Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324169/Gau-4354.inp" -scrdir="/scratch/webmo-13362/324169/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4355. 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 22-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; ---------------- Ethyl Propionate ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 9 A11 10 D10 0 H 8 B13 9 A12 10 D11 0 O 7 B14 8 A13 9 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.275 B15 1.09 B16 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 120. A14 109.47122 A15 109.47122 D1 -120. D2 120. D3 -60. D4 178.75415 D5 -180. D6 -167.95288 D7 -180. D8 -60. D9 60. D10 -60. D11 60. D12 12.04713 D13 60. D14 -180. 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(1,6) 1.5 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) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,15) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.54 estimate D2E/DX2 ! ! R12 R(8,13) 1.09 estimate D2E/DX2 ! ! R13 R(8,14) 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(2,1,6) 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(6,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,15) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,15) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A18 A(7,8,13) 109.4712 estimate D2E/DX2 ! ! A19 A(7,8,14) 109.4712 estimate D2E/DX2 ! ! A20 A(9,8,13) 109.4712 estimate D2E/DX2 ! ! A21 A(9,8,14) 109.4712 estimate D2E/DX2 ! ! A22 A(13,8,14) 109.4712 estimate D2E/DX2 ! ! A23 A(8,9,10) 109.4712 estimate D2E/DX2 ! ! A24 A(8,9,11) 109.4712 estimate D2E/DX2 ! ! A25 A(8,9,12) 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(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,4) -60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(17,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 178.7542 estimate D2E/DX2 ! ! D11 D(16,1,6,7) 58.7542 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -61.2458 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,15) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) -167.9529 estimate D2E/DX2 ! ! D16 D(6,7,8,13) 72.0471 estimate D2E/DX2 ! ! D17 D(6,7,8,14) -47.9529 estimate D2E/DX2 ! ! D18 D(15,7,8,9) 12.0471 estimate D2E/DX2 ! ! D19 D(15,7,8,13) -107.9529 estimate D2E/DX2 ! ! D20 D(15,7,8,14) 132.0471 estimate D2E/DX2 ! ! D21 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D22 D(7,8,9,11) -60.0 estimate D2E/DX2 ! ! D23 D(7,8,9,12) 60.0 estimate D2E/DX2 ! ! D24 D(13,8,9,10) -60.0 estimate D2E/DX2 ! ! D25 D(13,8,9,11) 60.0 estimate D2E/DX2 ! ! D26 D(13,8,9,12) 180.0 estimate D2E/DX2 ! ! D27 D(14,8,9,10) 60.0 estimate D2E/DX2 ! ! D28 D(14,8,9,11) 180.0 estimate D2E/DX2 ! ! D29 D(14,8,9,12) -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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 -0.889981 1.903333 5 1 0 -0.513831 0.889981 1.903333 6 8 0 0.707107 1.224745 -0.500000 7 6 0 0.868665 1.448084 -1.974455 8 6 0 1.594628 2.705489 -2.487789 9 6 0 1.363274 2.848962 -4.003536 10 1 0 1.877105 3.738943 -4.366870 11 1 0 1.753777 1.969493 -4.515533 12 1 0 0.295189 2.940000 -4.201040 13 1 0 2.662713 2.614451 -2.290285 14 1 0 1.204126 3.584958 -1.975791 15 8 0 0.404949 0.596889 -2.802742 16 1 0 0.513831 -0.889981 -0.363333 17 1 0 -1.027662 0.000000 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 2.716389 3.426188 2.716389 7 C 2.598076 3.899093 4.142399 4.734458 4.154518 8 C 4.006445 5.107405 5.188745 6.054334 5.198425 9 C 5.099353 6.380117 6.566607 7.238393 6.500172 10 H 6.047542 7.238393 7.349605 8.152237 7.290309 11 H 5.229214 6.604856 6.753369 7.383799 6.892695 12 H 5.136095 6.456801 6.814946 7.251665 6.490028 13 H 4.378447 5.347567 5.205303 6.321227 5.536304 14 H 4.266801 5.163587 5.284948 6.166366 5.026120 15 O 2.894067 4.402235 4.784474 5.020168 4.803874 16 H 1.090000 2.163046 2.488748 2.488748 3.059760 17 H 1.090000 2.163046 3.059760 2.488748 2.488748 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.917066 2.514809 1.540000 0.000000 10 H 4.758442 3.462461 2.163046 1.090000 0.000000 11 H 4.216002 2.740870 2.163046 1.090000 1.779963 12 H 4.099936 2.740870 2.163046 1.090000 1.779963 13 H 2.993459 2.163046 1.090000 2.163046 2.488748 14 H 2.827648 2.163046 1.090000 2.163046 2.488748 15 O 2.405852 1.275000 2.441460 2.726193 3.806080 16 H 2.127933 2.861498 4.313796 5.286996 6.270069 17 H 2.127933 2.879013 4.325435 5.204252 6.200457 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 2.488748 3.059760 0.000000 14 H 3.059760 2.488748 1.779963 0.000000 15 O 2.576243 2.730834 3.070939 3.201732 0.000000 16 H 5.191803 5.426283 4.540031 4.806413 2.858908 17 H 5.371784 5.012138 4.916031 4.520268 2.891257 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 -1.983886 0.443918 0.028772 2 6 0 -3.282496 -0.383666 0.046577 3 1 0 -3.333858 -0.998508 -0.851995 4 1 0 -4.140735 0.287599 0.077061 5 1 0 -3.292041 -1.025845 0.927267 6 8 0 -0.802823 -0.479840 -0.013179 7 6 0 0.587097 0.081754 -0.065472 8 6 0 1.799655 -0.866639 -0.108541 9 6 0 3.088811 -0.063497 0.145703 10 1 0 3.947051 -0.734761 0.115219 11 1 0 3.198125 0.701171 -0.623344 12 1 0 3.033713 0.411557 1.125187 13 1 0 1.854754 -1.341692 -1.088025 14 1 0 1.690342 -1.631307 0.660506 15 8 0 0.764626 1.344303 -0.074263 16 1 0 -1.974341 1.086098 -0.851918 17 1 0 -1.932524 1.058760 0.927344 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0156374 1.1242848 1.0140292 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 300.4459722641 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= 4.17D-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) = -346.991994173 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0110 ********************************************************************** 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 -- -19.17533 -19.14129 -10.32736 -10.24153 -10.21305 Alpha occ. eigenvalues -- -10.18507 -10.18100 -1.03587 -0.97434 -0.78491 Alpha occ. eigenvalues -- -0.75592 -0.65918 -0.61552 -0.54370 -0.49170 Alpha occ. eigenvalues -- -0.47775 -0.46460 -0.44258 -0.40661 -0.39722 Alpha occ. eigenvalues -- -0.38980 -0.37103 -0.36700 -0.36489 -0.34676 Alpha occ. eigenvalues -- -0.33176 -0.28244 -0.26348 Alpha virt. eigenvalues -- -0.01285 0.07900 0.09967 0.10587 0.15077 Alpha virt. eigenvalues -- 0.15267 0.15553 0.15954 0.16519 0.17463 Alpha virt. eigenvalues -- 0.18720 0.19304 0.19878 0.21431 0.22928 Alpha virt. eigenvalues -- 0.27716 0.33914 0.50544 0.52762 0.53201 Alpha virt. eigenvalues -- 0.53965 0.54570 0.55169 0.57339 0.57856 Alpha virt. eigenvalues -- 0.59892 0.62436 0.64358 0.66256 0.73534 Alpha virt. eigenvalues -- 0.76273 0.77040 0.80886 0.85516 0.86690 Alpha virt. eigenvalues -- 0.87774 0.88944 0.89594 0.90541 0.91406 Alpha virt. eigenvalues -- 0.92316 0.93847 0.94299 0.96774 1.00041 Alpha virt. eigenvalues -- 1.00463 1.09084 1.12382 1.14034 1.23865 Alpha virt. eigenvalues -- 1.33350 1.37411 1.38487 1.39769 1.47796 Alpha virt. eigenvalues -- 1.50501 1.52550 1.59523 1.66442 1.71533 Alpha virt. eigenvalues -- 1.76871 1.78109 1.79967 1.85089 1.88616 Alpha virt. eigenvalues -- 1.89910 1.92892 1.95232 1.96245 1.98580 Alpha virt. eigenvalues -- 1.99666 2.06826 2.13633 2.14587 2.16512 Alpha virt. eigenvalues -- 2.27239 2.29408 2.30261 2.30638 2.32634 Alpha virt. eigenvalues -- 2.35938 2.40957 2.46069 2.55600 2.60171 Alpha virt. eigenvalues -- 2.62925 2.69758 2.85563 2.94777 3.00762 Alpha virt. eigenvalues -- 3.88240 3.97802 4.12036 4.18304 4.27965 Alpha virt. eigenvalues -- 4.40794 4.48886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803352 0.370284 -0.030616 -0.028969 -0.030575 0.190672 2 C 0.370284 5.092324 0.373274 0.366433 0.373243 -0.033989 3 H -0.030616 0.373274 0.550031 -0.027019 -0.029366 0.001564 4 H -0.028969 0.366433 -0.027019 0.559447 -0.027140 0.002307 5 H -0.030575 0.373243 -0.029366 -0.027140 0.550303 0.001492 6 O 0.190672 -0.033989 0.001564 0.002307 0.001492 8.312309 7 C -0.006157 0.002871 -0.000039 -0.000045 -0.000034 0.224473 8 C 0.003122 -0.000031 -0.000002 0.000002 -0.000005 -0.058126 9 C -0.000101 0.000000 0.000000 0.000000 0.000000 0.001789 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 11 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000063 12 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000035 13 H -0.000073 0.000000 0.000000 0.000000 0.000000 0.001075 14 H -0.000111 -0.000007 0.000001 0.000000 0.000002 0.002466 15 O 0.004206 0.000313 -0.000003 0.000009 -0.000003 -0.060431 16 H 0.370829 -0.042200 -0.005963 -0.000097 0.005376 -0.031591 17 H 0.371471 -0.042670 0.005385 -0.000002 -0.005963 -0.031486 7 8 9 10 11 12 1 C -0.006157 0.003122 -0.000101 0.000000 -0.000002 -0.000003 2 C 0.002871 -0.000031 0.000000 0.000000 0.000000 0.000000 3 H -0.000039 -0.000002 0.000000 0.000000 0.000000 0.000000 4 H -0.000045 0.000002 0.000000 0.000000 0.000000 0.000000 5 H -0.000034 -0.000005 0.000000 0.000000 0.000000 0.000000 6 O 0.224473 -0.058126 0.001789 -0.000010 0.000063 0.000035 7 C 4.442249 0.338111 -0.037311 0.004809 -0.004870 -0.003641 8 C 0.338111 5.166757 0.353028 -0.031344 -0.033017 -0.035351 9 C -0.037311 0.353028 5.051899 0.361487 0.381956 0.385608 10 H 0.004809 -0.031344 0.361487 0.584366 -0.028776 -0.029435 11 H -0.004870 -0.033017 0.381956 -0.028776 0.529538 -0.025407 12 H -0.003641 -0.035351 0.385608 -0.029435 -0.025407 0.541072 13 H -0.024275 0.365156 -0.034001 -0.002226 -0.003794 0.004613 14 H -0.026057 0.360118 -0.036924 -0.002217 0.004735 -0.003829 15 O 0.489460 -0.077828 0.001634 0.000865 0.006255 0.002255 16 H -0.003366 0.000105 -0.000002 0.000000 0.000000 0.000000 17 H -0.003336 0.000050 0.000011 0.000000 -0.000001 -0.000001 13 14 15 16 17 1 C -0.000073 -0.000111 0.004206 0.370829 0.371471 2 C 0.000000 -0.000007 0.000313 -0.042200 -0.042670 3 H 0.000000 0.000001 -0.000003 -0.005963 0.005385 4 H 0.000000 0.000000 0.000009 -0.000097 -0.000002 5 H 0.000000 0.000002 -0.000003 0.005376 -0.005963 6 O 0.001075 0.002466 -0.060431 -0.031591 -0.031486 7 C -0.024275 -0.026057 0.489460 -0.003366 -0.003336 8 C 0.365156 0.360118 -0.077828 0.000105 0.000050 9 C -0.034001 -0.036924 0.001634 -0.000002 0.000011 10 H -0.002226 -0.002217 0.000865 0.000000 0.000000 11 H -0.003794 0.004735 0.006255 0.000000 -0.000001 12 H 0.004613 -0.003829 0.002255 0.000000 -0.000001 13 H 0.536500 -0.026338 0.000204 0.000000 -0.000001 14 H -0.026338 0.549145 0.001807 0.000007 -0.000011 15 O 0.000204 0.001807 8.085101 0.004361 0.003778 16 H 0.000000 0.000007 0.004361 0.589583 -0.044190 17 H -0.000001 -0.000011 0.003778 -0.044190 0.590439 Mulliken charges: 1 1 C -0.017331 2 C -0.459845 3 H 0.162754 4 H 0.155075 5 H 0.162670 6 O -0.522612 7 C 0.607157 8 C -0.350744 9 C -0.429074 10 H 0.142482 11 H 0.173321 12 H 0.164083 13 H 0.183159 14 H 0.177212 15 O -0.461984 16 H 0.157149 17 H 0.156528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296346 2 C 0.020654 6 O -0.522612 7 C 0.607157 8 C 0.009627 9 C 0.050812 15 O -0.461984 Electronic spatial extent (au): = 1180.2731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4664 Y= -1.4834 Z= 0.0012 Tot= 1.5550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1101 YY= -46.4606 ZZ= -41.5760 XY= -4.6309 XZ= -0.2944 YZ= 0.2180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2721 YY= -5.0784 ZZ= -0.1938 XY= -4.6309 XZ= -0.2944 YZ= 0.2180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1077 YYY= -2.4388 ZZZ= -0.5307 XYY= -1.7848 XXY= 0.4550 XXZ= -0.6486 XZZ= 0.3363 YZZ= 0.7113 YYZ= 0.1420 XYZ= 0.2290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.2216 YYYY= -191.2918 ZZZZ= -66.2023 XXXY= -14.2892 XXXZ= -3.3574 YYYX= -2.9325 YYYZ= -0.8045 ZZZX= -0.5923 ZZZY= 0.7047 XXYY= -246.8140 XXZZ= -226.0090 YYZZ= -38.8549 XXYZ= 0.2078 YYXZ= -0.5070 ZZXY= 1.8760 N-N= 3.004459722641D+02 E-N=-1.409778422681D+03 KE= 3.432149573660D+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 0.008870333 0.013985292 -0.006415518 2 6 0.006319634 0.011026936 -0.018467229 3 1 0.001629643 0.000108905 0.003898908 4 1 -0.001501405 -0.002568240 0.000189169 5 1 -0.000711381 0.001476773 0.003936816 6 8 0.006786816 0.009925368 -0.049104503 7 6 -0.046041176 -0.083924313 -0.008077566 8 6 -0.013117613 -0.010055218 0.005534290 9 6 0.002044172 -0.002792152 0.009447890 10 1 0.001145888 0.002738836 -0.001330575 11 1 -0.001753274 0.000002577 -0.003282455 12 1 -0.001006863 -0.000521178 -0.003861236 13 1 0.003070952 0.000495872 0.006491785 14 1 0.002642504 0.001952761 0.006760917 15 8 0.031303750 0.057362680 0.065851222 16 1 0.000996718 -0.000146828 -0.005767649 17 1 -0.000678698 0.000931929 -0.005804266 ------------------------------------------------------------------- Cartesian Forces: Max 0.083924313 RMS 0.020711452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.092460439 RMS 0.016932735 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 0.04356 0.05007 0.05410 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05774 0.08669 Eigenvalues --- 0.10955 0.12376 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.22065 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=-4.76765697D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.11279086 RMS(Int)= 0.00172532 Iteration 2 RMS(Cart)= 0.00204104 RMS(Int)= 0.00024372 Iteration 3 RMS(Cart)= 0.00001078 RMS(Int)= 0.00024369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01044 0.00000 -0.02677 -0.02677 2.88341 R2 2.83459 -0.03677 0.00000 -0.08447 -0.08447 2.75011 R3 2.05980 0.00251 0.00000 0.00542 0.00542 2.06522 R4 2.05980 0.00257 0.00000 0.00555 0.00555 2.06535 R5 2.05980 0.00283 0.00000 0.00611 0.00611 2.06591 R6 2.05980 0.00287 0.00000 0.00618 0.00618 2.06598 R7 2.05980 0.00286 0.00000 0.00616 0.00616 2.06596 R8 2.83459 -0.08373 0.00000 -0.19234 -0.19234 2.64225 R9 2.91018 -0.01655 0.00000 -0.04243 -0.04243 2.86775 R10 2.40940 -0.09246 0.00000 -0.09935 -0.09935 2.31005 R11 2.91018 -0.00108 0.00000 -0.00276 -0.00276 2.90742 R12 2.05980 0.00414 0.00000 0.00893 0.00893 2.06873 R13 2.05980 0.00381 0.00000 0.00821 0.00821 2.06801 R14 2.05980 0.00322 0.00000 0.00694 0.00694 2.06674 R15 2.05980 0.00091 0.00000 0.00197 0.00197 2.06177 R16 2.05980 0.00164 0.00000 0.00354 0.00354 2.06334 A1 1.91063 -0.01374 0.00000 -0.04520 -0.04486 1.86577 A2 1.91063 0.00774 0.00000 0.03413 0.03362 1.94426 A3 1.91063 0.00772 0.00000 0.03379 0.03326 1.94389 A4 1.91063 0.00122 0.00000 -0.00599 -0.00553 1.90510 A5 1.91063 0.00109 0.00000 -0.00701 -0.00656 1.90407 A6 1.91063 -0.00403 0.00000 -0.00972 -0.01070 1.89993 A7 1.91063 0.00421 0.00000 0.01800 0.01790 1.92854 A8 1.91063 -0.00282 0.00000 -0.01297 -0.01290 1.89773 A9 1.91063 0.00426 0.00000 0.01819 0.01809 1.92873 A10 1.91063 -0.00113 0.00000 -0.00604 -0.00597 1.90466 A11 1.91063 -0.00337 0.00000 -0.01104 -0.01129 1.89934 A12 1.91063 -0.00115 0.00000 -0.00613 -0.00606 1.90457 A13 2.09440 -0.03482 0.00000 -0.09982 -0.09982 1.99458 A14 2.09440 -0.03217 0.00000 -0.09221 -0.09222 2.00218 A15 2.09440 0.00692 0.00000 0.01984 0.01984 2.11423 A16 2.09440 0.02525 0.00000 0.07237 0.07237 2.16676 A17 1.91063 0.00588 0.00000 0.02362 0.02351 1.93414 A18 1.91063 -0.00421 0.00000 -0.02112 -0.02147 1.88916 A19 1.91063 -0.00317 0.00000 -0.01293 -0.01344 1.89719 A20 1.91063 0.00189 0.00000 0.01565 0.01580 1.92643 A21 1.91063 0.00210 0.00000 0.01927 0.01928 1.92992 A22 1.91063 -0.00249 0.00000 -0.02449 -0.02493 1.88570 A23 1.91063 -0.00094 0.00000 -0.00388 -0.00387 1.90677 A24 1.91063 0.00413 0.00000 0.01717 0.01709 1.92773 A25 1.91063 0.00432 0.00000 0.01752 0.01744 1.92807 A26 1.91063 -0.00146 0.00000 -0.00556 -0.00556 1.90508 A27 1.91063 -0.00182 0.00000 -0.00793 -0.00792 1.90272 A28 1.91063 -0.00422 0.00000 -0.01732 -0.01748 1.89315 D1 -1.04720 -0.00059 0.00000 -0.00488 -0.00496 -1.05216 D2 3.14159 -0.00006 0.00000 -0.00056 -0.00056 3.14103 D3 1.04720 0.00047 0.00000 0.00376 0.00385 1.05104 D4 1.04720 -0.00277 0.00000 -0.01899 -0.01949 1.02771 D5 -1.04720 -0.00224 0.00000 -0.01467 -0.01508 -1.06228 D6 3.14159 -0.00171 0.00000 -0.01035 -0.01068 3.13092 D7 3.14159 0.00176 0.00000 0.01069 0.01102 -3.13058 D8 1.04720 0.00229 0.00000 0.01501 0.01542 1.06262 D9 -1.04720 0.00282 0.00000 0.01933 0.01983 -1.02737 D10 3.11985 0.00005 0.00000 0.00057 0.00056 3.12041 D11 1.02545 -0.00177 0.00000 -0.00989 -0.01008 1.01537 D12 -1.06894 0.00176 0.00000 0.00998 0.01020 -1.05874 D13 3.14159 0.00032 0.00000 0.00532 0.00526 -3.13634 D14 0.00000 0.00002 0.00000 0.00036 0.00042 0.00042 D15 -2.93133 -0.00040 0.00000 -0.00492 -0.00497 -2.93630 D16 1.25746 -0.00374 0.00000 -0.02562 -0.02534 1.23212 D17 -0.83694 0.00383 0.00000 0.02523 0.02493 -0.81201 D18 0.21026 -0.00011 0.00000 0.00004 0.00003 0.21029 D19 -1.88413 -0.00345 0.00000 -0.02066 -0.02034 -1.90447 D20 2.30466 0.00412 0.00000 0.03019 0.02993 2.33459 D21 3.14159 0.00036 0.00000 0.00323 0.00326 -3.13833 D22 -1.04720 0.00052 0.00000 0.00456 0.00455 -1.04264 D23 1.04720 0.00052 0.00000 0.00459 0.00467 1.05187 D24 -1.04720 -0.00003 0.00000 0.00141 0.00149 -1.04571 D25 1.04720 0.00013 0.00000 0.00274 0.00278 1.04998 D26 3.14159 0.00013 0.00000 0.00277 0.00290 -3.13869 D27 1.04720 -0.00065 0.00000 -0.00720 -0.00732 1.03988 D28 3.14159 -0.00048 0.00000 -0.00587 -0.00603 3.13556 D29 -1.04720 -0.00048 0.00000 -0.00584 -0.00591 -1.05311 Item Value Threshold Converged? Maximum Force 0.092460 0.000450 NO RMS Force 0.016933 0.000300 NO Maximum Displacement 0.245862 0.001800 NO RMS Displacement 0.112568 0.001200 NO Predicted change in Energy=-2.558061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032901 0.054045 -0.090305 2 6 0 0.046793 0.081546 1.435218 3 1 0 1.074257 0.088862 1.808612 4 1 0 -0.463202 -0.811111 1.807121 5 1 0 -0.469981 0.970334 1.806987 6 8 0 0.718556 1.255835 -0.541380 7 6 0 0.818364 1.373540 -1.931057 8 6 0 1.538085 2.619904 -2.412229 9 6 0 1.345878 2.812042 -3.926576 10 1 0 1.876544 3.713460 -4.245887 11 1 0 1.738636 1.953060 -4.472711 12 1 0 0.286086 2.919306 -4.166410 13 1 0 2.601272 2.515480 -2.173161 14 1 0 1.150310 3.483190 -1.862725 15 8 0 0.355985 0.518797 -2.672638 16 1 0 0.555591 -0.823917 -0.478039 17 1 0 -0.988373 0.057660 -0.479529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525834 0.000000 3 H 2.165992 1.093233 0.000000 4 H 2.143558 1.093272 1.781497 0.000000 5 H 2.166147 1.093257 1.778108 1.781458 0.000000 6 O 1.455298 2.395237 2.647793 3.344290 2.647443 7 C 2.397163 3.687327 3.962449 4.515428 3.974340 8 C 3.773664 4.844591 4.943360 5.794819 4.955319 9 C 4.903818 6.155652 6.354672 7.019636 6.289910 10 H 5.836026 6.986683 7.101995 7.911072 7.047567 11 H 5.071614 6.424058 6.585716 7.205902 6.728918 12 H 4.988833 6.283977 6.658341 7.082409 6.328633 13 H 4.122315 5.046760 4.906604 6.024936 5.259434 14 H 4.018596 4.864705 5.000596 5.874710 4.733558 15 O 2.643638 4.142616 4.558767 4.744256 4.577460 16 H 1.092867 2.176991 2.516138 2.502011 3.080986 17 H 1.092936 2.176785 3.080747 2.501867 2.515921 6 7 8 9 10 6 O 0.000000 7 C 1.398220 0.000000 8 C 2.456092 1.517546 0.000000 9 C 3.778209 2.515880 1.538540 0.000000 10 H 4.593934 3.457370 2.161648 1.093673 0.000000 11 H 4.120928 2.764552 2.174968 1.091042 1.780303 12 H 4.011858 2.769388 2.175843 1.091873 1.779482 13 H 2.791779 2.131056 1.094726 2.176792 2.501316 14 H 2.625542 2.136698 1.094343 2.179028 2.501979 15 O 2.284063 1.222425 2.424835 2.794856 3.872091 16 H 2.087089 2.647477 4.070171 5.073180 6.043955 17 H 2.086398 2.665103 4.084534 4.991741 5.979806 11 12 13 14 15 11 H 0.000000 12 H 1.771257 0.000000 13 H 2.519601 3.081590 0.000000 14 H 3.082118 2.524244 1.771475 0.000000 15 O 2.684976 2.828194 3.045904 3.174041 0.000000 16 H 5.006856 5.261980 4.267297 4.563137 2.580502 17 H 5.193710 4.838011 4.668492 4.268659 2.613365 16 17 16 H 0.000000 17 H 1.777922 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 -1.855692 0.437715 0.027612 2 6 0 -3.127572 -0.404976 0.046636 3 1 0 -3.187485 -1.027917 -0.849753 4 1 0 -3.991655 0.264145 0.076325 5 1 0 -3.145182 -1.052007 0.927688 6 8 0 -0.734513 -0.489304 -0.010925 7 6 0 0.519644 0.126936 -0.059492 8 6 0 1.695813 -0.830819 -0.107218 9 6 0 3.019083 -0.084253 0.135065 10 1 0 3.847989 -0.796418 0.091968 11 1 0 3.167732 0.684465 -0.624770 12 1 0 3.012814 0.395493 1.115876 13 1 0 1.704913 -1.313637 -1.089679 14 1 0 1.547590 -1.606551 0.650314 15 8 0 0.625677 1.344731 -0.067005 16 1 0 -1.817995 1.082872 -0.853699 17 1 0 -1.775689 1.058521 0.923552 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0651407 1.2325623 1.1017028 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 309.7047153062 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= 3.80D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002289 -0.001003 -0.002507 Ang= -0.41 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) = -347.019045243 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0097 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 0.004537164 0.007145145 0.006198662 2 6 0.000041125 0.000226240 -0.007644627 3 1 0.000288207 -0.000232987 0.001253693 4 1 -0.000340610 -0.000577037 0.002440810 5 1 -0.000326692 0.000134137 0.001275668 6 8 0.003241112 0.004632916 -0.028789654 7 6 -0.012529115 -0.022870598 0.013499618 8 6 -0.006682593 -0.003202432 -0.002522333 9 6 0.003166047 0.000952221 0.007274434 10 1 -0.000163767 0.000466472 -0.001702394 11 1 -0.000476381 -0.000457200 -0.001545446 12 1 -0.000694323 -0.000040475 -0.001572301 13 1 0.001203955 0.001251418 0.002997870 14 1 0.002326377 0.000492009 0.002945205 15 8 0.007220201 0.013345908 0.009650154 16 1 -0.000720574 -0.000456316 -0.001834879 17 1 -0.000090132 -0.000809423 -0.001924481 ------------------------------------------------------------------- Cartesian Forces: Max 0.028789654 RMS 0.006850972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030172477 RMS 0.004937352 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= -2.71D-02 DEPred=-2.56D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2197D-01 Trust test= 1.06D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00369 Eigenvalues --- 0.00369 0.04147 0.05216 0.05241 0.05542 Eigenvalues --- 0.05556 0.05579 0.05664 0.05729 0.09008 Eigenvalues --- 0.10897 0.12566 0.13414 0.15866 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.21639 Eigenvalues --- 0.22145 0.22732 0.25000 0.26746 0.28452 Eigenvalues --- 0.28519 0.28794 0.30878 0.33836 0.34796 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34873 0.75605 RFO step: Lambda=-2.91149474D-03 EMin= 2.36823557D-03 Quartic linear search produced a step of 0.27002. Iteration 1 RMS(Cart)= 0.07008718 RMS(Int)= 0.00157451 Iteration 2 RMS(Cart)= 0.00316833 RMS(Int)= 0.00010092 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00010091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88341 -0.00269 -0.00723 -0.00136 -0.00859 2.87482 R2 2.75011 -0.00615 -0.02281 0.00767 -0.01514 2.73497 R3 2.06522 0.00067 0.00146 0.00047 0.00193 2.06715 R4 2.06535 0.00077 0.00150 0.00075 0.00225 2.06760 R5 2.06591 0.00070 0.00165 0.00029 0.00194 2.06785 R6 2.06598 0.00146 0.00167 0.00303 0.00470 2.07069 R7 2.06596 0.00070 0.00166 0.00028 0.00194 2.06790 R8 2.64225 -0.03017 -0.05193 -0.04538 -0.09731 2.54494 R9 2.86775 -0.00293 -0.01146 0.00372 -0.00774 2.86001 R10 2.31005 -0.01792 -0.02683 -0.00080 -0.02763 2.28242 R11 2.90742 -0.00253 -0.00074 -0.01007 -0.01082 2.89660 R12 2.06873 0.00170 0.00241 0.00291 0.00532 2.07405 R13 2.06801 0.00104 0.00222 0.00079 0.00300 2.07101 R14 2.06674 0.00080 0.00187 0.00038 0.00225 2.06899 R15 2.06177 0.00096 0.00053 0.00276 0.00329 2.06506 R16 2.06334 0.00101 0.00096 0.00238 0.00333 2.06668 A1 1.86577 0.00063 -0.01211 0.02899 0.01685 1.88262 A2 1.94426 0.00119 0.00908 -0.00661 0.00225 1.94650 A3 1.94389 0.00117 0.00898 -0.00699 0.00178 1.94567 A4 1.90510 -0.00073 -0.00149 0.00417 0.00270 1.90780 A5 1.90407 -0.00080 -0.00177 0.00358 0.00184 1.90591 A6 1.89993 -0.00149 -0.00289 -0.02177 -0.02493 1.87500 A7 1.92854 0.00087 0.00483 -0.00326 0.00151 1.93005 A8 1.89773 0.00254 -0.00348 0.02816 0.02462 1.92235 A9 1.92873 0.00091 0.00489 -0.00300 0.00182 1.93055 A10 1.90466 -0.00169 -0.00161 -0.00842 -0.01009 1.89457 A11 1.89934 -0.00099 -0.00305 -0.00536 -0.00847 1.89087 A12 1.90457 -0.00171 -0.00164 -0.00836 -0.01006 1.89451 A13 1.99458 0.00259 -0.02695 0.05418 0.02723 2.02181 A14 2.00218 -0.01604 -0.02490 -0.04241 -0.06732 1.93486 A15 2.11423 0.00979 0.00536 0.04093 0.04627 2.16051 A16 2.16676 0.00625 0.01954 0.00146 0.02099 2.18775 A17 1.93414 0.00374 0.00635 0.01693 0.02309 1.95723 A18 1.88916 -0.00183 -0.00580 -0.00199 -0.00799 1.88117 A19 1.89719 -0.00165 -0.00363 -0.00074 -0.00481 1.89238 A20 1.92643 0.00024 0.00427 -0.00258 0.00176 1.92819 A21 1.92992 0.00086 0.00521 0.00510 0.01022 1.94014 A22 1.88570 -0.00157 -0.00673 -0.01769 -0.02459 1.86111 A23 1.90677 0.00185 -0.00104 0.01835 0.01723 1.92400 A24 1.92773 0.00114 0.00462 -0.00064 0.00392 1.93165 A25 1.92807 0.00126 0.00471 -0.00019 0.00446 1.93254 A26 1.90508 -0.00129 -0.00150 -0.00503 -0.00660 1.89847 A27 1.90272 -0.00146 -0.00214 -0.00568 -0.00789 1.89483 A28 1.89315 -0.00158 -0.00472 -0.00716 -0.01192 1.88123 D1 -1.05216 0.00000 -0.00134 0.00450 0.00316 -1.04900 D2 3.14103 -0.00004 -0.00015 -0.00079 -0.00094 3.14010 D3 1.05104 -0.00008 0.00104 -0.00631 -0.00527 1.04578 D4 1.02771 0.00018 -0.00526 0.02374 0.01838 1.04609 D5 -1.06228 0.00014 -0.00407 0.01845 0.01429 -1.04799 D6 3.13092 0.00010 -0.00288 0.01293 0.00995 3.14087 D7 -3.13058 -0.00008 0.00297 -0.01377 -0.01070 -3.14128 D8 1.06262 -0.00011 0.00416 -0.01906 -0.01480 1.04782 D9 -1.02737 -0.00016 0.00535 -0.02458 -0.01913 -1.04650 D10 3.12041 0.00010 0.00015 0.01378 0.01393 3.13434 D11 1.01537 -0.00129 -0.00272 0.00245 -0.00036 1.01501 D12 -1.05874 0.00142 0.00275 0.02426 0.02710 -1.03164 D13 -3.13634 0.00041 0.00142 0.04171 0.04315 -3.09319 D14 0.00042 0.00020 0.00011 0.03597 0.03606 0.03649 D15 -2.93630 -0.00046 -0.00134 -0.02471 -0.02606 -2.96236 D16 1.23212 -0.00188 -0.00684 -0.03065 -0.03733 1.19479 D17 -0.81201 0.00189 0.00673 -0.00814 -0.00154 -0.81355 D18 0.21029 -0.00026 0.00001 -0.01889 -0.01891 0.19138 D19 -1.90447 -0.00167 -0.00549 -0.02484 -0.03018 -1.93465 D20 2.33459 0.00209 0.00808 -0.00233 0.00561 2.34019 D21 -3.13833 0.00021 0.00088 0.01031 0.01125 -3.12708 D22 -1.04264 0.00050 0.00123 0.01533 0.01662 -1.02602 D23 1.05187 0.00008 0.00126 0.00585 0.00716 1.05903 D24 -1.04571 0.00049 0.00040 0.01709 0.01755 -1.02815 D25 1.04998 0.00078 0.00075 0.02210 0.02292 1.07290 D26 -3.13869 0.00036 0.00078 0.01263 0.01346 -3.12523 D27 1.03988 -0.00075 -0.00198 -0.00333 -0.00543 1.03445 D28 3.13556 -0.00046 -0.00163 0.00168 -0.00006 3.13550 D29 -1.05311 -0.00089 -0.00160 -0.00780 -0.00952 -1.06263 Item Value Threshold Converged? Maximum Force 0.030172 0.000450 NO RMS Force 0.004937 0.000300 NO Maximum Displacement 0.169867 0.001800 NO RMS Displacement 0.071325 0.001200 NO Predicted change in Energy=-3.534973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043024 0.045466 -0.103958 2 6 0 0.077577 0.127607 1.414720 3 1 0 1.109964 0.178751 1.773839 4 1 0 -0.400025 -0.756647 1.851391 5 1 0 -0.453167 1.018344 1.764513 6 8 0 0.682107 1.233762 -0.627557 7 6 0 0.747624 1.322038 -1.969787 8 6 0 1.494047 2.569072 -2.392043 9 6 0 1.371662 2.833916 -3.896836 10 1 0 1.933962 3.732718 -4.170149 11 1 0 1.759642 1.988409 -4.470216 12 1 0 0.325366 2.978031 -4.180628 13 1 0 2.546771 2.441619 -2.108983 14 1 0 1.112666 3.415130 -1.809117 15 8 0 0.279434 0.499962 -2.720640 16 1 0 0.570526 -0.840113 -0.470131 17 1 0 -0.983479 -0.006035 -0.479126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521290 0.000000 3 H 2.163850 1.094261 0.000000 4 H 2.159413 1.095760 1.777935 0.000000 5 H 2.164228 1.094284 1.774369 1.777910 0.000000 6 O 1.447284 2.399986 2.657595 3.358262 2.656549 7 C 2.367999 3.651098 3.931047 4.498826 3.934352 8 C 3.702619 4.739049 4.818270 5.714424 4.844931 9 C 4.891489 6.100114 6.266972 7.005222 6.219098 10 H 5.805634 6.901721 6.974284 7.865166 6.948843 11 H 5.077993 6.397218 6.533388 7.222341 6.686509 12 H 5.029801 6.284444 6.626254 7.131568 6.308026 13 H 4.003801 4.885494 4.718187 5.881928 5.101893 14 H 3.925091 4.719358 4.828222 5.752501 4.579001 15 O 2.666362 4.156994 4.581845 4.790011 4.574060 16 H 1.093888 2.175348 2.522791 2.517617 3.081468 17 H 1.094126 2.174937 3.080990 2.516971 2.522796 6 7 8 9 10 6 O 0.000000 7 C 1.346724 0.000000 8 C 2.357055 1.513453 0.000000 9 C 3.704614 2.527591 1.532816 0.000000 10 H 4.512413 3.472804 2.170083 1.094864 0.000000 11 H 4.061601 2.778556 2.174055 1.092783 1.778495 12 H 3.974173 2.794357 2.175339 1.093637 1.776863 13 H 2.670302 2.123621 1.097541 2.175131 2.508162 14 H 2.517902 2.130751 1.095932 2.182535 2.519893 15 O 2.254241 1.207805 2.421668 2.832621 3.910147 16 H 2.082833 2.637277 4.021092 5.087496 6.038201 17 H 2.081659 2.642455 4.053216 5.029191 6.009442 11 12 13 14 15 11 H 0.000000 12 H 1.766454 0.000000 13 H 2.529900 3.084492 0.000000 14 H 3.087970 2.536723 1.759062 0.000000 15 O 2.732674 2.876543 3.047126 3.165968 0.000000 16 H 5.041351 5.329739 4.166671 4.493761 2.635399 17 H 5.237492 4.931414 4.594574 4.226946 2.622093 16 17 16 H 0.000000 17 H 1.763717 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 -1.851292 0.429977 0.002369 2 6 0 -3.089519 -0.452923 0.042380 3 1 0 -3.119905 -1.112726 -0.830055 4 1 0 -3.994059 0.165540 0.043410 5 1 0 -3.091170 -1.073544 0.943648 6 8 0 -0.689908 -0.433627 0.004660 7 6 0 0.503986 0.188083 -0.037312 8 6 0 1.633376 -0.817526 -0.098692 9 6 0 3.003273 -0.160934 0.105743 10 1 0 3.796890 -0.912389 0.040833 11 1 0 3.181168 0.604933 -0.653188 12 1 0 3.059181 0.320770 1.085987 13 1 0 1.587546 -1.313798 -1.076551 14 1 0 1.449256 -1.591632 0.654917 15 8 0 0.636449 1.388601 -0.038558 16 1 0 -1.834111 1.056866 -0.893904 17 1 0 -1.806068 1.096125 0.869153 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8643643 1.2609856 1.1189456 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 311.9345777630 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= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001063 -0.000484 0.001365 Ang= -0.21 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.021862942 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.001549400 -0.000733749 0.003511851 2 6 0.001004222 0.001585469 -0.002624424 3 1 0.000173126 -0.000119413 0.000751187 4 1 0.000123459 0.000217034 -0.000544147 5 1 -0.000209129 0.000063756 0.000674580 6 8 -0.000766156 -0.003123464 0.006196611 7 6 0.003000938 0.004548807 0.001171813 8 6 -0.000895376 0.002212777 -0.005842996 9 6 0.000984555 0.000206597 0.003063981 10 1 -0.000139622 -0.000052404 -0.000428209 11 1 -0.000176349 -0.000111004 -0.000666065 12 1 -0.000199459 0.000075354 -0.000778944 13 1 0.000022437 0.000475685 0.001568597 14 1 0.001142421 -0.000042949 0.001139490 15 8 -0.003323818 -0.006082650 -0.004782504 16 1 0.000876524 0.000216251 -0.001283064 17 1 -0.000068373 0.000663904 -0.001127757 ------------------------------------------------------------------- Cartesian Forces: Max 0.006196611 RMS 0.002164494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008401318 RMS 0.001413899 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= -2.82D-03 DEPred=-3.53D-03 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4356D-01 Trust test= 7.97D-01 RLast= 1.81D-01 DXMaxT set to 5.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00270 0.00369 Eigenvalues --- 0.00374 0.03948 0.05044 0.05124 0.05513 Eigenvalues --- 0.05518 0.05525 0.05560 0.05604 0.09227 Eigenvalues --- 0.10943 0.12745 0.13516 0.15737 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16143 0.21532 Eigenvalues --- 0.22146 0.23942 0.25077 0.26591 0.28319 Eigenvalues --- 0.28571 0.28717 0.33148 0.34697 0.34801 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34840 0.38028 0.82884 RFO step: Lambda=-4.71432920D-04 EMin= 2.36555915D-03 Quartic linear search produced a step of -0.09270. Iteration 1 RMS(Cart)= 0.04686450 RMS(Int)= 0.00109214 Iteration 2 RMS(Cart)= 0.00174314 RMS(Int)= 0.00003381 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00003380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87482 -0.00162 0.00080 -0.00662 -0.00583 2.86899 R2 2.73497 -0.00194 0.00140 -0.00849 -0.00709 2.72788 R3 2.06715 0.00068 -0.00018 0.00207 0.00189 2.06904 R4 2.06760 0.00042 -0.00021 0.00144 0.00123 2.06883 R5 2.06785 0.00040 -0.00018 0.00136 0.00118 2.06904 R6 2.07069 -0.00044 -0.00044 -0.00050 -0.00093 2.06975 R7 2.06790 0.00037 -0.00018 0.00128 0.00110 2.06900 R8 2.54494 0.00563 0.00902 0.00100 0.01002 2.55496 R9 2.86001 0.00319 0.00072 0.00845 0.00916 2.86917 R10 2.28242 0.00840 0.00256 0.00605 0.00861 2.29103 R11 2.89660 -0.00119 0.00100 -0.00513 -0.00413 2.89247 R12 2.07405 0.00037 -0.00049 0.00173 0.00124 2.07529 R13 2.07101 0.00018 -0.00028 0.00094 0.00066 2.07167 R14 2.06899 -0.00001 -0.00021 0.00035 0.00014 2.06914 R15 2.06506 0.00037 -0.00031 0.00139 0.00109 2.06615 R16 2.06668 0.00040 -0.00031 0.00150 0.00119 2.06786 A1 1.88262 -0.00135 -0.00156 -0.00623 -0.00775 1.87487 A2 1.94650 0.00128 -0.00021 0.01065 0.01037 1.95688 A3 1.94567 0.00128 -0.00016 0.01161 0.01138 1.95705 A4 1.90780 -0.00051 -0.00025 -0.00930 -0.00951 1.89828 A5 1.90591 -0.00031 -0.00017 -0.00654 -0.00667 1.89924 A6 1.87500 -0.00042 0.00231 -0.00084 0.00131 1.87631 A7 1.93005 0.00096 -0.00014 0.00693 0.00678 1.93683 A8 1.92235 -0.00097 -0.00228 -0.00425 -0.00651 1.91583 A9 1.93055 0.00083 -0.00017 0.00614 0.00596 1.93650 A10 1.89457 -0.00016 0.00094 -0.00379 -0.00284 1.89174 A11 1.89087 -0.00057 0.00079 -0.00153 -0.00079 1.89008 A12 1.89451 -0.00012 0.00093 -0.00382 -0.00287 1.89163 A13 2.02181 0.00080 -0.00252 0.00449 0.00196 2.02377 A14 1.93486 0.00045 0.00624 -0.00841 -0.00218 1.93268 A15 2.16051 -0.00087 -0.00429 0.00295 -0.00134 2.15917 A16 2.18775 0.00042 -0.00195 0.00539 0.00344 2.19119 A17 1.95723 0.00148 -0.00214 0.01325 0.01106 1.96829 A18 1.88117 -0.00098 0.00074 -0.00837 -0.00766 1.87351 A19 1.89238 -0.00063 0.00045 -0.00115 -0.00081 1.89157 A20 1.92819 0.00040 -0.00016 0.00509 0.00495 1.93314 A21 1.94014 0.00035 -0.00095 0.00948 0.00849 1.94863 A22 1.86111 -0.00079 0.00228 -0.02058 -0.01832 1.84280 A23 1.92400 0.00040 -0.00160 0.00468 0.00308 1.92708 A24 1.93165 0.00053 -0.00036 0.00378 0.00341 1.93506 A25 1.93254 0.00077 -0.00041 0.00514 0.00473 1.93727 A26 1.89847 -0.00045 0.00061 -0.00320 -0.00259 1.89589 A27 1.89483 -0.00058 0.00073 -0.00423 -0.00351 1.89132 A28 1.88123 -0.00072 0.00111 -0.00670 -0.00560 1.87563 D1 -1.04900 -0.00013 -0.00029 -0.00119 -0.00150 -1.05050 D2 3.14010 0.00008 0.00009 0.00183 0.00192 -3.14117 D3 1.04578 0.00032 0.00049 0.00541 0.00591 1.05169 D4 1.04609 -0.00086 -0.00170 -0.01025 -0.01202 1.03407 D5 -1.04799 -0.00065 -0.00132 -0.00722 -0.00860 -1.05659 D6 3.14087 -0.00041 -0.00092 -0.00365 -0.00461 3.13626 D7 -3.14128 0.00035 0.00099 0.00389 0.00492 -3.13636 D8 1.04782 0.00055 0.00137 0.00692 0.00834 1.05616 D9 -1.04650 0.00080 0.00177 0.01049 0.01233 -1.03417 D10 3.13434 -0.00008 -0.00129 0.00084 -0.00044 3.13389 D11 1.01501 -0.00051 0.00003 -0.00280 -0.00277 1.01223 D12 -1.03164 0.00047 -0.00251 0.00729 0.00477 -1.02687 D13 -3.09319 -0.00055 -0.00400 -0.08189 -0.08590 3.10410 D14 0.03649 -0.00052 -0.00334 -0.08818 -0.09152 -0.05503 D15 -2.96236 -0.00014 0.00242 -0.04876 -0.04636 -3.00872 D16 1.19479 -0.00091 0.00346 -0.05780 -0.05431 1.14049 D17 -0.81355 0.00084 0.00014 -0.02878 -0.02866 -0.84221 D18 0.19138 -0.00016 0.00175 -0.04232 -0.04058 0.15080 D19 -1.93465 -0.00092 0.00280 -0.05136 -0.04852 -1.98317 D20 2.34019 0.00083 -0.00052 -0.02234 -0.02287 2.31732 D21 -3.12708 0.00018 -0.00104 0.02013 0.01910 -3.10798 D22 -1.02602 0.00021 -0.00154 0.02164 0.02011 -1.00592 D23 1.05903 0.00015 -0.00066 0.01904 0.01839 1.07742 D24 -1.02815 0.00020 -0.00163 0.02188 0.02027 -1.00789 D25 1.07290 0.00023 -0.00213 0.02339 0.02128 1.09418 D26 -3.12523 0.00016 -0.00125 0.02079 0.01956 -3.10567 D27 1.03445 -0.00031 0.00050 0.00550 0.00598 1.04043 D28 3.13550 -0.00027 0.00001 0.00702 0.00699 -3.14069 D29 -1.06263 -0.00034 0.00088 0.00442 0.00527 -1.05735 Item Value Threshold Converged? Maximum Force 0.008401 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.135815 0.001800 NO RMS Displacement 0.047216 0.001200 NO Predicted change in Energy=-2.740221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023425 0.048998 -0.099959 2 6 0 0.096785 0.125269 1.414554 3 1 0 1.136610 0.118841 1.757337 4 1 0 -0.417280 -0.736161 1.854194 5 1 0 -0.381297 1.038239 1.784222 6 8 0 0.713889 1.202952 -0.624784 7 6 0 0.760880 1.302143 -1.972348 8 6 0 1.464814 2.579919 -2.393067 9 6 0 1.382366 2.833107 -3.900359 10 1 0 1.929977 3.743531 -4.165205 11 1 0 1.806733 1.995094 -4.459893 12 1 0 0.343008 2.950054 -4.222033 13 1 0 2.510862 2.499527 -2.068483 14 1 0 1.041583 3.412710 -1.819337 15 8 0 0.313135 0.463580 -2.724780 16 1 0 0.501242 -0.855250 -0.490861 17 1 0 -1.009032 0.059479 -0.463907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518206 0.000000 3 H 2.166474 1.094887 0.000000 4 H 2.151607 1.095267 1.776228 0.000000 5 H 2.166226 1.094865 1.774840 1.776143 0.000000 6 O 1.443534 2.387701 2.651130 3.344404 2.651391 7 C 2.370665 3.646526 3.930894 4.492791 3.935229 8 C 3.706953 4.732312 4.836370 5.707704 4.820233 9 C 4.903164 6.101918 6.279901 7.006660 6.216633 10 H 5.814700 6.898269 6.988871 7.861960 6.932263 11 H 5.096715 6.397601 6.528656 7.230055 6.685210 12 H 5.050718 6.309607 6.663216 7.147500 6.344663 13 H 4.008431 4.857613 4.710959 5.867801 5.034211 14 H 3.912475 4.707224 4.863250 5.730292 4.544044 15 O 2.673106 4.158768 4.570157 4.789561 4.598214 16 H 1.094887 2.180736 2.531193 2.521339 3.088718 17 H 1.094777 2.180774 3.088888 2.521271 2.531029 6 7 8 9 10 6 O 0.000000 7 C 1.352026 0.000000 8 C 2.363631 1.518301 0.000000 9 C 3.719362 2.539158 1.530631 0.000000 10 H 4.524156 3.483645 2.170448 1.094940 0.000000 11 H 4.065693 2.786014 2.175017 1.093358 1.777375 12 H 4.016232 2.819807 2.177284 1.094265 1.775191 13 H 2.644708 2.122594 1.098195 2.177280 2.506235 14 H 2.533253 2.134643 1.096281 2.186944 2.530174 15 O 2.262136 1.212360 2.432136 2.853050 3.930277 16 H 2.073487 2.629936 4.043172 5.099513 6.057299 17 H 2.074095 2.636702 4.024201 5.022051 5.992464 11 12 13 14 15 11 H 0.000000 12 H 1.763807 0.000000 13 H 2.543441 3.088744 0.000000 14 H 3.093158 2.544603 1.747786 0.000000 15 O 2.754449 2.902621 3.066889 3.169831 0.000000 16 H 5.057864 5.331700 4.216870 4.502477 2.600980 17 H 5.257666 4.930208 4.573637 4.157688 2.650089 16 17 16 H 0.000000 17 H 1.765895 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 -1.855247 0.430434 0.042246 2 6 0 -3.084060 -0.461110 0.031524 3 1 0 -3.127765 -1.057156 -0.885862 4 1 0 -3.988550 0.154029 0.087312 5 1 0 -3.078703 -1.145512 0.886098 6 8 0 -0.697464 -0.428414 -0.033329 7 6 0 0.502113 0.195173 -0.044681 8 6 0 1.633718 -0.816714 -0.072875 9 6 0 3.010562 -0.170859 0.100334 10 1 0 3.798322 -0.928939 0.039989 11 1 0 3.188670 0.580250 -0.673968 12 1 0 3.088942 0.331419 1.069349 13 1 0 1.571824 -1.350473 -1.030635 14 1 0 1.441383 -1.571937 0.698149 15 8 0 0.633944 1.400327 -0.051200 16 1 0 -1.838547 1.119731 -0.808264 17 1 0 -1.789927 1.031745 0.954767 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7886950 1.2597022 1.1161309 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 311.5349944338 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= 3.44D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003999 -0.000339 0.000059 Ang= -0.46 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) = -347.022007260 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.001359756 -0.001320235 0.000841302 2 6 -0.000315842 -0.000166385 -0.000483430 3 1 -0.000069510 -0.000074984 -0.000133532 4 1 -0.000035994 -0.000063709 0.000261190 5 1 -0.000006101 -0.000050187 -0.000045996 6 8 -0.001420181 0.001571251 -0.000225560 7 6 0.001926792 0.000443842 -0.000567017 8 6 0.000418629 -0.000177886 -0.002331170 9 6 -0.000103312 -0.000234323 0.001616850 10 1 -0.000046967 -0.000057975 0.000002644 11 1 0.000073072 -0.000077631 -0.000124847 12 1 -0.000075930 0.000008307 -0.000151234 13 1 0.000127184 0.000033715 0.000441717 14 1 -0.000230007 -0.000085083 0.000213358 15 8 -0.001084082 0.000521740 0.000343875 16 1 -0.000276899 -0.000239656 0.000314927 17 1 -0.000240607 -0.000030800 0.000026922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331170 RMS 0.000687336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001645913 RMS 0.000408142 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.44D-04 DEPred=-2.74D-04 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 9.1416D-01 5.2734D-01 Trust test= 5.27D-01 RLast= 1.76D-01 DXMaxT set to 5.44D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00237 0.00237 0.00272 0.00368 Eigenvalues --- 0.00835 0.03878 0.04677 0.05122 0.05443 Eigenvalues --- 0.05475 0.05485 0.05580 0.05643 0.08464 Eigenvalues --- 0.10954 0.12842 0.13495 0.15292 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16196 0.21257 Eigenvalues --- 0.22135 0.23900 0.25136 0.26341 0.27607 Eigenvalues --- 0.28623 0.28971 0.34058 0.34595 0.34800 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.35047 0.37854 0.81646 RFO step: Lambda=-3.60526984D-04 EMin= 1.97745251D-03 Quartic linear search produced a step of -0.31329. Iteration 1 RMS(Cart)= 0.06270191 RMS(Int)= 0.00182397 Iteration 2 RMS(Cart)= 0.00227753 RMS(Int)= 0.00014240 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00014239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86899 -0.00044 0.00183 -0.00860 -0.00677 2.86222 R2 2.72788 0.00165 0.00222 -0.00690 -0.00468 2.72320 R3 2.06904 -0.00003 -0.00059 0.00232 0.00173 2.07077 R4 2.06883 0.00022 -0.00039 0.00202 0.00163 2.07046 R5 2.06904 -0.00011 -0.00037 0.00136 0.00099 2.07003 R6 2.06975 0.00017 0.00029 -0.00055 -0.00025 2.06950 R7 2.06900 -0.00006 -0.00034 0.00136 0.00101 2.07001 R8 2.55496 0.00061 -0.00314 0.00716 0.00402 2.55898 R9 2.86917 -0.00032 -0.00287 0.00927 0.00640 2.87557 R10 2.29103 -0.00017 -0.00270 0.00771 0.00502 2.29605 R11 2.89247 -0.00138 0.00129 -0.00840 -0.00710 2.88537 R12 2.07529 0.00025 -0.00039 0.00224 0.00185 2.07714 R13 2.07167 0.00014 -0.00021 0.00126 0.00105 2.07272 R14 2.06914 -0.00007 -0.00005 0.00021 0.00017 2.06931 R15 2.06615 0.00015 -0.00034 0.00170 0.00136 2.06751 R16 2.06786 0.00012 -0.00037 0.00179 0.00142 2.06928 A1 1.87487 0.00035 0.00243 -0.00815 -0.00571 1.86916 A2 1.95688 -0.00030 -0.00325 0.01195 0.00868 1.96555 A3 1.95705 -0.00024 -0.00357 0.01215 0.00856 1.96561 A4 1.89828 0.00027 0.00298 -0.00839 -0.00540 1.89288 A5 1.89924 -0.00014 0.00209 -0.00890 -0.00681 1.89243 A6 1.87631 0.00007 -0.00041 0.00017 -0.00028 1.87603 A7 1.93683 -0.00021 -0.00212 0.00744 0.00530 1.94213 A8 1.91583 0.00034 0.00204 -0.00582 -0.00378 1.91205 A9 1.93650 -0.00006 -0.00187 0.00720 0.00532 1.94183 A10 1.89174 -0.00007 0.00089 -0.00413 -0.00324 1.88850 A11 1.89008 0.00011 0.00025 -0.00107 -0.00084 1.88924 A12 1.89163 -0.00011 0.00090 -0.00405 -0.00314 1.88849 A13 2.02377 0.00032 -0.00062 0.00247 0.00185 2.02562 A14 1.93268 0.00089 0.00068 -0.00339 -0.00340 1.92929 A15 2.15917 -0.00079 0.00042 -0.00151 -0.00178 2.15739 A16 2.19119 -0.00010 -0.00108 0.00598 0.00421 2.19539 A17 1.96829 -0.00011 -0.00346 0.01371 0.01021 1.97850 A18 1.87351 -0.00003 0.00240 -0.00944 -0.00709 1.86642 A19 1.89157 -0.00023 0.00025 -0.00384 -0.00365 1.88792 A20 1.93314 0.00026 -0.00155 0.00841 0.00687 1.94002 A21 1.94863 0.00019 -0.00266 0.01098 0.00832 1.95695 A22 1.84280 -0.00010 0.00574 -0.02312 -0.01741 1.82538 A23 1.92708 -0.00002 -0.00097 0.00389 0.00291 1.92999 A24 1.93506 0.00005 -0.00107 0.00462 0.00355 1.93861 A25 1.93727 0.00016 -0.00148 0.00677 0.00528 1.94255 A26 1.89589 -0.00004 0.00081 -0.00372 -0.00291 1.89298 A27 1.89132 -0.00007 0.00110 -0.00479 -0.00370 1.88762 A28 1.87563 -0.00009 0.00176 -0.00746 -0.00571 1.86992 D1 -1.05050 -0.00015 0.00047 -0.00570 -0.00524 -1.05574 D2 -3.14117 -0.00014 -0.00060 -0.00150 -0.00210 3.13991 D3 1.05169 -0.00019 -0.00185 0.00274 0.00089 1.05258 D4 1.03407 0.00023 0.00377 -0.01422 -0.01048 1.02359 D5 -1.05659 0.00023 0.00269 -0.01003 -0.00735 -1.06394 D6 3.13626 0.00018 0.00144 -0.00578 -0.00435 3.13192 D7 -3.13636 -0.00007 -0.00154 0.00334 0.00180 -3.13456 D8 1.05616 -0.00006 -0.00261 0.00753 0.00493 1.06109 D9 -1.03417 -0.00011 -0.00386 0.01178 0.00793 -1.02624 D10 3.13389 0.00015 0.00014 0.01427 0.01441 -3.13489 D11 1.01223 0.00015 0.00087 0.00956 0.01044 1.02267 D12 -1.02687 0.00000 -0.00150 0.01892 0.01743 -1.00944 D13 3.10410 0.00118 0.02691 0.07580 0.10283 -3.07625 D14 -0.05503 0.00151 0.02867 0.14002 0.16857 0.11354 D15 -3.00872 0.00016 0.01453 -0.02971 -0.01516 -3.02388 D16 1.14049 -0.00009 0.01701 -0.04243 -0.02536 1.11513 D17 -0.84221 0.00016 0.00898 -0.00903 -0.00006 -0.84226 D18 0.15080 -0.00018 0.01271 -0.09527 -0.08258 0.06822 D19 -1.98317 -0.00042 0.01520 -0.10799 -0.09278 -2.07595 D20 2.31732 -0.00017 0.00717 -0.07458 -0.06748 2.24984 D21 -3.10798 -0.00010 -0.00598 0.01466 0.00868 -3.09930 D22 -1.00592 -0.00014 -0.00630 0.01560 0.00930 -0.99662 D23 1.07742 -0.00011 -0.00576 0.01369 0.00793 1.08535 D24 -1.00789 -0.00003 -0.00635 0.01790 0.01157 -0.99632 D25 1.09418 -0.00006 -0.00667 0.01884 0.01219 1.10637 D26 -3.10567 -0.00003 -0.00613 0.01693 0.01082 -3.09485 D27 1.04043 0.00013 -0.00187 0.00141 -0.00048 1.03995 D28 -3.14069 0.00010 -0.00219 0.00234 0.00013 -3.14056 D29 -1.05735 0.00013 -0.00165 0.00043 -0.00124 -1.05859 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.292836 0.001800 NO RMS Displacement 0.062714 0.001200 NO Predicted change in Energy=-2.285945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046629 0.029070 -0.096675 2 6 0 0.102156 0.133036 1.413353 3 1 0 1.136063 0.196324 1.769665 4 1 0 -0.359580 -0.754356 1.859055 5 1 0 -0.438446 1.016145 1.770804 6 8 0 0.663261 1.219043 -0.626178 7 6 0 0.703829 1.317748 -1.976119 8 6 0 1.458774 2.569979 -2.397439 9 6 0 1.404242 2.832821 -3.900529 10 1 0 1.995804 3.717522 -4.158304 11 1 0 1.793885 1.979458 -4.463520 12 1 0 0.376018 2.999738 -4.238094 13 1 0 2.495686 2.449838 -2.053113 14 1 0 1.070778 3.415173 -1.815927 15 8 0 0.158173 0.531474 -2.724647 16 1 0 0.589442 -0.842544 -0.479336 17 1 0 -0.979011 -0.028437 -0.477707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514621 0.000000 3 H 2.167502 1.095412 0.000000 4 H 2.145610 1.095132 1.774466 0.000000 5 H 2.167277 1.095401 1.775158 1.774452 0.000000 6 O 1.441056 