Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324165/Gau-3935.inp" -scrdir="/scratch/webmo-13362/324165/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3936. 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; --------- 2-Pentene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.309 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 124.99302 D3 180. D4 -60. D5 60. D6 60. D7 -60. D8 -55.00698 D9 180. D10 -180. D11 -60. D12 60. 9 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(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.309 estimate D2E/DX2 ! ! R6 R(2,12) 1.09 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,11) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,10) 1.09 estimate D2E/DX2 ! ! R12 R(5,6) 1.09 estimate D2E/DX2 ! ! R13 R(5,7) 1.09 estimate D2E/DX2 ! ! R14 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A20 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A21 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A22 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A23 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A24 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,12) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,12) 120.0 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 0.0 estimate D2E/DX2 ! ! D9 D(12,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(12,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 124.993 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -115.007 estimate D2E/DX2 ! ! D13 D(2,3,4,10) 4.993 estimate D2E/DX2 ! ! D14 D(11,3,4,5) -55.007 estimate D2E/DX2 ! ! D15 D(11,3,4,9) 64.993 estimate D2E/DX2 ! ! D16 D(11,3,4,10) -175.007 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D19 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D20 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D21 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D22 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D23 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D24 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D25 D(10,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.133627 0.000000 2.194500 4 6 0 1.133627 0.000000 3.734500 5 6 0 1.966273 -1.189449 4.247833 6 1 0 1.966273 -1.189449 5.337833 7 1 0 1.531851 -2.120774 3.884500 8 1 0 2.990035 -1.100007 3.884500 9 1 0 1.568049 0.931325 4.097833 10 1 0 0.109865 -0.089442 4.097833 11 1 0 2.077595 0.000000 1.649500 12 1 0 -0.943968 0.000000 2.085000 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 C 3.902768 2.470008 1.540000 0.000000 5 C 4.829607 3.551532 2.514809 1.540000 0.000000 6 H 5.811496 4.438982 3.462461 2.163046 1.090000 7 H 4.683331 3.512966 2.740870 2.163046 1.090000 8 H 5.023910 3.955630 2.740870 2.163046 1.090000 9 H 4.485352 3.141442 2.163046 1.090000 2.163046 10 H 4.100281 2.561754 2.163046 1.090000 2.163046 11 H 2.652782 2.080479 1.090000 2.288733 2.859811 12 H 2.288733 1.090000 2.080479 2.652782 3.816037 13 H 1.090000 2.163046 3.348684 4.632862 5.625059 14 H 1.090000 2.163046 2.778259 4.238921 5.262744 15 H 1.090000 2.163046 2.778259 4.238921 4.843772 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 H 3.876981 3.129017 2.652883 2.668584 3.142339 12 H 4.523850 3.723649 4.463697 3.350984 2.273777 13 H 6.548415 5.393781 5.949453 5.244720 4.604777 14 H 6.239946 5.305196 5.304312 4.584222 4.585244 15 H 5.890889 4.538205 4.921360 4.932600 4.550391 11 12 13 14 15 11 H 0.000000 12 H 3.052786 0.000000 13 H 3.700556 2.449763 0.000000 14 H 2.699800 2.985227 1.779963 0.000000 15 H 2.699800 2.985227 1.779963 1.779963 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.509077 -0.274854 -0.069882 2 6 0 1.133102 0.402011 -0.211821 3 6 0 0.087092 -0.109931 0.385892 4 6 0 -1.288883 0.566933 0.243954 5 6 0 -2.312443 -0.456260 -0.282355 6 1 0 -3.286347 0.022819 -0.382818 7 1 0 -1.988124 -0.827482 -1.254524 8 1 0 -2.387324 -1.288326 0.417759 9 1 0 -1.613202 0.938155 1.216123 10 1 0 -1.214002 1.398999 -0.456159 11 1 0 0.189988 -1.015303 0.984069 12 1 0 1.030206 1.307382 -0.809997 13 1 0 3.251820 0.290319 -0.632922 14 1 0 2.793860 -0.302023 0.981907 15 1 0 2.455456 -1.291937 -0.458170 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8086897 2.1382878 2.0640168 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.0428250492 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.53D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.531424004 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17910 -10.17364 -10.17291 -10.16984 -10.16861 Alpha occ. eigenvalues -- -0.79664 -0.74356 -0.67101 -0.59705 -0.54246 Alpha occ. eigenvalues -- -0.44754 -0.44503 -0.40867 -0.40324 -0.39113 Alpha occ. eigenvalues -- -0.35795 -0.35696 -0.34150 -0.31230 -0.23720 Alpha virt. eigenvalues -- 0.03360 0.11336 0.11874 0.12322 0.15359 Alpha virt. eigenvalues -- 0.16522 0.17517 0.18272 0.19195 0.20038 Alpha virt. eigenvalues -- 0.21906 0.23384 0.24816 0.30492 0.39011 Alpha virt. eigenvalues -- 0.50579 0.52651 0.53659 0.54360 0.57212 Alpha virt. eigenvalues -- 0.59638 0.60540 0.61997 0.64415 0.72176 Alpha virt. eigenvalues -- 0.73666 0.76293 0.78152 0.81282 0.85175 Alpha virt. eigenvalues -- 0.87959 0.89161 0.89978 0.90926 0.90986 Alpha virt. eigenvalues -- 0.92578 0.96345 0.96783 0.98354 1.01340 Alpha virt. eigenvalues -- 1.14544 1.20626 1.26956 1.35642 1.42849 Alpha virt. eigenvalues -- 1.44267 1.53326 1.60552 1.65301 1.78975 Alpha virt. eigenvalues -- 1.83602 1.86110 1.88966 1.97116 1.99659 Alpha virt. eigenvalues -- 2.05597 2.13995 2.15880 2.19858 2.24355 Alpha virt. eigenvalues -- 2.25881 2.33540 2.34501 2.37908 2.43731 Alpha virt. eigenvalues -- 2.51743 2.58165 2.68693 2.85497 2.93740 Alpha virt. eigenvalues -- 4.13178 4.16941 4.25804 4.39078 4.49265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106544 0.353075 -0.040189 0.005734 -0.000177 0.000003 2 C 0.353075 4.868021 0.708026 -0.021882 -0.001881 -0.000034 3 C -0.040189 0.708026 4.830303 0.383448 -0.050988 0.004736 4 C 0.005734 -0.021882 0.383448 4.998389 0.357299 -0.029681 5 C -0.000177 -0.001881 -0.050988 0.357299 5.091527 0.365966 6 H 0.000003 -0.000034 0.004736 -0.029681 0.365966 0.582533 7 H -0.000075 0.001361 0.000140 -0.037171 0.376808 -0.028809 8 H 0.000007 0.000275 -0.004464 -0.037167 0.380641 -0.029583 9 H -0.000222 -0.001216 -0.034339 0.369179 -0.043540 -0.002346 10 H 0.000192 -0.006793 -0.038866 0.376177 -0.036596 -0.002660 11 H -0.010414 -0.055285 0.365725 -0.052237 -0.000740 -0.000074 12 H -0.052201 0.368278 -0.042592 -0.015339 0.000426 -0.000018 13 H 0.367878 -0.025143 0.003781 -0.000198 0.000002 0.000000 14 H 0.377542 -0.032566 -0.007818 -0.000105 -0.000010 0.000000 15 H 0.376974 -0.031878 -0.008176 -0.000007 0.000042 0.000000 7 8 9 10 11 12 1 C -0.000075 0.000007 -0.000222 0.000192 -0.010414 -0.052201 2 C 0.001361 0.000275 -0.001216 -0.006793 -0.055285 0.368278 3 C 0.000140 -0.004464 -0.034339 -0.038866 0.365725 -0.042592 4 C -0.037171 -0.037167 0.369179 0.376177 -0.052237 -0.015339 5 C 0.376808 0.380641 -0.043540 -0.036596 -0.000740 0.000426 6 H -0.028809 -0.029583 -0.002346 -0.002660 -0.000074 -0.000018 7 H 0.567665 -0.030420 0.005681 -0.004332 0.000031 0.000092 8 H -0.030420 0.573706 -0.004220 0.005098 0.003437 0.000017 9 H 0.005681 -0.004220 0.604770 -0.034262 -0.000147 0.000387 10 H -0.004332 0.005098 -0.034262 0.592425 0.004452 0.007884 11 H 0.000031 0.003437 -0.000147 0.004452 0.618921 0.006996 12 H 0.000092 0.000017 0.000387 0.007884 0.006996 0.600839 13 H 0.000001 0.000000 0.000004 0.000002 0.000213 -0.003529 14 H 0.000003 0.000000 0.000046 -0.000001 0.002385 0.003265 15 H -0.000010 -0.000001 -0.000012 0.000010 0.002368 0.003292 13 14 15 1 C 0.367878 0.377542 0.376974 2 C -0.025143 -0.032566 -0.031878 3 C 0.003781 -0.007818 -0.008176 4 C -0.000198 -0.000105 -0.000007 5 C 0.000002 -0.000010 0.000042 6 H 0.000000 0.000000 0.000000 7 H 0.000001 0.000003 -0.000010 8 H 0.000000 0.000000 -0.000001 9 H 0.000004 0.000046 -0.000012 10 H 0.000002 -0.000001 0.000010 11 H 0.000213 0.002385 0.002368 12 H -0.003529 0.003265 0.003292 13 H 0.568815 -0.028577 -0.028406 14 H -0.028577 0.554639 -0.028867 15 H -0.028406 -0.028867 0.554680 Mulliken charges: 1 1 C -0.484671 2 C -0.122358 3 C -0.068727 4 C -0.296440 5 C -0.438778 6 H 0.139966 7 H 0.149036 8 H 0.142676 9 H 0.140238 10 H 0.137272 11 H 0.114370 12 H 0.122204 13 H 0.145158 14 H 0.160063 15 H 0.159993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019458 2 C -0.000154 3 C 0.045642 4 C -0.018931 5 C -0.007100 Electronic spatial extent (au): = 647.5887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0393 Y= -0.0237 Z= 0.0431 Tot= 0.0630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7614 YY= -32.6349 ZZ= -33.0040 XY= -0.4208 XZ= -0.4849 YZ= -1.2277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0387 YY= 0.1652 ZZ= -0.2039 XY= -0.4208 XZ= -0.4849 YZ= -1.2277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5525 YYY= -0.3175 ZZZ= 0.6016 XYY= 0.6403 XXY= 2.0229 XXZ= 0.2357 XZZ= 0.0466 YZZ= -0.2188 YYZ= -0.7314 XYZ= -0.4504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.9928 YYYY= -101.3524 ZZZZ= -74.0792 XXXY= -1.8541 XXXZ= -3.0721 YYYX= -1.3642 YYYZ= -2.6117 ZZZX= 0.5669 ZZZY= -0.5652 XXYY= -136.7327 XXZZ= -129.5999 YYZZ= -28.0844 XXYZ= -2.7806 YYXZ= -2.2507 ZZXY= -0.1464 N-N= 1.690428250492D+02 E-N=-7.919636377690D+02 KE= 1.946076236018D+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 -0.010615109 -0.000171234 0.022166619 2 6 -0.013240306 -0.000671250 -0.037231819 3 6 0.006389960 0.004710457 0.041792406 4 6 0.016581866 -0.011910923 -0.023217993 5 6 -0.006982965 0.010372886 0.001670847 6 1 0.003116553 -0.003653433 0.004155146 7 1 0.001217221 -0.004267919 0.000199462 8 1 0.004398032 -0.003120562 0.000709279 9 1 0.000207987 0.004938525 0.004302842 10 1 -0.003338919 0.003502082 0.000497338 11 1 0.002605629 0.000163414 0.003933346 12 1 -0.000652410 0.000139426 -0.003254154 13 1 -0.000766048 -0.000028309 -0.006192035 14 1 0.000531207 0.001631452 -0.004746589 15 1 0.000547302 -0.001634612 -0.004784696 ------------------------------------------------------------------- Cartesian Forces: Max 0.041792406 RMS 0.010924544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037987899 RMS 0.007009237 Search for a local minimum. Step number 1 out of a maximum of 73 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 0.01459 0.01459 Eigenvalues --- 0.03293 0.04356 0.05410 0.05720 0.05720 Eigenvalues --- 0.07243 0.07243 0.08669 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-9.92778661D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05686823 RMS(Int)= 0.00095350 Iteration 2 RMS(Cart)= 0.00126451 RMS(Int)= 0.00021742 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00021742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00645 0.00000 -0.02185 -0.02185 2.88833 R2 2.05980 0.00279 0.00000 0.00779 0.00779 2.06759 R3 2.05980 0.00316 0.00000 0.00883 0.00883 2.06863 R4 2.05980 0.00319 0.00000 0.00890 0.00890 2.06870 R5 2.47365 0.03799 0.00000 0.05778 0.05778 2.53143 R6 2.05980 -0.00106 0.00000 -0.00296 -0.00296 2.05684 R7 2.91018 -0.01169 0.00000 -0.03961 -0.03961 2.87057 R8 2.05980 0.00029 0.00000 0.00081 0.00081 2.06061 R9 2.91018 0.00371 0.00000 0.01256 0.01256 2.92274 R10 2.05980 0.00574 0.00000 0.01602 0.01602 2.07582 R11 2.05980 0.00301 0.00000 0.00842 0.00842 2.06822 R12 2.05980 0.00415 0.00000 0.01160 0.01160 2.07140 R13 2.05980 0.00309 0.00000 0.00863 0.00863 2.06843 R14 2.05980 0.00364 0.00000 0.01018 0.01018 2.06998 A1 1.91063 0.00650 0.00000 0.03874 0.03828 1.94891 A2 1.91063 0.00365 0.00000 0.02122 0.02088 1.93151 A3 1.91063 0.00370 0.00000 0.02151 0.02117 1.93180 A4 1.91063 -0.00497 0.00000 -0.02878 -0.02921 1.88142 A5 1.91063 -0.00501 0.00000 -0.02900 -0.02944 1.88119 A6 1.91063 -0.00386 0.00000 -0.02370 -0.02391 1.88673 A7 2.09440 0.01588 0.00000 0.06905 0.06905 2.16345 A8 2.09440 -0.01118 0.00000 -0.05358 -0.05358 2.04082 A9 2.09440 -0.00470 0.00000 -0.01547 -0.01548 2.07892 A10 2.09440 0.01815 0.00000 0.07896 0.07893 2.17332 A11 2.09440 -0.00423 0.00000 -0.01095 -0.01098 2.08341 A12 2.09440 -0.01393 0.00000 -0.06801 -0.06804 2.02636 A13 1.91063 0.01001 0.00000 0.05284 0.05244 1.96308 A14 1.91063 -0.00148 0.00000 0.00388 0.00353 1.91416 A15 1.91063 -0.00448 0.00000 -0.02193 -0.02249 1.88815 A16 1.91063 -0.00318 0.00000 -0.01012 -0.01054 1.90009 A17 1.91063 -0.00030 0.00000 0.00852 0.00854 1.91918 A18 1.91063 -0.00057 0.00000 -0.03319 -0.03334 1.87730 A19 1.91063 0.00556 0.00000 0.03414 0.03374 1.94437 A20 1.91063 0.00271 0.00000 0.01550 0.01526 1.92590 A21 1.91063 0.00408 0.00000 0.02305 0.02276 1.93340 A22 1.91063 -0.00388 0.00000 -0.02095 -0.02128 1.88935 A23 1.91063 -0.00469 0.00000 -0.02671 -0.02714 1.88349 A24 1.91063 -0.00378 0.00000 -0.02504 -0.02515 1.88548 D1 -3.14159 -0.00005 0.00000 -0.00270 -0.00269 3.13890 D2 0.00000 0.00001 0.00000 -0.00020 -0.00021 -0.00021 D3 -1.04720 0.00007 0.00000 -0.00123 -0.00113 -1.04833 D4 2.09440 0.00013 0.00000 0.00128 0.00135 2.09575 D5 1.04720 -0.00016 0.00000 -0.00408 -0.00416 1.04304 D6 -2.09440 -0.00010 0.00000 -0.00158 -0.00168 -2.09607 D7 3.14159 0.00038 0.00000 0.01272 0.01287 -3.12872 D8 0.00000 0.00001 0.00000 -0.00237 -0.00249 -0.00249 D9 0.00000 0.00032 0.00000 0.01022 0.01034 0.01034 D10 3.14159 -0.00005 0.00000 -0.00488 -0.00503 3.13657 D11 2.18154 0.00008 0.00000 -0.02935 -0.02957 2.15197 D12 -2.00725 0.00141 0.00000 -0.00701 -0.00683 -2.01408 D13 0.08714 -0.00294 0.00000 -0.05871 -0.05839 0.02875 D14 -0.96005 0.00045 0.00000 -0.01426 -0.01467 -0.97472 D15 1.13434 0.00178 0.00000 0.00808 0.00808 1.14242 D16 -3.05445 -0.00257 0.00000 -0.04362 -0.04348 -3.09793 D17 3.14159 0.00056 0.00000 0.00396 0.00382 -3.13777 D18 -1.04720 0.00088 0.00000 0.00871 0.00860 -1.03860 D19 1.04720 0.00040 0.00000 0.00165 0.00140 1.04859 D20 1.04720 -0.00181 0.00000 -0.02695 -0.02694 1.02025 D21 3.14159 -0.00149 0.00000 -0.02221 -0.02217 3.11943 D22 -1.04720 -0.00196 0.00000 -0.02926 -0.02937 -1.07656 D23 -1.04720 0.00101 0.00000 0.01467 0.01488 -1.03231 D24 1.04720 0.00133 0.00000 0.01942 0.01966 1.06686 D25 3.14159 0.00086 0.00000 0.01236 0.01246 -3.12913 Item Value Threshold Converged? Maximum Force 0.037988 0.000450 NO RMS Force 0.007009 0.000300 NO Maximum Displacement 0.151921 0.001800 NO RMS Displacement 0.056674 0.001200 NO Predicted change in Energy=-5.203874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033074 0.011550 -0.033679 2 6 0 -0.005820 0.004258 1.494499 3 6 0 1.118399 0.013554 2.222858 4 6 0 1.160720 -0.009627 3.741130 5 6 0 1.983454 -1.197979 4.291631 6 1 0 1.999204 -1.199987 5.387655 7 1 0 1.555041 -2.146666 3.953201 8 1 0 3.019663 -1.149238 3.939831 9 1 0 1.597140 0.927233 4.113266 10 1 0 0.131994 -0.064389 4.110668 11 1 0 2.083865 0.024807 1.716127 12 1 0 -0.967185 -0.011743 2.004607 13 1 0 -1.056847 -0.001034 -0.419469 14 1 0 0.460829 0.906825 -0.424641 15 1 0 0.485846 -0.865361 -0.433852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528438 0.000000 3 C 2.533348 1.339575 0.000000 4 C 3.959138 2.531474 1.519039 0.000000 5 C 4.923175 3.636830 2.548716 1.546648 0.000000 6 H 5.915136 4.541694 3.502062 2.197966 1.096138 7 H 4.803667 3.620494 2.802016 2.183437 1.094568 8 H 5.143482 4.057555 2.813341 2.189490 1.095386 9 H 4.548980 3.206135 2.153519 1.098478 2.167389 10 H 4.148328 2.620696 2.131407 1.094455 2.178456 11 H 2.746530 2.101506 1.090426 2.225764 2.852807 12 H 2.242257 1.088434 2.097125 2.746543 3.917130 13 H 1.094122 2.183566 3.422543 4.714686 5.733286 14 H 1.094672 2.171517 2.870467 4.322427 5.384404 15 H 1.094710 2.171753 2.868924 4.314882 4.968264 6 7 8 9 10 6 H 0.000000 7 H 1.775145 0.000000 8 H 1.772035 1.772049 0.000000 9 H 2.512128 3.078351 2.522972 0.000000 10 H 2.531155 2.527001 3.089452 1.769173 0.000000 11 H 3.871357 3.162191 2.683088 2.607211 3.090564 12 H 4.653644 3.836215 4.575363 3.450200 2.376228 13 H 6.670803 5.526838 6.077812 5.333949 4.683962 14 H 6.370874 5.448541 5.461102 4.678057 4.649776 15 H 6.024298 4.693735 5.062599 5.012449 4.628113 11 12 13 14 15 11 H 0.000000 12 H 3.064876 0.000000 13 H 3.798093 2.425757 0.000000 14 H 2.827559 2.963821 1.768494 0.000000 15 H 2.822849 2.964126 1.768380 1.772387 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552760 -0.277474 -0.061035 2 6 0 1.178554 0.372395 -0.220259 3 6 0 0.068502 -0.066091 0.387997 4 6 0 -1.306122 0.559855 0.226508 5 6 0 -2.362761 -0.454066 -0.271088 6 1 0 -3.346174 0.016497 -0.385052 7 1 0 -2.066377 -0.867898 -1.240097 8 1 0 -2.466619 -1.285042 0.435001 9 1 0 -1.638097 0.976144 1.187315 10 1 0 -1.222302 1.390018 -0.481754 11 1 0 0.124638 -0.939134 1.038900 12 1 0 1.116812 1.241351 -0.872787 13 1 0 3.315602 0.241567 -0.649059 14 1 0 2.869072 -0.260562 0.986804 15 1 0 2.527848 -1.320655 -0.392008 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1817503 2.0529592 1.9894042 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.4496654918 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.77D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.019453 0.000910 0.002127 Ang= 2.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.536670583 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875235 0.000224489 0.010517026 2 6 0.006409594 -0.000442960 -0.007304795 3 6 -0.006546682 0.000002593 0.006547824 4 6 0.002912387 -0.005001700 -0.007885565 5 6 -0.003492761 0.004071351 -0.001588196 6 1 -0.000056618 0.000422536 -0.000160579 7 1 0.000372288 -0.000925110 0.000070047 8 1 0.000758679 -0.000517786 -0.000119450 9 1 -0.000227283 0.000810054 0.000782771 10 1 -0.000885661 0.001025868 0.002620440 11 1 0.001405277 0.000313557 -0.000893443 12 1 -0.000901772 -0.000056200 0.000994105 13 1 -0.000037611 0.000013962 0.000273936 14 1 0.000567218 0.000307132 -0.002011585 15 1 0.000598179 -0.000247786 -0.001842536 ------------------------------------------------------------------- Cartesian Forces: Max 0.010517026 RMS 0.003140748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006944486 RMS 0.001698440 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.25D-03 DEPred=-5.20D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5696D-01 Trust test= 1.01D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01489 0.01507 Eigenvalues --- 0.03294 0.03973 0.05208 0.05414 0.05522 Eigenvalues --- 0.06877 0.06987 0.09243 0.12819 0.14899 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16581 0.20128 0.21994 0.22152 Eigenvalues --- 0.27729 0.28519 0.29411 0.34530 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35064 0.70799 RFO step: Lambda=-8.97282409D-04 EMin= 2.36713827D-03 Quartic linear search produced a step of 0.08184. Iteration 1 RMS(Cart)= 0.04228183 RMS(Int)= 0.00089319 Iteration 2 RMS(Cart)= 0.00097209 RMS(Int)= 0.00004553 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88833 -0.00694 -0.00179 -0.02612 -0.02790 2.86043 R2 2.06759 -0.00006 0.00064 -0.00022 0.00042 2.06801 R3 2.06863 0.00122 0.00072 0.00374 0.00446 2.07309 R4 2.06870 0.00115 0.00073 0.00353 0.00426 2.07296 R5 2.53143 -0.00516 0.00473 -0.00889 -0.00416 2.52727 R6 2.05684 0.00127 -0.00024 0.00393 0.00369 2.06053 R7 2.87057 -0.00630 -0.00324 -0.02360 -0.02684 2.84373 R8 2.06061 0.00166 0.00007 0.00514 0.00520 2.06581 R9 2.92274 -0.00427 0.00103 -0.01618 -0.01516 2.90759 R10 2.07582 0.00087 0.00131 0.00260 0.00391 2.07973 R11 2.06822 0.00167 0.00069 0.00511 0.00580 2.07402 R12 2.07140 -0.00016 0.00095 -0.00057 0.00038 2.07178 R13 2.06843 0.00063 0.00071 0.00191 0.00261 2.07105 R14 2.06998 0.00074 0.00083 0.00224 0.00307 2.07305 A1 1.94891 -0.00117 0.00313 -0.00888 -0.00576 1.94315 A2 1.93151 0.00216 0.00171 0.01488 0.01649 1.94801 A3 1.93180 0.00189 0.00173 0.01288 0.01452 1.94633 A4 1.88142 -0.00063 -0.00239 -0.00467 -0.00707 1.87435 A5 1.88119 -0.00053 -0.00241 -0.00433 -0.00675 1.87444 A6 1.88673 -0.00188 -0.00196 -0.01092 -0.01303 1.87370 A7 2.16345 0.00235 0.00565 0.01117 0.01681 2.18026 A8 2.04082 -0.00071 -0.00439 -0.00233 -0.00672 2.03410 A9 2.07892 -0.00165 -0.00127 -0.00883 -0.01010 2.06882 A10 2.17332 0.00159 0.00646 0.00740 0.01385 2.18717 A11 2.08341 -0.00094 -0.00090 -0.00480 -0.00570 2.07771 A12 2.02636 -0.00064 -0.00557 -0.00252 -0.00809 2.01826 A13 1.96308 -0.00027 0.00429 0.00182 0.00601 1.96909 A14 1.91416 -0.00017 0.00029 -0.00358 -0.00328 1.91088 A15 1.88815 0.00159 -0.00184 0.02194 0.02000 1.90815 A16 1.90009 0.00023 -0.00086 -0.00405 -0.00496 1.89513 A17 1.91918 -0.00061 0.00070 -0.00181 -0.00130 1.91788 A18 1.87730 -0.00080 -0.00273 -0.01510 -0.01785 1.85944 A19 1.94437 -0.00087 0.00276 -0.00666 -0.00393 1.94045 A20 1.92590 0.00112 0.00125 0.00836 0.00957 1.93547 A21 1.93340 0.00065 0.00186 0.00405 0.00587 1.93927 A22 1.88935 -0.00010 -0.00174 -0.00018 -0.00194 1.88741 A23 1.88349 -0.00006 -0.00222 -0.00198 -0.00423 1.87926 A24 1.88548 -0.00079 -0.00206 -0.00383 -0.00594 1.87954 D1 3.13890 0.00002 -0.00022 -0.00005 -0.00026 3.13864 D2 -0.00021 -0.00007 -0.00002 -0.00632 -0.00634 -0.00655 D3 -1.04833 -0.00010 -0.00009 -0.00179 -0.00193 -1.05026 D4 2.09575 -0.00019 0.00011 -0.00806 -0.00801 2.08774 D5 1.04304 0.00019 -0.00034 0.00262 0.00234 1.04537 D6 -2.09607 0.00010 -0.00014 -0.00365 -0.00374 -2.09981 D7 -3.12872 -0.00027 0.00105 -0.01209 -0.01102 -3.13974 D8 -0.00249 -0.00016 -0.00020 -0.00504 -0.00525 -0.00774 D9 0.01034 -0.00017 0.00085 -0.00568 -0.00483 0.00551 D10 3.13657 -0.00007 -0.00041 0.00138 0.00095 3.13752 D11 2.15197 -0.00011 -0.00242 -0.06203 -0.06441 2.08756 D12 -2.01408 -0.00012 -0.00056 -0.06847 -0.06900 -2.08308 D13 0.02875 -0.00027 -0.00478 -0.07603 -0.08087 -0.05211 D14 -0.97472 -0.00021 -0.00120 -0.06886 -0.07002 -1.04474 D15 1.14242 -0.00022 0.00066 -0.07529 -0.07461 1.06781 D16 -3.09793 -0.00037 -0.00356 -0.08285 -0.08648 3.09877 D17 -3.13777 -0.00069 0.00031 -0.03042 -0.03012 3.11530 D18 -1.03860 -0.00064 0.00070 -0.02943 -0.02874 -1.06734 D19 1.04859 -0.00048 0.00011 -0.02620 -0.02610 1.02250 D20 1.02025 -0.00046 -0.00221 -0.02426 -0.02644 0.99381 D21 3.11943 -0.00041 -0.00181 -0.02327 -0.02507 3.09436 D22 -1.07656 -0.00024 -0.00240 -0.02004 -0.02242 -1.09899 D23 -1.03231 0.00073 0.00122 -0.00257 -0.00136 -1.03367 D24 1.06686 0.00078 0.00161 -0.00158 0.00002 1.06688 D25 -3.12913 0.00094 0.00102 0.00165 0.00267 -3.12647 Item Value Threshold Converged? Maximum Force 0.006944 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.130418 0.001800 NO RMS Displacement 0.042407 0.001200 NO Predicted change in Energy=-4.814925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027292 0.009150 -0.022727 2 6 0 0.009684 -0.019472 1.490223 3 6 0 1.122890 0.028526 2.229842 4 6 0 1.170162 -0.001601 3.733633 5 6 0 1.959007 -1.203463 4.281928 6 1 0 1.999000 -1.184548 5.377375 7 1 0 1.496563 -2.148026 3.973615 8 1 0 2.991358 -1.201001 3.910876 9 1 0 1.637137 0.923245 4.104844 10 1 0 0.146437 -0.015187 4.129066 11 1 0 2.091949 0.086176 1.727205 12 1 0 -0.952195 -0.080757 2.000104 13 1 0 -1.054263 -0.044401 -0.396962 14 1 0 0.419128 0.928913 -0.420501 15 1 0 0.523662 -0.835353 -0.454687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513672 0.000000 3 C 2.529301 1.337374 0.000000 4 C 3.942620 2.525849 1.504835 0.000000 5 C 4.893451 3.604901 2.535339 1.538628 0.000000 6 H 5.889981 4.519373 3.485123 2.188201 1.096341 7 H 4.790229 3.592880 2.813850 2.184324 1.095952 8 H 5.103915 4.018202 2.797996 2.187861 1.097011 9 H 4.543428 3.220801 2.140235 1.100547 2.158204 10 H 4.155497 2.642387 2.135983 1.097526 2.172735 11 H 2.749432 2.098368 1.093180 2.209786 2.864865 12 H 2.226066 1.090388 2.090622 2.741493 3.865525 13 H 1.094344 2.166581 3.412538 4.691664 5.684649 14 H 1.097032 2.172083 2.886226 4.322816 5.388051 15 H 1.096962 2.170832 2.883064 4.319158 4.962987 6 7 8 9 10 6 H 0.000000 7 H 1.775183 0.000000 8 H 1.770781 1.770651 0.000000 9 H 2.488588 3.077286 2.526650 0.000000 10 H 2.521442 2.529033 3.089877 1.761655 0.000000 11 H 3.866151 3.223741 2.689644 2.561388 3.092609 12 H 4.618860 3.763610 4.523009 3.484622 2.396616 13 H 6.630635 5.480319 6.021814 5.333501 4.682676 14 H 6.370093 5.471442 5.469345 4.686398 4.654486 15 H 6.025903 4.720117 5.028058 5.012167 4.671805 11 12 13 14 15 11 H 0.000000 12 H 3.060907 0.000000 13 H 3.798393 2.399513 0.000000 14 H 2.849768 2.959609 1.766006 0.000000 15 H 2.840667 2.962021 1.766009 1.767691 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541472 -0.268690 -0.054818 2 6 0 1.170264 0.344649 -0.241387 3 6 0 0.064290 -0.042519 0.403199 4 6 0 -1.303233 0.559118 0.223082 5 6 0 -2.343374 -0.460777 -0.272194 6 1 0 -3.334063 -0.001194 -0.368532 7 1 0 -2.058676 -0.866016 -1.249865 8 1 0 -2.433432 -1.303358 0.424499 9 1 0 -1.649681 0.976539 1.180650 10 1 0 -1.240579 1.399743 -0.479760 11 1 0 0.128048 -0.866439 1.118835 12 1 0 1.096415 1.164730 -0.956201 13 1 0 3.284967 0.216261 -0.694839 14 1 0 2.888956 -0.173852 0.981396 15 1 0 2.541534 -1.337099 -0.303472 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1646855 2.0685523 2.0120534 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9816500358 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.73D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.015292 -0.000201 -0.001178 Ang= 1.