0.01 10 1 0.00 0.00 0.00 -0.20 -0.24 0.12 0.25 0.21 -0.06 11 1 0.00 0.00 0.00 -0.24 -0.23 0.17 0.21 -0.03 -0.10 12 1 0.00 -0.01 0.00 0.03 0.18 -0.06 -0.07 -0.42 0.22 13 1 0.00 0.00 0.00 0.00 0.56 0.00 0.33 0.00 -0.04 14 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 1 0.00 -0.34 0.00 0.00 0.00 0.00 0.06 0.00 -0.03 16 1 -0.55 -0.16 0.29 0.00 0.00 0.00 0.01 0.01 -0.01 17 1 0.55 -0.16 -0.29 0.00 0.00 0.00 0.01 -0.01 -0.01 22 23 24 A A A Frequencies -- 1216.6273 1275.5983 1391.1726 Red. masses -- 1.9595 3.3166 1.3058 Frc consts -- 1.7089 3.1796 1.4889 IR Inten -- 3.5928 353.2197 3.5690 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.08 0.00 -0.07 0.00 0.00 0.00 2 6 -0.03 0.00 -0.01 0.39 0.00 0.13 0.00 0.00 0.00 3 8 0.01 0.00 -0.04 -0.13 0.00 -0.06 0.00 -0.01 0.00 4 6 0.00 0.00 0.22 0.04 0.00 -0.02 0.00 0.14 0.00 5 6 -0.01 0.02 -0.13 0.00 0.00 -0.03 0.00 0.00 0.06 6 1 0.04 0.22 0.25 0.00 0.06 0.07 0.05 -0.18 -0.19 7 1 -0.01 -0.09 0.22 0.00 0.02 0.05 0.00 -0.11 -0.22 8 1 0.10 -0.48 -0.14 -0.01 -0.02 -0.02 0.10 -0.01 0.02 9 6 -0.01 -0.02 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.06 10 1 0.04 -0.22 0.25 0.00 -0.06 0.07 -0.05 -0.18 0.19 11 1 0.10 0.48 -0.14 -0.01 0.02 -0.02 -0.10 -0.01 -0.02 12 1 -0.01 0.09 0.22 0.00 -0.02 0.05 0.00 -0.11 0.22 13 1 0.06 0.00 0.21 -0.52 0.00 0.19 0.00 -0.83 0.00 14 8 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 -0.01 -0.51 0.00 0.30 0.00 0.00 0.00 16 1 0.02 0.01 -0.01 -0.05 -0.15 0.18 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 -0.05 0.15 0.18 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1416.0951 1426.2617 1430.0322 Red. masses -- 1.2226 1.3382 1.4036 Frc consts -- 1.4446 1.6039 1.6911 IR Inten -- 13.1043 18.3939 48.1759 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.04 0.00 0.00 0.00 -0.10 0.00 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.02 3 8 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.06 0.00 -0.05 4 6 -0.04 0.00 0.03 0.00 0.08 0.00 -0.06 0.00 0.03 5 6 0.01 0.02 0.01 0.03 -0.10 -0.03 0.02 0.02 0.02 6 1 0.00 -0.04 -0.08 -0.21 0.17 0.22 0.01 -0.06 -0.11 7 1 0.01 -0.09 -0.04 0.05 0.38 0.11 0.01 -0.14 -0.03 8 1 -0.01 -0.05 0.03 -0.16 0.37 0.03 -0.04 -0.07 0.04 9 6 0.01 -0.02 0.01 -0.03 -0.10 0.03 0.02 -0.02 0.02 10 1 0.00 0.04 -0.08 0.21 0.17 -0.22 0.01 0.06 -0.11 11 1 -0.01 0.05 0.03 0.16 0.37 -0.03 -0.04 0.07 0.04 12 1 0.01 0.09 -0.04 -0.05 0.38 -0.11 0.01 0.14 -0.03 13 1 0.53 0.00 -0.20 0.00 -0.29 0.00 0.69 0.00 -0.27 14 8 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 -0.30 0.00 0.30 0.00 -0.01 0.00 0.19 0.00 -0.22 16 1 -0.42 -0.18 0.10 0.01 0.00 0.00 0.33 0.11 -0.03 17 1 -0.42 0.18 0.10 -0.01 0.00 0.00 0.33 -0.11 -0.03 28 29 30 A A A Frequencies -- 1440.9788 1500.8469 1505.7888 Red. masses -- 1.2447 1.0529 1.0470 Frc consts -- 1.5228 1.3974 1.3987 IR Inten -- 19.3830 13.8212 7.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.05 0.00 -0.06 0.00 2 6 0.00 0.00 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 3 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.21 0.20 0.22 -0.01 0.00 0.00 0.01 0.00 0.01 7 1 0.06 0.33 0.22 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.26 0.31 0.06 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.04 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.21 -0.20 0.22 -0.01 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.26 -0.31 0.06 