2.377801 2.647558 3.334200 2.645836 7 C 2.371690 3.640614 3.933868 4.486982 3.928764 8 C 3.707275 4.722419 4.806573 5.698715 4.836124 9 C 4.916650 6.100952 6.258925 7.010829 6.233766 10 H 5.822439 6.890414 6.948296 7.858380 6.955382 11 H 5.091783 6.388181 6.516509 7.217070 6.691642 12 H 5.107320 6.342857 6.673078 7.197885 6.380035 13 H 3.960511 4.807592 4.641178 5.807276 5.028613 14 H 3.933243 4.705199 4.818892 5.739023 4.571404 15 O 2.677889 4.157515 4.611663 4.788711 4.560695 16 H 1.095804 2.184371 2.536936 2.525172 3.094254 17 H 1.095641 2.184286 3.094308 2.524106 2.537551 6 7 8 9 10 6 O 0.000000 7 C 1.354152 0.000000 8 C 2.365425 1.521688 0.000000 9 C 3.724877 2.547426 1.526873 0.000000 10 H 4.527028 3.491425 2.169309 1.095029 0.000000 11 H 4.072067 2.795218 2.174788 1.094079 1.776174 12 H 4.037242 2.837796 2.178317 1.095014 1.773496 13 H 2.628456 2.120921 1.099173 2.179650 2.507735 14 H 2.530723 2.135300 1.096836 2.189954 2.536498 15 O 2.265267 1.215015 2.440109 2.869074 3.947552 16 H 2.068127 2.630647 4.010009 5.086921 6.025517 17 H 2.067681 2.624767 4.047213 5.057905 6.035605 11 12 13 14 15 11 H 0.000000 12 H 1.761288 0.000000 13 H 2.554181 3.093465 0.000000 14 H 3.097404 2.553854 1.737380 0.000000 15 O 2.792112 2.903500 3.097587 3.158218 0.000000 16 H 5.028727 5.379307 4.117076 4.488464 2.667459 17 H 5.254265 5.014624 4.549425 4.225035 2.579811 16 17 16 H 0.000000 17 H 1.767150 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 -1.860636 0.429773 -0.035847 2 6 0 -3.077097 -0.469463 0.039463 3 1 0 -3.103543 -1.173432 -0.799380 4 1 0 -3.986231 0.140035 0.003365 5 1 0 -3.088100 -1.045518 0.971097 6 8 0 -0.699858 -0.422489 0.017900 7 6 0 0.500191 0.203139 -0.029009 8 6 0 1.631754 -0.813870 -0.057208 9 6 0 3.017036 -0.181487 0.054258 10 1 0 3.796503 -0.947575 -0.013781 11 1 0 3.180479 0.550712 -0.742095 12 1 0 3.138440 0.345086 1.006644 13 1 0 1.528931 -1.381476 -0.992853 14 1 0 1.449127 -1.550774 0.734416 15 8 0 0.630826 1.410678 0.003303 16 1 0 -1.822287 1.009938 -0.964677 17 1 0 -1.808540 1.138933 0.797704 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7493054 1.2600693 1.1144804 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 311.3795562886 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= 3.48D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.011067 -0.000216 -0.000069 Ang= 1.27 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) = -347.021667857 A.U. after 12 cycles NFock= 12 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 -0.001740554 0.000942156 -0.001908665 2 6 -0.000680401 -0.001892633 0.002074682 3 1 -0.000237622 0.000059628 -0.000715315 4 1 -0.000116589 -0.000211440 0.000719162 5 1 0.000131234 -0.000189151 -0.000782768 6 8 0.005386054 0.000557297 -0.003301983 7 6 -0.008719899 0.004554707 -0.001978287 8 6 0.002789315 -0.002841798 0.001525725 9 6 -0.001062218 -0.000288564 -0.000669621 10 1 0.000084646 -0.000082702 0.000338931 11 1 0.000247035 0.000007390 0.000367458 12 1 0.000102694 -0.000108476 0.000585678 13 1 0.000233619 -0.000070622 -0.000913679 14 1 -0.001493414 -0.000211688 -0.000615230 15 8 0.005523836 0.001197734 0.002705026 16 1 -0.000558812 -0.000530693 0.001191924 17 1 0.000111075 -0.000891145 0.001376962 ------------------------------------------------------------------- Cartesian Forces: Max 0.008719899 RMS 0.002108364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004922642 RMS 0.001182549 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= 3.39D-04 DEPred=-2.29D-04 R=-1.48D+00 Trust test=-1.48D+00 RLast= 2.50D-01 DXMaxT set to 2.72D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72186. Iteration 1 RMS(Cart)= 0.04522731 RMS(Int)= 0.00094766 Iteration 2 RMS(Cart)= 0.00119065 RMS(Int)= 0.00002894 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 0.00110 0.00489 0.00000 0.00489 2.86711 R2 2.72320 0.00429 0.00338 0.00000 0.00338 2.72658 R3 2.07077 -0.00027 -0.00125 0.00000 -0.00125 2.06952 R4 2.07046 -0.00054 -0.00118 0.00000 -0.00118 2.06928 R5 2.07003 -0.00046 -0.00072 0.00000 -0.00072 2.06931 R6 2.06950 0.00051 0.00018 0.00000 0.00018 2.06968 R7 2.07001 -0.00047 -0.00073 0.00000 -0.00073 2.06928 R8 2.55898 -0.00126 -0.00290 0.00000 -0.00290 2.55608 R9 2.87557 -0.00268 -0.00462 0.00000 -0.00462 2.87095 R10 2.29605 -0.00492 -0.00362 0.00000 -0.00362 2.29242 R11 2.88537 -0.00067 0.00513 0.00000 0.00513 2.89050 R12 2.07714 -0.00006 -0.00133 0.00000 -0.00133 2.07580 R13 2.07272 0.00004 -0.00076 0.00000 -0.00076 2.07196 R14 2.06931 -0.00010 -0.00012 0.00000 -0.00012 2.06918 R15 2.06751 -0.00011 -0.00098 0.00000 -0.00098 2.06653 R16 2.06928 -0.00030 -0.00102 0.00000 -0.00102 2.06826 A1 1.86916 0.00167 0.00412 0.00000 0.00412 1.87328 A2 1.96555 -0.00147 -0.00626 0.00000 -0.00626 1.95930 A3 1.96561 -0.00138 -0.00618 0.00000 -0.00617 1.95944 A4 1.89288 0.00027 0.00390 0.00000 0.00389 1.89678 A5 1.89243 0.00046 0.00491 0.00000 0.00491 1.89734 A6 1.87603 0.00055 0.00020 0.00000 0.00022 1.87625 A7 1.94213 -0.00086 -0.00383 0.00000 -0.00383 1.93830 A8 1.91205 0.00118 0.00273 0.00000 0.00273 1.91478 A9 1.94183 -0.00101 -0.00384 0.00000 -0.00384 1.93799 A10 1.88850 0.00002 0.00234 0.00000 0.00234 1.89084 A11 1.88924 0.00066 0.00061 0.00000 0.00061 1.88985 A12 1.88849 0.00004 0.00227 0.00000 0.00227 1.89076 A13 2.02562 0.00008 -0.00134 0.00000 -0.00134 2.02429 A14 1.92929 0.00143 0.00245 0.00000 0.00259 1.93188 A15 2.15739 -0.00041 0.00128 0.00000 0.00142 2.15881 A16 2.19539 -0.00089 -0.00304 0.00000 -0.00290 2.19250 A17 1.97850 -0.00136 -0.00737 0.00000 -0.00736 1.97114 A18 1.86642 0.00115 0.00511 0.00000 0.00513 1.87155 A19 1.88792 -0.00003 0.00264 0.00000 0.00266 1.89058 A20 1.94002 -0.00018 -0.00496 0.00000 -0.00496 1.93505 A21 1.95695 0.00007 -0.00601 0.00000 -0.00600 1.95095 A22 1.82538 0.00056 0.01257 0.00000 0.01258 1.83796 A23 1.92999 -0.00031 -0.00210 0.00000 -0.00210 1.92789 A24 1.93861 -0.00032 -0.00256 0.00000 -0.00256 1.93605 A25 1.94255 -0.00057 -0.00381 0.00000 -0.00381 1.93874 A26 1.89298 0.00027 0.00210 0.00000 0.00210 1.89508 A27 1.88762 0.00047 0.00267 0.00000 0.00267 1.89029 A28 1.86992 0.00053 0.00412 0.00000 0.00412 1.87404 D1 -1.05574 0.00034 0.00378 0.00000 0.00378 -1.05196 D2 3.13991 0.00009 0.00152 0.00000 0.00152 3.14143 D3 1.05258 -0.00010 -0.00065 0.00000 -0.00065 1.05194 D4 1.02359 0.00090 0.00756 0.00000 0.00757 1.03116 D5 -1.06394 0.00064 0.00530 0.00000 0.00531 -1.05863 D6 3.13192 0.00046 0.00314 0.00000 0.00314 3.13506 D7 -3.13456 -0.00051 -0.00130 0.00000 -0.00131 -3.13586 D8 1.06109 -0.00076 -0.00356 0.00000 -0.00357 1.05753 D9 -1.02624 -0.00095 -0.00573 0.00000 -0.00573 -1.03197 D10 -3.13489 -0.00020 -0.01040 0.00000 -0.01040 3.13790 D11 1.02267 0.00043 -0.00753 0.00000 -0.00753 1.01514 D12 -1.00944 -0.00061 -0.01258 0.00000 -0.01258 -1.02202 D13 -3.07625 -0.00029 -0.07423 0.00000 -0.07425 3.13268 D14 0.11354 -0.00309 -0.12168 0.00000 -0.12166 -0.00812 D15 -3.02388 -0.00127 0.01094 0.00000 0.01094 -3.01294 D16 1.11513 -0.00099 0.01831 0.00000 0.01829 1.13342 D17 -0.84226 -0.00217 0.00004 0.00000 0.00004 -0.84222 D18 0.06822 0.00162 0.05961 0.00000 0.05962 0.12784 D19 -2.07595 0.00190 0.06697 0.00000 0.06697 -2.00898 D20 2.24984 0.00072 0.04871 0.00000 0.04872 2.29857 D21 -3.09930 -0.00048 -0.00627 0.00000 -0.00627 -3.10557 D22 -0.99662 -0.00057 -0.00671 0.00000 -0.00671 -1.00333 D23 1.08535 -0.00049 -0.00572 0.00000 -0.00572 1.07963 D24 -0.99632 -0.00008 -0.00835 0.00000 -0.00836 -1.00467 D25 1.10637 -0.00017 -0.00880 0.00000 -0.00880 1.09757 D26 -3.09485 -0.00009 -0.00781 0.00000 -0.00781 -3.10267 D27 1.03995 0.00055 0.00035 0.00000 0.00035 1.04030 D28 -3.14056 0.00046 -0.00010 0.00000 -0.00009 -3.14065 D29 -1.05859 0.00054 0.00089 0.00000 0.00090 -1.05769 Item Value Threshold Converged? Maximum Force 0.004923 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.210671 0.001800 NO RMS Displacement 0.045279 0.001200 NO Predicted change in Energy=-5.469309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029663 0.043147 -0.098933 2 6 0 0.098301 0.127428 1.414377 3 1 0 1.136947 0.140431 1.760993 4 1 0 -0.401383 -0.741502 1.855743 5 1 0 -0.397356 1.032573 1.780564 6 8 0 0.699844 1.207539 -0.625099 7 6 0 0.745110 1.306548 -1.973328 8 6 0 1.463300 2.577386 -2.394365 9 6 0 1.388542 2.833288 -3.900538 10 1 0 1.948494 3.736746 -4.163531 11 1 0 1.803298 1.990796 -4.460943 12 1 0 0.352011 2.964155 -4.226652 13 1 0 2.507004 2.485931 -2.064292 14 1 0 1.049851 3.413852 -1.818556 15 8 0 0.269655 0.481581 -2.724980 16 1 0 0.525777 -0.852539 -0.487462 17 1 0 -1.001355 0.034670 -0.467706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517209 0.000000 3 H 2.166764 1.095033 0.000000 4 H 2.149938 1.095229 1.775738 0.000000 5 H 2.166522 1.095014 1.774933 1.775672 0.000000 6 O 1.442845 2.384944 2.650134 3.341562 2.649844 7 C 2.370950 3.644891 3.931732 4.491184 3.933446 8 C 3.707653 4.729909 4.828277 5.705741 4.824782 9 C 4.907509 6.102027 6.274370 7.008404 6.221490 10 H 5.817693 6.896627 6.977971 7.861825 6.938864 11 H 5.095709 6.395197 6.525363 7.226797 6.687113 12 H 5.066978 6.319225 6.666441 7.162055 6.354464 13 H 3.995879 4.844123 4.691613 5.851642 5.032939 14 H 3.919125 4.707217 4.851396 5.733544 4.551765 15 O 2.673190 4.158013 4.581761 4.788450 4.587856 16 H 1.095142 2.181757 2.532798 2.522412 3.090269 17 H 1.095017 2.181761 3.090407 2.522067 2.532853 6 7 8 9 10 6 O 0.000000 7 C 1.352617 0.000000 8 C 2.364244 1.519243 0.000000 9 C 3.721004 2.541472 1.529586 0.000000 10 H 4.525099 3.485827 2.170133 1.094965 0.000000 11 H 4.067530 2.788581 2.174955 1.093558 1.777042 12 H 4.022173 2.824829 2.177574 1.094473 1.774722 13 H 2.640339 2.122143 1.098467 2.177939 2.506647 14 H 2.532718 2.134842 1.096435 2.187788 2.531942 15 O 2.263091 1.213099 2.434439 2.857336 3.934975 16 H 2.071995 2.630125 4.034800 5.096938 6.049723 17 H 2.072310 2.633383 4.031370 5.032714 6.005505 11 12 13 14 15 11 H 0.000000 12 H 1.763109 0.000000 13 H 2.546428 3.090064 0.000000 14 H 3.094346 2.547181 1.744912 0.000000 15 O 2.764662 2.902581 3.075656 3.166784 0.000000 16 H 5.050263 5.345923 4.190111 4.499839 2.617626 17 H 5.257228 4.954105 4.567969 4.177452 2.628780 16 17 16 H 0.000000 17 H 1.766256 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 -1.856993 0.431121 0.020591 2 6 0 -3.082179 -0.463683 0.033636 3 1 0 -3.121003 -1.090697 -0.863272 4 1 0 -3.988163 0.150979 0.063831 5 1 0 -3.081107 -1.118898 0.910988 6 8 0 -0.698090 -0.427471 -0.018977 7 6 0 0.501580 0.196959 -0.040260 8 6 0 1.633484 -0.816005 -0.068508 9 6 0 3.012697 -0.173278 0.087402 10 1 0 3.798434 -0.933309 0.024811 11 1 0 3.186500 0.572675 -0.693121 12 1 0 3.102982 0.335876 1.052017 13 1 0 1.560277 -1.359317 -1.020392 14 1 0 1.444086 -1.566243 0.708307 15 8 0 0.632644 1.402949 -0.035991 16 1 0 -1.834542 1.091040 -0.853101 17 1 0 -1.795428 1.063388 0.912505 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7818923 1.2597779 1.1155123 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 311.4932725786 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= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003081 -0.000064 -0.000055 Ang= 0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.008003 0.000152 0.000014 Ang= -0.92 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) = -347.022068341 A.U. after 8 cycles NFock= 8 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 0.000521827 -0.000629417 0.000063705 2 6 -0.000426195 -0.000637499 0.000210065 3 1 -0.000115745 -0.000032755 -0.000288015 4 1 -0.000060605 -0.000104206 0.000383843 5 1 0.000031706 -0.000086755 -0.000243055 6 8 0.000510765 0.001278331 -0.001153594 7 6 -0.001071279 0.001436002 -0.000958845 8 6 0.001113759 -0.000899315 -0.001228938 9 6 -0.000380749 -0.000269833 0.000992590 10 1 -0.000008662 -0.000063826 0.000099260 11 1 0.000120472 -0.000051886 0.000010766 12 1 -0.000022116 -0.000023350 0.000053714 13 1 0.000152453 0.000009159 0.000066757 14 1 -0.000576833 -0.000130365 -0.000017802 15 8 0.000724873 0.000812802 0.001077037 16 1 -0.000370843 -0.000317854 0.000540609 17 1 -0.000142828 -0.000289234 0.000391905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436002 RMS 0.000582366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344826 RMS 0.000477936 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00237 0.00237 0.00342 0.00370 Eigenvalues --- 0.02711 0.03899 0.04880 0.05168 0.05425 Eigenvalues --- 0.05462 0.05474 0.05587 0.05777 0.08589 Eigenvalues --- 0.11188 0.12904 0.13489 0.15394 0.15996 Eigenvalues --- 0.16000 0.16003 0.16007 0.16337 0.21476 Eigenvalues --- 0.22324 0.23900 0.25014 0.26224 0.27305 Eigenvalues --- 0.28614 0.29056 0.34552 0.34667 0.34793 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34830 0.36225 0.37441 0.84510 RFO step: Lambda=-2.79324903D-04 EMin= 1.70137903D-03 Quartic linear search produced a step of 0.01354. Iteration 1 RMS(Cart)= 0.09673371 RMS(Int)= 0.00345825 Iteration 2 RMS(Cart)= 0.00804148 RMS(Int)= 0.00059100 Iteration 3 RMS(Cart)= 0.00001724 RMS(Int)= 0.00059092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86711 -0.00001 -0.00003 -0.00539 -0.00541 2.86170 R2 2.72658 0.00234 -0.00002 0.00085 0.00083 2.72741 R3 2.06952 -0.00010 0.00001 0.00127 0.00128 2.07080 R4 2.06928 0.00000 0.00001 0.00122 0.00123 2.07051 R5 2.06931 -0.00020 0.00000 0.00042 0.00043 2.06974 R6 2.06968 0.00027 0.00000 0.00016 0.00016 2.06984 R7 2.06928 -0.00017 0.00000 0.00048 0.00049 2.06977 R8 2.55608 -0.00004 0.00002 0.00544 0.00545 2.56153 R9 2.87095 -0.00100 0.00002 0.00315 0.00317 2.87412 R10 2.29242 -0.00150 0.00002 0.00336 0.00337 2.29580 R11 2.89050 -0.00119 -0.00003 -0.00814 -0.00817 2.88233 R12 2.07580 0.00016 0.00001 0.00169 0.00170 2.07750 R13 2.07196 0.00011 0.00000 0.00101 0.00102 2.07298 R14 2.06918 -0.00008 0.00000 -0.00004 -0.00004 2.06915 R15 2.06653 0.00008 0.00001 0.00118 0.00119 2.06771 R16 2.06826 0.00000 0.00001 0.00107 0.00107 2.06933 A1 1.87328 0.00071 -0.00002 -0.00260 -0.00262 1.87067 A2 1.95930 -0.00061 0.00003 0.00415 0.00417 1.96347 A3 1.95944 -0.00055 0.00003 0.00404 0.00406 1.96350 A4 1.89678 0.00027 -0.00002 -0.00154 -0.00156 1.89522 A5 1.89734 0.00004 -0.00003 -0.00382 -0.00384 1.89350 A6 1.87625 0.00018 0.00000 -0.00063 -0.00065 1.87560 A7 1.93830 -0.00038 0.00002 0.00281 0.00282 1.94113 A8 1.91478 0.00056 -0.00001 -0.00130 -0.00131 1.91347 A9 1.93799 -0.00031 0.00002 0.00291 0.00292 1.94091 A10 1.89084 -0.00005 -0.00001 -0.00226 -0.00227 1.88857 A11 1.88985 0.00025 0.00000 -0.00018 -0.00019 1.88966 A12 1.89076 -0.00007 -0.00001 -0.00221 -0.00222 1.88854 A13 2.02429 0.00016 0.00001 0.00081 0.00082 2.02510 A14 1.93188 0.00103 -0.00001 0.00164 -0.00126 1.93062 A15 2.15881 -0.00073 0.00000 -0.00418 -0.00708 2.15173 A16 2.19250 -0.00030 0.00002 0.00264 -0.00026 2.19223 A17 1.97114 -0.00048 0.00004 0.00585 0.00587 1.97702 A18 1.87155 0.00031 -0.00003 -0.00307 -0.00315 1.86840 A19 1.89058 -0.00017 -0.00001 -0.00631 -0.00635 1.88422 A20 1.93505 0.00015 0.00003 0.00757 0.00759 1.94264 A21 1.95095 0.00016 0.00003 0.00576 0.00581 1.95676 A22 1.83796 0.00007 -0.00007 -0.01155 -0.01165 1.82632 A23 1.92789 -0.00011 0.00001 0.00138 0.00139 1.92928 A24 1.93605 -0.00005 0.00001 0.00267 0.00268 1.93873 A25 1.93874 -0.00004 0.00002 0.00420 0.00422 1.94296 A26 1.89508 0.00005 -0.00001 -0.00230 -0.00231 1.89277 A27 1.89029 0.00008 -0.00001 -0.00245 -0.00246 1.88783 A28 1.87404 0.00008 -0.00002 -0.00389 -0.00392 1.87012 D1 -1.05196 -0.00001 -0.00002 -0.00418 -0.00420 -1.05616 D2 3.14143 -0.00008 -0.00001 -0.00231 -0.00232 3.13912 D3 1.05194 -0.00016 0.00000 -0.00056 -0.00055 1.05139 D4 1.03116 0.00041 -0.00004 -0.00531 -0.00536 1.02580 D5 -1.05863 0.00034 -0.00003 -0.00344 -0.00347 -1.06210 D6 3.13506 0.00026 -0.00002 -0.00169 -0.00171 3.13335 D7 -3.13586 -0.00019 0.00001 -0.00018 -0.00017 -3.13604 D8 1.05753 -0.00026 0.00002 0.00169 0.00172 1.05924 D9 -1.03197 -0.00034 0.00003 0.00344 0.00348 -1.02849 D10 3.13790 0.00005 0.00005 0.01038 0.01043 -3.13485 D11 1.01514 0.00022 0.00004 0.00781 0.00785 1.02299 D12 -1.02202 -0.00017 0.00007 0.01150 0.01157 -1.01045 D13 3.13268 0.00077 0.00039 0.18315 0.18321 -2.96730 D14 -0.00812 0.00021 0.00064 0.04786 0.04882 0.04070 D15 -3.01294 -0.00024 -0.00006 -0.11980 -0.11984 -3.13278 D16 1.13342 -0.00034 -0.00010 -0.13091 -0.13096 1.00245 D17 -0.84222 -0.00049 0.00000 -0.11301 -0.11302 -0.95524 D18 0.12784 0.00032 -0.00031 0.01867 0.01835 0.14619 D19 -2.00898 0.00023 -0.00035 0.00757 0.00723 -2.00175 D20 2.29857 0.00007 -0.00025 0.02547 0.02517 2.32374 D21 -3.10557 -0.00021 0.00003 -0.00180 -0.00177 -3.10734 D22 -1.00333 -0.00026 0.00003 -0.00202 -0.00199 -1.00532 D23 1.07963 -0.00022 0.00003 -0.00240 -0.00238 1.07725 D24 -1.00467 -0.00004 0.00004 0.00369 0.00375 -1.00092 D25 1.09757 -0.00009 0.00005 0.00347 0.00353 1.10110 D26 -3.10267 -0.00005 0.00004 0.00309 0.00315 -3.09952 D27 1.04030 0.00025 0.00000 -0.00220 -0.00221 1.03809 D28 -3.14065 0.00020 0.00000 -0.00242 -0.00243 3.14011 D29 -1.05769 0.00024 0.00000 -0.00280 -0.00281 -1.06050 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.299506 0.001800 NO RMS Displacement 0.096646 0.001200 NO Predicted change in Energy=-1.484602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037081 0.039413 -0.098039 2 6 0 0.135399 0.109570 1.411481 3 1 0 1.177214 0.200112 1.737084 4 1 0 -0.282229 -0.802971 1.850306 5 1 0 -0.423105 0.965386 1.805530 6 8 0 0.596462 1.263623 -0.619072 7 6 0 0.590876 1.393207 -1.968355 8 6 0 1.418666 2.595939 -2.394267 9 6 0 1.443621 2.805994 -3.904792 10 1 0 2.078297 3.659910 -4.163476 11 1 0 1.828506 1.920175 -4.419021 12 1 0 0.439065 2.996071 -4.297030 13 1 0 2.432092 2.447546 -1.994827 14 1 0 1.036597 3.475329 -1.861307 15 8 0 0.111163 0.564257 -2.715792 16 1 0 0.595910 -0.805561 -0.515831 17 1 0 -0.997913 -0.045969 -0.447301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514345 0.000000 3 H 2.166426 1.095260 0.000000 4 H 2.146536 1.095313 1.774533 0.000000 5 H 2.166281 1.095273 1.775204 1.774525 0.000000 6 O 1.443285 2.380664 2.649490 3.337773 2.647103 7 C 2.374348 3.643964 3.936692 4.490844 3.931080 8 C 3.703683 4.723614 4.781877 5.697546 4.867147 9 C 4.911588 6.102860 6.220318 7.008875 6.283333 10 H 5.813978 6.889116 6.899185 7.852067 7.010456 11 H 5.041563 6.335587 6.424985 7.153683 6.687781 12 H 5.151208 6.403998 6.691246 7.262418 6.489087 13 H 3.890114 4.726930 4.533524 5.720004 4.979122 14 H 3.989194 4.780338 4.867775 5.815429 4.677203 15 O 2.670876 4.152314 4.593165 4.782606 4.570415 16 H 1.095820 2.182675 2.534742 2.523834 3.092469 17 H 1.095667 2.182580 3.092453 2.522746 2.535446 6 7 8 9 10 6 O 0.000000 7 C 1.355503 0.000000 8 C 2.366940 1.520921 0.000000 9 C 3.727270 2.544195 1.525264 0.000000 10 H 4.527784 3.488398 2.167313 1.094945 0.000000 11 H 4.048285 2.795566 2.173535 1.094186 1.776057 12 H 4.068602 2.831068 2.177207 1.095040 1.773584 13 H 2.581456 2.121888 1.099366 2.180258 2.509589 14 H 2.574590 2.131985 1.096974 2.188495 2.533613 15 O 2.262932 1.214885 2.437349 2.866103 3.943155 16 H 2.071758 2.635229 3.971858 5.024639 5.953421 17 H 2.070403 2.628514 4.075563 5.103825 6.083302 11 12 13 14 15 11 H 0.000000 12 H 1.761528 0.000000 13 H 2.553264 3.094054 0.000000 14 H 3.096374 2.553327 1.738267 0.000000 15 O 2.772863 2.919169 3.074619 3.171894 0.000000 16 H 4.917705 5.364184 4.017674 4.508939 2.636515 17 H 5.256323 5.112663 4.514133 4.305599 2.597783 16 17 16 H 0.000000 17 H 1.766904 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 -1.856898 0.428546 -0.053035 2 6 0 -3.078823 -0.465088 -0.013576 3 1 0 -3.066158 -1.190375 -0.834181 4 1 0 -3.983800 0.144441 -0.109496 5 1 0 -3.136118 -1.016399 0.931092 6 8 0 -0.700356 -0.424513 0.080276 7 6 0 0.502897 0.199624 0.075376 8 6 0 1.631831 -0.814544 -0.025481 9 6 0 3.017199 -0.176435 -0.023595 10 1 0 3.792760 -0.941624 -0.132659 11 1 0 3.121106 0.541134 -0.843072 12 1 0 3.203507 0.368113 0.908000 13 1 0 1.461381 -1.396544 -0.942448 14 1 0 1.509659 -1.538788 0.789317 15 8 0 0.627873 1.406182 0.007959 16 1 0 -1.774249 0.984585 -0.993678 17 1 0 -1.845460 1.159485 0.763105 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7751384 1.2599934 1.1152811 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 311.4284989728 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= 3.58D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011616 -0.000419 -0.000027 Ang= 1.33 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) = -347.021000132 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 -0.002479188 0.001717038 -0.002169206 2 6 -0.000504806 -0.001439456 0.002071380 3 1 -0.000176812 0.000091883 -0.000539397 4 1 -0.000018329 -0.000187578 0.000495196 5 1 0.000124690 -0.000125121 -0.000621974 6 8 -0.000787174 0.003782372 -0.002696864 7 6 0.012702953 -0.010816790 -0.001179472 8 6 -0.004149982 0.001981268 0.002667811 9 6 -0.001034718 0.000178786 -0.001420861 10 1 0.000046051 0.000020817 0.000211746 11 1 0.000137279 0.000023719 0.000525713 12 1 0.000135137 -0.000013223 0.000465114 13 1 -0.000957780 -0.001373008 -0.000677738 14 1 -0.000438532 0.001216579 -0.000999713 15 8 -0.002667161 0.005968090 0.001928401 16 1 -0.000216457 -0.000072160 0.000645760 17 1 0.000284830 -0.000953214 0.001294104 ------------------------------------------------------------------- Cartesian Forces: Max 0.012702953 RMS 0.002838417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005171993 RMS 0.001395483 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 DE= 1.07D-03 DEPred=-1.48D-04 R=-7.20D+00 Trust test=-7.20D+00 RLast= 2.87D-01 DXMaxT set to 1.36D-01 ITU= -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89692. Iteration 1 RMS(Cart)= 0.08599036 RMS(Int)= 0.00268573 Iteration 2 RMS(Cart)= 0.00648436 RMS(Int)= 0.00005493 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00005454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 0.00128 0.00485 0.00000 0.00485 2.86655 R2 2.72741 0.00241 -0.00075 0.00000 -0.00075 2.72667 R3 2.07080 -0.00030 -0.00115 0.00000 -0.00115 2.06965 R4 2.07051 -0.00061 -0.00110 0.00000 -0.00110 2.06941 R5 2.06974 -0.00032 -0.00038 0.00000 -0.00038 2.06936 R6 2.06984 0.00036 -0.00014 0.00000 -0.00014 2.06970 R7 2.06977 -0.00038 -0.00044 0.00000 -0.00044 2.06933 R8 2.56153 -0.00180 -0.00489 0.00000 -0.00489 2.55664 R9 2.87412 -0.00201 -0.00284 0.00000 -0.00284 2.87128 R10 2.29580 -0.00421 -0.00303 0.00000 -0.00303 2.29277 R11 2.88233 0.00023 0.00732 0.00000 0.00732 2.88966 R12 2.07750 -0.00094 -0.00152 0.00000 -0.00152 2.07598 R13 2.07298 0.00064 -0.00091 0.00000 -0.00091 2.07207 R14 2.06915 -0.00001 0.00003 0.00000 0.00003 2.06918 R15 2.06771 -0.00022 -0.00106 0.00000 -0.00106 2.06665 R16 2.06933 -0.00030 -0.00096 0.00000 -0.00096 2.06837 A1 1.87067 0.00125 0.00235 0.00000 0.00235 1.87301 A2 1.96347 -0.00082 -0.00374 0.00000 -0.00374 1.95973 A3 1.96350 -0.00125 -0.00364 0.00000 -0.00364 1.95986 A4 1.89522 -0.00023 0.00140 0.00000 0.00140 1.89661 A5 1.89350 0.00073 0.00344 0.00000 0.00344 1.89695 A6 1.87560 0.00040 0.00059 0.00000 0.00059 1.87619 A7 1.94113 -0.00066 -0.00253 0.00000 -0.00253 1.93860 A8 1.91347 0.00085 0.00117 0.00000 0.00117 1.91465 A9 1.94091 -0.00077 -0.00262 0.00000 -0.00262 1.93829 A10 1.88857 0.00004 0.00203 0.00000 