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.537178525 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0104 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 -0.000118864 -0.000223293 0.001202466 2 6 0.002135522 0.000149669 -0.000094802 3 6 -0.001963199 0.000296898 -0.000753134 4 6 -0.000067222 -0.000524376 -0.000290542 5 6 -0.000172821 -0.000014716 0.000227882 6 1 -0.000045815 0.000077957 -0.000105091 7 1 0.000135779 0.000126856 0.000012401 8 1 -0.000147560 -0.000079372 -0.000049989 9 1 -0.000093002 0.000083192 0.000085343 10 1 0.000074542 -0.000003491 0.000447156 11 1 0.000126566 -0.000004199 -0.000365921 12 1 -0.000135655 0.000090984 0.000604452 13 1 -0.000002818 -0.000012345 -0.000071275 14 1 0.000117384 -0.000098700 -0.000348700 15 1 0.000157164 0.000134936 -0.000500247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135522 RMS 0.000523991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219078 RMS 0.000348553 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.08D-04 DEPred=-4.81D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.4853D-01 6.1726D-01 Trust test= 1.05D+00 RLast= 2.06D-01 DXMaxT set to 6.17D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00247 0.01487 0.01513 Eigenvalues --- 0.03307 0.03877 0.05057 0.05410 0.05450 Eigenvalues --- 0.06828 0.06852 0.09254 0.12643 0.13985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16105 0.16561 0.20205 0.22020 0.22166 Eigenvalues --- 0.28236 0.28598 0.29672 0.34456 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34860 0.35011 0.70240 RFO step: Lambda=-2.55016205D-05 EMin= 2.35824483D-03 Quartic linear search produced a step of 0.08569. Iteration 1 RMS(Cart)= 0.00782304 RMS(Int)= 0.00004230 Iteration 2 RMS(Cart)= 0.00004638 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86043 -0.00030 -0.00239 0.00056 -0.00183 2.85859 R2 2.06801 0.00003 0.00004 0.00015 0.00018 2.06819 R3 2.07309 0.00009 0.00038 0.00006 0.00044 2.07353 R4 2.07296 0.00017 0.00036 0.00032 0.00069 2.07365 R5 2.52727 -0.00222 -0.00036 -0.00283 -0.00318 2.52409 R6 2.06053 0.00040 0.00032 0.00095 0.00127 2.06180 R7 2.84373 0.00032 -0.00230 0.00260 0.00030 2.84403 R8 2.06581 0.00028 0.00045 0.00052 0.00096 2.06677 R9 2.90759 -0.00017 -0.00130 0.00051 -0.00079 2.90680 R10 2.07973 0.00006 0.00034 0.00008 0.00041 2.08015 R11 2.07402 0.00009 0.00050 -0.00003 0.00047 2.07449 R12 2.07178 -0.00011 0.00003 -0.00024 -0.00021 2.07158 R13 2.07105 -0.00017 0.00022 -0.00062 -0.00040 2.07065 R14 2.07305 -0.00012 0.00026 -0.00047 -0.00020 2.07285 A1 1.94315 -0.00006 -0.00049 0.00058 0.00008 1.94323 A2 1.94801 0.00032 0.00141 0.00102 0.00243 1.95044 A3 1.94633 0.00057 0.00124 0.00311 0.00434 1.95067 A4 1.87435 -0.00015 -0.00061 -0.00089 -0.00149 1.87286 A5 1.87444 -0.00021 -0.00058 -0.00080 -0.00137 1.87307 A6 1.87370 -0.00054 -0.00112 -0.00335 -0.00449 1.86921 A7 2.18026 0.00041 0.00144 0.00159 0.00303 2.18329 A8 2.03410 0.00028 -0.00058 0.00216 0.00158 2.03568 A9 2.06882 -0.00069 -0.00087 -0.00374 -0.00461 2.06421 A10 2.18717 -0.00007 0.00119 -0.00047 0.00071 2.18789 A11 2.07771 -0.00024 -0.00049 -0.00144 -0.00193 2.07578 A12 2.01826 0.00031 -0.00069 0.00184 0.00114 2.01941 A13 1.96909 0.00015 0.00052 0.00145 0.00196 1.97105 A14 1.91088 -0.00011 -0.00028 -0.00030 -0.00057 1.91031 A15 1.90815 0.00030 0.00171 0.00236 0.00407 1.91222 A16 1.89513 0.00004 -0.00042 -0.00006 -0.00049 1.89465 A17 1.91788 -0.00033 -0.00011 -0.00224 -0.00237 1.91551 A18 1.85944 -0.00007 -0.00153 -0.00140 -0.00293 1.85651 A19 1.94045 -0.00012 -0.00034 0.00006 -0.00028 1.94017 A20 1.93547 0.00007 0.00082 -0.00014 0.00068 1.93615 A21 1.93927 0.00001 0.00050 -0.00019 0.00031 1.93958 A22 1.88741 0.00005 -0.00017 0.00044 0.00028 1.88769 A23 1.87926 0.00007 -0.00036 0.00068 0.00032 1.87958 A24 1.87954 -0.00008 -0.00051 -0.00084 -0.00135 1.87819 D1 3.13864 -0.00001 -0.00002 -0.01097 -0.01099 3.12765 D2 -0.00655 0.00002 -0.00054 -0.00854 -0.00908 -0.01563 D3 -1.05026 -0.00002 -0.00017 -0.01101 -0.01118 -1.06144 D4 2.08774 0.00001 -0.00069 -0.00858 -0.00927 2.07847 D5 1.04537 -0.00009 0.00020 -0.01245 -0.01225 1.03313 D6 -2.09981 -0.00006 -0.00032 -0.01003 -0.01034 -2.11016 D7 -3.13974 0.00016 -0.00094 0.00864 0.00769 -3.13205 D8 -0.00774 0.00006 -0.00045 0.00078 0.00033 -0.00741 D9 0.00551 0.00013 -0.00041 0.00616 0.00575 0.01126 D10 3.13752 0.00003 0.00008 -0.00171 -0.00162 3.13590 D11 2.08756 -0.00011 -0.00552 -0.00331 -0.00883 2.07873 D12 -2.08308 -0.00004 -0.00591 -0.00263 -0.00855 -2.09162 D13 -0.05211 -0.00002 -0.00693 -0.00314 -0.01009 -0.06220 D14 -1.04474 -0.00002 -0.00600 0.00433 -0.00166 -1.04640 D15 1.06781 0.00005 -0.00639 0.00501 -0.00138 1.06643 D16 3.09877 0.00008 -0.00741 0.00450 -0.00292 3.09586 D17 3.11530 -0.00011 -0.00258 -0.00529 -0.00787 3.10743 D18 -1.06734 -0.00008 -0.00246 -0.00478 -0.00724 -1.07459 D19 1.02250 -0.00013 -0.00224 -0.00606 -0.00829 1.01421 D20 0.99381 -0.00009 -0.00227 -0.00582 -0.00808 0.98573 D21 3.09436 -0.00006 -0.00215 -0.00531 -0.00746 3.08690 D22 -1.09899 -0.00011 -0.00192 -0.00659 -0.00851 -1.10749 D23 -1.03367 0.00015 -0.00012 -0.00287 -0.00299 -1.03666 D24 1.06688 0.00018 0.00000 -0.00237 -0.00237 1.06451 D25 -3.12647 0.00013 0.00023 -0.00364 -0.00342 -3.12989 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.029707 0.001800 NO RMS Displacement 0.007822 0.001200 NO Predicted change in Energy=-1.593758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026404 0.007450 -0.021993 2 6 0 0.013137 -0.016907 1.489996 3 6 0 1.123863 0.034840 2.230049 4 6 0 1.170816 -0.000674 3.733893 5 6 0 1.955399 -1.205435 4.280771 6 1 0 2.000748 -1.184124 5.375856 7 1 0 1.487122 -2.148254 3.976705 8 1 0 2.985736 -1.210099 3.904496 9 1 0 1.640263 0.922055 4.107894 10 1 0 0.148378 -0.011527 4.133404 11 1 0 2.092961 0.093151 1.726457 12 1 0 -0.947450 -0.080349 2.003470 13 1 0 -1.053218 -0.060122 -0.394666 14 1 0 0.407094 0.931268 -0.425272 15 1 0 0.534783 -0.829072 -0.457226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512702 0.000000 3 C 2.528944 1.335690 0.000000 4 C 3.942091 2.524986 1.504996 0.000000 5 C 4.890032 3.601861 2.536769 1.538211 0.000000 6 H 5.887781 4.518064 3.485815 2.187552 1.096231 7 H 4.788257 3.591516 2.819337 2.184286 1.095741 8 H 5.096345 4.011217 2.796466 2.187635 1.096904 9 H 4.546454 3.222201 2.140122 1.100766 2.157640 10 H 4.159115 2.646871 2.139272 1.097774 2.170820 11 H 2.748841 2.096114 1.093689 2.211098 2.868757 12 H 2.226777 1.091059 2.086850 2.736378 3.857259 13 H 1.094440 2.165856 3.411426 4.689868 5.676551 14 H 1.097267 2.173129 2.892761 4.330178 5.395330 15 H 1.097327 2.173338 2.883540 4.319288 4.960686 6 7 8 9 10 6 H 0.000000 7 H 1.775101 0.000000 8 H 1.770812 1.769518 0.000000 9 H 2.484686 3.076924 2.529377 0.000000 10 H 2.519910 2.526340 3.088620 1.760098 0.000000 11 H 3.867564 3.233350 2.690607 2.561886 3.096088 12 H 4.613370 3.754600 4.512227 3.482768 2.396288 13 H 6.624879 5.470147 6.009858 5.337842 4.685042 14 H 6.377123 5.479718 5.475558 4.697913 4.662330 15 H 6.024945 4.723021 5.017666 5.012868 4.678843 11 12 13 14 15 11 H 0.000000 12 H 3.057931 0.000000 13 H 3.797512 2.400553 0.000000 14 H 2.859112 2.959214 1.765305 0.000000 15 H 2.836702 2.968607 1.765488 1.765254 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540240 -0.269004 -0.055468 2 6 0 1.169099 0.342075 -0.242074 3 6 0 0.065153 -0.035477 0.408177 4 6 0 -1.303856 0.560316 0.218819 5 6 0 -2.341136 -0.464671 -0.270613 6 1 0 -3.333619 -0.008929 -0.365480 7 1 0 -2.057862 -0.872419 -1.247417 8 1 0 -2.426014 -1.305872 0.428225 9 1 0 -1.653886 0.985018 1.172126 10 1 0 -1.245902 1.396748 -0.489793 11 1 0 0.130922 -0.852410 1.132367 12 1 0 1.090059 1.154509 -0.966031 13 1 0 3.278853 0.202139 -0.711420 14 1 0 2.899280 -0.155274 0.975139 15 1 0 2.541171 -1.342953 -0.280766 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1255430 2.0700294 2.0136979 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.0111316186 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.72D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004598 -0.000153 -0.000277 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.537193599 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0104 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 -0.000064192 -0.000028753 0.000124331 2 6 0.000081469 -0.000133718 -0.000030968 3 6 -0.000014283 -0.000251365 -0.000185523 4 6 -0.000052622 0.000263084 0.000164171 5 6 0.000100088 -0.000144745 -0.000013500 6 1 -0.000063791 0.000062283 -0.000057144 7 1 -0.000015194 0.000026142 -0.000019789 8 1 -0.000025336 -0.000008717 0.000000187 9 1 0.000007134 -0.000022923 0.000003737 10 1 0.000000368 -0.000023128 -0.000084894 11 1 0.000023778 0.000040462 0.000058071 12 1 -0.000041352 0.000111119 0.000022196 13 1 0.000004083 -0.000010760 0.000009243 14 1 -0.000007422 0.000064032 -0.000038976 15 1 0.000067271 0.000056986 0.000048861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263084 RMS 0.000085832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149682 RMS 0.000052713 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.51D-05 DEPred=-1.59D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.0381D+00 1.1918D-01 Trust test= 9.46D-01 RLast= 3.97D-02 DXMaxT set to 6.17D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00240 0.00252 0.01477 0.01600 Eigenvalues --- 0.03367 0.03966 0.05231 0.05409 0.05460 Eigenvalues --- 0.06780 0.06822 0.09310 0.12964 0.13928 Eigenvalues --- 0.15924 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16376 0.16829 0.20113 0.21876 0.22211 Eigenvalues --- 0.28288 0.28553 0.30007 0.34465 0.34729 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34937 0.34979 0.68886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.83295185D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01623 -0.01623 Iteration 1 RMS(Cart)= 0.00977006 RMS(Int)= 0.00008811 Iteration 2 RMS(Cart)= 0.00009195 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85859 -0.00015 -0.00003 -0.00096 -0.00099 2.85760 R2 2.06819 0.00000 0.00000 0.00004 0.00004 2.06823 R3 2.07353 0.00006 0.00001 0.00029 0.00030 2.07383 R4 2.07365 -0.00003 0.00001 0.00006 0.00008 2.07372 R5 2.52409 -0.00010 -0.00005 -0.00072 -0.00078 2.52331 R6 2.06180 0.00004 0.00002 0.00038 0.00040 2.06220 R7 2.84403 -0.00002 0.00000 -0.00011 -0.00011 2.84392 R8 2.06677 0.00000 0.00002 0.00019 0.00020 2.06698 R9 2.90680 0.00002 -0.00001 -0.00010 -0.00011 2.90668 R10 2.08015 -0.00002 0.00001 0.00006 0.00007 2.08022 R11 2.07449 -0.00003 0.00001 0.00002 0.00003 2.07452 R12 2.07158 -0.00006 0.00000 -0.00020 -0.00021 2.07137 R13 2.07065 -0.00001 -0.00001 -0.00010 -0.00011 2.07054 R14 2.07285 -0.00002 0.00000 -0.00008 -0.00008 2.07277 A1 1.94323 0.00000 0.00000 0.00011 0.00011 1.94334 A2 1.95044 0.00003 0.00004 0.00063 0.00067 1.95111 A3 1.95067 -0.00006 0.00007 0.00052 0.00059 1.95126 A4 1.87286 -0.00001 -0.00002 -0.00040 -0.00043 1.87243 A5 1.87307 0.00005 -0.00002 0.00013 0.00011 1.87318 A6 1.86921 0.00000 -0.00007 -0.00109 -0.00117 1.86804 A7 2.18329 0.00001 0.00005 0.00076 0.00081 2.18410 A8 2.03568 0.00000 0.00003 0.00022 0.00025 2.03593 A9 2.06421 -0.00001 -0.00007 -0.00099 -0.00106 2.06314 A10 2.18789 -0.00015 0.00001 -0.00042 -0.00041 2.18748 A11 2.07578 0.00014 -0.00003 0.00036 0.00032 2.07610 A12 2.01941 0.00001 0.00002 0.00008 0.00010 2.01951 A13 1.97105 -0.00012 0.00003 -0.00024 -0.00021 1.97084 A14 1.91031 0.00007 -0.00001 0.00059 0.00058 1.91089 A15 1.91222 -0.00002 0.00007 -0.00001 0.00005 1.91227 A16 1.89465 0.00003 -0.00001 0.00036 0.00035 1.89500 A17 1.91551 0.00005 -0.00004 -0.00051 -0.00055 1.91496 A18 1.85651 0.00000 -0.00005 -0.00018 -0.00022 1.85629 A19 1.94017 -0.00011 0.00000 -0.00077 -0.00078 1.93939 A20 1.93615 -0.00003 0.00001 -0.00002 0.00000 1.93614 A21 1.93958 0.00003 0.00001 0.00033 0.00033 1.93991 A22 1.88769 0.00006 0.00000 0.00029 0.00029 1.88798 A23 1.87958 0.00005 0.00001 0.00039 0.00040 1.87998 A24 1.87819 0.00001 -0.00002 -0.00019 -0.00021 1.87798 D1 3.12765 -0.00001 -0.00018 -0.01982 -0.02000 3.10765 D2 -0.01563 -0.00006 -0.00015 -0.02261 -0.02276 -0.03839 D3 -1.06144 -0.00001 -0.00018 -0.01983 -0.02001 -1.08144 D4 2.07847 -0.00006 -0.00015 -0.02261 -0.02276 2.05570 D5 1.03313 -0.00004 -0.00020 -0.02042 -0.02062 1.01250 D6 -2.11016 -0.00009 -0.00017 -0.02321 -0.02338 -2.13353 D7 -3.13205 -0.00007 0.00012 -0.00240 -0.00228 -3.13433 D8 -0.00741 -0.00003 0.00001 -0.00083 -0.00082 -0.00823 D9 0.01126 -0.00002 0.00009 0.00043 0.00052 0.01177 D10 3.13590 0.00002 -0.00003 0.00200 0.00197 3.13787 D11 2.07873 0.00000 -0.00014 -0.00452 -0.00467 2.07406 D12 -2.09162 0.00001 -0.00014 -0.00381 -0.00395 -2.09557 D13 -0.06220 0.00004 -0.00016 -0.00369 -0.00385 -0.06606 D14 -1.04640 -0.00004 -0.00003 -0.00605 -0.00608 -1.05248 D15 1.06643 -0.00004 -0.00002 -0.00534 -0.00536 1.06108 D16 3.09586 -0.00001 -0.00005 -0.00522 -0.00527 3.09059 D17 3.10743 0.00005 -0.00013 0.00081 0.00068 3.10811 D18 -1.07459 0.00003 -0.00012 0.00065 0.00053 -1.07406 D19 1.01421 0.00004 -0.00013 0.00061 0.00048 1.01469 D20 0.98573 0.00002 -0.00013 -0.00003 -0.00016 0.98557 D21 3.08690 0.00000 -0.00012 -0.00020 -0.00032 3.08658 D22 -1.10749 0.00001 -0.00014 -0.00023 -0.00037 -1.10786 D23 -1.03666 -0.00003 -0.00005 0.00025 0.00020 -1.03646 D24 1.06451 -0.00005 -0.00004 0.00009 0.00005 1.06456 D25 -3.12989 -0.00004 -0.00006 0.00006 0.00000 -3.12988 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.039048 0.001800 NO RMS Displacement 0.009771 0.001200 NO Predicted change in Energy=-3.616794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026842 0.007458 -0.021197 2 6 0 0.015212 -0.017492 1.490189 3 6 0 1.126205 0.034440 2.229085 4 6 0 1.173674 0.001009 3.732904 5 6 0 1.951968 -1.207208 4.280974 6 1 0 1.997025 -1.184278 5.375929 7 1 0 1.478707 -2.147836 3.978046 8 1 0 2.982215 -1.218047 3.904701 9 1 0 1.647587 0.921907 4.105893 10 1 0 0.151384 -0.004496 4.132946 11 1 0 2.095144 0.092678 1.724945 12 1 0 -0.944694 -0.078954 2.005622 13 1 0 -1.052535 -0.080785 -0.392695 14 1 0 0.387013 0.940241 -0.424903 15 1 0 0.551163 -0.816436 -0.458604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512177 0.000000 3 C 2.528638 1.335279 0.000000 4 C 3.941390 2.524311 1.504940 0.000000 5 C 4.888739 3.599295 2.536498 1.538151 0.000000 6 H 5.886021 4.515301 3.485144 2.186857 1.096122 7 H 4.786012 3.587424 2.818768 2.184187 1.095684 8 H 5.095975 4.009277 2.796638 2.187792 1.096862 9 H 4.546735 3.223201 2.140524 1.100803 2.157876 10 H 4.157982 2.646295 2.139271 1.097789 2.170376 11 H 2.749381 2.096035 1.093796 2.211201 2.871147 12 H 2.226638 1.091270 2.086005 2.734480 3.852380 13 H 1.094460 2.165489 3.410852 4.688631 5.669131 14 H 1.097423 2.173261 2.900091 4.334553 5.404248 15 H 1.097367 2.173326 2.877210 4.315608 4.957676 6 7 8 9 10 6 H 0.000000 7 H 1.775155 0.000000 8 H 1.770947 1.769300 0.000000 9 H 2.484172 3.077041 2.530042 0.000000 10 H 2.518587 2.525804 3.088431 1.759993 0.000000 11 H 3.869099 3.236720 2.693739 2.560633 3.096145 12 H 4.608082 3.747479 4.508287 3.483214 2.394251 13 H 6.617744 5.457404 6.003347 5.341661 4.683660 14 H 6.383993 5.487619 5.489877 4.702924 4.660690 15 H 6.022259 4.724069 5.010962 5.005858 4.679894 11 12 13 14 15 11 H 0.000000 12 H 3.057589 0.000000 13 H 3.797679 2.400741 0.000000 14 H 2.873660 2.952905 1.765170 0.000000 15 H 2.824580 2.975546 1.765608 1.764651 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539848 -0.267898 -0.055219 2 6 0 1.167944 0.339507 -0.243944 3 6 0 0.065245 -0.034696 0.409506 4 6 0 -1.303720 0.560628 0.218799 5 6 0 -2.340160 -0.465119 -0.270631 6 1 0 -3.332208 -0.008998 -0.366954 7 1 0 -2.055726 -0.873831 -1.246631 8 1 0 -2.425797 -1.305729 0.428760 9 1 0 -1.654754 0.986752 1.171145 10 1 0 -1.245665 1.396078 -0.490985 11 1 0 0.131938 -0.847238 1.138695 12 1 0 1.086870 1.149006 -0.971272 13 1 0 3.272718 0.186117 -0.729470 14 1 0 2.909312 -0.129427 0.968821 15 1 0 2.538372 -1.347262 -0.253174 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1218731 2.0708081 2.0150805 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.0344014669 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.71D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002597 -0.000103 -0.000065 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.537202390 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0104 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 0.000017553 -0.000140933 -0.000261905 2 6 -0.000422788 -0.000025842 0.000057726 3 6 0.000462952 -0.000116400 -0.000006119 4 6 -0.000082852 0.000209204 0.000179528 5 6 0.000117204 -0.000091204 -0.000002712 6 1 -0.000008198 -0.000003133 0.000017873 7 1 -0.000050328 0.000006042 -0.000012767 8 1 0.000004405 0.000017913 0.000011194 9 1 0.000019506 -0.000058840 -0.000050327 10 1 -0.000010760 -0.000019495 -0.000111373 11 1 -0.000030050 -0.000067536 0.000087174 12 1 0.000018749 0.000126382 -0.000109378 13 1 0.000012806 -0.000040253 0.000013352 14 1 -0.000113448 0.000120425 0.000056191 15 1 0.000065250 0.000083669 0.000131543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462952 RMS 0.000127334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419952 RMS 0.000078459 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.79D-06 DEPred=-3.62D-06 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-02 DXNew= 1.0381D+00 1.6358D-01 Trust test= 2.43D+00 RLast= 5.45D-02 DXMaxT set to 6.17D-01 ITU= 1 1 1 1 0 Eigenvalues --- -0.00313 0.00206 0.00239 0.00991 0.01485 Eigenvalues --- 0.03249 0.03612 0.05037 0.05404 0.05441 Eigenvalues --- 0.06725 0.06782 0.09235 0.12520 0.13768 Eigenvalues --- 0.15170 0.15926 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16464 0.20121 0.21312 0.21952 Eigenvalues --- 0.27530 0.28346 0.29472 0.34411 0.34548 Eigenvalues --- 0.34762 0.34795 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34969 0.66578 Use linear search instead of GDIIS. RFO step: Lambda=-3.14525093D-03 EMin=-3.12700297D-03 I= 1 Eig= -3.13D-03 Dot1= 1.44D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.44D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.03D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07744221 RMS(Int)= 0.01475447 Iteration 2 RMS(Cart)= 0.01896108 RMS(Int)= 0.00036529 Iteration 3 RMS(Cart)= 0.00038257 RMS(Int)= 0.00007249 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00006 0.00000 0.00252 0.00252 2.86012 R2 2.06823 -0.00001 0.00000 -0.00019 -0.00019 2.06804 R3 2.07383 0.00004 0.00000 0.00110 0.00110 2.07493 R4 2.07372 -0.00008 0.00000 -0.00130 -0.00130 2.07242 R5 2.52331 0.00042 0.00000 0.00289 0.00289 2.52621 R6 2.06220 -0.00007 0.00000 -0.00147 -0.00147 2.06073 R7 2.84392 0.00002 0.00000 0.00122 0.00122 2.84514 R8 2.06698 -0.00007 0.00000 -0.00048 -0.00048 2.06650 R9 2.90668 0.00009 0.00000 0.00084 0.00084 2.90752 R10 2.08022 -0.00006 0.00000 -0.00155 -0.00155 2.07867 R11 2.07452 -0.00003 0.00000 0.00111 0.00111 2.07563 R12 2.07137 0.00002 0.00000 0.00203 0.00203 2.07340 R13 2.07054 0.00002 0.00000 0.00035 0.00035 2.07089 R14 2.07277 0.00001 0.00000 0.00041 0.00041 2.07318 A1 1.94334 0.00002 0.00000 -0.00099 -0.00101 1.94233 A2 1.95111 -0.00008 0.00000 -0.00484 -0.00485 1.94626 A3 1.95126 -0.00012 0.00000 0.00510 0.00510 1.95636 A4 1.87243 0.00000 0.00000 -0.00603 -0.00605 1.86638 A5 1.87318 0.00008 0.00000 0.00378 0.00377 1.87694 A6 1.86804 0.00011 0.00000 0.00302 0.00303 1.87107 A7 2.18410 -0.00007 0.00000 0.00056 0.00044 2.18454 A8 2.03593 -0.00005 0.00000 -0.00145 -0.00157 2.03436 A9 2.06314 0.00013 0.00000 0.00100 0.00089 2.06403 A10 2.18748 -0.00008 0.00000 0.00214 0.00185 2.18932 A11 2.07610 0.00010 0.00000 -0.00393 -0.00422 2.07188 A12 2.01951 -0.00002 0.00000 0.00120 0.00090 2.02041 A13 1.97084 -0.00004 0.00000 0.00607 0.00603 1.97687 A14 1.91089 0.00002 0.00000 -0.00973 -0.00972 1.90118 A15 1.91227 -0.00006 0.00000 0.00860 0.00856 1.92083 A16 1.89500 -0.00001 0.00000 -0.00605 -0.00605 1.88895 A17 1.91496 0.00006 0.00000 0.00165 0.00158 1.91654 A18 1.85629 0.00003 0.00000 -0.00117 -0.00114 1.85514 A19 1.93939 0.00001 0.00000 0.00737 0.00737 1.94676 A20 1.93614 -0.00006 0.00000 -0.00200 -0.00200 1.93414 A21 1.93991 -0.00001 0.00000 -0.00224 -0.00224 1.93767 A22 1.88798 0.00002 0.00000 -0.00122 -0.00122 1.88676 A23 1.87998 0.00000 0.00000 -0.00262 -0.00262 1.87736 A24 1.87798 0.00004 0.00000 0.00051 0.00051 1.87848 D1 3.10765 -0.00007 0.00000 -0.24871 -0.24871 2.85894 D2 -0.03839 -0.00008 0.00000 -0.21988 -0.21989 -0.25828 D3 -1.08144 -0.00011 0.00000 -0.26038 -0.26036 -1.34180 D4 2.05570 -0.00012 0.00000 -0.23154 -0.23154 1.82417 D5 1.01250 -0.00010 0.00000 -0.25633 -0.25632 0.75618 D6 -2.13353 -0.00011 0.00000 -0.22749 -0.22750 -2.36104 D7 -3.13433 -0.00005 0.00000 0.03082 0.03078 -3.10354 D8 -0.00823 -0.00005 0.00000 -0.01675 -0.01670 -0.02493 D9 0.01177 -0.00004 0.00000 0.00158 0.00153 0.01330 D10 3.13787 -0.00004 0.00000 -0.04599 -0.04596 3.09191 D11 2.07406 0.00001 0.00000 0.00613 0.00613 2.08019 D12 -2.09557 -0.00001 0.00000 -0.00441 -0.00442 -2.09999 D13 -0.06606 0.00000 0.00000 -0.00647 -0.00653 -0.07258 D14 -1.05248 0.00002 0.00000 0.05236 0.05241 -1.00007 D15 1.06108 0.00000 0.00000 0.04182 0.04186 1.10293 D16 3.09059 0.00001 0.00000 0.03976 0.03975 3.13034 D17 3.10811 0.00002 0.00000 -0.01764 -0.01764 3.09047 D18 -1.07406 0.00002 0.00000 -0.01559 -0.01560 -1.08965 D19 1.01469 0.00002 0.00000 -0.01775 -0.01776 0.99693 D20 0.98557 0.00003 0.00000 -0.00501 -0.00501 0.98055 D21 3.08658 0.00002 0.00000 -0.00297 -0.00297 3.08361 D22 -1.10786 0.00003 0.00000 -0.00513 -0.00513 -1.11299 D23 -1.03646 -0.00004 0.00000 -0.00113 -0.00113 -1.03758 D24 1.06456 -0.00004 0.00000 0.00092 0.00092 1.06548 D25 -3.12988 -0.00004 0.00000 -0.00125 -0.00124 -3.13113 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.386630 0.001800 NO RMS Displacement 0.094035 0.001200 NO Predicted change in Energy=-7.068297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025225 0.010589 -0.023103 2 6 0 0.019196 0.023001 1.489705 3 6 0 1.134119 0.038616 2.227109 4 6 0 1.186404 0.004362 3.731396 5 6 0 1.932758 -1.221544 4.285816 6 1 0 1.998849 -1.191793 5.380618 7 1 0 1.423888 -2.149209 4.000481 8 1 0 2.956172 -1.269778 3.893543 9 1 0 1.696828 0.909799 4.091417 10 1 0 0.169281 0.039145 4.144527 11 1 0 2.101393 0.019118 1.717365 12 1 0 -0.940940 -0.005068 2.005957 13 1 0 -1.013171 -0.285380 -0.389154 14 1 0 0.186030 1.004039 -0.440286 15 1 0 0.707647 -0.683696 -0.451557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513511 0.000000 3 C 2.531466 1.336810 0.000000 4 C 3.945168 2.527430 1.505585 0.000000 5 C 4.890668 3.609550 2.542460 1.538594 0.000000 6 H 5.894303 4.531441 3.493749 2.193351 1.097198 7 H 4.791021 3.604948 2.831146 2.183271 1.095868 8 H 5.086077 4.009431 2.794418 2.186733 1.097078 9 H 4.550090 3.220212 2.133364 1.099984 2.153155 10 H 4.172265 2.659111 2.146486 1.098374 2.172360 11 H 2.748055 2.094609 1.093544 2.212181 2.857381 12 H 2.226178 1.090489 2.087268 2.739128 3.864674 13 H 1.094362 2.165869 3.400097 4.679852 5.604484 14 H 1.098004 2.171436 2.990972 4.404888 5.508205 15 H 1.096679 2.177586 2.806932 4.266114 4.922691 6 7 8 9 10 6 H 0.000000 7 H 1.775388 0.000000 8 H 1.770294 1.769951 0.000000 9 H 2.483938 3.072506 2.525006 0.000000 10 H 2.527933 2.526594 3.089179 1.759050 0.000000 11 H 3.859566 3.220757 2.669766 2.567705 3.102350 12 H 4.630228 3.764024 4.511092 3.484816 2.409985 13 H 6.571462 5.355558 5.921673 5.371039 4.696571 14 H 6.480040 5.585309 5.623700 4.777837 4.685277 15 H 5.994967 4.741452 4.927398 4.914908 4.683623 11 12 13 14 15 11 H 0.000000 12 H 3.056086 0.000000 13 H 3.772353 2.412540 0.000000 14 H 3.048629 2.876190 1.761619 0.000000 15 H 2.672208 3.036075 1.767417 1.766539 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540151 -0.276074 -0.058238 2 6 0 1.173193 0.349290 -0.234483 3 6 0 0.066044 -0.024435 0.414835 4 6 0 -1.305587 0.561918 0.210869 5 6 0 -2.342186 -0.469131 -0.268374 6 1 0 -3.341132 -0.024272 -0.358104 7 1 0 -2.062176 -0.877410 -1.246039 8 1 0 -2.415592 -1.308918 0.433730 9 1 0 -1.657279 0.986565 1.162684 10 1 0 -1.255985 1.397880 -0.499857 11 1 0 0.125913 -0.860398 1.117274 12 1 0 1.095342 1.152517 -0.967922 13 1 0 3.209469 -0.006477 -0.881013 14 1 0 3.021046 0.061985 0.869161 15 1 0 2.490704 -1.370882 -0.017568 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0470947 2.0681042 2.0095393 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9127820056 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.71D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.015076 -0.001044 0.000355 Ang= 1.