Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672877/Gau-3513.inp" -scrdir="/scratch/webmo-13362/672877/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3514. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ----------------------------------- C5H10 UW Bootcamp 2-methyl-2-butene ----------------------------------- 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 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.309 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 0. D6 180. D7 -60. D8 60. D9 0. D10 180. D11 -60. D12 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.54 estimate D2E/DX2 ! ! R11 R(7,12) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.09 estimate D2E/DX2 ! ! R13 R(8,10) 1.09 estimate D2E/DX2 ! ! R14 R(8,11) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(2,7,12) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A20 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A21 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A22 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,7,12) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,7,12) 0.0 estimate D2E/DX2 ! ! D17 D(2,7,8,9) 180.0 estimate D2E/DX2 ! ! D18 D(2,7,8,10) -60.0 estimate D2E/DX2 ! ! D19 D(2,7,8,11) 60.0 estimate D2E/DX2 ! ! D20 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D21 D(12,7,8,10) 120.0 estimate D2E/DX2 ! ! D22 D(12,7,8,11) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 70 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 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.133627 0.000000 2.194500 8 6 0 -2.467306 0.000000 1.424500 9 1 0 -3.295793 0.000000 2.132815 10 1 0 -2.525047 0.889981 0.797843 11 1 0 -2.525047 -0.889981 0.797843 12 1 0 -1.133627 0.000000 3.284500 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.470008 1.309000 2.470008 2.560027 3.169968 8 C 2.849000 2.470008 3.902768 4.099203 4.505377 9 H 3.925704 3.348684 4.632862 4.602947 5.277342 10 H 2.793650 2.778259 4.238921 4.567322 4.935118 11 H 2.793650 2.778259 4.238921 4.567322 4.602947 12 H 3.474630 2.080479 2.652782 2.270211 3.399861 13 H 1.090000 2.163046 3.566881 4.324332 3.898998 14 H 1.090000 2.163046 2.934438 3.898998 3.303401 15 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.169968 0.000000 8 C 4.505377 1.540000 0.000000 9 H 5.277342 2.163046 1.090000 0.000000 10 H 4.602947 2.163046 1.090000 1.779963 0.000000 11 H 4.935118 2.163046 1.090000 1.779963 1.779963 12 H 3.399861 1.090000 2.288733 2.449763 2.985227 13 H 3.898998 2.560027 2.295414 3.372710 2.093456 14 H 2.782839 3.169968 3.588258 4.640696 3.253169 15 H 3.303401 3.169968 3.588258 4.640696 3.708285 11 12 13 14 15 11 H 0.000000 12 H 2.985227 0.000000 13 H 2.093456 3.649372 0.000000 14 H 3.708285 4.100350 1.779963 0.000000 15 H 3.253169 4.100350 1.779963 1.779963 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474912 0.384904 -0.000000 2 6 0 -0.063404 0.456916 -0.000000 3 6 0 -0.770197 1.825142 -0.000000 4 1 0 -1.849986 1.676296 -0.000000 5 1 0 -0.480434 2.383775 0.889981 6 1 0 -0.480434 2.383775 -0.889981 7 6 0 -0.770197 -0.644867 0.000000 8 6 0 -0.063404 -2.013093 0.000000 9 1 0 -0.809684 -2.807552 0.000000 10 1 0 0.559868 -2.100073 -0.889981 11 1 0 0.559868 -2.100073 0.889981 12 1 0 -1.859005 -0.593897 0.000000 13 1 0 1.789793 -0.658624 0.000000 14 1 0 1.861875 0.881183 -0.889981 15 1 0 1.861875 0.881183 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9285028 3.7019623 2.6504123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.3601225497 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 1.78D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess 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') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=275669434. 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) = -196.596591852 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0050 ********************************************************************** 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") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (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 -- -10.16811 -10.16187 -10.16157 -10.15979 -10.15368 Alpha occ. eigenvalues -- -0.81285 -0.72381 -0.69343 -0.63835 -0.50772 Alpha occ. eigenvalues -- -0.46192 -0.43723 -0.43069 -0.40730 -0.39301 Alpha occ. eigenvalues -- -0.37955 -0.37377 -0.35368 -0.32366 -0.24019 Alpha virt. eigenvalues -- 0.00434 0.01662 0.02139 0.02836 0.04499 Alpha virt. eigenvalues -- 0.04591 0.05282 0.06235 0.07218 0.07963 Alpha virt. eigenvalues -- 0.08159 0.09367 0.11150 0.11719 0.11949 Alpha virt. eigenvalues -- 0.13343 0.14700 0.14738 0.15423 0.17855 Alpha virt. eigenvalues -- 0.18781 0.19226 0.19511 0.20211 0.21031 Alpha virt. eigenvalues -- 0.21835 0.22091 0.22940 0.23144 0.25849 Alpha virt. eigenvalues -- 0.26564 0.28280 0.29266 0.32907 0.38612 Alpha virt. eigenvalues -- 0.39618 0.41505 0.42661 0.44817 0.44909 Alpha virt. eigenvalues -- 0.48467 0.48687 0.51460 0.51715 0.55128 Alpha virt. eigenvalues -- 0.55705 0.57014 0.58715 0.59108 0.59650 Alpha virt. eigenvalues -- 0.60684 0.61836 0.62287 0.63059 0.63426 Alpha virt. eigenvalues -- 0.67386 0.69353 0.70380 0.70397 0.73230 Alpha virt. eigenvalues -- 0.73599 0.74001 0.75286 0.80226 0.82411 Alpha virt. eigenvalues -- 0.87938 0.90119 0.93090 0.96723 0.99121 Alpha virt. eigenvalues -- 1.00241 1.03831 1.05068 1.05712 1.13979 Alpha virt. eigenvalues -- 1.14040 1.16692 1.17400 1.21907 1.22596 Alpha virt. eigenvalues -- 1.27354 1.28273 1.30099 1.32472 1.35049 Alpha virt. eigenvalues -- 1.35170 1.43723 1.45297 1.46114 1.49742 Alpha virt. eigenvalues -- 1.50661 1.61821 1.69042 1.69949 1.75272 Alpha virt. eigenvalues -- 1.78495 1.82241 1.83018 1.87318 1.90518 Alpha virt. eigenvalues -- 1.91781 1.94824 2.03020 2.16320 2.18108 Alpha virt. eigenvalues -- 2.20309 2.20540 2.23448 2.24632 2.31507 Alpha virt. eigenvalues -- 2.32193 2.34885 2.35132 2.35381 2.38156 Alpha virt. eigenvalues -- 2.38196 2.39783 2.43801 2.51782 2.57050 Alpha virt. eigenvalues -- 2.60629 2.64017 2.66799 2.69057 2.71777 Alpha virt. eigenvalues -- 2.74140 2.79490 2.83391 2.84137 2.91263 Alpha virt. eigenvalues -- 2.96194 2.96302 3.02684 3.08916 3.10309 Alpha virt. eigenvalues -- 3.15432 3.17918 3.22112 3.24189 3.29841 Alpha virt. eigenvalues -- 3.31658 3.32343 3.36548 3.41050 3.42672 Alpha virt. eigenvalues -- 3.47509 3.49221 3.49826 3.53042 3.55736 Alpha virt. eigenvalues -- 3.58312 3.61029 3.65961 3.67771 3.69777 Alpha virt. eigenvalues -- 3.81037 3.81989 3.89065 3.94784 4.06578 Alpha virt. eigenvalues -- 4.10846 4.19831 4.23357 4.26354 4.27697 Alpha virt. eigenvalues -- 4.30511 4.31544 4.47388 4.54924 4.93535 Alpha virt. eigenvalues -- 23.65487 23.97781 23.98835 24.08570 24.37496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.423243 0.333971 -0.167797 0.002281 -0.003758 -0.003758 2 C 0.333971 4.722838 0.124390 -0.069081 -0.026553 -0.026553 3 C -0.167797 0.124390 5.323215 0.438186 0.389690 0.389690 4 H 0.002281 -0.069081 0.438186 0.573578 -0.027996 -0.027996 5 H -0.003758 -0.026553 0.389690 -0.027996 0.591071 -0.038744 6 H -0.003758 -0.026553 0.389690 -0.027996 -0.038744 0.591071 7 C -0.117210 0.568962 0.069429 -0.008086 -0.002338 -0.002338 8 C -0.060071 0.072346 -0.062193 0.004863 0.000727 0.000727 9 H 0.004155 0.019254 0.001585 -0.000074 0.000010 0.000010 10 H -0.012384 -0.014863 0.001476 0.000018 -0.000104 0.000245 11 H -0.012384 -0.014863 0.001476 0.000018 0.000245 -0.000104 12 H 0.005682 -0.027780 -0.015918 0.006663 0.000407 0.000407 13 H 0.444382 -0.044386 0.006167 -0.000311 -0.000077 -0.000077 14 H 0.386162 -0.038797 -0.003844 -0.000051 -0.001065 0.003903 15 H 0.386162 -0.038797 -0.003844 -0.000051 0.003903 -0.001065 7 8 9 10 11 12 1 C -0.117210 -0.060071 0.004155 -0.012384 -0.012384 0.005682 2 C 0.568962 0.072346 0.019254 -0.014863 -0.014863 -0.027780 3 C 0.069429 -0.062193 0.001585 0.001476 0.001476 -0.015918 4 H -0.008086 0.004863 -0.000074 0.000018 0.000018 0.006663 5 H -0.002338 0.000727 0.000010 -0.000104 0.000245 0.000407 6 H -0.002338 0.000727 0.000010 0.000245 -0.000104 0.000407 7 C 5.123192 0.093426 -0.035704 -0.056196 -0.056196 0.382444 8 C 0.093426 5.238175 0.384092 0.441164 0.441164 -0.025958 9 H -0.035704 0.384092 0.572313 -0.025989 -0.025989 -0.006608 10 H -0.056196 0.441164 -0.025989 0.576207 -0.041297 0.003849 11 H -0.056196 0.441164 -0.025989 -0.041297 0.576207 0.003849 12 H 0.382444 -0.025958 -0.006608 0.003849 0.003849 0.607305 13 H -0.029908 -0.005527 0.001098 -0.002216 -0.002216 0.000080 14 H 0.012283 0.002488 -0.000083 0.001870 -0.000513 -0.000323 15 H 0.012283 0.002488 -0.000083 -0.000513 0.001870 -0.000323 13 14 15 1 C 0.444382 0.386162 0.386162 2 C -0.044386 -0.038797 -0.038797 3 C 0.006167 -0.003844 -0.003844 4 H -0.000311 -0.000051 -0.000051 5 H -0.000077 -0.001065 0.003903 6 H -0.000077 0.003903 -0.001065 7 C -0.029908 0.012283 0.012283 8 C -0.005527 0.002488 0.002488 9 H 0.001098 -0.000083 -0.000083 10 H -0.002216 0.001870 -0.000513 11 H -0.002216 -0.000513 0.001870 12 H 0.000080 -0.000323 -0.000323 13 H 0.575308 -0.028384 -0.028384 14 H -0.028384 0.582398 -0.033579 15 H -0.028384 -0.033579 0.582398 Mulliken charges: 1 1 C -0.608677 2 C 0.459910 3 C -0.491707 4 H 0.108038 5 H 0.114582 6 H 0.114582 7 C 0.045958 8 C -0.527910 9 H 0.112013 10 H 0.128732 11 H 0.128732 12 H 0.066225 13 H 0.114453 14 H 0.117535 15 H 0.117535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.259154 2 C 0.459910 3 C -0.154506 7 C 0.112183 8 C -0.158433 Electronic spatial extent (au): = 524.7318 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2284 Y= 0.0967 Z= 0.0000 Tot= 0.2480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0821 YY= -33.5012 ZZ= -34.5418 XY= 0.2127 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6263 YY= 0.2071 ZZ= -0.8334 XY= 0.2127 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6486 YYY= -0.1845 ZZZ= -0.0000 XYY= 0.0177 XXY= -1.0118 XXZ= -0.0000 XZZ= 2.5397 YZZ= 1.3846 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.5513 YYYY= -466.5276 ZZZZ= -60.8936 XXXY= 9.5608 XXXZ= 0.0000 YYYX= 15.6174 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -113.6219 XXZZ= -49.5445 YYZZ= -82.8405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.2614 N-N= 1.753601225497D+02 E-N=-8.055811173586D+02 KE= 1.956212058887D+02 Symmetry A' KE= 1.875082016651D+02 Symmetry A" KE= 8.113004223565D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003874649 0.000000000 0.023223801 2 6 0.032228160 0.000000000 -0.010060430 3 6 -0.019056645 0.000000000 -0.016184684 4 1 0.002032946 -0.000000000 0.000087246 5 1 0.004735911 -0.000123817 0.000698806 6 1 0.004735911 0.000123817 0.000698806 7 6 -0.033054200 -0.000000000 -0.001987219 8 6 0.009592485 0.000000000 0.022756786 9 1 -0.003076395 -0.000000000 -0.002921038 10 1 -0.005048278 -0.000241202 -0.000544533 11 1 -0.005048278 0.000241202 -0.000544533 12 1 -0.003245704 0.000000000 -0.003256844 13 1 0.007115565 0.000000000 -0.004164567 14 1 0.002106936 0.000134303 -0.003900799 15 1 0.002106936 -0.000134303 -0.003900799 ------------------------------------------------------------------- Cartesian Forces: Max 0.033054200 RMS 0.009745524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041289595 RMS 0.009769481 Search for a local minimum. Step number 1 out of a maximum of 70 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 0.01001 0.01459 Eigenvalues --- 0.03293 0.07243 0.07243 0.07243 0.07243 Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.25000 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=-1.90138298D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16897283 RMS(Int)= 0.00688840 Iteration 2 RMS(Cart)= 0.00917582 RMS(Int)= 0.00023267 Iteration 3 RMS(Cart)= 0.00003845 RMS(Int)= 0.00023168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023168 ClnCor: largest displacement from symmetrization is 1.75D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01126 0.00000 -0.03701 -0.03701 2.87317 R2 2.05980 -0.00532 0.00000 -0.01449 -0.01449 2.04531 R3 2.05980 0.00240 0.00000 0.00655 0.00655 2.06635 R4 2.05980 0.00240 0.00000 0.00655 0.00655 2.06635 R5 2.91018 -0.01389 0.00000 -0.04566 -0.04566 2.86452 R6 2.47365 0.04129 0.00000 0.06194 0.06194 2.53560 R7 2.05980 -0.00029 0.00000 -0.00078 -0.00078 2.05902 R8 2.05980 0.00242 0.00000 0.00658 0.00658 