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.06 -0.33 0.22 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.24 0.00 -0.08 0.02 0.00 -0.01 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.29 0.00 0.30 0.00 0.73 0.00 16 1 0.00 -0.01 0.01 -0.04 0.38 -0.52 -0.42 0.06 -0.24 17 1 0.00 0.01 0.01 -0.04 -0.38 -0.52 0.42 0.06 0.24 31 32 33 A A A Frequencies -- 1509.3401 1521.5257 1529.2277 Red. masses -- 1.0470 1.0497 1.0492 Frc consts -- 1.4053 1.4318 1.4456 IR Inten -- 0.0601 14.0716 0.0218 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 -0.01 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 -0.01 0.00 -0.03 0.00 0.02 0.00 5 6 0.01 0.00 0.03 -0.01 0.02 -0.03 0.04 0.02 -0.01 6 1 -0.40 0.09 -0.10 0.37 -0.12 0.02 -0.17 -0.11 -0.33 7 1 0.01 0.29 -0.38 -0.01 -0.29 0.40 0.03 0.13 0.26 8 1 0.20 -0.21 -0.04 -0.27 0.14 0.07 -0.39 -0.28 0.16 9 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.03 -0.04 0.02 0.01 10 1 0.40 0.09 0.10 0.37 0.12 0.02 0.17 -0.11 0.33 11 1 -0.20 -0.21 0.04 -0.27 -0.14 0.07 0.39 -0.28 -0.16 12 1 -0.01 0.29 0.38 -0.01 0.29 0.40 -0.03 0.13 -0.26 13 1 0.00 0.13 0.00 -0.04 0.00 -0.02 0.00 -0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 16 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 17 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1548.2351 1821.5416 3059.0457 Red. masses -- 1.0544 10.3776 1.0382 Frc consts -- 1.4891 20.2873 5.7240 IR Inten -- 7.1098 200.2097 22.7287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.21 0.00 0.71 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 -0.03 0.00 0.03 0.00 0.00 0.00 5 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 6 1 0.22 0.11 0.36 -0.03 0.02 0.01 -0.15 -0.33 0.21 7 1 -0.03 -0.18 -0.18 0.00 -0.03 -0.10 0.50 -0.01 -0.01 8 1 0.32 0.34 -0.14 0.10 -0.06 -0.02 -0.10 0.00 -0.25 9 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.02 0.03 0.00 10 1 0.22 -0.11 0.36 -0.03 -0.02 0.01 0.15 -0.33 -0.21 11 1 0.32 -0.34 -0.14 0.10 0.06 -0.02 0.10 0.00 0.25 12 1 -0.03 0.18 -0.18 0.00 0.03 -0.10 -0.50 -0.01 0.01 13 1 0.10 0.00 -0.05 0.17 0.00 -0.05 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.12 0.00 -0.45 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.20 0.00 0.19 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.10 0.08 -0.13 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3062.7078 3070.9724 3079.4823 Red. masses -- 1.0415 1.0369 1.0833 Frc consts -- 5.7560 5.7616 6.0526 IR Inten -- 10.5240 3.0473 31.1431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 -0.08 5 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 -0.15 -0.35 0.22 0.00 0.00 0.00 -0.02 -0.06 0.04 7 1 0.47 -0.01 -0.01 0.00 0.00 0.00 0.08 -0.01 0.00 8 1 -0.09 0.00 -0.23 0.00 0.00 0.00 -0.06 0.00 -0.15 9 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.15 0.34 0.22 0.00 0.00 0.00 -0.02 0.06 0.04 11 1 -0.09 0.00 -0.23 0.00 0.00 0.00 -0.06 0.00 -0.15 12 1 0.47 0.01 -0.01 0.00 0.00 0.00 0.08 0.01 0.00 13 1 -0.09 0.00 -0.21 0.00 0.00 -0.01 0.35 0.00 0.89 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 -0.26 0.00 -0.32 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.09 0.52 0.36 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.09 -0.52 0.36 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3121.3097 3124.0521 3133.2580 Red. masses -- 1.1017 1.1019 1.1006 Frc consts -- 6.3239 6.3360 6.3661 IR Inten -- 15.2271 38.4812 7.4076 