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.537576768 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0105 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 0.000002880 0.001080668 0.001259788 2 6 0.001509072 -0.002507679 -0.000574633 3 6 -0.001552504 -0.004744549 -0.000861484 4 6 0.000872678 0.002444607 0.000986260 5 6 -0.000041978 -0.000800617 -0.000806136 6 1 -0.000582436 0.000622332 -0.000777822 7 1 0.000209972 -0.000127027 0.000021405 8 1 -0.000117951 -0.000120643 -0.000015533 9 1 0.000012010 0.000634591 0.000825494 10 1 0.000191187 -0.000080542 -0.000925619 11 1 0.000226065 0.001237076 0.000376522 12 1 -0.000570169 0.001912086 0.000066962 13 1 -0.000246653 -0.000546579 0.000059165 14 1 -0.000490215 0.000352420 -0.000352802 15 1 0.000578041 0.000643857 0.000718434 ------------------------------------------------------------------- Cartesian Forces: Max 0.004744549 RMS 0.001130858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001697000 RMS 0.000642996 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01621 0.00062 0.00239 0.00305 0.01486 Eigenvalues --- 0.03163 0.03423 0.05057 0.05366 0.05448 Eigenvalues --- 0.06710 0.06779 0.09272 0.12263 0.13559 Eigenvalues --- 0.14670 0.15822 0.15975 0.15993 0.15997 Eigenvalues --- 0.16000 0.16463 0.20100 0.21068 0.21697 Eigenvalues --- 0.27025 0.28341 0.29237 0.34250 0.34473 Eigenvalues --- 0.34748 0.34767 0.34804 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34957 0.65938 RFO step: Lambda=-1.70076132D-02 EMin=-1.62099541D-02 I= 1 Eig= -1.62D-02 Dot1= -2.20D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.20D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.36D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07450166 RMS(Int)= 0.00701824 Iteration 2 RMS(Cart)= 0.01172739 RMS(Int)= 0.00191079 Iteration 3 RMS(Cart)= 0.00010924 RMS(Int)= 0.00190924 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00190924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86012 -0.00170 0.00000 -0.04044 -0.04044 2.81968 R2 2.06804 0.00035 0.00000 0.00550 0.00550 2.07354 R3 2.07493 0.00036 0.00000 0.00801 0.00801 2.08294 R4 2.07242 -0.00030 0.00000 -0.00353 -0.00353 2.06889 R5 2.52621 -0.00130 0.00000 -0.01728 -0.01728 2.50893 R6 2.06073 0.00049 0.00000 0.01198 0.01198 2.07271 R7 2.84514 -0.00074 0.00000 -0.01211 -0.01211 2.83303 R8 2.06650 0.00000 0.00000 0.00113 0.00113 2.06763 R9 2.90752 -0.00049 0.00000 -0.00541 -0.00541 2.90211 R10 2.07867 0.00080 0.00000 0.01244 0.01244 2.09111 R11 2.07563 -0.00053 0.00000 -0.00961 -0.00961 2.06602 R12 2.07340 -0.00080 0.00000 -0.01591 -0.01591 2.05749 R13 2.07089 0.00000 0.00000 -0.00171 -0.00171 2.06918 R14 2.07318 -0.00009 0.00000 -0.00297 -0.00297 2.07021 A1 1.94233 -0.00011 0.00000 0.00377 0.00363 1.94596 A2 1.94626 0.00055 0.00000 0.02517 0.02511 1.97137 A3 1.95636 -0.00102 0.00000 -0.03580 -0.03574 1.92062 A4 1.86638 -0.00006 0.00000 0.00307 0.00284 1.86922 A5 1.87694 0.00057 0.00000 0.01671 0.01669 1.89363 A6 1.87107 0.00012 0.00000 -0.01198 -0.01185 1.85922 A7 2.18454 -0.00018 0.00000 0.00464 -0.00026 2.18429 A8 2.03436 -0.00008 0.00000 -0.00019 -0.00512 2.02924 A9 2.06403 0.00028 0.00000 -0.00063 -0.00556 2.05847 A10 2.18932 -0.00030 0.00000 -0.01547 -0.02162 2.16770 A11 2.07188 0.00060 0.00000 0.03438 0.02793 2.09981 A12 2.02041 -0.00025 0.00000 -0.00815 -0.01413 2.00628 A13 1.97687 -0.00165 0.00000 -0.04983 -0.05124 1.92563 A14 1.90118 0.00111 0.00000 0.06753 0.06843 1.96961 A15 1.92083 -0.00027 0.00000 -0.05423 -0.05596 1.86487 A16 1.88895 0.00046 0.00000 0.03797 0.03829 1.92724 A17 1.91654 0.00072 0.00000 -0.00158 -0.00493 1.91161 A18 1.85514 -0.00027 0.00000 0.00617 0.00702 1.86216 A19 1.94676 -0.00128 0.00000 -0.05711 -0.05705 1.88971 A20 1.93414 0.00051 0.00000 0.01428 0.01413 1.94827 A21 1.93767 0.00027 0.00000 0.01629 0.01623 1.95391 A22 1.88676 0.00031 0.00000 0.01170 0.01166 1.89842 A23 1.87736 0.00048 0.00000 0.02005 0.02019 1.89755 A24 1.87848 -0.00025 0.00000 -0.00341 -0.00365 1.87484 D1 2.85894 -0.00023 0.00000 -0.03929 -0.03949 2.81945 D2 -0.25828 -0.00114 0.00000 -0.22803 -0.22799 -0.48627 D3 -1.34180 -0.00001 0.00000 -0.01606 -0.01604 -1.35784 D4 1.82417 -0.00092 0.00000 -0.20480 -0.20454 1.61963 D5 0.75618 -0.00018 0.00000 -0.03862 -0.03880 0.71738 D6 -2.36104 -0.00109 0.00000 -0.22736 -0.22730 -2.58834 D7 -3.10354 -0.00123 0.00000 -0.22980 -0.23092 2.94873 D8 -0.02493 -0.00020 0.00000 -0.01490 -0.01347 -0.03840 D9 0.01330 -0.00032 0.00000 -0.03812 -0.03954 -0.02624 D10 3.09191 0.00071 0.00000 0.17678 0.17790 -3.01337 D11 2.08019 0.00019 0.00000 0.02014 0.02026 2.10045 D12 -2.09999 0.00048 0.00000 0.08320 0.08238 -2.01761 D13 -0.07258 0.00064 0.00000 0.09902 0.09626 0.02368 D14 -1.00007 -0.00084 0.00000 -0.19052 -0.18809 -1.18816 D15 1.10293 -0.00055 0.00000 -0.12746 -0.12597 0.97696 D16 3.13034 -0.00039 0.00000 -0.11164 -0.11209 3.01825 D17 3.09047 0.00060 0.00000 0.07960 0.07924 -3.11348 D18 -1.08965 0.00047 0.00000 0.06571 0.06534 -1.02432 D19 0.99693 0.00067 0.00000 0.08148 0.08127 1.07819 D20 0.98055 -0.00007 0.00000 -0.00028 -0.00020 0.98035 D21 3.08361 -0.00019 0.00000 -0.01417 -0.01409 3.06952 D22 -1.11299 0.00000 0.00000 0.00161 0.00183 -1.11116 D23 -1.03758 -0.00039 0.00000 -0.02794 -0.02781 -1.06539 D24 1.06548 -0.00051 0.00000 -0.04184 -0.04170 1.02377 D25 -3.13113 -0.00032 0.00000 -0.02606 -0.02577 3.12628 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.244465 0.001800 NO RMS Displacement 0.083089 0.001200 NO Predicted change in Energy=-5.067332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041478 0.035231 0.008265 2 6 0 0.041577 -0.093821 1.492462 3 6 0 1.166038 -0.089646 2.198347 4 6 0 1.222566 0.017851 3.692595 5 6 0 1.916512 -1.214869 4.290347 6 1 0 1.913637 -1.116002 5.374624 7 1 0 1.398306 -2.140657 4.019572 8 1 0 2.953189 -1.307242 3.948439 9 1 0 1.717585 0.945186 4.038280 10 1 0 0.189084 0.062889 4.046389 11 1 0 2.134527 -0.022031 1.693760 12 1 0 -0.908151 -0.038864 2.038382 13 1 0 -1.009624 -0.314039 -0.372142 14 1 0 0.088806 1.072548 -0.340939 15 1 0 0.750653 -0.554330 -0.464550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492110 0.000000 3 C 2.504027 1.327669 0.000000 4 C 3.895176 2.499558 1.499176 0.000000 5 C 4.871622 3.549689 2.491145 1.535730 0.000000 6 H 5.826287 4.429519 3.420679 2.142994 1.088778 7 H 4.785191 3.523710 2.752718 2.190196 1.094962 8 H 5.127888 3.997711 2.781954 2.194626 1.095506 9 H 4.490361 3.220206 2.181842 1.106567 2.183791 10 H 4.044796 2.562979 2.095941 1.093290 2.162450 11 H 2.753029 2.103833 1.094144 2.197409 2.865774 12 H 2.208617 1.096829 2.080968 2.698072 3.799086 13 H 1.097272 2.151806 3.375096 4.649184 5.577865 14 H 1.102245 2.173478 2.993175 4.320554 5.479196 15 H 1.094809 2.131842 2.734867 4.222789 4.940100 6 7 8 9 10 6 H 0.000000 7 H 1.775289 0.000000 8 H 1.775175 1.765589 0.000000 9 H 2.464294 3.102373 2.570645 0.000000 10 H 2.475495 2.513674 3.086605 1.764888 0.000000 11 H 3.846339 3.231099 2.721314 2.570238 3.053985 12 H 4.500358 3.696267 4.490773 3.444189 2.290496 13 H 6.497224 5.331212 5.946240 5.336211 4.593735 14 H 6.386503 5.572569 5.680391 4.674046 4.503123 15 H 5.980297 4.800337 4.989240 4.843448 4.587471 11 12 13 14 15 11 H 0.000000 12 H 3.062179 0.000000 13 H 3.773448 2.428301 0.000000 14 H 3.085948 2.808973 1.769222 0.000000 15 H 2.618540 3.046638 1.779004 1.760696 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527744 -0.218363 -0.041912 2 6 0 1.145181 0.291183 -0.277021 3 6 0 0.056797 -0.132242 0.354514 4 6 0 -1.278024 0.546214 0.280497 5 6 0 -2.333776 -0.413832 -0.287101 6 1 0 -3.280378 0.120052 -0.353055 7 1 0 -2.059937 -0.770224 -1.285569 8 1 0 -2.470581 -1.294827 0.349506 9 1 0 -1.608888 0.951171 1.255705 10 1 0 -1.162302 1.400814 -0.391478 11 1 0 0.123961 -0.939807 1.089686 12 1 0 1.057251 1.180776 -0.912571 13 1 0 3.195064 0.029633 -0.876891 14 1 0 2.987005 0.191093 0.872620 15 1 0 2.511263 -1.306439 0.078191 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8575615 2.0979823 2.0522079 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.1212728724 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.44D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 -0.024393 -0.000265 0.001388 Ang= -2.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.534675039 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0100 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 0.000144647 -0.005572409 -0.009848872 2 6 -0.009944594 0.010823072 0.003809852 3 6 0.010342268 0.016605148 0.003007556 4 6 -0.003020444 -0.011223531 -0.003226014 5 6 -0.000003767 0.004326962 0.004765823 6 1 0.003239302 -0.004336422 0.006014407 7 1 -0.001327385 0.000921285 -0.000134895 8 1 0.000778874 0.001103704 0.000259081 9 1 0.000033794 -0.004372705 -0.004809378 10 1 -0.001664146 0.000858791 0.005310747 11 1 -0.001205441 -0.004799023 -0.002565443 12 1 0.002612327 -0.002416007 -0.001174906 13 1 0.001961634 -0.000512443 -0.001170247 14 1 -0.001763590 -0.001064107 0.003206134 15 1 -0.000183480 -0.000342316 -0.003443844 ------------------------------------------------------------------- Cartesian Forces: Max 0.016605148 RMS 0.005073610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011362300 RMS 0.003903947 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 ITU= 0 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 -0.77831. Iteration 1 RMS(Cart)= 0.06655725 RMS(Int)= 0.00276147 Iteration 2 RMS(Cart)= 0.00493735 RMS(Int)= 0.00032960 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00032953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81968 0.01054 0.03148 0.00000 0.03148 2.85116 R2 2.07354 -0.00116 -0.00428 0.00000 -0.00428 2.06926 R3 2.08294 -0.00223 -0.00624 0.00000 -0.00624 2.07670 R4 2.06889 0.00154 0.00275 0.00000 0.00275 2.07164 R5 2.50893 0.01066 0.01345 0.00000 0.01345 2.52238 R6 2.07271 -0.00297 -0.00932 0.00000 -0.00932 2.06338 R7 2.83303 0.00717 0.00943 0.00000 0.00943 2.84246 R8 2.06763 -0.00018 -0.00088 0.00000 -0.00088 2.06675 R9 2.90211 0.00384 0.00421 0.00000 0.00421 2.90632 R10 2.09111 -0.00515 -0.00968 0.00000 -0.00968 2.08143 R11 2.06602 0.00332 0.00748 0.00000 0.00748 2.07350 R12 2.05749 0.00559 0.01238 0.00000 0.01238 2.06988 R13 2.06918 -0.00012 0.00133 0.00000 0.00133 2.07051 R14 2.07021 0.00056 0.00231 0.00000 0.00231 2.07252 A1 1.94596 0.00184 -0.00283 0.00000 -0.00280 1.94316 A2 1.97137 -0.00484 -0.01954 0.00000 -0.01954 1.95184 A3 1.92062 0.00500 0.02782 0.00000 0.02781 1.94843 A4 1.86922 0.00031 -0.00221 0.00000 -0.00217 1.86705 A5 1.89363 -0.00294 -0.01299 0.00000 -0.01298 1.88065 A6 1.85922 0.00043 0.00922 0.00000 0.00920 1.86842 A7 2.18429 0.00122 0.00020 0.00000 0.00105 2.18533 A8 2.02924 0.00011 0.00399 0.00000 0.00483 2.03408 A9 2.05847 -0.00083 0.00433 0.00000 0.00518 2.06365 A10 2.16770 0.00402 0.01683 0.00000 0.01790 2.18560 A11 2.09981 -0.00502 -0.02174 0.00000 -0.02067 2.07914 A12 2.00628 0.00156 0.01100 0.00000 0.01207 2.01835 A13 1.92563 0.01136 0.03988 0.00000 0.04015 1.96578 A14 1.96961 -0.00717 -0.05326 0.00000 -0.05343 1.91618 A15 1.86487 0.00111 0.04355 0.00000 0.04386 1.90873 A16 1.92724 -0.00336 -0.02980 0.00000 -0.02986 1.89738 A17 1.91161 -0.00396 0.00384 0.00000 0.00441 1.91602 A18 1.86216 0.00175 -0.00546 0.00000 -0.00562 1.85654 A19 1.88971 0.00898 0.04440 0.00000 0.04439 1.93411 A20 1.94827 -0.00322 -0.01100 0.00000 -0.01097 1.93730 A21 1.95391 -0.00206 -0.01263 0.00000 -0.01262 1.94128 A22 1.89842 -0.00245 -0.00908 0.00000 -0.00907 1.88935 A23 1.89755 -0.00328 -0.01571 0.00000 -0.01574 1.88181 A24 1.87484 0.00182 0.00284 0.00000 0.00288 1.87772 D1 2.81945 -0.00179 0.03074 0.00000 0.03075 2.85020 D2 -0.48627 0.00182 0.17745 0.00000 0.17746 -0.30881 D3 -1.35784 -0.00348 0.01248 0.00000 0.01246 -1.34538 D4 1.61963 0.00012 0.15920 0.00000 0.15917 1.77880 D5 0.71738 -0.00265 0.03020 0.00000 0.03021 0.74759 D6 -2.58834 0.00095 0.17691 0.00000 0.17692 -2.41142 D7 2.94873 0.00543 0.17972 0.00000 0.17997 3.12870 D8 -0.03840 0.00073 0.01049 0.00000 0.01023 -0.02817 D9 -0.02624 0.00168 0.03078 0.00000 0.03103 0.00479 D10 -3.01337 -0.00301 -0.13846 0.00000 -0.13871 3.13111 D11 2.10045 -0.00065 -0.01577 0.00000 -0.01581 2.08464 D12 -2.01761 -0.00168 -0.06411 0.00000 -0.06400 -2.08162 D13 0.02368 -0.00282 -0.07492 0.00000 -0.07448 -0.05080 D14 -1.18816 0.00328 0.14640 0.00000 0.14602 -1.04215 D15 0.97696 0.00225 0.09805 0.00000 0.09782 1.07478 D16 3.01825 0.00110 0.08724 0.00000 0.08734 3.10559 D17 -3.11348 -0.00319 -0.06167 0.00000 -0.06162 3.10809 D18 -1.02432 -0.00238 -0.05085 0.00000 -0.05080 -1.07512 D19 1.07819 -0.00374 -0.06325 0.00000 -0.06322 1.01497 D20 0.98035 0.00028 0.00015 0.00000 0.00014 0.98049 D21 3.06952 0.00109 0.01097 0.00000 0.01096 3.08047 D22 -1.11116 -0.00027 -0.00143 0.00000 -0.00147 -1.11263 D23 -1.06539 0.00251 0.02164 0.00000 0.02163 -1.04376 D24 1.02377 0.00332 0.03246 0.00000 0.03244 1.05622 D25 3.12628 0.00196 0.02006 0.00000 0.02002 -3.13688 Item Value Threshold Converged? Maximum Force 0.011362 0.000450 NO RMS Force 0.003904 0.000300 NO Maximum Displacement 0.191004 0.001800 NO RMS Displacement 0.065104 0.001200 NO Predicted change in Energy=-3.362084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029155 0.016257 -0.017674 2 6 0 0.024216 -0.002817 1.490028 3 6 0 1.141096 0.010548 2.220814 4 6 0 1.194438 0.007383 3.724028 5 6 0 1.929555 -1.220375 4.287528 6 1 0 1.980634 -1.175630 5.380753 7 1 0 1.418497 -2.147624 4.005542 8 1 0 2.956020 -1.278457 3.905675 9 1 0 1.701635 0.917570 4.081082 10 1 0 0.173513 0.044974 4.124341 11 1 0 2.109650 0.010498 1.712843 12 1 0 -0.934706 -0.012660 2.012144 13 1 0 -1.013324 -0.292329 -0.385405 14 1 0 0.163608 1.020268 -0.420766 15 1 0 0.717551 -0.655405 -0.457101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508767 0.000000 3 C 2.525935 1.334784 0.000000 4 C 3.936698 2.521960 1.504164 0.000000 5 C 4.888821 3.597050 2.531432 1.537959 0.000000 6 H 5.882420 4.510078 3.478083 2.182284 1.095332 7 H 4.792112 3.587761 2.814234 2.184836 1.095667 8 H 5.097080 4.007254 2.791817 2.188505 1.096730 9 H 4.539582 3.220933 2.144176 1.101443 2.159948 10 H 4.147070 2.638974 2.135607 1.097247 2.170580 11 H 2.751220 2.097345 1.093677 2.209635 2.859455 12 H 2.222841 1.091895 2.086393 2.732069 3.852263 13 H 1.095007 2.162765 3.394943 4.674557 5.599831 14 H 1.098944 2.171926 2.992150 4.389517 5.505187 15 H 1.096264 2.167463 2.791794 4.260112 4.929468 6 7 8 9 10 6 H 0.000000 7 H 1.775380 0.000000 8 H 1.771385 1.769011 0.000000 9 H 2.479611 3.079170 2.535110 0.000000 10 H 2.516770 2.524200 3.088953 1.760242 0.000000 11 H 3.857085 3.223608 2.680720 2.568620 3.092755 12 H 4.604262 3.750902 4.508375 3.477949 2.385969 13 H 6.556873 5.351288 5.928027 5.365106 4.675485 14 H 6.463836 5.585918 5.639131 4.758436 4.648580 15 H 5.995544 4.757439 4.942950 4.902834 4.666489 11 12 13 14 15 11 H 0.000000 12 H 3.059120 0.000000 13 H 3.774562 2.415085 0.000000 14 H 3.059249 2.862217 1.763329 0.000000 15 H 2.662710 3.039777 1.769998 1.765235 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538979 -0.263050 -0.055224 2 6 0 1.167192 0.336403 -0.242927 3 6 0 0.064060 -0.048946 0.402251 4 6 0 -1.300611 0.558866 0.226905 5 6 0 -2.341107 -0.457119 -0.273556 6 1 0 -3.329399 0.007491 -0.358215 7 1 0 -2.062476 -0.852561 -1.256652 8 1 0 -2.427848 -1.307720 0.413298 9 1 0 -1.648035 0.977886 1.184452 10 1 0 -1.236592 1.400647 -0.473994 11 1 0 0.124738 -0.879459 1.111262 12 1 0 1.088047 1.160494 -0.954856 13 1 0 3.206573 0.003312 -0.881305 14 1 0 3.016221 0.090034 0.869573 15 1 0 2.497692 -1.357054 0.001750 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2462979 2.0727853 2.0172526 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1524817863 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.64D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005944 -0.000035 0.000249 Ang= -0.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.018441 0.000232 -0.001136 Ang= 2.12 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -196.537822675 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0104 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 0.000134580 -0.000501699 -0.000964623 2 6 -0.000960945 0.000515485 0.000277496 3 6 0.000975606 -0.000044255 0.000265042 4 6 0.000016973 -0.000521412 -0.000212400 5 6 -0.000131620 0.000366031 0.000450650 6 1 0.000329719 -0.000500740 0.000588953 7 1 -0.000136039 0.000102748 -0.000004209 8 1 0.000071581 0.000162190 0.000045968 9 1 -0.000011290 -0.000454034 -0.000490886 10 1 -0.000187722 0.000027551 0.000418162 11 1 -0.000203412 -0.000067782 -0.000236975 12 1 0.000259833 0.001017548 -0.000221678 13 1 0.000271105 -0.000599871 -0.000163306 14 1 -0.000811474 0.000093573 0.000432247 15 1 0.000383104 0.000404666 -0.000184439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017548 RMS 0.000434664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069332 RMS 0.000411560 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 ITU= 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00238 0.00281 0.01487 0.02029 Eigenvalues --- 0.03307 0.04126 0.05035 0.05434 0.05458 Eigenvalues --- 0.06758 0.06805 0.09207 0.12659 0.13928 Eigenvalues --- 0.15696 0.15963 0.15996 0.15998 0.16000 Eigenvalues --- 0.16415 0.16769 0.20111 0.21519 0.22646 Eigenvalues --- 0.28124 0.28393 0.30281 0.34435 0.34681 Eigenvalues --- 0.34760 0.34804 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34951 0.35449 0.67138 RFO step: Lambda=-1.24215258D-03 EMin= 5.32765050D-04 Quartic linear search produced a step of -0.00081. Iteration 1 RMS(Cart)= 0.07255667 RMS(Int)= 0.03980609 Iteration 2 RMS(Cart)= 0.05029741 RMS(Int)= 0.00244785 Iteration 3 RMS(Cart)= 0.00254572 RMS(Int)= 0.00001422 Iteration 4 RMS(Cart)= 0.00000525 RMS(Int)= 0.00001358 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85116 0.00087 0.00001 -0.01031 -0.01030 2.84085 R2 2.06926 -0.00002 0.00000 0.00230 0.00230 2.07156 R3 2.07670 -0.00022 0.00000 0.00371 0.00370 2.08041 R4 2.07164 0.00008 0.00000 -0.00288 -0.00287 2.06877 R5 2.52238 0.00106 0.00000 -0.00146 -0.00146 2.52092 R6 2.06338 -0.00034 0.00000 0.00176 0.00176 2.06514 R7 2.84246 0.00079 0.00000 -0.00234 -0.00234 2.84012 R8 2.06675 -0.00007 0.00000 -0.00026 -0.00026 2.06649 R9 2.90632 0.00036 0.00000 -0.00150 -0.00150 2.90482 R10 2.08143 -0.00054 0.00000 0.00264 0.00264 2.08406 R11 2.07350 0.00033 0.00000 -0.00150 -0.00150 2.07199 R12 2.06988 0.00058 0.00000 -0.00210 -0.00210 2.06778 R13 2.07051 -0.00003 0.00000 0.00007 0.00007 2.07058 R14 2.07252 0.00005 0.00000 -0.00022 -0.00022 2.07230 A1 1.94316 0.00024 0.00000 0.00003 0.00003 1.94319 A2 1.95184 -0.00060 0.00000 0.00050 0.00049 1.95233 A3 1.94843 0.00032 0.00001 -0.00532 -0.00531 1.94311 A4 1.86705 0.00003 0.00000 -0.00767 -0.00767 1.85938 A5 1.88065 -0.00019 0.00000 0.01032 0.01032 1.89097 A6 1.86842 0.00019 0.00000 0.00249 0.00249 1.87091 A7 2.18533 -0.00002 0.00000 0.00047 0.00046 2.18580 A8 2.03408 -0.00007 0.00000 -0.00321 -0.00321 2.03086 A9 2.06365 0.00009 0.00000 0.00282 0.00282 2.06647 A10 2.18560 0.00036 0.00000 -0.00070 -0.00076 2.18485 A11 2.07914 -0.00050 -0.00001 0.00222 0.00216 2.08130 A12 2.01835 0.00014 0.00000 -0.00177 -0.00182 2.01653 A13 1.96578 0.00107 0.00001 -0.00721 -0.00720 1.95858 A14 1.91618 -0.00061 -0.00001 0.00693 0.00693 1.92311 A15 1.90873 -0.00001 0.00001 -0.00248 -0.00248 1.90625 A16 1.89738 -0.00027 -0.00001 0.00197 0.00197 1.89935 A17 1.91602 -0.00043 0.00000 0.00249 0.00247 1.91850 A18 1.85654 0.00020 0.00000 -0.00131 -0.00131 1.85524 A19 1.93411 0.00095 0.00001 -0.00592 -0.00591 1.92819 A20 1.93730 -0.00033 0.00000 0.00320 0.00320 1.94049 A21 1.94128 -0.00027 0.00000 0.00100 0.00100 1.94228 A22 1.88935 -0.00027 0.00000 0.00129 0.00129 1.89064 A23 1.88181 -0.00032 0.00000 0.00189 0.00189 1.88370 A24 1.87772 0.00022 0.00000 -0.00134 -0.00135 1.87637 D1 2.85020 -0.00059 0.00001 -0.32314 -0.32313 2.52707 D2 -0.30881 -0.00051 0.00004 -0.31747 -0.31744 -0.62625 D3 -1.34538 -0.00078 0.00000 -0.33253 -0.33252 -1.67790 D4 1.77880 -0.00070 0.00004 -0.32686 -0.32683 1.45197 D5 0.74759 -0.00073 0.00001 -0.33268 -0.33266 0.41493 D6 -2.41142 -0.00065 0.00004 -0.32701 -0.32697 -2.73839 D7 3.12870 0.00013 0.00004 -0.00351 -0.00345 3.12525 D8 -0.02817 0.00004 0.00000 -0.02399 -0.02399 -0.05216 D9 0.00479 0.00005 0.00001 -0.00920 -0.00919 -0.00440 D10 3.13111 -0.00004 -0.00003 -0.02968 -0.02973 3.10137 D11 2.08464 0.00002 0.00000 0.03879 0.03881 2.12345 D12 -2.08162 -0.00004 -0.00001 0.04134 0.04133 -2.04029 D13 -0.05080 -0.00015 -0.00002 0.04229 0.04227 -0.00853 D14 -1.04215 0.00011 0.00003 0.05861 0.05864 -0.98350 D15 1.07478 0.00006 0.00002 0.06115 0.06116 1.13594 D16 3.10559 -0.00005 0.00002 0.06210 0.06210 -3.11549 D17 3.10809 -0.00022 -0.00001 -0.01251 -0.01252 3.09557 D18 -1.07512 -0.00014 -0.00001 -0.01271 -0.01272 -1.08783 D19 1.01497 -0.00027 -0.00001 -0.01161 -0.01162 1.00335 D20 0.98049 0.00004 0.00000 -0.01793 -0.01793 0.96256 D21 3.08047 0.00012 0.00000 -0.01813 -0.01813 3.06234 D22 -1.11263 -0.00001 0.00000 -0.01703 -0.01703 -1.12965 D23 -1.04376 0.00019 0.00001 -0.01885 -0.01885 -1.06261 D24 1.05622 0.00027 0.00001 -0.01905 -0.01905 1.03717 D25 -3.13688 0.00014 0.00000 -0.01795 -0.01795 3.12836 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.503161 0.001800 NO RMS Displacement 0.120110 0.001200 NO Predicted change in Energy=-1.031537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027435 0.027690 -0.013147 2 6 0 0.032996 0.034064 1.488938 3 6 0 1.151305 -0.016809 2.214461 4 6 0 1.211381 0.009678 3.715951 5 6 0 1.909103 -1.233099 4.291769 6 1 0 1.978704 -1.162596 5.381497 7 1 0 1.360385 -2.147489 4.040045 8 1 0 2.925846 -1.338608 3.894705 9 1 0 1.747588 0.910061 4.059533 10 1 0 0.193617 0.086025 4.116620 11 1 0 2.114099 -0.117482 1.705817 12 1 0 -0.924066 0.096235 2.012799 13 1 0 -0.905175 -0.520543 -0.374696 14 1 0 -0.102654 1.046007 -0.424688 15 1 0 0.867532 -0.430933 -0.445771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503314 0.000000 3 C 2.520644 1.334011 0.000000 4 C 3.929524 2.519677 1.502925 0.000000 5 C 4.885905 3.602962 2.523654 1.537166 0.000000 6 H 5.877377 4.513290 3.468074 2.176478 1.094222 7 H 4.804770 3.609609 2.813587 2.186461 1.095703 8 H 5.085268 4.005062 2.778375 2.188428 1.096612 9 H 4.529459 3.211720 2.149169 1.102839 2.161748 10 H 4.136090 2.633098 2.132123 1.096452 2.171096 11 H 2.749924 2.097853 1.093537 2.207194 2.823786 12 H 2.216552 1.092823 2.088208 2.732828 3.871392 13 H 1.096223 2.158908 3.344636 4.636198 5.495797 14 H 1.100905 2.168962 3.109195 4.466044 5.611279 15 H 1.094743 2.157723 2.707186 4.199083 4.916566 6 7 8 9 10 6 H 0.000000 7 H 1.775338 0.000000 8 H 1.771612 1.768073 0.000000 9 H 2.469192 3.082031 2.544007 0.000000 10 H 2.519028 2.521070 3.089320 1.759863 0.000000 11 H 3.823770 3.183964 2.634637 2.594253 3.088953 12 H 4.621564 3.789821 4.519089 3.462537 2.382306 13 H 6.470142 5.222035 5.794285 5.361544 4.663387 14 H 6.551470 5.680910 5.789245 4.852845 4.651109 15 H 5.977214 4.828251 4.888790 4.782313 4.640777 11 12 13 14 15 11 H 0.000000 12 H 3.061104 0.000000 13 H 3.688767 2.465949 0.000000 14 H 3.287362 2.741920 1.760857 0.000000 15 H 2.506294 3.087441 1.776392 1.767216 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535118 -0.264320 -0.056027 2 6 0 1.171583 0.344575 -0.229163 3 6 0 0.062141 -0.063903 0.388792 4 6 0 -1.296671 0.558340 0.229960 5 6 0 -2.342446 -0.449793 -0.272934 6 1 0 -3.328808 0.020018 -0.333675 7 1 0 -2.080135 -0.829922 -1.266545 8 1 0 -2.420099 -1.311992 0.400223 9 1 0 -1.638716 0.976044 1.191616 10 1 0 -1.227691 1.403297 -0.465378 11 1 0 0.106825 -0.937524 1.045004 12 1 0 1.103257 1.195567 -0.911371 13 1 0 3.102028 -0.246299 -0.994107 14 1 0 3.137651 0.283568 0.684759 15 1 0 2.467340 -1.302148 0.285708 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3907737 2.0779622 2.0178298 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.3292252433 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.45D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008813 -0.001223 0.001085 Ang= 1.