Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324164/Gau-3907.inp" -scrdir="/scratch/webmo-13362/324164/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3908. 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; --------- 1-pentene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 H 10 B10 9 A9 1 D8 0 H 10 B11 9 A10 1 D9 0 H 9 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.309 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 -180. D7 124.99486 D8 0. D9 -180. D10 -55.00514 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(1,9) 1.54 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) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(9,10) 1.309 estimate D2E/DX2 ! ! R12 R(9,13) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.09 estimate D2E/DX2 ! ! R14 R(10,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 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(9,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A20 A(1,9,13) 120.0 estimate D2E/DX2 ! ! A21 A(10,9,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,12) 120.0 estimate D2E/DX2 ! ! A24 A(11,10,12) 120.0 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(14,1,2,8) -60.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(15,1,2,8) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 124.9949 estimate D2E/DX2 ! ! D11 D(2,1,9,13) -55.0051 estimate D2E/DX2 ! ! D12 D(14,1,9,10) -115.0051 estimate D2E/DX2 ! ! D13 D(14,1,9,13) 64.9949 estimate D2E/DX2 ! ! D14 D(15,1,9,10) 4.9949 estimate D2E/DX2 ! ! D15 D(15,1,9,13) -175.0051 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D21 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D23 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D24 D(8,2,3,6) 180.0 estimate D2E/DX2 ! ! D25 D(1,9,10,11) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,10,12) -180.0 estimate D2E/DX2 ! ! D27 D(13,9,10,11) -180.0 estimate D2E/DX2 ! ! D28 D(13,9,10,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 76 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 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 6 0 -1.852282 0.928671 -1.344456 11 1 0 -1.157995 1.701973 -1.673197 12 1 0 -2.879943 0.928672 -1.707790 13 1 0 -2.146213 -0.773302 -0.184593 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 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 H 2.163046 1.090000 2.163046 2.488748 3.059760 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 C 1.540000 2.514809 3.875582 4.669429 4.162607 10 C 2.470008 3.551544 4.829616 5.649821 5.205078 11 H 2.652782 3.816058 4.857512 5.736494 5.271351 12 H 3.474630 4.438991 5.811503 6.569697 6.191388 13 H 2.288733 2.859798 4.307309 4.961824 4.520620 14 H 1.090000 2.163046 2.740870 3.737486 2.514809 15 H 1.090000 2.163046 2.740870 3.737486 3.080996 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 C 4.162607 2.740870 2.740870 0.000000 10 C 4.877175 3.512988 3.955640 1.309000 0.000000 11 H 4.661357 3.723687 4.463714 2.080479 1.090000 12 H 5.918385 4.317429 4.684677 2.080479 1.090000 13 H 4.815486 3.128996 2.652871 1.090000 2.080479 14 H 3.080996 3.059760 2.488748 2.163046 3.141431 15 H 2.514809 2.488748 3.059760 2.163046 2.561755 11 12 13 14 15 11 H 0.000000 12 H 1.887935 0.000000 13 H 3.052786 2.399000 0.000000 14 H 3.350966 4.078329 2.668594 0.000000 15 H 2.273779 3.650584 3.142339 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 -0.066154 -0.326698 0.425743 2 6 0 1.042735 0.491234 -0.261973 3 6 0 2.395169 -0.222368 -0.079503 4 1 0 3.180032 0.356558 -0.566263 5 1 0 2.617289 -0.313631 0.983716 6 1 0 2.345428 -1.215112 -0.526811 7 1 0 0.820615 0.582497 -1.325191 8 1 0 1.092476 1.483978 0.185335 9 6 0 -1.418587 0.386904 0.243274 10 6 0 -2.429883 -0.252913 -0.287194 11 1 0 -2.314743 -1.290768 -0.599763 12 1 0 -3.387125 0.252169 -0.416345 13 1 0 -1.533727 1.424759 0.555842 14 1 0 0.155966 -0.417961 1.488962 15 1 0 -0.115894 -1.319442 -0.021565 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6935940 2.1791048 2.1226331 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 170.5185444988 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= 3.86D-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) = -196.529821820 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0098 ********************************************************************** 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 -- -10.18047 -10.17984 -10.17716 -10.16961 -10.16804 Alpha occ. eigenvalues -- -0.80012 -0.74987 -0.66866 -0.58525 -0.54873 Alpha occ. eigenvalues -- -0.47340 -0.44936 -0.41573 -0.40629 -0.38192 Alpha occ. eigenvalues -- -0.36123 -0.33957 -0.33540 -0.31366 -0.25177 Alpha virt. eigenvalues -- 0.03403 0.09823 0.12062 0.12648 0.14909 Alpha virt. eigenvalues -- 0.16329 0.17201 0.18254 0.19388 0.20407 Alpha virt. eigenvalues -- 0.20740 0.24761 0.24876 0.29908 0.37292 Alpha virt. eigenvalues -- 0.49281 0.52163 0.53456 0.54977 0.55908 Alpha virt. eigenvalues -- 0.59400 0.61819 0.66037 0.67206 0.68633 Alpha virt. eigenvalues -- 0.70435 0.71660 0.80920 0.82985 0.85182 Alpha virt. eigenvalues -- 0.86814 0.87414 0.90699 0.91475 0.92894 Alpha virt. eigenvalues -- 0.94182 0.95810 0.97199 0.99132 1.09384 Alpha virt. eigenvalues -- 1.11805 1.21887 1.31223 1.40720 1.41805 Alpha virt. eigenvalues -- 1.48975 1.54374 1.64198 1.66344 1.74079 Alpha virt. eigenvalues -- 1.84185 1.88711 1.92709 1.97307 1.98661 Alpha virt. eigenvalues -- 2.00108 2.06135 2.14089 2.20580 2.24017 Alpha virt. eigenvalues -- 2.27686 2.33405 2.35430 2.40647 2.46033 Alpha virt. eigenvalues -- 2.53632 2.60740 2.68342 2.81461 2.87515 Alpha virt. eigenvalues -- 4.12383 4.16297 4.27921 4.37226 4.51456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020548 0.372631 -0.048687 0.004701 -0.004830 -0.005332 2 C 0.372631 4.990120 0.362914 -0.029725 -0.036379 -0.035839 3 C -0.048687 0.362914 5.073281 0.371490 0.379330 0.379693 4 H 0.004701 -0.029725 0.371490 0.576176 -0.029421 -0.029632 5 H -0.004830 -0.036379 0.379330 -0.029421 0.574513 -0.031194 6 H -0.005332 -0.035839 0.379693 -0.029632 -0.031194 0.573890 7 H -0.040463 0.377872 -0.037425 -0.002549 0.005264 -0.004429 8 H -0.041366 0.380071 -0.037914 -0.002763 -0.004469 0.005323 9 C 0.392174 -0.045544 0.004396 -0.000162 0.000035 0.000100 10 C -0.033307 -0.001421 -0.000051 0.000002 -0.000004 0.000006 11 H -0.016755 0.000400 -0.000022 0.000001 0.000001 -0.000004 12 H 0.005724 -0.000168 0.000003 0.000000 0.000000 0.000000 13 H -0.050323 -0.001556 -0.000025 0.000004 0.000004 0.000004 14 H 0.366466 -0.042226 -0.003839 -0.000014 0.005510 -0.000419 15 H 0.372040 -0.037638 -0.003229 -0.000034 -0.000403 0.005283 7 8 9 10 11 12 1 C -0.040463 -0.041366 0.392174 -0.033307 -0.016755 0.005724 2 C 0.377872 0.380071 -0.045544 -0.001421 0.000400 -0.000168 3 C -0.037425 -0.037914 0.004396 -0.000051 -0.000022 0.000003 4 H -0.002549 -0.002763 -0.000162 0.000002 0.000001 0.000000 5 H 0.005264 -0.004469 0.000035 -0.000004 0.000001 0.000000 6 H -0.004429 0.005323 0.000100 0.000006 -0.000004 0.000000 7 H 0.592876 -0.035681 0.000773 0.001315 0.000097 -0.000057 8 H -0.035681 0.601285 -0.002669 0.000237 0.000015 0.000010 9 C 0.000773 -0.002669 4.771961 0.690135 -0.037363 -0.029262 10 C 0.001315 0.000237 0.690135 5.002492 0.370898 0.363787 11 H 0.000097 0.000015 -0.037363 0.370898 0.576539 -0.040626 12 H -0.000057 0.000010 -0.029262 0.363787 -0.040626 0.579086 13 H -0.000042 0.003417 0.367033 -0.048946 0.006464 -0.008722 14 H 0.005992 -0.004935 -0.033427 -0.000228 0.000428 -0.000255 15 H -0.005045 0.005532 -0.036881 -0.006937 0.008140 0.000151 13 14 15 1 C -0.050323 0.366466 0.372040 2 C -0.001556 -0.042226 -0.037638 3 C -0.000025 -0.003839 -0.003229 4 H 0.000004 -0.000014 -0.000034 5 H 0.000004 0.005510 -0.000403 6 H 0.000004 -0.000419 0.005283 7 H -0.000042 0.005992 -0.005045 8 H 0.003417 -0.004935 0.005532 9 C 0.367033 -0.033427 -0.036881 10 C -0.048946 -0.000228 -0.006937 11 H 0.006464 0.000428 0.008140 12 H -0.008722 -0.000255 0.000151 13 H 0.604250 -0.000329 0.004403 14 H -0.000329 0.601183 -0.034801 15 H 0.004403 -0.034801 0.592805 Mulliken charges: 1 1 C -0.293221 2 C -0.253511 3 C -0.439915 4 H 0.141927 5 H 0.142044 6 H 0.142549 7 H 0.141503 8 H 0.133909 9 C -0.041298 10 C -0.337978 11 H 0.131788 12 H 0.130330 13 H 0.124363 14 H 0.140895 15 H 0.136614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015712 2 C 0.021902 3 C -0.013395 9 C 0.083065 10 C -0.075860 Electronic spatial extent (au): = 625.5793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2981 Y= 0.1156 Z= 0.0832 Tot= 0.3304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0118 YY= -32.0572 ZZ= -33.6864 XY= -0.2119 XZ= 0.4172 YZ= 0.9718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7600 YY= 1.1946 ZZ= -0.4346 XY= -0.2119 XZ= 0.4172 YZ= 0.9718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6054 YYY= -0.0094 ZZZ= 1.0466 XYY= -1.3858 XXY= 3.0890 XXZ= -2.2153 XZZ= 3.1472 YZZ= -0.0282 YYZ= -0.2111 XYZ= -1.3250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.4426 YYYY= -93.9299 ZZZZ= -74.5255 XXXY= -2.3734 XXXZ= 5.5903 YYYX= -0.2588 YYYZ= 3.7028 ZZZX= 0.2278 ZZZY= -0.1293 XXYY= -128.5361 XXZZ= -131.8687 YYZZ= -29.0530 XXYZ= 1.8391 YYXZ= -0.3153 ZZXY= 0.0350 N-N= 1.705185444988D+02 E-N=-7.948485319061D+02 KE= 1.946250276370D+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 -0.034923375 -0.006422139 0.010272981 2 6 0.021344922 -0.000365071 -0.008267449 3 6 -0.014879962 -0.000387887 0.001996876 4 1 0.005198117 0.000074522 0.003838170 5 1 0.004952140 -0.001902009 0.000494903 6 1 0.004898868 0.001923784 0.000551050 7 1 -0.004879903 0.001257978 0.002074990 8 1 -0.004769920 -0.001662462 0.002988558 9 6 0.031539845 -0.010886570 0.011870476 10 6 -0.016941837 0.015930216 -0.016906734 11 1 -0.005449129 0.000964631 -0.002883054 12 1 0.002527115 0.005658675 -0.002804520 13 1 0.003897726 -0.001898275 0.002557969 14 1 0.005163974 -0.003439817 -0.001902404 15 1 0.002321420 0.001154425 -0.003881812 ------------------------------------------------------------------- Cartesian Forces: Max 0.034923375 RMS 0.010037303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036414682 RMS 0.006491291 Search for a local minimum. Step number 1 out of a maximum of 76 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 0.03293 Eigenvalues --- 0.03293 0.03840 0.04356 0.04896 0.05410 Eigenvalues --- 0.05720 0.05720 0.07655 0.08669 0.11701 Eigenvalues --- 0.12376 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.21983 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=-9.35509370D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05809517 RMS(Int)= 0.00118397 Iteration 2 RMS(Cart)= 0.00164970 RMS(Int)= 0.00023763 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00023763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00367 0.00000 0.01246 0.01246 2.92264 R2 2.91018 -0.01195 0.00000 -0.04058 -0.04058 2.86959 R3 2.05980 0.00588 0.00000 0.01644 0.01644 2.07624 R4 2.05980 0.00333 0.00000 0.00932 0.00932 2.06912 R5 2.91018 0.00246 0.00000 0.00835 0.00835 2.91852 R6 2.05980 0.00402 0.00000 0.01124 0.01124 2.07105 R7 2.05980 0.00460 0.00000 0.01287 0.01287 2.07267 R8 2.05980 0.00384 0.00000 0.01073 0.01073 2.07053 R9 2.05980 0.00372 0.00000 0.01041 0.01041 2.07021 R10 2.05980 0.00370 0.00000 0.01035 0.01035 2.07015 R11 2.47365 0.03641 0.00000 0.05543 0.05543 2.52909 R12 2.05980 -0.00036 0.00000 -0.00101 -0.00101 2.05879 R13 2.05980 -0.00192 0.00000 -0.00538 -0.00538 2.05443 R14 2.05980 -0.00145 0.00000 -0.00404 -0.00404 2.05576 A1 1.91063 0.01173 0.00000 0.06044 0.06005 1.97068 A2 1.91063 -0.00385 0.00000 -0.01476 -0.01523 1.89540 A3 1.91063 -0.00117 0.00000 0.00354 0.00344 1.91408 A4 1.91063 -0.00202 0.00000 0.00169 0.00143 1.91207 A5 1.91063 -0.00464 0.00000 -0.02009 -0.02064 1.88999 A6 1.91063 -0.00004 0.00000 -0.03083 -0.03107 1.87957 A7 1.91063 0.01074 0.00000 0.05852 0.05802 1.96865 A8 1.91063 -0.00341 0.00000 -0.01309 -0.01372 1.89691 A9 1.91063 -0.00264 0.00000 -0.00636 -0.00695 1.90368 A10 1.91063 -0.00189 0.00000 0.00190 0.00175 