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 0.09 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.05 -0.03 0.02 -0.05 -0.03 0.02 0.00 0.00 0.00 6 1 0.17 0.42 -0.26 0.17 0.41 -0.26 0.00 -0.01 0.00 7 1 0.47 -0.02 0.00 0.49 -0.02 0.00 -0.01 0.00 0.00 8 1 0.01 0.00 0.06 0.00 -0.01 0.04 0.00 0.00 0.00 9 6 0.05 -0.03 -0.02 -0.05 0.03 0.02 0.00 0.00 0.00 10 1 -0.17 0.42 0.26 0.16 -0.41 -0.26 0.00 -0.01 0.00 11 1 -0.01 0.00 -0.06 0.00 0.01 0.03 0.00 0.00 0.00 12 1 -0.47 -0.02 0.00 0.48 0.02 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.10 -0.56 -0.41 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.56 0.41 43 44 45 A A A Frequencies -- 3165.3806 3169.7196 3181.8142 Red. masses -- 1.1006 1.0998 1.1034 Frc consts -- 6.4973 6.5105 6.5817 IR Inten -- 1.4769 20.5549 8.7214 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 -0.04 0.00 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.02 -0.01 0.06 -0.03 0.01 -0.06 0.00 0.00 0.00 6 1 0.08 0.17 -0.10 -0.07 -0.16 0.09 0.00 0.00 0.00 7 1 -0.15 0.00 0.01 0.17 0.00 -0.01 0.00 0.00 0.00 8 1 -0.23 -0.02 -0.61 0.22 0.02 0.60 0.00 0.00 0.01 9 6 -0.02 -0.01 -0.06 -0.03 -0.01 -0.06 0.00 0.00 0.00 10 1 -0.08 0.17 0.10 -0.07 0.16 0.09 0.00 0.00 0.00 11 1 0.23 -0.02 0.61 0.22 -0.02 0.60 0.00 0.00 0.01 12 1 0.15 0.00 -0.01 0.17 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.06 0.00 0.15 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 -0.01 0.00 -0.01 0.59 0.00 0.69 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.23 0.15 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.23 0.15 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 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 6 and mass 12.00000 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 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 102.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 400.477489 1038.745197 1048.766126 X 0.999736 0.000002 -0.022982 Y -0.000001 1.000000 0.000018 Z 0.022982 -0.000018 0.999736 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21628 0.08338 0.08259 Rotational constants (GHZ): 4.50647 1.73742 1.72082 Zero-point vibrational energy 386162.0 (Joules/Mol) 92.29493 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.13 141.66 174.50 303.98 328.70 (Kelvin) 349.81 448.23 587.03 594.92 688.00 873.61 959.77 1130.83 1286.48 1360.21 1374.32 1375.12 1508.00 1545.90 1683.18 1697.59 1750.45 1835.30 2001.58 2037.44 2052.07 2057.49 2073.24 2159.38 2166.49 2171.60 2189.13 2200.21 2227.56 2620.79 4401.28 4406.55 4418.44 4430.68 4490.86 4494.81 4508.05 4554.27 4560.51 4577.92 Zero-point correction= 0.147081 (Hartree/Particle) Thermal correction to Energy= 0.155694 Thermal correction to Enthalpy= 0.156639 Thermal correction to Gibbs Free Energy= 0.113958 Sum of electronic and zero-point Energies= -346.874852 Sum of electronic and thermal Energies= -346.866239 Sum of electronic and thermal Enthalpies= -346.865294 Sum of electronic and thermal Free Energies= -346.907975 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.700 29.812 89.