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.539219800 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0103 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 -0.000266132 0.000320363 -0.001263920 2 6 -0.001741238 0.000553951 -0.000157146 3 6 0.001525946 -0.000825094 0.000605471 4 6 0.000422847 -0.000772964 -0.000386377 5 6 -0.000331295 0.000681705 0.001022778 6 1 0.000663010 -0.001106622 0.001373714 7 1 -0.000305034 0.000276253 -0.000049014 8 1 0.000203252 0.000378742 0.000148258 9 1 -0.000108284 -0.001205829 -0.001169186 10 1 -0.000513464 0.000138590 0.000997860 11 1 -0.000388856 0.001185015 -0.000638186 12 1 0.000626083 0.001876765 -0.000446738 13 1 0.000552722 -0.000991951 -0.000431478 14 1 -0.000864892 -0.000542003 0.001132084 15 1 0.000525337 0.000033078 -0.000738121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876765 RMS 0.000813703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598682 RMS 0.000850895 Search for a local minimum. Step number 9 out of a maximum of 73 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 8 9 DE= -1.40D-03 DEPred=-1.03D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 1.0381D+00 2.4386D+00 Trust test= 1.35D+00 RLast= 8.13D-01 DXMaxT set to 1.04D+00 ITU= 1 0 0 0 1 1 1 1 0 Eigenvalues --- -0.13667 0.00003 0.00239 0.00354 0.01518 Eigenvalues --- 0.02750 0.03893 0.04994 0.05377 0.05462 Eigenvalues --- 0.06400 0.06805 0.07656 0.09167 0.12765 Eigenvalues --- 0.14108 0.15788 0.15967 0.15995 0.15999 Eigenvalues --- 0.16005 0.16448 0.19355 0.20448 0.21554 Eigenvalues --- 0.26418 0.28088 0.29013 0.33101 0.34435 Eigenvalues --- 0.34677 0.34771 0.34802 0.34813 0.34813 Eigenvalues --- 0.34813 0.34832 0.34971 0.65045 Eigenvalue 2 is 2.66D-05 Eigenvector: D5 D3 D6 D4 D1 1 -0.40610 -0.40512 -0.39590 -0.39492 -0.39355 D2 D16 D15 D14 D13 1 -0.38334 0.10338 0.10146 0.09663 0.06836 Use linear search instead of GDIIS. RFO step: Lambda=-1.36899820D-01 EMin=-1.36665207D-01 I= 1 Eig= -1.37D-01 Dot1= 3.40D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.40D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.19D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16720035 RMS(Int)= 0.00869178 Iteration 2 RMS(Cart)= 0.01145935 RMS(Int)= 0.00230403 Iteration 3 RMS(Cart)= 0.00008198 RMS(Int)= 0.00230308 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00230308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84085 0.00130 0.00000 0.04009 0.04009 2.88094 R2 2.07156 0.00020 0.00000 0.02166 0.02166 2.09322 R3 2.08041 -0.00087 0.00000 -0.06439 -0.06439 2.01602 R4 2.06877 0.00070 0.00000 0.05976 0.05976 2.12853 R5 2.52092 0.00207 0.00000 0.05346 0.05346 2.57437 R6 2.06514 -0.00065 0.00000 -0.03052 -0.03052 2.03462 R7 2.84012 0.00190 0.00000 0.11586 0.11586 2.95598 R8 2.06649 -0.00016 0.00000 -0.00755 -0.00755 2.05893 R9 2.90482 0.00085 0.00000 0.04352 0.04352 2.94834 R10 2.08406 -0.00140 0.00000 -0.08231 -0.08231 2.00175 R11 2.07199 0.00085 0.00000 0.05138 0.05138 2.12337 R12 2.06778 0.00134 0.00000 0.07221 0.07221 2.13999 R13 2.07058 -0.00007 0.00000 -0.00303 -0.00303 2.06755 R14 2.07230 0.00010 0.00000 0.00612 0.00612 2.07841 A1 1.94319 0.00052 0.00000 0.03162 0.03165 1.97484 A2 1.95233 -0.00136 0.00000 -0.11654 -0.11495 1.83738 A3 1.94311 0.00084 0.00000 0.07786 0.07869 2.02180 A4 1.85938 0.00030 0.00000 0.04750 0.04811 1.90749 A5 1.89097 -0.00073 0.00000 -0.08601 -0.08644 1.80453 A6 1.87091 0.00040 0.00000 0.04431 0.04651 1.91742 A7 2.18580 0.00027 0.00000 0.02897 0.02849 2.21429 A8 2.03086 -0.00027 0.00000 -0.02557 -0.02603 2.00484 A9 2.06647 0.00000 0.00000 -0.00398 -0.00447 2.06200 A10 2.18485 0.00081 0.00000 0.05911 0.05663 2.24148 A11 2.08130 -0.00118 0.00000 -0.10557 -0.10778 1.97352 A12 2.01653 0.00038 0.00000 0.05046 0.04762 2.06415 A13 1.95858 0.00260 0.00000 0.19759 0.19783 2.15641 A14 1.92311 -0.00142 0.00000 -0.12791 -0.12450 1.79861 A15 1.90625 -0.00010 0.00000 0.02628 0.02587 1.93212 A16 1.89935 -0.00059 0.00000 -0.04232 -0.03787 1.86148 A17 1.91850 -0.00109 0.00000 -0.08778 -0.09436 1.82414 A18 1.85524 0.00048 0.00000 0.02342 0.02047 1.87570 A19 1.92819 0.00207 0.00000 0.17735 0.17895 2.10714 A20 1.94049 -0.00081 0.00000 -0.07266 -0.07254 1.86796 A21 1.94228 -0.00054 0.00000 -0.04731 -0.04815 1.89413 A22 1.89064 -0.00057 0.00000 -0.04430 -0.04201 1.84863 A23 1.88370 -0.00071 0.00000 -0.05700 -0.05627 1.82743 A24 1.87637 0.00051 0.00000 0.04006 0.03714 1.91351 D1 2.52707 -0.00065 0.00000 -0.01100 -0.01072 2.51635 D2 -0.62625 -0.00075 0.00000 -0.07024 -0.06970 -0.69595 D3 -1.67790 -0.00083 0.00000 -0.00743 -0.00694 -1.68484 D4 1.45197 -0.00092 0.00000 -0.06667 -0.06593 1.38604 D5 0.41493 -0.00066 0.00000 0.02319 0.02203 0.43696 D6 -2.73839 -0.00076 0.00000 -0.03606 -0.03695 -2.77535 D7 3.12525 0.00027 0.00000 0.02083 0.02401 -3.13393 D8 -0.05216 0.00061 0.00000 0.16275 0.15923 0.10706 D9 -0.00440 0.00037 0.00000 0.08130 0.08482 0.08043 D10 3.10137 0.00071 0.00000 0.22322 0.22004 -2.96177 D11 2.12345 0.00012 0.00000 0.04362 0.05122 2.17467 D12 -2.04029 0.00013 0.00000 0.03408 0.03403 -2.00626 D13 -0.00853 -0.00016 0.00000 0.00460 0.00327 -0.00526 D14 -0.98350 -0.00019 0.00000 -0.09072 -0.08726 -1.07076 D15 1.13594 -0.00017 0.00000 -0.10025 -0.10445 1.03149 D16 -3.11549 -0.00047 0.00000 -0.12974 -0.13521 3.03249 D17 3.09557 -0.00039 0.00000 -0.03959 -0.03753 3.05804 D18 -1.08783 -0.00026 0.00000 -0.02492 -0.02464 -1.11247 D19 1.00335 -0.00052 0.00000 -0.05470 -0.05203 0.95132 D20 0.96256 0.00010 0.00000 0.02141 0.02257 0.98513 D21 3.06234 0.00023 0.00000 0.03608 0.03546 3.09781 D22 -1.12965 -0.00003 0.00000 0.00629 0.00807 -1.12159 D23 -1.06261 0.00047 0.00000 0.06625 0.06419 -0.99842 D24 1.03717 0.00061 0.00000 0.08092 0.07709 1.11426 D25 3.12836 0.00035 0.00000 0.05114 0.04969 -3.10514 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.493725 0.001800 NO RMS Displacement 0.164263 0.001200 NO Predicted change in Energy=-2.784296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070787 0.074469 -0.129412 2 6 0 0.001135 0.043997 1.393115 3 6 0 1.125295 -0.052621 2.156521 4 6 0 1.240743 -0.096372 3.715878 5 6 0 1.963684 -1.238294 4.495352 6 1 0 2.089389 -1.182082 5.619385 7 1 0 1.407724 -2.160420 4.301313 8 1 0 2.987201 -1.334601 4.104447 9 1 0 1.757145 0.800243 3.942789 10 1 0 0.224847 -0.030134 4.191415 11 1 0 2.043676 -0.004218 1.572287 12 1 0 -0.942957 0.175538 1.893725 13 1 0 -0.958359 -0.450369 -0.534039 14 1 0 -0.124497 1.108193 -0.387597 15 1 0 0.788988 -0.411127 -0.671345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524530 0.000000 3 C 2.583071 1.362299 0.000000 4 C 4.066393 2.636581 1.564236 0.000000 5 C 5.220236 3.888411 2.752970 1.560196 0.000000 6 H 6.268489 4.870876 3.767835 2.349959 1.132436 7 H 5.178035 3.910954 3.020383 2.151956 1.094102 8 H 5.409468 4.262446 2.984055 2.175848 1.099849 9 H 4.522268 3.186898 2.077827 1.059282 2.122173 10 H 4.332193 2.808207 2.225332 1.123640 2.139061 11 H 2.715313 2.050951 1.089540 2.290890 3.173902 12 H 2.205443 1.076672 2.097327 2.857047 4.149210 13 H 1.107683 2.208835 3.426213 4.798245 5.869748 14 H 1.066832 2.078277 3.063006 4.489250 5.806005 15 H 1.126369 2.256068 2.870271 4.421637 5.362730 6 7 8 9 10 6 H 0.000000 7 H 1.777393 0.000000 8 H 1.767587 1.793176 0.000000 9 H 2.617436 3.002692 2.469156 0.000000 10 H 2.615836 2.439138 3.056108 1.760477 0.000000 11 H 4.215265 3.535707 3.011976 2.519630 3.188831 12 H 4.991873 4.096203 4.755413 3.446661 2.585623 13 H 6.905708 5.648296 6.153444 5.383306 4.889427 14 H 6.799300 5.917551 5.985681 4.731559 4.731298 15 H 6.469829 5.307559 5.337896 4.867748 4.910178 11 12 13 14 15 11 H 0.000000 12 H 3.009254 0.000000 13 H 3.694303 2.507197 0.000000 14 H 3.127231 2.596950 1.773665 0.000000 15 H 2.602633 3.150142 1.753173 1.795355 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.658475 -0.241195 -0.101194 2 6 0 1.264508 0.372065 -0.171618 3 6 0 0.114884 -0.150459 0.339451 4 6 0 -1.332101 0.440811 0.280545 5 6 0 -2.557274 -0.333656 -0.296832 6 1 0 -3.598676 0.107932 -0.243034 7 1 0 -2.357606 -0.502914 -1.359161 8 1 0 -2.636505 -1.299741 0.222851 9 1 0 -1.550744 0.639991 1.297698 10 1 0 -1.337801 1.423448 -0.264393 11 1 0 0.280687 -1.050928 0.930012 12 1 0 1.221635 1.348295 -0.623679 13 1 0 3.262216 -0.055941 -1.011216 14 1 0 3.128902 0.225467 0.734901 15 1 0 2.696948 -1.361006 0.013915 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4218613 1.8469565 1.8113299 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 163.8797591434 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 4.07D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995867 -0.090676 -0.004627 0.002354 Ang= -10.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.517987932 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0116 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 0.011512658 -0.024142072 0.004482334 2 6 0.023299874 -0.010516885 0.013753689 3 6 -0.015928902 -0.011586493 -0.002037599 4 6 -0.028060128 -0.003099314 0.002378900 5 6 0.007494622 -0.009260011 -0.012254920 6 1 -0.011280923 0.013840055 -0.021974000 7 1 0.005242041 -0.005360153 -0.000054282 8 1 -0.001662669 -0.005982746 -0.000243817 9 1 0.010399620 0.026050585 0.011378137 10 1 0.010573655 0.004816602 -0.013040921 11 1 0.007724945 -0.007623235 0.006272304 12 1 -0.010598621 -0.004033385 0.004663753 13 1 0.001701941 0.006456565 0.007995026 14 1 -0.002608426 0.018596491 -0.016138231 15 1 -0.007809685 0.011843996 0.014819629 ------------------------------------------------------------------- Cartesian Forces: Max 0.028060128 RMS 0.012140612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035801585 RMS 0.012345100 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 ITU= 0 1 0 0 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 -0.93413. Iteration 1 RMS(Cart)= 0.14863594 RMS(Int)= 0.00644116 Iteration 2 RMS(Cart)= 0.00936710 RMS(Int)= 0.00014414 Iteration 3 RMS(Cart)= 0.00003436 RMS(Int)= 0.00014086 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88094 -0.01102 -0.03745 0.00000 -0.03745 2.84349 R2 2.09322 -0.00734 -0.02023 0.00000 -0.02023 2.07299 R3 2.01602 0.02206 0.06015 0.00000 0.06015 2.07617 R4 2.12853 -0.01820 -0.05583 0.00000 -0.05583 2.07270 R5 2.57437 -0.02949 -0.04994 0.00000 -0.04994 2.52444 R6 2.03462 0.01097 0.02851 0.00000 0.02851 2.06313 R7 2.95598 -0.03483 -0.10823 0.00000 -0.10823 2.84775 R8 2.05893 0.00281 0.00706 0.00000 0.00706 2.06599 R9 2.94834 -0.01239 -0.04065 0.00000 -0.04065 2.90769 R10 2.00175 0.02956 0.07689 0.00000 0.07689 2.07864 R11 2.12337 -0.01479 -0.04799 0.00000 -0.04799 2.07538 R12 2.13999 -0.02238 -0.06746 0.00000 -0.06746 2.07254 R13 2.06755 0.00187 0.00283 0.00000 0.00283 2.07038 R14 2.07841 -0.00094 -0.00572 0.00000 -0.00572 2.07270 A1 1.97484 -0.00774 -0.02956 0.00000 -0.02957 1.94527 A2 1.83738 0.01726 0.10737 0.00000 0.10728 1.94466 A3 2.02180 -0.01114 -0.07351 0.00000 -0.07356 1.94824 A4 1.90749 -0.00518 -0.04494 0.00000 -0.04498 1.86251 A5 1.80453 0.01036 0.08074 0.00000 0.08077 1.88530 A6 1.91742 -0.00446 -0.04344 0.00000 -0.04358 1.87384 A7 2.21429 -0.00718 -0.02662 0.00000 -0.02659 2.18770 A8 2.00484 0.00277 0.02431 0.00000 0.02434 2.02918 A9 2.06200 0.00443 0.00417 0.00000 0.00420 2.06620 A10 2.24148 -0.01307 -0.05290 0.00000 -0.05275 2.18873 A11 1.97352 0.01692 0.10068 0.00000 0.10084 2.07436 A12 2.06415 -0.00380 -0.04448 0.00000 -0.04433 2.01982 A13 2.15641 -0.03580 -0.18480 0.00000 -0.18486 1.97155 A14 1.79861 0.01409 0.11630 0.00000 0.11611 1.91472 A15 1.93212 0.00267 -0.02417 0.00000 -0.02417 1.90795 A16 1.86148 0.00796 0.03538 0.00000 0.03512 1.89660 A17 1.82414 0.01928 0.08814 0.00000 0.08858 1.91272 A18 1.87570 -0.00657 -0.01912 0.00000 -0.01894 1.85676 A19 2.10714 -0.02930 -0.16716 0.00000 -0.16726 1.93988 A20 1.86796 0.01274 0.06776 0.00000 0.06777 1.93572 A21 1.89413 0.00999 0.04497 0.00000 0.04504 1.93917 A22 1.84863 0.00630 0.03924 0.00000 0.03909 1.88773 A23 1.82743 0.00835 0.05256 0.00000 0.05251 1.87994 A24 1.91351 -0.00824 -0.03469 0.00000 -0.03452 1.87899 D1 2.51635 -0.00147 0.01001 0.00000 0.00999 2.52635 D2 -0.69595 -0.00095 0.06511 0.00000 0.06508 -0.63087 D3 -1.68484 -0.00097 0.00649 0.00000 0.00646 -1.67839 D4 1.38604 -0.00044 0.06159 0.00000 0.06154 1.44758 D5 0.43696 -0.00082 -0.02058 0.00000 -0.02051 0.41645 D6 -2.77535 -0.00030 0.03452 0.00000 0.03458 -2.74077 D7 -3.13393 -0.00481 -0.02242 0.00000 -0.02261 3.12665 D8 0.10706 -0.00549 -0.14874 0.00000 -0.14853 -0.04147 D9 0.08043 -0.00527 -0.07924 0.00000 -0.07944 0.00098 D10 -2.96177 -0.00595 -0.20555 0.00000 -0.20536 3.11605 D11 2.17467 -0.00147 -0.04785 0.00000 -0.04833 2.12635 D12 -2.00626 -0.00140 -0.03179 0.00000 -0.03179 -2.03804 D13 -0.00526 -0.00047 -0.00306 0.00000 -0.00298 -0.00824 D14 -1.07076 0.00021 0.08151 0.00000 0.08130 -0.98946 D15 1.03149 0.00028 0.09757 0.00000 0.09784 1.12933 D16 3.03249 0.00121 0.12630 0.00000 0.12665 -3.12405 D17 3.05804 0.00253 0.03506 0.00000 0.03495 3.09299 D18 -1.11247 0.00137 0.02301 0.00000 0.02301 -1.08946 D19 0.95132 0.00386 0.04860 0.00000 0.04846 0.99978 D20 0.98513 0.00085 -0.02108 0.00000 -0.02115 0.96398 D21 3.09781 -0.00031 -0.03313 0.00000 -0.03309 3.06472 D22 -1.12159 0.00218 -0.00754 0.00000 -0.00764 -1.12923 D23 -0.99842 -0.00355 -0.05996 0.00000 -0.05986 -1.05828 D24 1.11426 -0.00471 -0.07201 0.00000 -0.07180 1.04246 D25 -3.10514 -0.00221 -0.04642 0.00000 -0.04635 3.13170 Item Value Threshold Converged? Maximum Force 0.035802 0.000450 NO RMS Force 0.012345 0.000300 NO Maximum Displacement 0.459562 0.001800 NO RMS Displacement 0.153277 0.001200 NO Predicted change in Energy=-4.980878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030216 0.030798 -0.021026 2 6 0 0.030759 0.034588 1.482446 3 6 0 1.149415 -0.018871 2.210671 4 6 0 1.213035 0.003175 3.716130 5 6 0 1.912817 -1.233939 4.305535 6 1 0 1.986391 -1.164141 5.397575 7 1 0 1.363357 -2.148934 4.058123 8 1 0 2.929884 -1.338988 3.908590 9 1 0 1.748308 0.903665 4.051590 10 1 0 0.195219 0.078679 4.121701 11 1 0 2.109875 -0.109738 1.696368 12 1 0 -0.925761 0.100860 2.004572 13 1 0 -0.908339 -0.516309 -0.385625 14 1 0 -0.104514 1.050908 -0.422163 15 1 0 0.863000 -0.429552 -0.460653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504712 0.000000 3 C 2.524770 1.335875 0.000000 4 C 3.938625 2.527471 1.506964 0.000000 5 C 4.908570 3.622311 2.539218 1.538683 0.000000 6 H 5.903882 4.537586 3.488342 2.188142 1.096739 7 H 4.830396 3.630110 2.827723 2.184291 1.095598 8 H 5.106895 4.022165 2.792079 2.187696 1.096825 9 H 4.528934 3.210261 2.144465 1.099970 2.158913 10 H 4.149132 2.644742 2.138233 1.098243 2.169540 11 H 2.747576 2.095069 1.093274 2.212806 2.847879 12 H 2.215842 1.091760 2.088820 2.741062 3.890199 13 H 1.096978 2.162194 3.350007 4.646987 5.520951 14 H 1.098660 2.163039 3.106216 4.467566 5.625058 15 H 1.096827 2.164182 2.717842 4.213703 4.946282 6 7 8 9 10 6 H 0.000000 7 H 1.775421 0.000000 8 H 1.771391 1.769853 0.000000 9 H 2.478746 3.076783 2.538910 0.000000 10 H 2.526015 2.516117 3.087650 1.760001 0.000000 11 H 3.850448 3.208348 2.660338 2.589361 3.095747 12 H 4.646862 3.810342 4.534804 3.461998 2.395689 13 H 6.499581 5.250996 5.817993 5.363113 4.678444 14 H 6.568689 5.697946 5.802981 4.844491 4.656368 15 H 6.010031 4.860655 4.918269 4.787649 4.658562 11 12 13 14 15 11 H 0.000000 12 H 3.058501 0.000000 13 H 3.689120 2.468652 0.000000 14 H 3.277009 2.732413 1.761715 0.000000 15 H 2.511915 3.091656 1.775049 1.768990 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543367 -0.263527 -0.058762 2 6 0 1.177881 0.345948 -0.226532 3 6 0 0.065794 -0.068878 0.386448 4 6 0 -1.298844 0.551834 0.233418 5 6 0 -2.357176 -0.442849 -0.274602 6 1 0 -3.347263 0.025876 -0.328110 7 1 0 -2.099535 -0.811597 -1.273592 8 1 0 -2.434627 -1.311287 0.390860 9 1 0 -1.632262 0.957561 1.199933 10 1 0 -1.234758 1.404981 -0.455183 11 1 0 0.118780 -0.943291 1.040545 12 1 0 1.111355 1.205083 -0.896904 13 1 0 3.112550 -0.237003 -0.996145 14 1 0 3.137430 0.282132 0.687161 15 1 0 2.482195 -1.307622 0.271619 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5037976 2.0610552 2.0030279 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.0114286876 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.50D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004786 -0.000349 0.000244 Ang= -0.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996291 0.085910 0.004271 -0.002122 Ang= 9.87 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -196.539331686 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0105 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 0.000659223 -0.001086631 -0.000697495 2 6 0.000126325 -0.000088316 0.000875082 3 6 0.000258867 -0.001747274 0.000746974 4 6 -0.001296836 -0.001022752 -0.000534182 5 6 -0.000024304 0.000404010 0.000087971 6 1 -0.000123245 -0.000020867 -0.000421693 7 1 0.000067362 -0.000092078 -0.000096463 8 1 0.000055485 -0.000028576 0.000074378 9 1 0.000439427 0.000334735 -0.000248068 10 1 0.000361150 0.000423350 0.000108187 11 1 0.000052408 0.000608261 -0.000092126 12 1 -0.000034412 0.001445342 -0.000098854 13 1 0.000644420 -0.000451724 0.000105050 14 1 -0.000971549 0.000428678 -0.000075671 15 1 -0.000214320 0.000893842 0.000266911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747274 RMS 0.000593077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055538 RMS 0.000338856 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 ITU= 0 0 1 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00239 0.00350 0.01516 0.02656 Eigenvalues --- 0.03755 0.04715 0.05114 0.05406 0.05558 Eigenvalues --- 0.06729 0.06837 0.09263 0.12539 0.13952 Eigenvalues --- 0.15462 0.15827 0.15967 0.15996 0.15999 Eigenvalues --- 0.16421 0.16747 0.19983 0.21551 0.21982 Eigenvalues --- 0.27970 0.28833 0.30908 0.34415 0.34676 Eigenvalues --- 0.34749 0.34786 0.34806 0.34813 0.34813 Eigenvalues --- 0.34817 0.34962 0.36256 0.67327 RFO step: Lambda=-1.74131373D-03 EMin= 2.60817846D-05 Quartic linear search produced a step of -0.00115. Iteration 1 RMS(Cart)= 0.07546576 RMS(Int)= 0.06081136 Iteration 2 RMS(Cart)= 0.07686655 RMS(Int)= 0.00568946 Iteration 3 RMS(Cart)= 0.00592532 RMS(Int)= 0.00003404 Iteration 4 RMS(Cart)= 0.00002820 RMS(Int)= 0.00002568 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84349 0.00039 0.00000 -0.00775 -0.00775 2.83574 R2 2.07299 -0.00032 0.00000 0.00328 0.00328 2.07627 R3 2.07617 0.00049 0.00000 0.00144 0.00145 2.07761 R4 2.07270 -0.00066 0.00000 -0.00132 -0.00132 2.07138 R5 2.52444 -0.00032 0.00000 0.00201 0.00201 2.52645 R6 2.06313 0.00007 0.00000 0.00013 0.00013 2.06326 R7 2.84775 -0.00106 -0.00001 0.00161 0.00160 2.84935 R8 2.06599 0.00004 0.00000 -0.00083 -0.00083 2.06516 R9 2.90769 -0.00036 0.00000 0.00029 0.00029 2.90798 R10 2.07864 0.00041 0.00001 -0.00134 -0.00133 2.07731 R11 2.07538 -0.00027 0.00000 0.00087 0.00086 2.07624 R12 2.07254 -0.00043 -0.00001 0.00124 0.00124 2.07377 R13 2.07038 0.00006 0.00000 0.00002 0.00002 2.07040 R14 2.07270 0.00003 0.00000 0.00021 0.00021 2.07291 A1 1.94527 -0.00005 0.00000 0.00178 0.00177 1.94704 A2 1.94466 -0.00009 0.00001 -0.00701 -0.00701 1.93765 A3 1.94824 0.00004 -0.00001 -0.00152 -0.00153 1.94671 A4 1.86251 -0.00003 0.00000 -0.00741 -0.00744 1.85507 A5 1.88530 0.00001 0.00001 0.00799 0.00799 1.89329 A6 1.87384 0.00013 0.00000 0.00650 0.00650 1.88034 A7 2.18770 -0.00020 0.00000 0.00149 0.00147 2.18917 A8 2.02918 -0.00004 0.00000 -0.00582 -0.00584 2.02334 A9 2.06620 0.00024 0.00000 0.00447 0.00445 2.07066 A10 2.18873 -0.00017 0.00000 0.00179 0.00168 2.19041 A11 2.07436 0.00002 0.00001 -0.00341 -0.00351 2.07085 A12 2.01982 0.00016 0.00000 0.00101 0.00090 2.02072 A13 1.97155 -0.00025 -0.00001 0.00239 0.00237 1.97393 A14 1.91472 -0.00023 0.00001 -0.00148 -0.00147 1.91325 A15 1.90795 0.00024 0.00000 -0.00145 -0.00146 1.90649 A16 1.89660 0.00015 0.00000 0.00079 0.00079 1.89739 A17 1.91272 0.00018 0.00001 -0.00099 -0.00098 1.91174 A18 1.85676 -0.00008 0.00000 0.00066 0.00065 1.85741 A19 1.93988 -0.00010 -0.00001 0.00233 0.00232 1.94219 A20 1.93572 0.00007 0.00001 0.00011 0.00011 1.93584 A21 1.93917 0.00009 0.00000 -0.00081 -0.00080 1.93836 A22 1.88773 0.00002 0.00000 -0.00101 -0.00100 1.88672 A23 1.87994 0.00000 0.00000 -0.00134 -0.00134 1.87860 A24 1.87899 -0.00008 0.00000 0.00062 0.00061 1.87960 D1 2.52635 -0.00068 0.00000 -0.39194 -0.39194 2.13441 D2 -0.63087 -0.00075 0.00001 -0.38168 -0.38169 -1.01256 D3 -1.67839 -0.00082 0.00000 -0.40481 -0.40479 -2.08318 D4 1.44758 -0.00088 0.00001 -0.39455 -0.39455 1.05303 D5 0.41645 -0.00069 0.00000 -0.40236 -0.40235 0.01410 D6 -2.74077 -0.00075 0.00000 -0.39210 -0.39211 -3.13288 D7 3.12665 -0.00005 0.00000 0.00023 0.00022 3.12687 D8 -0.04147 0.00018 -0.00001 -0.02846 -0.02844 -0.06991 D9 0.00098 0.00002 -0.00001 -0.01015 -0.01019 -0.00921 D10 3.11605 0.00025 -0.00002 -0.03884 -0.03885 3.07720 D11 2.12635 0.00012 0.00000 0.02358 0.02357 2.14992 D12 -2.03804 -0.00003 0.00000 0.02516 0.02514 -2.01290 D13 -0.00824 -0.00012 0.00000 0.02427 0.02426 0.01602 D14 -0.98946 -0.00011 0.00001 0.05154 0.05156 -0.93790 D15 1.12933 -0.00025 0.00001 0.05311 0.05313 1.18247 D16 -3.12405 -0.00034 0.00001 0.05223 0.05225 -3.07180 D17 3.09299 -0.00015 0.00000 -0.00946 -0.00945 3.08354 D18 -1.08946 -0.00015 0.00000 -0.00910 -0.00909 -1.09855 D19 0.99978 -0.00014 0.00000 -0.00878 -0.00878 0.99101 D20 0.96398 0.00020 0.00000 -0.00972 -0.00972 0.95426 D21 3.06472 0.00020 0.00000 -0.00936 -0.00936 3.05535 D22 -1.12923 0.00021 0.00000 -0.00904 -0.00904 -1.13827 D23 -1.05828 0.00011 0.00000 -0.01040 -0.01041 -1.06869 D24 1.04246 0.00012 -0.00001 -0.01004 -0.01005 1.03241 D25 3.13170 0.00012 0.00000 -0.00973 -0.00973 3.12197 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.625865 0.001800 NO RMS Displacement 0.149665 0.001200 NO Predicted change in Energy=-1.696110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028834 0.045220 -0.020610 2 6 0 0.045172 0.076929 1.477839 3 6 0 1.162974 -0.043370 2.201336 4 6 0 1.241498 0.006172 3.706286 5 6 0 1.883188 -1.251127 4.319025 6 1 0 1.978955 -1.158827 5.408328 7 1 0 1.281739 -2.141384 4.104406 8 1 0 2.886959 -1.420457 3.910320 9 1 0 1.822919 0.885885 4.016826 10 1 0 0.231432 0.140562 4.117194 11 1 0 2.103924 -0.243018 1.682642 12 1 0 -0.903714 0.215455 1.999870 13 1 0 -0.697139 -0.751604 -0.375025 14 1 0 -0.435707 0.987219 -0.415358 15 1 0 0.959862 -0.105451 -0.469244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500610 0.000000 3 C 2.522955 1.336937 0.000000 4 C 3.937642 2.530253 1.507811 0.000000 5 C 4.916175 3.635158 2.542044 1.538836 0.000000 6 H 5.912217 4.551412 3.492114 2.190436 1.097393 7 H 4.849185 3.653610 2.835038 2.184517 1.095609 8 H 5.109038 4.029254 2.790899 2.187337 1.096936 9 H 4.520686 3.203319 2.143606 1.099264 2.159116 10 H 4.147078 2.646685 2.138250 1.098699 2.169293 11 H 2.744596 2.093507 1.092836 2.213823 2.831170 12 H 2.208333 1.091829 2.092553 2.749107 3.911031 13 H 1.098713 2.161157 3.255649 4.581445 5.379750 14 H 1.099425 2.155010 3.234963 4.556690 5.727290 15 H 1.096126 2.158947 2.679012 4.186506 5.009254 6 7 8 9 10 6 H 0.000000 7 H 1.775314 0.000000 8 H 1.771144 1.770349 0.000000 9 H 2.478200 3.076509 2.542192 0.000000 10 H 2.531654 2.512087 3.087296 1.760231 0.000000 11 H 3.838627 3.185078 2.638571 2.608026 3.095223 12 H 4.670762 3.841870 4.549201 3.457184 2.403587 13 H 6.385490 5.090457 5.626483 5.321693 4.673140 14 H 6.659687 5.758997 5.962257 4.975532 4.658963 15 H 6.057557 5.016663 4.962210 4.674659 4.650435 11 12 13 14 15 11 H 0.000000 12 H 3.058876 0.000000 13 H 3.512636 2.572548 0.000000 14 H 3.516364 2.578368 1.758830 0.000000 15 H 2.440987 3.110051 1.781023 1.773258 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543953 -0.264490 -0.058233 2 6 0 1.184198 0.350200 -0.216517 3 6 0 0.066172 -0.077627 0.378785 4 6 0 -1.297451 0.549547 0.234987 5 6 0 -2.364520 -0.435759 -0.273494 6 1 0 -3.355275 0.034624 -0.311114 7 1 0 -2.119010 -0.793265 -1.279612 8 1 0 -2.437137 -1.311541 0.383013 9 1 0 -1.622729 0.952122 1.204786 10 1 0 -1.231607 1.405718 -0.450413 11 1 0 0.110463 -0.984479 0.987017 12 1 0 1.127291 1.220735 -0.873039 13 1 0 2.960524 -0.577602 -1.025497 14 1 0 3.256462 0.457956 0.365014 15 1 0 2.516903 -1.135498 0.606678 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6466659 2.0568807 1.9970497 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9873664827 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.37D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.017178 -0.001658 0.001015 Ang= 1.