1.91238 A11 1.91063 -0.00255 0.00000 -0.00267 -0.00300 1.90764 A12 1.91063 -0.00026 0.00000 -0.03830 -0.03856 1.87207 A13 1.91063 0.00608 0.00000 0.03722 0.03676 1.94739 A14 1.91063 0.00359 0.00000 0.02072 0.02040 1.93104 A15 1.91063 0.00351 0.00000 0.01990 0.01961 1.93024 A16 1.91063 -0.00461 0.00000 -0.02557 -0.02602 1.88461 A17 1.91063 -0.00466 0.00000 -0.02651 -0.02693 1.88370 A18 1.91063 -0.00391 0.00000 -0.02576 -0.02589 1.88474 A19 2.09440 0.01784 0.00000 0.07780 0.07775 2.17214 A20 2.09440 -0.01409 0.00000 -0.06943 -0.06948 2.02492 A21 2.09440 -0.00375 0.00000 -0.00837 -0.00843 2.08597 A22 2.09440 0.00360 0.00000 0.02126 0.02126 2.11565 A23 2.09440 0.00503 0.00000 0.02969 0.02968 2.12408 A24 2.09440 -0.00863 0.00000 -0.05095 -0.05095 2.04345 D1 -3.14159 0.00040 0.00000 0.00404 0.00393 -3.13767 D2 -1.04720 0.00258 0.00000 0.03419 0.03388 -1.01332 D3 1.04720 -0.00143 0.00000 -0.02463 -0.02477 1.02242 D4 1.04720 -0.00195 0.00000 -0.02601 -0.02589 1.02131 D5 3.14159 0.00023 0.00000 0.00414 0.00406 -3.13753 D6 -1.04720 -0.00378 0.00000 -0.05468 -0.05459 -1.10179 D7 -1.04720 0.00118 0.00000 0.01862 0.01884 -1.02836 D8 1.04720 0.00336 0.00000 0.04876 0.04879 1.09598 D9 3.14159 -0.00066 0.00000 -0.01006 -0.00986 3.13173 D10 2.18157 0.00001 0.00000 -0.03393 -0.03411 2.14747 D11 -0.96002 0.00047 0.00000 -0.01457 -0.01500 -0.97502 D12 -2.00722 0.00123 0.00000 -0.01396 -0.01372 -2.02093 D13 1.13437 0.00170 0.00000 0.00540 0.00539 1.13977 D14 0.08718 -0.00289 0.00000 -0.06298 -0.06267 0.02451 D15 -3.05442 -0.00243 0.00000 -0.04362 -0.04356 -3.09798 D16 3.14159 -0.00022 0.00000 -0.00247 -0.00242 3.13917 D17 -1.04720 0.00006 0.00000 0.00170 0.00184 -1.04536 D18 1.04720 -0.00038 0.00000 -0.00498 -0.00500 1.04220 D19 1.04720 -0.00147 0.00000 -0.02343 -0.02361 1.02359 D20 3.14159 -0.00119 0.00000 -0.01927 -0.01934 3.12225 D21 -1.04720 -0.00163 0.00000 -0.02594 -0.02618 -1.07338 D22 -1.04720 0.00157 0.00000 0.02394 0.02404 -1.02316 D23 1.04720 0.00184 0.00000 0.02811 0.02830 1.07550 D24 3.14159 0.00140 0.00000 0.02143 0.02146 -3.12013 D25 0.00000 0.00040 0.00000 0.01363 0.01382 0.01382 D26 -3.14159 0.00058 0.00000 0.01788 0.01807 -3.12353 D27 -3.14159 -0.00006 0.00000 -0.00573 -0.00591 3.13568 D28 0.00000 0.00011 0.00000 -0.00148 -0.00167 -0.00167 Item Value Threshold Converged? Maximum Force 0.036415 0.000450 NO RMS Force 0.006491 0.000300 NO Maximum Displacement 0.223507 0.001800 NO RMS Displacement 0.058048 0.001200 NO Predicted change in Energy=-4.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019062 -0.004754 -0.003042 2 6 0 0.028680 0.001666 1.542803 3 6 0 1.470115 -0.016296 2.097027 4 1 0 1.480687 -0.008947 3.192631 5 1 0 2.002400 -0.912414 1.759707 6 1 0 2.027897 0.859774 1.748529 7 1 0 -0.493388 0.894011 1.906496 8 1 0 -0.516341 -0.871415 1.921845 9 6 0 -1.435137 0.018370 -0.550867 10 6 0 -1.907441 0.948247 -1.389554 11 1 0 -1.276269 1.758632 -1.745652 12 1 0 -2.936562 0.930637 -1.741745 13 1 0 -2.093645 -0.778566 -0.207075 14 1 0 0.501007 -0.901949 -0.365961 15 1 0 0.514066 0.869019 -0.391844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546595 0.000000 3 C 2.574504 1.544416 0.000000 4 H 3.530097 2.197809 1.095679 0.000000 5 H 2.831508 2.185900 1.095509 1.772486 0.000000 6 H 2.829390 2.185301 1.095478 1.771876 1.772407 7 H 2.163122 1.095951 2.172627 2.523182 3.084425 8 H 2.168773 1.096810 2.169776 2.519299 2.524287 9 C 1.518524 2.554700 3.931034 4.745160 4.245206 10 C 2.529151 3.639135 4.949190 5.778585 5.354135 11 H 2.779711 3.950160 5.045709 5.925519 5.492878 12 H 3.522762 4.521494 5.920444 6.689018 6.328535 13 H 2.223581 2.859214 4.311650 4.992610 4.545738 14 H 1.098700 2.164023 2.791033 3.797473 2.602452 15 H 1.094930 2.175031 2.809322 3.814923 3.165093 6 7 8 9 10 6 H 0.000000 7 H 2.526461 0.000000 8 H 3.082240 1.765642 0.000000 9 C 4.241201 2.773494 2.783919 0.000000 10 C 5.034112 3.586981 4.026375 1.338335 0.000000 11 H 4.892317 3.833883 4.576590 2.116900 1.087156 12 H 6.069011 4.390911 4.746235 2.122428 1.087860 13 H 4.847232 3.134568 2.651190 1.089465 2.101145 14 H 3.147401 3.062410 2.503994 2.151703 3.204932 15 H 2.621635 2.509572 3.073110 2.132670 2.620190 11 12 13 14 15 11 H 0.000000 12 H 1.855307 0.000000 13 H 3.077775 2.446854 0.000000 14 H 3.484387 4.131348 2.602439 0.000000 15 H 2.414438 3.705788 3.090118 1.771205 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 -0.076520 -0.304564 0.429711 2 6 0 1.070852 0.465804 -0.264573 3 6 0 2.444759 -0.215963 -0.083485 4 1 0 3.241836 0.344403 -0.584656 5 1 0 2.701192 -0.291799 0.978885 6 1 0 2.430487 -1.228584 -0.501176 7 1 0 0.840939 0.550392 -1.332792 8 1 0 1.115302 1.484136 0.140415 9 6 0 -1.429541 0.360636 0.248721 10 6 0 -2.500079 -0.234985 -0.290096 11 1 0 -2.460037 -1.267605 -0.627734 12 1 0 -3.444773 0.290142 -0.413527 13 1 0 -1.499006 1.398492 0.572701 14 1 0 0.153370 -0.384889 1.501084 15 1 0 -0.136138 -1.320256 0.025130 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2040995 2.0833276 2.0413781 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 168.7681108865 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= 4.02D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324164/Gau-3908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004816 -0.000824 0.002008 Ang= 0.61 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) = -196.534554844 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0106 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 -0.009305986 0.000680674 0.001998072 2 6 0.006772217 0.000290201 -0.001934973 3 6 -0.006601011 0.000072183 -0.003256150 4 1 -0.000453036 -0.000038822 -0.000121992 5 1 0.001124309 -0.000336567 0.000035601 6 1 0.001074382 0.000235600 0.000041874 7 1 -0.001235599 -0.000058857 0.001052199 8 1 -0.001417715 0.000004379 0.000899635 9 6 0.005812361 0.004835851 -0.000819314 10 6 0.000352615 -0.005395252 0.004744368 11 1 -0.000288698 0.000857108 -0.000651962 12 1 0.000930108 0.000306306 -0.000451516 13 1 -0.000944353 -0.001095980 -0.000034470 14 1 0.001162742 -0.000479498 -0.000839256 15 1 0.003017663 0.000122674 -0.000662114 ------------------------------------------------------------------- Cartesian Forces: Max 0.009305986 RMS 0.002704425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006483127 RMS 0.001523649 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.73D-03 DEPred=-4.94D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0461D-01 Trust test= 9.58D-01 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01513 0.03292 Eigenvalues --- 0.03297 0.03444 0.03928 0.04728 0.05216 Eigenvalues --- 0.05394 0.05509 0.08269 0.09272 0.12173 Eigenvalues --- 0.12855 0.15311 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16265 0.20764 0.21963 0.22578 Eigenvalues --- 0.27741 0.28519 0.29889 0.34419 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35009 0.70212 RFO step: Lambda=-7.46688693D-04 EMin= 2.36667434D-03 Quartic linear search produced a step of 0.03154. Iteration 1 RMS(Cart)= 0.03884150 RMS(Int)= 0.00078715 Iteration 2 RMS(Cart)= 0.00096072 RMS(Int)= 0.00002890 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92264 -0.00330 0.00039 -0.01149 -0.01109 2.91155 R2 2.86959 -0.00648 -0.00128 -0.02468 -0.02596 2.84363 R3 2.07624 0.00122 0.00052 0.00414 0.00466 2.08090 R4 2.06912 0.00180 0.00029 0.00563 0.00592 2.07504 R5 2.91852 -0.00572 0.00026 -0.02033 -0.02006 2.89846 R6 2.07105 0.00089 0.00035 0.00300 0.00335 2.07440 R7 2.07267 0.00101 0.00041 0.00341 0.00382 2.07649 R8 2.07053 -0.00013 0.00034 -0.00002 0.00032 2.07085 R9 2.07021 0.00081 0.00033 0.00274 0.00306 2.07328 R10 2.07015 0.00072 0.00033 0.00247 0.00279 2.07294 R11 2.52909 -0.00557 0.00175 -0.00704 -0.00529 2.52380 R12 2.05879 0.00136 -0.00003 0.00398 0.00395 2.06274 R13 2.05443 0.00069 -0.00017 0.00185 0.00168 2.05611 R14 2.05576 -0.00074 -0.00013 -0.00232 -0.00244 2.05331 A1 1.97068 -0.00106 0.00189 0.00023 0.00205 1.97273 A2 1.89540 0.00060 -0.00048 -0.00225 -0.00275 1.89265 A3 1.91408 -0.00024 0.00011 0.00130 0.00127 1.91535 A4 1.91207 -0.00006 0.00005 -0.00408 -0.00401 1.90805 A5 1.88999 0.00177 -0.00065 0.02066 0.01995 1.90994 A6 1.87957 -0.00103 -0.00098 -0.01684 -0.01781 1.86176 A7 1.96865 -0.00133 0.00183 -0.00170 0.00010 1.96875 A8 1.89691 0.00070 -0.00043 0.00570 0.00523 1.90214 A9 1.90368 0.00048 -0.00022 0.00231 0.00207 1.90575 A10 1.91238 0.00051 0.00006 0.00447 0.00450 1.91688 A11 1.90764 0.00057 -0.00009 0.00307 0.00296 1.91060 A12 1.87207 -0.00093 -0.00122 -0.01458 -0.01579 1.85628 A13 1.94739 -0.00108 0.00116 -0.00665 -0.00549 1.94190 A14 1.93104 0.00114 0.00064 0.00833 0.00894 1.93998 A15 1.93024 0.00112 0.00062 0.00835 0.00893 1.93918 A16 1.88461 -0.00015 -0.00082 -0.00286 -0.00368 1.88093 A17 1.88370 -0.00011 -0.00085 -0.00236 -0.00321 1.88049 A18 1.88474 -0.00098 -0.00082 -0.00528 -0.00616 1.87858 A19 2.17214 0.00181 0.00245 0.01105 0.01348 2.18562 A20 2.02492 -0.00058 -0.00219 -0.00436 -0.00657 2.01835 A21 2.08597 -0.00123 -0.00027 -0.00648 -0.00677 2.07920 A22 2.11565 0.00075 0.00067 0.00552 0.00618 2.12183 A23 2.12408 0.00030 0.00094 0.00290 0.00382 2.12790 A24 2.04345 -0.00105 -0.00161 -0.00838 -0.01000 2.03345 D1 -3.13767 -0.00066 0.00012 -0.03181 -0.03170 3.11382 D2 -1.01332 -0.00039 0.00107 -0.02326 -0.02220 -1.03552 D3 1.02242 -0.00084 -0.00078 -0.03621 -0.03700 0.98542 D4 1.02131 -0.00031 -0.00082 -0.02521 -0.02601 0.99529 D5 -3.13753 -0.00004 0.00013 -0.01665 -0.01651 3.12914 D6 -1.10179 -0.00050 -0.00172 -0.02960 -0.03132 -1.13310 D7 -1.02836 0.00072 0.00059 -0.00439 -0.00380 -1.03216 D8 1.09598 0.00099 0.00154 0.00417 0.00570 1.10169 D9 3.13173 0.00053 -0.00031 -0.00879 -0.00910 3.12263 D10 2.14747 -0.00003 -0.00108 -0.05633 -0.05736 2.09010 D11 -0.97502 -0.00023 -0.00047 -0.06913 -0.06957 -1.04459 D12 -2.02093 -0.00002 -0.00043 -0.06193 -0.06234 -2.08327 D13 1.13977 -0.00022 0.00017 -0.07474 -0.07455 1.06522 D14 0.02451 -0.00027 -0.00198 -0.07259 -0.07463 -0.05012 D15 -3.09798 -0.00048 -0.00137 -0.08540 -0.08684 3.09837 D16 3.13917 0.00010 -0.00008 0.00443 0.00436 -3.13966 D17 -1.04536 -0.00004 0.00006 0.00201 0.00206 -1.04330 D18 1.04220 0.00020 -0.00016 0.00620 0.00606 1.04826 D19 1.02359 -0.00027 -0.00074 -0.00486 -0.00561 1.01798 D20 3.12225 -0.00040 -0.00061 -0.00727 -0.00791 3.11434 D21 -1.07338 -0.00017 -0.00083 -0.00309 -0.00391 -1.07729 D22 -1.02316 0.00023 0.00076 0.00840 0.00916 -1.01400 D23 1.07550 0.00009 0.00089 0.00598 0.00687 1.08236 D24 -3.12013 0.00033 0.00068 0.01017 0.01087 -3.10926 D25 0.01382 -0.00015 0.00044 -0.00786 -0.00741 0.00640 D26 -3.12353 -0.00049 0.00057 -0.01810 -0.01752 -3.14105 D27 3.13568 0.00007 -0.00019 0.00540 0.00520 3.14088 D28 -0.00167 -0.00027 -0.00005 -0.00485 -0.00491 -0.00657 Item Value Threshold Converged? Maximum Force 0.006483 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.110437 0.001800 NO RMS Displacement 0.039038 0.001200 NO Predicted change in Energy=-3.870387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012749 -0.001537 -0.006898 2 6 0 0.029424 0.026799 1.532989 3 6 0 1.457806 -0.023577 2.089519 4 1 0 1.458328 -0.004126 3.185194 5 1 0 1.974961 -0.937110 1.770611 6 1 0 2.048457 0.832024 1.739679 7 1 0 -0.476533 0.934192 1.887452 8 1 0 -0.546843 -0.822338 1.925809 9 6 0 -1.413048 0.009250 -0.557736 10 6 0 -1.917554 0.949163 -1.361288 11 1 0 -1.322177 1.799543 -1.687211 12 1 0 -2.939348 0.903508 -1.728001 13 1 0 -2.046279 -0.826660 -0.254804 14 1 0 0.507973 -0.907973 -0.352996 15 1 0 0.544589 0.854856 -0.409024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540725 0.000000 3 C 2.560856 1.533799 0.000000 4 H 3.514758 2.184606 1.095847 0.000000 5 H 2.825920 2.184193 1.097130 1.771556 0.000000 6 H 2.827354 2.183485 1.096955 1.771133 1.770931 7 H 2.163156 1.097724 2.167906 2.511625 3.086299 8 H 2.166640 1.098829 2.164126 2.505241 2.529180 9 C 1.504785 2.540111 3.905233 4.717468 4.218460 10 C 2.523189 3.608090 4.924159 5.742459 5.340270 11 H 2.789614 3.916521 5.031477 5.892772 5.506081 12 H 3.513728 4.496252 5.896432 6.656037 6.307027 13 H 2.208513 2.869345 4.291784 