0.00203 1.89060 A11 1.88966 0.00049 0.00017 0.00000 0.00017 1.88983 A12 1.88854 0.00008 0.00199 0.00000 0.00199 1.89053 A13 2.02510 -0.00019 -0.00073 0.00000 -0.00073 2.02437 A14 1.93062 0.00092 0.00113 0.00000 0.00140 1.93202 A15 2.15173 0.00042 0.00635 0.00000 0.00661 2.15835 A16 2.19223 -0.00055 0.00024 0.00000 0.00051 2.19274 A17 1.97702 -0.00082 -0.00527 0.00000 -0.00527 1.97175 A18 1.86840 -0.00059 0.00282 0.00000 0.00283 1.87123 A19 1.88422 0.00140 0.00570 0.00000 0.00570 1.88992 A20 1.94264 0.00068 -0.00681 0.00000 -0.00680 1.93583 A21 1.95676 -0.00112 -0.00521 0.00000 -0.00521 1.95155 A22 1.82632 0.00061 0.01044 0.00000 0.01045 1.83676 A23 1.92928 -0.00014 -0.00125 0.00000 -0.00125 1.92804 A24 1.93873 -0.00054 -0.00240 0.00000 -0.00240 1.93633 A25 1.94296 -0.00036 -0.00378 0.00000 -0.00378 1.93917 A26 1.89277 0.00030 0.00207 0.00000 0.00207 1.89484 A27 1.88783 0.00029 0.00221 0.00000 0.00221 1.89004 A28 1.87012 0.00051 0.00352 0.00000 0.00352 1.87364 D1 -1.05616 0.00051 0.00377 0.00000 0.00377 -1.05239 D2 3.13912 0.00033 0.00208 0.00000 0.00208 3.14119 D3 1.05139 0.00016 0.00049 0.00000 0.00049 1.05188 D4 1.02580 0.00055 0.00481 0.00000 0.00481 1.03061 D5 -1.06210 0.00037 0.00311 0.00000 0.00312 -1.05899 D6 3.13335 0.00019 0.00153 0.00000 0.00153 3.13488 D7 -3.13604 -0.00046 0.00016 0.00000 0.00016 -3.13588 D8 1.05924 -0.00064 -0.00154 0.00000 -0.00154 1.05770 D9 -1.02849 -0.00082 -0.00312 0.00000 -0.00312 -1.03161 D10 -3.13485 -0.00016 -0.00935 0.00000 -0.00935 3.13898 D11 1.02299 0.00023 -0.00704 0.00000 -0.00704 1.01594 D12 -1.01045 -0.00052 -0.01038 0.00000 -0.01038 -1.02083 D13 -2.96730 -0.00517 -0.16432 0.00000 -0.16430 -3.13159 D14 0.04070 0.00092 -0.04379 0.00000 -0.04381 -0.00311 D15 -3.13278 0.00364 0.10749 0.00000 0.10749 -3.02529 D16 1.00245 0.00374 0.11746 0.00000 0.11747 1.11992 D17 -0.95524 0.00267 0.10137 0.00000 0.10138 -0.85386 D18 0.14619 -0.00272 -0.01646 0.00000 -0.01647 0.12973 D19 -2.00175 -0.00263 -0.00648 0.00000 -0.00649 -2.00824 D20 2.32374 -0.00369 -0.02258 0.00000 -0.02258 2.30116 D21 -3.10734 0.00042 0.00159 0.00000 0.00159 -3.10575 D22 -1.00532 0.00035 0.00178 0.00000 0.00179 -1.00353 D23 1.07725 0.00039 0.00213 0.00000 0.00213 1.07938 D24 -1.00092 -0.00044 -0.00337 0.00000 -0.00337 -1.00429 D25 1.10110 -0.00051 -0.00317 0.00000 -0.00317 1.09793 D26 -3.09952 -0.00046 -0.00282 0.00000 -0.00282 -3.10234 D27 1.03809 0.00005 0.00198 0.00000 0.00198 1.04007 D28 3.14011 -0.00002 0.00218 0.00000 0.00218 -3.14090 D29 -1.06050 0.00002 0.00252 0.00000 0.00252 -1.05798 Item Value Threshold Converged? Maximum Force 0.005172 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.268316 0.001800 NO RMS Displacement 0.086680 0.001200 NO Predicted change in Energy=-1.075330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030179 0.042267 -0.098337 2 6 0 0.102074 0.125477 1.414585 3 1 0 1.141405 0.146624 1.758812 4 1 0 -0.389190 -0.748139 1.856173 5 1 0 -0.400276 1.025888 1.783394 6 8 0 0.689012 1.213117 -0.624629 7 6 0 0.728969 1.315058 -1.973106 8 6 0 1.458692 2.579346 -2.394660 9 6 0 1.394562 2.831165 -3.901559 10 1 0 1.962412 3.729809 -4.164100 11 1 0 1.806566 1.984170 -4.457314 12 1 0 0.361000 2.968406 -4.234598 13 1 0 2.499606 2.481741 -2.057312 14 1 0 1.048167 3.420276 -1.823171 15 8 0 0.253150 0.489676 -2.724369 16 1 0 0.532980 -0.848556 -0.489637 17 1 0 -1.001606 0.025705 -0.464881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516913 0.000000 3 H 2.166729 1.095056 0.000000 4 H 2.149587 1.095238 1.775613 0.000000 5 H 2.166498 1.095041 1.774961 1.775554 0.000000 6 O 1.442890 2.384502 2.650067 3.341171 2.649562 7 C 2.371300 3.644798 3.932245 4.491152 3.933206 8 C 3.708169 4.729929 4.823913 5.705822 4.829609 9 C 4.909581 6.103495 6.269820 7.010326 6.228897 10 H 5.819099 6.897375 6.970950 7.862934 6.947385 11 H 5.091878 6.390558 6.516076 7.221287 6.688415 12 H 5.077439 6.329499 6.670266 7.174468 6.369391 13 H 3.985811 4.832620 4.675498 5.838891 5.027907 14 H 3.927123 4.715279 4.853462 5.742757 4.564909 15 O 2.673188 4.157692 4.583186 4.788126 4.586329 16 H 1.095212 2.181852 2.532999 2.522559 3.090497 17 H 1.095084 2.181847 3.090619 2.522138 2.533121 6 7 8 9 10 6 O 0.000000 7 C 1.352915 0.000000 8 C 2.364740 1.519416 0.000000 9 C 3.722116 2.541756 1.529140 0.000000 10 H 4.525830 3.486094 2.169842 1.094963 0.000000 11 H 4.066070 2.789304 2.174809 1.093623 1.776941 12 H 4.027469 2.825475 2.177537 1.094532 1.774605 13 H 2.634434 2.122121 1.098560 2.178179 2.506951 14 H 2.537134 2.134551 1.096491 2.187861 2.532114 15 O 2.263239 1.213283 2.434904 2.858525 3.936097 16 H 2.071970 2.630650 4.029462 5.091549 6.042051 17 H 2.072114 2.632882 4.037102 5.042121 6.015813 11 12 13 14 15 11 H 0.000000 12 H 1.762947 0.000000 13 H 2.547134 3.090478 0.000000 14 H 3.094556 2.547815 1.744232 0.000000 15 O 2.765812 2.904570 3.075688 3.167431 0.000000 16 H 5.038732 5.350095 4.173260 4.501850 2.619771 17 H 5.259367 4.972621 4.563600 4.191614 2.625827 16 17 16 H 0.000000 17 H 1.766324 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 -1.857700 0.431180 0.013025 2 6 0 -3.082275 -0.463915 0.028771 3 1 0 -3.115443 -1.101461 -0.860938 4 1 0 -3.988654 0.150683 0.045947 5 1 0 -3.086874 -1.108784 0.913778 6 8 0 -0.698346 -0.427515 -0.008709 7 6 0 0.501645 0.196998 -0.028331 8 6 0 1.633624 -0.815904 -0.064098 9 6 0 3.014116 -0.173327 0.075928 10 1 0 3.799048 -0.933769 0.008456 11 1 0 3.180831 0.569789 -0.708925 12 1 0 3.114433 0.339522 1.037657 13 1 0 1.550246 -1.363257 -1.012932 14 1 0 1.451058 -1.563548 0.716921 15 8 0 0.632088 1.403244 -0.031446 16 1 0 -1.829392 1.080763 -0.868298 17 1 0 -1.801652 1.074025 0.897796 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7877376 1.2594278 1.1150239 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 311.4715202802 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= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001190 -0.000048 -0.000026 Ang= 0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010431 0.000371 0.000002 Ang= -1.20 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) = -347.022082488 A.U. after 8 cycles NFock= 8 Conv=0.21D-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 0.000229267 -0.000374196 -0.000181601 2 6 -0.000444462 -0.000716329 0.000400747 3 1 -0.000120254 -0.000018294 -0.000313270 4 1 -0.000056186 -0.000112904 0.000394883 5 1 0.000041495 -0.000092015 -0.000280310 6 8 0.000379941 0.001518882 -0.001397586 7 6 0.000390095 0.000257476 -0.000974696 8 6 0.000537779 -0.000693419 -0.000813322 9 6 -0.000460948 -0.000217564 0.000754252 10 1 -0.000003963 -0.000055884 0.000108753 11 1 0.000124674 -0.000045885 0.000062086 12 1 -0.000003791 -0.000022866 0.000096489 13 1 0.000042181 -0.000143145 -0.000000185 14 1 -0.000579371 0.000008412 -0.000108430 15 8 0.000381532 0.001360862 0.001214824 16 1 -0.000353656 -0.000293054 0.000550943 17 1 -0.000104335 -0.000360076 0.000486422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518882 RMS 0.000525520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002355160 RMS 0.000480876 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 Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 8 ITU= 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00237 0.00237 0.00369 0.02143 Eigenvalues --- 0.03692 0.04877 0.04905 0.05221 0.05421 Eigenvalues --- 0.05459 0.05472 0.05587 0.05741 0.08465 Eigenvalues --- 0.11234 0.13190 0.13538 0.15367 0.15988 Eigenvalues --- 0.16001 0.16006 0.16008 0.16355 0.21432 Eigenvalues --- 0.22369 0.23839 0.24877 0.26172 0.26914 Eigenvalues --- 0.28604 0.29031 0.34439 0.34699 0.34789 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34827 0.34862 0.35954 0.37673 0.85588 RFO step: Lambda=-6.96407883D-05 EMin= 2.02608752D-03 Quartic linear search produced a step of 0.00606. Iteration 1 RMS(Cart)= 0.01105972 RMS(Int)= 0.00004240 Iteration 2 RMS(Cart)= 0.00007479 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86655 0.00012 0.00000 -0.00003 -0.00004 2.86651 R2 2.72667 0.00236 0.00000 0.00581 0.00581 2.73248 R3 2.06965 -0.00012 0.00000 -0.00014 -0.00014 2.06951 R4 2.06941 -0.00006 0.00000 -0.00010 -0.00010 2.06931 R5 2.06936 -0.00021 0.00000 -0.00046 -0.00046 2.06890 R6 2.06970 0.00028 0.00000 0.00062 0.00062 2.07032 R7 2.06933 -0.00019 0.00000 -0.00040 -0.00040 2.06892 R8 2.55664 -0.00030 0.00000 0.00008 0.00008 2.55672 R9 2.87128 -0.00116 0.00000 -0.00302 -0.00302 2.86826 R10 2.29277 -0.00183 0.00000 -0.00168 -0.00168 2.29110 R11 2.88966 -0.00105 -0.00001 -0.00348 -0.00348 2.88617 R12 2.07598 0.00005 0.00000 0.00022 0.00022 2.07620 R13 2.07207 0.00017 0.00000 0.00047 0.00047 2.07254 R14 2.06918 -0.00007 0.00000 -0.00017 -0.00017 2.06901 R15 2.06665 0.00005 0.00000 0.00019 0.00019 2.06684 R16 2.06837 -0.00003 0.00000 -0.00001 -0.00001 2.06835 A1 1.87301 0.00076 0.00000 0.00328 0.00328 1.87629 A2 1.95973 -0.00063 0.00000 -0.00376 -0.00377 1.95596 A3 1.95986 -0.00062 0.00000 -0.00394 -0.00395 1.95591 A4 1.89661 0.00021 0.00000 0.00351 0.00351 1.90012 A5 1.89695 0.00011 0.00000 0.00264 0.00264 1.89959 A6 1.87619 0.00021 0.00000 -0.00127 -0.00129 1.87489 A7 1.93860 -0.00041 0.00000 -0.00201 -0.00201 1.93658 A8 1.91465 0.00059 0.00000 0.00312 0.00312 1.91777 A9 1.93829 -0.00036 0.00000 -0.00183 -0.00183 1.93646 A10 1.89060 -0.00004 0.00000 0.00017 0.00017 1.89077 A11 1.88983 0.00027 0.00000 0.00043 0.00042 1.89026 A12 1.89053 -0.00005 0.00000 0.00018 0.00018 1.89071 A13 2.02437 0.00011 0.00000 -0.00001 -0.00001 2.02436 A14 1.93202 0.00093 0.00000 0.00343 0.00343 1.93544 A15 2.15835 -0.00058 0.00000 -0.00246 -0.00247 2.15588 A16 2.19274 -0.00034 0.00000 -0.00091 -0.00091 2.19182 A17 1.97175 -0.00051 0.00000 -0.00246 -0.00246 1.96929 A18 1.87123 0.00020 0.00000 0.00172 0.00173 1.87296 A19 1.88992 -0.00002 0.00000 -0.00334 -0.00336 1.88657 A20 1.93583 0.00021 0.00000 0.00297 0.00298 1.93881 A21 1.95155 0.00003 0.00000 -0.00128 -0.00129 1.95026 A22 1.83676 0.00013 -0.00001 0.00275 0.00275 1.83951 A23 1.92804 -0.00011 0.00000 -0.00072 -0.00072 1.92732 A24 1.93633 -0.00010 0.00000 -0.00032 -0.00032 1.93601 A25 1.93917 -0.00007 0.00000 0.00009 0.00010 1.93927 A26 1.89484 0.00007 0.00000 -0.00011 -0.00011 1.89473 A27 1.89004 0.00010 0.00000 0.00045 0.00045 1.89049 A28 1.87364 0.00012 0.00000 0.00065 0.00065 1.87429 D1 -1.05239 0.00004 0.00000 0.00078 0.00077 -1.05162 D2 3.14119 -0.00004 0.00000 -0.00019 -0.00019 3.14100 D3 1.05188 -0.00013 0.00000 -0.00128 -0.00127 1.05060 D4 1.03061 0.00042 0.00000 0.00500 0.00498 1.03560 D5 -1.05899 0.00035 0.00000 0.00403 0.00402 -1.05496 D6 3.13488 0.00025 0.00000 0.00295 0.00294 3.13782 D7 -3.13588 -0.00022 0.00000 -0.00227 -0.00227 -3.13815 D8 1.05770 -0.00030 0.00000 -0.00324 -0.00323 1.05448 D9 -1.03161 -0.00039 0.00000 -0.00432 -0.00431 -1.03592 D10 3.13898 0.00003 0.00001 -0.00084 -0.00083 3.13814 D11 1.01594 0.00022 0.00000 -0.00027 -0.00027 1.01568 D12 -1.02083 -0.00020 0.00001 -0.00213 -0.00212 -1.02295 D13 -3.13159 0.00015 0.00011 0.00654 0.00665 -3.12494 D14 -0.00311 0.00029 0.00003 0.01112 0.01115 0.00804 D15 -3.02529 0.00015 -0.00007 -0.01194 -0.01201 -3.03730 D16 1.11992 0.00008 -0.00008 -0.01532 -0.01540 1.10452 D17 -0.85386 -0.00017 -0.00007 -0.01776 -0.01782 -0.87168 D18 0.12973 0.00001 0.00001 -0.01662 -0.01661 0.11312 D19 -2.00824 -0.00007 0.00000 -0.02000 -0.02000 -2.02824 D20 2.30116 -0.00031 0.00002 -0.02244 -0.02242 2.27874 D21 -3.10575 -0.00014 0.00000 -0.01067 -0.01067 -3.11642 D22 -1.00353 -0.00019 0.00000 -0.01149 -0.01149 -1.01502 D23 1.07938 -0.00015 0.00000 -0.01082 -0.01082 1.06856 D24 -1.00429 -0.00009 0.00000 -0.00802 -0.00802 -1.01231 D25 1.09793 -0.00014 0.00000 -0.00884 -0.00884 1.08909 D26 -3.10234 -0.00010 0.00000 -0.00817 -0.00817 -3.11051 D27 1.04007 0.00023 0.00000 -0.00347 -0.00347 1.03660 D28 -3.14090 0.00018 0.00000 -0.00429 -0.00429 3.13800 D29 -1.05798 0.00022 0.00000 -0.00362 -0.00362 -1.06160 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.033923 0.001800 NO RMS Displacement 0.011059 0.001200 NO Predicted change in Energy=-3.489756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029714 0.044831 -0.097793 2 6 0 0.104616 0.118411 1.415463 3 1 0 1.145085 0.138195 1.755542 4 1 0 -0.385242 -0.757074 1.855725 5 1 0 -0.396353 1.017396 1.788963 6 8 0 0.687824 1.220152 -0.623462 7 6 0 0.723753 1.326332 -1.971769 8 6 0 1.458189 2.584985 -2.396230 9 6 0 1.399985 2.825345 -3.903372 10 1 0 1.962078 3.726716 -4.168569 11 1 0 1.822563 1.977929 -4.450679 12 1 0 0.367137 2.951724 -4.242839 13 1 0 2.496845 2.489613 -2.050998 14 1 0 1.040745 3.428951 -1.833822 15 8 0 0.235809 0.507627 -2.721126 16 1 0 0.529143 -0.846686 -0.491608 17 1 0 -1.004190 0.027586 -0.458134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516894 0.000000 3 H 2.165091 1.094816 0.000000 4 H 2.152086 1.095566 1.775794 0.000000 5 H 2.165009 1.094828 1.774864 1.775761 0.000000 6 O 1.445964 2.389807 2.653182 3.347725 2.652610 7 C 2.373967 3.649074 3.934722 4.496684 3.936139 8 C 3.711567 4.737631 4.829288 5.713731 4.838647 9 C 4.908292 6.107002 6.269693 7.013413 6.236841 10 H 5.819065 6.903002 6.974242 7.868063 6.956637 11 H 5.089086 6.389114 6.508516 7.219791 6.691738 12 H 5.073981 6.333480 6.670961 7.177308 6.380218 13 H 3.984809 4.833395 4.673988 5.840367 5.028252 14 H 3.935511 4.732216 4.870677 5.759254 4.583167 15 O 2.671803 4.156930 4.582992 4.788815 4.582620 16 H 1.095137 2.179118 2.529635 2.520735 3.087451 17 H 1.095034 2.179005 3.087389 2.520462 2.529552 6 7 8 9 10 6 O 0.000000 7 C 1.352959 0.000000 8 C 2.366208 1.517817 0.000000 9 C 3.720435 2.536813 1.527298 0.000000 10 H 4.524862 3.481555 2.167635 1.094873 0.000000 11 H 4.063183 2.788720 2.173027 1.093724 1.776881 12 H 4.025057 2.815464 2.175973 1.094525 1.774815 13 H 2.630960 2.122111 1.098675 2.178786 2.510081 14 H 2.543290 2.130850 1.096741 2.185505 2.527560 15 O 2.261019 1.212395 2.432115 2.850408 3.929074 16 H 2.077110 2.636429 4.033246 5.087467 6.040642 17 H 2.076645 2.638867 4.044727 5.047493 6.020767 11 12 13 14 15 11 H 0.000000 12 H 1.763446 0.000000 13 H 2.544591 3.090853 0.000000 14 H 3.092676 2.546539 1.746353 0.000000 15 O 2.769644 2.882094 3.080523 3.157430 0.000000 16 H 5.032458 5.340965 4.175457 4.510472 2.625064 17 H 5.266383 4.975452 4.566841 4.200424 2.624723 16 17 16 H 0.000000 17 H 1.765385 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 -1.858016 0.430783 0.007290 2 6 0 -3.086441 -0.458943 0.025382 3 1 0 -3.116618 -1.102911 -0.859499 4 1 0 -3.992441 0.156971 0.034410 5 1 0 -3.094806 -1.096725 0.915220 6 8 0 -0.696969 -0.431001 -0.003221 7 6 0 0.503724 0.192214 -0.024146 8 6 0 1.636921 -0.817023 -0.056904 9 6 0 3.013434 -0.166675 0.065157 10 1 0 3.800754 -0.925615 0.011466 11 1 0 3.174771 0.559640 -0.736509 12 1 0 3.114411 0.367098 1.015354 13 1 0 1.547193 -1.378974 -0.996717 14 1 0 1.462383 -1.551059 0.739067 15 8 0 0.632445 1.397756 -0.025826 16 1 0 -1.829268 1.074573 -0.878166 17 1 0 -1.807911 1.080830 0.887079 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8306524 1.2579813 1.1145190 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 311.4896117283 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= 3.46D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002233 -0.000004 -0.000069 Ang= 0.26 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) = -347.022119564 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000069226 -0.000119583 -0.000387941 2 6 0.000018161 0.000036585 0.000238097 3 1 -0.000006102 0.000008403 -0.000013324 4 1 0.000006260 0.000009493 -0.000039706 5 1 0.000016205 -0.000003662 -0.000008402 6 8 0.000133383 0.000079395 0.000012004 7 6 -0.000205607 -0.000158616 0.000167531 8 6 0.000362523 -0.000377924 0.000168384 9 6 -0.000168976 0.000015132 -0.000038380 10 1 0.000035400 -0.000007362 -0.000031738 11 1 0.000033593 0.000029763 -0.000042814 12 1 0.000065130 -0.000054713 0.000089056 13 1 -0.000124135 0.000073807 -0.000037443 14 1 -0.000195255 0.000096972 -0.000028491 15 8 0.000019258 0.000190114 -0.000111646 16 1 0.000013007 0.000119863 0.000033779 17 1 0.000066383 0.000062334 0.000031034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387941 RMS 0.000129002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266894 RMS 0.000081383 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 7 6 8 9 DE= -3.71D-05 DEPred=-3.49D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 2.2854D-01 1.6292D-01 Trust test= 1.06D+00 RLast= 5.43D-02 DXMaxT set to 1.63D-01 ITU= 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00158 0.00234 0.00237 0.00369 0.02165 Eigenvalues --- 0.03538 0.04866 0.04937 0.05208 0.05444 Eigenvalues --- 0.05462 0.05477 0.05574 0.05861 0.08606 Eigenvalues --- 0.11245 0.13178 0.13550 0.15389 0.15972 Eigenvalues --- 0.16003 0.16005 0.16040 0.16452 0.21302 Eigenvalues --- 0.22349 0.23696 0.25555 0.26197 0.27668 Eigenvalues --- 0.28621 0.28705 0.34586 0.34678 0.34744 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34821 Eigenvalues --- 0.34823 0.34860 0.37153 0.39608 0.85984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.32105318D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08712 -0.08712 Iteration 1 RMS(Cart)= 0.01524595 RMS(Int)= 0.00008572 Iteration 2 RMS(Cart)= 0.00011586 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 0.00018 0.00000 0.00027 0.00027 2.86678 R2 2.73248 -0.00016 0.00051 -0.00029 0.00021 2.73269 R3 2.06951 -0.00010 -0.00001 -0.00023 -0.00024 2.06927 R4 2.06931 -0.00007 -0.00001 -0.00015 -0.00016 2.06916 R5 2.06890 -0.00001 -0.00004 -0.00001 -0.00005 2.06885 R6 2.07032 -0.00003 0.00005 -0.00004 0.00002 2.07034 R7 2.06892 -0.00001 -0.00004 -0.00001 -0.00005 2.06887 R8 2.55672 -0.00016 0.00001 -0.00029 -0.00028 2.55644 R9 2.86826 -0.00020 -0.00026 -0.00062 -0.00088 2.86738 R10 2.29110 -0.00007 -0.00015 0.00012 -0.00003 2.29107 R11 2.88617 0.00002 -0.00030 -0.00072 -0.00102 2.88515 R12 2.07620 -0.00014 0.00002 -0.00029 -0.00028 2.07592 R13 2.07254 0.00014 0.00004 0.00055 0.00059 2.07313 R14 2.06901 0.00002 -0.00001 0.00006 0.00005 2.06906 R15 2.06684 0.00001 0.00002 0.00015 0.00017 2.06700 R16 2.06835 -0.00010 0.00000 -0.00022 -0.00022 2.06813 A1 1.87629 -0.00002 0.00029 -0.00027 0.00002 1.87631 A2 1.95596 0.00001 -0.00033 0.00034 0.00001 1.95597 A3 1.95591 0.00000 -0.00034 0.00031 -0.00004 1.95587 A4 1.90012 -0.00002 0.00031 -0.00053 -0.00022 1.89990 A5 1.89959 -0.00001 0.00023 -0.00041 -0.00018 1.89941 A6 1.87489 0.00003 -0.00011 0.00050 0.00039 1.87528 A7 1.93658 -0.00001 -0.00018 0.00012 -0.00006 1.93653 A8 1.91777 -0.00004 0.00027 -0.00019 0.00008 1.91785 A9 1.93646 0.00000 -0.00016 0.00017 0.00001 1.93647 A10 1.89077 0.00002 0.00001 -0.00004 -0.00003 1.89075 A11 1.89026 0.00000 0.00004 -0.00003 0.00001 1.89027 A12 1.89071 0.00002 0.00002 -0.00004 -0.00002 1.89069 A13 2.02436 -0.00026 0.00000 -0.00089 -0.00089 2.02347 A14 1.93544 -0.00008 0.00030 -0.00032 -0.00003 1.93542 A15 2.15588 0.00027 -0.00021 0.00097 0.00075 2.15664 A16 2.19182 -0.00018 -0.00008 -0.00063 -0.00071 2.19111 A17 1.96929 -0.00012 -0.00021 -0.00036 -0.00058 1.96871 A18 1.87296 0.00012 0.00015 0.00153 0.00168 1.87464 A19 1.88657 -0.00001 -0.00029 -0.00179 -0.00209 1.88448 A20 1.93881 0.00002 0.00026 0.00158 0.00184 1.94065 A21 1.95026 -0.00002 -0.00011 -0.00085 -0.00096 1.94930 A22 1.83951 0.00002 0.00024 -0.00007 0.00017 1.83969 A23 1.92732 0.00004 -0.00006 0.00048 0.00042 1.92774 A24 1.93601 0.00007 -0.00003 0.00061 0.00059 1.93659 A25 1.93927 -0.00011 0.00001 -0.00040 -0.00039 1.93887 A26 1.89473 -0.00006 -0.00001 -0.00067 -0.00068 1.89406 A27 1.89049 0.00005 0.00004 0.00021 0.00025 1.89074 A28 1.87429 0.00002 0.00006 -0.00027 -0.00022 1.87407 D1 -1.05162 0.00000 0.00007 0.00002 0.00009 -1.05153 D2 3.14100 0.00000 -0.00002 0.00013 0.00011 3.14111 D3 1.05060 0.00000 -0.00011 0.00018 0.00007 1.05068 D4 1.03560 -0.00003 0.00043 -0.00060 -0.00016 1.03543 D5 -1.05496 -0.00003 0.00035 -0.00050 -0.00015 -1.05511 D6 3.13782 -0.00003 0.00026 -0.00044 -0.00018 3.13764 D7 -3.13815 0.00003 -0.00020 0.00052 0.00032 -3.13783 D8 1.05448 0.00003 -0.00028 0.00062 0.00034 1.05481 D9 -1.03592 0.00003 -0.00038 0.00068 0.00030 -1.03562 D10 3.13814 0.00000 -0.00007 0.00118 0.00111 3.13925 D11 1.01568 0.00001 -0.00002 0.00124 0.00122 1.01689 D12 -1.02295 -0.00001 -0.00018 0.00116 0.00097 -1.02197 D13 -3.12494 -0.00002 0.00058 -0.00193 -0.00135 -3.12629 D14 0.00804 -0.00001 0.00097 0.00002 0.00099 0.00903 D15 -3.03730 0.00001 -0.00105 -0.02276 -0.02381 -3.06111 D16 1.10452 -0.00002 -0.00134 -0.02559 -0.02693 1.07759 D17 -0.87168 -0.00011 -0.00155 -0.02540 -0.02695 -0.89863 D18 0.11312 0.00000 -0.00145 -0.02477 -0.02622 0.08690 D19 -2.02824 -0.00003 -0.00174 -0.02760 -0.02934 -2.05758 D20 2.27874 -0.00012 -0.00195 -0.02741 -0.02936 2.24938 D21 -3.11642 -0.00007 -0.00093 -0.00637 -0.00730 -3.12372 D22 -1.01502 -0.00007 -0.00100 -0.00649 -0.00749 -1.02251 D23 1.06856 -0.00008 -0.00094 -0.00669 -0.00764 1.06093 D24 -1.01231 0.00001 -0.00070 -0.00352 -0.00422 -1.01653 D25 1.08909 0.00001 -0.00077 -0.00364 -0.00441 1.08468 D26 -3.11051 0.00000 -0.00071 -0.00384 -0.00455 -3.11507 D27 1.03660 0.00004 -0.00030 -0.00312 -0.00343 1.03317 D28 3.13800 0.00004 -0.00037 -0.00324 -0.00362 3.13438 D29 -1.06160 0.00003 -0.00032 -0.00345 -0.00376 -1.06537 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.045566 0.001800 NO RMS Displacement 0.015246 0.001200 NO Predicted change in Energy=-5.072513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027059 0.047135 -0.098044 2 6 0 0.112392 0.113231 1.415146 3 1 0 1.155176 0.125871 1.748314 4 1 0 -0.379192 -0.761668 1.854668 5 1 0 -0.381230 1.013100 1.796151 6 8 0 0.688119 1.221400 -0.622680 7 6 0 0.713909 1.333294 -1.970607 8 6 0 1.450406 2.590127 -2.395226 9 6 0 1.409125 2.818752 -3.904204 10 1 0 1.965948 3.723403 -4.169448 11 1 0 1.846676 1.971698 -4.440367 12 1 0 0.379477 2.932405 -4.257249 13 1 0 2.484500 2.502650 -2.034995 14 1 0 1.020748 3.436447 -1.845079 15 8 0 0.214644 0.521757 -2.720278 16 1 0 0.519163 -0.844988 -0.499289 17 1 0 -1.009220 0.037417 -0.451521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517035 0.000000 3 H 2.165152 1.094787 0.000000 4 H 2.152275 1.095575 1.775760 0.000000 5 H 2.165124 1.094801 1.774825 1.775734 0.000000 6 O 1.446078 2.390028 2.653288 3.347979 2.652854 7 C 2.373281 3.648795 3.934839 4.496273 3.935774 8 C 3.710764 4.737534 4.829973 5.713454 4.838341 9 C 4.907017 6.107114 6.266343 7.012994 6.241778 10 H 5.818124 6.903383 6.972768 7.868006 6.960126 11 H 5.086327 6.383469 6.495000 7.214794 6.691534 12 H 5.074245 6.339964 6.674213 7.181733 6.395784 13 H 3.977480 4.820757 4.661503 5.829750 5.010873 14 H 3.940430 4.743200 4.887787 5.768201 4.593115 15 O 2.671435 4.156812 4.583627 4.788523 4.581988 16 H 1.095010 2.179153 2.529584 2.520932 3.087433 17 H 1.094950 2.179039 3.087347 2.520711 2.529498 6 7 8 9 10 6 O 0.000000 7 C 1.352809 0.000000 8 C 2.365674 1.517352 0.000000 9 C 3.720186 2.535489 1.526757 0.000000 10 H 4.524647 3.480678 2.167478 1.094898 0.000000 11 H 4.059549 2.791135 2.173036 1.093811 1.776540 12 H 4.029006 2.810290 2.175126 1.094409 1.774902 13 H 2.619775 2.122859 1.098529 2.179516 2.512970 14 H 2.551732 2.129122 1.097053 2.184577 2.525556 15 O 2.261327 