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.540210639 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0105 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 -0.000032425 0.000379814 -0.000962491 2 6 0.001113008 -0.000148832 0.001838772 3 6 -0.001144441 -0.003320204 0.000667256 4 6 -0.002146931 -0.001615259 -0.000670181 5 6 0.000136293 0.000458549 0.000156235 6 1 -0.000326909 0.000145016 -0.000877285 7 1 0.000134129 -0.000137305 -0.000173260 8 1 0.000008516 -0.000101815 0.000081670 9 1 0.000710669 0.000607437 -0.000092028 10 1 0.000700180 0.000646422 0.000102267 11 1 0.000690687 0.002738544 -0.000268433 12 1 0.000029435 0.001411271 0.000229199 13 1 0.000590122 -0.000343612 -0.000074177 14 1 0.000173569 -0.000193427 0.000067025 15 1 -0.000635901 -0.000526598 -0.000024568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003320204 RMS 0.000948868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654210 RMS 0.000547995 Search for a local minimum. Step number 12 out of a maximum of 73 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 11 12 DE= -8.79D-04 DEPred=-1.70D-03 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 9.74D-01 DXNew= 1.7459D+00 2.9211D+00 Trust test= 5.18D-01 RLast= 9.74D-01 DXMaxT set to 1.75D+00 ITU= 1 0 0 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00127 0.00199 0.00239 0.01518 0.02536 Eigenvalues --- 0.03770 0.04388 0.05105 0.05394 0.05535 Eigenvalues --- 0.06742 0.06871 0.09253 0.12528 0.13906 Eigenvalues --- 0.15430 0.15835 0.15972 0.15997 0.15999 Eigenvalues --- 0.16417 0.16747 0.19931 0.21547 0.21985 Eigenvalues --- 0.27538 0.28520 0.30429 0.34029 0.34415 Eigenvalues --- 0.34687 0.34794 0.34808 0.34811 0.34813 Eigenvalues --- 0.34814 0.34956 0.35240 0.67180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.18419757D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86911 0.13089 Iteration 1 RMS(Cart)= 0.05507010 RMS(Int)= 0.00113608 Iteration 2 RMS(Cart)= 0.00156523 RMS(Int)= 0.00001451 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83574 0.00100 0.00101 0.00841 0.00943 2.84517 R2 2.07627 -0.00008 -0.00043 -0.00132 -0.00175 2.07452 R3 2.07761 -0.00025 -0.00019 0.00036 0.00017 2.07778 R4 2.07138 -0.00050 0.00017 -0.00355 -0.00337 2.06801 R5 2.52645 -0.00155 -0.00026 -0.00003 -0.00030 2.52615 R6 2.06326 0.00027 -0.00002 0.00008 0.00007 2.06332 R7 2.84935 -0.00152 -0.00021 -0.00773 -0.00794 2.84141 R8 2.06516 0.00022 0.00011 0.00031 0.00042 2.06558 R9 2.90798 -0.00064 -0.00004 -0.00183 -0.00187 2.90611 R10 2.07731 0.00084 0.00017 0.00136 0.00154 2.07884 R11 2.07624 -0.00053 -0.00011 -0.00130 -0.00141 2.07483 R12 2.07377 -0.00089 -0.00016 -0.00225 -0.00241 2.07136 R13 2.07040 0.00007 0.00000 0.00019 0.00019 2.07059 R14 2.07291 0.00000 -0.00003 0.00026 0.00023 2.07314 A1 1.94704 -0.00006 -0.00023 0.00033 0.00010 1.94714 A2 1.93765 0.00017 0.00092 -0.00185 -0.00093 1.93672 A3 1.94671 0.00024 0.00020 0.00288 0.00308 1.94979 A4 1.85507 0.00021 0.00097 0.00029 0.00127 1.85634 A5 1.89329 -0.00062 -0.00105 -0.00571 -0.00675 1.88654 A6 1.88034 0.00004 -0.00085 0.00396 0.00310 1.88345 A7 2.18917 -0.00028 -0.00019 -0.00163 -0.00187 2.18731 A8 2.02334 0.00032 0.00076 -0.00039 0.00033 2.02367 A9 2.07066 -0.00003 -0.00058 0.00210 0.00147 2.07213 A10 2.19041 -0.00041 -0.00022 -0.00258 -0.00282 2.18759 A11 2.07085 0.00026 0.00046 0.00044 0.00088 2.07174 A12 2.02072 0.00019 -0.00012 0.00266 0.00253 2.02324 A13 1.97393 -0.00069 -0.00031 -0.00030 -0.00065 1.97328 A14 1.91325 -0.00008 0.00019 -0.01243 -0.01225 1.90101 A15 1.90649 0.00041 0.00019 0.00503 0.00520 1.91170 A16 1.89739 0.00023 -0.00010 -0.00036 -0.00050 1.89689 A17 1.91174 0.00037 0.00013 0.00663 0.00673 1.91848 A18 1.85741 -0.00022 -0.00009 0.00151 0.00143 1.85885 A19 1.94219 -0.00048 -0.00030 -0.00229 -0.00259 1.93960 A20 1.93584 0.00015 -0.00001 0.00051 0.00049 1.93633 A21 1.93836 0.00024 0.00010 0.00281 0.00292 1.94128 A22 1.88672 0.00015 0.00013 -0.00004 0.00009 1.88682 A23 1.87860 0.00013 0.00017 -0.00065 -0.00047 1.87813 A24 1.87960 -0.00018 -0.00008 -0.00039 -0.00047 1.87913 D1 2.13441 -0.00027 0.05130 -0.04759 0.00371 2.13812 D2 -1.01256 -0.00038 0.04996 -0.02743 0.02253 -0.99003 D3 -2.08318 0.00006 0.05298 -0.04822 0.00476 -2.07842 D4 1.05303 -0.00005 0.05164 -0.02806 0.02358 1.07661 D5 0.01410 0.00039 0.05266 -0.04251 0.01015 0.02425 D6 -3.13288 0.00028 0.05132 -0.02235 0.02897 -3.10390 D7 3.12687 0.00061 -0.00003 0.01994 0.01992 -3.13640 D8 -0.06991 0.00154 0.00372 0.03212 0.03583 -0.03407 D9 -0.00921 0.00073 0.00133 -0.00071 0.00063 -0.00858 D10 3.07720 0.00165 0.00509 0.01146 0.01654 3.09374 D11 2.14992 0.00043 -0.00308 -0.09341 -0.09651 2.05341 D12 -2.01290 0.00020 -0.00329 -0.10301 -0.10627 -2.11918 D13 0.01602 0.00012 -0.00318 -0.10535 -0.10854 -0.09252 D14 -0.93790 -0.00048 -0.00675 -0.10522 -0.11199 -1.04989 D15 1.18247 -0.00071 -0.00695 -0.11482 -0.12175 1.06071 D16 -3.07180 -0.00078 -0.00684 -0.11716 -0.12401 3.08737 D17 3.08354 -0.00015 0.00124 0.03800 0.03923 3.12277 D18 -1.09855 -0.00017 0.00119 0.03676 0.03794 -1.06061 D19 0.99101 -0.00015 0.00115 0.03846 0.03961 1.03062 D20 0.95426 0.00024 0.00127 0.05430 0.05557 1.00983 D21 3.05535 0.00021 0.00123 0.05306 0.05429 3.10964 D22 -1.13827 0.00024 0.00118 0.05476 0.05595 -1.08232 D23 -1.06869 0.00018 0.00136 0.04906 0.05043 -1.01826 D24 1.03241 0.00015 0.00132 0.04782 0.04914 1.08155 D25 3.12197 0.00017 0.00127 0.04953 0.05080 -3.11041 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.211017 0.001800 NO RMS Displacement 0.055057 0.001200 NO Predicted change in Energy=-1.738745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030843 0.027688 -0.011380 2 6 0 0.052605 0.065806 1.491420 3 6 0 1.180812 -0.005163 2.204927 4 6 0 1.264065 0.026519 3.705898 5 6 0 1.852337 -1.262389 4.303916 6 1 0 1.916209 -1.197883 5.396267 7 1 0 1.233496 -2.130119 4.049639 8 1 0 2.863576 -1.451540 3.922932 9 1 0 1.893727 0.875632 4.010368 10 1 0 0.266362 0.211974 4.125052 11 1 0 2.129182 -0.131353 1.676298 12 1 0 -0.898917 0.146252 2.020856 13 1 0 -0.669356 -0.794751 -0.359280 14 1 0 -0.476171 0.953024 -0.404273 15 1 0 0.956143 -0.091494 -0.468807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505598 0.000000 3 C 2.526105 1.336780 0.000000 4 C 3.936362 2.524498 1.503612 0.000000 5 C 4.881849 3.593504 2.537187 1.537846 0.000000 6 H 5.876707 4.507523 3.485404 2.186733 1.096117 7 H 4.769335 3.572264 2.814458 2.184074 1.095708 8 H 5.103390 4.014493 2.806286 2.188652 1.097056 9 H 4.538440 3.223453 2.131587 1.100077 2.158476 10 H 4.151188 2.646332 2.137813 1.097950 2.172798 11 H 2.745771 2.094092 1.093059 2.211928 2.874067 12 H 2.213051 1.091864 2.093343 2.744485 3.842660 13 H 1.097788 2.164920 3.259099 4.575836 5.321937 14 H 1.099513 2.158799 3.235992 4.558546 5.700619 15 H 1.094342 2.164166 2.684546 4.187709 4.995302 6 7 8 9 10 6 H 0.000000 7 H 1.774421 0.000000 8 H 1.769905 1.770222 0.000000 9 H 2.494131 3.077659 2.522694 0.000000 10 H 2.515091 2.535041 3.090899 1.761224 0.000000 11 H 3.875696 3.229561 2.707323 2.552908 3.095862 12 H 4.596198 3.720888 4.508569 3.505569 2.406208 13 H 6.322499 4.984237 5.590199 5.334173 4.690234 14 H 6.632960 5.680323 5.971645 5.011134 4.649226 15 H 6.045240 4.964803 4.977489 4.677329 4.655258 11 12 13 14 15 11 H 0.000000 12 H 3.060256 0.000000 13 H 3.523561 2.569675 0.000000 14 H 3.506068 2.590531 1.758995 0.000000 15 H 2.445217 3.113871 1.774489 1.773896 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535513 -0.267242 -0.051530 2 6 0 1.167187 0.329205 -0.248407 3 6 0 0.064953 -0.028420 0.418052 4 6 0 -1.302985 0.562586 0.217294 5 6 0 -2.337362 -0.465071 -0.271538 6 1 0 -3.325674 -0.005793 -0.388901 7 1 0 -2.041917 -0.888932 -1.237783 8 1 0 -2.439240 -1.294842 0.438837 9 1 0 -1.651430 0.987303 1.170379 10 1 0 -1.241375 1.398005 -0.492477 11 1 0 0.133049 -0.838216 1.149059 12 1 0 1.090212 1.106893 -1.010931 13 1 0 2.931788 -0.685092 -0.986145 14 1 0 3.254728 0.497510 0.275292 15 1 0 2.526021 -1.063191 0.699443 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1090570 2.0739055 2.0210564 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1574507857 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.39D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 0.036701 0.000479 -0.001742 Ang= 4.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.540345504 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0104 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 -0.000927933 0.001384786 0.001762190 2 6 0.001232605 -0.001710909 -0.001427888 3 6 -0.001720367 -0.002111271 -0.001593772 4 6 0.000156172 0.000615068 -0.000058956 5 6 0.000180776 -0.000219749 0.000250066 6 1 -0.000021934 0.000128611 0.000055547 7 1 -0.000012594 0.000037274 -0.000065812 8 1 -0.000239850 0.000025928 -0.000203168 9 1 -0.000014633 0.000172937 0.000968932 10 1 0.000279880 -0.000197652 0.000125285 11 1 0.000180447 0.001372805 0.000008690 12 1 0.000036292 0.001494775 0.000126504 13 1 -0.000076187 -0.000613784 0.000211206 14 1 0.000287519 -0.000321242 -0.000136915 15 1 0.000659808 -0.000057577 -0.000021909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111271 RMS 0.000807515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001823059 RMS 0.000458027 Search for a local minimum. Step number 13 out of a maximum of 73 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 12 13 DE= -1.35D-04 DEPred=-1.74D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.9362D+00 9.5290D-01 Trust test= 7.76D-01 RLast= 3.18D-01 DXMaxT set to 1.75D+00 ITU= 1 1 0 0 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.00224 0.00241 0.01517 0.02236 Eigenvalues --- 0.02841 0.04076 0.05086 0.05405 0.05490 Eigenvalues --- 0.06625 0.06858 0.09454 0.12590 0.13906 Eigenvalues --- 0.15462 0.15911 0.15984 0.15998 0.16061 Eigenvalues --- 0.16492 0.16750 0.19991 0.21546 0.21934 Eigenvalues --- 0.28394 0.30234 0.30456 0.34185 0.34427 Eigenvalues --- 0.34663 0.34688 0.34809 0.34812 0.34812 Eigenvalues --- 0.34823 0.34927 0.35245 0.66421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.07818490D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79413 0.13215 0.07373 Iteration 1 RMS(Cart)= 0.02613915 RMS(Int)= 0.00033463 Iteration 2 RMS(Cart)= 0.00042107 RMS(Int)= 0.00002505 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84517 -0.00182 -0.00137 -0.00282 -0.00419 2.84098 R2 2.07452 0.00044 0.00012 0.00125 0.00137 2.07588 R3 2.07778 -0.00034 -0.00014 -0.00159 -0.00173 2.07605 R4 2.06801 0.00061 0.00079 0.00096 0.00175 2.06976 R5 2.52615 -0.00128 -0.00009 -0.00203 -0.00212 2.52403 R6 2.06332 0.00014 -0.00002 0.00071 0.00068 2.06401 R7 2.84141 0.00109 0.00152 0.00034 0.00186 2.84327 R8 2.06558 -0.00001 -0.00003 0.00037 0.00034 2.06593 R9 2.90611 0.00000 0.00036 -0.00068 -0.00032 2.90579 R10 2.07884 0.00039 -0.00022 0.00141 0.00119 2.08003 R11 2.07483 -0.00024 0.00023 -0.00083 -0.00061 2.07422 R12 2.07136 0.00006 0.00041 -0.00070 -0.00029 2.07107 R13 2.07059 -0.00001 -0.00004 -0.00001 -0.00005 2.07054 R14 2.07314 -0.00015 -0.00006 -0.00025 -0.00032 2.07282 A1 1.94714 -0.00055 -0.00015 -0.00232 -0.00248 1.94466 A2 1.93672 0.00063 0.00071 0.00483 0.00553 1.94225 A3 1.94979 -0.00043 -0.00052 -0.00151 -0.00204 1.94775 A4 1.85634 0.00021 0.00029 0.00327 0.00355 1.85990 A5 1.88654 0.00023 0.00080 -0.00473 -0.00395 1.88259 A6 1.88345 -0.00005 -0.00112 0.00056 -0.00056 1.88289 A7 2.18731 0.00002 0.00028 0.00068 0.00094 2.18825 A8 2.02367 0.00010 0.00036 0.00072 0.00107 2.02474 A9 2.07213 -0.00012 -0.00063 -0.00129 -0.00193 2.07020 A10 2.18759 0.00024 0.00046 0.00033 0.00067 2.18827 A11 2.07174 -0.00003 0.00008 0.00095 0.00091 2.07265 A12 2.02324 -0.00020 -0.00059 -0.00031 -0.00101 2.02224 A13 1.97328 -0.00055 -0.00004 -0.00168 -0.00172 1.97157 A14 1.90101 0.00078 0.00263 0.00402 0.00666 1.90766 A15 1.91170 0.00025 -0.00096 0.00139 0.00042 1.91212 A16 1.89689 -0.00024 0.00004 -0.00100 -0.00095 1.89594 A17 1.91848 -0.00003 -0.00131 -0.00104 -0.00235 1.91613 A18 1.85885 -0.00018 -0.00034 -0.00167 -0.00202 1.85682 A19 1.93960 -0.00009 0.00036 -0.00199 -0.00163 1.93797 A20 1.93633 -0.00005 -0.00011 0.00000 -0.00011 1.93623 A21 1.94128 -0.00019 -0.00054 0.00055 0.00001 1.94130 A22 1.88682 0.00011 0.00005 0.00101 0.00107 1.88788 A23 1.87813 0.00020 0.00020 0.00140 0.00159 1.87972 A24 1.87913 0.00003 0.00005 -0.00089 -0.00084 1.87829 D1 2.13812 -0.00007 0.02813 -0.03817 -0.01003 2.12809 D2 -0.99003 -0.00053 0.02350 -0.04840 -0.02490 -1.01493 D3 -2.07842 0.00025 0.02886 -0.03240 -0.00353 -2.08195 D4 1.07661 -0.00021 0.02423 -0.04263 -0.01840 1.05821 D5 0.02425 0.00033 0.02757 -0.02939 -0.00182 0.02243 D6 -3.10390 -0.00014 0.02294 -0.03963 -0.01669 -3.12060 D7 -3.13640 0.00017 -0.00412 0.00746 0.00334 -3.13306 D8 -0.03407 0.00071 -0.00528 0.03843 0.03316 -0.00092 D9 -0.00858 0.00064 0.00062 0.01797 0.01858 0.01000 D10 3.09374 0.00119 -0.00054 0.04894 0.04840 -3.14104 D11 2.05341 0.00028 0.01813 0.03105 0.04918 2.10258 D12 -2.11918 0.00016 0.02003 0.03150 0.05152 -2.06766 D13 -0.09252 0.00052 0.02056 0.03254 0.05309 -0.03942 D14 -1.04989 -0.00025 0.01925 0.00083 0.02009 -1.02980 D15 1.06071 -0.00037 0.02115 0.00128 0.02243 1.08314 D16 3.08737 -0.00001 0.02168 0.00231 0.02400 3.11137 D17 3.12277 0.00014 -0.00738 -0.01238 -0.01976 3.10300 D18 -1.06061 0.00019 -0.00714 -0.01243 -0.01957 -1.08018 D19 1.03062 0.00008 -0.00751 -0.01318 -0.02069 1.00993 D20 1.00983 -0.00032 -0.01072 -0.01569 -0.02641 0.98342 D21 3.10964 -0.00027 -0.01049 -0.01574 -0.02622 3.08342 D22 -1.08232 -0.00038 -0.01085 -0.01649 -0.02734 -1.10966 D23 -1.01826 0.00005 -0.00961 -0.01253 -0.02215 -1.04041 D24 1.08155 0.00010 -0.00938 -0.01258 -0.02196 1.05959 D25 -3.11041 -0.00001 -0.00974 -0.01333 -0.02308 -3.13348 Item Value Threshold Converged? Maximum Force 0.001823 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.106844 0.001800 NO RMS Displacement 0.026116 0.001200 NO Predicted change in Energy=-1.014539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030362 0.030574 -0.013444 2 6 0 0.049664 0.076767 1.487095 3 6 0 1.171672 -0.021413 2.205036 4 6 0 1.250657 0.014413 3.707129 5 6 0 1.866078 -1.261114 4.306078 6 1 0 1.944374 -1.185538 5.396625 7 1 0 1.256141 -2.139482 4.067411 8 1 0 2.873689 -1.439293 3.910936 9 1 0 1.858007 0.877779 4.019022 10 1 0 0.247970 0.174331 4.124065 11 1 0 2.122480 -0.147085 1.680301 12 1 0 -0.898912 0.202791 2.013667 13 1 0 -0.684185 -0.783215 -0.355481 14 1 0 -0.450161 0.961181 -0.419220 15 1 0 0.956117 -0.118494 -0.465386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503381 0.000000 3 C 2.523735 1.335657 0.000000 4 C 3.934963 2.524842 1.504595 0.000000 5 C 4.891136 3.610533 2.536422 1.537677 0.000000 6 H 5.886201 4.524132 3.484035 2.185297 1.095963 7 H 4.797667 3.609069 2.821665 2.183826 1.095681 8 H 5.098507 4.018527 2.795951 2.188385 1.096888 9 H 4.532602 3.212847 2.137791 1.100705 2.158084 10 H 4.149351 2.646215 2.138741 1.097629 2.170692 11 H 2.745007 2.093802 1.093241 2.212281 2.863827 12 H 2.212062 1.092226 2.091461 2.742981 3.878574 13 H 1.098511 2.161755 3.252813 4.569970 5.335012 14 H 1.098596 2.160104 3.237677 4.562446 5.712442 15 H 1.095269 2.161474 2.680866 4.185009 4.990038 6 7 8 9 10 6 H 0.000000 7 H 1.774960 0.000000 8 H 1.770675 1.769523 0.000000 9 H 2.482444 3.077085 2.532216 0.000000 10 H 2.519214 2.524549 3.089272 1.760139 0.000000 11 H 3.862793 3.227767 2.685116 2.567082 3.096623 12 H 4.632077 3.787923 4.530848 3.475293 2.402067 13 H 6.337027 5.016602 5.593855 5.325215 4.674627 14 H 6.645770 5.714493 5.963263 5.003258 4.663470 15 H 6.039736 4.971987 4.957195 4.681441 4.652986 11 12 13 14 15 11 H 0.000000 12 H 3.059797 0.000000 13 H 3.525115 2.575107 0.000000 14 H 3.500675 2.587561 1.761177 0.000000 15 H 2.442375 3.112887 1.773280 1.773541 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536607 -0.269218 -0.057658 2 6 0 1.174504 0.343216 -0.230157 3 6 0 0.064801 -0.048705 0.401457 4 6 0 -1.300429 0.557451 0.221099 5 6 0 -2.346230 -0.455887 -0.272762 6 1 0 -3.335479 0.008481 -0.355726 7 1 0 -2.072033 -0.853746 -1.256144 8 1 0 -2.433059 -1.304816 0.416401 9 1 0 -1.642089 0.976298 1.179946 10 1 0 -1.238822 1.399506 -0.480283 11 1 0 0.127286 -0.882137 1.106200 12 1 0 1.109559 1.176435 -0.933354 13 1 0 2.934054 -0.639085 -1.012624 14 1 0 3.260077 0.466947 0.318596 15 1 0 2.514986 -1.109022 0.645104 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2823618 2.0704608 2.0130662 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1462175926 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.36D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.015783 -0.000177 0.000752 Ang= -1.81 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.540433526 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0104 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 0.000150645 0.000266150 0.000371111 2 6 -0.000055049 -0.000437452 -0.000593630 3 6 -0.000149609 0.000019496 -0.000411470 4 6 0.000194167 0.000506234 -0.000094396 5 6 -0.000037106 -0.000140651 0.000145974 6 1 0.000003574 -0.000106184 0.000117964 7 1 -0.000000737 -0.000036922 -0.000032658 8 1 -0.000060955 0.000113474 -0.000058169 9 1 0.000074189 -0.000064251 0.000223898 10 1 0.000020516 0.000012487 0.000087726 11 1 -0.000091638 -0.000195977 0.000098736 12 1 0.000028007 -0.000039361 -0.000047896 13 1 -0.000123847 -0.000018128 0.000185716 14 1 -0.000176967 0.000026675 -0.000122469 15 1 0.000224810 0.000094409 0.000129562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593630 RMS 0.000192395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584835 RMS 0.000151290 Search for a local minimum. Step number 14 out of a maximum of 73 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 12 13 14 DE= -8.80D-05 DEPred=-1.01D-04 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.9362D+00 4.1940D-01 Trust test= 8.68D-01 RLast= 1.40D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 0 0 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00190 0.00223 0.00243 0.01555 0.02312 Eigenvalues --- 0.03270 0.04119 0.05077 0.05416 0.05480 Eigenvalues --- 0.06630 0.06850 0.09357 0.12567 0.13920 Eigenvalues --- 0.15422 0.15934 0.15982 0.16001 0.16085 Eigenvalues --- 0.16472 0.16756 0.20005 0.21547 0.21806 Eigenvalues --- 0.28386 0.29973 0.30527 0.34184 0.34416 Eigenvalues --- 0.34680 0.34696 0.34810 0.34812 0.34815 Eigenvalues --- 0.34834 0.34897 0.35332 0.66353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.05786811D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93532 0.10614 0.02932 -0.07077 Iteration 1 RMS(Cart)= 0.01904436 RMS(Int)= 0.00026041 Iteration 2 RMS(Cart)= 0.00027694 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84098 -0.00058 0.00011 -0.00223 -0.00211 2.83887 R2 2.07588 0.00003 0.00007 0.00024 0.00031 2.07619 R3 2.07605 0.00014 0.00022 0.00012 0.00034 2.07639 R4 2.06976 0.00013 -0.00035 0.00050 0.00015 2.06991 R5 2.52403 0.00001 0.00027 -0.00041 -0.00014 2.52389 R6 2.06401 -0.00005 -0.00003 -0.00001 -0.00004 2.06397 R7 2.84327 0.00040 -0.00034 0.00161 0.00127 2.84455 R8 2.06593 -0.00011 -0.00006 -0.00022 -0.00028 2.06564 R9 2.90579 0.00017 -0.00004 0.00056 0.00053 2.90632 R10 2.08003 0.00005 -0.00011 0.00035 0.00025 2.08028 R11 2.07422 0.00002 0.00004 -0.00013 -0.00009 2.07413 R12 2.07107 0.00011 0.00001 0.00017 0.00018 2.07125 R13 2.07054 0.00003 0.00001 0.00005 0.00006 2.07060 R14 2.07282 -0.00005 0.00004 -0.00021 -0.00016 2.07266 A1 1.94466 -0.00029 0.00029 -0.00220 -0.00191 1.94276 A2 1.94225 0.00020 -0.00089 0.00198 0.00109 1.94335 A3 1.94775 -0.00023 0.00015 -0.00138 -0.00123 1.94652 A4 1.85990 -0.00002 -0.00070 0.00004 -0.00067 1.85923 A5 1.88259 0.00028 0.00054 0.00095 0.00150 1.88409 A6 1.88289 0.00008 0.00062 0.00072 0.00135 1.88424 A7 2.18825 -0.00007 -0.00003 -0.00023 -0.00026 2.18799 A8 2.02474 0.00001 -0.00047 0.00025 -0.00021 2.02453 A9 2.07020 0.00006 0.00050 -0.00003 0.00048 2.07067 A10 2.18827 0.00024 -0.00004 0.00086 0.00084 2.18910 A11 2.07265 -0.00008 -0.00027 -0.00005 -0.00031 2.07234 A12 2.02224 -0.00017 0.00023 -0.00081 -0.00057 2.02167 A13 1.97157 -0.00023 0.00025 -0.00125 -0.00100 1.97057 A14 1.90766 0.00026 -0.00104 0.00314 0.00210 1.90976 A15 1.91212 0.00009 0.00009 0.00057 0.00065 1.91277 A16 1.89594 -0.00007 0.00010 -0.00087 -0.00077 1.89517 A17 1.91613 0.00000 0.00036 -0.00114 -0.00078 1.91534 A18 1.85682 -0.00004 0.00024 -0.00039 -0.00015 1.85667 A19 1.93797 0.00020 0.00016 0.00114 0.00130 1.93928 A20 1.93623 0.00002 0.00004 -0.00010 -0.00007 1.93616 A21 1.94130 -0.00024 0.00006 -0.00156 -0.00149 1.93980 A22 1.88788 -0.00007 -0.00014 0.00026 0.00013 1.88801 A23 1.87972 0.00003 -0.00022 0.00059 0.00037 1.88009 A24 1.87829 0.00006 0.00008 -0.00031 -0.00023 1.87806 D1 2.12809 -0.00001 -0.02693 0.00013 -0.02681 2.10128 D2 -1.01493 -0.00005 -0.02447 -0.00321 -0.02768 -1.04261 D3 -2.08195 -0.00009 -0.02822 0.00004 -0.02818 -2.11013 D4 1.05821 -0.00013 -0.02575 -0.00330 -0.02905 1.02915 D5 0.02243 -0.00001 -0.02794 0.00138 -0.02655 -0.00413 D6 -3.12060 -0.00006 -0.02547 -0.00196 -0.02742 3.13516 D7 -3.13306 -0.00017 0.00063 -0.00159 -0.00096 -3.13402 D8 -0.00092 -0.00023 -0.00267 -0.00238 -0.00506 -0.00597 D9 0.01000 -0.00012 -0.00190 0.00183 -0.00007 0.00993 D10 -3.14104 -0.00019 -0.00519 0.00103 -0.00417 3.13798 D11 2.10258 -0.00009 -0.00551 -0.01698 -0.02249 2.08009 D12 -2.06766 -0.00015 -0.00596 -0.01670 -0.02266 -2.09031 D13 -0.03942 0.00000 -0.00622 -0.01506 -0.02127 -0.06070 D14 -1.02980 -0.00003 -0.00229 -0.01621 -0.01850 -1.04830 D15 1.08314 -0.00009 -0.00274 -0.01593 -0.01866 1.06448 D16 3.11137 0.00006 -0.00300 -0.01428 -0.01728 3.09409 D17 3.10300 0.00006 0.00224 0.00511 0.00734 3.11035 D18 -1.08018 0.00011 0.00220 0.00613 0.00833 -1.07185 D19 1.00993 0.00004 0.00236 0.00464 0.00700 1.01692 D20 0.98342 -0.00007 0.00332 0.00255 0.00587 0.98929 D21 3.08342 -0.00001 0.00328 0.00358 0.00686 3.09028 D22 -1.10966 -0.00008 0.00345 0.00208 0.00553 -1.10413 D23 -1.04041 0.00002 0.00279 0.00413 0.00692 -1.03349 D24 1.05959 0.00007 0.00275 0.00516 0.00790 1.06750 D25 -3.13348 0.00000 0.00291 0.00366 0.00657 -3.12691 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.064605 0.001800 NO RMS Displacement 0.019048 0.001200 NO Predicted change in Energy=-1.178588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030267 0.028738 -0.011183 2 6 0 0.051799 0.074402 1.488141 3 6 0 1.175857 -0.015411 2.203830 4 6 0 1.258822 0.020934 3.706372 5 6 0 1.856609 -1.263847 4.304115 6 1 0 1.932613 -1.193423 5.395265 7 1 0 1.237261 -2.134167 4.060115 8 1 0 2.863008 -1.452130 3.910810 9 1 0 1.879688 0.874847 4.018138 10 1 0 0.259721 0.195117 4.126066 11 1 0 2.125834 -0.137910 1.677156 12 1 0 -0.896889 0.193330 2.016120 13 1 0 -0.656745 -0.807192 -0.351522 14 1 0 -0.484349 0.944217 -0.414941 15 1 0 0.960264 -0.085301 -0.464649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502263 0.000000 3 C 2.522493 1.335584 0.000000 4 C 3.934720 2.525928 1.505269 0.000000 5 C 4.883940 3.602493 2.536377 1.537956 0.000000 6 H 5.880158 4.517794 3.485061 2.186554 1.096059 7 H 4.781240 3.591399 2.817568 2.184047 1.095712 8 H 5.093726 4.012795 2.797217 2.187494 1.096804 9 H 4.538640 3.222231 2.140011 1.100836 2.157852 10 H 4.150735 2.648858 2.139770 1.097582 2.170329 11 H 2.743543 2.093425 1.093091 2.212388 2.870736 12 H 2.210901 1.092206 2.091670 2.744770 3.865234 13 H 1.098674 2.159538 3.242711 4.563079 5.310408 14 H 1.098778 2.160036 3.245787 4.569061 5.711840 15 H 1.095348 2.159677 2.678086 4.183041 4.993346 6 7 8 9 10 6 H 0.000000 7 H 1.775145 0.000000 8 H 1.770924 1.769327 0.000000 9 H 2.485361 3.077115 2.528490 0.000000 10 H 2.517435 2.526954 3.088181 1.760106 0.000000 11 H 3.869855 3.233125 2.694404 2.562511 3.096845 12 H 4.620367 3.761616 4.520422 3.490260 2.406163 13 H 6.315023 4.981030 5.565257 5.325098 4.679031 14 H 6.646029 5.697940 5.971550 5.024507 4.662138 15 H 6.042515 4.974743 4.963194 4.675746 4.652317 11 12 13 14 15 11 H 0.000000 12 H 3.059652 0.000000 13 H 3.508022 2.581559 0.000000 14 H 3.515811 2.577611 1.761016 0.000000 15 H 2.438985 3.111410 1.774441 1.774623 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534449 -0.268738 -0.054447 2 6 0 1.171927 0.336471 -0.238972 3 6 0 0.065584 -0.038131 0.408687 4 6 0 -1.302102 0.561040 0.218256 5 6 0 -2.340837 -0.461893 -0.271590 6 1 0 -3.331213 -0.002721 -0.369878 7 1 0 -2.056203 -0.872539 -1.246751 8 1 0 -2.430060 -1.301375 0.428615 9 1 0 -1.651274 0.986583 1.171583 10 1 0 -1.242285 1.397040 -0.490412 11 1 0 0.131637 -0.853594 1.133605 12 1 0 1.103454 1.149143 -0.965464 13 1 0 2.915109 -0.689734 -0.995162 14 1 0 3.266026 0.484325 0.269599 15 1 0 2.520684 -1.069628 0.692662 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1829681 2.0737323 2.0179335 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1785321862 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.36D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010153 -0.000009 -0.000356 Ang= 1.