4.979199 4.503874 14 H 1.101164 2.158645 2.765903 3.773447 2.581203 15 H 1.098062 2.173129 2.801486 3.806727 3.163529 6 7 8 9 10 6 H 0.000000 7 H 2.531373 0.000000 8 H 3.083366 1.758355 0.000000 9 C 4.235221 2.776963 2.758595 0.000000 10 C 5.035768 3.554023 3.977697 1.335536 0.000000 11 H 4.903146 3.773880 4.530930 2.118755 1.088047 12 H 6.075205 4.374689 4.696057 2.121039 1.086566 13 H 4.847274 3.186528 2.646394 1.091556 2.096288 14 H 3.127295 3.063076 2.512554 2.138584 3.216953 15 H 2.622797 2.514515 3.075004 2.137641 2.641562 11 12 13 14 15 11 H 0.000000 12 H 1.849266 0.000000 13 H 3.077833 2.441590 0.000000 14 H 3.529904 4.129906 2.557432 0.000000 15 H 2.451737 3.725572 3.092552 1.764099 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 -0.074589 -0.308441 0.433867 2 6 0 1.058470 0.449491 -0.284152 3 6 0 2.432309 -0.200530 -0.077800 4 1 0 3.218704 0.359069 -0.596754 5 1 0 2.695922 -0.239694 0.986469 6 1 0 2.444679 -1.228205 -0.461259 7 1 0 0.828997 0.502785 -1.356298 8 1 0 1.085756 1.486431 0.078389 9 6 0 -1.419118 0.346200 0.266348 10 6 0 -2.486736 -0.220982 -0.301239 11 1 0 -2.453126 -1.236685 -0.689907 12 1 0 -3.434031 0.302957 -0.394760 13 1 0 -1.497142 1.367990 0.642315 14 1 0 0.170735 -0.367866 1.505710 15 1 0 -0.122508 -1.341208 0.063953 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2310349 2.1004460 2.0671301 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 169.3176688356 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= 3.94D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324164/Gau-3908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002253 -0.000390 -0.000798 Ang= 0.28 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) = -196.534965464 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.001013317 0.000396135 0.000149108 2 6 0.001519046 -0.000110688 0.000046850 3 6 -0.001072614 0.000112773 -0.000322349 4 1 0.000132258 0.000008943 0.000011221 5 1 0.000052175 0.000122341 0.000047935 6 1 0.000093687 -0.000128952 0.000043295 7 1 -0.000166898 -0.000086454 0.000064700 8 1 -0.000259235 0.000107132 0.000080084 9 6 -0.000148247 0.001474373 -0.001689717 10 6 0.000670198 -0.002022333 0.001581592 11 1 0.000155953 0.000200069 -0.000120616 12 1 -0.000252376 0.000056694 0.000085375 13 1 -0.000446697 -0.000031395 -0.000048854 14 1 0.000220730 0.000002367 -0.000103204 15 1 0.000515338 -0.000101005 0.000174580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022333 RMS 0.000628889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384919 RMS 0.000344035 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.11D-04 DEPred=-3.87D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 8.4853D-01 5.9641D-01 Trust test= 1.06D+00 RLast= 1.99D-01 DXMaxT set to 5.96D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00250 0.01532 0.03292 Eigenvalues --- 0.03329 0.03413 0.03805 0.04520 0.05107 Eigenvalues --- 0.05394 0.05430 0.08302 0.09263 0.12200 Eigenvalues --- 0.12732 0.15101 0.16000 0.16000 0.16000 Eigenvalues --- 0.16123 0.16273 0.20298 0.21929 0.22528 Eigenvalues --- 0.28107 0.28719 0.29826 0.34379 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34887 0.34972 0.68890 RFO step: Lambda=-2.59932188D-05 EMin= 2.36580454D-03 Quartic linear search produced a step of 0.09470. Iteration 1 RMS(Cart)= 0.00540172 RMS(Int)= 0.00001901 Iteration 2 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91155 -0.00001 -0.00105 0.00075 -0.00030 2.91125 R2 2.84363 0.00008 -0.00246 0.00163 -0.00083 2.84280 R3 2.08090 0.00013 0.00044 0.00026 0.00070 2.08160 R4 2.07504 0.00012 0.00056 0.00007 0.00063 2.07567 R5 2.89846 -0.00083 -0.00190 -0.00181 -0.00371 2.89475 R6 2.07440 0.00003 0.00032 -0.00004 0.00028 2.07467 R7 2.07649 0.00008 0.00036 0.00012 0.00048 2.07697 R8 2.07085 0.00001 0.00003 0.00011 0.00014 2.07099 R9 2.07328 -0.00009 0.00029 -0.00039 -0.00010 2.07317 R10 2.07294 -0.00007 0.00026 -0.00030 -0.00004 2.07291 R11 2.52380 -0.00238 -0.00050 -0.00323 -0.00373 2.52007 R12 2.06274 0.00027 0.00037 0.00058 0.00095 2.06369 R13 2.05611 0.00028 0.00016 0.00073 0.00089 2.05700 R14 2.05331 0.00020 -0.00023 0.00076 0.00053 2.05384 A1 1.97273 0.00007 0.00019 0.00145 0.00164 1.97437 A2 1.89265 0.00003 -0.00026 -0.00059 -0.00085 1.89180 A3 1.91535 -0.00031 0.00012 -0.00233 -0.00223 1.91312 A4 1.90805 -0.00005 -0.00038 0.00011 -0.00026 1.90779 A5 1.90994 0.00037 0.00189 0.00335 0.00524 1.91517 A6 1.86176 -0.00013 -0.00169 -0.00225 -0.00394 1.85781 A7 1.96875 0.00014 0.00001 0.00185 0.00186 1.97061 A8 1.90214 -0.00006 0.00050 -0.00110 -0.00060 1.90154 A9 1.90575 -0.00004 0.00020 0.00008 0.00027 1.90602 A10 1.91688 0.00000 0.00043 -0.00010 0.00033 1.91721 A11 1.91060 0.00005 0.00028 0.00122 0.00149 1.91209 A12 1.85628 -0.00010 -0.00150 -0.00220 -0.00369 1.85259 A13 1.94190 0.00014 -0.00052 0.00183 0.00131 1.94321 A14 1.93998 0.00007 0.00085 -0.00005 0.00079 1.94077 A15 1.93918 0.00015 0.00085 0.00053 0.00137 1.94054 A16 1.88093 -0.00011 -0.00035 -0.00061 -0.00095 1.87997 A17 1.88049 -0.00013 -0.00030 -0.00063 -0.00093 1.87956 A18 1.87858 -0.00015 -0.00058 -0.00121 -0.00180 1.87678 A19 2.18562 0.00033 0.00128 0.00142 0.00268 2.18830 A20 2.01835 0.00020 -0.00062 0.00147 0.00083 2.01918 A21 2.07920 -0.00053 -0.00064 -0.00296 -0.00362 2.07558 A22 2.12183 0.00003 0.00058 -0.00001 0.00057 2.12240 A23 2.12790 -0.00004 0.00036 -0.00026 0.00010 2.12799 A24 2.03345 0.00001 -0.00095 0.00029 -0.00066 2.03279 D1 3.11382 -0.00008 -0.00300 -0.00136 -0.00436 3.10946 D2 -1.03552 -0.00003 -0.00210 -0.00102 -0.00312 -1.03864 D3 0.98542 -0.00021 -0.00350 -0.00421 -0.00771 0.97771 D4 0.99529 -0.00008 -0.00246 -0.00203 -0.00449 0.99080 D5 3.12914 -0.00003 -0.00156 -0.00170 -0.00326 3.12588 D6 -1.13310 -0.00021 -0.00297 -0.00488 -0.00784 -1.14095 D7 -1.03216 0.00022 -0.00036 0.00227 0.00191 -1.03025 D8 1.10169 0.00027 0.00054 0.00261 0.00314 1.10483 D9 3.12263 0.00009 -0.00086 -0.00058 -0.00144 3.12118 D10 2.09010 -0.00012 -0.00543 -0.00314 -0.00856 2.08154 D11 -1.04459 0.00002 -0.00659 0.00834 0.00176 -1.04283 D12 -2.08327 -0.00007 -0.00590 -0.00284 -0.00875 -2.09202 D13 1.06522 0.00007 -0.00706 0.00863 0.00158 1.06680 D14 -0.05012 -0.00005 -0.00707 -0.00359 -0.01067 -0.06079 D15 3.09837 0.00010 -0.00822 0.00788 -0.00034 3.09803 D16 -3.13966 -0.00002 0.00041 -0.00457 -0.00416 3.13937 D17 -1.04330 -0.00001 0.00019 -0.00414 -0.00395 -1.04725 D18 1.04826 -0.00005 0.00057 -0.00535 -0.00478 1.04348 D19 1.01798 -0.00004 -0.00053 -0.00436 -0.00489 1.01309 D20 3.11434 -0.00003 -0.00075 -0.00393 -0.00468 3.10966 D21 -1.07729 -0.00007 -0.00037 -0.00514 -0.00551 -1.08280 D22 -1.01400 0.00006 0.00087 -0.00235 -0.00148 -1.01548 D23 1.08236 0.00007 0.00065 -0.00192 -0.00127 1.08109 D24 -3.10926 0.00002 0.00103 -0.00313 -0.00210 -3.11136 D25 0.00640 0.00011 -0.00070 0.00716 0.00645 0.01286 D26 -3.14105 0.00023 -0.00166 0.01177 0.01010 -3.13094 D27 3.14088 -0.00004 0.00049 -0.00466 -0.00416 3.13672 D28 -0.00657 0.00008 -0.00046 -0.00005 -0.00051 -0.00708 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.016026 0.001800 NO RMS Displacement 0.005410 0.001200 NO Predicted change in Energy=-1.618544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010739 -0.000310 -0.008936 2 6 0 0.030614 0.028562 1.530804 3 6 0 1.455696 -0.024678 2.090109 4 1 0 1.455225 -0.000510 3.185762 5 1 0 1.970889 -0.941137 1.776651 6 1 0 2.051718 0.826303 1.738177 7 1 0 -0.474775 0.936916 1.884068 8 1 0 -0.550750 -0.817229 1.924049 9 6 0 -1.409471 0.007357 -0.562600 10 6 0 -1.919523 0.947584 -1.358977 11 1 0 -1.328594 1.802055 -1.683863 12 1 0 -2.943798 0.901724 -1.719520 13 1 0 -2.043105 -0.828927 -0.259729 14 1 0 0.512502 -0.906239 -0.353742 15 1 0 0.551118 0.854545 -0.408958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540566 0.000000 3 C 2.560667 1.531834 0.000000 4 H 3.514989 2.183861 1.095920 0.000000 5 H 2.828485 2.182985 1.097076 1.770955 0.000000 6 H 2.826557 2.182718 1.096935 1.770572 1.769705 7 H 2.162680 1.097871 2.166526 2.509597 3.085433 8 H 2.166888 1.099085 2.163687 2.506568 2.528981 9 C 1.504345 2.540991 3.904750 4.717707 4.218835 10 C 2.522809 3.605339 4.922762 5.739552 5.341791 11 H 2.791171 3.914947 5.033099 5.891701 5.512426 12 H 3.513203 4.491564 5.892966 6.650355 6.306623 13 H 2.209075 2.870819 4.290706 4.979557 4.502397 14 H 1.101535 2.158143 2.763905 3.773216 2.581993 15 H 1.098398 2.171601 2.799398 3.804017 3.164982 6 7 8 9 10 6 H 0.000000 7 H 2.533118 0.000000 8 H 3.083600 1.756245 0.000000 9 C 4.236045 2.779194 2.756949 0.000000 10 C 5.037640 3.550317 3.970688 1.333565 0.000000 11 H 4.908050 3.769298 4.525784 2.117714 1.088517 12 H 6.075898 4.368428 4.685838 2.119556 1.086846 13 H 4.847575 3.189627 2.645023 1.092059 2.092751 14 H 3.122021 3.062634 2.515305 2.138284 3.218990 15 H 2.619692 2.513407 3.074389 2.141318 2.648633 11 12 13 14 15 11 H 0.000000 12 H 1.849527 0.000000 13 H 3.075833 2.436676 0.000000 14 H 3.534644 4.132806 2.558503 0.000000 15 H 2.460991 3.732859 3.096181 1.762072 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 -0.074561 -0.313194 0.432148 2 6 0 1.057629 0.448904 -0.282484 3 6 0 2.431846 -0.196593 -0.079071 4 1 0 3.216719 0.364084 -0.599319 5 1 0 2.698392 -0.235394 0.984426 6 1 0 2.447413 -1.224645 -0.461344 7 1 0 0.827648 0.506069 -1.354473 8 1 0 1.080902 1.485941 0.080835 9 6 0 -1.419742 0.340976 0.272149 10 6 0 -2.485753 -0.216277 -0.303598 11 1 0 -2.454701 -1.228543 -0.702623 12 1 0 -3.430390 0.312870 -0.397943 13 1 0 -1.498368 1.361255 0.653518 14 1 0 0.173194 -0.379286 1.503422 15 1 0 -0.117322 -1.345249 0.058634 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2483460 2.1009120 2.0685746 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 169.3644243247 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= 3.94D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324164/Gau-3908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003030 -0.000038 -0.000156 Ang= -0.35 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) = -196.534979406 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000228471 -0.000191968 -0.000219015 2 6 -0.000069954 0.000035659 0.000167901 3 6 -0.000037224 -0.000033285 -0.000069525 4 1 0.000001582 0.000007055 -0.000023551 5 1 0.000018911 0.000003910 0.000005845 6 1 0.000001184 0.000005878 0.000002908 7 1 -0.000032553 0.000033152 -0.000026846 8 1 0.000008950 0.000003631 -0.000016431 9 6 -0.000179195 0.000196520 0.000254917 10 6 0.000063258 0.000062815 0.000075305 11 1 0.000004332 -0.000008109 -0.000059020 12 1 -0.000007621 -0.000056167 -0.000044045 13 1 0.000062103 -0.000063608 -0.000072876 14 1 0.000040266 0.000000622 0.000016460 15 1 -0.000102510 0.000003894 0.000007972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254917 RMS 0.000090277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166526 RMS 0.000041963 Search for a local minimum. Step number 4 out of a maximum of 76 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= -1.39D-05 DEPred=-1.62D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 1.0030D+00 9.0049D-02 Trust test= 8.61D-01 RLast= 3.00D-02 DXMaxT set to 5.