2.06638 R9 2.05980 0.00242 0.00000 0.00658 0.00658 2.06638 R10 2.91018 -0.00627 0.00000 -0.02062 -0.02062 2.88955 R11 2.05980 -0.00326 0.00000 -0.00887 -0.00887 2.05093 R12 2.05980 0.00044 0.00000 0.00120 0.00120 2.06100 R13 2.05980 0.00038 0.00000 0.00104 0.00104 2.06085 R14 2.05980 0.00038 0.00000 0.00104 0.00104 2.06085 A1 1.91063 0.00871 0.00000 0.05395 0.05331 1.96394 A2 1.91063 0.00227 0.00000 0.01006 0.00973 1.92036 A3 1.91063 0.00227 0.00000 0.01006 0.00973 1.92036 A4 1.91063 -0.00426 0.00000 -0.01852 -0.01912 1.89151 A5 1.91063 -0.00426 0.00000 -0.01852 -0.01912 1.89151 A6 1.91063 -0.00474 0.00000 -0.03703 -0.03703 1.87360 A7 2.09440 -0.02551 0.00000 -0.09482 -0.09482 1.99957 A8 2.09440 0.02702 0.00000 0.10045 0.10045 2.19484 A9 2.09440 -0.00151 0.00000 -0.00563 -0.00563 2.08877 A10 1.91063 0.00160 0.00000 0.01051 0.01034 1.92097 A11 1.91063 0.00422 0.00000 0.02279 0.02261 1.93325 A12 1.91063 0.00422 0.00000 0.02279 0.02261 1.93325 A13 1.91063 -0.00255 0.00000 -0.01268 -0.01284 1.89779 A14 1.91063 -0.00255 0.00000 -0.01268 -0.01284 1.89779 A15 1.91063 -0.00494 0.00000 -0.03072 -0.03090 1.87974 A16 2.09440 0.03485 0.00000 0.14579 0.14579 2.24019 A17 2.09440 -0.01408 0.00000 -0.05423 -0.05423 2.04017 A18 2.09440 -0.02077 0.00000 -0.09157 -0.09157 2.00283 A19 1.91063 0.00346 0.00000 0.01581 0.01562 1.92626 A20 1.91063 0.00538 0.00000 0.03179 0.03128 1.94191 A21 1.91063 0.00538 0.00000 0.03179 0.03128 1.94191 A22 1.91063 -0.00523 0.00000 -0.03274 -0.03291 1.87772 A23 1.91063 -0.00523 0.00000 -0.03274 -0.03291 1.87772 A24 1.91063 -0.00374 0.00000 -0.01392 -0.01470 1.89593 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00151 0.00000 0.01652 0.01675 -1.03044 D4 2.09440 0.00151 0.00000 0.01652 0.01675 2.11115 D5 1.04720 -0.00151 0.00000 -0.01652 -0.01675 1.03044 D6 -2.09440 -0.00151 0.00000 -0.01652 -0.01675 -2.11115 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00044 0.00000 0.00486 0.00486 -1.04234 D9 1.04720 -0.00044 0.00000 -0.00486 -0.00486 1.04234 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09440 0.00044 0.00000 0.00486 0.00486 2.09925 D12 -2.09440 -0.00044 0.00000 -0.00486 -0.00486 -2.09925 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00100 0.00000 -0.01095 -0.01118 -1.05838 D19 1.04720 0.00100 0.00000 0.01095 0.01118 1.05838 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.09440 -0.00100 0.00000 -0.01095 -0.01118 2.08321 D22 -2.09440 0.00100 0.00000 0.01095 0.01118 -2.08321 Item Value Threshold Converged? Maximum Force 0.041290 0.000450 NO RMS Force 0.009769 0.000300 NO Maximum Displacement 0.473835 0.001800 NO RMS Displacement 0.170134 0.001200 NO Predicted change in Energy=-1.021176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167774 -0.000000 -0.036855 2 6 0 -0.009217 -0.000000 1.473226 3 6 0 1.286664 -0.000000 2.259646 4 1 0 1.075241 -0.000000 3.328525 5 1 0 1.885566 -0.882965 2.020081 6 1 0 1.885566 0.882965 2.020081 7 6 0 -1.181964 0.000000 2.125173 8 6 0 -2.593875 0.000000 1.538134 9 1 0 -3.336889 0.000000 2.336516 10 1 0 -2.767764 0.885780 0.926202 11 1 0 -2.767764 -0.885780 0.926202 12 1 0 -1.140733 0.000000 3.209695 13 1 0 -0.776919 0.000000 -0.565056 14 1 0 0.736275 0.880967 -0.347284 15 1 0 0.736275 -0.880967 -0.347284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520418 0.000000 3 C 2.554571 1.515837 0.000000 4 H 3.485581 2.148996 1.089587 0.000000 5 H 2.821599 2.160759 1.093482 1.774339 0.000000 6 H 2.821599 2.160759 1.093482 1.774339 1.765930 7 C 2.548757 1.341780 2.472288 2.557935 3.193809 8 C 3.179197 2.585473 3.947044 4.082635 4.591001 9 H 4.232677 3.437830 4.624192 4.522275 5.306015 10 H 3.213949 2.948461 4.359021 4.617840 5.096912 11 H 3.213949 2.948461 4.359021 4.617840 4.780174 12 H 3.500326 2.072596 2.606693 2.219157 3.369465 13 H 1.082332 2.178063 3.498188 4.311667 3.814628 14 H 1.093464 2.155485 2.806264 3.795072 3.168082 15 H 1.093464 2.155485 2.806264 3.795072 2.631595 6 7 8 9 10 6 H 0.000000 7 C 3.193809 0.000000 8 C 4.591001 1.529087 0.000000 9 H 5.306015 2.165264 1.090635 0.000000 10 H 4.780174 2.176442 1.090552 1.759970 0.000000 11 H 5.096912 2.176442 1.090552 1.759970 1.771560 12 H 3.369465 1.085306 2.214891 2.363376 2.940439 13 H 3.814628 2.720550 2.779341 3.869440 2.640439 14 H 2.631595 3.250968 3.926933 4.956769 3.728281 15 H 3.168082 3.250968 3.926933 4.956769 4.125706 11 12 13 14 15 11 H 0.000000 12 H 2.940439 0.000000 13 H 2.640439 3.792244 0.000000 14 H 4.125706 4.117204 1.764450 0.000000 15 H 3.728281 4.117204 1.764450 1.761934 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518751 0.524424 0.000000 2 6 0 -0.000000 0.453260 0.000000 3 6 0 -0.694057 1.800868 0.000000 4 1 0 -1.775085 1.664563 0.000000 5 1 0 -0.413276 2.381590 0.882965 6 1 0 -0.413276 2.381590 -0.882965 7 6 0 -0.732209 -0.671125 -0.000000 8 6 0 -0.245146 -2.120565 -0.000000 9 1 0 -1.093439 -2.806044 -0.000000 10 1 0 0.353158 -2.336740 -0.885780 11 1 0 0.353158 -2.336740 0.885780 12 1 0 -1.811209 -0.554300 -0.000000 13 1 0 1.979730 -0.454832 -0.000000 14 1 0 1.868102 1.069872 -0.880967 15 1 0 1.868102 1.069872 0.880967 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9053546 3.4753815 2.5280208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 173.4539922799 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 1.84D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672877/Gau-3514.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999933 -0.000000 0.000000 0.011572 Ang= 1.33 deg. Initial guess 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") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 symmetry-blocked form, NReq=275669434. 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) = -196.603486350 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001911250 -0.000000000 0.012315218 2 6 -0.000875360 -0.000000000 0.000913383 3 6 -0.007476228 0.000000000 -0.002755503 4 1 0.002434462 -0.000000000 0.001136101 5 1 0.001573556 -0.000100474 0.000034266 6 1 0.001573556 0.000100474 0.000034266 7 6 -0.003668186 -0.000000000 -0.007431976 8 6 0.012962581 -0.000000000 0.003692200 9 1 0.000342132 -0.000000000 -0.000028762 10 1 -0.001346575 0.000411223 -0.002174470 11 1 -0.001346575 -0.000411223 -0.002174470 12 1 0.000695325 -0.000000000 0.000859648 13 1 -0.004416910 0.000000000 -0.002690348 14 1 0.000729737 0.000197528 -0.000864777 15 1 0.000729737 -0.000197528 -0.000864777 ------------------------------------------------------------------- Cartesian Forces: Max 0.012962581 RMS 0.003422459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010201821 RMS 0.003092584 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.89D-03 DEPred=-1.02D-02 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1456D-01 Trust test= 6.75D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01094 0.01486 Eigenvalues --- 0.03293 0.06770 0.06868 0.06992 0.07025 Eigenvalues --- 0.07043 0.07145 0.15094 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16132 0.22573 0.24226 0.26435 Eigenvalues --- 0.28331 0.28519 0.31805 0.34745 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.36106 0.69005 RFO step: Lambda=-1.15902132D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.16664. Iteration 1 RMS(Cart)= 0.04108530 RMS(Int)= 0.00037763 Iteration 2 RMS(Cart)= 0.00058288 RMS(Int)= 0.00003783 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003783 ClnCor: largest displacement from symmetrization is 6.48D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87317 -0.00841 0.00617 -0.03147 -0.02531 2.84786 R2 2.04531 0.00517 0.00241 0.00947 0.01189 2.05720 R3 2.06635 0.00078 -0.00109 0.00316 0.00207 2.06842 R4 2.06635 0.00078 -0.00109 0.00316 0.00207 2.06842 R5 2.86452 -0.00242 0.00761 -0.01571 -0.00810 2.85642 R6 2.53560 -0.01020 -0.01032 0.00007 -0.01025 2.52535 R7 2.05902 0.00064 0.00013 0.00138 0.00151 2.06053 R8 2.06638 0.00094 -0.00110 0.00353 0.00243 2.06881 R9 2.06638 0.00094 -0.00110 0.00353 0.00243 2.06881 R10 2.88955 -0.00954 0.00344 -0.03165 -0.02822 2.86134 R11 2.05093 0.00089 0.00148 0.00036 0.00184 2.05277 R12 2.06100 -0.00025 -0.00020 -0.00037 -0.00057 2.06043 R13 2.06085 0.00177 -0.00017 0.00442 0.00425 2.06509 R14 2.06085 0.00177 -0.00017 0.00442 0.00425 2.06509 A1 1.96394 0.00003 -0.00888 0.00815 -0.00063 1.96331 A2 1.92036 0.00079 -0.00162 0.00577 0.00420 1.92456 A3 1.92036 0.00079 -0.00162 0.00577 0.00420 1.92456 A4 1.89151 -0.00034 0.00319 -0.00522 -0.00193 1.88958 A5 1.89151 -0.00034 0.00319 -0.00522 -0.00193 1.88958 A6 1.87360 -0.00102 0.00617 -0.01044 -0.00428 1.86932 A7 1.99957 0.00234 0.01580 -0.00968 0.00612 2.00569 A8 2.19484 -0.00953 -0.01674 -0.01316 -0.02990 2.16494 A9 2.08877 0.00720 0.00094 0.02284 0.02378 2.11255 A10 1.92097 0.00362 -0.00172 0.02275 0.02098 1.94195 A11 1.93325 0.00058 -0.00377 0.00528 0.00150 1.93475 A12 1.93325 0.00058 -0.00377 0.00528 0.00150 1.93475 A13 1.89779 -0.00168 0.00214 -0.00840 -0.00630 1.89149 A14 1.89779 -0.00168 0.00214 -0.00840 -0.00630 1.89149 A15 1.87974 -0.00161 0.00515 -0.01788 -0.01271 1.86702 A16 2.24019 -0.00717 -0.02429 -0.00113 -0.02542 2.21476 A17 2.04017 0.00290 0.00904 -0.00001 0.00903 2.04920 A18 2.00283 0.00426 0.01526 0.00114 0.01640 2.01923 A19 1.92626 -0.00078 -0.00260 0.00012 -0.00246 1.92380 A20 1.94191 0.00177 -0.00521 0.01312 0.00799 1.94990 A21 1.94191 0.00177 -0.00521 0.01312 0.00799 1.94990 A22 1.87772 -0.00029 0.00548 -0.00503 0.00048 1.87820 A23 1.87772 -0.00029 0.00548 -0.00503 0.00048 1.87820 A24 1.89593 -0.00232 0.00245 -0.01773 -0.01515 1.88078 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03044 0.00014 -0.00279 0.00289 0.00006 -1.03038 D4 2.11115 0.00014 -0.00279 0.00289 0.00006 2.11121 D5 1.03044 -0.00014 0.00279 -0.00289 -0.00006 1.03038 D6 -2.11115 -0.00014 0.00279 -0.00289 -0.00006 -2.11121 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04234 0.00064 -0.00081 0.00776 0.00697 -1.03537 D9 1.04234 -0.00064 0.00081 -0.00776 -0.00697 1.03537 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.09925 0.00064 -0.00081 0.00776 0.00697 2.10623 D12 -2.09925 -0.00064 0.00081 -0.00776 -0.00697 -2.10623 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05838 0.00026 0.00186 0.00224 0.00414 -1.05424 D19 1.05838 -0.00026 -0.00186 -0.00224 -0.00414 1.05424 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.08321 0.00026 0.00186 0.00224 0.00414 2.08735 D22 -2.08321 -0.00026 -0.00186 -0.00224 -0.00414 -2.08735 Item Value Threshold Converged? Maximum Force 0.010202 0.000450 NO RMS Force 0.003093 0.000300 NO Maximum Displacement 0.103648 0.001800 NO RMS Displacement 0.041095 0.001200 NO Predicted change in Energy=-7.847967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130553 -0.000000 -0.002963 2 6 0 -0.010855 -0.000000 1.497413 3 6 0 1.294185 -0.000000 2.260076 4 1 0 1.122923 -0.000000 3.336927 5 1 0 1.894014 -0.879881 2.006041 6 1 0 1.894014 0.879881 2.006041 7 6 0 -1.183507 0.000000 2.138301 8 6 0 -2.561926 0.000000 1.511702 9 1 0 -3.328468 0.000000 2.287100 10 1 0 -2.722607 0.882751 0.887886 11 1 0 -2.722607 -0.882751 0.887886 12 1 0 -1.159855 0.000000 3.224325 13 1 0 -0.831767 0.000000 -0.511921 14 1 0 0.692070 0.880459 -0.330908 15 1 0 0.692070 -0.880459 -0.330908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507025 0.000000 3 C 2.544678 1.511551 0.000000 4 H 3.484202 2.160848 1.090385 0.000000 5 H 2.814264 2.159032 1.094769 1.772013 0.000000 6 H 2.814264 2.159032 1.094769 1.772013 1.759762 7 C 2.512322 1.336356 2.480682 2.599293 3.203563 8 C 3.089280 2.551110 3.928060 4.112123 4.568802 9 H 4.148398 3.410302 4.622732 4.573513 5.303536 10 H 3.116629 2.916225 4.335524 4.643830 5.066589 11 H 3.116629 2.916225 4.335524 4.643830 4.750101 12 H 3.475707 2.074229 2.636681 2.285554 3.403604 13 H 1.088622 2.170558 3.493371 4.316764 3.813687 14 H 1.094558 2.147573 2.801954 3.796558 3.163035 15 H 1.094558 2.147573 2.801954 3.796558 2.627926 6 7 8 9 10 6 H 0.000000 7 C 3.203563 0.000000 8 C 4.568802 1.514155 0.000000 9 H 5.303536 2.150116 1.090334 0.000000 10 H 4.750101 2.170626 1.092801 1.761850 0.000000 11 H 5.066589 2.170626 1.092801 1.761850 1.765502 12 H 3.403604 1.086281 2.213341 2.362472 2.946250 13 H 3.813687 2.673462 2.662424 3.750738 2.512764 14 H 2.627926 3.223350 3.841732 4.877898 3.625669 15 H 3.163035 3.223350 3.841732 4.877898 4.031672 11 12 13 14 15 11 H 0.000000 12 H 2.946250 0.000000 13 H 2.512764 3.750624 0.000000 14 H 4.031672 4.104207 1.769196 0.000000 15 H 3.625669 4.104207 1.769196 1.760918 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506809 0.427935 0.000000 2 6 0 0.000000 0.453417 0.000000 3 6 0 -0.613573 1.834834 0.000000 4 1 0 -1.702761 1.783781 0.000000 5 1 0 -0.294724 2.402870 0.879881 6 1 0 -0.294724 2.402870 -0.879881 7 6 0 -0.766710 -0.641117 -0.000000 8 6 0 -0.296485 -2.080406 -0.000000 9 1 0 -1.151941 -2.756441 -0.000000 10 1 0 0.305721 -2.309128 -0.882751 11 1 0 0.305721 -2.309128 0.882751 12 1 0 -1.843447 -0.497439 -0.000000 13 1 0 1.906159 -0.584793 -0.000000 14 1 0 1.894874 0.949716 -0.880459 15 1 0 1.894874 0.949716 0.880459 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0673561 3.5306025 2.5732144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4264914436 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 1.79D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672877/Gau-3514.