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11361312. 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) = -196.540441869 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0104 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 -0.000017558 0.000029380 -0.000040222 2 6 -0.000108075 -0.000003994 0.000019039 3 6 0.000045908 0.000058150 0.000116391 4 6 0.000058490 0.000238226 -0.000085118 5 6 0.000044929 -0.000147886 -0.000006603 6 1 0.000006986 -0.000010012 0.000046723 7 1 -0.000025596 0.000010680 0.000009018 8 1 0.000019301 -0.000002132 -0.000007330 9 1 -0.000061693 -0.000092907 -0.000032295 10 1 -0.000067152 0.000005280 -0.000006667 11 1 0.000018446 -0.000024275 0.000030310 12 1 0.000036073 -0.000000934 0.000038387 13 1 -0.000046734 0.000001283 -0.000045397 14 1 0.000049923 -0.000053918 0.000005748 15 1 0.000046751 -0.000006940 -0.000041985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238226 RMS 0.000060591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160767 RMS 0.000042575 Search for a local minimum. Step number 15 out of a maximum of 73 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 12 13 14 15 DE= -8.34D-06 DEPred=-1.18D-05 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 2.9362D+00 2.6074D-01 Trust test= 7.08D-01 RLast= 8.69D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 0 0 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00222 0.00224 0.00250 0.01542 0.02331 Eigenvalues --- 0.03258 0.04079 0.05098 0.05408 0.05478 Eigenvalues --- 0.06671 0.06849 0.09222 0.12476 0.13928 Eigenvalues --- 0.15197 0.15862 0.15970 0.16002 0.16047 Eigenvalues --- 0.16432 0.16795 0.20026 0.21266 0.21710 Eigenvalues --- 0.28071 0.30318 0.30495 0.34268 0.34417 Eigenvalues --- 0.34687 0.34730 0.34810 0.34812 0.34814 Eigenvalues --- 0.34854 0.34955 0.35183 0.66502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.47126889D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93362 0.04610 0.00451 0.00142 0.01434 Iteration 1 RMS(Cart)= 0.00306096 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83887 0.00012 0.00019 0.00023 0.00042 2.83928 R2 2.07619 0.00004 -0.00007 0.00011 0.00004 2.07623 R3 2.07639 -0.00007 -0.00001 -0.00014 -0.00015 2.07624 R4 2.06991 0.00006 0.00003 0.00014 0.00017 2.07008 R5 2.52389 0.00008 0.00003 0.00005 0.00008 2.52397 R6 2.06397 -0.00001 -0.00001 -0.00002 -0.00004 2.06393 R7 2.84455 -0.00009 -0.00002 -0.00025 -0.00027 2.84427 R8 2.06564 0.00000 0.00002 -0.00001 0.00001 2.06565 R9 2.90632 0.00016 0.00000 0.00053 0.00052 2.90684 R10 2.08028 -0.00012 -0.00005 -0.00027 -0.00031 2.07996 R11 2.07413 0.00006 0.00003 0.00013 0.00016 2.07429 R12 2.07125 0.00004 0.00001 0.00010 0.00012 2.07137 R13 2.07060 0.00000 -0.00001 0.00001 0.00000 2.07060 R14 2.07266 0.00003 0.00001 0.00006 0.00007 2.07273 A1 1.94276 0.00004 0.00015 0.00011 0.00026 1.94302 A2 1.94335 0.00000 -0.00007 0.00006 -0.00001 1.94334 A3 1.94652 0.00002 0.00010 0.00004 0.00013 1.94666 A4 1.85923 -0.00003 0.00006 -0.00025 -0.00020 1.85903 A5 1.88409 -0.00001 -0.00003 0.00015 0.00012 1.88421 A6 1.88424 -0.00002 -0.00022 -0.00012 -0.00034 1.88389 A7 2.18799 0.00000 0.00001 -0.00008 -0.00008 2.18791 A8 2.02453 0.00006 0.00007 0.00035 0.00042 2.02495 A9 2.07067 -0.00005 -0.00008 -0.00027 -0.00035 2.07032 A10 2.18910 0.00001 -0.00005 0.00007 0.00003 2.18913 A11 2.07234 0.00003 0.00004 0.00018 0.00022 2.07256 A12 2.02167 -0.00004 0.00001 -0.00026 -0.00026 2.02142 A13 1.97057 -0.00009 0.00008 -0.00059 -0.00052 1.97005 A14 1.90976 0.00003 -0.00006 0.00027 0.00021 1.90997 A15 1.91277 0.00001 -0.00011 -0.00001 -0.00012 1.91265 A16 1.89517 0.00002 0.00007 0.00004 0.00011 1.89527 A17 1.91534 0.00004 0.00001 0.00016 0.00017 1.91551 A18 1.85667 -0.00001 0.00002 0.00018 0.00020 1.85687 A19 1.93928 0.00003 -0.00005 0.00020 0.00016 1.93943 A20 1.93616 -0.00002 0.00000 -0.00012 -0.00012 1.93603 A21 1.93980 -0.00001 0.00006 -0.00017 -0.00010 1.93970 A22 1.88801 0.00000 -0.00002 -0.00001 -0.00003 1.88798 A23 1.88009 -0.00001 -0.00003 0.00002 -0.00001 1.88008 A24 1.87806 0.00002 0.00003 0.00008 0.00011 1.87817 D1 2.10128 0.00003 0.00755 0.00037 0.00792 2.10920 D2 -1.04261 0.00003 0.00746 -0.00031 0.00716 -1.03546 D3 -2.11013 0.00002 0.00767 0.00017 0.00784 -2.10229 D4 1.02915 0.00002 0.00759 -0.00051 0.00708 1.03623 D5 -0.00413 0.00000 0.00741 0.00008 0.00749 0.00336 D6 3.13516 0.00000 0.00733 -0.00060 0.00673 -3.14130 D7 -3.13402 0.00002 -0.00032 0.00048 0.00015 -3.13387 D8 -0.00597 0.00000 -0.00049 -0.00041 -0.00090 -0.00688 D9 0.00993 0.00003 -0.00024 0.00117 0.00094 0.01087 D10 3.13798 0.00000 -0.00041 0.00029 -0.00012 3.13786 D11 2.08009 -0.00001 0.00168 -0.00155 0.00013 2.08022 D12 -2.09031 -0.00002 0.00177 -0.00171 0.00007 -2.09024 D13 -0.06070 0.00000 0.00170 -0.00134 0.00036 -0.06034 D14 -1.04830 0.00002 0.00185 -0.00069 0.00115 -1.04715 D15 1.06448 0.00000 0.00194 -0.00085 0.00109 1.06557 D16 3.09409 0.00002 0.00187 -0.00048 0.00139 3.09548 D17 3.11035 0.00000 -0.00057 -0.00059 -0.00116 3.10919 D18 -1.07185 0.00000 -0.00062 -0.00055 -0.00117 -1.07302 D19 1.01692 0.00000 -0.00054 -0.00064 -0.00118 1.01574 D20 0.98929 0.00001 -0.00059 -0.00057 -0.00116 0.98813 D21 3.09028 0.00001 -0.00065 -0.00053 -0.00118 3.08910 D22 -1.10413 0.00001 -0.00057 -0.00062 -0.00119 -1.10531 D23 -1.03349 -0.00002 -0.00066 -0.00089 -0.00155 -1.03504 D24 1.06750 -0.00002 -0.00071 -0.00085 -0.00156 1.06593 D25 -3.12691 -0.00002 -0.00063 -0.00094 -0.00157 -3.12848 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012658 0.001800 NO RMS Displacement 0.003061 0.001200 NO Predicted change in Energy=-5.294002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030063 0.028304 -0.011266 2 6 0 0.051383 0.073778 1.488319 3 6 0 1.175369 -0.014782 2.204360 4 6 0 1.257839 0.021159 3.706794 5 6 0 1.857520 -1.263489 4.303641 6 1 0 1.934490 -1.193547 5.394815 7 1 0 1.238715 -2.134243 4.059809 8 1 0 2.863771 -1.450567 3.909284 9 1 0 1.877292 0.875646 4.019213 10 1 0 0.258199 0.193517 4.126179 11 1 0 2.125688 -0.136848 1.678193 12 1 0 -0.897338 0.192146 2.016325 13 1 0 -0.661839 -0.803462 -0.352083 14 1 0 -0.477836 0.946590 -0.415476 15 1 0 0.960037 -0.092000 -0.464273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502483 0.000000 3 C 2.522681 1.335628 0.000000 4 C 3.934808 2.525854 1.505125 0.000000 5 C 4.883658 3.602284 2.536056 1.538234 0.000000 6 H 5.880315 4.518066 3.484933 2.186958 1.096120 7 H 4.781218 3.591333 2.817590 2.184203 1.095712 8 H 5.092352 4.011761 2.796238 2.187692 1.096839 9 H 4.538804 3.222167 2.139918 1.100670 2.158052 10 H 4.150764 2.648663 2.139621 1.097666 2.170757 11 H 2.743868 2.093600 1.093096 2.212092 2.869531 12 H 2.211365 1.092187 2.091480 2.744396 3.865220 13 H 1.098696 2.159934 3.245420 4.565047 5.313620 14 H 1.098698 2.160164 3.243588 4.567505 5.710376 15 H 1.095439 2.160035 2.678420 4.183216 4.991079 6 7 8 9 10 6 H 0.000000 7 H 1.775177 0.000000 8 H 1.770995 1.769429 0.000000 9 H 2.485380 3.077151 2.529128 0.000000 10 H 2.518598 2.526714 3.088537 1.760171 0.000000 11 H 3.868650 3.232398 2.692283 2.562658 3.096658 12 H 4.620995 3.761732 4.519706 3.489599 2.405567 13 H 6.318223 4.984764 5.568476 5.326802 4.679238 14 H 6.645223 5.697916 5.967935 5.021765 4.662135 15 H 6.040851 4.971492 4.959628 4.677536 4.652564 11 12 13 14 15 11 H 0.000000 12 H 3.059617 0.000000 13 H 3.512365 2.579933 0.000000 14 H 3.512211 2.580470 1.760840 0.000000 15 H 2.439450 3.111904 1.774612 1.774409 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534407 -0.269002 -0.054376 2 6 0 1.171835 0.336590 -0.239071 3 6 0 0.065394 -0.037739 0.408671 4 6 0 -1.302107 0.561444 0.218087 5 6 0 -2.340594 -0.462315 -0.271428 6 1 0 -3.331504 -0.003987 -0.368955 7 1 0 -2.056220 -0.872374 -1.246912 8 1 0 -2.428607 -1.302060 0.428670 9 1 0 -1.651373 0.987326 1.171036 10 1 0 -1.242138 1.397068 -0.491143 11 1 0 0.130903 -0.853671 1.133118 12 1 0 1.103278 1.149692 -0.965043 13 1 0 2.918664 -0.683182 -0.996679 14 1 0 3.264329 0.482260 0.277221 15 1 0 2.519059 -1.074936 0.687391 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1754704 2.0739654 2.0179834 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1756406867 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.37D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000369 0.000039 -0.000023 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -196.540442609 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0104 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 0.000014406 -0.000015128 0.000030100 2 6 -0.000019487 0.000009788 -0.000062746 3 6 0.000019597 -0.000008325 0.000021087 4 6 0.000002288 0.000064946 -0.000014259 5 6 0.000002358 -0.000041640 0.000008933 6 1 -0.000003637 -0.000001554 0.000006997 7 1 -0.000013216 0.000011431 0.000000793 8 1 -0.000005941 0.000002954 0.000001685 9 1 -0.000005155 -0.000023063 -0.000000032 10 1 -0.000002230 -0.000002730 0.000006858 11 1 0.000004507 -0.000012126 0.000004423 12 1 0.000005694 0.000007672 -0.000003575 13 1 -0.000001757 0.000000486 -0.000007840 14 1 -0.000000602 0.000006638 -0.000002447 15 1 0.000003174 0.000000650 0.000010024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064946 RMS 0.000017920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036118 RMS 0.000010439 Search for a local minimum. Step number 16 out of a maximum of 73 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 12 13 14 15 16 DE= -7.40D-07 DEPred=-5.29D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.87D-02 DXMaxT set to 1.75D+00 ITU= 0 1 1 1 1 0 0 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00223 0.00237 0.00251 0.01534 0.02310 Eigenvalues --- 0.03225 0.04082 0.05026 0.05407 0.05480 Eigenvalues --- 0.06629 0.06850 0.09195 0.12475 0.14008 Eigenvalues --- 0.14946 0.15864 0.15972 0.16007 0.16042 Eigenvalues --- 0.16404 0.16493 0.20000 0.20754 0.21657 Eigenvalues --- 0.27501 0.30171 0.30358 0.33907 0.34457 Eigenvalues --- 0.34650 0.34731 0.34809 0.34814 0.34818 Eigenvalues --- 0.34827 0.34894 0.35181 0.66085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.56346004D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04484 -0.01166 -0.03096 -0.00385 0.00163 Iteration 1 RMS(Cart)= 0.00064702 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83928 -0.00004 -0.00008 -0.00005 -0.00012 2.83916 R2 2.07623 0.00001 0.00002 0.00002 0.00003 2.07627 R3 2.07624 0.00001 0.00000 0.00001 0.00001 2.07625 R4 2.07008 -0.00001 0.00002 -0.00004 -0.00002 2.07006 R5 2.52397 0.00003 -0.00001 0.00006 0.00005 2.52402 R6 2.06393 0.00000 0.00000 0.00000 -0.00001 2.06393 R7 2.84427 0.00000 0.00005 -0.00007 -0.00003 2.84425 R8 2.06565 0.00000 -0.00001 0.00001 0.00001 2.06566 R9 2.90684 0.00003 0.00004 0.00008 0.00012 2.90696 R10 2.07996 -0.00002 -0.00001 -0.00007 -0.00008 2.07989 R11 2.07429 0.00000 0.00001 0.00001 0.00002 2.07430 R12 2.07137 0.00000 0.00001 0.00000 0.00001 2.07138 R13 2.07060 -0.00001 0.00000 -0.00002 -0.00002 2.07058 R14 2.07273 0.00000 0.00000 0.00001 0.00000 2.07273 A1 1.94302 0.00001 -0.00006 0.00015 0.00009 1.94311 A2 1.94334 -0.00001 0.00005 -0.00010 -0.00005 1.94329 A3 1.94666 -0.00001 -0.00004 -0.00004 -0.00008 1.94657 A4 1.85903 0.00000 -0.00003 -0.00002 -0.00005 1.85899 A5 1.88421 0.00000 0.00006 -0.00001 0.00005 1.88426 A6 1.88389 0.00001 0.00002 0.00002 0.00004 1.88393 A7 2.18791 0.00000 -0.00001 0.00000 0.00000 2.18791 A8 2.02495 0.00000 0.00001 0.00001 0.00003 2.02497 A9 2.07032 0.00000 -0.00001 -0.00001 -0.00002 2.07030 A10 2.18913 0.00002 0.00004 0.00004 0.00007 2.18920 A11 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A12 2.02142 -0.00001 -0.00004 -0.00004 -0.00008 2.02134 A13 1.97005 -0.00003 -0.00006 -0.00016 -0.00022 1.96983 A14 1.90997 0.00001 0.00011 0.00001 0.00012 1.91009 A15 1.91265 0.00002 0.00001 0.00009 0.00010 1.91275 A16 1.89527 0.00000 -0.00002 0.00001 -0.00001 1.89526 A17 1.91551 0.00000 -0.00003 -0.00001 -0.00004 1.91547 A18 1.85687 0.00000 0.00000 0.00008 0.00008 1.85695 A19 1.93943 0.00001 0.00005 0.00001 0.00006 1.93949 A20 1.93603 -0.00001 -0.00001 -0.00008 -0.00009 1.93595 A21 1.93970 -0.00001 -0.00006 -0.00002 -0.00008 1.93962 A22 1.88798 0.00000 0.00001 0.00003 0.00004 1.88802 A23 1.88008 0.00000 0.00002 -0.00001 0.00001 1.88009 A24 1.87817 0.00001 0.00000 0.00007 0.00007 1.87823 D1 2.10920 0.00000 -0.00056 -0.00062 -0.00119 2.10802 D2 -1.03546 0.00000 -0.00069 -0.00037 -0.00106 -1.03652 D3 -2.10229 0.00000 -0.00060 -0.00062 -0.00122 -2.10351 D4 1.03623 0.00000 -0.00073 -0.00037 -0.00109 1.03514 D5 0.00336 -0.00001 -0.00057 -0.00069 -0.00126 0.00211 D6 -3.14130 0.00000 -0.00069 -0.00044 -0.00113 3.14076 D7 -3.13387 0.00000 -0.00005 0.00036 0.00031 -3.13355 D8 -0.00688 0.00000 -0.00019 0.00021 0.00002 -0.00686 D9 0.01087 0.00000 0.00008 0.00011 0.00019 0.01105 D10 3.13786 0.00000 -0.00006 -0.00004 -0.00011 3.13775 D11 2.08022 0.00000 -0.00047 -0.00003 -0.00051 2.07971 D12 -2.09024 -0.00001 -0.00046 -0.00013 -0.00059 -2.09083 D13 -0.06034 0.00001 -0.00039 0.00003 -0.00037 -0.06070 D14 -1.04715 0.00000 -0.00033 0.00012 -0.00022 -1.04737 D15 1.06557 -0.00001 -0.00032 0.00002 -0.00030 1.06527 D16 3.09548 0.00001 -0.00026 0.00018 -0.00008 3.09540 D17 3.10919 0.00000 0.00008 -0.00022 -0.00014 3.10905 D18 -1.07302 0.00000 0.00012 -0.00023 -0.00011 -1.07313 D19 1.01574 0.00000 0.00007 -0.00021 -0.00014 1.01561 D20 0.98813 0.00000 -0.00001 -0.00013 -0.00014 0.98800 D21 3.08910 0.00000 0.00003 -0.00013 -0.00011 3.08900 D22 -1.10531 0.00000 -0.00002 -0.00011 -0.00013 -1.10545 D23 -1.03504 0.00000 0.00003 -0.00023 -0.00020 -1.03524 D24 1.06593 0.00000 0.00006 -0.00023 -0.00017 1.06576 D25 -3.12848 0.00000 0.00001 -0.00021 -0.00020 -3.12868 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001954 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-2.804555D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029988 0.028108 -0.011145 2 6 0 0.051436 0.073951 1.488365 3 6 0 1.175436 -0.014466 2.204452 4 6 0 1.257968 0.021452 3.706870 5 6 0 1.857256 -1.263597 4.303414 6 1 0 1.934542 -1.193906 5.394589 7 1 0 1.237976 -2.133988 4.059532 8 1 0 2.863329 -1.450981 3.908743 9 1 0 1.877771 0.875599 4.019376 10 1 0 0.258415 0.194035 4.126391 11 1 0 2.125763 -0.136673 1.678324 12 1 0 -0.897284 0.192357 2.016357 13 1 0 -0.660805 -0.804436 -0.351897 14 1 0 -0.478865 0.945813 -0.415465 15 1 0 0.960276 -0.091065 -0.464072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502419 0.000000 3 C 2.522643 1.335655 0.000000 4 C 3.934782 2.525913 1.505112 0.000000 5 C 4.883197 3.602016 2.535912 1.538299 0.000000 6 H 5.880022 4.517979 3.484867 2.187063 1.096127 7 H 4.780461 3.590790 2.817376 2.184191 1.095704 8 H 5.091611 4.011283 2.795920 2.187692 1.096841 9 H 4.539040 3.222446 2.139963 1.100629 2.158069 10 H 4.150893 2.648857 2.139685 1.097675 2.170789 11 H 2.743852 2.093629 1.093099 2.212028 2.869346 12 H 2.211322 1.092183 2.091489 2.744477 3.864961 13 H 1.098714 2.159957 3.245112 4.564797 5.312568 14 H 1.098703 2.160077 3.243888 4.567787 5.710234 15 H 1.095430 2.159914 2.678279 4.183065 4.990824 6 7 8 9 10 6 H 0.000000 7 H 1.775201 0.000000 8 H 1.771009 1.769465 0.000000 9 H 2.485414 3.077104 2.529138 0.000000 10 H 2.518752 2.526600 3.088532 1.760198 0.000000 11 H 3.868453 3.232272 2.691872 2.562560 3.096674 12 H 4.620976 3.761088 4.519280 3.489962 2.405803 13 H 6.317406 4.983351 5.566920 5.326811 4.679420 14 H 6.645274 5.697220 5.967718 5.022597 4.662318 15 H 6.040642 4.971282 4.959081 4.677343 4.652552 11 12 13 14 15 11 H 0.000000 12 H 3.059631 0.000000 13 H 3.511790 2.580338 0.000000 14 H 3.512808 2.580025 1.760828 0.000000 15 H 2.439324 3.111813 1.774651 1.774431 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534241 -0.269139 -0.054264 2 6 0 1.171799 0.336493 -0.239264 3 6 0 0.065353 -0.037186 0.408900 4 6 0 -1.302183 0.561722 0.217814 5 6 0 -2.340288 -0.462717 -0.271292 6 1 0 -3.331393 -0.004864 -0.369154 7 1 0 -2.055587 -0.873126 -1.246523 8 1 0 -2.427984 -1.302105 0.429277 9 1 0 -1.651756 0.988032 1.170412 10 1 0 -1.242352 1.396897 -0.491970 11 1 0 0.130822 -0.852566 1.133976 12 1 0 1.103236 1.148972 -0.965928 13 1 0 2.917913 -0.685200 -0.995997 14 1 0 3.264553 0.482560 0.275495 15 1 0 2.519016 -1.073639 0.689050 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1693727 2.0742235 2.0181995 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1776127403 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.37D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000421 0.000005 -0.000014 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -196.540442526 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0104 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 0.000005780 -0.000000986 0.000001776 2 6 0.000002158 -0.000000264 -0.000007577 3 6 -0.000002248 -0.000003304 0.000000580 4 6 -0.000003925 0.000012195 -0.000001459 5 6 -0.000004112 -0.000011090 0.000006221 6 1 -0.000006602 0.000000126 0.000002097 7 1 -0.000009434 0.000004283 0.000001801 8 1 -0.000008138 -0.000003489 0.000004507 9 1 0.000003366 -0.000002559 0.000001532 10 1 0.000003366 0.000002272 0.000000348 11 1 0.000002030 -0.000006102 0.000000276 12 1 0.000003191 0.000006452 -0.000001131 13 1 0.000004707 0.000004055 -0.000000431 14 1 0.000007023 0.000003896 -0.000006433 15 1 0.000002837 -0.000005483 -0.000002107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012195 RMS 0.000004800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005536 RMS 0.000002119 Search for a local minimum. Step number 17 out of a maximum of 73 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 12 13 14 15 16 17 DE= 8.29D-08 DEPred=-2.80D-08 R=-2.96D+00 Trust test=-2.96D+00 RLast= 3.08D-03 DXMaxT set to 8.73D-01 ITU= -1 0 1 1 1 1 0 0 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00218 0.00237 0.00250 0.01540 0.02290 Eigenvalues --- 0.03203 0.04090 0.05003 0.05402 0.05483 Eigenvalues --- 0.06706 0.06856 0.08732 0.12567 0.14108 Eigenvalues --- 0.14456 0.15920 0.15983 0.15998 0.16057 Eigenvalues --- 0.16224 0.16589 0.19720 0.20201 0.21673 Eigenvalues --- 0.27588 0.30061 0.30575 0.34197 0.34452 Eigenvalues --- 0.34558 0.34733 0.34806 0.34815 0.34824 Eigenvalues --- 0.34870 0.34956 0.35235 0.65997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.21691704D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03596 -0.01116 -0.01739 -0.00676 -0.00064 Iteration 1 RMS(Cart)= 0.00012331 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 0.00000 -0.00001 0.00001 0.00000 2.83916 R2 2.07627 0.00000 0.00001 -0.00001 -0.00001 2.07626 R3 2.07625 0.00000 0.00000 0.00001 0.00001 2.07626 R4 2.07006 0.00000 0.00001 -0.00001 0.00000 2.07006 R5 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R6 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R7 2.84425 0.00001 0.00000 0.00001 0.00001 2.84426 R8 2.06566 0.00000 0.00000 0.00001 0.00000 2.06566 R9 2.90696 0.00001 0.00002 0.00001 0.00003 2.90699 R10 2.07989 0.00000 -0.00001 0.00000 0.00000 2.07988 R11 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07430 R12 2.07138 0.00000 0.00000 -0.00001 0.00000 2.07138 R13 2.07058 0.00000 0.00000 -0.00001 -0.00001 2.07057 R14 2.07273 0.00000 0.00000 -0.00001 -0.00001 2.07272 A1 1.94311 0.00000 -0.00001 0.00000 -0.00001 1.94310 A2 1.94329 0.00000 0.00001 0.00001 0.00002 1.94331 A3 1.94657 0.00000 -0.00001 0.00002 0.00001 1.94659 A4 1.85899 0.00000 -0.00001 0.00000 -0.00001 1.85898 A5 1.88426 0.00000 0.00001 -0.00004 -0.00002 1.88424 A6 1.88393 0.00000 0.00000 0.00000 0.00000 1.88393 A7 2.18791 0.00000 0.00000 0.00001 0.00000 2.18791 A8 2.02497 0.00000 0.00001 0.00001 0.00002 2.02499 A9 2.07030 0.00000 -0.00001 -0.00001 -0.00002 2.07028 A10 2.18920 0.00001 0.00001 0.00002 0.00003 2.18923 A11 2.07256 0.00000 0.00000 -0.00002 -0.00002 2.07254 A12 2.02134 0.00000 -0.00001 0.00000 -0.00001 2.02132 A13 1.96983 -0.00001 -0.00003 -0.00002 -0.00005 1.96978 A14 1.91009 0.00000 0.00003 0.00001 0.00004 1.91013 A15 1.91275 0.00000 0.00001 0.00003 0.00003 1.91278 A16 1.89526 0.00000 0.00000 0.00000 0.00000 1.89525 A17 1.91547 0.00000 0.00000 -0.00003 -0.00003 1.91543 A18 1.85695 0.00000 0.00001 0.00001 0.00001 1.85696 A19 1.93949 0.00000 0.00001 0.00000 0.00001 1.93950 A20 1.93595 0.00000 -0.00001 -0.00002 -0.00003 1.93592 A21 1.93962 0.00000 -0.00002 0.00000 -0.00002 1.93960 A22 1.88802 0.00000 0.00000 0.00002 0.00002 1.88804 A23 1.88009 0.00000 0.00000 0.00000 0.00000 1.88010 A24 1.87823 0.00000 0.00000 0.00001 0.00001 1.87825 D1 2.10802 0.00000 -0.00005 0.00000 -0.00006 2.10796 D2 -1.03652 0.00000 -0.00008 0.00003 -0.00005 -1.03657 D3 -2.10351 0.00000 -0.00006 0.00001 -0.00005 -2.10356 D4 1.03514 0.00000 -0.00009 0.00004 -0.00005 1.03509 D5 0.00211 0.00000 -0.00006 0.00003 -0.00003 0.00208 D6 3.14076 0.00000 -0.00009 0.00006 -0.00003 3.14073 D7 -3.13355 0.00000 0.00001 0.00003 0.00004 -3.13351 D8 -0.00686 0.00000 -0.00004 0.00003 0.00000 -0.00686 D9 0.01105 0.00000 0.00004 0.00000 0.00004 0.01109 D10 3.13775 0.00000 -0.00001 0.00000 -0.00001 3.13774 D11 2.07971 0.00000 -0.00015 -0.00006 -0.00021 2.07950 D12 -2.09083 0.00000 -0.00015 -0.00006 -0.00022 -2.09105 D13 -0.06070 0.00000 -0.00013 -0.00003 -0.00016 -0.06086 D14 -1.04737 0.00000 -0.00010 -0.00006 -0.00017 -1.04754 D15 1.06527 0.00000 -0.00011 -0.00007 -0.00017 1.06510 D16 3.09540 0.00000 -0.00008 -0.00003 -0.00012 3.09529 D17 3.10905 0.00000 0.00001 0.00003 0.00004 3.10909 D18 -1.07313 0.00000 0.00002 0.00004 0.00005 -1.07308 D19 1.01561 0.00000 0.00000 0.00003 0.00004 1.01565 D20 0.98800 0.00000 -0.00001 0.00003 0.00002 0.98802 D21 3.08900 0.00000 0.00000 0.00003 0.00003 3.08903 D22 -1.10545 0.00000 -0.00001 0.00003 0.00002 -1.10543 D23 -1.03524 0.00000 -0.00001 0.00003 0.00003 -1.03521 D24 1.06576 0.00000 0.00000 0.00004 0.00004 1.06580 D25 -3.12868 0.00000 -0.00001 0.00004 0.00003 -3.12866 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.210011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3357 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5051 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0931 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5383 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0977 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.3321 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.3424 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.5305 