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.569 Vibrational 95.922 23.851 22.480 Vibration 1 0.597 1.972 4.350 Vibration 2 0.604 1.950 3.485 Vibration 3 0.609 1.931 3.080 Vibration 4 0.643 1.824 2.033 Vibration 5 0.651 1.798 1.891 Vibration 6 0.659 1.774 1.780 Vibration 7 0.700 1.652 1.354 Vibration 8 0.773 1.453 0.934 Vibration 9 0.777 1.441 0.914 Vibration 10 0.835 1.298 0.715 Vibration 11 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.382890D-52 -52.416926 -120.694431 Total V=0 0.172047D+16 15.235647 35.081373 Vib (Bot) 0.399535D-65 -65.398445 -150.585485 Vib (Bot) 1 0.325900D+01 0.513085 1.181422 Vib (Bot) 2 0.208508D+01 0.319122 0.734806 Vib (Bot) 3 0.168448D+01 0.226466 0.521458 Vib (Bot) 4 0.939589D+00 -0.027062 -0.062313 Vib (Bot) 5 0.862700D+00 -0.064140 -0.147688 Vib (Bot) 6 0.805328D+00 -0.094027 -0.216506 Vib (Bot) 7 0.606425D+00 -0.217223 -0.500174 Vib (Bot) 8 0.434272D+00 -0.362238 -0.834084 Vib (Bot) 9 0.426751D+00 -0.369826 -0.851556 Vib (Bot) 10 0.350298D+00 -0.455562 -1.048970 Vib (Bot) 11 0.244100D+00 -0.612432 -1.410176 Vib (V=0) 0.179526D+03 2.254127 5.190320 Vib (V=0) 1 0.379714D+01 0.579456 1.334247 Vib (V=0) 2 0.264419D+01 0.422293 0.972365 Vib (V=0) 3 0.225712D+01 0.353555 0.814090 Vib (V=0) 4 0.156434D+01 0.194332 0.447466 Vib (V=0) 5 0.149712D+01 0.175257 0.403544 Vib (V=0) 6 0.144792D+01 0.160745 0.370128 Vib (V=0) 7 0.128597D+01 0.109231 0.251515 Vib (V=0) 8 0.116226D+01 0.065304 0.150369 Vib (V=0) 9 0.115736D+01 0.063467 0.146138 Vib (V=0) 10 0.111050D+01 0.045518 0.104809 Vib (V=0) 11 0.105640D+01 0.023830 0.054870 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.236445D+06 5.373729 12.373469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003602 0.000001929 -0.000001531 2 6 0.000002858 -0.000002452 0.000002907 3 8 -0.000003289 0.000001593 -0.000008253 4 6 -0.000000495 0.000002048 0.000013489 5 6 0.000002952 -0.000002437 -0.000004769 6 1 0.000001178 -0.000001694 0.000000340 7 1 0.000001725 -0.000002226 0.000000138 8 1 0.000001875 -0.000000198 0.000001696 9 6 0.000002126 -0.000001516 -0.000002542 10 1 0.000000334 -0.000001153 -0.000000254 11 1 0.000001013 -0.000000674 0.000001259 12 1 0.000002098 -0.000002325 -0.000000365 13 1 -0.000000087 -0.000002021 -0.000003000 14 8 -0.000001650 0.000002612 0.000001836 15 1 -0.000002470 0.000003286 0.000000865 16 1 -0.000002405 0.000002565 -0.000000947 17 1 -0.000002163 0.000002664 -0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013489 RMS 0.000003013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007415 RMS 0.000001274 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 --- 0.00034 0.00202 0.00276 0.00942 0.02638 Eigenvalues --- 0.03923 0.04650 0.04726 0.04755 0.04830 Eigenvalues --- 0.05012 0.05575 0.05825 0.05841 0.06933 Eigenvalues --- 0.12550 0.12621 0.12734 0.12960 0.13346 Eigenvalues --- 0.13544 0.14188 0.15070 0.15363 0.18748 Eigenvalues --- 0.21285 0.21470 0.23341 0.26006 0.28814 Eigenvalues --- 0.29497 0.32611 0.33854 0.34001 0.34166 Eigenvalues --- 0.34279 0.34293 0.34410 0.34771 0.35366 Eigenvalues --- 0.35429 0.35566 0.37684 0.48777 0.87059 Angle between quadratic step and forces= 80.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007908 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86114 0.00000 0.00000 0.00001 0.00001 2.86115 R2 2.06081 0.00000 0.00000 0.00000 0.00000 2.06082 R3 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R4 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R5 2.55209 0.00000 0.00000 -0.00001 -0.00001 2.55208 R6 2.29227 0.00000 0.00000 0.00000 0.00000 2.29228 R7 2.76443 0.00001 0.00000 0.00004 0.00004 2.76447 R8 2.88627 0.00000 0.00000 -0.00002 -0.00002 2.88625 R9 2.88626 0.00000 