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999796 0.000000 0.000000 0.020181 Ang= 2.31 deg. Initial guess 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') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 symmetry-blocked form, NReq=275669434. 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) = -196.604517938 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001803105 -0.000000000 0.003285916 2 6 0.001267767 -0.000000000 0.002251760 3 6 -0.003793252 -0.000000000 -0.001471956 4 1 0.000696537 -0.000000000 0.000423013 5 1 0.000662974 -0.000066648 0.000038380 6 1 0.000662974 0.000066648 0.000038380 7 6 -0.000756137 0.000000000 -0.002049011 8 6 0.004639324 0.000000000 0.001803177 9 1 -0.000678816 0.000000000 -0.000462937 10 1 -0.000922505 0.000092404 -0.000692888 11 1 -0.000922505 -0.000092404 -0.000692888 12 1 0.000285663 -0.000000000 0.000328626 13 1 -0.000257422 -0.000000000 -0.000884764 14 1 0.000459251 -0.000102505 -0.000957405 15 1 0.000459251 0.000102505 -0.000957405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639324 RMS 0.001291430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364578 RMS 0.000810710 Search for a local minimum. Step number 3 out of a maximum of 70 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= -1.03D-03 DEPred=-7.85D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 8.4853D-01 2.2608D-01 Trust test= 1.31D+00 RLast= 7.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01088 0.01481 Eigenvalues --- 0.03293 0.06752 0.06753 0.06868 0.06982 Eigenvalues --- 0.06985 0.07103 0.13715 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16333 0.22034 0.24538 0.24895 Eigenvalues --- 0.27048 0.28513 0.30663 0.34568 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35447 0.65699 RFO step: Lambda=-9.74589521D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.28549. Iteration 1 RMS(Cart)= 0.01164542 RMS(Int)= 0.00006549 Iteration 2 RMS(Cart)= 0.00008967 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 ClnCor: largest displacement from symmetrization is 4.86D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84786 -0.00059 -0.00723 0.00436 -0.00286 2.84500 R2 2.05720 0.00064 0.00339 -0.00134 0.00206 2.05925 R3 2.06842 0.00044 0.00059 0.00114 0.00173 2.07014 R4 2.06842 0.00044 0.00059 0.00114 0.00173 2.07014 R5 2.85642 -0.00202 -0.00231 -0.00741 -0.00972 2.84670 R6 2.52535 -0.00229 -0.00293 -0.00031 -0.00324 2.52211 R7 2.06053 0.00031 0.00043 0.00070 0.00113 2.06166 R8 2.06881 0.00041 0.00069 0.00091 0.00161 2.07042 R9 2.06881 0.00041 0.00069 0.00091 0.00161 2.07042 R10 2.86134 -0.00191 -0.00806 -0.00058 -0.00863 2.85271 R11 2.05277 0.00033 0.00053 0.00057 0.00110 2.05387 R12 2.06043 0.00015 -0.00016 0.00074 0.00058 2.06101 R13 2.06509 0.00061 0.00121 0.00103 0.00224 2.06734 R14 2.06509 0.00061 0.00121 0.00103 0.00224 2.06734 A1 1.96331 0.00062 -0.00018 0.00600 0.00579 1.96911 A2 1.92456 0.00090 0.00120 0.00568 0.00686 1.93142 A3 1.92456 0.00090 0.00120 0.00568 0.00686 1.93142 A4 1.88958 -0.00070 -0.00055 -0.00445 -0.00502 1.88456 A5 1.88958 -0.00070 -0.00055 -0.00445 -0.00502 1.88456 A6 1.86932 -0.00116 -0.00122 -0.00957 -0.01081 1.85851 A7 2.00569 0.00084 0.00175 0.00156 0.00331 2.00900 A8 2.16494 -0.00236 -0.00854 -0.00230 -0.01083 2.15411 A9 2.11255 0.00152 0.00679 0.00074 0.00753 2.12008 A10 1.94195 0.00096 0.00599 0.00232 0.00827 1.95021 A11 1.93475 0.00035 0.00043 0.00197 0.00238 1.93713 A12 1.93475 0.00035 0.00043 0.00197 0.00238 1.93713 A13 1.89149 -0.00056 -0.00180 -0.00170 -0.00354 1.88795 A14 1.89149 -0.00056 -0.00180 -0.00170 -0.00354 1.88795 A15 1.86702 -0.00065 -0.00363 -0.00322 -0.00686 1.86017 A16 2.21476 -0.00150 -0.00726 -0.00001 -0.00726 2.20750 A17 2.04920 0.00046 0.00258 -0.00117 0.00140 2.05060 A18 2.01923 0.00104 0.00468 0.00118 0.00586 2.02509 A19 1.92380 0.00076 -0.00070 0.00758 0.00685 1.93065 A20 1.94990 0.00095 0.00228 0.00501 0.00726 1.95716 A21 1.94990 0.00095 0.00228 0.00501 0.00726 1.95716 A22 1.87820 -0.00085 0.00014 -0.00653 -0.00642 1.87178 A23 1.87820 -0.00085 0.00014 -0.00653 -0.00642 1.87178 A24 1.88078 -0.00113 -0.00433 -0.00564 -0.00998 1.87079 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03038 0.00016 0.00002 0.00239 0.00241 -1.02797 D4 2.11121 0.00016 0.00002 0.00239 0.00241 2.11362 D5 1.03038 -0.00016 -0.00002 -0.00239 -0.00241 1.02797 D6 -2.11121 -0.00016 -0.00002 -0.00239 -0.00241 -2.11362 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.03537 0.00018 0.00199 0.00075 0.00275 -1.03261 D9 1.03537 -0.00018 -0.00199 -0.00075 -0.00275 1.03261 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10623 0.00018 0.00199 0.00075 0.00275 2.10898 D12 -2.10623 -0.00018 -0.00199 -0.00075 -0.00275 -2.10898 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05424 0.00006 0.00118 0.00011 0.00130 -1.05294 D19 1.05424 -0.00006 -0.00118 -0.00011 -0.00130 1.05294 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.08735 0.00006 0.00118 0.00011 0.00130 2.08865 D22 -2.08735 -0.00006 -0.00118 -0.00011 -0.00130 -2.08865 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.034014 0.001800 NO RMS Displacement 0.011692 0.001200 NO Predicted change in Energy=-1.081321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119150 -0.000000 0.007605 2 6 0 -0.009754 -0.000000 1.507587 3 6 0 1.294584 -0.000000 2.261224 4 1 0 1.137471 -0.000000 3.340833 5 1 0 1.896697 -0.878324 2.003566 6 1 0 1.896697 0.878324 2.003566 7 6 0 -1.182555 0.000000 2.144620 8 6 0 -2.550594 0.000000 1.506401 9 1 0 -3.330200 0.000000 2.269101 10 1 0 -2.712106 0.880480 0.877529 11 1 0 -2.712106 -0.880480 0.877529 12 1 0 -1.163229 0.000000 3.231310 13 1 0 -0.845379 0.000000 -0.499498 14 1 0 0.679780 0.877666 -0.332187 15 1 0 0.679780 -0.877666 -0.332187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505511 0.000000 3 C 2.541740 1.506408 0.000000 4 H 3.485310 2.162618 1.090981 0.000000 5 H 2.813358 2.156850 1.095619 1.770921 0.000000 6 H 2.813358 2.156850 1.095619 1.770921 1.756649 7 C 2.502252 1.334643 2.479881 2.610258 3.205174 8 C 3.061686 2.540840 3.918564 4.119098 4.560375 9 H 4.124606 3.406650 4.624790 4.594420 5.306827 10 H 3.089988 2.911173 4.329367 4.654284 5.059883 11 H 3.089988 2.911173 4.329367 4.654284 4.744368 12 H 3.469404 2.074060 2.642330 2.303305 3.412031 13 H 1.089711 2.174088 3.492996 4.322018 3.815201 14 H 1.095474 2.151865 2.806076 3.804058 3.165458 15 H 1.095474 2.151865 2.806076 3.804058 2.633747 6 7 8 9 10 6 H 0.000000 7 C 3.205174 0.000000 8 C 4.560375 1.509587 0.000000 9 H 5.306827 2.151250 1.090640 0.000000 10 H 4.744368 2.172623 1.093988 1.758907 0.000000 11 H 5.059883 2.172623 1.093988 1.758907 1.760959 12 H 3.412031 1.086862 2.213615 2.370994 2.952042 13 H 3.815201 2.665529 2.632753 3.720144 2.481153 14 H 2.633747 3.220739 3.819164 4.859725 3.601154 15 H 3.165458 3.220739 3.819164 4.859725 4.007416 11 12 13 14 15 11 H 0.000000 12 H 2.952042 0.000000 13 H 2.481153 3.744323 0.000000 14 H 4.007416 4.106761 1.767597 0.000000 15 H 3.601154 4.106761 1.767597 1.755332 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504250 0.393485 -0.000000 2 6 0 0.000000 0.455082 0.000000 3 6 0 -0.582845 1.844166 0.000000 4 1 0 -1.673653 1.824681 0.000000 5 1 0 -0.251196 2.408910 0.878324 6 1 0 -0.251196 2.408910 -0.878324 7 6 0 -0.780070 -0.627860 0.000000 8 6 0 -0.319765 -2.065557 0.000000 9 1 0 -1.174830 -2.742580 0.000000 10 1 0 0.283669 -2.305211 -0.880480 11 1 0 0.283669 -2.305211 0.880480 12 1 0 -1.855615 -0.471426 0.000000 13 1 0 1.885459 -0.627372 -0.000000 14 1 0 1.912135 0.906705 -0.877666 15 1 0 1.912135 0.906705 0.877666 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1050013 3.5499977 2.5867281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.7020330246 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 1.77D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672877/Gau-3514.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 0.007863 Ang= 0.90 deg. Initial guess 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') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 symmetry-blocked form, NReq=275669434. 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) = -196.604627557 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000442727 -0.000000000 0.000102385 2 6 0.000610177 -0.000000000 0.000087397 3 6 -0.000437841 -0.000000000 -0.000195091 4 1 0.000055281 0.000000000 0.000024088 5 1 0.000139670 0.000012022 0.000031299 6 1 0.000139670 -0.000012022 0.000031299 7 6 -0.000527310 0.000000000 -0.000137245 8 6 0.000498513 -0.000000000 0.000314168 9 1 -0.000211264 -0.000000000 -0.000006306 10 1 -0.000121914 0.000037458 -0.000036635 11 1 -0.000121914 -0.000037458 -0.000036635 12 1 -0.000012775 -0.000000000 -0.000025584 13 1 0.000221293 0.000000000 0.000038886 14 1 0.000105571 0.000034597 -0.000096013 15 1 0.000105571 -0.000034597 -0.000096013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610177 RMS 0.000193191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469624 RMS 0.000110718 Search for a local minimum. Step number 4 out of a maximum of 70 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= -1.10D-04 DEPred=-1.08D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 8.4853D-01 1.0947D-01 Trust test= 1.01D+00 RLast= 3.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01084 0.01478 Eigenvalues --- 0.03293 0.06669 0.06697 0.06789 0.06899 Eigenvalues --- 0.06968 0.07018 0.12623 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16063 0.16333 0.22747 0.24927 0.25342 Eigenvalues --- 0.26906 0.28506 0.30926 0.34480 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34826 0.35864 0.66243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.24774143D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08021 -0.08021 Iteration 1 RMS(Cart)= 0.00109885 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 1.23D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84500 0.00005 -0.00023 0.00014 -0.00009 2.84491 R2 2.05925 -0.00021 0.00016 -0.00070 -0.00054 2.05872 R3 2.07014 0.00011 0.00014 0.00025 0.00039 2.07054 R4 2.07014 0.00011 0.00014 0.00025 0.00039 2.07054 R5 2.84670 -0.00014 -0.00078 -0.00003 -0.00081 2.84588 R6 2.52211 0.00047 -0.00026 0.00098 0.00072 2.52283 R7 2.06166 0.00002 0.00009 -0.00001 0.00008 2.06174 R8 2.07042 0.00006 0.00013 0.00011 0.00023 2.07065 R9 2.07042 0.00006 0.00013 0.00011 0.00023 2.07065 R10 2.85271 -0.00014 -0.00069 -0.00019 -0.00089 2.85182 R11 2.05387 -0.00003 0.00009 -0.00014 -0.00006 2.05382 R12 2.06101 0.00015 0.00005 0.00040 0.00045 2.06146 R13 2.06734 0.00007 0.00018 0.00010 0.00028 2.06762 R14 2.06734 0.00007 0.00018 0.00010 0.00028 2.06762 A1 1.96911 0.00009 0.00046 0.00040 0.00086 1.96997 A2 1.93142 0.00006 0.00055 -0.00010 0.00045 1.93187 A3 1.93142 0.00006 0.00055 -0.00010 0.00045 1.93187 A4 1.88456 -0.00005 -0.00040 0.00012 -0.00029 1.88427 A5 1.88456 -0.00005 -0.00040 0.00012 -0.00029 1.88427 A6 1.85851 -0.00012 -0.00087 -0.00047 -0.00134 1.85717 A7 2.00900 -0.00002 0.00027 -0.00033 -0.00007 2.00893 A8 2.15411 0.00002 -0.00087 0.00063 -0.00024 2.15387 A9 2.12008 0.00000 0.00060 -0.00030 0.00030 2.12038 A10 1.95021 0.00003 0.00066 -0.00011 0.00056 1.95077 A11 1.93713 0.00013 0.00019 0.00071 0.00090 1.93803 A12 1.93713 0.00013 0.00019 0.00071 0.00090 1.93803 A13 1.88795 -0.00008 -0.00028 -0.00031 -0.00060 1.88735 A14 1.88795 -0.00008 -0.00028 -0.00031 -0.00060 