1.212380 2.431239 2.846867 3.926538 16 H 2.076953 2.635834 4.032593 5.080203 6.036013 17 H 2.076553 2.637441 4.042781 5.050270 6.021719 11 12 13 14 15 11 H 0.000000 12 H 1.763281 0.000000 13 H 2.544512 3.090990 0.000000 14 H 3.092437 2.546340 1.746600 0.000000 15 O 2.779310 2.863682 3.089627 3.148206 0.000000 16 H 5.022759 5.330147 4.174640 4.515908 2.625551 17 H 5.273374 4.979257 4.559698 4.197164 2.622916 16 17 16 H 0.000000 17 H 1.765468 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 -1.857372 0.431192 0.004115 2 6 0 -3.086939 -0.457242 0.019771 3 1 0 -3.114930 -1.102632 -0.864110 4 1 0 -3.992343 0.159607 0.024834 5 1 0 -3.098860 -1.093511 0.910619 6 8 0 -0.697138 -0.431924 -0.001340 7 6 0 0.503616 0.190974 -0.018136 8 6 0 1.636392 -0.818239 -0.043926 9 6 0 3.013098 -0.164850 0.049610 10 1 0 3.800607 -0.924466 0.009441 11 1 0 3.168191 0.540217 -0.772126 12 1 0 3.121135 0.393856 0.984440 13 1 0 1.535783 -1.401669 -0.969266 14 1 0 1.470988 -1.533672 0.771134 15 8 0 0.633500 1.396376 -0.019201 16 1 0 -1.824988 1.073262 -0.882308 17 1 0 -1.809246 1.082379 0.883066 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8446238 1.2582445 1.1146988 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 311.5354366491 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= 3.46D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002068 -0.000078 0.000094 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) = -347.022127007 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000095175 0.000027588 -0.000194078 2 6 0.000019673 0.000014127 0.000165916 3 1 0.000011911 0.000010433 -0.000005198 4 1 0.000007087 0.000011359 -0.000051264 5 1 0.000007618 0.000010047 -0.000009170 6 8 0.000079991 -0.000162780 0.000046723 7 6 -0.000185180 -0.000092761 0.000028415 8 6 0.000317879 -0.000175307 0.000374414 9 6 -0.000103368 0.000115894 -0.000314578 10 1 0.000040868 -0.000004092 -0.000004185 11 1 0.000018656 0.000024791 -0.000022450 12 1 0.000045043 -0.000046443 0.000064828 13 1 -0.000131367 0.000093314 -0.000053059 14 1 -0.000080049 0.000085639 -0.000062755 15 8 -0.000005756 0.000013224 0.000008184 16 1 0.000023030 0.000051835 0.000008304 17 1 0.000029141 0.000023132 0.000019955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374414 RMS 0.000109912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000284762 RMS 0.000056622 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 7 6 8 9 10 DE= -7.44D-06 DEPred=-5.07D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 2.7400D-01 2.0606D-01 Trust test= 1.47D+00 RLast= 6.87D-02 DXMaxT set to 2.06D-01 ITU= 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00055 0.00234 0.00237 0.00369 0.02236 Eigenvalues --- 0.03365 0.04869 0.04967 0.05208 0.05444 Eigenvalues --- 0.05459 0.05473 0.05574 0.05847 0.08706 Eigenvalues --- 0.11232 0.13180 0.13550 0.15382 0.15891 Eigenvalues --- 0.16005 0.16007 0.16023 0.16441 0.21536 Eigenvalues --- 0.22376 0.23712 0.25853 0.26843 0.27945 Eigenvalues --- 0.28617 0.32586 0.34434 0.34659 0.34713 Eigenvalues --- 0.34803 0.34813 0.34813 0.34815 0.34818 Eigenvalues --- 0.34833 0.34970 0.38877 0.40960 0.86493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.24380155D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.40459 -1.43252 0.02792 Iteration 1 RMS(Cart)= 0.03652635 RMS(Int)= 0.00050794 Iteration 2 RMS(Cart)= 0.00065689 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86678 0.00010 0.00038 -0.00005 0.00033 2.86711 R2 2.73269 -0.00014 0.00014 0.00035 0.00049 2.73318 R3 2.06927 -0.00003 -0.00033 0.00003 -0.00030 2.06897 R4 2.06916 -0.00003 -0.00022 0.00003 -0.00019 2.06896 R5 2.06885 0.00001 -0.00006 0.00003 -0.00003 2.06882 R6 2.07034 -0.00003 0.00000 -0.00002 -0.00001 2.07032 R7 2.06887 0.00000 -0.00006 0.00001 -0.00004 2.06883 R8 2.55644 -0.00002 -0.00040 0.00003 -0.00037 2.55607 R9 2.86738 0.00014 -0.00115 0.00125 0.00010 2.86748 R10 2.29107 -0.00001 0.00001 -0.00018 -0.00017 2.29090 R11 2.88515 0.00028 -0.00134 0.00103 -0.00031 2.88484 R12 2.07592 -0.00015 -0.00039 -0.00053 -0.00092 2.07500 R13 2.07313 0.00007 0.00081 0.00033 0.00115 2.07428 R14 2.06906 0.00002 0.00007 0.00006 0.00013 2.06919 R15 2.06700 0.00000 0.00023 0.00010 0.00033 2.06733 R16 2.06813 -0.00007 -0.00031 -0.00018 -0.00048 2.06765 A1 1.87631 -0.00005 -0.00007 -0.00004 -0.00010 1.87621 A2 1.95597 0.00001 0.00012 -0.00031 -0.00019 1.95578 A3 1.95587 0.00001 0.00006 -0.00023 -0.00017 1.95570 A4 1.89990 -0.00001 -0.00041 0.00023 -0.00018 1.89972 A5 1.89941 0.00002 -0.00032 0.00042 0.00010 1.89951 A6 1.87528 0.00001 0.00058 -0.00004 0.00055 1.87583 A7 1.93653 0.00000 -0.00003 -0.00012 -0.00015 1.93638 A8 1.91785 -0.00006 0.00003 -0.00005 -0.00003 1.91782 A9 1.93647 -0.00001 0.00007 -0.00017 -0.00010 1.93637 A10 1.89075 0.00003 -0.00004 0.00014 0.00010 1.89084 A11 1.89027 0.00000 0.00000 0.00007 0.00007 1.89034 A12 1.89069 0.00003 -0.00003 0.00016 0.00012 1.89081 A13 2.02347 0.00000 -0.00125 0.00089 -0.00036 2.02311 A14 1.93542 -0.00004 -0.00013 0.00027 0.00013 1.93555 A15 2.15664 0.00002 0.00113 -0.00111 0.00002 2.15665 A16 2.19111 0.00002 -0.00097 0.00085 -0.00013 2.19099 A17 1.96871 0.00003 -0.00074 0.00096 0.00020 1.96891 A18 1.87464 0.00006 0.00231 0.00162 0.00392 1.87856 A19 1.88448 0.00000 -0.00284 -0.00100 -0.00385 1.88063 A20 1.94065 -0.00003 0.00249 0.00090 0.00339 1.94404 A21 1.94930 -0.00008 -0.00132 -0.00171 -0.00304 1.94626 A22 1.83969 0.00002 0.00017 -0.00082 -0.00064 1.83905 A23 1.92774 0.00000 0.00060 -0.00012 0.00048 1.92822 A24 1.93659 0.00004 0.00083 0.00039 0.00123 1.93782 A25 1.93887 -0.00007 -0.00056 -0.00014 -0.00070 1.93818 A26 1.89406 -0.00003 -0.00095 -0.00054 -0.00148 1.89257 A27 1.89074 0.00005 0.00034 0.00058 0.00092 1.89166 A28 1.87407 0.00001 -0.00032 -0.00017 -0.00049 1.87358 D1 -1.05153 0.00001 0.00011 0.00024 0.00035 -1.05118 D2 3.14111 0.00001 0.00016 0.00018 0.00034 3.14145 D3 1.05068 0.00001 0.00014 0.00013 0.00027 1.05094 D4 1.03543 -0.00002 -0.00037 0.00031 -0.00006 1.03537 D5 -1.05511 -0.00002 -0.00032 0.00025 -0.00007 -1.05518 D6 3.13764 -0.00002 -0.00034 0.00020 -0.00014 3.13750 D7 -3.13783 0.00001 0.00051 -0.00012 0.00039 -3.13744 D8 1.05481 0.00001 0.00056 -0.00018 0.00038 1.05520 D9 -1.03562 0.00001 0.00054 -0.00023 0.00031 -1.03531 D10 3.13925 -0.00001 0.00158 0.00068 0.00226 3.14152 D11 1.01689 0.00001 0.00172 0.00095 0.00266 1.01956 D12 -1.02197 -0.00001 0.00143 0.00063 0.00205 -1.01992 D13 -3.12629 -0.00007 -0.00209 -0.00737 -0.00946 -3.13576 D14 0.00903 -0.00007 0.00108 -0.00574 -0.00466 0.00437 D15 -3.06111 0.00000 -0.03311 -0.02378 -0.05688 -3.11799 D16 1.07759 -0.00002 -0.03740 -0.02667 -0.06407 1.01352 D17 -0.89863 -0.00008 -0.03736 -0.02603 -0.06338 -0.96202 D18 0.08690 0.00001 -0.03636 -0.02545 -0.06181 0.02510 D19 -2.05758 -0.00002 -0.04065 -0.02834 -0.06899 -2.12658 D20 2.24938 -0.00007 -0.04061 -0.02770 -0.06831 2.18107 D21 -3.12372 -0.00004 -0.00996 -0.00512 -0.01507 -3.13879 D22 -1.02251 -0.00005 -0.01020 -0.00561 -0.01581 -1.03833 D23 1.06093 -0.00005 -0.01042 -0.00566 -0.01609 1.04484 D24 -1.01653 0.00004 -0.00570 -0.00170 -0.00740 -1.02393 D25 1.08468 0.00003 -0.00594 -0.00220 -0.00814 1.07654 D26 -3.11507 0.00003 -0.00617 -0.00225 -0.00842 -3.12348 D27 1.03317 0.00000 -0.00472 -0.00325 -0.00797 1.02521 D28 3.13438 -0.00001 -0.00496 -0.00374 -0.00871 3.12567 D29 -1.06537 -0.00001 -0.00518 -0.00379 -0.00898 -1.07435 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.110302 0.001800 NO RMS Displacement 0.036531 0.001200 NO Predicted change in Energy=-7.719671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019045 0.051748 -0.097592 2 6 0 0.131312 0.101246 1.414649 3 1 0 1.179742 0.093998 1.729711 4 1 0 -0.366643 -0.770137 1.853968 5 1 0 -0.341191 1.004992 1.812798 6 8 0 0.690319 1.220623 -0.622011 7 6 0 0.692355 1.346726 -1.968732 8 6 0 1.430695 2.602427 -2.393690 9 6 0 1.431201 2.805254 -3.906749 10 1 0 1.975086 3.718201 -4.170698 11 1 0 1.905045 1.960813 -4.415861 12 1 0 0.410647 2.887830 -4.292525 13 1 0 2.452931 2.537177 -1.998131 14 1 0 0.971276 3.452964 -1.873712 15 8 0 0.169087 0.549632 -2.717382 16 1 0 0.489898 -0.843879 -0.515744 17 1 0 -1.023104 0.062416 -0.433009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517210 0.000000 3 H 2.165188 1.094771 0.000000 4 H 2.152402 1.095568 1.775803 0.000000 5 H 2.165187 1.094778 1.774838 1.775788 0.000000 6 O 1.446338 2.390288 2.653190 3.348248 2.653075 7 C 2.373074 3.648733 3.935144 4.496179 3.935095 8 C 3.710901 4.737905 4.832974 5.713774 4.835900 9 C 4.907714 6.108899 6.259699 7.014380 6.252643 10 H 5.818863 6.904923 6.970097 7.869274 6.966267 11 H 5.084188 6.371731 6.463677 7.206206 6.689945 12 H 5.078797 6.357272 6.683138 7.194739 6.433142 13 H 3.963989 4.792780 4.635401 5.807494 4.967685 14 H 3.953431 4.769997 4.930595 5.789664 4.615788 15 O 2.670899 4.156459 4.583194 4.788114 4.581514 16 H 1.094852 2.179050 2.529341 2.520840 3.087254 17 H 1.094848 2.178995 3.087213 2.520783 2.529250 6 7 8 9 10 6 O 0.000000 7 C 1.352614 0.000000 8 C 2.365668 1.517406 0.000000 9 C 3.721487 2.535568 1.526593 0.000000 10 H 4.525671 3.481084 2.167734 1.094967 0.000000 11 H 4.051757 2.799314 2.173903 1.093986 1.775789 12 H 4.041097 2.802565 2.174287 1.094153 1.775338 13 H 2.594961 2.125480 1.098040 2.181427 2.518571 14 H 2.574692 2.126750 1.097660 2.182728 2.520740 15 O 2.261082 1.212290 2.431132 2.845234 3.926015 16 H 2.076928 2.636458 4.035939 5.069629 6.031339 17 H 2.076772 2.636418 4.039438 5.060992 6.026959 11 12 13 14 15 11 H 0.000000 12 H 1.762895 0.000000 13 H 2.545151 3.091621 0.000000 14 H 3.092081 2.546436 1.746267 0.000000 15 O 2.808881 2.829593 3.111849 3.128039 0.000000 16 H 5.007978 5.309991 4.181209 4.531960 2.625262 17 H 5.295383 4.993443 4.544983 4.189152 2.622415 16 17 16 H 0.000000 17 H 1.765613 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 -1.857350 0.431643 0.000135 2 6 0 -3.087661 -0.456178 0.006139 3 1 0 -3.110186 -1.099774 -0.879185 4 1 0 -3.992689 0.161230 0.006554 5 1 0 -3.105574 -1.094151 0.895638 6 8 0 -0.697498 -0.432438 0.000029 7 6 0 0.503382 0.189994 -0.005127 8 6 0 1.636256 -0.819489 -0.012951 9 6 0 3.014191 -0.162951 0.014230 10 1 0 3.801397 -0.923983 0.004760 11 1 0 3.154646 0.490897 -0.851541 12 1 0 3.139087 0.451582 0.910846 13 1 0 1.511734 -1.452329 -0.901602 14 1 0 1.492915 -1.490068 0.844156 15 8 0 0.633655 1.395264 -0.005055 16 1 0 -1.819020 1.075180 -0.884789 17 1 0 -1.814476 1.080694 0.880810 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8583675 1.2579644 1.1143533 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 311.5396859646 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= 3.47D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004251 -0.000198 0.000030 Ang= 0.49 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) = -347.022135845 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000009640 0.000198527 -0.000016343 2 6 0.000027128 0.000024001 0.000052794 3 1 0.000016526 0.000008296 0.000010212 4 1 0.000006209 0.000011715 -0.000048138 5 1 0.000002358 0.000014630 0.000005216 6 8 -0.000019711 -0.000255357 0.000214122 7 6 -0.000050022 0.000005922 -0.000074120 8 6 0.000101974 0.000051374 0.000521875 9 6 -0.000027002 0.000094390 -0.000442203 10 1 0.000018674 -0.000015597 0.000066289 11 1 0.000013102 -0.000018066 0.000030549 12 1 -0.000001672 -0.000009461 0.000045834 13 1 -0.000065587 0.000009739 -0.000082901 14 1 0.000000169 0.000008574 -0.000100513 15 8 -0.000047988 -0.000121342 -0.000106642 16 1 0.000030517 -0.000011786 -0.000046061 17 1 -0.000014317 0.000004442 -0.000029970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521875 RMS 0.000118808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301751 RMS 0.000065579 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 7 6 8 9 10 11 DE= -8.84D-06 DEPred=-7.72D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 3.4654D-01 4.8319D-01 Trust test= 1.14D+00 RLast= 1.61D-01 DXMaxT set to 3.47D-01 ITU= 1 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00043 0.00236 0.00237 0.00369 0.02148 Eigenvalues --- 0.03394 0.04898 0.04937 0.05204 0.05444 Eigenvalues --- 0.05459 0.05468 0.05574 0.05844 0.08757 Eigenvalues --- 0.11230 0.13188 0.13545 0.15442 0.15940 Eigenvalues --- 0.16006 0.16016 0.16078 0.16431 0.21550 Eigenvalues --- 0.22375 0.23832 0.25850 0.26940 0.28016 Eigenvalues --- 0.28657 0.32500 0.34475 0.34656 0.34724 Eigenvalues --- 0.34809 0.34813 0.34814 0.34815 0.34823 Eigenvalues --- 0.34835 0.35073 0.38383 0.39988 0.86422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.91170560D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42703 -0.60147 0.09185 0.08259 Iteration 1 RMS(Cart)= 0.01458219 RMS(Int)= 0.00008120 Iteration 2 RMS(Cart)= 0.00010599 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86711 0.00002 0.00010 0.00007 0.00017 2.86728 R2 2.73318 -0.00026 -0.00031 -0.00027 -0.00058 2.73261 R3 2.06897 0.00004 -0.00007 0.00013 0.00005 2.06902 R4 2.06896 0.00002 -0.00005 0.00010 0.00005 2.06901 R5 2.06882 0.00002 0.00003 -0.00001 0.00002 2.06884 R6 2.07032 -0.00003 -0.00006 -0.00001 -0.00007 2.07025 R7 2.06883 0.00001 0.00002 -0.00001 0.00001 2.06884 R8 2.55607 0.00014 -0.00012 0.00044 0.00032 2.55639 R9 2.86748 0.00011 0.00045 -0.00026 0.00019 2.86767 R10 2.29090 0.00017 0.00007 0.00004 0.00011 2.29101 R11 2.88484 0.00030 0.00033 0.00061 0.00095 2.88579 R12 2.07500 -0.00009 -0.00036 -0.00018 -0.00055 2.07445 R13 2.07428 -0.00004 0.00035 -0.00016 0.00018 2.07446 R14 2.06919 -0.00002 0.00006 -0.00012 -0.00005 2.06913 R15 2.06733 0.00001 0.00010 0.00003 0.00013 2.06746 R16 2.06765 -0.00002 -0.00017 -0.00001 -0.00018 2.06747 A1 1.87621 -0.00006 -0.00032 0.00012 -0.00020 1.87601 A2 1.95578 0.00004 0.00023 -0.00016 0.00006 1.95584 A3 1.95570 0.00004 0.00026 -0.00010 0.00016 1.95586 A4 1.89972 -0.00001 -0.00033 0.00016 -0.00016 1.89956 A5 1.89951 0.00001 -0.00015 0.00021 0.00006 1.89957 A6 1.87583 -0.00002 0.00027 -0.00021 0.00007 1.87590 A7 1.93638 0.00002 0.00011 -0.00014 -0.00002 1.93636 A8 1.91782 -0.00006 -0.00028 -0.00001 -0.00029 1.91753 A9 1.93637 0.00001 0.00011 -0.00013 -0.00002 1.93635 A10 1.89084 0.00002 0.00003 0.00012 0.00015 1.89099 A11 1.89034 -0.00001 -0.00001 0.00003 0.00003 1.89036 A12 1.89081 0.00002 0.00004 0.00014 0.00018 1.89099 A13 2.02311 0.00009 0.00000 0.00032 0.00032 2.02343 A14 1.93555 -0.00011 -0.00022 -0.00021 -0.00043 1.93512 A15 2.15665 0.00006 0.00008 0.00021 0.00029 2.15694 A16 2.19099 0.00005 0.00015 0.00000 0.00014 2.19113 A17 1.96891 0.00002 0.00039 -0.00052 -0.00013 1.96879 A18 1.87856 0.00002 0.00124 0.00017 0.00141 1.87996 A19 1.88063 0.00004 -0.00100 0.00036 -0.00064 1.87999 A20 1.94404 -0.00004 0.00088 -0.00034 0.00054 1.94457 A21 1.94626 -0.00007 -0.00102 -0.00057 -0.00159 1.94467 A22 1.83905 0.00003 -0.00053 0.00104 0.00051 1.83955 A23 1.92822 -0.00008 0.00019 -0.00081 -0.00062 1.92760 A24 1.93782 -0.00003 0.00045 -0.00042 0.00003 1.93784 A25 1.93818 -0.00004 -0.00024 -0.00015 -0.00039 1.93779 A26 1.89257 0.00005 -0.00051 0.00037 -0.00014 1.89243 A27 1.89166 0.00006 0.00031 0.00051 0.00082 1.89248 A28 1.87358 0.00004 -0.00023 0.00057 0.00035 1.87392 D1 -1.05118 0.00001 0.00007 0.00010 0.00017 -1.05102 D2 3.14145 0.00001 0.00014 0.00005 0.00019 -3.14155 D3 1.05094 0.00001 0.00021 -0.00004 0.00017 1.05111 D4 1.03537 -0.00002 -0.00041 0.00028 -0.00012 1.03525 D5 -1.05518 -0.00002 -0.00033 0.00023 -0.00011 -1.05528 D6 3.13750 -0.00002 -0.00027 0.00015 -0.00012 3.13738 D7 -3.13744 0.00001 0.00030 -0.00018 0.00012 -3.13731 D8 1.05520 0.00001 0.00037 -0.00023 0.00014 1.05534 D9 -1.03531 0.00001 0.00044 -0.00031 0.00013 -1.03518 D10 3.14152 -0.00001 0.00084 -0.00086 -0.00002 3.14150 D11 1.01956 -0.00001 0.00095 -0.00083 0.00012 1.01967 D12 -1.01992 0.00001 0.00088 -0.00079 0.00010 -1.01982 D13 -3.13576 -0.00005 -0.00435 -0.00120 -0.00556 -3.14132 D14 0.00437 -0.00006 -0.00308 -0.00105 -0.00413 0.00024 D15 -3.11799 -0.00001 -0.01914 -0.00337 -0.02251 -3.14051 D16 1.01352 0.00002 -0.02139 -0.00272 -0.02411 0.98940 D17 -0.96202 -0.00005 -0.02089 -0.00418 -0.02507 -0.98709 D18 0.02510 0.00000 -0.02045 -0.00353 -0.02397 0.00112 D19 -2.12658 0.00003 -0.02269 -0.00288 -0.02557 -2.15215 D20 2.18107 -0.00004 -0.02220 -0.00433 -0.02653 2.15455 D21 -3.13879 0.00001 -0.00428 0.00120 -0.00308 3.14131 D22 -1.03833 0.00000 -0.00450 0.00085 -0.00365 -1.04197 D23 1.04484 0.00001 -0.00464 0.00120 -0.00345 1.04139 D24 -1.02393 0.00002 -0.00176 0.00081 -0.00095 -1.02488 D25 1.07654 0.00000 -0.00198 0.00046 -0.00152 1.07502 D26 -3.12348 0.00001 -0.00212 0.00080 -0.00132 -3.12480 D27 1.02521 -0.00001 -0.00252 0.00152 -0.00099 1.02421 D28 3.12567 -0.00002 -0.00273 0.00117 -0.00156 3.12411 D29 -1.07435 -0.00001 -0.00288 0.00152 -0.00136 -1.07571 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.041689 0.001800 NO RMS Displacement 0.014585 0.001200 NO Predicted change in Energy=-1.310998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015347 0.053636 -0.097305 2 6 0 0.139262 0.096866 1.414308 3 1 0 1.189960 0.081160 1.721453 4 1 0 -0.361534 -0.772693 1.853920 5 1 0 -0.323924 1.002447 1.819196 6 8 0 0.690973 1.219410 -0.622197 7 6 0 0.684238 1.350961 -1.968553 8 6 0 1.421982 2.607385 -2.392770 9 6 0 1.439926 2.800243 -3.907532 10 1 0 1.980181 3.715697 -4.170134 11 1 0 1.927106 1.956369 -4.405012 12 1 0 0.423616 2.871939 -4.306197 13 1 0 2.439151 2.551649 -1.983727 14 1 0 0.950170 3.459072 -1.885728 15 8 0 0.153516 0.558652 -2.717131 16 1 0 0.476881 -0.843670 -0.522260 17 1 0 -1.029149 0.072910 -0.425039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517299 0.000000 3 H 2.165261 1.094783 0.000000 4 H 2.152240 1.095531 1.775879 0.000000 5 H 2.165253 1.094784 1.774871 1.775878 0.000000 6 O 1.446033 2.389946 2.652791 3.347746 2.652827 7 C 2.373192 3.648768 3.935009 4.496093 3.935086 8 C 3.710717 4.737291 4.833475 5.713164 4.833702 9 C 4.908269 6.109170 6.256307 7.014661 6.256089 10 H 5.818866 6.904413 6.967432 7.868831 6.967259 11 H 5.082476 6.365424 6.449293 7.201381 6.687143 12 H 5.081761 6.364438 6.686427 7.200476 6.447811 13 H 3.958975 4.781432 4.625166 5.798502 4.949428 14 H 3.958453 4.780402 4.947681 5.797704 4.624369 15 O 2.671632 4.157191 4.582929 4.788764 4.582921 16 H 1.094879 2.179195 2.529435 2.520756 3.087370 17 H 1.094875 2.179210 3.087384 2.520795 2.529422 6 7 8 9 10 6 O 0.000000 7 C 1.352785 0.000000 8 C 2.365540 1.517507 0.000000 9 C 3.722014 2.535965 1.527095 0.000000 10 H 4.525634 3.481149 2.167709 1.094938 0.000000 11 H 4.047323 2.801351 2.174417 1.094054 1.775731 12 H 4.046503 2.801049 2.174380 1.094057 1.775764 13 H 2.585489 2.126406 1.097750 2.182034 2.519134 14 H 2.584527 2.126431 1.097757 2.182110 2.518985 15 O 2.261461 1.212348 2.431363 2.845460 3.926176 16 H 2.076565 2.636507 4.037550 5.066125 6.029488 17 H 2.076572 2.636579 4.037768 5.065810 6.029237 11 12 13 14 15 11 H 0.000000 12 H 1.763098 0.000000 13 H 2.545421 3.091737 0.000000 14 H 3.091814 2.545713 1.746450 0.000000 15 O 2.819252 2.819466 3.119943 3.120629 0.000000 16 H 5.001913 5.303468 4.185043 4.538352 2.624600 17 H 5.303494 5.000848 4.539026 4.185380 2.624562 16 17 16 H 0.000000 17 H 1.765699 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 -1.857530 0.431762 0.000036 2 6 0 -3.087599 -0.456567 0.000234 3 1 0 -3.107615 -1.097497 -0.887098 4 1 0 -3.992640 0.160757 0.000186 5 1 0 -3.107520 -1.097215 0.887773 6 8 0 -0.697779 -0.431944 0.000047 7 6 0 0.503355 0.190392 -0.000232 8 6 0 1.635745 -0.819816 -0.000581 9 6 0 3.014530 -0.163334 0.000624 10 1 0 3.800887 -0.925261 0.000615 11 1 0 3.147939 0.471376 -0.880455 12 1 0 3.146849 0.470303 0.882643 13 1 0 1.502455 -1.470662 -0.874474 14 1 0 1.501587 -1.472286 0.871975 15 8 0 0.634159 1.395663 -0.000239 16 1 0 -1.817060 1.077932 -0.882906 17 1 0 -1.816918 1.078169 0.882793 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8555223 1.2579153 1.1142257 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 311.5241683842 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= 3.47D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001380 -0.000084 0.000031 Ang= 0.16 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) = -347.022137393 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 0.000062592 0.000095061 0.000017301 2 6 -0.000006287 -0.000003114 -0.000013978 3 1 0.000004405 0.000001833 0.000003778 4 1 0.000002839 0.000005230 -0.000003796 5 1 0.000000768 0.000004255 0.000005323 6 8 -0.000050444 -0.000093492 0.000015053 7 6 0.000002506 0.000009016 -0.000029068 8 6 0.000013291 0.000024452 0.000140223 9 6 0.000008569 0.000029931 -0.000143319 10 1 -0.000002605 -0.000001910 0.000014549 11 1 -0.000003425 -0.000003781 0.000019972 12 1 0.000002655 0.000001013 0.000013764 13 1 -0.000008192 -0.000000813 -0.000019712 14 1 0.000006202 -0.000012600 -0.000030324 15 8 -0.000010382 -0.000024707 0.000037911 16 1 -0.000001463 -0.000021299 -0.000014993 17 1 -0.000021027 -0.000009077 -0.000012683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143319 RMS 0.000038082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095560 RMS 0.000020064 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 7 6 8 9 10 11 12 DE= -1.55D-06 DEPred=-1.31D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 5.8281D-01 1.8375D-01 Trust test= 1.18D+00 RLast= 6.12D-02 DXMaxT set to 3.47D-01 ITU= 1 1 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00042 0.00234 0.00237 0.00369 0.02187 Eigenvalues --- 0.03385 0.04859 0.04937 0.05209 0.05446 Eigenvalues --- 0.05461 0.05474 0.05576 0.05883 0.08515 Eigenvalues --- 0.11215 0.13186 0.13543 0.15257 0.15946 Eigenvalues --- 0.15986 0.16008 0.16059 0.16446 0.21503 Eigenvalues --- 0.22384 0.23769 0.25882 0.27187 0.27243 Eigenvalues --- 0.28645 0.31618 0.34521 0.34615 0.34719 Eigenvalues --- 0.34765 0.34812 0.34813 0.34816 0.34824 Eigenvalues --- 0.34844 0.34915 0.37170 0.38469 0.86276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.31184800D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15910 -0.14961 -0.11348 0.10676 -0.00277 Iteration 1 RMS(Cart)= 0.00113662 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86728 -0.00001 0.00000 -0.00001 -0.00001 2.86727 R2 2.73261 -0.00008 -0.00009 -0.00019 -0.00028 2.73232 R3 2.06902 0.00002 0.00003 0.00004 0.00007 2.06909 R4 2.06901 0.00002 0.00002 0.00005 0.00008 2.06909 R5 2.06884 0.00000 0.00001 0.00000 0.00001 2.06885 R6 2.07025 -0.00001 -0.00001 -0.00001 -0.00002 2.07023 R7 2.06884 0.00000 0.00001 0.00000 0.00001 2.06885 R8 2.55639 -0.00001 0.00008 -0.00009 -0.00002 2.55638 R9 2.86767 0.00004 0.00011 -0.00001 0.00011 2.86778 R10 2.29101 0.00000 0.00001 -0.00002 0.00000 2.29100 R11 2.88579 0.00010 0.00024 0.00014 0.00039 2.88618 R12 2.07445 -0.00001 -0.00007 -0.00001 -0.00008 2.07437 R13 2.07446 -0.00003 -0.00002 -0.00005 -0.00007 2.07439 R14 2.06913 -0.00001 -0.00001 -0.00001 -0.00002 2.06911 R15 2.06746 -0.00001 0.00001 -0.00003 -0.00002 2.06744 R16 2.06747 -0.00001 -0.00001 -0.00003 -0.00004 2.06743 A1 1.87601 0.00000 -0.00003 0.00007 0.00004 1.87606 A2 1.95584 0.00001 0.00000 0.00004 0.00003 1.95587 A3 1.95586 0.00000 0.00002 -0.00002 0.00000 1.95586 A4 1.89956 0.00000 0.00000 0.00004 0.00005 1.89960 A5 1.89957 0.00000 0.00004 -0.00001 0.00003 