Entering Link 1 = C:\G09W\l1.exe PID= 3908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\boathighfreqfchk.chk ------------------------- # opt freq b3lyp/6-31g(d) ------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ boathighfreq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20632 1.07005 0.17836 C 0. 1.38979 -0.41391 C -1.20632 1.07005 0.17836 C -1.20632 -1.07005 0.17836 C 0. -1.38979 -0.41391 C 1.20632 -1.07005 0.17836 H 2.12383 1.27616 -0.34033 H 0. 1.56694 -1.47561 H 0. -1.56694 -1.47561 H 1.28102 -1.09615 1.24972 H 2.12383 -1.27616 -0.34033 H 1.28102 1.09615 1.24972 H -2.12383 1.27616 -0.34033 H -1.28102 1.09615 1.24972 H -1.28102 -1.09615 1.24972 H -2.12383 -1.27616 -0.34033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.1401 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,10) 2.4178 estimate D2E/DX2 ! ! R5 R(1,11) 2.5721 estimate D2E/DX2 ! ! R6 R(1,12) 1.0743 estimate D2E/DX2 ! ! R7 R(2,3) 1.3814 estimate D2E/DX2 ! ! R8 R(2,5) 2.7796 estimate D2E/DX2 ! ! R9 R(2,8) 1.0764 estimate D2E/DX2 ! ! R10 R(3,4) 2.1401 estimate D2E/DX2 ! ! R11 R(3,13) 1.0739 estimate D2E/DX2 ! ! R12 R(3,14) 1.0743 estimate D2E/DX2 ! ! R13 R(3,15) 2.4178 estimate D2E/DX2 ! ! R14 R(3,16) 2.5721 estimate D2E/DX2 ! ! R15 R(4,5) 1.3814 estimate D2E/DX2 ! ! R16 R(4,13) 2.5721 estimate D2E/DX2 ! ! R17 R(4,14) 2.4178 estimate D2E/DX2 ! ! R18 R(4,15) 1.0743 estimate D2E/DX2 ! ! R19 R(4,16) 1.0739 estimate D2E/DX2 ! ! R20 R(5,6) 1.3814 estimate D2E/DX2 ! ! R21 R(5,9) 1.0764 estimate D2E/DX2 ! ! R22 R(6,7) 2.5721 estimate D2E/DX2 ! ! R23 R(6,10) 1.0743 estimate D2E/DX2 ! ! R24 R(6,11) 1.0739 estimate D2E/DX2 ! ! R25 R(6,12) 2.4178 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.6415 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.8607 estimate D2E/DX2 ! ! A3 A(7,1,12) 114.6832 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6814 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4516 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4516 estimate D2E/DX2 ! ! A7 A(2,3,13) 119.6415 estimate D2E/DX2 ! ! A8 A(2,3,14) 118.8607 estimate D2E/DX2 ! ! A9 A(13,3,14) 114.6832 estimate D2E/DX2 ! ! A10 A(5,4,15) 118.8607 estimate D2E/DX2 ! ! A11 A(5,4,16) 119.6415 estimate D2E/DX2 ! ! A12 A(15,4,16) 114.6832 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6814 estimate D2E/DX2 ! ! A14 A(4,5,9) 117.4516 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.4516 estimate D2E/DX2 ! ! A16 A(5,6,10) 118.8607 estimate D2E/DX2 ! ! A17 A(5,6,11) 119.6415 estimate D2E/DX2 ! ! A18 A(10,6,11) 114.6832 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 176.0051 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 17.4016 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -34.4265 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 166.97 estimate D2E/DX2 ! ! D5 D(1,2,3,13) -176.0051 estimate D2E/DX2 ! ! D6 D(1,2,3,14) 34.4265 estimate D2E/DX2 ! ! D7 D(8,2,3,13) -17.4016 estimate D2E/DX2 ! ! D8 D(8,2,3,14) -166.97 estimate D2E/DX2 ! ! D9 D(15,4,5,6) -34.4265 estimate D2E/DX2 ! ! D10 D(15,4,5,9) 166.97 estimate D2E/DX2 ! ! D11 D(16,4,5,6) 176.0051 estimate D2E/DX2 ! ! D12 D(16,4,5,9) 17.4016 estimate