1.88735 A15 1.86017 -0.00015 -0.00055 -0.00077 -0.00132 1.85884 A16 2.20750 0.00032 -0.00058 0.00191 0.00132 2.20882 A17 2.05060 -0.00015 0.00011 -0.00075 -0.00064 2.04996 A18 2.02509 -0.00017 0.00047 -0.00116 -0.00069 2.02440 A19 1.93065 0.00016 0.00055 0.00057 0.00112 1.93176 A20 1.95716 0.00010 0.00058 0.00027 0.00085 1.95801 A21 1.95716 0.00010 0.00058 0.00027 0.00085 1.95801 A22 1.87178 -0.00014 -0.00051 -0.00060 -0.00111 1.87067 A23 1.87178 -0.00014 -0.00051 -0.00060 -0.00111 1.87067 A24 1.87079 -0.00009 -0.00080 -0.00001 -0.00081 1.86998 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02797 0.00004 0.00019 0.00036 0.00055 -1.02742 D4 2.11362 0.00004 0.00019 0.00036 0.00055 2.11417 D5 1.02797 -0.00004 -0.00019 -0.00036 -0.00055 1.02742 D6 -2.11362 -0.00004 -0.00019 -0.00036 -0.00055 -2.11417 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -1.03261 0.00001 0.00022 0.00002 0.00024 -1.03237 D9 1.03261 -0.00001 -0.00022 -0.00002 -0.00024 1.03237 D10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D11 2.10898 0.00001 0.00022 0.00002 0.00024 2.10922 D12 -2.10898 -0.00001 -0.00022 -0.00002 -0.00024 -2.10922 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 -1.05294 -0.00001 0.00010 -0.00019 -0.00008 -1.05303 D19 1.05294 0.00001 -0.00010 0.00019 0.00008 1.05303 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 2.08865 -0.00001 0.00010 -0.00019 -0.00008 2.08856 D22 -2.08865 0.00001 -0.00010 0.00019 0.00008 -2.08856 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.003696 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-1.623923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119739 -0.000000 0.007498 2 6 0 -0.009510 -0.000000 1.507400 3 6 0 1.294331 -0.000000 2.261035 4 1 0 1.137634 -0.000000 3.340748 5 1 0 1.897371 -0.877990 2.003881 6 1 0 1.897371 0.877990 2.003881 7 6 0 -1.182944 0.000000 2.144064 8 6 0 -2.551103 0.000000 1.507213 9 1 0 -3.331077 0.000000 2.269874 10 1 0 -2.714062 0.880336 0.878254 11 1 0 -2.714062 -0.880336 0.878254 12 1 0 -1.163437 0.000000 3.230722 13 1 0 -0.843984 0.000000 -0.500526 14 1 0 0.680986 0.877392 -0.332649 15 1 0 0.680986 -0.877392 -0.332649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505461 0.000000 3 C 2.541278 1.505977 0.000000 4 H 3.485207 2.162661 1.091024 0.000000 5 H 2.813607 2.157210 1.095743 1.770672 0.000000 6 H 2.813607 2.157210 1.095743 1.770672 1.755980 7 C 2.502378 1.335023 2.480035 2.610965 3.206066 8 C 3.063094 2.541593 3.918623 4.119300 4.561410 9 H 4.126315 3.407957 4.625416 4.595231 5.308322 10 H 3.092513 2.912974 4.330622 4.655581 5.062022 11 H 3.092513 2.912974 4.330622 4.655581 4.746826 12 H 3.469252 2.073977 2.642142 2.303700 3.412411 13 H 1.089427 2.174423 3.492651 4.322291 3.815488 14 H 1.095680 2.152297 2.805924 3.804234 3.165491 15 H 1.095680 2.152297 2.805924 3.804234 2.634192 6 7 8 9 10 6 H 0.000000 7 C 3.206066 0.000000 8 C 4.561410 1.509118 0.000000 9 H 5.308322 2.151814 1.090876 0.000000 10 H 4.746826 2.172922 1.094138 1.758495 0.000000 11 H 5.062022 2.172922 1.094138 1.758495 1.760673 12 H 3.412411 1.086833 2.212713 2.371053 2.951870 13 H 3.815488 2.666224 2.635388 3.723003 2.484596 14 H 2.634192 3.221515 3.821166 4.862056 3.604531 15 H 3.165491 3.221515 3.821166 4.862056 4.010268 11 12 13 14 15 11 H 0.000000 12 H 2.951870 0.000000 13 H 2.484596 3.744898 0.000000 14 H 4.010268 4.107228 1.767352 0.000000 15 H 3.604531 4.107228 1.767352 1.754784 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504240 0.394738 0.000000 2 6 0 -0.000000 0.455343 0.000000 3 6 0 -0.583496 1.843687 0.000000 4 1 0 -1.674345 1.824164 0.000000 5 1 0 -0.252469 2.409555 0.877990 6 1 0 -0.252469 2.409555 -0.877990 7 6 0 -0.779324 -0.628605 -0.000000 8 6 0 -0.319781 -2.066053 -0.000000 9 1 0 -1.174566 -2.743808 -0.000000 10 1 0 0.283659 -2.306896 -0.880336 11 1 0 0.283659 -2.306896 0.880336 12 1 0 -1.854881 -0.472451 -0.000000 13 1 0 1.886898 -0.625274 -0.000000 14 1 0 1.912338 0.908697 -0.877392 15 1 0 1.912338 0.908697 0.877392 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1055591 3.5484304 2.5858822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.6879305373 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 1.77D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672877/Gau-3514.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000204 Ang= -0.02 deg. Initial guess 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') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=275669434. 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) = -196.604629277 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000069770 0.000000000 -0.000057674 2 6 0.000090098 -0.000000000 0.000003341 3 6 -0.000065386 0.000000000 0.000009953 4 1 -0.000000547 0.000000000 0.000003854 5 1 0.000011394 -0.000001594 0.000000711 6 1 0.000011394 0.000001594 0.000000711 7 6 -0.000061763 0.000000000 -0.000033407 8 6 0.000067049 -0.000000000 0.000023822 9 1 -0.000008092 -0.000000000 0.000006611 10 1 -0.000015238 0.000007119 -0.000002666 11 1 -0.000015238 -0.000007119 -0.000002666 12 1 0.000012941 0.000000000 0.000012272 13 1 0.000013787 -0.000000000 0.000024239 14 1 0.000014685 0.000003261 0.000005450 15 1 0.000014685 -0.000003261 0.000005450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090098 RMS 0.000027190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065165 RMS 0.000016861 Search for a local minimum. Step number 5 out of a maximum of 70 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= -1.72D-06 DEPred=-1.62D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-03 DXNew= 8.4853D-01 1.3632D-02 Trust test= 1.06D+00 RLast= 4.54D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01084 0.01478 Eigenvalues --- 0.03293 0.06659 0.06678 0.06779 0.06887 Eigenvalues --- 0.06887 0.06984 0.12402 0.15913 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16184 0.16423 0.21819 0.25008 0.26024 Eigenvalues --- 0.26600 0.28504 0.30798 0.34412 0.34805 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34883 0.35479 0.66142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-8.46332766D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11158 -0.11567 0.00409 Iteration 1 RMS(Cart)= 0.00026197 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.77D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84491 0.00002 0.00000 0.00005 0.00005 2.84496 R2 2.05872 -0.00002 -0.00007 -0.00001 -0.00008 2.05864 R3 2.07054 0.00001 0.00004 0.00000 0.00004 2.07057 R4 2.07054 0.00001 0.00004 0.00000 0.00004 2.07057 R5 2.84588 -0.00003 -0.00005 -0.00009 -0.00014 2.84574 R6 2.52283 0.00002 0.00009 -0.00006 0.00004 2.52287 R7 2.06174 0.00000 0.00000 0.00001 0.00002 2.06175 R8 2.07065 0.00001 0.00002 0.00001 0.00003 2.07068 R9 2.07065 0.00001 0.00002 0.00001 0.00003 2.07068 R10 2.85182 -0.00004 -0.00006 -0.00011 -0.00018 2.85164 R11 2.05382 0.00001 -0.00001 0.00005 0.00004 2.05386 R12 2.06146 0.00001 0.00005 -0.00001 0.00004 2.06150 R13 2.06762 0.00001 0.00002 0.00002 0.00004 2.06766 R14 2.06762 0.00001 0.00002 0.00002 0.00004 2.06766 A1 1.96997 -0.00001 0.00007 -0.00011 -0.00004 1.96993 A2 1.93187 -0.00001 0.00002 -0.00007 -0.00005 1.93181 A3 1.93187 -0.00001 0.00002 -0.00007 -0.00005 1.93181 A4 1.88427 0.00002 -0.00001 0.00013 0.00012 1.88439 A5 1.88427 0.00002 -0.00001 0.00013 0.00012 1.88439 A6 1.85717 -0.00000 -0.00011 0.00001 -0.00010 1.85707 A7 2.00893 0.00007 -0.00002 0.00031 0.00028 2.00922 A8 2.15387 -0.00001 0.00002 -0.00007 -0.00006 2.15382 A9 2.12038 -0.00006 0.00000 -0.00023 -0.00023 2.12015 A10 1.95077 -0.00000 0.00003 -0.00003 -0.00000 1.95077 A11 1.93803 0.00001 0.00009 0.00000 0.00009 1.93812 A12 1.93803 0.00001 0.00009 0.00000 0.00009 1.93812 A13 1.88735 -0.00000 -0.00005 0.00001 -0.00004 1.88731 A14 1.88735 -0.00000 -0.00005 0.00001 -0.00004 1.88731 A15 1.85884 -0.00001 -0.00012 0.00001 -0.00011 1.85873 A16 2.20882 0.00004 0.00018 0.00004 0.00022 2.20905 A17 2.04996 -0.00003 -0.00008 -0.00012 -0.00020 2.04977 A18 2.02440 -0.00001 -0.00010 0.00008 -0.00002 2.02437 A19 1.93176 -0.00001 0.00010 -0.00015 -0.00005 1.93171 A20 1.95801 0.00002 0.00007 0.00009 0.00015 1.95817 A21 1.95801 0.00002 0.00007 0.00009 0.00015 1.95817 A22 1.87067 -0.00001 -0.00010 -0.00003 -0.00012 1.87055 A23 1.87067 -0.00001 -0.00010 -0.00003 -0.00012 1.87055 A24 1.86998 -0.00001 -0.00005 0.00002 -0.00003 1.86995 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02742 0.00001 0.00005 0.00004 0.00009 -1.02732 D4 2.11417 0.00001 0.00005 0.00004 0.00009 2.11427 D5 1.02742 -0.00001 -0.00005 -0.00004 -0.00009 1.02732 D6 -2.11417 -0.00001 -0.00005 -0.00004 -0.00009 -2.11427 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.03237 -0.00000 0.00002 -0.00001 0.00001 -1.03236 D9 1.03237 0.00000 -0.00002 0.00001 -0.00001 1.03236 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 2.10922 -0.00000 0.00002 -0.00001 0.00001 2.10923 D12 -2.10922 0.00000 -0.00002 0.00001 -0.00001 -2.10923 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.05303 -0.00001 -0.00001 -0.00008 -0.00009 -1.05312 D19 1.05303 0.00001 0.00001 0.00008 0.00009 1.05312 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 2.08856 -0.00001 -0.00001 -0.00008 -0.00009 2.08847 D22 -2.08856 0.00001 0.00001 0.00008 0.00009 -2.08847 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-4.231093D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.506 -DE/DX = 0.0 ! ! R6 R(2,7) 1.335 -DE/DX = 0.0 ! ! R7 R(3,4) 1.091 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0957 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5091 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0868 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0941 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.8707 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6878 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6878 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.9607 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9607 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1033 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 123.4078 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.4889 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 111.7708 -DE/DX = 0.0 ! ! A11 A(2,3,5) 111.041 -DE/DX = 0.0 ! ! A12 A(2,3,6) 111.041 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.1373 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.1373 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.5038 -DE/DX = 0.0 ! ! A16 A(2,7,8) 126.5563 -DE/DX = 0.0 ! ! A17 A(2,7,12) 117.4542 -DE/DX = 0.0 ! ! A18 A(8,7,12) 115.9895 -DE/DX = 0.0 ! ! A19 A(7,8,9) 110.682 -DE/DX = 0.0 ! ! A20 A(7,8,10) 112.1859 -DE/DX = 0.0 ! ! A21 A(7,8,11) 112.1859 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.1814 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.1814 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.1421 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -58.8667 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 121.1333 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 58.8667 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -121.1333 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -59.1504 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 59.1504 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 120.8496 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -120.8496 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 180.0 -DE/DX = 0.0 ! ! D18 D(2,7,8,10) -60.334 -DE/DX = 0.0 ! ! D19 D(2,7,8,11) 60.334 -DE/DX = 0.0 ! ! D20 D(12,7,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(12,7,8,10) 119.666 -DE/DX = 0.0 ! ! D22 D(12,7,8,11) -119.666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119739 -0.000000 0.007498 2 6 0 -0.009510 -0.000000 1.507400 3 6 0 1.294331 -0.000000 2.261035 4 1 0 1.137634 -0.000000 3.340748 5 1 0 1.897371 -0.877990 2.003881 6 1 0 1.897371 0.877990 2.003881 7 6 0 -1.182944 0.000000 2.144064 8 6 0 -2.551103 0.000000 1.507213 9 1 0 -3.331077 0.000000 2.269874 10 1 0 -2.714062 0.880336 0.878254 11 1 0 -2.714062 -0.880336 0.878254 12 1 0 -1.163437 0.000000 3.230722 13 1 0 -0.843984 0.000000 -0.500526 14 1 0 0.680986 0.877392 -0.332649 15 1 0 0.680986 -0.877392 -0.332649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505461 0.000000 3 C 2.541278 1.505977 0.000000 4 H 3.485207 2.162661 