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00247 0.01662 0.03262 Eigenvalues --- 0.03369 0.03428 0.03986 0.04520 0.05154 Eigenvalues --- 0.05381 0.05424 0.08286 0.09221 0.12219 Eigenvalues --- 0.12870 0.14845 0.15976 0.16000 0.16000 Eigenvalues --- 0.16168 0.16300 0.20155 0.21917 0.22850 Eigenvalues --- 0.27954 0.28525 0.29971 0.34363 0.34761 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34880 0.35004 0.66857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.95537658D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88693 0.11307 Iteration 1 RMS(Cart)= 0.00100519 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91125 0.00004 0.00003 0.00017 0.00020 2.91145 R2 2.84280 -0.00001 0.00009 0.00000 0.00010 2.84290 R3 2.08160 0.00001 -0.00008 0.00011 0.00004 2.08163 R4 2.07567 -0.00005 -0.00007 -0.00007 -0.00014 2.07553 R5 2.89475 -0.00005 0.00042 -0.00058 -0.00016 2.89459 R6 2.07467 0.00003 -0.00003 0.00011 0.00008 2.07475 R7 2.07697 -0.00001 -0.00005 0.00002 -0.00003 2.07694 R8 2.07099 -0.00002 -0.00002 -0.00003 -0.00005 2.07094 R9 2.07317 0.00000 0.00001 -0.00002 -0.00001 2.07316 R10 2.07291 0.00000 0.00000 -0.00002 -0.00001 2.07289 R11 2.52007 0.00000 0.00042 -0.00052 -0.00010 2.51998 R12 2.06369 -0.00001 -0.00011 0.00009 -0.00001 2.06368 R13 2.05700 0.00002 -0.00010 0.00017 0.00007 2.05706 R14 2.05384 0.00002 -0.00006 0.00015 0.00009 2.05393 A1 1.97437 -0.00017 -0.00019 -0.00054 -0.00073 1.97364 A2 1.89180 0.00004 0.00010 0.00040 0.00049 1.89229 A3 1.91312 0.00006 0.00025 -0.00052 -0.00027 1.91285 A4 1.90779 0.00010 0.00003 0.00094 0.00097 1.90876 A5 1.91517 -0.00001 -0.00059 -0.00013 -0.00072 1.91445 A6 1.85781 -0.00001 0.00045 -0.00011 0.00034 1.85815 A7 1.97061 -0.00009 -0.00021 -0.00010 -0.00031 1.97029 A8 1.90154 0.00000 0.00007 -0.00028 -0.00021 1.90133 A9 1.90602 0.00002 -0.00003 -0.00001 -0.00004 1.90598 A10 1.91721 0.00005 -0.00004 0.00039 0.00035 1.91756 A11 1.91209 0.00003 -0.00017 0.00032 0.00015 1.91224 A12 1.85259 -0.00001 0.00042 -0.00033 0.00009 1.85267 A13 1.94321 -0.00001 -0.00015 0.00018 0.00004 1.94325 A14 1.94077 0.00003 -0.00009 0.00026 0.00017 1.94094 A15 1.94054 0.00000 -0.00015 0.00013 -0.00003 1.94052 A16 1.87997 -0.00001 0.00011 -0.00014 -0.00004 1.87994 A17 1.87956 0.00000 0.00011 -0.00021 -0.00010 1.87945 A18 1.87678 -0.00001 0.00020 -0.00026 -0.00005 1.87673 A19 2.18830 -0.00002 -0.00030 0.00028 -0.00002 2.18828 A20 2.01918 -0.00002 -0.00009 0.00003 -0.00006 2.01911 A21 2.07558 0.00004 0.00041 -0.00027 0.00014 2.07572 A22 2.12240 0.00005 -0.00006 0.00032 0.00025 2.12265 A23 2.12799 -0.00005 -0.00001 -0.00026 -0.00028 2.12772 A24 2.03279 0.00000 0.00007 -0.00005 0.00002 2.03281 D1 3.10946 0.00004 0.00049 0.00037 0.00087 3.11033 D2 -1.03864 0.00005 0.00035 0.00060 0.00095 -1.03769 D3 0.97771 0.00005 0.00087 0.00004 0.00092 0.97863 D4 0.99080 -0.00001 0.00051 -0.00075 -0.00024 0.99056 D5 3.12588 0.00000 0.00037 -0.00052 -0.00015 3.12573 D6 -1.14095 0.00000 0.00089 -0.00108 -0.00019 -1.14114 D7 -1.03025 -0.00005 -0.00022 -0.00056 -0.00077 -1.03102 D8 1.10483 -0.00004 -0.00036 -0.00033 -0.00069 1.10414 D9 3.12118 -0.00004 0.00016 -0.00089 -0.00072 3.12046 D10 2.08154 0.00001 0.00097 -0.00181 -0.00085 2.08069 D11 -1.04283 -0.00007 -0.00020 -0.00478 -0.00498 -1.04781 D12 -2.09202 0.00002 0.00099 -0.00100 -0.00001 -2.09203 D13 1.06680 -0.00006 -0.00018 -0.00397 -0.00415 1.06265 D14 -0.06079 0.00007 0.00121 -0.00067 0.00054 -0.06025 D15 3.09803 -0.00001 0.00004 -0.00363 -0.00359 3.09443 D16 3.13937 -0.00001 0.00047 -0.00042 0.00005 3.13942 D17 -1.04725 0.00000 0.00045 -0.00030 0.00015 -1.04710 D18 1.04348 0.00000 0.00054 -0.00036 0.00018 1.04366 D19 1.01309 0.00002 0.00055 -0.00027 0.00029 1.01338 D20 3.10966 0.00002 0.00053 -0.00015 0.00038 3.11004 D21 -1.08280 0.00003 0.00062 -0.00021 0.00041 -1.08238 D22 -1.01548 -0.00002 0.00017 -0.00027 -0.00010 -1.01558 D23 1.08109 -0.00002 0.00014 -0.00015 -0.00001 1.08108 D24 -3.11136 -0.00001 0.00024 -0.00022 0.00002 -3.11134 D25 0.01286 0.00001 -0.00073 -0.00011 -0.00084 0.01201 D26 -3.13094 -0.00009 -0.00114 -0.00219 -0.00334 -3.13428 D27 3.13672 0.00009 0.00047 0.00294 0.00341 3.14013 D28 -0.00708 -0.00001 0.00006 0.00086 0.00092 -0.00616 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004001 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-9.094949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010681 -0.001148 -0.008935 2 6 0 0.030511 0.028686 1.530898 3 6 0 1.455617 -0.024507 2.089914 4 1 0 1.455411 0.000280 3.185527 5 1 0 1.970758 -0.941137 1.776888 6 1 0 2.051665 0.826235 1.737470 7 1 0 -0.474872 0.937416 1.883328 8 1 0 -0.551025 -0.816768 1.924566 9 6 0 -1.409787 0.007678 -0.561780 10 6 0 -1.919543 0.948392 -1.357684 11 1 0 -1.328561 1.802969 -1.682312 12 1 0 -2.943211 0.901558 -1.719970 13 1 0 -2.042562 -0.830302 -0.261846 14 1 0 0.512536 -0.907150 -0.353644 15 1 0 0.550751 0.853810 -0.409124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540673 0.000000 3 C 2.560419 1.531750 0.000000 4 H 3.514829 2.183792 1.095893 0.000000 5 H 2.828223 2.183031 1.097071 1.770907 0.000000 6 H 2.826264 2.182618 1.096928 1.770477 1.769661 7 H 2.162646 1.097912 2.166740 2.509968 3.085676 8 H 2.166941 1.099068 2.163708 2.506667 2.529163 9 C 1.504397 2.540512 3.904236 4.717174 4.218732 10 C 2.522796 3.604508 4.921806 5.738467 5.341377 11 H 2.791385 3.914061 5.031998 5.890335 5.511958 12 H 3.513154 4.491444 5.892581 6.650119 6.306396 13 H 2.209072 2.872181 4.291544 4.980971 4.502828 14 H 1.101554 2.158619 2.763954 3.773351 2.582002 15 H 1.098321 2.171443 2.799181 3.803740 3.164949 6 7 8 9 10 6 H 0.000000 7 H 2.533185 0.000000 8 H 3.083579 1.756320 0.000000 9 C 4.235355 2.777955 2.756646 0.000000 10 C 5.036407 3.548430 3.970113 1.333513 0.000000 11 H 4.906613 3.767195 4.525168 2.117843 1.088551 12 H 6.075224 4.367807 4.685919 2.119391 1.086895 13 H 4.848100 3.191278 2.646746 1.092051 2.092785 14 H 3.121906 3.062914 2.515864 2.139055 3.219649 15 H 2.619421 2.512813 3.074223 2.140783 2.647842 11 12 13 14 15 11 H 0.000000 12 H 1.849609 0.000000 13 H 3.075977 2.436521 0.000000 14 H 3.535497 4.132851 2.557902 0.000000 15 H 2.460432 3.732073 3.095674 1.762248 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 -0.074423 -0.312422 0.433447 2 6 0 1.057389 0.448594 -0.283163 3 6 0 2.431503 -0.196713 -0.079087 4 1 0 3.216294 0.362899 -0.600548 5 1 0 2.698515 -0.233867 0.984346 6 1 0 2.446802 -1.225380 -0.459692 7 1 0 0.826586 0.503821 -1.355119 8 1 0 1.080748 1.486229 0.078386 9 6 0 -1.419540 0.341502 0.271413 10 6 0 -2.485118 -0.216751 -0.304047 11 1 0 -2.453819 -1.229446 -0.702060 12 1 0 -3.430513 0.311372 -0.397091 13 1 0 -1.499478 1.360992 0.654592 14 1 0 0.173565 -0.377105 1.504773 15 1 0 -0.117560 -1.344779 0.061038 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2372837 2.1014082 2.0692757 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 169.3705036763 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= 3.94D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324164/Gau-3908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000652 -0.000010 -0.000024 Ang= 0.07 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) = -196.534980195 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000061331 0.000006069 -0.000053354 2 6 -0.000020288 -0.000005697 0.000077054 3 6 -0.000010971 -0.000004059 -0.000010873 4 1 0.000006677 0.000002770 0.000000921 5 1 0.000004477 -0.000003696 -0.000000646 6 1 0.000004217 0.000010777 -0.000004632 7 1 0.000002284 0.000004249 -0.000020668 8 1 0.000006198 -0.000001148 -0.000003557 9 6 0.000010245 -0.000098406 -0.000003320 10 6 0.000016872 0.000038273 -0.000048965 11 1 -0.000019441 -0.000000988 0.000006520 12 1 -0.000003219 0.000006228 0.000023448 13 1 -0.000001476 0.000013522 0.000025663 14 1 -0.000041341 0.000018832 0.000013570 15 1 -0.000015564 0.000013273 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098406 RMS 0.000026876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049073 RMS 0.000013456 Search for a local minimum. Step number 5 out of a maximum of 76 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= -7.90D-07 DEPred=-9.09D-07 R= 8.68D-01 Trust test= 8.68D-01 RLast= 9.38D-03 DXMaxT set to 5.96D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00238 0.00249 0.01891 0.03268 Eigenvalues --- 0.03388 0.03587 0.04121 0.04563 0.05137 Eigenvalues --- 0.05379 0.05420 0.08170 0.09240 0.12172 Eigenvalues --- 0.12876 0.14900 0.15837 0.16000 0.16007 Eigenvalues --- 0.16109 0.16283 0.20390 0.21703 0.22343 Eigenvalues --- 0.27500 0.28430 0.29938 0.34395 0.34731 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34844 0.34952 0.35100 0.67227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.25498648D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82897 0.14972 0.02131 Iteration 1 RMS(Cart)= 0.00026289 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91145 0.00004 -0.00003 0.00016 0.00013 2.91158 R2 2.84290 -0.00001 0.00000 -0.00001 -0.00001 2.84289 R3 2.08163 -0.00004 -0.00002 -0.00008 -0.00010 2.08153 R4 2.07553 0.00000 0.00001 -0.00002 0.00000 2.07552 R5 2.89459 -0.00001 0.00011 -0.00011 0.00000 2.89459 R6 2.07475 0.00000 -0.00002 0.00001 -0.00001 2.07474 R7 2.07694 0.00000 0.00000 -0.00001 -0.00001 2.07692 R8 2.07094 0.00000 0.00001 -0.00001 0.00000 2.07094 R9 2.07316 0.00001 0.00000 0.00001 0.00001 2.07318 R10 2.07289 0.00001 0.00000 0.00002 0.00002 2.07291 R11 2.51998 0.00005 0.00010 -0.00002 0.00007 2.52005 R12 2.06368 0.00000 -0.00002 0.00000 -0.00002 2.06366 R13 2.05706 -0.00001 -0.00003 0.00000 -0.00003 2.05704 R14 2.05393 -0.00001 -0.00003 0.00001 -0.00002 2.05392 A1 1.97364 -0.00002 0.00009 -0.00028 -0.00019 1.97345 A2 1.89229 0.00001 -0.00007 0.00011 0.00005 1.89234 A3 1.91285 0.00001 0.00009 -0.00001 0.00009 1.91294 A4 1.90876 -0.00001 -0.00016 0.00008 -0.00008 1.90868 A5 1.91445 0.00000 0.00001 -0.00009 -0.00008 1.91437 A6 1.85815 0.00001 0.00003 0.00022 0.00025 1.85840 A7 1.97029 -0.00001 0.00001 -0.00011 -0.00010 1.97020 A8 1.90133 -0.00001 0.00005 -0.00017 -0.00012 1.90121 A9 1.90598 0.00000 0.00000 0.00000 0.00000 1.90599 A10 1.91756 0.00001 -0.00007 0.00015 0.00009 1.91765 A11 1.91224 0.00000 -0.00006 0.00008 0.00002 1.91226 A12 1.85267 0.00000 0.00006 0.00006 0.00013 1.85280 A13 1.94325 0.00001 -0.00003 0.00004 0.00001 1.94326 A14 1.94094 0.00000 -0.00005 0.00005 0.00000 1.94095 A15 1.94052 0.00000 -0.00002 0.00000 -0.00003 1.94049 A16 1.87994 0.00000 0.00003 -0.00003 -0.00001 1.87993 A17 1.87945 0.00000 0.00004 -0.00004 -0.00001 1.87945 A18 1.87673 0.00000 0.00005 -0.00002 0.00003 1.87675 A19 2.18828 -0.00002 -0.00005 -0.00008 -0.00013 2.18815 A20 2.01911 0.00001 -0.00001 0.00002 0.00002 2.01913 A21 2.07572 0.00002 0.00005 0.00005 0.00010 2.07583 A22 2.12265 0.00002 -0.00006 0.00014 0.00008 2.12274 A23 2.12772 -0.00001 0.00005 -0.00012 -0.00007 2.12764 A24 2.03281 -0.00001 0.00001 -0.00002 -0.00001 2.03280 D1 3.11033 0.00000 -0.00006 -0.00007 -0.00013 3.11020 D2 -1.03769 0.00000 -0.00010 -0.00008 -0.00017 -1.03786 D3 0.97863 0.00000 0.00001 -0.00010 -0.00009 0.97854 D4 0.99056 0.00001 0.00014 -0.00007 0.00007 0.99063 D5 3.12573 0.00001 0.00010 -0.00007 0.00002 3.12575 D6 -1.14114 0.00001 0.00020 -0.00009 0.00011 -1.14103 D7 -1.03102 -0.00001 0.00009 -0.00039 -0.00030 -1.03132 D8 1.10414 -0.00001 0.00005 -0.00039 -0.00034 1.10380 D9 3.12046 -0.00001 0.00015 -0.00041 -0.00026 3.12020 D10 2.08069 -0.00001 0.00033 -0.00034 -0.00001 2.08068 D11 -1.04781 0.00001 0.00081 0.00005 0.00086 -1.04695 D12 -2.09203 -0.00001 0.00019 -0.00033 -0.00014 -2.09217 D13 1.06265 0.00001 0.00068 0.00006 0.00074 1.06339 D14 -0.06025 -0.00001 0.00013 -0.00007 0.00007 -0.06018 D15 3.09443 0.00002 0.00062 0.00032 0.00094 3.09538 D16 3.13942 0.00000 0.00008 -0.00001 0.00007 3.13949 D17 -1.04710 0.00000 0.00006 0.00002 0.00007 -1.04703 D18 1.04366 0.00000 0.00007 0.00002 0.00009 1.04375 D19 1.01338 0.00001 0.00006 0.00018 0.00024 1.01361 D20 3.11004 0.00001 0.00003 0.00020 0.00024 3.11028 D21 -1.08238 0.00001 0.00005 0.00021 0.00026 -1.08213 D22 -1.01558 0.00000 0.00005 -0.00003 0.00002 -1.01556 D23 1.08108 0.00000 0.00003 0.00000 0.00002 1.08111 D24 -3.11134 0.00000 0.00004 0.00000 0.00004 -3.11130 D25 0.01201 0.00000 0.00001 0.00023 0.00024 0.01225 D26 -3.13428 0.00003 0.00036 0.00049 0.00085 -3.13343 D27 3.14013 -0.00002 -0.00049 -0.00017 -0.00066 3.13947 D28 -0.00616 0.00001 -0.00015 0.00009 -0.00005 -0.00622 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-6.199190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1016 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0969 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3335 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0921 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.0813 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.4204 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.5984 -DE/DX = 0.0 ! ! A4 A(9,1,14) 109.3638 -DE/DX = 0.0 ! ! A5 A(9,1,15) 109.69 