0.00000 -0.00001 -0.00001 2.88625 R10 2.06890 0.00000 0.00000 0.00000 0.00000 2.06889 R11 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R12 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 R13 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R14 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R15 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R16 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A1 1.90948 0.00000 0.00000 0.00000 0.00000 1.90947 A2 1.92250 0.00000 0.00000 -0.00001 -0.00001 1.92249 A3 1.92248 0.00000 0.00000 0.00002 0.00002 1.92249 A4 1.91843 0.00000 0.00000 -0.00001 -0.00001 1.91841 A5 1.91840 0.00000 0.00000 0.00001 0.00001 1.91842 A6 1.87234 0.00000 0.00000 0.00000 0.00000 1.87234 A7 1.92225 0.00000 0.00000 0.00001 0.00001 1.92226 A8 2.17532 0.00000 0.00000 -0.00001 -0.00001 2.17530 A9 2.18562 0.00000 0.00000 0.00000 0.00000 2.18562 A10 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A11 1.94962 0.00000 0.00000 -0.00002 -0.00002 1.94960 A12 1.94963 0.00000 0.00000 -0.00002 -0.00002 1.94960 A13 1.76390 0.00000 0.00000 -0.00002 -0.00002 1.76389 A14 1.99207 0.00000 0.00000 0.00003 0.00003 1.99210 A15 1.89660 0.00000 0.00000 0.00001 0.00001 1.89661 A16 1.89660 0.00000 0.00000 0.00001 0.00001 1.89661 A17 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A18 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A19 1.94269 0.00000 0.00000 0.00000 0.00000 1.94269 A20 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88488 A21 1.90114 0.00000 0.00000 0.00001 0.00001 1.90116 A22 1.89825 0.00000 0.00000 -0.00001 -0.00001 1.89824 A23 1.92766 0.00000 0.00000 0.00000 0.00000 1.92765 A24 1.94269 0.00000 0.00000 0.00000 0.00000 1.94269 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A27 1.88488 0.00000 0.00000 0.00000 0.00000 1.88488 A28 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 D1 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14158 D2 0.00018 0.00000 0.00000 -0.00019 -0.00019 -0.00001 D3 -1.03078 0.00000 0.00000 -0.00020 -0.00020 -1.03098 D4 2.11083 0.00000 0.00000 -0.00022 -0.00022 2.11061 D5 1.03116 0.00000 0.00000 -0.00020 -0.00020 1.03096 D6 -2.11041 0.00000 0.00000 -0.00022 -0.00022 -2.11063 D7 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 1.12756 0.00000 0.00000 0.00001 0.00001 1.12757 D10 -1.12758 0.00000 0.00000 0.00000 0.00000 -1.12758 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.88545 0.00000 0.00000 0.00004 0.00004 0.88549 D13 2.95707 0.00000 0.00000 0.00003 0.00003 2.95710 D14 -1.22869 0.00000 0.00000 0.00002 0.00002 -1.22866 D15 3.11807 0.00000 0.00000 0.00002 0.00002 3.11809 D16 -1.09349 0.00000 0.00000 0.00002 0.00002 -1.09347 D17 1.00394 0.00000 0.00000 0.00001 0.00001 1.00394 D18 -1.04560 0.00000 0.00000 0.00007 0.00007 -1.04553 D19 1.02603 0.00000 0.00000 0.00006 0.00006 1.02609 D20 3.12345 0.00000 0.00000 0.00005 0.00005 3.12350 D21 -0.88550 0.00000 0.00000 0.00001 0.00001 -0.88549 D22 1.22865 0.00000 0.00000 0.00001 0.00001 1.22866 D23 -2.95712 0.00000 0.00000 0.00001 0.00001 -2.95711 D24 -3.11813 0.00000 0.00000 0.00003 0.00003 -3.11810 D25 -1.00397 0.00000 0.00000 0.00003 0.00003 -1.00395 D26 1.09344 0.00000 0.00000 0.00003 0.00003 1.09347 D27 1.04554 0.00000 0.00000 -0.00001 -0.00001 1.04552 D28 -3.12350 0.00000 0.00000 -0.00001 -0.00001 -3.12351 D29 -1.02608 0.00000 0.00000 -0.00001 -0.00001 -1.02609 