1.091024 0.000000 5 H 2.813607 2.157210 1.095743 1.770672 0.000000 6 H 2.813607 2.157210 1.095743 1.770672 1.755980 7 C 2.502378 1.335023 2.480035 2.610965 3.206066 8 C 3.063094 2.541593 3.918623 4.119300 4.561410 9 H 4.126315 3.407957 4.625416 4.595231 5.308322 10 H 3.092513 2.912974 4.330622 4.655581 5.062022 11 H 3.092513 2.912974 4.330622 4.655581 4.746826 12 H 3.469252 2.073977 2.642142 2.303700 3.412411 13 H 1.089427 2.174423 3.492651 4.322291 3.815488 14 H 1.095680 2.152297 2.805924 3.804234 3.165491 15 H 1.095680 2.152297 2.805924 3.804234 2.634192 6 7 8 9 10 6 H 0.000000 7 C 3.206066 0.000000 8 C 4.561410 1.509118 0.000000 9 H 5.308322 2.151814 1.090876 0.000000 10 H 4.746826 2.172922 1.094138 1.758495 0.000000 11 H 5.062022 2.172922 1.094138 1.758495 1.760673 12 H 3.412411 1.086833 2.212713 2.371053 2.951870 13 H 3.815488 2.666224 2.635388 3.723003 2.484596 14 H 2.634192 3.221515 3.821166 4.862056 3.604531 15 H 3.165491 3.221515 3.821166 4.862056 4.010268 11 12 13 14 15 11 H 0.000000 12 H 2.951870 0.000000 13 H 2.484596 3.744898 0.000000 14 H 4.010268 4.107228 1.767352 0.000000 15 H 3.604531 4.107228 1.767352 1.754784 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504240 0.394738 -0.000000 2 6 0 0.000000 0.455343 -0.000000 3 6 0 -0.583496 1.843687 -0.000000 4 1 0 -1.674345 1.824164 -0.000000 5 1 0 -0.252469 2.409555 0.877990 6 1 0 -0.252469 2.409555 -0.877990 7 6 0 -0.779324 -0.628605 0.000000 8 6 0 -0.319781 -2.066053 0.000000 9 1 0 -1.174566 -2.743808 0.000000 10 1 0 0.283659 -2.306896 -0.880336 11 1 0 0.283659 -2.306896 0.880336 12 1 0 -1.854881 -0.472451 0.000000 13 1 0 1.886898 -0.625274 0.000000 14 1 0 1.912338 0.908697 -0.877392 15 1 0 1.912338 0.908697 0.877392 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1055591 3.5484304 2.5858822 ********************************************************************** 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') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (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 -- -10.17088 -10.16171 -10.16053 -10.16028 -10.15754 Alpha occ. eigenvalues -- -0.81314 -0.73275 -0.69283 -0.63831 -0.51374 Alpha occ. eigenvalues -- -0.46222 -0.43621 -0.43527 -0.40478 -0.38637 Alpha occ. eigenvalues -- -0.38579 -0.36965 -0.35689 -0.33168 -0.23573 Alpha virt. eigenvalues -- 0.00346 0.01029 0.02100 0.02740 0.04511 Alpha virt. eigenvalues -- 0.04520 0.05358 0.06334 0.07222 0.07976 Alpha virt. eigenvalues -- 0.08292 0.09168 0.10985 0.11736 0.11859 Alpha virt. eigenvalues -- 0.13059 0.14946 0.15299 0.15881 0.17940 Alpha virt. eigenvalues -- 0.18727 0.18869 0.19774 0.20629 0.20996 Alpha virt. eigenvalues -- 0.21474 0.22645 0.22831 0.23510 0.26053 Alpha virt. eigenvalues -- 0.27336 0.27964 0.29099 0.33384 0.38994 Alpha virt. eigenvalues -- 0.39484 0.41541 0.42829 0.44131 0.45736 Alpha virt. eigenvalues -- 0.48845 0.49779 0.51838 0.52467 0.54413 Alpha virt. eigenvalues -- 0.54728 0.56684 0.59053 0.59158 0.59163 Alpha virt. eigenvalues -- 0.60999 0.61401 0.61603 0.62442 0.62763 Alpha virt. eigenvalues -- 0.66913 0.68058 0.70007 0.70142 0.73708 Alpha virt. eigenvalues -- 0.74348 0.74772 0.75226 0.80566 0.82016 Alpha virt. eigenvalues -- 0.87991 0.89140 0.93560 0.96789 0.98599 Alpha virt. eigenvalues -- 0.99771 1.02097 1.05699 1.07887 1.10678 Alpha virt. eigenvalues -- 1.14064 1.15913 1.18632 1.20062 1.22039 Alpha virt. eigenvalues -- 1.27941 1.29013 1.31265 1.33287 1.36426 Alpha virt. eigenvalues -- 1.37287 1.46463 1.46798 1.47471 1.48294 Alpha virt. eigenvalues -- 1.52300 1.62380 1.70073 1.70255 1.74472 Alpha virt. eigenvalues -- 1.81485 1.81679 1.82060 1.88178 1.88697 Alpha virt. eigenvalues -- 1.94057 1.95963 2.01122 2.14839 2.19686 Alpha virt. eigenvalues -- 2.20265 2.21725 2.22408 2.22820 2.28848 Alpha virt. eigenvalues -- 2.32174 2.34948 2.35771 2.36297 2.37249 Alpha virt. eigenvalues -- 2.39841 2.40692 2.43937 2.54037 2.57459 Alpha virt. eigenvalues -- 2.62460 2.65933 2.67524 2.68697 2.70430 Alpha virt. eigenvalues -- 2.71133 2.77321 2.82115 2.84334 2.89190 Alpha virt. eigenvalues -- 2.95416 2.98582 3.06883 3.09043 3.13396 Alpha virt. eigenvalues -- 3.14627 3.16009 3.24212 3.25525 3.28277 Alpha virt. eigenvalues -- 3.31388 3.33288 3.34230 3.43418 3.44072 Alpha virt. eigenvalues -- 3.46139 3.47764 3.50221 3.51687 3.52760 Alpha virt. eigenvalues -- 3.57582 3.59848 3.66179 3.66248 3.66692 Alpha virt. eigenvalues -- 3.80003 3.82566 3.87106 3.92082 4.05011 Alpha virt. eigenvalues -- 4.11391 4.18978 4.22010 4.25300 4.27430 Alpha virt. eigenvalues -- 4.29016 4.33064 4.50444 4.58956 4.93590 Alpha virt. eigenvalues -- 23.69565 23.96941 23.99948 24.12327 24.28209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433141 0.354881 -0.192280 0.001599 -0.004870 -0.004870 2 C 0.354881 4.719400 0.144683 -0.071882 -0.028893 -0.028893 3 C -0.192280 0.144683 5.319575 0.440000 0.389876 0.389876 4 H 0.001599 -0.071882 0.440000 0.571950 -0.027883 -0.027883 5 H -0.004870 -0.028893 0.389876 -0.027883 0.594978 -0.043399 6 H -0.004870 -0.028893 0.389876 -0.027883 -0.043399 0.594978 7 C -0.129089 0.536879 0.066099 -0.005560 -0.000034 -0.000034 8 C -0.047795 0.070570 -0.061008 0.004470 0.000758 0.000758 9 H -0.000000 0.023724 0.002914 -0.000081 0.000009 0.000009 10 H -0.005988 -0.015751 0.000256 0.000017 -0.000094 0.000204 11 H -0.005988 -0.015751 0.000256 0.000017 0.000204 -0.000094 12 H 0.004860 -0.028743 -0.011746 0.006483 0.000319 0.000319 13 H 0.442231 -0.036388 0.005991 -0.000379 0.000000 0.000000 14 H 0.385318 -0.041240 -0.005898 0.000042 -0.001560 0.004777 15 H 0.385318 -0.041240 -0.005898 0.000042 0.004777 -0.001560 7 8 9 10 11 12 1 C -0.129089 -0.047795 -0.000000 -0.005988 -0.005988 0.004860 2 C 0.536879 0.070570 0.023724 -0.015751 -0.015751 -0.028743 3 C 0.066099 -0.061008 0.002914 0.000256 0.000256 -0.011746 4 H -0.005560 0.004470 -0.000081 0.000017 0.000017 0.006483 5 H -0.000034 0.000758 0.000009 -0.000094 0.000204 0.000319 6 H -0.000034 0.000758 0.000009 0.000204 -0.000094 0.000319 7 C 5.169784 0.086404 -0.037957 -0.057085 -0.057085 0.376843 8 C 0.086404 5.250184 0.389052 0.439218 0.439218 -0.029364 9 H -0.037957 0.389052 0.570466 -0.027994 -0.027994 -0.009767 10 H -0.057085 0.439218 -0.027994 0.573701 -0.040554 0.004662 11 H -0.057085 0.439218 -0.027994 -0.040554 0.573701 0.004662 12 H 0.376843 -0.029364 -0.009767 0.004662 0.004662 0.617015 13 H -0.041017 0.002303 0.000259 -0.000301 -0.000301 0.000016 14 H 0.017087 0.001933 -0.000023 0.001209 -0.000542 -0.000308 15 H 0.017087 0.001933 -0.000023 -0.000542 0.001209 -0.000308 13 14 15 1 C 0.442231 0.385318 0.385318 2 C -0.036388 -0.041240 -0.041240 3 C 0.005991 -0.005898 -0.005898 4 H -0.000379 0.000042 0.000042 5 H 0.000000 -0.001560 0.004777 6 H 0.000000 0.004777 -0.001560 7 C -0.041017 0.017087 0.017087 8 C 0.002303 0.001933 0.001933 9 H 0.000259 -0.000023 -0.000023 10 H -0.000301 0.001209 -0.000542 11 H -0.000301 -0.000542 0.001209 12 H 0.000016 -0.000308 -0.000308 13 H 0.572312 -0.028548 -0.028548 14 H -0.028548 0.588390 -0.039581 15 H -0.028548 -0.039581 0.588390 Mulliken charges: 1 1 C -0.616466 2 C 0.458642 3 C -0.482697 4 H 0.109049 5 H 0.115811 6 H 0.115811 7 C 0.057678 8 C -0.548635 9 H 0.117407 10 H 0.129043 11 H 0.129043 12 H 0.065058 13 H 0.112366 14 H 0.118944 15 H 0.118944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.266211 2 C 0.458642 3 C -0.142025 7 C 0.122736 8 C -0.173143 Electronic spatial extent (au): = 536.3341 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2643 Y= 0.0714 Z= -0.0000 Tot= 0.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9923 YY= -32.8764 ZZ= -34.8096 XY= 0.3071 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5672 YY= 0.6830 ZZ= -1.2502 XY= 0.3071 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9398 YYY= -0.8291 ZZZ= -0.0000 XYY= 0.0144 XXY= -0.7961 XXZ= 0.0000 XZZ= 2.3899 YZZ= 1.0714 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.7802 YYYY= -480.0920 ZZZZ= -61.3505 XXXY= -11.6721 XXXZ= 0.0000 YYYX= -8.2679 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -114.9130 XXZZ= -49.6762 YYZZ= -85.8669 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -3.6722 N-N= 1.746879305373D+02 E-N=-8.041985425616D+02 KE= 1.956154943870D+02 Symmetry A' KE= 1.875318631790D+02 Symmetry A" KE= 8.083631208029D+00 B after Tr= 0.014056 0.000000 0.009666 Rot= 1.000000 -0.000000 -0.000118 -0.000000 Ang= -0.01 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 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 H,7,B11,8,A10,9,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50546077 B2=1.50597691 B3=1.09102418 B4=1.0957429 B5=1.0957429 B6=1.33502342 B7=1.50911801 B8=1.09087634 B9=1.09413781 B10=1.09413781 B11=1.08683276 B12=1.08942701 B13=1.09567995 B14=1.09567995 A1=115.10329225 A2=111.77083978 A3=111.04098919 A4=111.04098919 A5=123.40779537 A6=126.55627881 A7=110.68197005 A8=112.18587121 A9=112.18587121 A10=115.98948315 A11=112.87073727 A12=110.68777289 A13=110.68777289 D1=180. D2=-59.1504174 D3=59.1504174 D4=180. D5=0. D6=180. D7=-60.33404376 D8=60.33404376 D9=0. D10=180. D11=-58.86674095 D12=58.86674095 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\25-Dec- 2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H10 UW Bo otcamp 2-methyl-2-butene\\0,1\C,0.1197390168,0.,0.0074981319\C,-0.0095 102263,0.,1.5074003876\C,1.2943305705,0.,2.2610353223\H,1.1376340887,0 .,3.3407482355\H,1.8973706767,-0.8779901411,2.0038808112\H,1.897370676 7,0.8779901411,2.0038808112\C,-1.1829441385,0.,2.1440638772\C,-2.55110 29241,0.,1.5072132576\H,-3.3310769708,0.,2.2698741794\H,-2.7140622989, 0.8803364233,0.8782541345\H,-2.7140622989,-0.8803364233,0.8782541345\H ,-1.1634368132,0.,3.2307215535\H,-0.8439841918,0.,-0.5005262674\H,0.68 09856561,0.8773918668,-0.3326492843\H,0.6809856561,-0.8773918668,-0.33 26492843\\Version=ES64L-G16RevC.01\State=1-A'\HF=-196.6046293\RMSD=3.5 35e-09\RMSF=2.719e-05\Dipole=0.0409553,0.,-0.0996184\Quadrupole=0.5634 638,-0.9294894,0.3660256,0.,-0.210341,0.\PG=CS [SG(C5H4),X(H6)]\\@ The archive entry for this job was punched. MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 12 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:03:30 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/672877/Gau-3514.chk" ----------------------------------- C5H10 UW Bootcamp 2-methyl-2-butene ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1197390168,0.,0.0074981319 C,0,-0.0095102263,0.,1.5074003876 C,0,1.2943305705,0.,2.2610353223 H,0,1.1376340887,0.,3.3407482355 H,0,1.8973706767,-0.8779901411,2.0038808112 H,0,1.8973706767,0.8779901411,2.0038808112 C,0,-1.1829441385,0.,2.1440638772 C,0,-2.5511029241,0.,1.5072132576 H,0,-3.3310769708,0.,2.2698741794 H,0,-2.7140622989,0.8803364233,0.8782541345 H,0,-2.7140622989,-0.8803364233,0.8782541345 H,0,-1.1634368132,0.,3.2307215535 H,0,-0.8439841918,0.,-0.5005262674 H,0,0.6809856561,0.8773918668,-0.3326492843 H,0,0.6809856561,-0.8773918668,-0.3326492843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.506 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.335 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.091 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0957 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5091 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.8707 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.6878 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.6878 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.9607 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.9607 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.4081 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1033 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 123.4078 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.4889 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.7708 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 111.041 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 111.041 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.1373 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.1373 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.5038 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 126.5563 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 117.4542 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 115.9895 