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4642 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8896 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9381 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.2048 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.8682 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.5632 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.1504 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3398 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2078 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1835 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7126 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6848 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5285 -DE/DX = 0.0 ! ! A19 A(1,9,10) 125.379 -DE/DX = 0.0 ! ! A20 A(1,9,13) 115.6868 -DE/DX = 0.0 ! ! A21 A(10,9,13) 118.9301 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.6191 -DE/DX = 0.0 ! ! A23 A(9,10,12) 121.9091 -DE/DX = 0.0 ! ! A24 A(11,10,12) 116.4713 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 178.2088 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -59.4551 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 56.0713 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 56.755 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 179.0911 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -65.3825 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -59.0732 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 63.2628 -DE/DX = 0.0 ! ! D9 D(15,1,2,8) 178.7893 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 119.2149 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) -60.035 -DE/DX = 0.0 ! ! D12 D(14,1,9,10) -119.8647 -DE/DX = 0.0 ! ! D13 D(14,1,9,13) 60.8854 -DE/DX = 0.0 ! ! D14 D(15,1,9,10) -3.4521 -DE/DX = 0.0 ! ! D15 D(15,1,9,13) 177.298 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.8755 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -59.9945 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.7973 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.0623 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.1922 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.016 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.1885 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.9415 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.2668 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 0.6883 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) -179.5809 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) 179.916 -DE/DX = 0.0 ! ! D28 D(13,9,10,12) -0.3532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010681 -0.001148 -0.008935 2 6 0 0.030511 0.028686 1.530898 3 6 0 1.455617 -0.024507 2.089914 4 1 0 1.455411 0.000280 3.185527 5 1 0 1.970758 -0.941137 1.776888 6 1 0 2.051665 0.826235 1.737470 7 1 0 -0.474872 0.937416 1.883328 8 1 0 -0.551025 -0.816768 1.924566 9 6 0 -1.409787 0.007678 -0.561780 10 6 0 -1.919543 0.948392 -1.357684 11 1 0 -1.328561 1.802969 -1.682312 12 1 0 -2.943211 0.901558 -1.719970 13 1 0 -2.042562 -0.830302 -0.261846 14 1 0 0.512536 -0.907150 -0.353644 15 1 0 0.550751 0.853810 -0.409124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540673 0.000000 3 C 2.560419 1.531750 0.000000 4 H 3.514829 2.183792 1.095893 0.000000 5 H 2.828223 2.183031 1.097071 1.770907 0.000000 6 H 2.826264 2.182618 1.096928 1.770477 1.769661 7 H 2.162646 1.097912 2.166740 2.509968 3.085676 8 H 2.166941 1.099068 2.163708 2.506667 2.529163 9 C 1.504397 2.540512 3.904236 4.717174 4.218732 10 C 2.522796 3.604508 4.921806 5.738467 5.341377 11 H 2.791385 3.914061 5.031998 5.890335 5.511958 12 H 3.513154 4.491444 5.892581 6.650119 6.306396 13 H 2.209072 2.872181 4.291544 4.980971 4.502828 14 H 1.101554 2.158619 2.763954 3.773351 2.582002 15 H 1.098321 2.171443 2.799181 3.803740 3.164949 6 7 8 9 10 6 H 0.000000 7 H 2.533185 0.000000 8 H 3.083579 1.756320 0.000000 9 C 4.235355 2.777955 2.756646 0.000000 10 C 5.036407 3.548430 3.970113 1.333513 0.000000 11 H 4.906613 3.767195 4.525168 2.117843 1.088551 12 H 6.075224 4.367807 4.685919 2.119391 1.086895 13 H 4.848100 3.191278 2.646746 1.092051 2.092785 14 H 3.121906 3.062914 2.515864 2.139055 3.219649 15 H 2.619421 2.512813 3.074223 2.140783 2.647842 11 12 13 14 15 11 H 0.000000 12 H 1.849609 0.000000 13 H 3.075977 2.436521 0.000000 14 H 3.535497 4.132851 2.557902 0.000000 15 H 2.460432 3.732073 3.095674 1.762248 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 -0.074423 -0.312422 0.433447 2 6 0 1.057389 0.448594 -0.283163 3 6 0 2.431503 -0.196713 -0.079087 4 1 0 3.216294 0.362899 -0.600548 5 1 0 2.698515 -0.233867 0.984346 6 1 0 2.446802 -1.225380 -0.459692 7 1 0 0.826586 0.503821 -1.355119 8 1 0 1.080748 1.486229 0.078386 9 6 0 -1.419540 0.341502 0.271413 10 6 0 -2.485118 -0.216751 -0.304047 11 1 0 -2.453819 -1.229446 -0.702060 12 1 0 -3.430513 0.311372 -0.397091 13 1 0 -1.499478 1.360992 0.654592 14 1 0 0.173565 -0.377105 1.504773 15 1 0 -0.117560 -1.344779 0.061038 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2372837 2.1014082 2.0692757 ********************************************************************** 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 -- -10.18411 -10.18233 -10.18124 -10.17340 -10.17323 Alpha occ. eigenvalues -- -0.79980 -0.74766 -0.67266 -0.58943 -0.54955 Alpha occ. eigenvalues -- -0.47106 -0.44476 -0.42082 -0.40664 -0.38263 Alpha occ. eigenvalues -- -0.35878 -0.33942 -0.32817 -0.32618 -0.24896 Alpha virt. eigenvalues -- 0.02651 0.09903 0.12185 0.12912 0.14773 Alpha virt. eigenvalues -- 0.16109 0.16844 0.17794 0.19301 0.19592 Alpha virt. eigenvalues -- 0.20642 0.24836 0.25340 0.30486 0.37825 Alpha virt. eigenvalues -- 0.49494 0.52014 0.52988 0.54118 0.55627 Alpha virt. eigenvalues -- 0.59935 0.61335 0.66059 0.66849 0.68604 Alpha virt. eigenvalues -- 0.70243 0.70411 0.80864 0.83614 0.84673 Alpha virt. eigenvalues -- 0.86752 0.86988 0.90107 0.90840 0.91990 Alpha virt. eigenvalues -- 0.93481 0.95272 0.96476 0.98281 1.07900 Alpha virt. eigenvalues -- 1.11708 1.20768 1.30393 1.40344 1.42348 Alpha virt. eigenvalues -- 1.49426 1.55085 1.64126 1.66011 1.72856 Alpha virt. eigenvalues -- 1.85451 1.88629 1.92459 1.95334 1.98057 Alpha virt. eigenvalues -- 1.98827 2.02770 2.11934 2.18776 2.22908 Alpha virt. eigenvalues -- 2.28601 2.31963 2.34004 2.40277 2.45906 Alpha virt. eigenvalues -- 2.53560 2.60753 2.69649 2.79189 2.90492 Alpha virt. eigenvalues -- 4.11245 4.15610 4.28197 4.38209 4.51197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014079 0.373260 -0.041419 0.004047 -0.004348 -0.004443 2 C 0.373260 4.983183 0.364303 -0.027006 -0.035211 -0.034899 3 C -0.041419 0.364303 5.067944 0.372557 0.377490 0.377988 4 H 0.004047 -0.027006 0.372557 0.574298 -0.030970 -0.031215 5 H -0.004348 -0.035211 0.377490 -0.030970 0.578313 -0.032736 6 H -0.004443 -0.034899 0.377988 -0.031215 -0.032736 0.577186 7 H -0.040346 0.374859 -0.036834 -0.002677 0.005123 -0.004332 8 H -0.042555 0.377227 -0.037843 -0.002846 -0.004418 0.005209 9 C 0.400235 -0.041687 0.003753 -0.000126 0.000012 0.000090 10 C -0.033136 -0.001283 -0.000032 0.000001 -0.000002 0.000004 11 H -0.012475 0.000198 -0.000011 0.000000 0.000000 -0.000001 12 H 0.004959 -0.000108 0.000002 0.000000 0.000000 0.000000 13 H -0.056815 -0.002259 -0.000030 0.000003 0.000002 0.000005 14 H 0.364736 -0.044998 -0.003264 -0.000037 0.005233 -0.000387 15 H 0.367906 -0.037313 -0.002650 -0.000046 -0.000368 0.004595 7 8 9 10 11 12 1 C -0.040346 -0.042555 0.400235 -0.033136 -0.012475 0.004959 2 C 0.374859 0.377227 -0.041687 -0.001283 0.000198 -0.000108 3 C -0.036834 -0.037843 0.003753 -0.000032 -0.000011 0.000002 4 H -0.002677 -0.002846 -0.000126 0.000001 0.000000 0.000000 5 H 0.005123 -0.004418 0.000012 -0.000002 0.000000 0.000000 6 H -0.004332 0.005209 0.000090 0.000004 -0.000001 0.000000 7 H 0.599428 -0.038682 0.000595 0.001548 0.000063 -0.000046 8 H -0.038682 0.608964 -0.002351 0.000124 0.000019 0.000006 9 C 0.000595 -0.002351 4.760955 0.685812 -0.035091 -0.024611 10 C 0.001548 0.000124 0.685812 5.009293 0.368359 0.364993 11 H 0.000063 0.000019 -0.035091 0.368359 0.576637 -0.044182 12 H -0.000046 0.000006 -0.024611 0.364993 -0.044182 0.570993 13 H -0.000207 0.004249 0.366293 -0.047877 0.006184 -0.008314 14 H 0.006185 -0.004898 -0.034087 0.000766 0.000168 -0.000217 15 H -0.005289 0.005668 -0.038460 -0.006776 0.007124 0.000056 13 14 15 1 C -0.056815 0.364736 0.367906 2 C -0.002259 -0.044998 -0.037313 3 C -0.000030 -0.003264 -0.002650 4 H 0.000003 -0.000037 -0.000046 5 H 0.000002 0.005233 -0.000368 6 H 0.000005 -0.000387 0.004595 7 H -0.000207 0.006185 -0.005289 8 H 0.004249 -0.004898 0.005668 9 C 0.366293 -0.034087 -0.038460 10 C -0.047877 0.000766 -0.006776 11 H 0.006184 0.000168 0.007124 12 H -0.008314 -0.000217 0.000056 13 H 0.613448 -0.001930 0.005457 14 H -0.001930 0.610968 -0.037146 15 H 0.005457 -0.037146 0.601951 Mulliken charges: 1 1 C -0.293685 2 C -0.248266 3 C -0.441953 4 H 0.144016 5 H 0.141879 6 H 0.142936 7 H 0.140611 8 H 0.132126 9 C -0.041329 10 C -0.341795 11 H 0.133006 12 H 0.136467 13 H 0.121791 14 H 0.138907 15 H 0.135290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019488 2 C 0.024471 3 C -0.013123 9 C 0.080462 10 C -0.072322 Electronic spatial extent (au): = 641.2309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3414 Y= 0.0821 Z= 0.0683 Tot= 0.3577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3717 YY= -32.3457 ZZ= -33.7759 XY= -0.1530 XZ= 0.5149 YZ= 0.9932 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2073 YY= 0.8187 ZZ= -0.6115 XY= -0.1530 XZ= 0.5149 YZ= 0.9932 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3799 YYY= -0.2175 ZZZ= 0.9498 XYY= -1.0010 XXY= 2.2459 XXZ= -2.8598 XZZ= 2.8360 YZZ= -0.0332 YYZ= -0.2618 XYZ= -1.6656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.3525 YYYY= -89.7969 ZZZZ= -77.8934 XXXY= -2.6617 XXXZ= 7.1420 YYYX= -0.0722 YYYZ= 3.4089 ZZZX= 0.4809 ZZZY= 0.1813 XXYY= -131.9640 XXZZ= -136.0441 YYZZ= -28.8511 XXYZ= 2.5948 YYXZ= -0.1685 ZZXY= 0.3748 N-N= 1.693705036763D+02 E-N=-7.924138911261D+02 KE= 1.945113664057D+02 B after Tr= -0.001513 -0.012229 0.011172 Rot= 0.999996 0.002255 -0.000571 0.001409 Ang= 0.31 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 H,10,B10,9,A9,1,D8,0 H,10,B11,9,A10,1,D9,0 H,9,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.5406731 B2=1.53174981 B3=1.09589342 B4=1.09707147 B5=1.09692771 B6=1.09791161 B7=1.09906772 B8=1.50439697 B9=1.33351345 B10=1.08855131 B11=1.0868951 B12=1.09205135 B13=1.10155371 B14=1.09832143 A1=112.88958569 A2=111.33984169 A3=111.20778629 A4=111.18347 A5=108.93805787 A6=109.2047885 A7=113.08132183 A8=125.37902504 A9=121.61906841 A10=121.9091161 A11=115.68675883 A12=108.42036881 A13=109.59837477 D1=179.87554764 D2=-59.99448566 D3=59.79729454 D4=122.33606734 D5=-122.13746175 D6=178.20879576 D7=119.21493612 D8=0.68833124 D9=-179.58091132 D10=-60.03500392 D11=56.75499913 D12=-59.07322173 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\\1-pentene\\0,1\C,-0 .009680542,0.0015196344,-0.0094561062\C,0.0315117815,0.0313529724,1.53 03772495\C,1.4566183948,-0.0218392937,2.0893935289\H,1.4564123628,0.00 29475066,3.1850065852\H,1.9717588404,-0.9384693804,1.7763673177\H,2.05 26660182,0.8289019345,1.7369492019\H,-0.4738712371,0.9400832626,1.8828 076191\H,-0.5500241115,-0.8141005991,1.9240447799\C,-1.4087856911,0.01 03455847,-0.5623006912\C,-1.9185418225,0.951059447,-1.3582053499\H,-1. 3275602551,1.8056365517,-1.6828323843\H,-2.9422101577,0.9042256193,-1. 