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.5121 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9601 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3578 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.0225 -DE/DX = 0.0 ! ! A9 A(3,2,12) 118.6195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.432 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.7489 -DE/DX = 0.0 ! ! A12 A(4,3,11) 115.814 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8629 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.4403 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.5924 -DE/DX = 0.0 ! ! A16 A(5,4,9) 108.5903 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.7481 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.3954 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1247 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.9216 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.1319 -DE/DX = 0.0 ! ! A22 A(6,5,7) 108.1756 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.7214 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.6149 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 120.7804 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -59.3882 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -120.5222 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 59.3092 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 0.1207 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 179.9521 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5393 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -0.3929 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.6333 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 179.7797 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 119.1588 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -119.7957 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) -3.4779 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) -60.0098 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) 61.0356 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 177.3534 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 178.1355 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -61.486 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 58.19 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 56.6079 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 176.9865 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -63.3375 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -59.3149 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 61.0636 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -179.2603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029988 0.028108 -0.011145 2 6 0 0.051436 0.073951 1.488365 3 6 0 1.175436 -0.014466 2.204452 4 6 0 1.257968 0.021452 3.706870 5 6 0 1.857256 -1.263597 4.303414 6 1 0 1.934542 -1.193906 5.394589 7 1 0 1.237976 -2.133988 4.059532 8 1 0 2.863329 -1.450981 3.908743 9 1 0 1.877771 0.875599 4.019376 10 1 0 0.258415 0.194035 4.126391 11 1 0 2.125763 -0.136673 1.678324 12 1 0 -0.897284 0.192357 2.016357 13 1 0 -0.660805 -0.804436 -0.351897 14 1 0 -0.478865 0.945813 -0.415465 15 1 0 0.960276 -0.091065 -0.464072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502419 0.000000 3 C 2.522643 1.335655 0.000000 4 C 3.934782 2.525913 1.505112 0.000000 5 C 4.883197 3.602016 2.535912 1.538299 0.000000 6 H 5.880022 4.517979 3.484867 2.187063 1.096127 7 H 4.780461 3.590790 2.817376 2.184191 1.095704 8 H 5.091611 4.011283 2.795920 2.187692 1.096841 9 H 4.539040 3.222446 2.139963 1.100629 2.158069 10 H 4.150893 2.648857 2.139685 1.097675 2.170789 11 H 2.743852 2.093629 1.093099 2.212028 2.869346 12 H 2.211322 1.092183 2.091489 2.744477 3.864961 13 H 1.098714 2.159957 3.245112 4.564797 5.312568 14 H 1.098703 2.160077 3.243888 4.567787 5.710234 15 H 1.095430 2.159914 2.678279 4.183065 4.990824 6 7 8 9 10 6 H 0.000000 7 H 1.775201 0.000000 8 H 1.771009 1.769465 0.000000 9 H 2.485414 3.077104 2.529138 0.000000 10 H 2.518752 2.526600 3.088532 1.760198 0.000000 11 H 3.868453 3.232272 2.691872 2.562560 3.096674 12 H 4.620976 3.761088 4.519280 3.489962 2.405803 13 H 6.317406 4.983351 5.566920 5.326811 4.679420 14 H 6.645274 5.697220 5.967718 5.022597 4.662318 15 H 6.040642 4.971282 4.959081 4.677343 4.652552 11 12 13 14 15 11 H 0.000000 12 H 3.059631 0.000000 13 H 3.511790 2.580338 0.000000 14 H 3.512808 2.580025 1.760828 0.000000 15 H 2.439324 3.111813 1.774651 1.774431 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534241 -0.269139 -0.054264 2 6 0 1.171799 0.336493 -0.239264 3 6 0 0.065353 -0.037186 0.408900 4 6 0 -1.302183 0.561722 0.217814 5 6 0 -2.340288 -0.462717 -0.271292 6 1 0 -3.331393 -0.004864 -0.369154 7 1 0 -2.055587 -0.873126 -1.246523 8 1 0 -2.427984 -1.302105 0.429277 9 1 0 -1.651756 0.988032 1.170412 10 1 0 -1.242352 1.396897 -0.491970 11 1 0 0.130822 -0.852566 1.133976 12 1 0 1.103236 1.148972 -0.965928 13 1 0 2.917913 -0.685200 -0.995997 14 1 0 3.264553 0.482560 0.275495 15 1 0 2.519016 -1.073639 0.689050 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1693727 2.0742235 2.0181995 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18168 -10.17837 -10.17715 -10.17503 -10.17257 Alpha occ. eigenvalues -- -0.79650 -0.74702 -0.67442 -0.60174 -0.54168 Alpha occ. eigenvalues -- -0.44815 -0.44735 -0.40831 -0.40199 -0.39260 Alpha occ. eigenvalues -- -0.36334 -0.35377 -0.33529 -0.32531 -0.23531 Alpha virt. eigenvalues -- 0.03357 0.11362 0.11958 0.12272 0.15533 Alpha virt. eigenvalues -- 0.16875 0.17316 0.17774 0.18902 0.19050 Alpha virt. eigenvalues -- 0.19610 0.23500 0.26045 0.31753 0.43280 Alpha virt. eigenvalues -- 0.50516 0.51616 0.52921 0.53950 0.56667 Alpha virt. eigenvalues -- 0.59653 0.61140 0.63693 0.64890 0.70469 Alpha virt. eigenvalues -- 0.73658 0.76113 0.78111 0.80327 0.84076 Alpha virt. eigenvalues -- 0.87503 0.88774 0.88942 0.90079 0.91130 Alpha virt. eigenvalues -- 0.92907 0.94860 0.96264 0.97669 1.01815 Alpha virt. eigenvalues -- 1.12769 1.21288 1.28524 1.34460 1.40863 Alpha virt. eigenvalues -- 1.45540 1.54115 1.62997 1.65824 1.77608 Alpha virt. eigenvalues -- 1.80721 1.87255 1.92809 1.96171 1.97183 Alpha virt. eigenvalues -- 1.99752 2.07974 2.14737 2.22983 2.26821 Alpha virt. eigenvalues -- 2.29112 2.30148 2.33991 2.38612 2.43144 Alpha virt. eigenvalues -- 2.50413 2.60599 2.69244 2.85013 2.95242 Alpha virt. eigenvalues -- 4.11820 4.16997 4.28152 4.40102 4.48387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100580 0.368994 -0.025920 0.005642 -0.000139 0.000002 2 C 0.368994 4.822168 0.712641 -0.024280 -0.001577 -0.000020 3 C -0.025920 0.712641 4.822038 0.389180 -0.047513 0.004280 4 C 0.005642 -0.024280 0.389180 4.992996 0.360360 -0.026794 5 C -0.000139 -0.001577 -0.047513 0.360360 5.090479 0.366183 6 H 0.000002 -0.000020 0.004280 -0.026794 0.366183 0.580646 7 H -0.000048 0.001309 0.000038 -0.034964 0.374820 -0.029641 8 H 0.000004 0.000157 -0.003749 -0.036203 0.377962 -0.031103 9 H -0.000204 -0.000164 -0.034606 0.368822 -0.045168 -0.002522 10 H 0.000118 -0.006372 -0.041334 0.372515 -0.035749 -0.002584 11 H -0.012342 -0.046751 0.358920 -0.058937 -0.001234 -0.000097 12 H -0.059047 0.363474 -0.045626 -0.013153 0.000262 -0.000012 13 H 0.367632 -0.030756 -0.000923 -0.000115 0.000017 0.000000 14 H 0.367197 -0.030619 -0.000804 -0.000189 -0.000004 0.000000 15 H 0.373200 -0.035568 -0.005633 0.000059 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000048 0.000004 -0.000204 0.000118 -0.012342 -0.059047 2 C 0.001309 0.000157 -0.000164 -0.006372 -0.046751 0.363474 3 C 0.000038 -0.003749 -0.034606 -0.041334 0.358920 -0.045626 4 C -0.034964 -0.036203 0.368822 0.372515 -0.058937 -0.013153 5 C 0.374820 0.377962 -0.045168 -0.035749 -0.001234 0.000262 6 H -0.029641 -0.031103 -0.002522 -0.002584 -0.000097 -0.000012 7 H 0.569944 -0.031708 0.005512 -0.004321 -0.000110 0.000064 8 H -0.031708 0.577294 -0.003911 0.004989 0.003820 0.000020 9 H 0.005512 -0.003911 0.610037 -0.036463 -0.001630 0.000187 10 H -0.004321 0.004989 -0.036463 0.599005 0.005421 0.007800 11 H -0.000110 0.003820 -0.001630 0.005421 0.626672 0.007222 12 H 0.000064 0.000020 0.000187 0.007800 0.007222 0.619783 13 H -0.000005 0.000000 -0.000004 0.000002 0.000161 -0.000651 14 H 0.000001 0.000000 0.000021 -0.000003 0.000177 -0.000586 15 H 0.000001 0.000000 0.000000 0.000018 0.007359 0.004743 13 14 15 1 C 0.367632 0.367197 0.373200 2 C -0.030756 -0.030619 -0.035568 3 C -0.000923 -0.000804 -0.005633 4 C -0.000115 -0.000189 0.000059 5 C 0.000017 -0.000004 -0.000001 6 H 0.000000 0.000000 0.000000 7 H -0.000005 0.000001 0.000001 8 H 0.000000 0.000000 0.000000 9 H -0.000004 0.000021 0.000000 10 H 0.000002 -0.000003 0.000018 11 H 0.000161 0.000177 0.007359 12 H -0.000651 -0.000586 0.004743 13 H 0.577894 -0.037284 -0.028615 14 H -0.037284 0.578104 -0.028738 15 H -0.028615 -0.028738 0.562722 Mulliken charges: 1 1 C -0.485672 2 C -0.092638 3 C -0.080990 4 C -0.294939 5 C -0.438699 6 H 0.141660 7 H 0.149110 8 H 0.142427 9 H 0.140092 10 H 0.136957 11 H 0.111347 12 H 0.115520 13 H 0.152646 14 H 0.152727 15 H 0.150452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029846 2 C 0.022882 3 C 0.030357 4 C -0.017890 5 C -0.005502 Electronic spatial extent (au): = 662.1237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0360 Y= 0.0140 Z= -0.0176 Tot= 0.0424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9105 YY= -33.1439 ZZ= -32.9859 XY= -0.3073 XZ= -0.6312 YZ= -1.1142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7696 YY= -0.4638 ZZ= -0.3058 XY= -0.3073 XZ= -0.6312 YZ= -1.1142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5021 YYY= 0.0224 ZZZ= -0.3689 XYY= 0.2884 XXY= 1.3834 XXZ= -0.2581 XZZ= -0.0576 YZZ= -0.5925 YYZ= -0.0521 XYZ= -0.3397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.5371 YYYY= -99.6709 ZZZZ= -77.0224 XXXY= -1.3624 XXXZ= -2.0361 YYYX= -0.2376 YYYZ= -2.8911 ZZZX= -2.0561 ZZZY= -0.3661 XXYY= -138.7473 XXZZ= -134.6868 YYZZ= -27.5585 XXYZ= -0.3259 YYXZ= -0.5653 ZZXY= -1.1215 N-N= 1.681776127403D+02 E-N=-7.900850648130D+02 KE= 1.945121481455D+02 B after Tr= -0.018833 -0.036490 0.002908 Rot= 0.999483 -0.008336 0.003325 -0.030877 Ang= -3.69 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50241864 B2=1.33565516 B3=1.50511199 B4=1.53829856 B5=1.09612718 B6=1.0957036 B7=1.09684095 B8=1.10062902 B9=1.09767464 B10=1.09309911 B11=1.09218315 B12=1.09871365 B13=1.09870309 B14=1.0954303 A1=125.35779411 A2=125.43203011 A3=112.86290267 A4=111.12465928 A5=110.92156578 A6=111.13188541 A7=108.59027923 A8=109.7480904 A9=115.81402488 A10=116.02246728 A11=111.33212552 A12=111.34236358 A13=111.53047559 D1=-179.53929303 D2=119.1588063 D3=178.13546623 D4=-61.486018 D5=58.18999257 D6=56.60794614 D7=-59.31486827 D8=-60.00984504 D9=179.83141386 D10=120.78042355 D11=-120.52224947 D12=0.12065415 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H10\AVANAARTSEN\22-Jan-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\2-Pentene\\0,1\C,-0 .0298446702,0.0430555575,-0.0095740203\C,0.0515790402,0.0888991235,1.4 8993601\C,1.175579515,0.000481697,2.2060225987\C,1.2581107561,0.036399 4665,3.7084408496\C,1.8573995142,-1.2486495912,4.30498453\H,1.93468494 04,-1.1789578945,5.3961604251\H,1.2381194444,-2.1190404978,4.061102931 8\H,2.8634722141,-1.4360335937,3.9103137388\H,1.8779143572,0.890546850 8,4.020946835\H,0.2585575993,0.2089831274,4.1279619927\H,2.1259065391, -0.121725013,1.6798955023\H,-0.8971406443,0.2073043158,2.0179276809\H, -0.6606621942,-0.7894881785,-0.3503259198\H,-0.4787219945,0.9607608659 ,-0.4138939359\H,0.9604193886,-0.0761173163,-0.4625005789\\Version=EM6 4L-G09RevD.01\State=1-A\HF=-196.5404425\RMSD=8.280e-09\RMSF=4.800e-06\ Dipole=-0.0137507,0.0025335,-0.0091233\Quadrupole=0.7077415,-1.237023, 0.5292814,-0.0485614,0.1820008,0.1285038\PG=C01 [X(C5H10)]\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 4 minutes 31.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:37:07 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-13362/324165/Gau-3936.chk" --------- 2-Pentene --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.029987731,0.0281077897,-0.0111450326 C,0,0.0514359794,0.0739513557,1.4883649977 C,0,1.1754364543,-0.0144660708,2.2044515864 C,0,1.2579676953,0.0214516987,3.7068698373 C,0,1.8572564534,-1.263597359,4.3034135177 H,0,1.9345418796,-1.1939056623,5.3945894128 H,0,1.2379763837,-2.1339882656,4.0595319195 H,0,2.8633291533,-1.4509813615,3.9087427265 H,0,1.8777712964,0.875599083,4.0193758227 H,0,0.2584145385,0.1940353596,4.1263909804 H,0,2.1257634783,-0.1366727809,1.67832449 H,0,-0.897283705,0.192356548,2.0163566686 H,0,-0.6608052549,-0.8044359463,-0.3518969321 H,0,-0.4788650553,0.9458130981,-0.4154649482 H,0,0.9602763278,-0.0910650841,-0.4640715912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3357 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0922 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5051 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5383 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1006 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0977 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.3321 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.3424 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.5305 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 106.5121 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.9601 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.9413 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.3578 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 116.0225 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 118.6195 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.432 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 118.7489 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 115.814 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8629 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 109.4403 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 109.5924 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 108.5903 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 109.7481 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 106.3954 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.1247 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 110.9216 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 111.1319 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 108.1756 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 107.7214 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.6149 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 120.7804 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) -59.3882 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -120.5222 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) 59.3092 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 0.1207 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) 179.9521 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.5393 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) -0.3929 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,4) 0.6333 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,11) 179.7797 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 119.1588 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -119.7957 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,10) -3.4779 calculate D2E/DX2 analytically ! ! D14 D(11,3,4,5) -60.0098 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,9) 61.0356 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 177.3534 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 178.1355 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -61.486 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,8) 58.19 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,6) 56.6079 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,7) 176.9865 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,8) -63.3375 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -59.3149 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,7) 61.0636 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,8) -179.2603 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 -0.029988 0.028108 -0.011145 2 6 0 0.051436 0.073951 1.488365 3 6 0 1.175436 -0.014466 2.204452 4 6 0 1.257968 0.021452 3.706870 5 6 0 1.857256 -1.263597 4.303414 6 1 0 1.934542 -1.193906 5.394589 7 1 0 1.237976 -2.133988 4.059532 8 1 0 2.863329 -1.450981 3.908743 9 1 0 1.877771 0.875599 4.019376 10 1 0 0.258415 0.194035 4.126391 11 1 0 2.125763 -0.136673 1.678324 12 1 0 -0.897284 0.192357 2.016357 13 1 0 -0.660805 -0.804436 -0.351897 14 1 0 -0.478865 0.945813 -0.415465 15 1 0 0.960276 -0.091065 -0.464072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502419 0.000000 3 C 2.522643 1.335655 0.000000 4 C 3.934782 2.525913 1.505112 0.000000 5 C 4.883197 3.602016 2.535912 1.538299 0.000000 6 H 5.880022 4.517979 3.484867 2.187063 1.096127 7 H 4.780461 3.590790 2.817376 2.184191 1.095704 8 H 5.091611 4.011283 2.795920 2.187692 1.096841 9 H 4.539040 3.222446 2.139963 1.100629 2.158069 10 H 4.150893 2.648857 2.139685 1.097675 2.170789 11 H 2.743852 2.093629 1.093099 2.212028 2.869346 12 H 2.211322 1.092183 2.091489 2.744477 3.864961 13 H 1.098714 2.159957 3.245112 4.564797 5.312568 14 H 1.098703 2.160077 3.243888 4.567787 5.710234 15 H 1.095430 2.159914 2.678279 4.183065 4.990824 6 7 8 9 10 6 H 0.000000 7 H 1.775201 0.000000 8 H 1.771009 1.769465 0.000000 9 H 2.485414 3.077104 2.529138 0.000000 10 H 2.518752 2.526600 3.088532 1.760198 0.000000 11 H 3.868453 3.232272 2.691872 2.562560 3.096674 12 H 4.620976 3.761088 4.519280 3.489962 2.405803 13 H 6.317406 4.983351 5.566920 5.326811 4.679420 14 H 6.645274 5.697220 5.967718 5.022597 4.662318 15 H 6.040642 4.971282 4.959081 4.677343 4.652552 11 12 13 14 15 11 H 0.000000 12 H 3.059631 0.000000 13 H 3.511790 2.580338 0.000000 14 H 3.512808 2.580025 1.760828 0.000000 15 H 2.439324 3.111813 1.774651 1.774431 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534241 -0.269139 -0.054264 2 6 0 1.171799 0.336493 -0.239264 3 6 0 0.065353 -0.037186 0.408900 4 6 0 -1.302183 0.561722 0.217814 5 6 0 -2.340288 -0.462717 -0.271292 6 1 0 -3.331393 -0.004864 -0.369154 7 1 0 -2.055587 -0.873126 -1.246523 8 1 0 -2.427984 -1.302105 0.429277 9 1 0 -1.651756 0.988032 1.170412 10 1 0 -1.242352 1.396897 -0.491970 11 1 0 0.130822 -0.852566 1.133976 12 1 0 1.103236 1.148972 -0.965928 13 1 0 2.917913 -0.685200 -0.995997 14 1 0 3.264553 0.482560 0.275495 15 1 0 2.519016 -1.073639 0.689050 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1693727 2.0742235 2.0181995 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1776127403 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.37D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324165/Gau-3936.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=11361312. 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) = -196.540442526 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=11317273. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.13D-15 2.08D-09 XBig12= 5.61D+01 5.66D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.13D-15 2.08D-09 XBig12= 5.45D+00 7.54D-01. 45 vectors produced by pass 2 Test12= 3.13D-15 2.08D-09 XBig12= 3.04D-02 4.60D-02. 45 vectors produced by pass 3 Test12= 3.13D-15 2.08D-09 XBig12= 4.01D-05 1.22D-03. 45 vectors produced by pass 4 Test12= 3.13D-15 2.08D-09 XBig12= 2.66D-08 2.28D-05. 15 vectors produced by pass 5 Test12= 3.13D-15 2.08D-09 XBig12= 1.01D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 3.13D-15 2.08D-09 XBig12= 4.90D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 243 with 48 vectors. Isotropic polarizability for W= 0.000000 54.76 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18168 -10.17837 -10.17715 -10.17503 -10.17257 Alpha occ. eigenvalues -- -0.79650 -0.74702 -0.67442 -0.60174 -0.54168 Alpha occ. eigenvalues -- -0.44815 -0.44735 -0.40831 -0.40199 -0.39260 Alpha occ. eigenvalues -- -0.36334 -0.35377 -0.33529 -0.32531 -0.23531 Alpha virt. eigenvalues -- 0.03357 0.11362 0.11958 0.12272 0.15533 Alpha virt. eigenvalues -- 0.16875 0.17316 0.17774 0.18902 0.19050 Alpha virt. eigenvalues -- 0.19610 0.23500 0.26045 0.31753 0.43280 Alpha virt. eigenvalues -- 0.50516 0.51616 0.52921 0.53950 0.56667 Alpha virt. eigenvalues -- 0.59653 0.61140 0.63693 0.64890 0.70469 Alpha virt. eigenvalues -- 0.73658 0.76113 0.78111 0.80327 0.84076 Alpha virt. eigenvalues -- 0.87503 0.88774 0.88942 0.90079 0.91130 Alpha virt. eigenvalues -- 0.92907 0.94860 0.96264 0.97669 1.01815 Alpha virt. eigenvalues -- 1.12769 1.21288 1.28524 1.34460 1.40863 Alpha virt. eigenvalues -- 1.45540 1.54115 1.62997 1.65824 1.77608 Alpha virt. eigenvalues -- 1.80721 1.87255 1.92809 1.96171 1.97183 Alpha virt. eigenvalues -- 1.99752 2.07974 2.14737 2.22983 2.26821 Alpha virt. eigenvalues -- 2.29112 2.30148 2.33991 2.38612 2.43144 Alpha virt. eigenvalues -- 2.50413 2.60599 2.69244 2.85013 2.95242 Alpha virt. eigenvalues -- 4.11820 4.16997 4.28152 4.40102 4.48387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100580 0.368994 -0.025920 0.005642 -0.000139 0.000002 2 C 0.368994 4.822168 0.712641 -0.024280 -0.001577 -0.000020 3 C -0.025920 0.712641 4.822038 0.389180 -0.047513 0.004280 4 C 0.005642 -0.024280 0.389180 4.992996 0.360360 -0.026794 5 C -0.000139 -0.001577 -0.047513 0.360360 5.090479 0.366183 6 H 0.000002 -0.000020 0.004280 -0.026794 0.366183 0.580646 7 H -0.000048 0.001309 0.000038 -0.034964 0.374820 -0.029641 8 H 0.000004 0.000157 -0.003749 -0.036203 0.377962 -0.031103 9 H -0.000204 -0.000164 -0.034606 0.368822 -0.045168 -0.002522 10 H 0.000118 -0.006372 -0.041334 0.372515 -0.035749 -0.002584 11 H -0.012342 -0.046751 0.358920 -0.058937 -0.001234 -0.000097 12 H -0.059047 0.363474 -0.045626 -0.013153 0.000262 -0.000012 13 H 0.367632 -0.030756 -0.000923 -0.000115 0.000017 0.000000 14 H 0.367197 -0.030619 -0.000804 -0.000189 -0.000004 0.000000 15 H 0.373200 -0.035568 -0.005633 0.000059 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000048 0.000004 -0.000204 0.000118 -0.012342 -0.059047 2 C 0.001309 0.000157 -0.000164 -0.006372 -0.046751 0.363474 3 C 0.000038 -0.003749 -0.034606 -0.041334 0.358920 -0.045626 4 C -0.034964 -0.036203 0.368822 0.372515 -0.058937 -0.013153 5 C 0.374820 0.377962 -0.045168 -0.035749 -0.001234 0.000262 6 H -0.029641 -0.031103 -0.002522 -0.002584 -0.000097 -0.000012 7 H 0.569944 -0.031708 0.005512 -0.004321 -0.000110 0.000064 8 H -0.031708 0.577294 -0.003911 0.004989 0.003820 0.000020 9 H 0.005512 -0.003911 0.610037 -0.036463 -0.001630 0.000187 10 H -0.004321 0.004989 -0.036463 0.599005 0.005421 0.007800 11 H -0.000110 0.003820 -0.001630 0.005421 0.626672 0.007222 12 H 0.000064 0.000020 0.000187 0.007800 0.007222 0.619783 13 H -0.000005 0.000000 -0.000004 0.000002 0.000161 -0.000651 14 H 0.000001 0.000000 0.000021 -0.000003 0.000177 -0.000586 15 H 0.000001 0.000000 0.000000 0.000018 0.007359 0.004743 13 14 15 1 C 0.367632 0.367197 0.373200 2 C -0.030756 -0.030619 -0.035568 3 C -0.000923 -0.000804 -0.005633 4 C -0.000115 -0.000189 0.000059 5 C 0.000017 -0.000004 -0.000001 6 H 0.000000 0.000000 0.000000 7 H -0.000005 0.000001 0.000001 8 H 0.000000 0.000000 0.000000 9 H -0.000004 0.000021 0.000000 10 H 0.000002 -0.000003 0.000018 11 H 0.000161 0.000177 0.007359 12 H -0.000651 -0.000586 0.004743 13 H 0.577894 -0.037284 -0.028615 14 H -0.037284 0.578104 -0.028738 15 H -0.028615 -0.028738 0.562722 Mulliken charges: 1 1 C -0.485672 2 C -0.092638 3 C -0.080990 4 C -0.294938 5 C -0.438699 6 H 0.141660 7 H 0.149110 8 H 0.142427 9 H 0.140092 10 H 0.136957 11 H 0.111347 12 H 0.115520 13 H 0.152646 14 H 0.152727 15 H 0.150452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029846 2 C 0.022882 3 C 0.030356 4 C -0.017889 5 C -0.005502 APT charges: 1 1 C 0.087033 2 C 0.033987 3 C -0.002373 4 C 0.141870 5 C 0.094489 6 H -0.049704 7 H -0.023926 8 H -0.027335 9 H -0.069632 10 H -0.050096 11 H -0.019023 12 H -0.018862 13 H -0.038148 14 H -0.038380 15 H -0.019900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009394 2 C 0.015125 3 C -0.021396 4 C 0.022142 5 C -0.006477 Electronic spatial extent (au): = 662.1237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0360 Y= 0.0140 Z= -0.0176 Tot= 0.0424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9105 YY= -33.1439 ZZ= -32.9859 XY= -0.3073 XZ= -0.6312 YZ= -1.1142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7696 YY= -0.4638 ZZ= -0.3058 XY= -0.3073 XZ= -0.6312 YZ= -1.1142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5021 YYY= 0.0224 ZZZ= -0.3689 XYY= 0.2884 XXY= 1.3834 XXZ= -0.2581 XZZ= -0.0576 YZZ= -0.5925 YYZ= -0.0521 XYZ= -0.3397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.5371 YYYY= -99.6709 ZZZZ= -77.0224 XXXY= -1.3624 XXXZ= -2.0361 YYYX= -0.2376 YYYZ= -2.8911 ZZZX= -2.0561 ZZZY= -0.3661 XXYY= -138.7473 XXZZ= -134.6868 YYZZ= -27.5585 XXYZ= -0.3259 YYXZ= -0.5653 ZZXY= -1.1215 N-N= 1.681776127403D+02 E-N=-7.900850638552D+02 KE= 1.945121477854D+02 Exact polarizability: 74.097 0.577 45.111 -5.870 -4.827 45.083 Approx polarizability: 91.314 3.269 62.204 -13.028 -9.295 65.411 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 --- -7.6735 -0.0009 0.0004 0.0006 0.9476 27.4706 Low frequencies --- 95.2476 174.2292 210.4049 Diagonal vibrational polarizability: 1.3235112 1.7258588 2.0364103 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 -- 94.8111 174.2108 210.4040 Red. masses -- 1.9898 1.9267 1.2177 Frc consts -- 0.0105 0.0345 0.0318 IR Inten -- 0.2828 0.6729 0.1412 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.07 0.08 0.13 0.05 -0.02 -0.04 0.06 2 6 0.06 0.05 0.03 -0.02 -0.11 -0.06 0.03 0.04 -0.04 3 6 0.00 -0.10 -0.16 0.02 -0.12 0.00 0.00 0.04 -0.08 4 6 0.02 -0.02 -0.10 0.03 -0.06 0.03 -0.02 0.01 0.00 5 6 -0.12 0.02 0.12 -0.11 0.10 -0.02 0.00 -0.02 0.02 6 1 -0.09 0.11 0.17 -0.06 0.24 0.09 -0.12 -0.19 0.51 7 1 -0.26 -0.13 0.14 -0.22 0.19 -0.09 -0.25 0.34 -0.20 8 1 -0.13 0.11 0.24 -0.17 0.03 -0.12 0.41 -0.27 -0.21 9 1 0.15 0.10 -0.10 0.09 -0.09 0.06 0.03 -0.07 0.05 10 1 0.02 -0.09 -0.18 0.08 -0.02 0.09 -0.11 0.06 0.05 11 1 -0.06 -0.24 -0.31 0.06 -0.02 0.10 0.01 0.02 -0.10 12 1 0.13 0.20 0.19 -0.11 -0.21 -0.16 0.10 0.04 -0.04 13 1 0.21 0.31 0.01 0.09 -0.14 0.17 -0.03 -0.21 0.13 14 1 -0.02 -0.03 0.38 -0.02 0.36 -0.26 0.04 -0.06 -0.03 15 1 -0.03 -0.17 -0.16 0.25 0.39 0.33 -0.10 0.07 0.18 4 5 6 A A A Frequencies -- 214.6701 306.6674 408.5521 Red. masses -- 1.3049 1.7531 2.5567 Frc consts -- 0.0354 0.0971 0.2514 IR Inten -- 0.7788 0.9653 1.3023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.04 0.03 -0.09 0.08 -0.06 -0.02 2 6 -0.03 -0.10 -0.11 -0.02 -0.04 0.14 0.11 0.09 0.01 3 6 0.01 0.03 0.03 -0.03 -0.03 0.13 0.11 0.16 0.08 4 6 0.00 0.02 0.03 0.02 0.02 -0.12 -0.06 -0.14 0.00 5 6 0.02 0.01 0.00 -0.02 0.01 -0.01 -0.20 -0.03 -0.05 6 1 -0.01 -0.03 0.11 -0.09 -0.08 0.36 -0.09 0.21 0.00 7 1 -0.02 0.13 -0.06 -0.27 0.20 -0.16 -0.33 -0.03 -0.09 8 1 0.11 -0.06 -0.08 0.27 -0.12 -0.13 -0.40 -0.05 -0.10 9 1 0.00 -0.01 0.03 -0.06 0.26 -0.25 -0.11 -0.18 0.00 10 1 -0.01 0.03 0.04 0.16 -0.13 -0.29 -0.15 -0.10 0.03 11 1 0.05 0.16 0.17 -0.12 0.01 0.18 0.25 0.33 0.26 12 1 -0.07 -0.22 -0.24 -0.10 -0.06 0.13 0.12 -0.08 -0.18 13 1 0.33 0.43 -0.01 -0.09 0.18 -0.21 -0.01 -0.01 -0.07 14 1 -0.21 0.02 0.52 0.04 0.04 -0.13 0.21 -0.22 0.05 15 1 -0.08 -0.24 -0.26 0.23 -0.07 -0.19 -0.03 -0.15 -0.12 7 8 9 A A A Frequencies -- 489.5328 769.3843 814.3977 Red. masses -- 2.5793 1.2981 1.3548 Frc consts -- 0.3642 0.4527 0.5294 IR Inten -- 0.0608 0.9916 1.3858 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.01 -0.02 2 6 0.08 -0.13 0.05 0.00 -0.02 -0.08 -0.02 -0.06 -0.04 3 6 -0.10 0.07 -0.08 0.04 0.04 0.07 0.03 0.08 0.09 4 6 -0.18 0.12 0.04 -0.04 0.01 0.07 0.05 0.00 -0.06 5 6 -0.04 -0.04 0.00 -0.04 -0.03 0.00 0.01 -0.02 -0.04 6 1 -0.11 -0.22 -0.13 -0.02 -0.01 -0.11 0.04 0.10 0.20 7 1 0.14 -0.06 0.06 0.13 0.19 -0.04 -0.35 -0.30 -0.02 8 1 0.05 0.00 0.05 -0.15 -0.18 -0.20 0.06 0.19 0.21 9 1 -0.14 -0.10 0.15 -0.10 0.44 -0.15 -0.19 -0.36 0.02 10 1 -0.34 0.24 0.17 0.06 -0.29 -0.28 0.02 0.23 0.22 11 1 -0.29 0.01 -0.11 0.05 -0.27 -0.27 -0.11 -0.21 -0.23 12 1 0.22 -0.07 0.09 0.08 0.30 0.27 0.07 0.25 0.30 13 1 0.18 0.08 -0.08 0.25 -0.10 0.10 0.15 -0.02 0.06 14 1 0.09 0.14 -0.12 -0.10 0.08 0.05 -0.19 0.14 0.01 15 1 0.49 -0.03 -0.03 -0.03 0.08 0.09 0.02 0.07 0.07 10 11 12 A A A Frequencies -- 892.5380 960.0202 1012.1057 Red. masses -- 1.6013 1.9386 1.0717 Frc consts -- 0.7516 1.0527 0.6468 IR Inten -- 1.7021 7.1367 22.8869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.03 0.16 -0.01 -0.03 -0.01 0.01 0.03 2 6 0.00 -0.06 0.04 -0.08 0.05 -0.02 0.01 0.02 0.02 3 6 -0.06 0.11 -0.07 -0.09 -0.01 0.02 0.02 0.04 0.04 4 6 0.04 -0.10 0.00 -0.08 -0.09 -0.03 -0.01 0.00 0.01 5 6 0.09 0.00 0.06 0.14 0.06 0.04 0.01 0.00 -0.01 6 1 0.29 0.43 0.06 0.26 0.35 0.16 0.00 0.01 0.03 7 1 -0.01 0.21 -0.06 -0.07 0.07 -0.02 -0.04 -0.03 -0.01 8 1 -0.30 -0.13 -0.15 -0.05 0.09 0.04 0.01 0.02 0.02 9 1 0.09 -0.03 -0.01 -0.24 -0.11 -0.08 -0.11 0.06 -0.05 10 1 -0.23 -0.19 -0.13 -0.17 -0.11 -0.07 0.06 -0.01 0.01 11 1 -0.13 0.09 -0.09 -0.19 -0.04 0.00 -0.06 -0.47 -0.53 12 1 0.26 -0.01 0.06 -0.35 0.03 -0.03 -0.06 -0.43 -0.48 13 1 -0.15 0.20 -0.10 0.26 -0.27 0.12 -0.14 0.08 -0.06 14 1 -0.21 0.20 -0.14 0.30 -0.24 0.17 0.07 -0.04 -0.03 15 1 0.31 -0.06 -0.02 -0.24 0.04 0.02 0.06 -0.03 -0.02 13 14 15 A A A Frequencies -- 1039.0413 1078.6838 1091.1820 Red. masses -- 1.6345 1.5397 2.1087 Frc consts -- 1.0397 1.0555 1.4793 IR Inten -- 6.5465 0.0468 1.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.04 0.03 0.10 0.10 -0.08 0.06 -0.08 2 6 -0.01 -0.03 0.03 -0.02 -0.11 -0.11 0.12 -0.07 0.06 3 6 -0.03 0.04 0.01 0.01 0.03 0.03 0.11 0.00 0.06 4 6 0.14 0.10 -0.01 -0.01 -0.02 -0.02 -0.09 -0.07 -0.13 5 6 -0.06 -0.13 0.01 -0.01 0.02 0.01 -0.01 0.10 0.08 6 1 0.06 0.11 -0.08 -0.03 -0.04 -0.04 -0.09 -0.15 -0.19 7 1 -0.06 0.07 -0.08 0.07 0.04 0.02 0.38 0.27 0.12 8 1 -0.33 -0.27 -0.20 0.03 0.00 -0.01 0.13 -0.04 -0.08 9 1 0.38 -0.03 0.14 0.05 -0.04 0.01 0.14 -0.24 0.04 10 1 -0.12 0.16 0.05 -0.04 0.01 0.00 -0.47 0.05 -0.02 11 1 -0.46 -0.05 -0.06 -0.03 -0.06 -0.05 -0.14 -0.12 -0.05 12 1 -0.29 -0.09 -0.01 0.06 0.21 0.24 -0.02 -0.10 0.05 13 1 0.07 -0.14 0.06 -0.59 0.06 -0.14 0.08 -0.08 0.06 14 1 0.12 -0.12 0.12 0.52 -0.30 -0.11 -0.15 0.04 0.10 15 1 -0.30 0.08 0.00 -0.09 -0.19 -0.22 -0.39 0.17 0.04 16 17 18 A A A Frequencies -- 1112.2746 1191.2256 1290.6214 Red. masses -- 1.9528 2.0234 1.2297 Frc consts -- 1.4234 1.6917 1.2068 IR Inten -- 1.3301 0.3017 0.5064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.02 -0.01 0.08 -0.07 -0.01 -0.03 0.03 2 6 0.12 -0.07 0.03 0.07 -0.09 0.07 0.01 0.01 -0.01 3 6 0.07 -0.10 -0.04 -0.10 0.11 -0.07 0.06 0.01 -0.01 4 6 -0.09 0.13 0.06 0.03 -0.11 0.11 -0.01 -0.02 0.07 5 6 0.07 -0.07 -0.03 -0.01 0.04 -0.07 0.01 0.03 -0.09 6 1 0.23 0.33 0.20 -0.11 -0.14 0.09 -0.06 -0.08 0.13 7 1 -0.36 -0.12 -0.13 -0.03 -0.20 0.03 -0.15 -0.25 -0.02 8 1 -0.24 0.02 0.04 0.23 0.18 0.15 0.13 0.21 0.14 9 1 -0.47 0.16 -0.10 0.03 0.18 -0.02 0.36 0.20 0.10 10 1 -0.21 0.01 -0.09 0.46 -0.27 -0.03 -0.52 -0.22 -0.22 11 1 0.11 0.04 0.12 -0.20 0.12 -0.05 -0.23 0.00 0.01 12 1 0.11 -0.08 0.02 0.24 -0.11 0.03 -0.40 0.04 0.06 13 1 -0.14 -0.02 -0.01 0.03 -0.15 0.05 -0.03 0.07 -0.03 14 1 0.03 -0.05 0.03 0.05 -0.07 0.14 -0.04 0.04 -0.06 15 1 -0.32 0.07 -0.04 -0.44 0.15 -0.01 0.10 -0.04 0.01 19 20 21 A A A Frequencies -- 1334.0952 1349.0370 1387.6663 Red. masses -- 1.2296 1.2753 1.4276 Frc consts -- 1.2894 1.3674 1.6197 IR Inten -- 8.6369 2.8280 1.0842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.02 -0.02 -0.01 -0.03 0.03 2 6 -0.05 -0.05 0.06 -0.02 0.06 -0.05 0.07 0.01 -0.03 3 6 -0.03 0.03 0.01 -0.02 -0.07 0.09 0.05 0.01 -0.01 4 6 -0.07 0.02 -0.04 -0.04 0.00 -0.01 -0.15 -0.03 -0.03 5 6 0.03 -0.03 -0.02 0.03 -0.01 -0.02 0.04 -0.04 0.01 6 1 0.08 0.10 0.06 0.03 0.02 0.06 0.10 0.12 0.04 7 1 -0.09 -0.01 -0.06 -0.09 -0.06 -0.04 -0.04 0.09 -0.06 8 1 -0.03 0.06 0.06 -0.03 0.05 0.04 -0.10 0.01 0.05 9 1 0.56 0.10 0.16 0.39 0.07 0.13 0.31 0.15 0.07 10 1 0.00 0.07 0.03 -0.07 -0.01 -0.01 0.64 0.14 0.22 11 1 0.72 -0.06 -0.17 -0.35 -0.06 0.13 -0.36 0.04 0.07 12 1 0.00 -0.04 0.06 0.76 0.00 -0.20 -0.35 0.07 0.06 13 1 0.04 -0.10 0.04 0.07 -0.03 0.03 -0.06 0.13 -0.06 14 1 0.03 -0.05 0.09 0.06 -0.05 0.01 -0.08 0.09 -0.10 15 1 -0.04 0.03 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.03 22 23 24 A A A Frequencies -- 1436.7631 1443.0604 1510.2623 Red. masses -- 1.2262 1.2628 1.0460 Frc consts -- 1.4914 1.5494 1.4056 IR Inten -- 0.5356 2.1546 6.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.13 -0.05 0.01 0.01 0.04 0.04 2 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.01 3 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 5 6 0.09 0.09 0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 6 1 -0.17 -0.50 -0.18 0.03 0.10 0.04 -0.01 -0.02 0.00 7 1 -0.48 -0.28 0.01 0.10 0.05 0.00 -0.01 0.04 -0.02 8 1 -0.40 -0.20 -0.34 0.08 0.04 0.07 -0.02 0.03 0.03 9 1 0.02 0.00 0.00 0.02 -0.01 0.01 0.01 -0.09 0.05 10 1 0.04 0.01 0.02 -0.07 0.00 -0.02 0.04 -0.06 -0.08 11 1 0.03 0.01 -0.01 0.04 -0.02 0.00 0.00 -0.01 -0.01 12 1 0.01 0.00 0.01 0.09 0.01 -0.03 -0.01 -0.03 -0.03 13 1 -0.10 0.01 -0.05 -0.48 0.09 -0.28 0.13 -0.39 0.25 14 1 -0.08 0.08 0.02 -0.39 0.41 0.06 -0.15 0.32 -0.33 15 1 -0.11 0.01 0.02 -0.52 0.05 0.09 -0.14 -0.47 -0.51 25 26 27 A A A Frequencies -- 1512.2879 1523.6288 1527.8695 Red. masses -- 1.0709 1.0522 1.0413 Frc consts -- 1.4430 1.4391 1.4322 IR Inten -- 1.2436 7.5454 4.4550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.04 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 4 6 -0.02 0.07 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 6 1 -0.05 -0.13 -0.03 0.02 0.04 -0.04 -0.15 -0.20 0.66 7 1 -0.05 0.23 -0.11 -0.02 -0.07 0.02 0.45 -0.04 0.12 8 1 -0.13 0.15 0.17 0.06 -0.05 -0.05 -0.51 0.07 -0.02 9 1 0.02 -0.57 0.29 0.02 0.00 0.00 -0.03 -0.01 -0.03 10 1 0.22 -0.38 -0.46 -0.04 0.00 0.00 0.01 0.05 0.03 11 1 0.00 -0.01 -0.01 0.09 -0.01 -0.01 0.03 0.00 -0.01 12 1 -0.03 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.10 -0.05 0.39 0.49 -0.05 0.03 0.04 0.00 14 1 0.03 -0.05 0.02 0.24 0.01 -0.58 0.02 0.00 -0.04 15 1 0.00 0.08 0.09 -0.41 0.04 0.08 -0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1537.4483 1759.4661 3017.0635 Red. masses -- 1.0675 5.8026 1.0659 Frc consts -- 1.4867 10.5836 5.7168 IR Inten -- 3.7609 0.5447 37.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.42 0.07 -0.18 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.42 -0.07 0.18 0.00 0.00 0.00 4 6 -0.04 0.04 0.00 0.06 0.00 -0.02 0.02 -0.05 -0.05 5 6 -0.03 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.10 0.30 0.16 0.00 -0.03 0.00 0.05 -0.03 0.01 7 1 0.16 -0.53 0.28 -0.03 -0.01 -0.01 0.02 -0.02 -0.05 8 1 0.23 -0.34 -0.41 -0.02 0.00 -0.01 0.00 0.01 0.00 9 1 0.06 -0.22 0.14 0.13 -0.03 0.03 -0.29 0.34 0.81 10 1 0.15 -0.13 -0.18 -0.17 0.02 0.00 0.03 0.26 -0.25 11 1 0.00 -0.01 0.00 0.41 -0.18 0.06 0.00 0.02 -0.01 12 1 -0.02 0.00 0.00 -0.42 0.18 -0.05 0.00 -0.01 0.01 13 1 -0.04 -0.04 0.00 -0.18 -0.03 -0.03 -0.01 0.01 0.01 14 1 -0.03 0.00 0.05 -0.15 0.07 0.08 -0.01 -0.01 0.00 15 1 0.04 -0.01 -0.01 0.18 -0.03 -0.02 0.00 0.01 -0.01 31 32 33 A A A Frequencies -- 3029.0954 3045.4227 3065.2698 Red. masses -- 1.0375 1.0352 1.0957 Frc consts -- 5.6090 5.6568 6.0656 IR Inten -- 39.5892 33.1731 12.2808 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.07 5 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.00 0.01 -0.02 6 1 -0.02 0.01 0.00 0.51 -0.25 0.05 0.08 -0.04 0.00 7 1 0.00 0.00 -0.01 -0.15 0.19 0.47 -0.04 0.06 0.13 8 1 0.00 -0.01 0.01 0.04 0.48 -0.41 -0.01 -0.12 0.10 9 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.11 -0.14 -0.28 10 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.05 0.68 -0.59 11 1 0.00 -0.02 0.01 0.00 -0.02 0.02 0.01 -0.09 0.08 12 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.01 -0.03 0.02 13 1 -0.21 0.25 0.56 -0.01 0.01 0.01 0.00 -0.01 -0.01 14 1 -0.41 -0.45 -0.20 -0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 0.02 0.31 -0.28 0.00 0.01 -0.01 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3074.0887 3110.4975 3112.2288 Red. masses -- 1.1001 1.1013 1.0980 Frc consts -- 6.1251 6.2780 6.2658 IR Inten -- 28.7935 34.0459 5.5177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.07 0.01 0.01 -0.01 0.02 0.06 -0.06 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.04 0.06 -0.05 0.01 -0.02 0.01 6 1 0.00 0.00 0.00 0.54 -0.25 0.04 -0.15 0.07 -0.01 7 1 0.00 0.00 0.00 -0.06 0.08 0.16 0.01 -0.02 -0.03 8 1 0.00 0.00 0.00 -0.06 -0.52 0.44 0.02 0.14 -0.12 9 1 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 -0.01 -0.01 10 1 0.00 0.00 0.00 -0.01 -0.12 0.10 0.00 0.06 -0.05 11 1 0.00 0.00 0.00 -0.01 0.15 -0.13 -0.01 0.01 -0.01 12 1 0.00 0.00 0.00 -0.01 0.07 -0.06 -0.02 0.26 -0.23 13 1 -0.25 0.25 0.61 -0.02 0.03 0.06 -0.08 0.11 0.21 14 1 0.47 0.49 0.20 -0.05 -0.05 -0.03 -0.16 -0.17 -0.09 15 1 0.00 -0.01 -0.01 0.00 -0.15 0.14 -0.02 -0.60 0.56 37 38 39 A A A Frequencies -- 3119.0242 3122.9525 3136.1821 Red. masses -- 1.1017 1.0917 1.0892 Frc consts -- 6.3147 6.2732 6.3119 IR Inten -- 36.7430 26.8854 65.3070 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 0.02 -0.02 2 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.06 -0.05 3 6 0.00 -0.02 0.02 0.00 -0.06 0.05 0.00 0.02 -0.01 4 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 5 6 0.06 -0.03 -0.06 -0.01 0.00 0.03 0.00 0.00 0.00 6 1 -0.47 0.22 -0.06 0.07 -0.03 0.01 0.01 0.00 0.00 7 1 -0.20 0.28 0.68 0.07 -0.10 -0.23 -0.01 0.01 0.02 8 1 0.00 -0.13 0.09 0.01 0.15 -0.12 0.00 -0.03 0.02 9 1 -0.03 0.04 0.08 0.03 -0.04 -0.08 -0.01 0.01 0.02 10 1 0.00 -0.03 0.02 0.01 0.10 -0.09 0.00 -0.05 0.04 11 1 -0.02 0.23 -0.20 -0.05 0.66 -0.59 0.02 -0.19 0.17 12 1 0.00 -0.05 0.04 0.02 -0.19 0.17 0.06 -0.66 0.59 13 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.05 0.10 14 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.08 -0.08 -0.04 15 1 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.24 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 105.113986 870.080407 894.233324 X 0.999998 -0.001477 0.001319 Y 0.001656 0.989005 -0.147872 Z -0.001086 0.147874 0.989006 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.82400 0.09955 0.09686 Rotational constants (GHZ): 17.16937 2.07422 2.01820 Zero-point vibrational energy 360696.4 (Joules/Mol) 86.20851 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.41 250.65 302.72 308.86 441.23 (Kelvin) 587.81 704.33 1106.97 1171.74 1284.16 1381.25 1456.19 1494.95 1551.98 1569.97 1600.31 1713.91 1856.91 1919.46 1940.96 1996.54 2067.18 2076.24 2172.93 2175.84 2192.16 2198.26 2212.04 2531.48 4340.88 4358.19 4381.68 4410.23 4422.92 4475.31 4477.80 4487.57 4493.23 4512.26 Zero-point correction= 0.137382 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.107579 Sum of electronic and zero-point Energies= -196.403061 Sum of electronic and thermal Energies= -196.396357 Sum of electronic and thermal Enthalpies= -196.395413 Sum of electronic and thermal Free Energies= -196.432863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 22.932 78.821 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.906 Vibrational 88.638 16.970 14.257 Vibration 1 0.603 1.953 3.558 Vibration 2 0.627 1.874 2.390 Vibration 3 0.643 1.825 2.040 Vibration 4 0.645 1.819 2.004 Vibration 5 0.697 1.661 1.380 Vibration 6 0.773 1.452 0.932 Vibration 7 0.845 1.273 0.685 Q Log10(Q) Ln(Q) Total Bot 0.328840D-49 -49.483015 -113.938852 Total V=0 0.510728D+14 13.708189 31.564272 Vib (Bot) 0.139307D-61 -61.856027 -142.428765 Vib (Bot) 1 0.216671D+01 0.335801 0.773211 Vib (Bot) 2 0.115519D+01 0.062652 0.144262 Vib (Bot) 3 0.943823D+00 -0.025110 -0.057817 Vib (Bot) 4 0.923468D+00 -0.034578 -0.079619 Vib (Bot) 5 0.617793D+00 -0.209157 -0.481601 Vib (Bot) 6 0.433516D+00 -0.362995 -0.835828 Vib (Bot) 7 0.338841D+00 -0.470005 -1.082225 Vib (V=0) 0.216360D+02 1.335177 3.074360 Vib (V=0) 1 0.272366D+01 0.435152 1.001975 Vib (V=0) 2 0.175875D+01 0.245205 0.564604 Vib (V=0) 3 0.156808D+01 0.195369 0.449854 Vib (V=0) 4 0.155014D+01 0.190371 0.438345 Vib (V=0) 5 0.129478D+01 0.112195 0.258338 Vib (V=0) 6 0.116177D+01 0.065119 0.149942 Vib (V=0) 7 0.110400D+01 0.042968 0.098938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362830 16.953543 Rotational 0.102372D+06 5.010182 11.536370 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005763 -0.000000976 0.000001772 2 6 0.000002135 -0.000000265 -0.000007565 3 6 -0.000002268 -0.000003298 0.000000615 4 6 -0.000003945 0.000012207 -0.000001449 5 6 -0.000004142 -0.000011079 0.000006235 6 1 -0.000006599 0.000000123 0.000002085 7 1 -0.000009427 0.000004283 0.000001802 8 1 -0.000008118 -0.000003495 0.000004499 9 1 0.000003365 -0.000002565 0.000001527 10 1 0.000003389 0.000002266 0.000000337 11 1 0.000002054 -0.000006106 0.000000258 12 1 0.000003209 0.000006450 -0.000001141 13 1 0.000004707 0.000004051 -0.000000432 14 1 0.000007027 0.000003890 -0.000006431 15 1 0.000002851 -0.000005485 -0.000002112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012207 RMS 0.000004800 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005545 RMS 0.000002120 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 --- 0.00239 0.00245 0.00264 0.01629 0.02120 Eigenvalues --- 0.03128 0.04109 0.04505 0.04757 0.04790 Eigenvalues --- 0.05957 0.06062 0.08026 0.10672 0.11510 Eigenvalues --- 0.12396 0.12623 0.12839 0.13637 0.14290 Eigenvalues --- 0.14781 0.15846 0.17025 0.18393 0.20097 Eigenvalues --- 0.28667 0.30973 0.31859 0.32714 0.32909 Eigenvalues --- 0.33586 0.33702 0.33762 0.33935 0.34560 Eigenvalues --- 0.34694 0.34726 0.35030 0.63449 Angle between quadratic step and forces= 69.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 0.00000 0.00000 0.00000 0.00000 2.83916 R2 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07626 R3 2.07625 0.00000 0.00000 0.00001 0.00001 2.07626 R4 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R5 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R6 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R7 2.84425 0.00001 0.00000 0.00001 0.00001 2.84426 R8 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R9 2.90696 0.00001 0.00000 0.00003 0.00003 2.90700 R10 2.07989 0.00000 0.00000 0.00000 0.00000 2.07988 R11 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 R12 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R13 2.07058 0.00000 0.00000 -0.00001 -0.00001 2.07057 R14 2.07273 0.00000 0.00000 -0.00001 -0.00001 2.07272 A1 1.94311 0.00000 0.00000 -0.00001 -0.00001 1.94310 A2 1.94329 0.00000 0.00000 0.00002 0.00002 1.94331 A3 1.94657 0.00000 0.00000 0.00002 0.00002 1.94659 A4 1.85899 0.00000 0.00000 0.00000 0.00000 1.85898 A5 1.88426 0.00000 0.00000 -0.00003 -0.00003 1.88423 A6 1.88393 0.00000 0.00000 0.00000 0.00000 1.88393 A7 2.18791 0.00000 0.00000 0.00000 0.00000 2.18791 A8 2.02497 0.00000 0.00000 0.00001 0.00001 2.02499 A9 2.07030 0.00000 0.00000 -0.00002 -0.00002 2.07029 A10 2.18920 0.00001 0.00000 0.00003 0.00003 2.18923 A11 2.07256 0.00000 0.00000 -0.00002 -0.00002 2.07254 A12 2.02134 0.00000 0.00000 -0.00001 -0.00001 2.02132 A13 1.96983 -0.00001 0.00000 -0.00005 -0.00005 1.96978 A14 1.91009 0.00000 0.00000 0.00003 0.00003 1.91013 A15 1.91275 0.00000 0.00000 0.00003 0.00003 1.91278 A16 1.89526 0.00000 0.00000 0.00000 0.00000 1.89526 A17 1.91547 0.00000 0.00000 -0.00003 -0.00003 1.91543 A18 1.85695 0.00000 0.00000 0.00002 0.00002 1.85697 A19 1.93949 0.00000 0.00000 0.00001 0.00001 1.93950 A20 1.93595 0.00000 0.00000 -0.00003 -0.00003 1.93592 A21 1.93962 0.00000 0.00000 -0.00002 -0.00002 1.93960 A22 1.88802 0.00000 0.00000 0.00002 0.00002 1.88804 A23 1.88009 0.00000 0.00000 0.00000 0.00000 1.88010 A24 1.87823 0.00000 0.00000 0.00002 0.00002 1.87825 D1 2.10802 0.00000 0.00000 -0.00005 -0.00005 2.10796 D2 -1.03652 0.00000 0.00000 -0.00004 -0.00004 -1.03656 D3 -2.10351 0.00000 0.00000 -0.00005 -0.00005 -2.10356 D4 1.03514 0.00000 0.00000 -0.00004 -0.00004 1.03510 D5 0.00211 0.00000 0.00000 -0.00002 -0.00002 0.00208 D6 3.14076 0.00000 0.00000 -0.00002 -0.00002 3.14074 D7 -3.13355 0.00000 0.00000 0.00004 0.00004 -3.13351 D8 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D9 0.01105 0.00000 0.00000 0.00004 0.00004 0.01109 D10 3.13775 0.00000 0.00000 -0.00001 -0.00001 3.13774 D11 2.07971 0.00000 0.00000 -0.00017 -0.00017 2.07954 D12 -2.09083 0.00000 0.00000 -0.00018 -0.00018 -2.09101 D13 -0.06070 0.00000 0.00000 -0.00012 -0.00012 -0.06082 D14 -1.04737 0.00000 0.00000 -0.00013 -0.00013 -1.04750 D15 1.06527 0.00000 0.00000 -0.00014 -0.00014 1.06513 D16 3.09540 0.00000 0.00000 -0.00008 -0.00008 3.09532 D17 3.10905 0.00000 0.00000 0.00004 0.00004 3.10909 D18 -1.07313 0.00000 0.00000 0.00005 0.00005 -1.07308 D19 1.01561 0.00000 0.00000 0.00004 0.00004 1.01565 D20 0.98800 0.00000 0.00000 0.00003 0.00003 0.98802 D21 3.08900 0.00000 0.00000 0.00004 0.00004 3.08904 D22 -1.10545 0.00000 0.00000 0.00003 0.00003 -1.10542 D23 -1.03524 0.00000 0.00000 0.00003 0.00003 -1.03521 D24 1.06576 0.00000 0.00000 0.00004 0.00004 1.06580 D25 -3.12868 0.00000 0.00000 0.00003 0.00003 -3.12865 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.135062D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3357 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5051 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0931 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5383 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0977 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.3321 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.3424 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.5305 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.5121 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9601 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3578 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.0225 -DE/DX = 0.0 ! ! A9 A(3,2,12) 118.6195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.432 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.7489 -DE/DX = 0.0 ! ! A12 A(4,3,11) 115.814 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8629 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.4403 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.5924 -DE/DX = 0.0 ! ! A16 A(5,4,9) 108.5903 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.7481 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.3954 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1247 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.9216 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.1319 -DE/DX = 0.0 ! ! A22 A(6,5,7) 108.1756 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.7214 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.6149 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 120.7804 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -59.3882 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -120.5222 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 59.3092 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 0.1207 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 179.9521 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5393 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -0.3929 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.6333 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 179.7797 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 119.1588 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -119.7957 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) -3.4779 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) -60.0098 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) 61.0356 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 177.3534 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 178.1355 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -61.486 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 58.19 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 56.6079 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 176.9865 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -63.3375 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -59.3149 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 61.0636 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:39:15 2019.