1.89959 A6 1.87590 -0.00001 -0.00003 -0.00012 -0.00015 1.87575 A7 1.93636 0.00000 0.00000 0.00000 0.00000 1.93636 A8 1.91753 0.00000 -0.00005 0.00003 -0.00002 1.91751 A9 1.93635 0.00001 -0.00001 0.00004 0.00003 1.93637 A10 1.89099 0.00000 0.00003 -0.00002 0.00001 1.89100 A11 1.89036 0.00000 0.00001 -0.00002 -0.00002 1.89034 A12 1.89099 0.00000 0.00003 -0.00002 0.00001 1.89100 A13 2.02343 0.00002 0.00014 -0.00006 0.00008 2.02351 A14 1.93512 0.00000 -0.00006 0.00004 -0.00001 1.93510 A15 2.15694 -0.00005 -0.00004 -0.00014 -0.00018 2.15676 A16 2.19113 0.00005 0.00009 0.00010 0.00019 2.19132 A17 1.96879 0.00002 0.00004 0.00001 0.00005 1.96884 A18 1.87996 0.00000 0.00009 0.00003 0.00013 1.88009 A19 1.87999 0.00000 0.00007 -0.00005 0.00002 1.88002 A20 1.94457 -0.00002 -0.00006 -0.00003 -0.00010 1.94448 A21 1.94467 -0.00002 -0.00018 -0.00009 -0.00027 1.94440 A22 1.83955 0.00001 0.00006 0.00013 0.00019 1.83974 A23 1.92760 -0.00001 -0.00014 0.00001 -0.00013 1.92747 A24 1.93784 -0.00002 -0.00005 -0.00010 -0.00015 1.93769 A25 1.93779 -0.00001 -0.00003 -0.00008 -0.00011 1.93768 A26 1.89243 0.00002 0.00003 0.00010 0.00013 1.89256 A27 1.89248 0.00001 0.00011 0.00001 0.00013 1.89261 A28 1.87392 0.00002 0.00008 0.00008 0.00015 1.87407 D1 -1.05102 0.00000 0.00002 -0.00009 -0.00007 -1.05109 D2 -3.14155 0.00000 0.00002 -0.00008 -0.00006 3.14157 D3 1.05111 0.00000 0.00002 -0.00010 -0.00008 1.05104 D4 1.03525 0.00000 0.00001 0.00003 0.00004 1.03529 D5 -1.05528 0.00000 0.00001 0.00004 0.00004 -1.05524 D6 3.13738 0.00000 0.00001 0.00002 0.00003 3.13741 D7 -3.13731 0.00000 -0.00002 -0.00011 -0.00013 -3.13744 D8 1.05534 0.00000 -0.00002 -0.00010 -0.00012 1.05522 D9 -1.03518 0.00000 -0.00002 -0.00011 -0.00013 -1.03532 D10 3.14150 0.00000 -0.00010 0.00020 0.00010 -3.14159 D11 1.01967 -0.00001 -0.00008 0.00009 0.00000 1.01968 D12 -1.01982 0.00001 -0.00007 0.00021 0.00014 -1.01969 D13 -3.14132 0.00000 -0.00081 0.00034 -0.00047 3.14140 D14 0.00024 0.00000 -0.00077 0.00039 -0.00038 -0.00014 D15 -3.14051 0.00000 -0.00168 -0.00017 -0.00185 3.14083 D16 0.98940 0.00001 -0.00169 -0.00016 -0.00185 0.98755 D17 -0.98709 -0.00001 -0.00184 -0.00031 -0.00214 -0.98923 D18 0.00112 0.00000 -0.00172 -0.00022 -0.00194 -0.00082 D19 -2.15215 0.00001 -0.00173 -0.00021 -0.00194 -2.15409 D20 2.15455 -0.00001 -0.00188 -0.00036 -0.00224 2.15231 D21 3.14131 0.00000 0.00010 0.00005 0.00015 3.14147 D22 -1.04197 0.00000 0.00002 0.00011 0.00013 -1.04184 D23 1.04139 0.00000 0.00006 0.00009 0.00015 1.04154 D24 -1.02488 0.00000 0.00020 0.00009 0.00028 -1.02460 D25 1.07502 0.00000 0.00011 0.00014 0.00026 1.07528 D26 -3.12480 0.00000 0.00016 0.00012 0.00028 -3.12452 D27 1.02421 0.00000 0.00011 0.00017 0.00028 1.02449 D28 3.12411 0.00000 0.00003 0.00022 0.00026 3.12437 D29 -1.07571 0.00000 0.00008 0.00020 0.00028 -1.07543 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003403 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-6.166538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015156 0.053779 -0.097268 2 6 0 0.139885 0.096536 1.414285 3 1 0 1.190738 0.080138 1.720878 4 1 0 -0.361183 -0.772850 1.853902 5 1 0 -0.322551 1.002279 1.819682 6 8 0 0.691020 1.219210 -0.622203 7 6 0 0.683573 1.351234 -1.968500 8 6 0 1.421221 2.607799 -2.392671 9 6 0 1.440641 2.799943 -3.907711 10 1 0 1.980920 3.715435 -4.170076 11 1 0 1.928604 1.955910 -4.404133 12 1 0 0.424690 2.871136 -4.307319 13 1 0 2.437996 2.552852 -1.982652 14 1 0 0.948369 3.459575 -1.886825 15 8 0 0.152247 0.559156 -2.716891 16 1 0 0.475918 -0.843720 -0.522747 17 1 0 -1.029541 0.073619 -0.424459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517293 0.000000 3 H 2.165258 1.094789 0.000000 4 H 2.152211 1.095520 1.775879 0.000000 5 H 2.165271 1.094789 1.774867 1.775879 0.000000 6 O 1.445884 2.389860 2.652778 3.347616 2.652770 7 C 2.373116 3.648712 3.935024 4.495999 3.935020 8 C 3.710648 4.737212 4.833578 5.713067 4.833462 9 C 4.908452 6.109338 6.256261 7.014813 6.256474 10 H 5.818910 6.904414 6.967289 7.868829 6.967381 11 H 5.082172 6.364807 6.448157 7.200852 6.686777 12 H 5.082297 6.365239 6.686977 7.201172 6.449119 13 H 3.958559 4.780584 4.624511 5.797831 4.947994 14 H 3.958895 4.781318 4.949228 5.798395 4.625120 15 O 2.671446 4.157016 4.582762 4.788528 4.582825 16 H 1.094915 2.179241 2.529492 2.520758 3.087432 17 H 1.094915 2.179234 3.087419 2.520742 2.529509 6 7 8 9 10 6 O 0.000000 7 C 1.352776 0.000000 8 C 2.365572 1.517565 0.000000 9 C 3.722259 2.536227 1.527299 0.000000 10 H 4.525747 3.481306 2.167785 1.094926 0.000000 11 H 4.046892 2.801436 2.174483 1.094044 1.775795 12 H 4.047206 2.801285 2.174465 1.094035 1.775818 13 H 2.584830 2.126520 1.097709 2.182114 2.518996 14 H 2.585485 2.126474 1.097721 2.182069 2.518901 15 O 2.261342 1.212346 2.431533 2.845899 3.926562 16 H 2.076498 2.636502 4.037722 5.066059 6.029423 17 H 2.076491 2.636498 4.037594 5.066329 6.029540 11 12 13 14 15 11 H 0.000000 12 H 1.763170 0.000000 13 H 2.545464 3.091728 0.000000 14 H 3.091716 2.545445 1.746516 0.000000 15 O 2.820134 2.819386 3.120669 3.120136 0.000000 16 H 5.001338 5.303373 4.185424 4.538972 2.624327 17 H 5.303909 5.001749 4.538543 4.185134 2.624426 16 17 16 H 0.000000 17 H 1.765666 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 -1.857505 0.431679 -0.000003 2 6 0 -3.087545 -0.456679 -0.000198 3 1 0 -3.107441 -1.097362 -0.887718 4 1 0 -3.992580 0.160635 -0.000184 5 1 0 -3.107573 -1.097598 0.887149 6 8 0 -0.697814 -0.431859 -0.000005 7 6 0 0.503320 0.190459 0.000163 8 6 0 1.635728 -0.819815 0.000421 9 6 0 3.014747 -0.163349 -0.000459 10 1 0 3.800938 -0.925429 -0.000112 11 1 0 3.147301 0.470090 -0.882569 12 1 0 3.147763 0.471437 0.880601 13 1 0 1.501843 -1.472011 -0.872323 14 1 0 1.502450 -1.470777 0.874193 15 8 0 0.633918 1.395750 0.000164 16 1 0 -1.816935 1.078161 -0.882756 17 1 0 -1.817076 1.077952 0.882910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8550610 1.2578922 1.1141992 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 311.5221239084 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= 3.47D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000009 -0.000012 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) = -347.022137464 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 0.000015233 0.000025426 0.000007861 2 6 -0.000000494 -0.000002037 -0.000009983 3 1 0.000001965 0.000001237 0.000003179 4 1 0.000000782 0.000000941 0.000001462 5 1 0.000000363 0.000001763 0.000001590 6 8 -0.000008177 -0.000010932 0.000014241 7 6 0.000002654 0.000003848 -0.000019687 8 6 0.000000032 -0.000000074 0.000010794 9 6 0.000001589 -0.000003844 -0.000014636 10 1 -0.000002120 -0.000001173 0.000003908 11 1 -0.000002310 -0.000000323 0.000002003 12 1 -0.000001207 -0.000000617 0.000000066 13 1 -0.000000667 -0.000000309 -0.000000595 14 1 0.000000652 -0.000002040 -0.000000129 15 8 -0.000000245 0.000001106 0.000000112 16 1 -0.000003285 -0.000006346 0.000000367 17 1 -0.000004766 -0.000006625 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025426 RMS 0.000006822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015831 RMS 0.000003699 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 7 6 8 9 10 11 12 13 DE= -7.09D-08 DEPred=-6.17D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.06D-03 DXMaxT set to 3.47D-01 ITU= 0 1 1 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00042 0.00233 0.00237 0.00369 0.02183 Eigenvalues --- 0.03382 0.04819 0.04916 0.05207 0.05424 Eigenvalues --- 0.05457 0.05476 0.05577 0.05713 0.08439 Eigenvalues --- 0.11275 0.13184 0.13546 0.14710 0.15715 Eigenvalues --- 0.15969 0.16009 0.16108 0.16459 0.21404 Eigenvalues --- 0.22421 0.23021 0.25664 0.26232 0.27474 Eigenvalues --- 0.28479 0.33078 0.34096 0.34523 0.34668 Eigenvalues --- 0.34768 0.34811 0.34813 0.34822 0.34829 Eigenvalues --- 0.34843 0.34970 0.36699 0.39290 0.86240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.09548319D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02791 -0.01091 -0.03889 0.02812 -0.00623 Iteration 1 RMS(Cart)= 0.00042697 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86727 -0.00001 0.00000 -0.00002 -0.00002 2.86725 R2 2.73232 -0.00001 -0.00003 -0.00003 -0.00005 2.73227 R3 2.06909 0.00000 0.00001 0.00001 0.00002 2.06910 R4 2.06909 0.00000 0.00001 0.00001 0.00002 2.06911 R5 2.06885 0.00000 0.00000 0.00001 0.00001 2.06886 R6 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R7 2.06885 0.00000 0.00000 0.00000 0.00000 2.06886 R8 2.55638 0.00001 0.00001 0.00003 0.00004 2.55641 R9 2.86778 -0.00001 0.00000 -0.00002 -0.00002 2.86776 R10 2.29100 0.00000 0.00001 -0.00001 0.00000 2.29100 R11 2.88618 0.00001 0.00003 0.00001 0.00004 2.88622 R12 2.07437 0.00000 0.00001 0.00000 0.00000 2.07437 R13 2.07439 0.00000 -0.00002 0.00000 -0.00002 2.07437 R14 2.06911 0.00000 0.00000 0.00000 -0.00001 2.06910 R15 2.06744 0.00000 0.00000 -0.00001 -0.00001 2.06743 R16 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 A1 1.87606 0.00000 0.00000 0.00001 0.00001 1.87607 A2 1.95587 0.00000 0.00001 -0.00003 -0.00002 1.95585 A3 1.95586 0.00000 0.00001 -0.00001 -0.00001 1.95586 A4 1.89960 0.00000 0.00000 0.00003 0.00004 1.89964 A5 1.89959 0.00000 0.00000 0.00005 0.00005 1.89964 A6 1.87575 0.00000 -0.00001 -0.00005 -0.00006 1.87568 A7 1.93636 0.00000 0.00000 0.00002 0.00002 1.93638 A8 1.91751 0.00000 0.00000 0.00000 0.00000 1.91750 A9 1.93637 0.00000 0.00000 0.00000 0.00001 1.93638 A10 1.89100 0.00000 0.00000 -0.00001 -0.00001 1.89099 A11 1.89034 0.00000 0.00000 -0.00001 -0.00001 1.89033 A12 1.89100 0.00000 0.00000 -0.00001 -0.00001 1.89099 A13 2.02351 0.00002 0.00001 0.00005 0.00006 2.02357 A14 1.93510 -0.00001 -0.00001 -0.00002 -0.00004 1.93507 A15 2.15676 0.00001 0.00000 0.00001 0.00001 2.15677 A16 2.19132 0.00000 0.00001 0.00001 0.00002 2.19134 A17 1.96884 0.00000 -0.00001 0.00000 -0.00001 1.96883 A18 1.88009 0.00000 -0.00005 0.00002 -0.00003 1.88006 A19 1.88002 0.00000 0.00006 -0.00003 0.00003 1.88005 A20 1.94448 0.00000 -0.00006 0.00002 -0.00003 1.94444 A21 1.94440 0.00000 0.00003 0.00000 0.00003 1.94443 A22 1.83974 0.00000 0.00003 -0.00002 0.00001 1.83975 A23 1.92747 -0.00001 -0.00002 -0.00002 -0.00004 1.92743 A24 1.93769 0.00000 -0.00003 0.00001 -0.00002 1.93768 A25 1.93768 0.00000 0.00000 0.00000 0.00000 1.93768 A26 1.89256 0.00000 0.00003 0.00002 0.00004 1.89261 A27 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A28 1.87407 0.00000 0.00002 0.00000 0.00002 1.87409 D1 -1.05109 0.00000 -0.00001 0.00004 0.00003 -1.05105 D2 3.14157 0.00000 -0.00001 0.00003 0.00003 -3.14158 D3 1.05104 0.00000 0.00000 0.00004 0.00004 1.05107 D4 1.03529 0.00000 0.00000 0.00007 0.00007 1.03536 D5 -1.05524 0.00000 0.00000 0.00007 0.00007 -1.05517 D6 3.13741 0.00000 0.00000 0.00007 0.00007 3.13749 D7 -3.13744 0.00000 -0.00001 -0.00003 -0.00003 -3.13747 D8 1.05522 0.00000 -0.00001 -0.00003 -0.00004 1.05518 D9 -1.03532 0.00000 -0.00001 -0.00002 -0.00003 -1.03535 D10 -3.14159 0.00000 -0.00004 0.00002 -0.00002 3.14158 D11 1.01968 0.00000 -0.00005 0.00003 -0.00002 1.01966 D12 -1.01969 0.00000 -0.00003 0.00004 0.00001 -1.01968 D13 3.14140 0.00000 0.00009 0.00008 0.00017 3.14157 D14 -0.00014 0.00000 0.00003 0.00010 0.00012 -0.00002 D15 3.14083 0.00000 0.00066 -0.00002 0.00065 3.14147 D16 0.98755 0.00000 0.00077 -0.00006 0.00071 0.98827 D17 -0.98923 0.00000 0.00073 -0.00003 0.00070 -0.98853 D18 -0.00082 0.00000 0.00073 -0.00004 0.00069 -0.00013 D19 -2.15409 0.00000 0.00084 -0.00008 0.00076 -2.15333 D20 2.15231 0.00000 0.00080 -0.00005 0.00075 2.15306 D21 3.14147 0.00000 0.00024 -0.00012 0.00012 3.14159 D22 -1.04184 0.00000 0.00024 -0.00010 0.00014 -1.04171 D23 1.04154 0.00000 0.00025 -0.00010 0.00015 1.04169 D24 -1.02460 0.00000 0.00013 -0.00008 0.00005 -1.02455 D25 1.07528 0.00000 0.00013 -0.00006 0.00007 1.07534 D26 -3.12452 0.00000 0.00014 -0.00006 0.00008 -3.12444 D27 1.02449 0.00000 0.00014 -0.00008 0.00007 1.02456 D28 3.12437 0.00000 0.00015 -0.00007 0.00008 3.12445 D29 -1.07543 0.00000 0.00016 -0.00006 0.00010 -1.07534 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001177 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-3.440476D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4459 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0948 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0948 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3528 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5176 -DE/DX = 0.0 ! ! R10 R(7,15) 1.2123 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5273 -DE/DX = 0.0 ! ! R12 R(8,13) 1.0977 -DE/DX = 0.0 ! ! R13 R(8,14) 1.0977 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R15 R(9,11) 1.094 -DE/DX = 0.0 ! ! R16 R(9,12) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.4901 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0633 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.0627 -DE/DX = 0.0 ! ! A4 A(6,1,16) 108.8393 -DE/DX = 0.0 ! ! A5 A(6,1,17) 108.8387 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4725 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.945 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.8651 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.9459 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3462 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3088 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3462 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9385 -DE/DX = 0.0 ! ! A14 A(6,7,8) 110.8733 -DE/DX = 0.0 ! ! A15 A(6,7,15) 123.5732 -DE/DX = 0.0 ! ! A16 A(8,7,15) 125.5535 -DE/DX = 0.0 ! ! A17 A(7,8,9) 112.8061 -DE/DX = 0.0 ! ! A18 A(7,8,13) 107.7212 -DE/DX = 0.0 ! ! A19 A(7,8,14) 107.717 -DE/DX = 0.0 ! ! A20 A(9,8,13) 111.4103 -DE/DX = 0.0 ! ! A21 A(9,8,14) 111.406 -DE/DX = 0.0 ! ! A22 A(13,8,14) 105.4094 -DE/DX = 0.0 ! ! A23 A(8,9,10) 110.4359 -DE/DX = 0.0 ! ! A24 A(8,9,11) 111.0217 -DE/DX = 0.0 ! ! A25 A(8,9,12) 111.0209 -DE/DX = 0.0 ! ! A26 A(10,9,11) 108.4358 -DE/DX = 0.0 ! ! A27 A(10,9,12) 108.4385 -DE/DX = 0.0 ! ! A28 A(11,9,12) 107.3766 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.2228 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -180.0011 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.22 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 59.3176 -DE/DX = 0.0 ! ! D5 D(16,1,2,4) -60.4607 -DE/DX = 0.0 ! ! D6 D(16,1,2,5) 179.7604 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -179.7622 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) 60.4596 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -59.3193 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0002 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 58.4232 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -58.4238 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 179.9888 -DE/DX = 0.0 ! ! D14 D(1,6,7,15) -0.0083 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 179.9562 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 56.5827 -DE/DX = 0.0 ! ! D17 D(6,7,8,14) -56.6787 -DE/DX = 0.0 ! ! D18 D(15,7,8,9) -0.0469 -DE/DX = 0.0 ! ! D19 D(15,7,8,13) -123.4204 -DE/DX = 0.0 ! ! D20 D(15,7,8,14) 123.3183 -DE/DX = 0.0 ! ! D21 D(7,8,9,10) 179.9927 -DE/DX = 0.0 ! ! D22 D(7,8,9,11) -59.6933 -DE/DX = 0.0 ! ! D23 D(7,8,9,12) 59.6759 -DE/DX = 0.0 ! ! D24 D(13,8,9,10) -58.7052 -DE/DX = 0.0 ! ! D25 D(13,8,9,11) 61.6088 -DE/DX = 0.0 ! ! D26 D(13,8,9,12) -179.0221 -DE/DX = 0.0 ! ! D27 D(14,8,9,10) 58.6992 -DE/DX = 0.0 ! ! D28 D(14,8,9,11) 179.0132 -DE/DX = 0.0 ! ! D29 D(14,8,9,12) -61.6177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015156 0.053779 -0.097268 2 6 0 0.139885 0.096536 1.414285 3 1 0 1.190738 0.080138 1.720878 4 1 0 -0.361183 -0.772850 1.853902 5 1 0 -0.322551 1.002279 1.819682 6 8 0 0.691020 1.219210 -0.622203 7 6 0 0.683573 1.351234 -1.968500 8 6 0 1.421221 2.607799 -2.392671 9 6 0 1.440641 2.799943 -3.907711 10 1 0 1.980920 3.715435 -4.170076 11 1 0 1.928604 1.955910 -4.404133 12 1 0 0.424690 2.871136 -4.307319 13 1 0 2.437996 2.552852 -1.982652 14 1 0 0.948369 3.459575 -1.886825 15 8 0 0.152247 0.559156 -2.716891 16 1 0 0.475918 -0.843720 -0.522747 17 1 0 -1.029541 0.073619 -0.424459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517293 0.000000 3 H 2.165258 1.094789 0.000000 4 H 2.152211 1.095520 1.775879 0.000000 5 H 2.165271 1.094789 1.774867 1.775879 0.000000 6 O 1.445884 2.389860 2.652778 3.347616 2.652770 7 C 2.373116 3.648712 3.935024 4.495999 3.935020 8 C 3.710648 4.737212 4.833578 5.713067 4.833462 9 C 4.908452 6.109338 6.256261 7.014813 6.256474 10 H 5.818910 6.904414 6.967289 7.868829 6.967381 11 H 5.082172 6.364807 6.448157 7.200852 6.686777 12 H 5.082297 6.365239 6.686977 7.201172 6.449119 13 H 3.958559 4.780584 4.624511 5.797831 4.947994 14 H 3.958895 4.781318 4.949228 5.798395 4.625120 15 O 2.671446 4.157016 4.582762 4.788528 4.582825 16 H 1.094915 2.179241 2.529492 2.520758 3.087432 17 H 1.094915 2.179234 3.087419 2.520742 2.529509 6 7 8 9 10 6 O 0.000000 7 C 1.352776 0.000000 8 C 2.365572 1.517565 0.000000 9 C 3.722259 2.536227 1.527299 0.000000 10 H 4.525747 3.481306 2.167785 1.094926 0.000000 11 H 4.046892 2.801436 2.174483 1.094044 1.775795 12 H 4.047206 2.801285 2.174465 1.094035 1.775818 13 H 2.584830 2.126520 1.097709 2.182114 2.518996 14 H 2.585485 2.126474 1.097721 2.182069 2.518901 15 O 2.261342 1.212346 2.431533 2.845899 3.926562 16 H 2.076498 2.636502 4.037722 5.066059 6.029423 17 H 2.076491 2.636498 4.037594 5.066329 6.029540 11 12 13 14 15 11 H 0.000000 12 H 1.763170 0.000000 13 H 2.545464 3.091728 0.000000 14 H 3.091716 2.545445 1.746516 0.000000 15 O 2.820134 2.819386 3.120669 3.120136 0.000000 16 H 5.001338 5.303373 4.185424 4.538972 2.624327 17 H 5.303909 5.001749 4.538543 4.185134 2.624426 16 17 16 H 0.000000 17 H 1.765666 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 -1.857505 0.431679 -0.000003 2 6 0 -3.087545 -0.456679 -0.000198 3 1 0 -3.107441 -1.097362 -0.887718 4 1 0 -3.992580 0.160635 -0.000184 5 1 0 -3.107573 -1.097598 0.887149 6 8 0 -0.697814 -0.431859 -0.000005 7 6 0 0.503320 0.190459 0.000163 8 6 0 1.635728 -0.819815 0.000421 9 6 0 3.014747 -0.163349 -0.000459 10 1 0 3.800938 -0.925429 -0.000112 11 1 0 3.147301 0.470090 -0.882569 12 1 0 3.147763 0.471437 0.880601 13 1 0 1.501843 -1.472011 -0.872323 14 1 0 1.502450 -1.470777 0.874193 15 8 0 0.633918 1.395750 0.000164 16 1 0 -1.816935 1.078161 -0.882756 17 1 0 -1.817076 1.077952 0.882910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8550610 1.2578922 1.1141992 ********************************************************************** 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 -- -19.18445 -19.13069 -10.30850 -10.24150 -10.19808 Alpha occ. eigenvalues -- -10.18581 -10.17728 -1.09417 -1.00749 -0.79061 Alpha occ. eigenvalues -- -0.76061 -0.66711 -0.61613 -0.55767 -0.49473 Alpha occ. eigenvalues -- -0.49324 -0.45879 -0.45750 -0.41028 -0.40331 Alpha occ. eigenvalues -- -0.40061 -0.37000 -0.36697 -0.36247 -0.34418 Alpha occ. eigenvalues -- -0.34337 -0.29549 -0.26624 Alpha virt. eigenvalues -- 0.01811 0.09706 0.10790 0.12807 0.14638 Alpha virt. eigenvalues -- 0.15088 0.15608 0.15869 0.16793 0.17816 Alpha virt. eigenvalues -- 0.19015 0.20496 0.23021 0.23566 0.25765 Alpha virt. eigenvalues -- 0.30934 0.36735 0.52172 0.52507 0.52870 Alpha virt. eigenvalues -- 0.53822 0.54062 0.55920 0.57532 0.59203 Alpha virt. eigenvalues -- 0.64377 0.65958 0.67449 0.67901 0.73159 Alpha virt. eigenvalues -- 0.75540 0.77768 0.82073 0.84544 0.86137 Alpha virt. eigenvalues -- 0.87949 0.88304 0.89496 0.90159 0.90625 Alpha virt. eigenvalues -- 0.91506 0.94038 0.95436 0.96988 0.99384 Alpha virt. eigenvalues -- 1.01753 1.08304 1.12573 1.15419 1.25475 Alpha virt. eigenvalues -- 1.36766 1.38231 1.38378 1.41537 1.49674 Alpha virt. eigenvalues -- 1.51298 1.56332 1.60227 1.68891 1.74533 Alpha virt. eigenvalues -- 1.78233 1.79959 1.84383 1.87217 1.90133 Alpha virt. eigenvalues -- 1.90706 1.95179 1.95259 1.99505 2.00670 Alpha virt. eigenvalues -- 2.02932 2.12593 2.13804 2.18284 2.20730 Alpha virt. eigenvalues -- 2.29234 2.30954 2.32847 2.33098 2.34532 Alpha virt. eigenvalues -- 2.41766 2.47333 2.53467 2.62173 2.68439 Alpha virt. eigenvalues -- 2.68656 2.76701 2.95506 3.05077 3.16503 Alpha virt. eigenvalues -- 3.97936 4.12157 4.15549 4.21067 4.32818 Alpha virt. eigenvalues -- 4.41508 4.53160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809296 0.370674 -0.029404 -0.030158 -0.029402 0.195426 2 C 0.370674 5.094751 0.373408 0.365593 0.373407 -0.044583 3 H -0.029404 0.373408 0.553070 -0.027348 -0.030745 0.001058 4 H -0.030158 0.365593 -0.027348 0.564610 -0.027349 0.002859 5 H -0.029402 0.373407 -0.030745 -0.027349 0.553070 0.001058 6 O 0.195426 -0.044583 0.001058 0.002859 0.001058 8.285552 7 C -0.012840 0.004707 -0.000064 -0.000045 -0.000064 0.258817 8 C 0.006498 -0.000081 -0.000017 0.000006 -0.000017 -0.098715 9 C -0.000209 0.000001 0.000000 0.000000 0.000000 0.003244 10 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000031 11 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000068 12 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000068 13 H -0.000163 -0.000018 0.000002 0.000000 0.000004 0.002715 14 H -0.000164 -0.000018 0.000004 0.000000 0.000002 0.002704 15 O 0.001597 0.000941 -0.000011 0.000016 -0.000011 -0.075810 16 H 0.375015 -0.039389 -0.005734 -0.000120 0.005031 -0.034957 17 H 0.375015 -0.039391 0.005031 -0.000120 -0.005734 -0.034961 7 8 9 10 11 12 1 C -0.012840 0.006498 -0.000209 0.000001 -0.000004 -0.000004 2 C 0.004707 -0.000081 0.000001 0.000000 0.000000 0.000000 3 H -0.000064 -0.000017 0.000000 0.000000 0.000000 0.000000 4 H -0.000045 0.000006 0.000000 0.000000 0.000000 0.000000 5 H -0.000064 -0.000017 0.000000 0.000000 0.000000 0.000000 6 O 0.258817 -0.098715 0.003244 -0.000031 0.000068 0.000068 7 C 4.306534 0.356647 -0.034543 0.004424 -0.004008 -0.004011 8 C 0.356647 5.200964 0.343386 -0.028625 -0.033321 -0.033314 9 C -0.034543 0.343386 5.051925 0.365485 0.382754 0.382743 10 H 0.004424 -0.028625 0.365485 0.581178 -0.029924 -0.029918 11 H -0.004008 -0.033321 0.382754 -0.029924 0.546940 -0.028384 12 H -0.004011 -0.033314 0.382743 -0.029918 -0.028384 0.546890 13 H -0.026063 0.361015 -0.032950 -0.002475 -0.003613 0.004517 14 H -0.026056 0.361022 -0.032942 -0.002477 0.004517 -0.003612 15 O 0.561858 -0.082873 0.005924 0.000414 0.002974 0.002987 16 H -0.004294 0.000189 0.000012 0.000000 -0.000003 0.000000 17 H -0.004292 0.000189 0.000012 0.000000 0.000000 -0.000003 13 14 15 16 17 1 C -0.000163 -0.000164 0.001597 0.375015 0.375015 2 C -0.000018 -0.000018 0.000941 -0.039389 -0.039391 3 H 0.000002 0.000004 -0.000011 -0.005734 0.005031 4 H 0.000000 0.000000 0.000016 -0.000120 -0.000120 5 H 0.000004 0.000002 -0.000011 0.005031 -0.005734 6 O 0.002715 0.002704 -0.075810 -0.034957 -0.034961 7 C -0.026063 -0.026056 0.561858 -0.004294 -0.004292 8 C 0.361015 0.361022 -0.082873 0.000189 0.000189 9 C -0.032950 -0.032942 0.005924 0.000012 0.000012 10 H -0.002475 -0.002477 0.000414 0.000000 0.000000 11 H -0.003613 0.004517 0.002974 -0.000003 0.000000 12 H 0.004517 -0.003612 0.002987 0.000000 -0.000003 13 H 0.555052 -0.030307 0.001051 -0.000009 0.000001 14 H -0.030307 0.555033 0.001044 0.000001 -0.000009 15 O 0.001051 0.001044 8.045781 0.006232 0.006231 16 H -0.000009 0.000001 0.006232 0.586073 -0.046292 17 H 0.000001 -0.000009 0.006231 -0.046292 0.586086 Mulliken charges: 1 1 C -0.031173 2 C -0.460002 3 H 0.160751 4 H 0.152055 5 H 0.160750 6 O -0.464511 7 C 0.623294 8 C -0.352952 9 C -0.434842 10 H 0.141949 11 H 0.162003 12 H 0.162040 13 H 0.171243 14 H 0.171258 15 O -0.478345 16 H 0.158245 17 H 0.158236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.285308 2 C 0.013554 6 O -0.464511 7 C 0.623294 8 C -0.010450 9 C 0.031150 15 O -0.478345 Electronic spatial extent (au): = 1087.2089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9103 Y= -1.5952 Z= 0.0003 Tot= 1.8367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8635 YY= -46.6512 ZZ= -41.5406 XY= -3.5480 XZ= 0.0006 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1549 YY= -4.6328 ZZ= 0.4779 XY= -3.5480 XZ= 0.0006 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8513 YYY= -3.1487 ZZZ= 0.0013 XYY= -2.5777 XXY= 0.9923 XXZ= 0.0018 XZZ= -0.2300 YZZ= 1.0624 YYZ= -0.0001 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.8430 YYYY= -198.4981 ZZZZ= -64.5517 XXXY= -7.1092 XXXZ= 0.0067 YYYX= -2.7921 YYYZ= 0.0021 ZZZX= 0.0002 ZZZY= -0.0025 XXYY= -227.2531 XXZZ= -206.6264 YYZZ= -39.3636 XXYZ= -0.0006 YYXZ= 0.0023 ZZXY= 2.6777 N-N= 3.115221239084D+02 E-N=-1.432193289565D+03 KE= 3.438102548125D+02 B after Tr= 0.077317 0.001069 -0.012141 Rot= 0.999732 0.003000 0.015863 -0.016598 Ang= 2.65 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,9,A11,10,D10,0 H,8,B13,9,A12,10,D11,0 O,7,B14,8,A13,9,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51729292 B2=1.09478864 B3=1.09552049 B4=1.09478946 B5=1.44588361 B6=1.35277589 B7=1.51756466 B8=1.52729919 B9=1.0949259 B10=1.09404442 B11=1.09403513 B12=1.09770911 B13=1.0977208 B14=1.21234592 B15=1.09491474 B16=1.09491502 A1=110.94500709 A2=109.86507589 A3=110.94593981 A4=107.49011095 A5=115.93853562 A6=110.87328682 A7=112.8061065 A8=110.4359124 A9=111.02172877 A10=111.02085484 A11=111.41026066 A12=111.40598973 A13=125.55352933 A14=112.06330643 A15=112.06270896 D1=-119.77828789 D2=120.4428332 D3=-60.22279769 D4=-179.99976905 D5=179.98875982 D6=179.95618111 D7=179.99274668 D8=-59.69325521 D9=59.67587227 D10=-58.70520773 D11=58.69920869 D12=-0.04686672 D13=59.31760122 D14=-179.76215984 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\22-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Ethyl Propionate\ \0,1\C,0.0190983661,0.0669473936,-0.0839707136\C,0.1438270318,0.109704 7098,1.4275822522\H,1.194681023,0.0933059438,1.734175025\H,-0.35724083 98,-0.759681685,1.8671996063\H,-0.3186089502,1.0154475455,1.8329793968 \O,0.6949629462,1.2323787333,-0.6089052549\C,0.6875155406,1.3644018237 ,-1.9552027841\C,1.4251633838,2.6209675358,-2.3793734672\C,1.444583782 7,2.813110882,-3.8944135937\H,1.9848624441,3.7286031747,-4.1567789241\ H,1.9325465383,1.969078448,-4.3908355741\H,0.4286321691,2.8843042662,- 4.2940217609\H,2.4419380321,2.5660201834,-1.9693546986\H,0.9523115807, 3.4727433949,-1.8735276257\O,0.1561891182,0.5723243485,-2.703593155\H, 0.4798603405,-0.8305517142,-0.5094493154\H,-1.0255983813,0.0867868719, -0.4111617777\\Version=EM64L-G09RevD.01\State=1-A\HF=-347.0221375\RMSD =5.333e-09\RMSF=6.822e-06\Dipole=0.2082442,0.2740842,0.6353494\Quadrup ole=0.2595306,0.8531754,-1.112706,0.0781966,-2.1955281,-3.4469365\PG=C 01 [X(C5H10O2)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 5 minutes 43.