720490731\H,-2.0415615125,-0.8276344983,-0.2623668845\H,0.5135369793,- 0.9044823346,-0.3541652924\H,0.5517519836,0.8564773342,-0.4096445681\\ Version=EM64L-G09RevD.01\State=1-A\HF=-196.5349802\RMSD=7.567e-09\RMSF =2.688e-05\Dipole=0.0767276,-0.0604523,0.1012922\Quadrupole=0.1338251, 0.5647209,-0.698546,0.442771,0.088124,-0.6237015\PG=C01 [X(C5H10)]\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 26.7 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:33:30 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-13362/324164/Gau-3908.chk" --------- 1-pentene --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0106814692,-0.0011476479,-0.0089352459 C,0,0.0305108543,0.0286856901,1.5308981098 C,0,1.4556174676,-0.024506576,2.0899143892 H,0,1.4554114356,0.0002802243,3.1855274455 H,0,1.9707579132,-0.9411366626,1.776888178 H,0,2.051665091,0.8262346523,1.7374700623 H,0,-0.4748721643,0.9374159803,1.8833284795 H,0,-0.5510250386,-0.8167678814,1.9245656402 C,0,-1.4097866183,0.0076783024,-0.5617798308 C,0,-1.9195427497,0.9483921647,-1.3576844895 H,0,-1.3285611823,1.8029692695,-1.682311524 H,0,-2.9432110849,0.901558337,-1.7199698707 H,0,-2.0425624397,-0.8303017806,-0.2618460241 H,0,0.5125360521,-0.9071496169,-0.3536444321 H,0,0.5507510564,0.8538100519,-0.4091237077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5044 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1016 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5317 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0969 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3335 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.0813 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 108.4204 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.5984 calculate D2E/DX2 analytically ! ! A4 A(9,1,14) 109.3638 calculate D2E/DX2 analytically ! ! A5 A(9,1,15) 109.69 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.4642 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8896 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.9381 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.2048 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.8682 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.5632 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.1504 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3398 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.2078 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.1835 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7126 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.6848 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.5285 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 125.379 calculate D2E/DX2 analytically ! ! A20 A(1,9,13) 115.6868 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 118.9301 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 121.6191 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 121.9091 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 116.4713 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 178.2088 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -59.4551 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 56.0713 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 56.755 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) 179.0911 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -65.3825 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -59.0732 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,7) 63.2628 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,8) 178.7893 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 119.2149 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,13) -60.035 calculate D2E/DX2 analytically ! ! D12 D(14,1,9,10) -119.8647 calculate D2E/DX2 analytically ! ! D13 D(14,1,9,13) 60.8854 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,10) -3.4521 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,13) 177.298 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.8755 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -59.9945 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 59.7973 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 58.0623 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 178.1922 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) -62.016 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -58.1885 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,5) 61.9415 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,6) -178.2668 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 0.6883 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,12) -179.5809 calculate D2E/DX2 analytically ! ! D27 D(13,9,10,11) 179.916 calculate D2E/DX2 analytically ! ! D28 D(13,9,10,12) -0.3532 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 -0.010681 -0.001148 -0.008935 2 6 0 0.030511 0.028686 1.530898 3 6 0 1.455617 -0.024507 2.089914 4 1 0 1.455411 0.000280 3.185527 5 1 0 1.970758 -0.941137 1.776888 6 1 0 2.051665 0.826235 1.737470 7 1 0 -0.474872 0.937416 1.883328 8 1 0 -0.551025 -0.816768 1.924566 9 6 0 -1.409787 0.007678 -0.561780 10 6 0 -1.919543 0.948392 -1.357684 11 1 0 -1.328561 1.802969 -1.682312 12 1 0 -2.943211 0.901558 -1.719970 13 1 0 -2.042562 -0.830302 -0.261846 14 1 0 0.512536 -0.907150 -0.353644 15 1 0 0.550751 0.853810 -0.409124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540673 0.000000 3 C 2.560419 1.531750 0.000000 4 H 3.514829 2.183792 1.095893 0.000000 5 H 2.828223 2.183031 1.097071 1.770907 0.000000 6 H 2.826264 2.182618 1.096928 1.770477 1.769661 7 H 2.162646 1.097912 2.166740 2.509968 3.085676 8 H 2.166941 1.099068 2.163708 2.506667 2.529163 9 C 1.504397 2.540512 3.904236 4.717174 4.218732 10 C 2.522796 3.604508 4.921806 5.738467 5.341377 11 H 2.791385 3.914061 5.031998 5.890335 5.511958 12 H 3.513154 4.491444 5.892581 6.650119 6.306396 13 H 2.209072 2.872181 4.291544 4.980971 4.502828 14 H 1.101554 2.158619 2.763954 3.773351 2.582002 15 H 1.098321 2.171443 2.799181 3.803740 3.164949 6 7 8 9 10 6 H 0.000000 7 H 2.533185 0.000000 8 H 3.083579 1.756320 0.000000 9 C 4.235355 2.777955 2.756646 0.000000 10 C 5.036407 3.548430 3.970113 1.333513 0.000000 11 H 4.906613 3.767195 4.525168 2.117843 1.088551 12 H 6.075224 4.367807 4.685919 2.119391 1.086895 13 H 4.848100 3.191278 2.646746 1.092051 2.092785 14 H 3.121906 3.062914 2.515864 2.139055 3.219649 15 H 2.619421 2.512813 3.074223 2.140783 2.647842 11 12 13 14 15 11 H 0.000000 12 H 1.849609 0.000000 13 H 3.075977 2.436521 0.000000 14 H 3.535497 4.132851 2.557902 0.000000 15 H 2.460432 3.732073 3.095674 1.762248 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 -0.074423 -0.312422 0.433447 2 6 0 1.057389 0.448594 -0.283163 3 6 0 2.431503 -0.196713 -0.079087 4 1 0 3.216294 0.362899 -0.600548 5 1 0 2.698515 -0.233867 0.984346 6 1 0 2.446802 -1.225380 -0.459692 7 1 0 0.826586 0.503821 -1.355119 8 1 0 1.080748 1.486229 0.078386 9 6 0 -1.419540 0.341502 0.271413 10 6 0 -2.485118 -0.216751 -0.304047 11 1 0 -2.453819 -1.229446 -0.702060 12 1 0 -3.430513 0.311372 -0.397091 13 1 0 -1.499478 1.360992 0.654592 14 1 0 0.173565 -0.377105 1.504773 15 1 0 -0.117560 -1.344779 0.061038 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2372837 2.1014082 2.0692757 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 169.3705036763 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= 3.94D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324164/Gau-3908.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) = -196.534980195 A.U. after 1 cycles NFock= 1 Conv=0.27D-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= 4.85D+01 4.81D+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= 3.68D+00 6.71D-01. 45 vectors produced by pass 2 Test12= 3.13D-15 2.08D-09 XBig12= 2.37D-02 2.71D-02. 45 vectors produced by pass 3 Test12= 3.13D-15 2.08D-09 XBig12= 2.72D-05 7.50D-04. 45 vectors produced by pass 4 Test12= 3.13D-15 2.08D-09 XBig12= 1.53D-08 1.50D-05. 13 vectors produced by pass 5 Test12= 3.13D-15 2.08D-09 XBig12= 7.34D-12 4.02D-07. 2 vectors produced by pass 6 Test12= 3.13D-15 2.08D-09 XBig12= 3.80D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 240 with 48 vectors. Isotropic polarizability for W= 0.000000 53.43 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 -- -10.18411 -10.18233 -10.18124 -10.17340 -10.17323 Alpha occ. eigenvalues -- -0.79980 -0.74766 -0.67266 -0.58943 -0.54955 Alpha occ. eigenvalues -- -0.47106 -0.44476 -0.42082 -0.40664 -0.38263 Alpha occ. eigenvalues -- -0.35878 -0.33942 -0.32817 -0.32618 -0.24896 Alpha virt. eigenvalues -- 0.02651 0.09903 0.12185 0.12912 0.14773 Alpha virt. eigenvalues -- 0.16109 0.16844 0.17794 0.19301 0.19592 Alpha virt. eigenvalues -- 0.20642 0.24836 0.25340 0.30486 0.37825 Alpha virt. eigenvalues -- 0.49494 0.52014 0.52988 0.54118 0.55627 Alpha virt. eigenvalues -- 0.59935 0.61335 0.66059 0.66849 0.68604 Alpha virt. eigenvalues -- 0.70243 0.70411 0.80864 0.83614 0.84673 Alpha virt. eigenvalues -- 0.86752 0.86988 0.90107 0.90840 0.91990 Alpha virt. eigenvalues -- 0.93481 0.95272 0.96476 0.98281 1.07900 Alpha virt. eigenvalues -- 1.11708 1.20768 1.30393 1.40344 1.42348 Alpha virt. eigenvalues -- 1.49426 1.55085 1.64126 1.66011 1.72856 Alpha virt. eigenvalues -- 1.85451 1.88629 1.92459 1.95334 1.98057 Alpha virt. eigenvalues -- 1.98827 2.02770 2.11934 2.18776 2.22908 Alpha virt. eigenvalues -- 2.28601 2.31963 2.34004 2.40277 2.45906 Alpha virt. eigenvalues -- 2.53560 2.60753 2.69649 2.79189 2.90492 Alpha virt. eigenvalues -- 4.11245 4.15610 4.28197 4.38209 4.51197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014078 0.373260 -0.041419 0.004047 -0.004348 -0.004443 2 C 0.373260 4.983183 0.364303 -0.027006 -0.035211 -0.034899 3 C -0.041419 0.364303 5.067944 0.372557 0.377490 0.377988 4 H 0.004047 -0.027006 0.372557 0.574299 -0.030970 -0.031215 5 H -0.004348 -0.035211 0.377490 -0.030970 0.578313 -0.032736 6 H -0.004443 -0.034899 0.377988 -0.031215 -0.032736 0.577186 7 H -0.040346 0.374859 -0.036834 -0.002677 0.005123 -0.004332 8 H -0.042555 0.377227 -0.037843 -0.002846 -0.004418 0.005209 9 C 0.400235 -0.041687 0.003753 -0.000126 0.000012 0.000090 10 C -0.033136 -0.001283 -0.000032 0.000001 -0.000002 0.000004 11 H -0.012475 0.000198 -0.000011 0.000000 0.000000 -0.000001 12 H 0.004959 -0.000108 0.000002 0.000000 0.000000 0.000000 13 H -0.056815 -0.002259 -0.000030 0.000003 0.000002 0.000005 14 H 0.364736 -0.044998 -0.003264 -0.000037 0.005233 -0.000387 15 H 0.367906 -0.037313 -0.002650 -0.000046 -0.000368 0.004595 7 8 9 10 11 12 1 C -0.040346 -0.042555 0.400235 -0.033136 -0.012475 0.004959 2 C 0.374859 0.377227 -0.041687 -0.001283 0.000198 -0.000108 3 C -0.036834 -0.037843 0.003753 -0.000032 -0.000011 0.000002 4 H -0.002677 -0.002846 -0.000126 0.000001 0.000000 0.000000 5 H 0.005123 -0.004418 0.000012 -0.000002 0.000000 0.000000 6 H -0.004332 0.005209 0.000090 0.000004 -0.000001 0.000000 7 H 0.599428 -0.038682 0.000595 0.001548 0.000063 -0.000046 8 H -0.038682 0.608964 -0.002351 0.000124 0.000019 0.000006 9 C 0.000595 -0.002351 4.760955 0.685812 -0.035091 -0.024611 10 C 0.001548 0.000124 0.685812 5.009293 0.368359 0.364993 11 H 0.000063 0.000019 -0.035091 0.368359 0.576637 -0.044182 12 H -0.000046 0.000006 -0.024611 0.364993 -0.044182 0.570993 13 H -0.000207 0.004249 0.366293 -0.047877 0.006184 -0.008314 14 H 0.006185 -0.004898 -0.034087 0.000766 0.000168 -0.000217 15 H -0.005289 0.005668 -0.038460 -0.006776 0.007124 0.000056 13 14 15 1 C -0.056815 0.364736 0.367906 2 C -0.002259 -0.044998 -0.037313 3 C -0.000030 -0.003264 -0.002650 4 H 0.000003 -0.000037 -0.000046 5 H 0.000002 0.005233 -0.000368 6 H 0.000005 -0.000387 0.004595 7 H -0.000207 0.006185 -0.005289 8 H 0.004249 -0.004898 0.005668 9 C 0.366293 -0.034087 -0.038460 10 C -0.047877 0.000766 -0.006776 11 H 0.006184 0.000168 0.007124 12 H -0.008314 -0.000217 0.000056 13 H 0.613448 -0.001930 0.005457 14 H -0.001930 0.610968 -0.037146 15 H 0.005457 -0.037146 0.601951 Mulliken charges: 1 1 C -0.293684 2 C -0.248266 3 C -0.441953 4 H 0.144016 5 H 0.141879 6 H 0.142935 7 H 0.140611 8 H 0.132126 9 C -0.041329 10 C -0.341795 11 H 0.133006 12 H 0.136467 13 H 0.121791 14 H 0.138907 15 H 0.135290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019487 2 C 0.024471 3 C -0.013123 9 C 0.080461 10 C -0.072322 APT charges: 1 1 C 0.090689 2 C 0.146996 3 C 0.086853 4 H -0.042883 5 H -0.031609 6 H -0.029545 7 H -0.050943 8 H -0.055436 9 C 0.075265 10 C -0.105552 11 H 0.016248 12 H 0.014501 13 H -0.014923 14 H -0.054053 15 H -0.045606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008971 2 C 0.040617 3 C -0.017184 9 C 0.060341 10 C -0.074804 Electronic spatial extent (au): = 641.2309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3414 Y= 0.0821 Z= 0.0683 Tot= 0.3577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3717 YY= -32.3457 ZZ= -33.7759 XY= -0.1530 XZ= 0.5149 YZ= 0.9932 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2073 YY= 0.8187 ZZ= -0.6115 XY= -0.1530 XZ= 0.5149 YZ= 0.9932 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3799 YYY= -0.2175 ZZZ= 0.9498 XYY= -1.0010 XXY= 2.2459 XXZ= -2.8598 XZZ= 2.8360 YZZ= -0.0332 YYZ= -0.2618 XYZ= -1.6656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.3526 YYYY= -89.7969 ZZZZ= -77.8934 XXXY= -2.6617 XXXZ= 7.1420 YYYX= -0.0722 YYYZ= 3.4089 ZZZX= 0.4809 ZZZY= 0.1813 XXYY= -131.9640 XXZZ= -136.0441 YYZZ= -28.8511 XXYZ= 2.5948 YYXZ= -0.1685 ZZXY= 0.3748 N-N= 1.693705036763D+02 E-N=-7.924138878572D+02 KE= 1.945113653427D+02 Exact polarizability: 69.790 2.235 48.445 6.392 4.317 42.059 Approx polarizability: 84.667 6.531 68.881 12.089 8.568 60.802 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 --- -3.6797 -0.0004 -0.0001 0.0009 7.2614 12.8619 Low frequencies --- 97.3795 105.2184 231.0145 Diagonal vibrational polarizability: 1.0077960 0.8546381 2.0944935 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 -- 97.3467 105.2165 231.0142 Red. masses -- 2.6010 1.9214 1.6818 Frc consts -- 0.0145 0.0125 0.0529 IR Inten -- 0.0557 0.0243 0.