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-4.841301D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,16) 1.095 -DE/DX = 0.0 ! ! R4 R(1,17) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3505 -DE/DX = 0.0 ! ! R6 R(2,14) 1.213 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4629 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5273 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5273 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0948 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0916 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.405 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.1514 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.1499 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.9178 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.9164 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.2771 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1369 -DE/DX = 0.0 ! ! A8 A(1,2,14) 124.6364 -DE/DX = 0.0 ! ! A9 A(3,2,14) 125.2267 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3675 -DE/DX = 0.0 ! ! A11 A(3,4,5) 111.705 -DE/DX = 0.0 ! ! A12 A(3,4,9) 111.7053 -DE/DX = 0.0 ! ! A13 A(3,4,13) 101.0642 -DE/DX = 0.0 ! ! A14 A(5,4,9) 114.1374 -DE/DX = 0.0 ! ! A15 A(5,4,13) 108.6674 -DE/DX = 0.0 ! ! A16 A(9,4,13) 108.6669 -DE/DX = 0.0 ! ! A17 A(4,5,6) 110.4461 -DE/DX = 0.0 ! ! A18 A(4,5,7) 109.3248 -DE/DX = 0.0 ! ! A19 A(4,5,8) 111.308 -DE/DX = 0.0 ! ! A20 A(6,5,7) 107.9962 -DE/DX = 0.0 ! ! A21 A(6,5,8) 108.9276 -DE/DX = 0.0 ! ! A22 A(7,5,8) 108.7615 -DE/DX = 0.0 ! ! A23 A(4,9,10) 110.4465 -DE/DX = 0.0 ! ! A24 A(4,9,11) 111.3079 -DE/DX = 0.0 ! ! A25 A(4,9,12) 109.3248 -DE/DX = 0.0 ! ! A26 A(10,9,11) 108.9282 -DE/DX = 0.0 ! ! A27 A(10,9,12) 107.9958 -DE/DX = 0.0 ! ! A28 A(11,9,12) 108.761 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0095 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0106 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.0594 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.9417 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.0811 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.9178 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0017 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 64.6044 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -64.6055 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) 179.9996 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 50.7323 -DE/DX = 0.0 ! ! D13 D(3,4,5,7) 169.4275 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) -70.3987 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 178.6523 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) -62.6525 -DE/DX = 0.0 ! ! D17 D(9,4,5,8) 57.5213 -DE/DX = 0.0 ! ! D18 D(13,4,5,6) -59.9082 -DE/DX = 0.0 ! ! D19 D(13,4,5,7) 58.787 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 178.9608 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) -50.7357 -DE/DX = 0.0 ! ! D22 D(3,4,9,11) 70.3963 -DE/DX = 0.0 ! ! D23 D(3,4,9,12) -169.4307 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) -178.6555 -DE/DX = 0.0 ! ! D25 D(5,4,9,11) -57.5235 -DE/DX = 0.0 ! ! D26 D(5,4,9,12) 62.6495 -DE/DX = 0.0 ! ! D27 D(13,4,9,10) 59.9048 -DE/DX = 0.0 ! ! D28 D(13,4,9,11) -178.9632 -DE/DX = 0.0 ! ! 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 4 minutes 19.7 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 19:08:19 2019.