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 110.682 calculate D2E/DX2 analytically ! ! A20 A(7,8,10) 112.1859 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 112.1859 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 107.1814 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 107.1814 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 107.1421 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -58.8667 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 121.1333 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 58.8667 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -121.1333 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -59.1504 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 59.1504 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 120.8496 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -120.8496 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,10) -60.334 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,11) 60.334 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(12,7,8,10) 119.666 calculate D2E/DX2 analytically ! ! D22 D(12,7,8,11) -119.666 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.119739 -0.000000 0.007498 2 6 0 -0.009510 -0.000000 1.507400 3 6 0 1.294331 -0.000000 2.261035 4 1 0 1.137634 -0.000000 3.340748 5 1 0 1.897371 -0.877990 2.003881 6 1 0 1.897371 0.877990 2.003881 7 6 0 -1.182944 0.000000 2.144064 8 6 0 -2.551103 0.000000 1.507213 9 1 0 -3.331077 0.000000 2.269874 10 1 0 -2.714062 0.880336 0.878254 11 1 0 -2.714062 -0.880336 0.878254 12 1 0 -1.163437 0.000000 3.230722 13 1 0 -0.843984 0.000000 -0.500526 14 1 0 0.680986 0.877392 -0.332649 15 1 0 0.680986 -0.877392 -0.332649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505461 0.000000 3 C 2.541278 1.505977 0.000000 4 H 3.485207 2.162661 1.091024 0.000000 5 H 2.813607 2.157210 1.095743 1.770672 0.000000 6 H 2.813607 2.157210 1.095743 1.770672 1.755980 7 C 2.502378 1.335023 2.480035 2.610965 3.206066 8 C 3.063094 2.541593 3.918623 4.119300 4.561410 9 H 4.126315 3.407957 4.625416 4.595231 5.308322 10 H 3.092513 2.912974 4.330622 4.655581 5.062022 11 H 3.092513 2.912974 4.330622 4.655581 4.746826 12 H 3.469252 2.073977 2.642142 2.303700 3.412411 13 H 1.089427 2.174423 3.492651 4.322291 3.815488 14 H 1.095680 2.152297 2.805924 3.804234 3.165491 15 H 1.095680 2.152297 2.805924 3.804234 2.634192 6 7 8 9 10 6 H 0.000000 7 C 3.206066 0.000000 8 C 4.561410 1.509118 0.000000 9 H 5.308322 2.151814 1.090876 0.000000 10 H 4.746826 2.172922 1.094138 1.758495 0.000000 11 H 5.062022 2.172922 1.094138 1.758495 1.760673 12 H 3.412411 1.086833 2.212713 2.371053 2.951870 13 H 3.815488 2.666224 2.635388 3.723003 2.484596 14 H 2.634192 3.221515 3.821166 4.862056 3.604531 15 H 3.165491 3.221515 3.821166 4.862056 4.010268 11 12 13 14 15 11 H 0.000000 12 H 2.951870 0.000000 13 H 2.484596 3.744898 0.000000 14 H 4.010268 4.107228 1.767352 0.000000 15 H 3.604531 4.107228 1.767352 1.754784 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504240 0.394738 -0.000000 2 6 0 -0.000000 0.455343 -0.000000 3 6 0 -0.583496 1.843687 -0.000000 4 1 0 -1.674345 1.824164 -0.000000 5 1 0 -0.252469 2.409555 0.877990 6 1 0 -0.252469 2.409555 -0.877990 7 6 0 -0.779324 -0.628605 0.000000 8 6 0 -0.319781 -2.066053 0.000000 9 1 0 -1.174566 -2.743808 0.000000 10 1 0 0.283659 -2.306896 -0.880336 11 1 0 0.283659 -2.306896 0.880336 12 1 0 -1.854881 -0.472451 0.000000 13 1 0 1.886898 -0.625274 0.000000 14 1 0 1.912338 0.908697 -0.877392 15 1 0 1.912338 0.908697 0.877392 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1055591 3.5484304 2.5858822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.6879305373 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 1.77D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672877/Gau-3514.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=275669434. 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) = -196.604629277 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.74247596D+02 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 symmetry-blocked form, NReq=275676095. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 8.97D-15 2.56D-09 XBig12= 5.77D+01 4.24D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.97D-15 2.56D-09 XBig12= 5.45D+00 4.94D-01. 39 vectors produced by pass 2 Test12= 8.97D-15 2.56D-09 XBig12= 5.56D-02 5.72D-02. 39 vectors produced by pass 3 Test12= 8.97D-15 2.56D-09 XBig12= 2.17D-04 4.05D-03. 39 vectors produced by pass 4 Test12= 8.97D-15 2.56D-09 XBig12= 3.51D-07 1.03D-04. 22 vectors produced by pass 5 Test12= 8.97D-15 2.56D-09 XBig12= 3.98D-10 3.14D-06. 6 vectors produced by pass 6 Test12= 8.97D-15 2.56D-09 XBig12= 3.33D-13 8.09D-08. 2 vectors produced by pass 7 Test12= 8.97D-15 2.56D-09 XBig12= 2.94D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.77D-15 Solved reduced A of dimension 225 with 39 vectors. Isotropic polarizability for W= 0.000000 63.66 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') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (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 -- -10.17088 -10.16171 -10.16053 -10.16028 -10.15754 Alpha occ. eigenvalues -- -0.81314 -0.73275 -0.69283 -0.63831 -0.51374 Alpha occ. eigenvalues -- -0.46223 -0.43621 -0.43527 -0.40478 -0.38637 Alpha occ. eigenvalues -- -0.38579 -0.36965 -0.35689 -0.33168 -0.23573 Alpha virt. eigenvalues -- 0.00346 0.01029 0.02100 0.02740 0.04511 Alpha virt. eigenvalues -- 0.04520 0.05358 0.06334 0.07222 0.07976 Alpha virt. eigenvalues -- 0.08292 0.09168 0.10985 0.11736 0.11859 Alpha virt. eigenvalues -- 0.13059 0.14946 0.15299 0.15881 0.17940 Alpha virt. eigenvalues -- 0.18727 0.18869 0.19774 0.20629 0.20996 Alpha virt. eigenvalues -- 0.21474 0.22645 0.22831 0.23510 0.26053 Alpha virt. eigenvalues -- 0.27336 0.27964 0.29099 0.33384 0.38994 Alpha virt. eigenvalues -- 0.39484 0.41541 0.42829 0.44131 0.45736 Alpha virt. eigenvalues -- 0.48845 0.49779 0.51838 0.52467 0.54413 Alpha virt. eigenvalues -- 0.54728 0.56684 0.59053 0.59158 0.59163 Alpha virt. eigenvalues -- 0.60999 0.61401 0.61603 0.62442 0.62763 Alpha virt. eigenvalues -- 0.66913 0.68058 0.70007 0.70142 0.73708 Alpha virt. eigenvalues -- 0.74348 0.74772 0.75226 0.80566 0.82016 Alpha virt. eigenvalues -- 0.87991 0.89140 0.93560 0.96789 0.98599 Alpha virt. eigenvalues -- 0.99771 1.02097 1.05699 1.07887 1.10678 Alpha virt. eigenvalues -- 1.14064 1.15913 1.18632 1.20062 1.22039 Alpha virt. eigenvalues -- 1.27941 1.29013 1.31265 1.33287 1.36426 Alpha virt. eigenvalues -- 1.37287 1.46463 1.46798 1.47471 1.48294 Alpha virt. eigenvalues -- 1.52300 1.62380 1.70073 1.70255 1.74472 Alpha virt. eigenvalues -- 1.81485 1.81679 1.82060 1.88178 1.88697 Alpha virt. eigenvalues -- 1.94057 1.95963 2.01122 2.14839 2.19686 Alpha virt. eigenvalues -- 2.20265 2.21725 2.22408 2.22820 2.28848 Alpha virt. eigenvalues -- 2.32174 2.34948 2.35771 2.36297 2.37249 Alpha virt. eigenvalues -- 2.39841 2.40692 2.43937 2.54037 2.57459 Alpha virt. eigenvalues -- 2.62460 2.65933 2.67524 2.68697 2.70430 Alpha virt. eigenvalues -- 2.71133 2.77321 2.82115 2.84334 2.89190 Alpha virt. eigenvalues -- 2.95416 2.98582 3.06883 3.09043 3.13396 Alpha virt. eigenvalues -- 3.14627 3.16009 3.24212 3.25525 3.28277 Alpha virt. eigenvalues -- 3.31388 3.33288 3.34230 3.43418 3.44072 Alpha virt. eigenvalues -- 3.46139 3.47764 3.50221 3.51687 3.52760 Alpha virt. eigenvalues -- 3.57582 3.59848 3.66179 3.66248 3.66692 Alpha virt. eigenvalues -- 3.80003 3.82566 3.87106 3.92082 4.05011 Alpha virt. eigenvalues -- 4.11391 4.18978 4.22010 4.25300 4.27430 Alpha virt. eigenvalues -- 4.29016 4.33064 4.50444 4.58956 4.93590 Alpha virt. eigenvalues -- 23.69565 23.96941 23.99948 24.12327 24.28209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433140 0.354881 -0.192280 0.001599 -0.004870 -0.004870 2 C 0.354881 4.719400 0.144683 -0.071882 -0.028893 -0.028893 3 C -0.192280 0.144683 5.319575 0.440000 0.389876 0.389876 4 H 0.001599 -0.071882 0.440000 0.571950 -0.027883 -0.027883 5 H -0.004870 -0.028893 0.389876 -0.027883 0.594978 -0.043399 6 H -0.004870 -0.028893 0.389876 -0.027883 -0.043399 0.594978 7 C -0.129089 0.536879 0.066099 -0.005560 -0.000034 -0.000034 8 C -0.047795 0.070570 -0.061008 0.004470 0.000758 0.000758 9 H -0.000000 0.023724 0.002914 -0.000081 0.000009 0.000009 10 H -0.005988 -0.015751 0.000256 0.000017 -0.000094 0.000204 11 H -0.005988 -0.015751 0.000256 0.000017 0.000204 -0.000094 12 H 0.004860 -0.028743 -0.011746 0.006483 0.000319 0.000319 13 H 0.442231 -0.036388 0.005991 -0.000379 0.000000 0.000000 14 H 0.385318 -0.041240 -0.005898 0.000042 -0.001560 0.004777 15 H 0.385318 -0.041240 -0.005898 0.000042 0.004777 -0.001560 7 8 9 10 11 12 1 C -0.129089 -0.047795 -0.000000 -0.005988 -0.005988 0.004860 2 C 0.536879 0.070570 0.023724 -0.015751 -0.015751 -0.028743 3 C 0.066099 -0.061008 0.002914 0.000256 0.000256 -0.011746 4 H -0.005560 0.004470 -0.000081 0.000017 0.000017 0.006483 5 H -0.000034 0.000758 0.000009 -0.000094 0.000204 0.000319 6 H -0.000034 0.000758 0.000009 0.000204 -0.000094 0.000319 7 C 5.169785 0.086404 -0.037957 -0.057085 -0.057085 0.376843 8 C 0.086404 5.250184 0.389052 0.439218 0.439218 -0.029364 9 H -0.037957 0.389052 0.570466 -0.027994 -0.027994 -0.009767 10 H -0.057085 0.439218 -0.027994 0.573701 -0.040554 0.004662 11 H -0.057085 0.439218 -0.027994 -0.040554 0.573701 0.004662 12 H 0.376843 -0.029364 -0.009767 0.004662 0.004662 0.617015 13 H -0.041017 0.002303 0.000259 -0.000301 -0.000301 0.000016 14 H 0.017087 0.001933 -0.000023 0.001209 -0.000542 -0.000308 15 H 0.017087 0.001933 -0.000023 -0.000542 0.001209 -0.000308 13 14 15 1 C 0.442231 0.385318 0.385318 2 C -0.036388 -0.041240 -0.041240 3 C 0.005991 -0.005898 -0.005898 4 H -0.000379 0.000042 0.000042 5 H 0.000000 -0.001560 0.004777 6 H 0.000000 0.004777 -0.001560 7 C -0.041017 0.017087 0.017087 8 C 0.002303 0.001933 0.001933 9 H 0.000259 -0.000023 -0.000023 10 H -0.000301 0.001209 -0.000542 11 H -0.000301 -0.000542 0.001209 12 H 0.000016 -0.000308 -0.000308 13 H 0.572312 -0.028548 -0.028548 14 H -0.028548 0.588390 -0.039581 15 H -0.028548 -0.039581 0.588390 Mulliken charges: 1 1 C -0.616466 2 C 0.458643 3 C -0.482697 4 H 0.109049 5 H 0.115812 6 H 0.115812 7 C 0.057678 8 C -0.548635 9 H 0.117407 10 H 0.129043 11 H 0.129043 12 H 0.065058 13 H 0.112366 14 H 0.118944 15 H 0.118944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.266211 2 C 0.458643 3 C -0.142025 7 C 0.122736 8 C -0.173143 APT charges: 1 1 C 0.038906 2 C 0.082876 3 C 0.064425 4 H -0.016690 5 H -0.030994 6 H -0.030994 7 C -0.062908 8 C 0.087219 9 H -0.014953 10 H -0.029974 11 H -0.029974 12 H -0.007681 13 H -0.008885 14 H -0.020187 15 H -0.020187 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010352 2 C 0.082876 3 C -0.014253 7 C -0.070589 8 C 0.012317 Electronic spatial extent (au): = 536.3341 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2643 Y= 0.0714 Z= 0.0000 Tot= 0.