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.21 0.00 0.09 0.00 0.02 0.09 -0.11 2 6 -0.06 0.01 0.04 0.05 0.11 0.11 0.05 0.09 -0.05 3 6 -0.06 -0.05 -0.14 -0.02 -0.11 -0.06 -0.05 -0.09 0.06 4 1 -0.11 -0.11 -0.27 0.05 -0.06 0.09 0.05 -0.40 -0.13 5 1 0.10 -0.04 -0.18 -0.02 -0.44 -0.07 -0.02 0.17 0.06 6 1 -0.17 -0.06 -0.12 -0.15 0.00 -0.35 -0.27 -0.20 0.37 7 1 -0.20 -0.02 0.07 0.04 0.34 0.13 0.12 0.11 -0.07 8 1 0.04 0.02 0.00 0.19 0.03 0.32 0.13 0.09 -0.04 9 6 -0.02 -0.01 0.11 -0.01 0.04 -0.11 -0.05 0.00 0.08 10 6 0.14 -0.02 -0.19 -0.02 -0.12 0.05 0.02 -0.06 0.01 11 1 0.30 0.04 -0.31 0.00 -0.20 0.27 0.19 0.04 -0.23 12 1 0.11 -0.08 -0.31 -0.04 -0.17 -0.03 -0.09 -0.22 0.19 13 1 -0.17 -0.06 0.22 -0.03 0.12 -0.32 -0.19 -0.11 0.33 14 1 0.03 0.24 0.21 -0.09 0.09 0.02 0.07 -0.03 -0.13 15 1 0.04 0.02 0.35 0.05 0.09 0.00 0.03 0.13 -0.21 4 5 6 A A A Frequencies -- 251.2004 383.2781 436.4923 Red. masses -- 1.2282 2.6170 2.0073 Frc consts -- 0.0457 0.2265 0.2253 IR Inten -- 0.0201 0.0995 1.3445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 -0.05 0.09 0.03 -0.12 -0.01 -0.06 2 6 0.00 -0.01 -0.10 0.13 -0.07 0.04 -0.02 -0.10 0.04 3 6 -0.02 -0.02 0.04 0.23 -0.01 -0.04 0.05 0.02 -0.02 4 1 0.11 0.23 0.51 0.09 0.13 -0.10 -0.07 0.15 -0.06 5 1 -0.35 -0.43 0.11 0.36 -0.01 -0.08 0.13 0.05 -0.03 6 1 0.15 0.13 -0.36 0.34 0.02 -0.10 0.19 0.03 -0.03 7 1 0.03 -0.13 -0.11 0.16 -0.10 0.03 0.00 -0.06 0.03 8 1 0.00 0.02 -0.20 0.19 -0.05 -0.03 -0.03 -0.10 0.04 9 6 -0.01 0.01 0.06 -0.16 -0.02 0.00 -0.03 0.19 0.05 10 6 0.03 -0.01 0.00 -0.17 0.00 -0.03 0.12 -0.06 0.02 11 1 0.11 0.03 -0.10 -0.13 0.10 -0.29 0.49 -0.08 0.12 12 1 -0.02 -0.08 0.05 -0.23 -0.06 0.20 -0.04 -0.37 -0.12 13 1 -0.08 -0.04 0.16 -0.31 -0.12 0.25 -0.08 0.18 0.05 14 1 0.08 0.13 -0.02 -0.15 0.20 0.06 -0.11 -0.32 -0.08 15 1 0.00 0.02 0.07 -0.03 0.03 0.16 -0.37 0.08 -0.28 7 8 9 A A A Frequencies -- 644.2128 756.1422 883.6013 Red. masses -- 1.5323 1.1028 1.2587 Frc consts -- 0.3747 0.3715 0.5790 IR Inten -- 7.3171 2.4594 0.3229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.02 -0.03 0.04 0.09 0.05 2 6 0.04 0.05 -0.05 -0.01 -0.04 -0.06 -0.01 -0.05 0.01 3 6 0.05 -0.01 0.00 0.00 -0.01 -0.01 -0.05 -0.03 -0.03 4 1 0.11 -0.05 0.04 0.02 0.05 0.08 -0.13 0.21 0.10 5 1 0.00 -0.01 0.02 -0.18 0.20 0.04 -0.24 0.26 0.03 6 1 0.03 -0.02 0.02 0.24 -0.07 0.16 0.38 -0.08 0.13 7 1 0.06 0.03 -0.05 0.00 0.53 -0.03 -0.26 0.05 0.07 8 1 0.09 0.05 -0.07 0.10 -0.22 0.47 0.34 -0.07 0.04 9 6 -0.10 -0.04 0.15 -0.01 0.00 0.03 0.02 -0.02 -0.02 10 6 -0.03 0.00 -0.04 0.01 0.01 0.00 0.01 -0.03 -0.01 11 1 -0.14 -0.17 0.38 0.06 0.00 0.03 -0.24 -0.01 -0.08 12 1 0.14 0.21 -0.65 0.00 -0.02 -0.07 0.09 0.15 0.16 13 1 0.00 0.13 -0.28 0.04 0.02 0.01 -0.17 -0.02 -0.06 14 1 0.19 -0.22 -0.05 0.11 0.33 -0.04 0.01 -0.33 0.03 15 1 -0.04 0.08 -0.20 -0.06 -0.14 0.31 -0.01 0.23 -0.33 10 11 12 A A A Frequencies -- 895.7925 937.4273 959.3872 Red. masses -- 1.6896 1.3596 2.0429 Frc consts -- 0.7988 0.7039 1.1078 IR Inten -- 6.0583 35.4154 0.4661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.13 0.00 0.00 0.01 0.20 -0.05 0.01 2 6 0.01 0.08 -0.06 0.00 0.00 0.00 0.06 -0.06 0.04 3 6 0.09 0.02 -0.06 0.00 0.00 -0.01 -0.12 0.02 0.00 4 1 0.49 -0.29 0.22 0.03 -0.01 0.02 -0.27 0.18 -0.05 5 1 -0.38 0.05 0.06 -0.04 0.01 0.00 -0.04 0.09 -0.02 6 1 -0.07 -0.07 0.18 0.00 -0.01 0.02 0.03 0.03 -0.03 7 1 -0.32 0.09 0.01 -0.03 0.00 0.01 0.07 -0.08 0.04 8 1 -0.01 0.06 -0.01 0.01 0.00 -0.01 0.15 -0.06 0.01 9 6 -0.02 0.06 -0.05 0.02 0.02 -0.05 -0.07 0.06 -0.01 10 6 -0.04 0.02 -0.01 -0.05 -0.06 0.15 -0.13 0.05 -0.02 11 1 0.14 0.02 -0.02 0.20 0.25 -0.62 0.37 0.02 0.10 12 1 -0.20 -0.24 0.11 0.20 0.25 -0.61 -0.37 -0.42 -0.26 13 1 -0.01 0.03 0.05 -0.01 -0.01 0.02 0.10 0.07 0.04 14 1 -0.09 -0.29 0.14 -0.03 -0.03 0.01 0.27 -0.07 -0.01 15 1 -0.04 -0.04 -0.05 0.00 0.00 -0.01 0.36 -0.04 -0.03 13 14 15 A A A Frequencies -- 1032.7553 1042.6315 1060.7505 Red. masses -- 1.1661 1.5232 1.9292 Frc consts -- 0.7328 0.9756 1.2789 IR Inten -- 5.9090 5.6356 4.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 0.01 -0.03 0.04 -0.15 -0.04 0.02 2 6 -0.03 0.04 0.01 0.13 -0.06 -0.02 0.19 0.03 0.00 3 6 0.02 -0.05 -0.01 -0.08 0.09 -0.02 -0.11 0.04 -0.05 4 1 -0.03 0.07 0.04 0.03 -0.07 -0.03 -0.11 0.11 0.03 5 1 -0.01 0.08 0.01 -0.13 -0.03 -0.01 -0.22 0.17 -0.02 6 1 0.21 -0.06 0.04 -0.32 0.09 -0.04 0.00 0.02 0.02 7 1 -0.14 -0.06 0.03 0.25 0.04 -0.03 0.23 -0.08 -0.02 8 1 0.11 0.08 -0.11 0.01 -0.10 0.10 0.49 0.08 -0.18 9 6 0.04 -0.02 -0.05 0.00 0.06 -0.05 0.02 -0.08 0.05 10 6 -0.01 0.03 0.02 0.02 -0.04 0.00 0.02 0.02 0.01 11 1 0.09 -0.12 0.42 -0.30 -0.13 0.22 0.18 0.06 -0.08 12 1 0.01 -0.01 -0.33 0.16 0.21 -0.11 -0.04 -0.08 0.07 13 1 0.09 -0.26 0.59 -0.41 -0.16 0.46 0.36 0.05 -0.22 14 1 -0.26 0.11 0.03 0.06 -0.07 0.02 -0.46 0.02 0.10 15 1 0.23 0.01 -0.04 -0.27 -0.03 0.05 -0.04 -0.07 0.08 16 17 18 A A A Frequencies -- 1124.1105 1209.4135 1282.3146 Red. masses -- 1.9418 1.9757 1.3240 Frc consts -- 1.4457 1.7027 1.2827 IR Inten -- 0.7380 0.4048 0.1364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.13 -0.03 0.15 0.08 0.01 -0.03 0.00 2 6 -0.02 0.13 -0.13 -0.01 -0.10 -0.08 -0.02 -0.05 -0.09 3 6 -0.02 -0.08 0.09 0.02 0.07 0.05 0.01 0.05 0.08 4 1 -0.39 0.23 -0.15 0.06 -0.13 -0.10 -0.03 -0.09 -0.14 5 1 0.46 -0.02 -0.03 0.12 -0.19 0.01 0.20 -0.19 0.02 6 1 0.27 0.02 -0.16 -0.30 0.11 -0.09 -0.20 0.12 -0.13 7 1 0.30 0.23 -0.19 0.01 0.23 -0.06 -0.30 0.18 -0.02 8 1 0.16 0.10 -0.04 0.00 -0.20 0.22 0.34 -0.12 0.09 9 6 0.02 0.03 -0.06 0.08 -0.14 -0.04 -0.05 0.05 0.03 10 6 -0.01 -0.01 0.00 -0.06 0.06 0.01 0.03 -0.03 0.00 11 1 -0.01 0.01 -0.05 0.29 0.03 0.10 -0.09 -0.01 -0.03 12 1 -0.03 -0.04 0.08 -0.19 -0.22 -0.14 0.10 0.11 0.06 13 1 -0.07 -0.03 0.09 0.31 -0.15 0.05 0.01 0.07 -0.01 14 1 0.27 -0.20 0.04 0.02 -0.20 0.04 -0.43 -0.02 0.10 15 1 -0.14 -0.03 -0.02 -0.32 0.26 -0.22 0.54 -0.02 -0.09 19 20 21 A A A Frequencies -- 1313.1925 1336.4255 1345.9250 Red. masses -- 1.2995 1.1583 1.1858 Frc consts -- 1.3203 1.2189 1.2656 IR Inten -- 6.0263 0.3560 0.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 -0.03 0.00 0.04 -0.04 -0.04 -0.04 2 6 0.06 0.04 -0.04 -0.03 -0.02 -0.01 -0.01 0.00 0.03 3 6 -0.02 -0.04 0.03 0.00 0.00 -0.04 0.01 0.03 0.02 4 1 -0.17 0.10 -0.05 0.07 -0.03 0.04 0.04 -0.05 -0.02 5 1 0.08 0.06 0.01 -0.09 0.02 -0.01 0.07 -0.08 0.01 6 1 0.07 0.00 -0.08 0.06 -0.04 0.06 -0.10 0.05 -0.01 7 1 -0.29 0.02 0.03 0.53 0.05 -0.12 -0.34 -0.07 0.09 8 1 -0.33 0.01 0.07 -0.22 -0.05 0.08 0.51 0.04 -0.12 9 6 0.01 -0.04 0.02 -0.01 -0.04 -0.02 0.01 -0.05 -0.03 10 6 0.00 0.05 0.02 0.03 0.06 0.03 0.01 0.06 0.03 11 1 0.13 0.02 0.08 0.28 0.05 0.10 0.26 0.05 0.10 12 1 -0.03 -0.04 -0.08 0.05 0.07 0.06 0.00 0.01 0.01 13 1 -0.40 -0.01 -0.16 -0.46 -0.02 -0.18 -0.52 -0.05 -0.17 14 1 -0.57 -0.05 0.12 -0.12 -0.06 0.05 0.35 0.10 -0.12 15 1 -0.36 -0.04 0.13 0.46 0.05 -0.15 -0.09 -0.08 0.09 22 23 24 A A A Frequencies -- 1402.7555 1439.5271 1475.7619 Red. masses -- 1.4713 1.2441 1.1861 Frc consts -- 1.7058 1.5189 1.5220 IR Inten -- 1.0731 1.0360 0.8194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.02 0.00 0.00 0.00 0.05 0.02 -0.01 2 6 0.16 0.00 -0.03 0.03 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 -0.03 0.02 -0.13 0.05 -0.01 -0.01 0.00 0.00 4 1 -0.13 0.08 -0.03 0.35 -0.39 0.21 0.01 0.00 0.02 5 1 0.00 0.11 0.02 0.50 -0.22 -0.17 0.03 0.00 -0.01 6 1 -0.02 0.02 -0.11 0.55 -0.01 0.14 0.02 0.00 0.01 7 1 -0.50 -0.03 0.11 -0.07 -0.02 0.02 0.00 0.03 0.00 8 1 -0.54 -0.04 0.13 -0.07 -0.02 0.03 0.02 0.02 -0.04 9 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.10 -0.01 -0.04 10 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 11 1 0.12 0.01 0.02 -0.02 0.00 0.00 0.56 -0.06 0.17 12 1 0.06 0.09 0.08 -0.01 -0.01 -0.01 0.28 0.53 0.30 13 1 0.03 -0.01 0.00 0.01 0.00 0.00 0.25 -0.03 0.08 14 1 0.37 0.05 -0.09 0.00 0.03 0.00 0.01 -0.22 -0.01 15 1 0.36 0.05 -0.13 -0.01 0.02 -0.03 -0.14 -0.06 0.20 25 26 27 A A A Frequencies -- 1510.4725 1523.0808 1529.0774 Red. masses -- 1.0975 1.0588 1.0413 Frc consts -- 1.4753 1.4471 1.4345 IR Inten -- 2.1433 0.4367 5.8110 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.04 -0.01 0.03 -0.02 0.00 0.00 0.00 2 6 -0.01 0.03 -0.02 -0.02 0.03 -0.02 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.01 -0.03 -0.04 4 1 0.00 0.02 0.02 0.17 -0.16 0.11 0.10 0.40 0.58 5 1 0.00 0.04 0.00 0.07 0.45 0.00 0.44 0.16 -0.13 6 1 -0.03 0.00 -0.02 -0.03 0.14 -0.41 -0.43 -0.11 0.22 7 1 0.02 -0.32 -0.03 0.05 -0.45 -0.05 -0.03 0.06 -0.01 8 1 0.08 -0.09 0.29 0.13 -0.14 0.41 0.02 -0.01 -0.02 9 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 -0.02 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 12 1 0.06 0.13 0.08 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 13 1 0.05 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 14 1 -0.04 0.59 0.07 0.01 -0.23 -0.03 -0.02 -0.01 0.00 15 1 -0.20 0.18 -0.55 0.07 -0.06 0.21 0.03 0.00 0.00 28 29 30 A A A Frequencies -- 1539.2943 1733.2454 3008.4497 Red. masses -- 1.0816 4.4892 1.0651 Frc consts -- 1.5099 7.9458 5.6797 IR Inten -- 3.7420 9.1240 23.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.06 0.00 -0.02 -0.02 0.03 -0.06 2 6 0.01 0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 3 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.17 0.21 -0.09 0.00 0.00 0.01 -0.02 -0.02 0.02 5 1 -0.05 -0.47 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 6 1 0.00 -0.16 0.46 -0.01 0.00 0.00 0.00 0.03 0.01 7 1 -0.03 -0.43 -0.04 0.03 0.01 -0.01 -0.03 0.00 -0.13 8 1 0.05 -0.12 0.41 0.02 0.00 -0.01 0.00 0.04 0.02 9 6 0.00 0.00 0.00 0.36 0.12 0.17 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.30 -0.15 -0.16 0.00 0.00 0.00 11 1 -0.02 0.00 0.00 0.44 -0.25 0.05 0.00 0.01 0.00 12 1 -0.01 -0.02 -0.01 -0.06 0.43 0.15 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.36 0.19 -0.04 0.00 -0.02 -0.01 14 1 0.01 -0.20 -0.02 -0.12 0.03 0.00 0.21 -0.04 0.89 15 1 0.06 -0.06 0.18 0.17 -0.03 0.02 -0.02 -0.33 -0.14 31 32 33 A A A Frequencies -- 3033.8190 3042.0066 3055.8566 Red. masses -- 1.0634 1.0364 1.0923 Frc consts -- 5.7667 5.6507 6.0096 IR Inten -- 27.3370 34.1732 11.