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 16:01:48 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-13362/324169/Gau-4355.chk" ---------------- Ethyl Propionate ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0151558347,0.0537791474,-0.0972681343 C,0,0.1398845004,0.0965364637,1.4142848316 H,0,1.1907384916,0.0801376976,1.7208776044 H,0,-0.3611833712,-0.7728499312,1.8539021857 H,0,-0.3225514815,1.0022792994,1.8196819762 O,0,0.6910204149,1.2192104871,-0.6222026756 C,0,0.6835730092,1.3512335776,-1.9685002048 C,0,1.4212208525,2.6077992896,-2.3926708878 C,0,1.4406412513,2.7999426358,-3.9077110143 H,0,1.9809199128,3.7154349286,-4.1700763447 H,0,1.9286040069,1.9559102018,-4.4041329947 H,0,0.4246896377,2.8711360201,-4.3073191815 H,0,2.4379955007,2.5528519372,-1.9826521192 H,0,0.9483690494,3.4595751487,-1.8868250463 O,0,0.1522465868,0.5591561023,-2.7168905756 H,0,0.4759178091,-0.8437199603,-0.522746736 H,0,-1.0295409126,0.0736186257,-0.4244591983 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4459 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0955 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3528 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5176 calculate D2E/DX2 analytically ! ! R10 R(7,15) 1.2123 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.5273 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(8,14) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.094 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.4901 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 112.0633 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 112.0627 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 108.8393 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 108.8387 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4725 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.945 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.8651 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.9459 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.3462 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.3088 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.3462 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.9385 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 110.8733 calculate D2E/DX2 analytically ! ! A15 A(6,7,15) 123.5732 calculate D2E/DX2 analytically ! ! A16 A(8,7,15) 125.5535 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 112.8061 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 107.7212 calculate D2E/DX2 analytically ! ! A19 A(7,8,14) 107.717 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 111.4103 calculate D2E/DX2 analytically ! ! A21 A(9,8,14) 111.406 calculate D2E/DX2 analytically ! ! A22 A(13,8,14) 105.4094 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 110.4359 calculate D2E/DX2 analytically ! ! A24 A(8,9,11) 111.0217 calculate D2E/DX2 analytically ! ! A25 A(8,9,12) 111.0209 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 108.4358 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 108.4385 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 107.3766 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.2228 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 179.9989 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.22 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 59.3176 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,4) -60.4607 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,5) 179.7604 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -179.7622 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,4) 60.4596 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,5) -59.3193 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -179.9998 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) 58.4232 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -58.4238 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 179.9888 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,15) -0.0083 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 179.9562 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) 56.5827 calculate D2E/DX2 analytically ! ! D17 D(6,7,8,14) -56.6787 calculate D2E/DX2 analytically ! ! D18 D(15,7,8,9) -0.0469 calculate D2E/DX2 analytically ! ! D19 D(15,7,8,13) -123.4204 calculate D2E/DX2 analytically ! ! D20 D(15,7,8,14) 123.3183 calculate D2E/DX2 analytically ! ! D21 D(7,8,9,10) 179.9927 calculate D2E/DX2 analytically ! ! D22 D(7,8,9,11) -59.6933 calculate D2E/DX2 analytically ! ! D23 D(7,8,9,12) 59.6759 calculate D2E/DX2 analytically ! ! D24 D(13,8,9,10) -58.7052 calculate D2E/DX2 analytically ! ! D25 D(13,8,9,11) 61.6088 calculate D2E/DX2 analytically ! ! D26 D(13,8,9,12) -179.0221 calculate D2E/DX2 analytically ! ! D27 D(14,8,9,10) 58.6992 calculate D2E/DX2 analytically ! ! D28 D(14,8,9,11) 179.0132 calculate D2E/DX2 analytically ! ! D29 D(14,8,9,12) -61.6177 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 0.015156 0.053779 -0.097268 2 6 0 0.139885 0.096536 1.414285 3 1 0 1.190738 0.080138 1.720878 4 1 0 -0.361183 -0.772850 1.853902 5 1 0 -0.322551 1.002279 1.819682 6 8 0 0.691020 1.219210 -0.622203 7 6 0 0.683573 1.351234 -1.968500 8 6 0 1.421221 2.607799 -2.392671 9 6 0 1.440641 2.799943 -3.907711 10 1 0 1.980920 3.715435 -4.170076 11 1 0 1.928604 1.955910 -4.404133 12 1 0 0.424690 2.871136 -4.307319 13 1 0 2.437996 2.552852 -1.982652 14 1 0 0.948369 3.459575 -1.886825 15 8 0 0.152247 0.559156 -2.716891 16 1 0 0.475918 -0.843720 -0.522747 17 1 0 -1.029541 0.073619 -0.424459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517293 0.000000 3 H 2.165258 1.094789 0.000000 4 H 2.152211 1.095520 1.775879 0.000000 5 H 2.165271 1.094789 1.774867 1.775879 0.000000 6 O 1.445884 2.389860 2.652778 3.347616 2.652770 7 C 2.373116 3.648712 3.935024 4.495999 3.935020 8 C 3.710648 4.737212 4.833578 5.713067 4.833462 9 C 4.908452 6.109338 6.256261 7.014813 6.256474 10 H 5.818910 6.904414 6.967289 7.868829 6.967381 11 H 5.082172 6.364807 6.448157 7.200852 6.686777 12 H 5.082297 6.365239 6.686977 7.201172 6.449119 13 H 3.958559 4.780584 4.624511 5.797831 4.947994 14 H 3.958895 4.781318 4.949228 5.798395 4.625120 15 O 2.671446 4.157016 4.582762 4.788528 4.582825 16 H 1.094915 2.179241 2.529492 2.520758 3.087432 17 H 1.094915 2.179234 3.087419 2.520742 2.529509 6 7 8 9 10 6 O 0.000000 7 C 1.352776 0.000000 8 C 2.365572 1.517565 0.000000 9 C 3.722259 2.536227 1.527299 0.000000 10 H 4.525747 3.481306 2.167785 1.094926 0.000000 11 H 4.046892 2.801436 2.174483 1.094044 1.775795 12 H 4.047206 2.801285 2.174465 1.094035 1.775818 13 H 2.584830 2.126520 1.097709 2.182114 2.518996 14 H 2.585485 2.126474 1.097721 2.182069 2.518901 15 O 2.261342 1.212346 2.431533 2.845899 3.926562 16 H 2.076498 2.636502 4.037722 5.066059 6.029423 17 H 2.076491 2.636498 4.037594 5.066329 6.029540 11 12 13 14 15 11 H 0.000000 12 H 1.763170 0.000000 13 H 2.545464 3.091728 0.000000 14 H 3.091716 2.545445 1.746516 0.000000 15 O 2.820134 2.819386 3.120669 3.120136 0.000000 16 H 5.001338 5.303373 4.185424 4.538972 2.624327 17 H 5.303909 5.001749 4.538543 4.185134 2.624426 16 17 16 H 0.000000 17 H 1.765666 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 -1.857505 0.431679 -0.000003 2 6 0 -3.087545 -0.456679 -0.000198 3 1 0 -3.107441 -1.097362 -0.887718 4 1 0 -3.992580 0.160635 -0.000184 5 1 0 -3.107573 -1.097598 0.887149 6 8 0 -0.697814 -0.431859 -0.000005 7 6 0 0.503320 0.190459 0.000163 8 6 0 1.635728 -0.819815 0.000421 9 6 0 3.014747 -0.163349 -0.000459 10 1 0 3.800938 -0.925429 -0.000112 11 1 0 3.147301 0.470090 -0.882569 12 1 0 3.147763 0.471437 0.880601 13 1 0 1.501843 -1.472011 -0.872323 14 1 0 1.502450 -1.470777 0.874193 15 8 0 0.633918 1.395750 0.000164 16 1 0 -1.816935 1.078161 -0.882756 17 1 0 -1.817076 1.077952 0.882910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8550610 1.2578922 1.1141992 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 311.5221239084 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= 3.47D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324169/Gau-4355.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) = -347.022137464 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0093 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=32017081. 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= 4.14D+01 2.60D+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= 4.99D+00 4.40D-01. 51 vectors produced by pass 2 Test12= 5.03D-15 1.85D-09 XBig12= 4.31D-02 4.74D-02. 51 vectors produced by pass 3 Test12= 5.03D-15 1.85D-09 XBig12= 9.73D-05 1.22D-03. 51 vectors produced by pass 4 Test12= 5.03D-15 1.85D-09 XBig12= 1.02D-07 5.20D-05. 22 vectors produced by pass 5 Test12= 5.03D-15 1.85D-09 XBig12= 7.39D-11 1.29D-06. 3 vectors produced by pass 6 Test12= 5.03D-15 1.85D-09 XBig12= 4.48D-14 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 280 with 54 vectors. Isotropic polarizability for W= 0.000000 58.89 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 -- -19.18445 -19.13069 -10.30850 -10.24150 -10.19808 Alpha occ. eigenvalues -- -10.18581 -10.17728 -1.09417 -1.00749 -0.79061 Alpha occ. eigenvalues -- -0.76061 -0.66711 -0.61613 -0.55767 -0.49473 Alpha occ. eigenvalues -- -0.49324 -0.45879 -0.45750 -0.41028 -0.40331 Alpha occ. eigenvalues -- -0.40061 -0.37000 -0.36697 -0.36247 -0.34418 Alpha occ. eigenvalues -- -0.34337 -0.29549 -0.26624 Alpha virt. eigenvalues -- 0.01811 0.09706 0.10790 0.12807 0.14638 Alpha virt. eigenvalues -- 0.15088 0.15608 0.15869 0.16793 0.17816 Alpha virt. eigenvalues -- 0.19015 0.20496 0.23021 0.23566 0.25765 Alpha virt. eigenvalues -- 0.30934 0.36735 0.52172 0.52507 0.52870 Alpha virt. eigenvalues -- 0.53822 0.54062 0.55920 0.57532 0.59203 Alpha virt. eigenvalues -- 0.64377 0.65958 0.67449 0.67901 0.73159 Alpha virt. eigenvalues -- 0.75540 0.77768 0.82073 0.84544 0.86137 Alpha virt. eigenvalues -- 0.87949 0.88304 0.89496 0.90159 0.90625 Alpha virt. eigenvalues -- 0.91506 0.94038 0.95436 0.96988 0.99384 Alpha virt. eigenvalues -- 1.01753 1.08304 1.12573 1.15419 1.25475 Alpha virt. eigenvalues -- 1.36766 1.38231 1.38378 1.41537 1.49674 Alpha virt. eigenvalues -- 1.51298 1.56332 1.60227 1.68891 1.74533 Alpha virt. eigenvalues -- 1.78233 1.79959 1.84383 1.87217 1.90133 Alpha virt. eigenvalues -- 1.90706 1.95179 1.95259 1.99505 2.00670 Alpha virt. eigenvalues -- 2.02932 2.12593 2.13803 2.18284 2.20730 Alpha virt. eigenvalues -- 2.29234 2.30954 2.32847 2.33098 2.34532 Alpha virt. eigenvalues -- 2.41766 2.47333 2.53467 2.62173 2.68439 Alpha virt. eigenvalues -- 2.68656 2.76701 2.95506 3.05077 3.16503 Alpha virt. eigenvalues -- 3.97936 4.12157 4.15549 4.21067 4.32818 Alpha virt. eigenvalues -- 4.41508 4.53160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809297 0.370674 -0.029404 -0.030158 -0.029402 0.195426 2 C 0.370674 5.094751 0.373408 0.365593 0.373407 -0.044583 3 H -0.029404 0.373408 0.553069 -0.027348 -0.030745 0.001058 4 H -0.030158 0.365593 -0.027348 0.564609 -0.027349 0.002859 5 H -0.029402 0.373407 -0.030745 -0.027349 0.553070 0.001058 6 O 0.195426 -0.044583 0.001058 0.002859 0.001058 8.285552 7 C -0.012840 0.004707 -0.000064 -0.000045 -0.000064 0.258817 8 C 0.006498 -0.000081 -0.000017 0.000006 -0.000017 -0.098715 9 C -0.000209 0.000001 0.000000 0.000000 0.000000 0.003244 10 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000031 11 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000068 12 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000068 13 H -0.000163 -0.000018 0.000002 0.000000 0.000004 0.002715 14 H -0.000164 -0.000018 0.000004 0.000000 0.000002 0.002704 15 O 0.001597 0.000941 -0.000011 0.000016 -0.000011 -0.075810 16 H 0.375015 -0.039389 -0.005734 -0.000120 0.005031 -0.034957 17 H 0.375015 -0.039391 0.005031 -0.000120 -0.005734 -0.034961 7 8 9 10 11 12 1 C -0.012840 0.006498 -0.000209 0.000001 -0.000004 -0.000004 2 C 0.004707 -0.000081 0.000001 0.000000 0.000000 0.000000 3 H -0.000064 -0.000017 0.000000 0.000000 0.000000 0.000000 4 H -0.000045 0.000006 0.000000 0.000000 0.000000 0.000000 5 H -0.000064 -0.000017 0.000000 0.000000 0.000000 0.000000 6 O 0.258817 -0.098715 0.003244 -0.000031 0.000068 0.000068 7 C 4.306534 0.356647 -0.034543 0.004424 -0.004008 -0.004011 8 C 0.356647 5.200964 0.343386 -0.028625 -0.033321 -0.033314 9 C -0.034543 0.343386 5.051925 0.365485 0.382754 0.382743 10 H 0.004424 -0.028625 0.365485 0.581178 -0.029924 -0.029918 11 H -0.004008 -0.033321 0.382754 -0.029924 0.546940 -0.028384 12 H -0.004011 -0.033314 0.382743 -0.029918 -0.028384 0.546890 13 H -0.026063 0.361015 -0.032950 -0.002475 -0.003613 0.004517 14 H -0.026056 0.361022 -0.032942 -0.002477 0.004517 -0.003612 15 O 0.561858 -0.082873 0.005924 0.000414 0.002974 0.002987 16 H -0.004294 0.000189 0.000012 0.000000 -0.000003 0.000000 17 H -0.004292 0.000189 0.000012 0.000000 0.000000 -0.000003 13 14 15 16 17 1 C -0.000163 -0.000164 0.001597 0.375015 0.375015 2 C -0.000018 -0.000018 0.000941 -0.039389 -0.039391 3 H 0.000002 0.000004 -0.000011 -0.005734 0.005031 4 H 0.000000 0.000000 0.000016 -0.000120 -0.000120 5 H 0.000004 0.000002 -0.000011 0.005031 -0.005734 6 O 0.002715 0.002704 -0.075810 -0.034957 -0.034961 7 C -0.026063 -0.026056 0.561858 -0.004294 -0.004292 8 C 0.361015 0.361022 -0.082873 0.000189 0.000189 9 C -0.032950 -0.032942 0.005924 0.000012 0.000012 10 H -0.002475 -0.002477 0.000414 0.000000 0.000000 11 H -0.003613 0.004517 0.002974 -0.000003 0.000000 12 H 0.004517 -0.003612 0.002987 0.000000 -0.000003 13 H 0.555052 -0.030307 0.001051 -0.000009 0.000001 14 H -0.030307 0.555033 0.001044 0.000001 -0.000009 15 O 0.001051 0.001044 8.045781 0.006232 0.006231 16 H -0.000009 0.000001 0.006232 0.586073 -0.046292 17 H 0.000001 -0.000009 0.006231 -0.046292 0.586086 Mulliken charges: 1 1 C -0.031174 2 C -0.460002 3 H 0.160751 4 H 0.152055 5 H 0.160750 6 O -0.464511 7 C 0.623294 8 C -0.352952 9 C -0.434842 10 H 0.141949 11 H 0.162003 12 H 0.162040 13 H 0.171243 14 H 0.171258 15 O -0.478345 16 H 0.158245 17 H 0.158236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.285308 2 C 0.013555 6 O -0.464511 7 C 0.623294 8 C -0.010450 9 C 0.031150 15 O -0.478345 APT charges: 1 1 C 0.560153 2 C 0.051624 3 H -0.009059 4 H -0.017772 5 H -0.009059 6 O -0.915621 7 C 1.110747 8 C 0.008193 9 C 0.083541 10 H -0.029586 11 H -0.006488 12 H -0.006425 13 H -0.014247 14 H -0.014271 15 O -0.687630 16 H -0.052044 17 H -0.052056 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.456053 2 C 0.015734 6 O -0.915621 7 C 1.110747 8 C -0.020325 9 C 0.041042 15 O -0.687630 Electronic spatial extent (au): = 1087.2089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9103 Y= -1.5952 Z= 0.0003 Tot= 1.8367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8635 YY= -46.6512 ZZ= -41.5406 XY= -3.5480 XZ= 0.0006 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1549 YY= -4.6328 ZZ= 0.4779 XY= -3.5480 XZ= 0.0006 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8514 YYY= -3.1487 ZZZ= 0.0013 XYY= -2.5777 XXY= 0.9923 XXZ= 0.0018 XZZ= -0.2300 YZZ= 1.0624 YYZ= -0.0001 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.8429 YYYY= -198.4981 ZZZZ= -64.5517 XXXY= -7.1092 XXXZ= 0.0067 YYYX= -2.7921 YYYZ= 0.0021 ZZZX= 0.0002 ZZZY= -0.0025 XXYY= -227.2531 XXZZ= -206.6264 YYZZ= -39.3636 XXYZ= -0.0006 YYXZ= 0.0023 ZZXY= 2.6777 N-N= 3.115221239084D+02 E-N=-1.432193293432D+03 KE= 3.438102563819D+02 Exact polarizability: 73.299 -0.095 56.534 0.001 -0.001 46.852 Approx polarizability: 80.207 2.863 87.954 0.002 -0.001 66.449 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 --- -8.2505 -0.0011 -0.0003 0.0000 3.9998 9.8416 Low frequencies --- 31.4066 67.4015 133.1410 Diagonal vibrational polarizability: 16.9691011 4.0387990 9.1727820 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 -- 30.8967 66.9875 133.1330 Red. masses -- 2.0492 3.0700 1.7784 Frc consts -- 0.0012 0.0081 0.0186 IR Inten -- 0.0142 0.1815 3.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.12 2 6 0.00 0.00 0.11 0.00 0.00 -0.19 0.00 0.00 0.03 3 1 -0.05 -0.04 0.14 0.14 0.22 -0.35 -0.16 0.29 -0.17 4 1 0.00 0.00 0.14 0.00 0.00 -0.18 0.00 0.00 0.39 5 1 0.05 0.04 0.14 -0.14 -0.22 -0.35 0.16 -0.29 -0.17 6 8 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 -0.17 7 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.08 8 6 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 0.07 9 6 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.00 0.06 10 1 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.30 11 1 0.10 0.25 0.40 -0.01 0.09 0.07 0.09 -0.20 -0.07 12 1 -0.10 -0.25 0.40 0.01 -0.09 0.07 -0.09 0.20 -0.07 13 1 0.13 0.22 -0.33 0.01 0.06 -0.09 0.04 -0.12 0.16 14 1 -0.13 -0.22 -0.33 -0.01 -0.06 -0.09 -0.04 0.12 0.16 15 8 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 -0.05 16 1 -0.05 -0.04 -0.03 0.15 0.19 0.35 -0.08 0.20 0.26 17 1 0.05 0.04 -0.03 -0.15 -0.19 0.35 0.08 -0.20 0.26 4 5 6 A A A Frequencies -- 152.3609 220.2181 266.1947 Red. masses -- 3.2189 1.1281 1.2714 Frc consts -- 0.0440 0.0322 0.0531 IR Inten -- 1.8912 0.7403 1.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 2 6 -0.08 0.22 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 -0.22 0.22 0.00 0.11 -0.11 0.07 -0.33 0.31 -0.22 4 1 0.05 0.41 0.00 0.00 0.00 -0.19 0.00 0.00 0.55 5 1 -0.22 0.22 0.00 -0.10 0.11 0.07 0.33 -0.31 -0.22 6 8 -0.01 -0.15 0.00 0.00 0.00 0.04 0.00 0.00 0.09 7 6 -0.01 -0.15 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 8 6 0.09 -0.03 0.00 0.00 0.00 -0.09 0.00 0.00 -0.03 9 6 -0.02 0.22 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.12 0.36 0.00 0.00 0.00 0.57 0.00 0.00 0.11 11 1 -0.14 0.24 0.00 0.26 -0.38 -0.22 0.06 -0.08 -0.06 12 1 -0.14 0.25 0.00 -0.26 0.38 -0.22 -0.06 0.08 -0.06 13 1 0.19 -0.04 0.00 0.03 0.06 -0.14 -0.01 0.06 -0.08 14 1 0.19 -0.04 0.00 -0.03 -0.06 -0.14 0.01 -0.06 -0.08 15 8 -0.06 -0.14 0.00 0.00 0.00 0.03 0.00 0.00 0.01 16 1 0.18 -0.01 0.00 0.02 -0.01 0.01 0.04 -0.13 -0.19 17 1 0.18 -0.01 0.00 -0.02 0.01 0.01 -0.04 0.13 -0.19 7 8 9 A A A Frequencies -- 287.2900 360.8268 455.3719 Red. masses -- 3.6074 3.9310 3.6733 Frc consts -- 0.1754 0.3015 0.4488 IR Inten -- 7.7637 7.8781 4.0331 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 0.19 0.12 0.00 0.13 -0.22 0.00 2 6 -0.08 0.09 0.00 0.32 0.03 0.00 -0.04 0.02 0.00 3 1 -0.23 0.09 0.00 0.47 0.02 0.01 -0.29 0.04 -0.01 4 1 0.05 0.28 0.00 0.19 -0.16 0.00 0.18 0.35 0.00 5 1 -0.23 0.09 0.00 0.47 0.02 -0.01 -0.29 0.04 0.01 6 8 0.05 -0.11 0.00 0.02 -0.05 0.00 0.17 -0.06 0.00 7 6 -0.01 0.07 0.00 -0.06 -0.02 0.00 0.07 0.12 0.00 8 6 0.06 0.13 0.00 -0.11 -0.02 0.00 -0.16 0.00 0.00 9 6 0.20 -0.16 0.00 -0.14 -0.03 0.00 -0.23 -0.02 0.00 10 1 -0.01 -0.38 0.00 -0.11 0.00 0.00 -0.16 0.06 0.00 11 1 0.39 -0.21 -0.01 -0.16 -0.02 0.00 -0.30 0.01 0.01 12 1 0.39 -0.21 0.01 -0.16 -0.02 0.00 -0.30 0.01 -0.01 13 1 0.00 0.13 0.01 -0.14 -0.02 0.00 -0.26 0.03 -0.01 14 1 0.00 0.13 -0.01 -0.14 -0.02 0.00 -0.25 0.03 0.01 15 8 -0.25 0.10 0.00 -0.23 0.00 0.00 0.09 0.12 0.00 16 1 0.09 -0.09 0.01 0.25 0.11 0.00 0.13 -0.20 0.01 17 1 0.09 -0.09 -0.01 0.25 0.11 0.00 0.13 -0.20 -0.01 10 11 12 A A A Frequencies -- 577.1654 668.5997 815.0951 Red. masses -- 2.2672 3.9045 1.2083 Frc consts -- 0.4450 1.0284 0.4730 IR Inten -- 2.6989 2.1079 8.