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9923 YY= -32.8764 ZZ= -34.8096 XY= 0.3071 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5672 YY= 0.6830 ZZ= -1.2502 XY= 0.3071 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9398 YYY= -0.8291 ZZZ= 0.0000 XYY= 0.0144 XXY= -0.7961 XXZ= -0.0000 XZZ= 2.3899 YZZ= 1.0714 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.7802 YYYY= -480.0919 ZZZZ= -61.3505 XXXY= -11.6721 XXXZ= -0.0000 YYYX= -8.2679 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -114.9130 XXZZ= -49.6762 YYZZ= -85.8669 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -3.6722 N-N= 1.746879305373D+02 E-N=-8.041985438783D+02 KE= 1.956154949298D+02 Symmetry A' KE= 1.875318635771D+02 Symmetry A" KE= 8.083631352647D+00 Exact polarizability: 64.257 6.420 77.698 0.000 0.000 49.012 Approx polarizability: 89.024 13.648 101.841 -0.000 0.000 72.665 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -116.6077 -11.5875 -7.3255 -5.9302 -0.0008 -0.0006 Low frequencies --- -0.0005 122.1517 183.7094 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7333618 0.8933773 4.3413386 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 -- -116.6075 122.1508 183.7080 Red. masses -- 1.0378 1.0265 1.1821 Frc consts -- 0.0083 0.0090 0.0235 IR Inten -- 0.2144 0.2696 1.0441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 0.00 0.00 -0.01 0.00 -0.00 0.05 2 6 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 0.00 0.05 3 6 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.05 4 1 -0.00 0.00 -0.04 0.00 -0.00 -0.09 -0.00 -0.00 0.43 5 1 -0.02 0.00 -0.00 -0.09 -0.04 0.07 0.40 0.25 -0.37 6 1 0.02 -0.00 -0.00 0.09 0.04 0.07 -0.40 -0.25 -0.37 7 6 -0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.05 8 6 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 -0.07 9 1 0.00 -0.00 0.55 -0.00 0.00 -0.09 -0.00 0.00 -0.12 10 1 -0.47 -0.15 -0.30 0.04 0.03 -0.01 -0.02 0.08 -0.10 11 1 0.47 0.15 -0.30 -0.04 -0.03 -0.01 0.02 -0.08 -0.10 12 1 -0.00 -0.00 -0.09 -0.00 0.00 0.00 0.00 0.00 0.07 13 1 -0.00 -0.00 0.09 0.00 0.00 0.53 0.00 -0.00 0.14 14 1 0.01 -0.04 0.02 -0.04 -0.48 -0.31 0.00 -0.07 0.01 15 1 -0.01 0.04 0.02 0.04 0.48 -0.31 -0.00 0.07 0.01 4 5 6 A" A' A' Frequencies -- 262.9177 264.7617 378.0617 Red. masses -- 1.8712 2.5912 2.1983 Frc consts -- 0.0762 0.1070 0.1851 IR Inten -- 1.9541 0.1061 0.3442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.13 -0.20 -0.00 -0.10 0.16 0.00 2 6 -0.00 0.00 0.10 -0.11 0.02 -0.00 -0.09 -0.07 0.00 3 6 0.00 0.00 -0.12 0.05 0.08 0.00 0.19 0.04 -0.00 4 1 0.00 0.00 -0.54 0.05 0.23 0.00 0.18 0.40 0.00 5 1 -0.34 0.05 -0.02 0.13 0.04 -0.00 0.39 -0.06 -0.01 6 1 0.34 -0.05 -0.02 0.13 0.04 0.00 0.39 -0.06 0.01 7 6 -0.00 0.00 0.21 -0.09 0.01 -0.00 -0.07 -0.10 0.00 8 6 0.00 0.00 -0.11 0.21 0.10 0.00 0.01 -0.10 -0.00 9 1 0.00 -0.00 -0.20 0.39 -0.11 0.00 0.04 -0.14 0.00 10 1 -0.08 0.22 -0.22 0.28 0.26 0.00 0.02 -0.06 0.00 11 1 0.08 -0.22 -0.22 0.28 0.26 -0.00 0.02 -0.06 -0.00 12 1 -0.00 -0.00 0.31 -0.11 -0.12 -0.00 -0.07 -0.13 0.00 13 1 -0.00 -0.00 -0.13 -0.28 -0.25 0.00 0.15 0.25 0.00 14 1 -0.05 0.10 0.04 -0.04 -0.27 -0.00 -0.23 0.27 0.00 15 1 0.05 -0.10 0.04 -0.04 -0.27 0.00 -0.23 0.27 -0.00 7 8 9 A" A' A' Frequencies -- 452.6870 532.9233 779.5547 Red. masses -- 2.1211 2.8551 2.9932 Frc consts -- 0.2561 0.4777 1.0717 IR Inten -- 4.3002 0.7321 0.2205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.06 -0.04 -0.00 0.28 -0.01 -0.00 2 6 0.00 -0.00 0.29 -0.04 0.14 0.00 -0.03 -0.05 -0.00 3 6 -0.00 -0.00 -0.01 -0.06 0.24 0.00 -0.08 0.19 -0.00 4 1 -0.00 -0.00 -0.15 -0.06 0.30 0.00 -0.09 0.20 0.00 5 1 -0.11 0.23 -0.12 -0.02 0.22 -0.00 -0.11 0.20 0.00 6 1 0.11 -0.23 -0.12 -0.02 0.22 0.00 -0.11 0.20 -0.00 7 6 -0.00 -0.00 -0.13 0.18 -0.06 0.00 -0.21 -0.05 0.00 8 6 -0.00 0.00 0.01 0.01 -0.22 -0.00 -0.02 -0.11 0.00 9 1 -0.00 -0.00 0.04 -0.19 0.04 -0.00 0.25 -0.46 -0.00 10 1 0.07 -0.12 0.08 -0.07 -0.41 -0.01 0.10 0.15 0.02 11 1 -0.07 0.12 0.08 -0.07 -0.41 0.01 0.10 0.15 -0.02 12 1 0.00 -0.00 -0.47 0.16 -0.18 -0.00 -0.21 -0.04 -0.00 13 1 -0.00 -0.00 -0.29 -0.34 -0.15 0.00 0.42 0.03 -0.00 14 1 -0.37 0.04 -0.20 0.08 -0.17 -0.01 0.23 0.02 0.00 15 1 0.37 -0.04 -0.20 0.08 -0.17 0.01 0.23 0.02 -0.00 10 11 12 A" A' A' Frequencies -- 814.9762 960.2773 981.9038 Red. masses -- 1.1661 1.4525 1.7469 Frc consts -- 0.4563 0.7891 0.9924 IR Inten -- 16.4922 0.2531 0.9851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.10 0.07 0.00 0.04 -0.11 -0.00 2 6 -0.00 -0.00 0.04 -0.08 0.02 0.00 -0.03 -0.09 0.00 3 6 -0.00 0.00 0.03 -0.08 -0.08 -0.00 -0.06 0.08 0.00 4 1 -0.00 0.00 -0.14 -0.09 0.52 0.00 -0.07 0.25 -0.00 5 1 -0.08 0.20 -0.07 0.31 -0.24 -0.05 0.02 0.05 -0.01 6 1 0.08 -0.20 -0.07 0.31 -0.24 0.05 0.02 0.05 0.01 7 6 -0.00 -0.00 -0.10 0.01 -0.04 -0.00 0.07 -0.09 0.00 8 6 -0.00 -0.00 -0.03 0.00 0.06 0.00 0.02 0.15 0.00 9 1 0.00 -0.00 0.13 -0.07 0.15 -0.00 -0.24 0.48 0.00 10 1 0.06 -0.23 0.08 -0.04 -0.01 -0.01 -0.12 -0.09 -0.03 11 1 -0.06 0.23 0.08 -0.04 -0.01 0.01 -0.12 -0.09 0.03 12 1 -0.00 -0.00 0.83 -0.00 -0.12 0.00 0.04 -0.26 -0.00 13 1 0.00 -0.00 0.07 -0.28 -0.07 -0.00 0.55 0.09 0.00 14 1 0.12 0.00 0.05 0.31 -0.16 -0.04 -0.21 0.16 0.04 15 1 -0.12 -0.00 0.05 0.31 -0.16 0.04 -0.21 0.16 -0.04 13 14 15 A" A" A' Frequencies -- 1013.0513 1047.4790 1073.0364 Red. masses -- 1.2450 1.4555 1.7671 Frc consts -- 0.7528 0.9409 1.1988 IR Inten -- 3.4012 0.7732 4.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 -0.00 0.00 -0.06 -0.02 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.08 -0.06 -0.00 3 6 0.00 -0.00 0.09 0.00 0.00 0.02 -0.07 0.04 0.00 4 1 0.00 -0.00 -0.17 0.00 -0.00 -0.04 -0.08 0.33 -0.00 5 1 -0.12 0.37 -0.11 -0.02 0.09 -0.03 0.10 -0.01 -0.03 6 1 0.12 -0.37 -0.11 0.02 -0.09 -0.03 0.10 -0.01 0.03 7 6 -0.00 0.00 0.03 -0.00 0.00 -0.13 0.15 -0.07 -0.00 8 6 0.00 -0.00 0.01 0.00 -0.00 0.15 -0.14 0.02 0.00 9 1 -0.00 0.00 -0.01 -0.00 0.00 -0.31 0.24 -0.43 -0.00 10 1 -0.01 0.03 -0.00 -0.25 0.55 -0.18 0.12 0.45 0.06 11 1 0.01 -0.03 -0.00 0.25 -0.55 -0.18 0.12 0.45 -0.06 12 1 -0.00 0.00 -0.40 -0.00 -0.00 0.23 0.20 0.23 -0.00 13 1 -0.00 -0.00 0.22 0.00 -0.00 0.00 -0.02 0.00 -0.00 14 1 0.44 0.03 0.12 -0.02 -0.00 -0.01 -0.08 0.00 0.00 15 1 -0.44 -0.03 0.12 0.02 0.00 -0.01 -0.08 0.00 -0.00 16 17 18 A" A' A' Frequencies -- 1104.9253 1122.1800 1230.1686 Red. masses -- 1.6873 1.8397 2.5238 Frc consts -- 1.2137 1.3650 2.2502 IR Inten -- 0.0076 12.9040 2.1347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.11 -0.01 -0.10 -0.00 0.06 -0.09 -0.00 2 6 0.00 -0.00 0.18 0.04 0.05 0.00 -0.20 0.24 0.00 3 6 0.00 0.00 -0.12 -0.11 -0.06 -0.00 0.05 -0.08 0.00 4 1 0.00 -0.00 0.26 -0.11 0.42 0.00 0.06 -0.30 -0.00 5 1 0.10 -0.44 0.14 0.24 -0.17 -0.06 0.06 -0.14 0.03 6 1 -0.10 0.44 0.14 0.24 -0.17 0.06 0.06 -0.14 -0.03 7 6 0.00 -0.00 -0.04 -0.02 0.18 -0.00 0.10 0.01 0.00 8 6 -0.00 0.00 0.01 0.06 -0.11 0.00 -0.10 -0.03 0.00 9 1 0.00 -0.00 -0.01 0.03 -0.08 0.00 0.08 -0.24 -0.00 10 1 -0.02 0.04 -0.01 0.03 -0.17 -0.01 0.10 0.20 0.07 11 1 0.02 -0.04 -0.01 0.03 -0.17 0.01 0.10 0.20 -0.07 12 1 0.00 -0.00 0.04 0.02 0.45 0.00 0.02 -0.53 -0.00 13 1 -0.00 -0.00 0.25 0.36 0.05 0.00 0.46 0.06 0.00 14 1 0.40 0.06 0.12 -0.22 0.16 0.05 -0.03 0.13 0.08 15 1 -0.40 -0.06 0.12 -0.22 0.16 -0.05 -0.03 0.13 -0.08 19 20 21 A' A' A' Frequencies -- 1371.8037 1410.2228 1416.8486 Red. masses -- 1.3029 1.2934 1.3217 Frc consts -- 1.4446 1.5156 1.5633 IR Inten -- 1.9508 9.3425 0.3824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.09 -0.00 0.00 -0.06 0.00 0.00 2 6 -0.13 -0.01 0.00 -0.05 0.02 0.00 0.08 -0.01 0.00 3 6 0.03 0.02 -0.00 0.05 -0.10 -0.00 -0.03 0.02 -0.00 4 1 0.03 -0.12 0.00 0.03 0.37 0.00 -0.02 -0.06 0.00 5 1 -0.08 -0.06 0.08 -0.22 0.32 -0.15 0.12 -0.04 -0.02 6 1 -0.08 -0.06 -0.08 -0.22 0.32 0.15 0.12 -0.04 0.02 7 6 0.03 -0.06 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.00 8 6 0.04 -0.03 -0.00 0.02 -0.05 -0.00 0.04 -0.11 -0.00 9 1 -0.14 0.20 0.00 -0.14 0.16 -0.00 -0.30 0.33 0.00 10 1 -0.05 0.15 -0.10 -0.05 0.23 -0.11 -0.09 0.45 -0.22 11 1 -0.05 0.15 0.10 -0.05 0.23 0.11 -0.09 0.45 0.22 12 1 0.15 0.77 0.00 0.03 0.08 0.00 -0.09 -0.36 0.00 13 1 0.24 0.09 -0.00 -0.24 -0.12 -0.00 0.10 0.06 -0.00 14 1 0.22 -0.06 0.07 -0.31 0.03 -0.15 0.15 -0.01 0.09 15 1 0.22 -0.06 -0.07 -0.31 0.03 0.15 0.15 -0.01 -0.09 22 23 24 A' A" A' Frequencies -- 1420.7411 1472.3386 1481.3332 Red. masses -- 1.2274 1.0459 1.0596 Frc consts -- 1.4597 1.3358 1.3700 IR Inten -- 1.4992 0.0226 4.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.00 -0.00 0.00 0.04 0.01 -0.05 0.00 2 6 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 3 6 0.03 -0.09 -0.00 0.00 0.00 -0.04 0.01 0.00 -0.00 4 1 0.01 0.37 0.00 0.00 0.00 0.55 0.01 0.10 0.00 5 1 -0.16 0.32 -0.18 -0.36 0.11 0.04 -0.10 -0.08 0.09 6 1 -0.16 0.32 0.18 0.36 -0.11 0.04 -0.10 -0.08 -0.09 7 6 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 8 6 -0.01 0.02 -0.00 -0.00 -0.00 0.01 0.02 0.02 0.00 9 1 0.05 -0.06 0.00 -0.00 0.00 -0.18 0.15 -0.16 -0.00 10 1 0.06 -0.11 0.08 -0.07 -0.10 -0.01 -0.27 0.00 -0.19 11 1 0.06 -0.11 -0.08 0.07 0.10 -0.01 -0.27 0.00 0.19 12 1 -0.02 -0.10 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 13 1 0.30 0.13 0.00 0.00 0.00 -0.42 -0.33 -0.15 -0.00 14 1 0.37 -0.00 0.20 0.17 -0.23 -0.03 0.10 0.41 0.30 15 1 0.37 -0.00 -0.20 -0.17 0.23 -0.03 0.10 0.41 -0.30 25 26 27 A" A' A" Frequencies -- 1487.7609 1489.8412 1501.0104 Red. masses -- 1.0422 1.0639 1.0434 Frc consts -- 1.3592 1.3913 1.3850 IR Inten -- 24.6321 1.5889 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.03 2 6 -0.00 -0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 3 6 0.00 0.00 -0.03 0.04 0.01 0.00 0.00 -0.00 0.01 4 1 0.00 0.00 0.42 0.02 0.36 -0.00 0.00 0.00 -0.16 5 1 -0.28 0.10 0.03 -0.34 -0.28 0.31 0.11 -0.04 -0.01 6 1 0.28 -0.10 0.03 -0.34 -0.28 -0.31 -0.11 0.04 -0.01 7 6 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.00 0.00 -0.01 8 6 -0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 -0.04 9 1 0.00 -0.00 0.44 -0.17 0.18 -0.00 0.00 -0.00 0.54 10 1 0.17 0.24 0.03 0.27 0.03 0.18 0.21 0.31 0.04 11 1 -0.17 -0.24 0.03 0.27 0.03 -0.18 -0.21 -0.31 0.04 12 1 0.00 -0.00 0.02 -0.02 -0.09 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.37 -0.05 -0.02 -0.00 0.00 0.00 -0.44 14 1 -0.17 0.20 0.02 0.02 0.04 0.03 0.19 -0.23 -0.03 15 1 0.17 -0.20 0.02 0.02 0.04 -0.03 -0.19 0.23 -0.03 28 29 30 A' A' A' Frequencies -- 1502.5623 1722.4268 3002.0817 Red. masses -- 1.0525 6.3113 1.0387 Frc consts -- 1.4000 11.0319 5.5156 IR Inten -- 10.6130 3.8839 26.7040 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.04 -0.03 -0.00 0.02 0.01 0.00 2 6 -0.01 -0.01 0.00 0.28 0.42 -0.00 -0.00 -0.00 0.00 3 6 -0.03 0.00 -0.00 -0.01 -0.05 0.00 -0.00 -0.05 0.00 4 1 -0.01 -0.22 0.00 -0.01 0.21 0.00 -0.33 -0.02 -0.00 5 1 0.19 0.13 -0.16 -0.01 -0.19 0.10 0.18 0.29 0.48 6 1 0.19 0.13 0.16 -0.01 -0.19 -0.10 0.18 0.29 -0.48 7 6 -0.02 -0.03 -0.00 -0.21 -0.42 -0.00 -0.00 0.00 -0.00 8 6 -0.02 -0.02 -0.00 0.01 0.05 -0.00 -0.00 -0.00 0.00 9 1 -0.22 0.26 0.00 -0.11 0.22 0.00 0.00 0.00 -0.00 10 1 0.35 0.02 0.24 0.04 -0.01 0.03 0.00 -0.00 -0.00 11 1 0.35 0.02 -0.24 0.04 -0.01 -0.03 0.00 -0.00 0.00 12 1 -0.00 0.12 -0.00 -0.15 0.38 0.00 0.01 -0.00 -0.00 13 1 -0.26 -0.12 -0.00 0.23 0.07 0.00 -0.04 0.12 0.00 14 1 0.04 0.27 0.18 -0.18 -0.08 -0.11 -0.10 -0.14 0.24 15 1 0.04 0.27 -0.18 -0.18 -0.08 0.11 -0.10 -0.14 -0.24 31 32 33 A' A' A" Frequencies -- 3008.9131 3015.7337 3039.8837 Red. masses -- 1.0403 1.0390 1.0993 Frc consts -- 5.5494 5.5672 5.9850 IR Inten -- 53.7438 26.0403 9.3336 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 4 1 0.16 0.01 0.00 0.02 0.00 -0.00 0.00 0.00 -0.02 5 1 -0.09 -0.14 -0.23 -0.01 -0.01 -0.02 0.21 0.34 0.52 6 1 -0.09 -0.14 0.23 -0.01 -0.01 0.02 -0.21 -0.34 0.52 7 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.03 -0.04 0.00 -0.00 -0.00 -0.00 9 1 -0.03 -0.02 -0.00 0.29 0.22 0.00 0.00 0.00 -0.00 10 1 0.03 -0.01 -0.05 -0.35 0.13 0.53 -0.00 0.00 0.00 11 1 0.03 -0.01 0.05 -0.35 0.13 -0.53 0.00 -0.00 0.00 12 1 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.09 0.27 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 14 1 -0.21 -0.28 0.49 -0.02 -0.03 0.05 0.09 0.12 -0.19 15 1 -0.21 -0.28 -0.49 -0.02 -0.03 -0.05 -0.09 -0.12 -0.19 34 35 36 A" A" A' Frequencies -- 3043.1691 3056.7365 3089.7776 Red. masses -- 1.0986 1.1003 1.0967 Frc consts -- 5.9942 6.0572 6.1688 IR Inten -- 42.6746 15.7179 25.7639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.01 0.00 -0.01 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 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.15 0.00 0.00 5 1 0.08 0.13 0.19 -0.01 -0.02 -0.02 0.01 0.02 0.03 6 1 -0.08 -0.13 0.19 0.01 0.02 -0.02 0.01 0.02 -0.03 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 8 6 -0.00 -0.00 -0.01 0.00 0.00 -0.09 -0.08 -0.04 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.70 0.54 -0.00 10 1 -0.04 0.02 0.06 -0.40 0.15 0.56 0.11 -0.06 -0.20 11 1 0.04 -0.02 0.06 0.40 -0.15 0.56 0.11 -0.06 0.20 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.25 0.04 -0.00 13 1 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.03 0.07 0.00 14 1 -0.25 -0.32 0.52 0.02 0.03 -0.05 0.01 0.01 -0.02 15 1 0.25 0.32 0.52 -0.02 -0.03 -0.05 0.01 0.01 0.02 37 38 39 A' A' A' Frequencies -- 3093.8407 3111.1738 3128.3610 Red. masses -- 1.0984 1.0954 1.0890 Frc consts -- 6.1945 6.2473 6.2792 IR Inten -- 16.9329 19.2001 33.6003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.09 -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 -0.09 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 1 0.92 0.02 0.00 0.02 -0.00 -0.00 0.09 -0.00 -0.00 5 1 0.06 0.12 0.20 0.00 0.00 0.01 0.00 0.01 0.01 6 1 0.06 0.12 -0.20 0.00 0.00 -0.01 0.00 0.01 -0.01 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.01 -0.00 8 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 9 1 -0.13 -0.10 0.00 -0.05 -0.04 -0.00 0.18 0.14 -0.00 10 1 -0.02 0.01 0.03 -0.02 0.01 0.03 0.03 -0.01 -0.05 11 1 -0.02 0.01 -0.03 -0.02 0.01 -0.03 0.03 -0.01 0.05 12 1 -0.05 0.01 0.00 0.05 -0.01 -0.00 0.95 -0.13 0.00 13 1 0.01 -0.03 0.00 -0.32 0.89 0.00 0.01 -0.03 0.00 14 1 0.00 -0.00 0.00 0.08 0.08 -0.17 -0.01 -0.01 0.01 15 1 0.00 -0.00 -0.00 0.08 0.08 0.17 -0.01 -0.01 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 222.654747 508.602684 697.920890 X 0.111139 0.993805 0.000000 Y 0.993805 -0.111139 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38901 0.17030 0.12410 Rotational constants (GHZ): 8.10556 3.54843 2.58588 1 imaginary frequencies ignored. Zero-point vibrational energy 354042.7 (Joules/Mol) 84.61825 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 175.75 264.31 378.28 380.93 543.95 (Kelvin) 651.32 766.76 1121.61 1172.57 1381.62 1412.74 1457.55 1507.09 1543.86 1589.74 1614.57 1769.94 1973.72 2029.00 2038.53 2044.13 2118.37 2131.31 2140.56 2143.55 2159.62 2161.85 2478.19 4319.33 4329.15 4338.97 4373.71 4378.44 4397.96 4445.50 4451.35 4476.29 4501.01 Zero-point correction= 0.134848 (Hartree/Particle) Thermal correction to Energy= 0.141147 Thermal correction to Enthalpy= 0.142091 Thermal correction to Gibbs Free Energy= 0.105628 Sum of electronic and zero-point Energies= -196.469782 Sum of electronic and thermal Energies= -196.463482 Sum of electronic and thermal Enthalpies= -196.462538 Sum of electronic and thermal Free Energies= -196.499001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.571 22.051 76.744 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.872 Vibrational 86.794 16.090 12.214 Vibration 1 0.610 1.931 3.066 Vibration 2 0.631 1.862 2.290 Vibration 3 0.670 1.741 1.642 Vibration 4 0.671 1.738 1.630 Vibration 5 0.748 1.517 1.047 Vibration 6 0.811 1.355 0.788 Vibration 7 0.888 1.177 0.581 Q Log10(Q) Ln(Q) Total Bot 0.259777D-48 -48.585399 -111.872015 Total V=0 0.275555D+14 13.440209 30.947224 Vib (Bot) 0.111949D-60 -60.950982 -140.344821 Vib (Bot) 1 0.167215D+01 0.223276 0.514111 Vib (Bot) 2 0.109190D+01 0.038184 0.087921 Vib (Bot) 3 0.737689D+00 -0.132127 -0.304233 Vib (Bot) 4 0.731878D+00 -0.135561 -0.312142 Vib (Bot) 5 0.478890D+00 -0.319764 -0.736284 Vib (Bot) 6 0.377993D+00 -0.422516 -0.972880 Vib (Bot) 7 0.299279D+00 -0.523923 -1.206378 Vib (V=0) 0.118748D+02 1.074626 2.474418 Vib (V=0) 1 0.224531D+01 0.351275 0.808841 Vib (V=0) 2 0.170094D+01 0.230688 0.531179 Vib (V=0) 3 0.139117D+01 0.143380 0.330146 Vib (V=0) 4 0.138637D+01 0.141878 0.326686 Vib (V=0) 5 0.119234D+01 0.076400 0.175918 Vib (V=0) 6 0.112680D+01 0.051847 0.119382 Vib (V=0) 7 0.108272D+01 0.034518 0.079481 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362829 16.953540 Rotational 0.100636D+06 5.002754 11.519267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069772 0.000000000 -0.000057660 2 6 0.000090075 -0.000000000 0.000003297 3 6 -0.000065393 0.000000000 0.000009941 4 1 -0.000000548 0.000000000 0.000003877 5 1 0.000011403 -0.000001603 0.000000710 6 1 0.000011403 0.000001603 0.000000710 7 6 -0.000061737 0.000000000 -0.000033421 8 6 0.000067054 -0.000000000 0.000023802 9 1 -0.000008106 -0.000000000 0.000006625 10 1 -0.000015241 0.000007117 -0.000002665 11 1 -0.000015241 -0.000007117 -0.000002665 12 1 0.000012939 0.000000000 0.000012296 13 1 0.000013801 -0.000000000 0.000024246 14 1 0.000014681 0.000003253 0.000005454 15 1 0.000014681 -0.000003253 0.000005454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090075 RMS 0.000027188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065163 RMS 0.000016862 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 --- -0.00086 0.00105 0.00263 0.01499 0.01916 Eigenvalues --- 0.02968 0.05590 0.05656 0.05784 0.05810 Eigenvalues --- 0.05824 0.05936 0.11778 0.11914 0.12067 Eigenvalues --- 0.12330 0.13632 0.13970 0.14091 0.14367 Eigenvalues --- 0.14705 0.15078 0.17863 0.20644 0.22170 Eigenvalues --- 0.30789 0.31101 0.31362 0.32203 0.32310 Eigenvalues --- 0.32508 0.33126 0.33258 0.33604 0.34125 Eigenvalues --- 0.34250 0.34669 0.34809 0.60913 Eigenvalue 1 is -8.58D-04 should be greater than 0.000000 Eigenvector: D22 D21 D20 D19 D18 1 0.41862 0.41862 0.40796 0.40179 0.40179 D17 D6 D4 D5 D3 1 0.39113 0.03856 0.03856 0.03225 0.03225 Angle between quadratic step and forces= 22.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030163 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.59D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84491 0.00002 0.00000 0.00006 0.00006 2.84497 R2 2.05872 -0.00002 0.00000 -0.00009 -0.00009 2.05863 R3 2.07054 0.00001 0.00000 0.00003 0.00003 2.07056 R4 2.07054 0.00001 0.00000 0.00003 0.00003 2.07056 R5 2.84588 -0.00003 0.00000 -0.00014 -0.00014 2.84575 R6 2.52283 0.00002 0.00000 0.00006 0.00006 2.52289 R7 2.06174 0.00000 0.00000 0.00001 0.00001 2.06174 R8 2.07065 0.00001 0.00000 0.00003 0.00003 2.07069 R9 2.07065 0.00001 0.00000 0.00003 0.00003 2.07069 R10 2.85182 -0.00004 0.00000 -0.00018 -0.00018 2.85164 R11 2.05382 0.00001 0.00000 0.00004 0.00004 2.05386 R12 2.06146 0.00001 0.00000 0.00004 0.00004 2.06150 R13 2.06762 0.00001 0.00000 0.00004 0.00004 2.06766 R14 2.06762 0.00001 0.00000 0.00004 0.00004 2.06766 A1 1.96997 -0.00001 0.00000 -0.00014 -0.00014 1.96982 A2 1.93187 -0.00001 0.00000 -0.00006 -0.00006 1.93180 A3 1.93187 -0.00001 0.00000 -0.00006 -0.00006 1.93180 A4 1.88427 0.00002 0.00000 0.00018 0.00018 1.88445 A5 1.88427 0.00002 0.00000 0.00018 0.00018 1.88445 A6 1.85717 -0.00000 0.00000 -0.00007 -0.00007 1.85710 A7 2.00893 0.00007 0.00000 0.00038 0.00038 2.00931 A8 2.15387 -0.00001 0.00000 -0.00011 -0.00011 2.15376 A9 2.12038 -0.00006 0.00000 -0.00027 -0.00027 2.12011 A10 1.95077 -0.00000 0.00000 -0.00005 -0.00005 1.95072 A11 1.93803 0.00001 0.00000 0.00012 0.00012 1.93815 A12 1.93803 0.00001 0.00000 0.00012 0.00012 1.93815 A13 1.88735 -0.00000 0.00000 -0.00004 -0.00004 1.88732 A14 1.88735 -0.00000 0.00000 -0.00004 -0.00004 1.88732 A15 1.85884 -0.00001 0.00000 -0.00012 -0.00012 1.85872 A16 2.20882 0.00004 0.00000 0.00026 0.00026 2.20908 A17 2.04996 -0.00003 0.00000 -0.00022 -0.00022 2.04974 A18 2.02440 -0.00001 0.00000 -0.00003 -0.00003 2.02436 A19 1.93176 -0.00001 0.00000 -0.00005 -0.00005 1.93171 A20 1.95801 0.00002 0.00000 0.00016 0.00016 1.95817 A21 1.95801 0.00002 0.00000 0.00016 0.00016 1.95817 A22 1.87067 -0.00001 0.00000 -0.00013 -0.00013 1.87054 A23 1.87067 -0.00001 0.00000 -0.00013 -0.00013 1.87054 A24 1.86998 -0.00001 0.00000 -0.00004 -0.00004 1.86994 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02742 0.00001 0.00000 0.00008 0.00008 -1.02734 D4 2.11417 0.00001 0.00000 0.00008 0.00008 2.11426 D5 1.02742 -0.00001 0.00000 -0.00008 -0.00008 1.02734 D6 -2.11417 -0.00001 0.00000 -0.00008 -0.00008 -2.11426 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.03237 -0.00000 0.00000 -0.00000 -0.00000 -1.03237 D9 1.03237 0.00000 0.00000 0.00000 0.00000 1.03237 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10922 -0.00000 0.00000 -0.00000 -0.00000 2.10922 D12 -2.10922 0.00000 0.00000 0.00000 0.00000 -2.10922 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.05303 -0.00001 0.00000 -0.00009 -0.00009 -1.05312 D19 1.05303 0.00001 0.00000 0.00009 0.00009 1.05312 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 2.08856 -0.00001 0.00000 -0.00009 -0.00009 2.08848 D22 -2.08856 0.00001 0.00000 0.00009 0.00009 -2.08848 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-5.101957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.506 -DE/DX = 0.0 ! ! R6 R(2,7) 1.335 -DE/DX = 0.0 ! ! R7 R(3,4) 1.091 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0957 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5091 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0868 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0941 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.8707 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6878 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6878 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.9607 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9607 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1033 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 123.4078 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.4889 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 111.7708 -DE/DX = 0.0 ! ! A11 A(2,3,5) 111.041 -DE/DX = 0.0 ! ! A12 A(2,3,6) 111.041 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.1373 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.1373 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.5038 -DE/DX = 0.0 ! ! A16 A(2,7,8) 126.5563 -DE/DX = 0.0 ! ! A17 A(2,7,12) 117.4542 -DE/DX = 0.0 ! ! A18 A(8,7,12) 115.9895 -DE/DX = 0.0 ! ! A19 A(7,8,9) 110.682 -DE/DX = 0.0 ! ! A20 A(7,8,10) 112.1859 -DE/DX = 0.0 ! ! A21 A(7,8,11) 112.1859 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.1814 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.1814 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.1421 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -58.8667 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 121.1333 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 58.8667 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -121.1333 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -59.1504 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 59.1504 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 120.8496 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -120.8496 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 180.0 -DE/DX = 0.0 ! ! D18 D(2,7,8,10) -60.334 -DE/DX = 0.0 ! ! D19 D(2,7,8,11) 60.334 -DE/DX = 0.0 ! ! D20 D(12,7,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(12,7,8,10) 119.666 -DE/DX = 0.0 ! ! D22 D(12,7,8,11) -119.666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107709D+00 0.273770D+00 0.913198D+00 x 0.409555D-01 0.104099D+00 0.347236D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.996191D-01 -0.253206D+00 -0.844606D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.636557D+02 0.943280D+01 0.104954D+02 aniso 0.272329D+02 0.403550D+01 0.449010D+01 xx 0.790886D+02 0.117197D+02 0.130399D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.490117D+02 0.726278D+01 0.808093D+01 zx -0.453752D+01 -0.672390D+00 -0.748135D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.628667D+02 0.931589D+01 0.103653D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.21466572 -0.00000000 0.07293354 6 1.06652303 0.00000000 -2.64144370 6 3.88688051 0.00000000 -3.02175790 1 4.38883829 0.00000000 -5.02145723 1 4.75608552 1.65916091 -2.13899200 1 4.75608552 -1.65916091 -2.13899200 6 -0.52691033 0.00000000 -4.59736662 6 -3.37576620 0.00000000 -4.46738196 1 -4.19098110 0.00000000 -6.36079997 1 -4.11252351 -1.66359474 -3.48519204 1 -4.11252351 1.66359474 -3.48519204 1 0.28800379 0.00000000 -6.48259239 1 -1.83475589 -0.00000000 0.26836561 1 0.95119011 -1.65803033 1.07072234 1 0.95119011 1.65803033 1.07072234 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107709D+00 0.273770D+00 0.913198D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107709D+00 0.273770D+00 0.913198D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.636557D+02 0.943280D+01 0.104954D+02 aniso 0.272329D+02 0.403550D+01 0.449010D+01 xx 0.735517D+02 0.108992D+02 0.121270D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.490117D+02 0.726278D+01 0.808093D+01 zx 0.893031D+01 0.132334D+01 0.147241D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.684037D+02 0.101364D+02 0.112782D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\25-Dec- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H10 UW Bootcamp 2-methyl-2-butene\\0,1\C,0.1197390168,0 .,0.0074981319\C,-0.0095102263,0.,1.5074003876\C,1.2943305705,0.,2.261 0353223\H,1.1376340887,0.,3.3407482355\H,1.8973706767,-0.8779901411,2. 0038808112\H,1.8973706767,0.8779901411,2.0038808112\C,-1.1829441385,0. 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,-0.00001468,0.00000325,-0.00000545\\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 22 minutes 21.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 52.5 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:05:23 2021.