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.06 0.04 2 6 0.01 -0.07 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.05 3 6 0.00 0.01 0.00 -0.04 0.02 -0.01 0.00 0.01 0.01 4 1 -0.03 -0.02 0.02 0.35 0.27 -0.25 0.05 0.04 -0.04 5 1 0.01 0.00 0.05 0.14 -0.01 0.60 -0.01 0.00 -0.04 6 1 0.00 -0.10 -0.04 0.00 -0.55 -0.21 0.00 -0.11 -0.04 7 1 -0.10 0.00 -0.49 0.00 0.00 -0.01 0.12 -0.03 0.54 8 1 0.02 0.79 0.29 0.00 -0.07 -0.03 0.00 0.19 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.07 0.02 14 1 -0.03 0.01 -0.13 0.02 -0.01 0.07 -0.05 0.02 -0.19 15 1 0.00 -0.08 -0.03 0.00 0.05 0.02 -0.03 -0.71 -0.26 34 35 36 A A A Frequencies -- 3074.5347 3108.0785 3112.9746 Red. masses -- 1.1026 1.1030 1.1018 Frc consts -- 6.1407 6.2781 6.2908 IR Inten -- 22.1678 60.7675 40.8754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.06 0.01 0.02 0.03 0.00 -0.01 0.01 3 6 0.00 0.02 0.03 0.01 0.05 0.07 -0.04 -0.06 0.05 4 1 0.02 0.02 0.00 0.01 0.02 0.01 0.61 0.44 -0.41 5 1 -0.06 0.01 -0.25 -0.15 0.03 -0.63 -0.09 0.00 -0.33 6 1 0.00 -0.22 -0.08 0.00 -0.62 -0.22 -0.01 0.34 0.14 7 1 0.12 -0.03 0.58 -0.06 0.01 -0.26 -0.02 0.00 -0.08 8 1 0.01 0.40 0.13 0.00 -0.21 -0.07 0.00 0.06 0.02 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.08 -0.03 0.00 0.05 0.02 0.00 -0.03 -0.01 14 1 0.06 -0.02 0.25 -0.01 0.01 -0.06 0.00 0.00 -0.01 15 1 0.02 0.49 0.18 -0.01 -0.09 -0.03 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 3133.9451 3155.1497 3233.0695 Red. masses -- 1.0838 1.0657 1.1155 Frc consts -- 6.2717 6.2507 6.8701 IR Inten -- 33.2962 6.8376 23.4315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 0.00 0.00 4 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.08 0.03 0.01 0.02 0.01 0.00 0.01 0.00 10 6 0.01 0.00 0.00 -0.05 -0.04 -0.03 -0.06 0.08 0.01 11 1 0.01 -0.11 -0.04 -0.03 0.73 0.28 0.01 -0.56 -0.22 12 1 -0.19 0.11 -0.02 0.50 -0.29 0.04 0.68 -0.38 0.07 13 1 0.07 -0.89 -0.34 0.01 -0.20 -0.08 0.01 -0.10 -0.04 14 1 -0.01 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 15 1 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 -- 98.958882 858.824664 872.160847 X 0.999989 -0.002704 0.003842 Y 0.002131 0.989862 0.142016 Z -0.004187 -0.142006 0.989857 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.87525 0.10085 0.09931 Rotational constants (GHZ): 18.23728 2.10141 2.06928 Zero-point vibrational energy 361509.9 (Joules/Mol) 86.40293 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.06 151.38 332.38 361.42 551.45 (Kelvin) 628.01 926.88 1087.92 1271.30 1288.84 1348.75 1380.34 1485.90 1500.11 1526.18 1617.34 1740.07 1844.96 1889.39 1922.82 1936.48 2018.25 2071.16 2123.29 2173.23 2191.37 2200.00 2214.70 2493.75 4328.48 4364.98 4376.76 4396.69 4423.56 4471.83 4478.87 4509.04 4539.55 4651.66 Zero-point correction= 0.137692 (Hartree/Particle) Thermal correction to Energy= 0.144232 Thermal correction to Enthalpy= 0.145176 Thermal correction to Gibbs Free Energy= 0.107899 Sum of electronic and zero-point Energies= -196.397288 Sum of electronic and thermal Energies= -196.390748 Sum of electronic and thermal Enthalpies= -196.389804 Sum of electronic and thermal Free Energies= -196.427081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.507 22.471 78.457 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.808 Vibrational 88.730 16.509 13.990 Vibration 1 0.603 1.951 3.507 Vibration 2 0.605 1.945 3.355 Vibration 3 0.653 1.794 1.871 Vibration 4 0.663 1.761 1.722 Vibration 5 0.752 1.506 1.026 Vibration 6 0.797 1.391 0.838 Q Log10(Q) Ln(Q) Total Bot 0.234453D-49 -49.629944 -114.277169 Total V=0 0.505555D+14 13.703769 31.554094 Vib (Bot) 0.104328D-61 -61.981598 -142.717904 Vib (Bot) 1 0.210928D+01 0.324135 0.746348 Vib (Bot) 2 0.194851D+01 0.289703 0.667066 Vib (Bot) 3 0.852202D+00 -0.069457 -0.159931 Vib (Bot) 4 0.776514D+00 -0.109851 -0.252941 Vib (Bot) 5 0.470651D+00 -0.327301 -0.753639 Vib (Bot) 6 0.397150D+00 -0.401046 -0.923442 Vib (V=0) 0.224965D+02 1.352114 3.113358 Vib (V=0) 1 0.266774D+01 0.426143 0.981230 Vib (V=0) 2 0.251164D+01 0.399957 0.920936 Vib (V=0) 3 0.148805D+01 0.172618 0.397469 Vib (V=0) 4 0.142357D+01 0.153377 0.353165 Vib (V=0) 5 0.118667D+01 0.074329 0.171149 Vib (V=0) 6 0.113854D+01 0.056347 0.129743 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362830 16.953543 Rotational 0.974595D+05 4.988824 11.487193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061348 0.000006065 -0.000053332 2 6 -0.000020246 -0.000005713 0.000077039 3 6 -0.000010996 -0.000004070 -0.000010903 4 1 0.000006679 0.000002771 0.000000930 5 1 0.000004472 -0.000003683 -0.000000640 6 1 0.000004216 0.000010775 -0.000004627 7 1 0.000002273 0.000004259 -0.000020663 8 1 0.000006193 -0.000001144 -0.000003556 9 6 0.000010263 -0.000098405 -0.000003321 10 6 0.000016874 0.000038282 -0.000048967 11 1 -0.000019445 -0.000000988 0.000006524 12 1 -0.000003226 0.000006226 0.000023445 13 1 -0.000001484 0.000013515 0.000025661 14 1 -0.000041351 0.000018843 0.000013571 15 1 -0.000015571 0.000013269 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098405 RMS 0.000026876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049082 RMS 0.000013456 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 --- 0.00226 0.00244 0.00289 0.01879 0.03154 Eigenvalues --- 0.03492 0.03892 0.04055 0.04248 0.04498 Eigenvalues --- 0.04752 0.04775 0.07247 0.08052 0.10013 Eigenvalues --- 0.10876 0.11407 0.12452 0.12602 0.13575 Eigenvalues --- 0.13798 0.16101 0.16314 0.17560 0.21973 Eigenvalues --- 0.27575 0.29735 0.31233 0.32505 0.32768 Eigenvalues --- 0.33490 0.33512 0.33693 0.33868 0.34608 Eigenvalues --- 0.34932 0.35864 0.36352 0.64251 Angle between quadratic step and forces= 51.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032577 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91145 0.00004 0.00000 0.00022 0.00022 2.91167 R2 2.84290 -0.00001 0.00000 0.00001 0.00001 2.84291 R3 2.08163 -0.00004 0.00000 -0.00013 -0.00013 2.08150 R4 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07551 R5 2.89459 -0.00001 0.00000 -0.00003 -0.00003 2.89455 R6 2.07475 0.00000 0.00000 -0.00002 -0.00002 2.07473 R7 2.07694 0.00000 0.00000 -0.00002 -0.00002 2.07692 R8 2.07094 0.00000 0.00000 0.00001 0.00001 2.07095 R9 2.07316 0.00001 0.00000 0.00002 0.00002 2.07318 R10 2.07289 0.00001 0.00000 0.00003 0.00003 2.07292 R11 2.51998 0.00005 0.00000 0.00008 0.00008 2.52006 R12 2.06368 0.00000 0.00000 -0.00002 -0.00002 2.06365 R13 2.05706 -0.00001 0.00000 -0.00003 -0.00003 2.05703 R14 2.05393 -0.00001 0.00000 -0.00001 -0.00001 2.05392 A1 1.97364 -0.00002 0.00000 -0.00029 -0.00029 1.97336 A2 1.89229 0.00001 0.00000 0.00002 0.00002 1.89231 A3 1.91285 0.00001 0.00000 0.00006 0.00006 1.91291 A4 1.90876 -0.00001 0.00000 -0.00003 -0.00003 1.90872 A5 1.91445 0.00000 0.00000 -0.00003 -0.00003 1.91442 A6 1.85815 0.00001 0.00000 0.00030 0.00030 1.85845 A7 1.97029 -0.00001 0.00000 -0.00008 -0.00008 1.97022 A8 1.90133 -0.00001 0.00000 -0.00019 -0.00019 1.90114 A9 1.90598 0.00000 0.00000 -0.00004 -0.00004 1.90594 A10 1.91756 0.00001 0.00000 0.00012 0.00012 1.91768 A11 1.91224 0.00000 0.00000 0.00005 0.00005 1.91229 A12 1.85267 0.00000 0.00000 0.00015 0.00015 1.85282 A13 1.94325 0.00001 0.00000 0.00006 0.00006 1.94331 A14 1.94094 0.00000 0.00000 -0.00001 -0.00001 1.94094 A15 1.94052 0.00000 0.00000 -0.00001 -0.00001 1.94050 A16 1.87994 0.00000 0.00000 -0.00003 -0.00003 1.87991 A17 1.87945 0.00000 0.00000 -0.00003 -0.00003 1.87943 A18 1.87673 0.00000 0.00000 0.00001 0.00001 1.87674 A19 2.18828 -0.00002 0.00000 -0.00012 -0.00012 2.18816 A20 2.01911 0.00001 0.00000 0.00002 0.00002 2.01914 A21 2.07572 0.00002 0.00000 0.00009 0.00009 2.07581 A22 2.12265 0.00002 0.00000 0.00010 0.00010 2.12276 A23 2.12772 -0.00001 0.00000 -0.00007 -0.00007 2.12765 A24 2.03281 -0.00001 0.00000 -0.00003 -0.00003 2.03277 D1 3.11033 0.00000 0.00000 -0.00010 -0.00010 3.11023 D2 -1.03769 0.00000 0.00000 -0.00013 -0.00013 -1.03782 D3 0.97863 0.00000 0.00000 -0.00008 -0.00008 0.97855 D4 0.99056 0.00001 0.00000 0.00012 0.00012 0.99068 D5 3.12573 0.00001 0.00000 0.00009 0.00009 3.12582 D6 -1.14114 0.00001 0.00000 0.00014 0.00014 -1.14100 D7 -1.03102 -0.00001 0.00000 -0.00029 -0.00029 -1.03131 D8 1.10414 -0.00001 0.00000 -0.00032 -0.00032 1.10382 D9 3.12046 -0.00001 0.00000 -0.00027 -0.00027 3.12019 D10 2.08069 -0.00001 0.00000 -0.00027 -0.00027 2.08042 D11 -1.04781 0.00001 0.00000 0.00070 0.00070 -1.04711 D12 -2.09203 -0.00001 0.00000 -0.00046 -0.00046 -2.09250 D13 1.06265 0.00001 0.00000 0.00051 0.00051 1.06316 D14 -0.06025 -0.00001 0.00000 -0.00013 -0.00013 -0.06038 D15 3.09443 0.00002 0.00000 0.00084 0.00084 3.09527 D16 3.13942 0.00000 0.00000 0.00005 0.00005 3.13947 D17 -1.04710 0.00000 0.00000 0.00005 0.00005 -1.04705 D18 1.04366 0.00000 0.00000 0.00005 0.00005 1.04371 D19 1.01338 0.00001 0.00000 0.00026 0.00026 1.01364 D20 3.11004 0.00001 0.00000 0.00025 0.00025 3.11030 D21 -1.08238 0.00001 0.00000 0.00026 0.00026 -1.08212 D22 -1.01558 0.00000 0.00000 -0.00002 -0.00002 -1.01560 D23 1.08108 0.00000 0.00000 -0.00002 -0.00002 1.08106 D24 -3.11134 0.00000 0.00000 -0.00002 -0.00002 -3.11136 D25 0.01201 0.00000 0.00000 0.00035 0.00035 0.01237 D26 -3.13428 0.00003 0.00000 0.00097 0.00097 -3.13331 D27 3.14013 -0.00002 0.00000 -0.00065 -0.00065 3.13948 D28 -0.00616 0.00001 0.00000 -0.00003 -0.00003 -0.00619 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.968238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1016 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0969 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3335 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0921 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.0813 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.4204 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.5984 -DE/DX = 0.0 ! ! A4 A(9,1,14) 109.3638 -DE/DX = 0.0 ! ! A5 A(9,1,15) 109.69 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4642 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8896 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9381 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.2048 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.8682 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.5632 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.1504 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3398 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2078 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1835 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7126 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6848 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5285 -DE/DX = 0.0 ! ! A19 A(1,9,10) 125.379 -DE/DX = 0.0 ! ! A20 A(1,9,13) 115.6868 -DE/DX = 0.0 ! ! A21 A(10,9,13) 118.9301 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.6191 -DE/DX = 0.0 ! ! A23 A(9,10,12) 121.9091 -DE/DX = 0.0 ! ! A24 A(11,10,12) 116.4713 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 178.2088 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -59.4551 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 56.0713 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 56.755 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 179.0911 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -65.3825 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -59.0732 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 63.2628 -DE/DX = 0.0 ! ! D9 D(15,1,2,8) 178.7893 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 119.2149 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) -60.035 -DE/DX = 0.0 ! ! D12 D(14,1,9,10) -119.8647 -DE/DX = 0.0 ! ! D13 D(14,1,9,13) 60.8854 -DE/DX = 0.0 ! ! D14 D(15,1,9,10) -3.4521 -DE/DX = 0.0 ! ! D15 D(15,1,9,13) 177.298 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.8755 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -59.9945 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.7973 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.0623 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.1922 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.016 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.1885 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.9415 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.2668 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 0.6883 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) -179.5809 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) 179.916 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:35:41 2019.