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.00 0.07 0.03 0.00 0.00 0.00 -0.03 3 1 0.00 -0.01 0.02 0.13 0.02 0.00 -0.23 -0.22 0.14 4 1 0.00 0.00 -0.01 0.02 -0.05 0.00 0.00 0.00 0.13 5 1 0.00 0.01 0.02 0.13 0.02 0.00 0.23 0.22 0.14 6 8 0.00 0.00 -0.10 -0.11 -0.16 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.28 -0.12 -0.04 0.00 0.00 0.00 0.09 8 6 0.00 0.00 0.08 -0.14 0.32 0.00 0.00 0.00 -0.06 9 6 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 -0.02 -0.40 -0.37 0.00 0.00 0.00 0.14 11 1 -0.10 -0.12 -0.12 0.33 -0.06 -0.02 0.26 0.15 0.12 12 1 0.10 0.12 -0.12 0.33 -0.06 0.02 -0.26 -0.15 0.12 13 1 -0.11 0.53 -0.31 -0.09 0.27 0.02 -0.22 -0.20 0.13 14 1 0.11 -0.53 -0.31 -0.09 0.27 -0.03 0.22 0.20 0.13 15 8 0.00 0.00 -0.11 0.20 -0.09 0.00 0.00 0.00 -0.02 16 1 -0.04 0.08 0.06 0.12 -0.03 0.00 0.17 0.29 0.17 17 1 0.04 -0.08 0.06 0.12 -0.03 0.00 -0.17 -0.29 0.17 13 14 15 A A A Frequencies -- 822.1458 882.6975 913.4448 Red. masses -- 1.2366 2.6469 3.6341 Frc consts -- 0.4925 1.2151 1.7865 IR Inten -- 3.0240 10.6062 2.5701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.06 -0.11 0.00 -0.01 0.16 0.00 2 6 0.00 0.00 0.03 0.10 -0.05 0.00 -0.18 -0.04 0.00 3 1 0.24 0.23 -0.14 -0.31 0.02 -0.04 0.02 -0.09 0.03 4 1 0.00 0.00 -0.14 0.46 0.49 0.00 -0.41 -0.37 0.00 5 1 -0.24 -0.23 -0.14 -0.31 0.02 0.04 0.02 -0.09 -0.03 6 8 0.00 0.00 -0.04 0.00 0.24 0.00 0.22 0.03 0.00 7 6 0.00 0.00 0.10 -0.02 -0.09 0.00 0.16 -0.10 0.00 8 6 0.00 0.00 -0.06 -0.02 0.06 0.00 0.03 0.14 0.00 9 6 0.00 0.00 -0.03 -0.02 0.03 0.00 -0.17 -0.01 0.00 10 1 0.00 0.00 0.14 -0.23 -0.18 0.00 -0.47 -0.32 0.00 11 1 0.25 0.15 0.12 0.15 -0.03 -0.02 0.07 -0.10 -0.03 12 1 -0.25 -0.15 0.12 0.15 -0.03 0.02 0.07 -0.10 0.03 13 1 -0.23 -0.18 0.12 0.08 0.03 0.01 0.09 0.13 0.00 14 1 0.23 0.18 0.12 0.08 0.03 -0.01 0.09 0.13 0.00 15 8 0.00 0.00 -0.03 -0.05 -0.13 0.00 -0.07 -0.11 0.00 16 1 -0.19 -0.28 -0.17 -0.18 -0.07 0.01 0.09 0.14 0.00 17 1 0.19 0.28 -0.17 -0.18 -0.07 -0.01 0.09 0.14 0.00 16 17 18 A A A Frequencies -- 1019.9082 1059.4146 1113.3516 Red. masses -- 2.0579 2.3962 2.4029 Frc consts -- 1.2612 1.5845 1.7549 IR Inten -- 0.5540 29.4818 22.7878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.00 0.24 -0.03 0.00 0.10 0.03 0.00 2 6 0.09 0.04 0.00 -0.13 -0.05 0.00 -0.02 -0.07 0.00 3 1 0.06 0.07 -0.02 -0.02 -0.12 0.04 -0.15 -0.06 -0.01 4 1 0.15 0.14 0.00 -0.27 -0.26 0.00 0.06 0.05 0.00 5 1 0.06 0.07 0.02 -0.02 -0.12 -0.04 -0.15 -0.06 0.01 6 8 -0.04 -0.06 0.00 -0.10 0.08 0.00 -0.11 0.02 0.00 7 6 0.00 0.04 0.00 -0.09 0.03 0.00 0.01 0.00 0.00 8 6 0.17 -0.02 0.00 0.02 -0.09 0.00 0.16 0.18 0.00 9 6 -0.17 -0.02 0.00 -0.03 0.05 0.00 -0.06 -0.18 0.00 10 1 -0.42 -0.28 0.00 -0.25 -0.18 0.00 0.36 0.26 0.00 11 1 0.03 -0.12 -0.04 0.19 -0.05 -0.04 -0.51 0.01 0.07 12 1 0.03 -0.12 0.04 0.19 -0.05 0.04 -0.51 0.01 -0.07 13 1 0.50 -0.06 -0.01 0.30 -0.13 -0.01 0.04 0.18 0.01 14 1 0.50 -0.06 0.01 0.30 -0.13 0.01 0.04 0.18 -0.01 15 8 0.01 0.07 0.00 0.01 0.05 0.00 0.01 -0.02 0.00 16 1 -0.16 -0.04 -0.01 0.40 0.01 0.03 0.09 0.05 0.01 17 1 -0.16 -0.04 0.01 0.40 0.01 -0.03 0.09 0.05 -0.01 19 20 21 A A A Frequencies -- 1119.6272 1149.4846 1193.2643 Red. masses -- 1.6749 2.2004 1.5364 Frc consts -- 1.2370 1.7130 1.2889 IR Inten -- 0.3491 15.8538 4.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.22 0.00 0.00 0.00 0.17 2 6 0.00 0.00 0.00 0.02 -0.18 0.00 0.00 0.00 -0.12 3 1 -0.01 -0.01 0.00 -0.50 -0.06 -0.07 -0.26 -0.29 0.11 4 1 0.00 0.00 0.01 0.36 0.34 0.00 0.00 0.00 0.23 5 1 0.01 0.01 0.00 -0.50 -0.06 0.07 0.26 0.29 0.11 6 8 0.00 0.00 0.02 0.01 -0.11 0.00 0.00 0.00 -0.05 7 6 0.00 0.00 -0.15 -0.02 0.01 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.16 -0.03 -0.05 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.10 0.01 0.04 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.22 -0.08 -0.05 0.00 0.00 0.00 0.00 11 1 0.34 0.22 0.12 0.11 -0.01 -0.02 -0.01 0.00 0.00 12 1 -0.34 -0.22 0.12 0.11 -0.01 0.02 0.01 0.00 0.00 13 1 -0.32 0.39 -0.09 0.02 -0.05 0.00 0.00 0.00 0.00 14 1 0.32 -0.39 -0.09 0.02 -0.05 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.03 0.02 0.05 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.03 0.20 -0.02 0.24 -0.46 -0.14 17 1 -0.01 0.01 0.00 0.03 0.20 0.02 -0.24 0.46 -0.14 22 23 24 A A A Frequencies -- 1229.7483 1293.4059 1306.0504 Red. masses -- 3.8213 1.1798 1.1039 Frc consts -- 3.4048 1.1628 1.1094 IR Inten -- 477.3582 0.0340 0.5293 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 3 1 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.16 -0.18 0.05 4 1 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 5 1 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.16 0.18 0.05 6 8 -0.24 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 7 6 0.39 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 8 6 0.05 -0.04 0.00 0.00 0.00 0.05 0.00 0.00 0.00 9 6 -0.04 0.09 0.00 0.00 0.00 -0.10 0.00 0.00 -0.01 10 1 -0.29 -0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.01 11 1 0.15 -0.05 -0.07 0.22 0.18 0.06 0.01 0.01 0.00 12 1 0.16 -0.05 0.07 -0.22 -0.18 0.06 -0.01 -0.01 0.00 13 1 -0.49 0.10 -0.02 0.62 -0.03 -0.02 0.04 -0.01 0.00 14 1 -0.49 0.10 0.02 -0.62 0.03 -0.02 -0.04 0.01 0.00 15 8 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.21 0.04 0.01 0.04 0.00 0.00 -0.65 0.04 0.01 17 1 -0.21 0.04 -0.01 -0.04 0.00 0.00 0.65 -0.04 0.01 25 26 27 A A A Frequencies -- 1392.0293 1422.2624 1446.1885 Red. masses -- 1.5471 1.4781 1.2509 Frc consts -- 1.7663 1.7617 1.5415 IR Inten -- 65.8541 17.4869 2.4410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 0.10 0.02 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.04 0.07 0.00 -0.01 -0.01 0.00 3 1 0.05 0.07 -0.06 -0.25 -0.14 0.14 0.05 0.01 -0.01 4 1 0.10 0.12 0.00 -0.24 -0.35 0.00 0.03 0.05 0.00 5 1 0.05 0.07 0.06 -0.25 -0.14 -0.14 0.05 0.01 0.01 6 8 0.02 0.03 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 7 6 -0.08 0.00 0.00 -0.11 0.01 0.00 0.01 -0.01 0.00 8 6 0.17 -0.04 0.00 0.10 -0.02 0.00 -0.03 0.01 0.00 9 6 -0.02 0.04 0.00 0.00 0.03 0.00 0.13 0.05 0.00 10 1 -0.18 -0.12 0.00 -0.10 -0.08 0.00 -0.36 -0.44 0.00 11 1 0.00 -0.10 -0.09 -0.03 -0.07 -0.07 -0.53 -0.06 -0.16 12 1 0.00 -0.10 0.09 -0.03 -0.07 0.07 -0.53 -0.06 0.16 13 1 -0.48 0.09 0.00 -0.25 0.02 0.01 0.07 -0.07 0.04 14 1 -0.48 0.09 0.00 -0.25 0.02 -0.01 0.07 -0.07 -0.04 15 8 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 16 1 0.41 -0.01 0.03 -0.45 -0.04 -0.07 -0.02 0.00 0.00 17 1 0.41 -0.01 -0.03 -0.45 -0.04 0.07 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1452.4136 1493.1066 1516.7389 Red. masses -- 1.4093 1.0813 1.0401 Frc consts -- 1.7517 1.4202 1.4097 IR Inten -- 4.9716 10.2205 5.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 -0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 3 1 0.47 0.06 -0.09 -0.01 0.01 0.00 0.48 -0.13 0.05 4 1 0.23 0.45 0.00 0.00 -0.01 0.00 0.00 0.00 0.71 5 1 0.47 0.06 0.09 -0.01 0.01 0.00 -0.48 0.13 0.05 6 8 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.04 -0.01 0.00 0.02 0.07 0.00 0.00 0.00 0.00 9 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 11 1 0.05 -0.03 -0.01 0.04 0.08 0.07 0.00 0.00 0.00 12 1 0.05 -0.03 0.01 0.04 0.08 -0.07 0.00 0.00 0.00 13 1 -0.09 0.00 0.01 -0.11 -0.52 0.44 0.00 0.00 0.00 14 1 -0.08 0.00 -0.01 -0.11 -0.53 -0.44 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.33 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.04 0.00 17 1 -0.33 -0.01 0.05 0.01 -0.01 0.00 -0.02 -0.04 0.00 31 32 33 A A A Frequencies -- 1525.4609 1527.1464 1531.2725 Red. masses -- 1.0389 1.0501 1.0530 Frc consts -- 1.4244 1.4429 1.4548 IR Inten -- 5.6242 3.2551 8.5211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 -0.07 0.44 -0.34 -0.01 0.06 -0.04 4 1 0.00 0.00 0.00 -0.14 -0.23 0.00 -0.02 -0.03 0.00 5 1 0.00 0.00 0.00 -0.07 0.44 0.34 -0.01 0.06 0.04 6 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.03 0.00 9 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.05 0.00 10 1 0.00 0.00 0.71 -0.02 -0.02 0.00 0.24 0.29 0.00 11 1 -0.45 0.20 0.05 0.00 0.04 0.03 0.01 -0.51 -0.38 12 1 0.45 -0.20 0.05 0.00 0.04 -0.03 0.01 -0.51 0.38 13 1 -0.04 -0.02 0.00 0.00 0.01 -0.01 0.05 -0.07 0.07 14 1 0.04 0.02 0.00 0.00 0.01 0.01 0.05 -0.07 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.03 -0.30 -0.23 0.00 0.01 0.01 17 1 0.00 0.00 0.00 -0.03 -0.30 0.23 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1547.4314 1823.8551 3052.8966 Red. masses -- 1.0847 11.3528 1.0614 Frc consts -- 1.5303 22.2502 5.8285 IR Inten -- 4.9300 200.0886 13.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 1 -0.03 0.28 -0.21 -0.03 -0.02 0.01 0.00 -0.01 -0.01 4 1 -0.09 -0.16 0.00 0.04 0.04 0.00 -0.01 0.01 0.00 5 1 -0.03 0.28 0.21 -0.03 -0.02 -0.01 0.00 -0.01 0.01 6 8 0.01 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 7 6 -0.02 0.01 0.00 0.04 0.78 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 -0.07 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 10 1 -0.02 -0.02 0.00 -0.10 -0.09 0.00 0.05 -0.06 0.00 11 1 0.00 0.03 0.03 -0.05 0.04 0.00 0.00 -0.01 0.02 12 1 0.00 0.03 -0.03 -0.05 0.04 0.00 0.00 -0.01 -0.02 13 1 -0.01 0.00 0.00 0.11 -0.15 0.07 0.08 0.40 0.57 14 1 -0.01 0.00 0.00 0.11 -0.15 -0.07 0.08 0.40 -0.57 15 8 0.00 0.00 0.00 -0.05 -0.49 0.00 0.00 0.00 0.00 16 1 -0.11 0.46 0.36 0.13 -0.01 -0.05 0.00 -0.01 0.02 17 1 -0.11 0.46 -0.36 0.13 -0.01 0.05 0.00 -0.01 -0.02 37 38 39 A A A Frequencies -- 3060.9749 3066.6454 3072.4816 Red. masses -- 1.0354 1.0358 1.0582 Frc consts -- 5.7157 5.7394 5.8856 IR Inten -- 18.6570 22.4630 17.2238 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 0.01 0.07 0.00 2 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.32 0.46 0.00 0.01 0.01 0.00 0.03 0.05 4 1 0.50 -0.35 0.00 0.01 -0.01 0.00 -0.06 0.05 0.00 5 1 0.00 0.32 -0.46 0.00 0.01 -0.01 0.00 0.03 -0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 -0.46 0.46 0.00 -0.02 0.02 0.00 11 1 0.00 0.01 -0.01 -0.05 -0.31 0.44 0.00 -0.01 0.02 12 1 0.00 0.01 0.01 -0.05 -0.31 -0.44 0.00 -0.01 -0.02 13 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 14 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.03 -0.40 0.58 17 1 0.00 0.00 0.01 0.00 0.02 0.03 -0.03 -0.39 -0.58 40 41 42 A A A Frequencies -- 3082.5314 3110.1044 3131.4607 Red. masses -- 1.1010 1.1080 1.1018 Frc consts -- 6.1640 6.3147 6.3656 IR Inten -- 6.7999 7.1176 25.9362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.08 0.00 3 1 0.00 0.00 0.00 0.00 0.18 0.25 -0.02 -0.24 -0.35 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.65 -0.44 0.00 5 1 0.00 0.00 0.00 0.00 -0.18 0.25 -0.02 -0.24 0.35 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.01 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 -0.01 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.08 0.42 0.55 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 -0.42 0.55 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.03 0.38 -0.51 0.00 -0.05 0.07 17 1 0.00 0.00 0.00 -0.03 -0.38 -0.51 0.00 -0.05 -0.07 43 44 45 A A A Frequencies -- 3134.9083 3140.5517 3142.5707 Red. masses -- 1.1027 1.1052 1.1030 Frc consts -- 6.3848 6.4225 6.4181 IR Inten -- 26.1714 36.9533 28.8054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.01 3 1 0.00 0.00 -0.01 -0.01 -0.38 -0.51 0.00 -0.02 -0.03 4 1 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.01 0.38 -0.51 0.00 0.02 -0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 9 6 -0.04 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 10 1 0.54 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.02 11 1 -0.06 -0.25 0.38 -0.01 -0.03 0.04 0.08 0.41 -0.55 12 1 -0.06 -0.25 -0.38 0.01 0.03 0.04 -0.08 -0.41 -0.55 13 1 -0.01 -0.03 -0.05 0.00 0.00 0.01 -0.02 -0.08 -0.10 14 1 -0.01 -0.03 0.05 0.00 0.00 0.01 0.02 0.07 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.02 0.18 -0.24 0.00 0.01 -0.02 17 1 0.00 0.00 0.00 -0.02 -0.18 -0.24 0.00 -0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 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 -- 229.755211 1434.734393 1619.765329 X 0.999969 -0.007899 -0.000002 Y 0.007899 0.999969 -0.000018 Z 0.000002 0.000017 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37698 0.06037 0.05347 Rotational constants (GHZ): 7.85506 1.25789 1.11420 Zero-point vibrational energy 387648.2 (Joules/Mol) 92.65014 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.45 96.38 191.55 219.21 316.84 (Kelvin) 382.99 413.35 519.15 655.18 830.41 961.96 1172.74 1182.88 1270.00 1314.24 1467.42 1524.26 1601.86 1610.89 1653.85 1716.84 1769.33 1860.92 1879.11 2002.82 2046.32 2080.74 2089.70 2148.24 2182.25 2194.80 2197.22 2203.16 2226.41 2624.12 4392.43 4404.05 4412.21 4420.61 4435.07 4474.74 4505.47 4510.43 4518.55 4521.45 Zero-point correction= 0.147647 (Hartree/Particle) Thermal correction to Energy= 0.156301 Thermal correction to Enthalpy= 0.157245 Thermal correction to Gibbs Free Energy= 0.113454 Sum of electronic and zero-point Energies= -346.874490 Sum of electronic and thermal Energies= -346.865837 Sum of electronic and thermal Enthalpies= -346.864893 Sum of electronic and thermal Free Energies= -346.908683 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.080 29.060 92.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.770 Vibrational 96.303 23.098 24.616 Vibration 1 0.594 1.984 5.771 Vibration 2 0.598 1.970 4.240 Vibration 3 0.613 1.920 2.900 Vibration 4 0.619 1.900 2.643 Vibration 5 0.647 1.810 1.957 Vibration 6 0.672 1.735 1.621 Vibration 7 0.684 1.697 1.490 Vibration 8 0.735 1.553 1.119 Vibration 9 0.814 1.349 0.780 Vibration 10 0.934 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.652846D-52 -52.185190 -120.160839 Total V=0 0.534259D+16 15.727752 36.214488 Vib (Bot) 0.615786D-65 -65.210571 -150.152888 Vib (Bot) 1 0.670081D+01 0.826127 1.902228 Vib (Bot) 2 0.308006D+01 0.488559 1.124948 Vib (Bot) 3 0.153007D+01 0.184713 0.425317 Vib (Bot) 4 0.132993D+01 0.123830 0.285128 Vib (Bot) 5 0.898135D+00 -0.046658 -0.107435 Vib (Bot) 6 0.727416D+00 -0.138217 -0.318257 Vib (Bot) 7 0.666626D+00 -0.176118 -0.405527 Vib (Bot) 8 0.507694D+00 -0.294398 -0.677876 Vib (Bot) 9 0.374941D+00 -0.426037 -0.980987 Vib (Bot) 10 0.264767D+00 -0.577136 -1.328904 Vib (V=0) 0.503931D+03 2.702371 6.222440 Vib (V=0) 1 0.721944D+01 0.858503 1.976777 Vib (V=0) 2 0.362038D+01 0.558754 1.286578 Vib (V=0) 3 0.210970D+01 0.324220 0.746545 Vib (V=0) 4 0.192082D+01 0.283486 0.652751 Vib (V=0) 5 0.152793D+01 0.184104 0.423916 Vib (V=0) 6 0.138269D+01 0.140723 0.324028 Vib (V=0) 7 0.133330D+01 0.124928 0.287657 Vib (V=0) 8 0.121257D+01 0.083706 0.192741 Vib (V=0) 9 0.112496D+01 0.051139 0.117751 Vib (V=0) 10 0.106578D+01 0.027666 0.063703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.261572D+06 5.417591 12.474464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015225 0.000025415 0.000007852 2 6 -0.000000495 -0.000002040 -0.000009928 3 1 0.000001967 0.000001236 0.000003171 4 1 0.000000782 0.000000942 0.000001454 5 1 0.000000361 0.000001764 0.000001582 6 8 -0.000008151 -0.000010899 0.000014192 7 6 0.000002652 0.000003851 -0.000019698 8 6 0.000000019 -0.000000120 0.000010841 9 6 0.000001582 -0.000003847 -0.000014655 10 1 -0.000002117 -0.000001169 0.000003907 11 1 -0.000002311 -0.000000319 0.000002004 12 1 -0.000001203 -0.000000617 0.000000067 13 1 -0.000000674 -0.000000305 -0.000000602 14 1 0.000000653 -0.000002033 -0.000000133 15 8 -0.000000231 0.000001127 0.000000137 16 1 -0.000003282 -0.000006357 0.000000364 17 1 -0.000004776 -0.000006628 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025415 RMS 0.000006818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015826 RMS 0.000003697 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 --- 0.00043 0.00204 0.00232 0.00276 0.02125 Eigenvalues --- 0.03535 0.04306 0.04531 0.04663 0.04671 Eigenvalues --- 0.04689 0.04873 0.05013 0.06272 0.07857 Eigenvalues --- 0.09733 0.11113 0.12185 0.12809 0.12949 Eigenvalues --- 0.13775 0.14973 0.16605 0.16962 0.19319 Eigenvalues --- 0.22055 0.23416 0.23826 0.25086 0.30518 Eigenvalues --- 0.31018 0.33005 0.33100 0.33539 0.33842 Eigenvalues --- 0.34049 0.34140 0.34158 0.34262 0.34838 Eigenvalues --- 0.35105 0.35150 0.36719 0.45069 0.87976 Angle between quadratic step and forces= 82.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044483 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86727 -0.00001 0.00000 -0.00002 -0.00002 2.86725 R2 2.73232 -0.00001 0.00000 -0.00008 -0.00008 2.73225 R3 2.06909 0.00000 0.00000 0.00002 0.00002 2.06911 R4 2.06909 0.00001 0.00000 0.00002 0.00002 2.06911 R5 2.06885 0.00000 0.00000 0.00001 0.00001 2.06886 R6 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R7 2.06885 0.00000 0.00000 0.00001 0.00001 2.06886 R8 2.55638 0.00001 0.00000 0.00004 0.00004 2.55642 R9 2.86778 -0.00001 0.00000 -0.00002 -0.00002 2.86776 R10 2.29100 0.00000 0.00000 -0.00001 -0.00001 2.29099 R11 2.88618 0.00001 0.00000 0.00003 0.00003 2.88621 R12 2.07437 0.00000 0.00000 0.00001 0.00001 2.07438 R13 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07438 R14 2.06911 0.00000 0.00000 -0.00001 -0.00001 2.06910 R15 2.06744 0.00000 0.00000 -0.00001 -0.00001 2.06743 R16 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 A1 1.87606 0.00000 0.00000 0.00003 0.00003 1.87608 A2 1.95587 0.00000 0.00000 -0.00003 -0.00003 1.95585 A3 1.95586 0.00000 0.00000 -0.00002 -0.00002 1.95584 A4 1.89960 0.00000 0.00000 0.00005 0.00005 1.89965 A5 1.89959 0.00000 0.00000 0.00006 0.00006 1.89965 A6 1.87575 0.00000 0.00000 -0.00008 -0.00008 1.87567 A7 1.93636 0.00000 0.00000 0.00002 0.00002 1.93638 A8 1.91751 0.00000 0.00000 0.00000 0.00000 1.91751 A9 1.93637 0.00000 0.00000 0.00001 0.00001 1.93638 A10 1.89100 0.00000 0.00000 -0.00001 -0.00001 1.89099 A11 1.89034 0.00000 0.00000 -0.00002 -0.00002 1.89033 A12 1.89100 0.00000 0.00000 -0.00001 -0.00001 1.89099 A13 2.02351 0.00002 0.00000 0.00006 0.00006 2.02357 A14 1.93510 -0.00001 0.00000 -0.00004 -0.00004 1.93507 A15 2.15676 0.00001 0.00000 0.00001 0.00001 2.15676 A16 2.19132 0.00000 0.00000 0.00003 0.00003 2.19135 A17 1.96884 0.00000 0.00000 -0.00001 -0.00001 1.96883 A18 1.88009 0.00000 0.00000 -0.00004 -0.00004 1.88005 A19 1.88002 0.00000 0.00000 0.00003 0.00003 1.88005 A20 1.94448 0.00000 0.00000 -0.00003 -0.00003 1.94445 A21 1.94440 0.00000 0.00000 0.00004 0.00004 1.94444 A22 1.83974 0.00000 0.00000 0.00000 0.00000 1.83974 A23 1.92747 -0.00001 0.00000 -0.00004 -0.00004 1.92743 A24 1.93769 0.00000 0.00000 -0.00001 -0.00001 1.93768 A25 1.93768 0.00000 0.00000 0.00000 0.00000 1.93768 A26 1.89256 0.00000 0.00000 0.00005 0.00005 1.89261 A27 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A28 1.87407 0.00000 0.00000 0.00002 0.00002 1.87409 D1 -1.05109 0.00000 0.00000 0.00002 0.00002 -1.05106 D2 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D3 1.05104 0.00000 0.00000 0.00003 0.00003 1.05106 D4 1.03529 0.00000 0.00000 0.00008 0.00008 1.03537 D5 -1.05524 0.00000 0.00000 0.00008 0.00008 -1.05516 D6 3.13741 0.00000 0.00000 0.00008 0.00008 3.13750 D7 -3.13744 0.00000 0.00000 -0.00005 -0.00005 -3.13749 D8 1.05522 0.00000 0.00000 -0.00005 -0.00005 1.05516 D9 -1.03532 0.00000 0.00000 -0.00005 -0.00005 -1.03536 D10 -3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D11 1.01968 0.00000 0.00000 -0.00007 -0.00007 1.01961 D12 -1.01969 0.00000 0.00000 -0.00004 -0.00004 -1.01973 D13 3.14140 0.00000 0.00000 0.00019 0.00019 3.14159 D14 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D15 3.14083 0.00000 0.00000 0.00070 0.00070 3.14153 D16 0.98755 0.00000 0.00000 0.00077 0.00077 0.98833 D17 -0.98923 0.00000 0.00000 0.00077 0.00077 -0.98846 D18 -0.00082 0.00000 0.00000 0.00076 0.00076 -0.00006 D19 -2.15409 0.00000 0.00000 0.00082 0.00082 -2.15327 D20 2.15231 0.00000 0.00000 0.00082 0.00082 2.15313 D21 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 D22 -1.04184 0.00000 0.00000 0.00014 0.00014 -1.04170 D23 1.04154 0.00000 0.00000 0.00015 0.00015 1.04170 D24 -1.02460 0.00000 0.00000 0.00005 0.00005 -1.02455 D25 1.07528 0.00000 0.00000 0.00007 0.00007 1.07535 D26 -3.12452 0.00000 0.00000 0.00008 0.00008 -3.12444 D27 1.02449 0.00000 0.00000 0.00006 0.00006 1.02455 D28 3.12437 0.00000 0.00000 0.00008 0.00008 3.12445 D29 -1.07543 0.00000 0.00000 0.00009 0.00009 -1.07534 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-3.863126D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4459 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0948 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0948 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3528 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5176 -DE/DX = 0.0 ! ! R10 R(7,15) 1.2123 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5273 -DE/DX = 0.0 ! ! R12 R(8,13) 1.0977 -DE/DX = 0.0 ! ! R13 R(8,14) 1.0977 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R15 R(9,11) 1.094 -DE/DX = 0.0 ! ! R16 R(9,12) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.4901 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0633 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.0627 -DE/DX = 0.0 ! ! A4 A(6,1,16) 108.8393 -DE/DX = 0.0 ! ! A5 A(6,1,17) 108.8387 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4725 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.945 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.8651 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.9459 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3462 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3088 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3462 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9385 -DE/DX = 0.0 ! ! A14 A(6,7,8) 110.8733 -DE/DX = 0.0 ! ! A15 A(6,7,15) 123.5732 -DE/DX = 0.0 ! ! A16 A(8,7,15) 125.5535 -DE/DX = 0.0 ! ! A17 A(7,8,9) 112.8061 -DE/DX = 0.0 ! ! A18 A(7,8,13) 107.7212 -DE/DX = 0.0 ! ! A19 A(7,8,14) 107.717 -DE/DX = 0.0 ! ! A20 A(9,8,13) 111.4103 -DE/DX = 0.0 ! ! A21 A(9,8,14) 111.406 -DE/DX = 0.0 ! ! A22 A(13,8,14) 105.4094 -DE/DX = 0.0 ! ! A23 A(8,9,10) 110.4359 -DE/DX = 0.0 ! ! A24 A(8,9,11) 111.0217 -DE/DX = 0.0 ! ! A25 A(8,9,12) 111.0209 -DE/DX = 0.0 ! ! A26 A(10,9,11) 108.4358 -DE/DX = 0.0 ! ! A27 A(10,9,12) 108.4385 -DE/DX = 0.0 ! ! A28 A(11,9,12) 107.3766 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.2228 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -180.0011 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.22 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 59.3176 -DE/DX = 0.0 ! ! D5 D(16,1,2,4) -60.4607 -DE/DX = 0.0 ! ! D6 D(16,1,2,5) 179.7604 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -179.7622 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) 60.4596 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -59.3193 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0002 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 58.4232 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -58.4238 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 179.9888 -DE/DX = 0.0 ! ! D14 D(1,6,7,15) -0.0083 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 179.9562 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 56.5827 -DE/DX = 0.0 ! ! D17 D(6,7,8,14) -56.6787 -DE/DX = 0.0 ! ! D18 D(15,7,8,9) -0.0469 -DE/DX = 0.0 ! ! D19 D(15,7,8,13) -123.4204 -DE/DX = 0.0 ! ! D20 D(15,7,8,14) 123.3183 -DE/DX = 0.0 ! ! D21 D(7,8,9,10) 179.9927 -DE/DX = 0.0 ! ! D22 D(7,8,9,11) -59.6933 -DE/DX = 0.0 ! ! D23 D(7,8,9,12) 59.6759 -DE/DX = 0.0 ! ! D24 D(13,8,9,10) -58.7052 -DE/DX = 0.0 ! ! D25 D(13,8,9,11) 61.6088 -DE/DX = 0.0 ! ! D26 D(13,8,9,12) -179.0221 -DE/DX = 0.0 ! ! D27 D(14,8,9,10) 58.6992 -DE/DX = 0.0 ! ! D28 D(14,8,9,11) 179.0132 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 16:05:41 2019.