D2E/DX2 ! ! D13 D(4,5,6,10) 34.4265 estimate D2E/DX2 ! ! D14 D(4,5,6,11) -176.0051 estimate D2E/DX2 ! ! D15 D(9,5,6,10) -166.97 estimate D2E/DX2 ! ! D16 D(9,5,6,11) -17.4016 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206322 1.070050 0.178359 2 6 0 0.000000 1.389787 -0.413913 3 6 0 -1.206322 1.070050 0.178359 4 6 0 -1.206322 -1.070050 0.178359 5 6 0 0.000000 -1.389787 -0.413913 6 6 0 1.206322 -1.070050 0.178359 7 1 0 2.123833 1.276163 -0.340327 8 1 0 0.000000 1.566938 -1.475608 9 1 0 0.000000 -1.566938 -1.475608 10 1 0 1.281015 -1.096145 1.249717 11 1 0 2.123833 -1.276163 -0.340327 12 1 0 1.281015 1.096145 1.249717 13 1 0 -2.123833 1.276163 -0.340327 14 1 0 -1.281015 1.096145 1.249717 15 1 0 -1.281015 -1.096145 1.249717 16 1 0 -2.123833 -1.276163 -0.340327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 C 2.412644 1.381387 0.000000 4 C 3.225039 2.802998 2.140100 0.000000 5 C 2.802998 2.779574 2.802998 1.381387 0.000000 6 C 2.140100 2.802998 3.225039 2.412644 1.381387 7 H 1.073939 2.128143 3.376603 4.106541 3.409307 8 H 2.106589 1.076373 2.106589 3.338342 3.141563 9 H 3.338342 3.141563 3.338342 2.106589 1.076373 10 H 2.417806 3.254001 3.468004 2.708382 2.120116 11 H 2.572076 3.409307 4.106541 3.376603 2.128143 12 H 1.074276 2.120116 2.708382 3.468004 3.254001 13 H 3.376603 2.128143 1.073939 2.572076 3.409307 14 H 2.708382 2.120116 1.074276 2.417806 3.254001 15 H 3.468004 3.254001 2.417806 1.074276 2.120116 16 H 4.106541 3.409307 2.572076 1.073939 2.128143 6 7 8 9 10 6 C 0.000000 7 H 2.572076 0.000000 8 H 3.338342 2.425712 0.000000 9 H 2.106589 3.725957 3.133876 0.000000 10 H 1.074276 2.977655 4.020001 3.047957 0.000000 11 H 1.073939 2.552326 3.725957 2.425712 1.808587 12 H 2.417806 1.808587 3.047957 4.020001 2.192290 13 H 4.106541 4.247666 2.425712 3.725957 4.443993 14 H 3.468004 3.762132 3.047957 4.020001 3.371963 15 H 2.708382 4.443993 4.020001 3.047957 2.562030 16 H 3.376603 4.955505 3.725957 2.425712 3.762132 11 12 13 14 15 11 H 0.000000 12 H 2.977655 0.000000 13 H 4.955505 3.762132 0.000000 14 H 4.443993 2.562030 1.808587 0.000000 15 H 3.762132 3.371963 2.977655 2.192290 0.000000 16 H 4.247666 4.443993 2.552326 2.977655 1.808587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206322 1.070050 0.178359 2 6 0 0.000000 1.389787 -0.413913 3 6 0 -1.206322 1.070050 0.178359 4 6 0 -1.206322 -1.070050 0.178359 5 6 0 0.000000 -1.389787 -0.413913 6 6 0 1.206322 -1.070050 0.178359 7 1 0 2.123833 1.276163 -0.340327 8 1 0 0.000000 1.566938 -1.475608 9 1 0 0.000000 -1.566938 -1.475608 10 1 0 1.281015 -1.096145 1.249717 11 1 0 2.123833 -1.276163 -0.340327 12 1 0 1.281015 1.096145 1.249717 13 1 0 -2.123833 1.276163 -0.340327 14 1 0 -1.281015 1.096145 1.249717 15 1 0 -1.281015 -1.096145 1.249717 16 1 0 -2.123833 -1.276163 -0.340327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352151 3.7585934 2.3802249 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8339564673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=19750711. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540469330 A.U. after 12 cycles Convg = 0.3455D-08 -V/T = 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80360 -0.75962 -0.69098 -0.63895 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48258 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39944 -0.38162 -0.37375 -0.35302 -0.34429 Alpha occ. eigenvalues -- -0.33461 -0.23461 -0.20695 Alpha virt. eigenvalues -- 0.00098 0.02218 0.09751 0.11803 0.13195 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17899 0.18953 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23940 0.24199 0.26938 0.33068 Alpha virt. eigenvalues -- 0.36955 0.41464 0.48176 0.50552 0.54228 Alpha virt. eigenvalues -- 0.55707 0.55980 0.57932 0.61234 0.62067 Alpha virt. eigenvalues -- 0.64046 0.64995 0.67849 0.72208 0.74155 Alpha virt. eigenvalues -- 0.78735 0.80569 0.84662 0.86294 0.88312 Alpha virt. eigenvalues -- 0.88542 0.89228 0.90477 0.91756 0.93643 Alpha virt. eigenvalues -- 0.95241 0.96984 0.99361 1.02550 1.13151 Alpha virt. eigenvalues -- 1.15347 1.22146 1.24560 1.29272 1.42465 Alpha virt. eigenvalues -- 1.52181 1.55519 1.56350 1.63375 1.66399 Alpha virt. eigenvalues -- 1.73487 1.77614 1.82348 1.86830 1.91865 Alpha virt. eigenvalues -- 1.97178 2.03276 2.05904 2.07540 2.10057 Alpha virt. eigenvalues -- 2.10207 2.17876 2.19785 2.27057 2.27211 Alpha virt. eigenvalues -- 2.32444 2.33692 2.38865 2.52133 2.53130 Alpha virt. eigenvalues -- 2.59519 2.61013 2.77425 2.82980 2.87299 Alpha virt. eigenvalues -- 2.92571 4.14232 4.27744 4.31849 4.40357 Alpha virt. eigenvalues -- 4.43179 4.54728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096512 0.575919 -0.041940 -0.025135 -0.029063 0.108834 2 C 0.575919 4.717876 0.575919 -0.029063 -0.050063 -0.029063 3 C -0.041940 0.575919 5.096512 0.108834 -0.029063 -0.025135 4 C -0.025135 -0.029063 0.108834 5.096512 0.575919 -0.041940 5 C -0.029063 -0.050063 -0.029063 0.575919 4.717876 0.575919 6 C 0.108834 -0.029063 -0.025135 -0.041940 0.575919 5.096512 7 H 0.366576 -0.025944 0.005722 0.000257 0.000407 -0.008861 8 H -0.056219 0.380615 -0.056219 0.000435 -0.001401 0.000435 9 H 0.000435 -0.001401 0.000435 -0.056219 0.380615 -0.056219 10 H -0.014687 -0.001677 0.001409 -0.009741 -0.035278 0.372689 11 H -0.008861 0.000407 0.000257 0.005722 -0.025944 0.366576 12 H 0.372689 -0.035278 -0.009741 0.001409 -0.001677 -0.014687 13 H 0.005722 -0.025944 0.366576 -0.008861 0.000407 0.000257 14 H -0.009741 -0.035278 0.372689 -0.014687 -0.001677 0.001409 15 H 0.001409 -0.001677 -0.014687 0.372689 -0.035278 -0.009741 16 H 0.000257 0.000407 -0.008861 0.366576 -0.025944 0.005722 7 8 9 10 11 12 1 C 0.366576 -0.056219 0.000435 -0.014687 -0.008861 0.372689 2 C -0.025944 0.380615 -0.001401 -0.001677 0.000407 -0.035278 3 C 0.005722 -0.056219 0.000435 0.001409 0.000257 -0.009741 4 C 0.000257 0.000435 -0.056219 -0.009741 0.005722 0.001409 5 C 0.000407 -0.001401 0.380615 -0.035278 -0.025944 -0.001677 6 C -0.008861 0.000435 -0.056219 0.372689 0.366576 -0.014687 7 H 0.567319 -0.007527 0.000077 0.001114 -0.002165 -0.042047 8 H -0.007527 0.619686 -0.000457 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000457 0.619686 0.006186 -0.007527 -0.000072 10 H 0.001114 -0.000072 0.006186 0.574893 -0.042047 -0.005134 11 H -0.002165 0.000077 -0.007527 -0.042047 0.567319 0.001114 12 H -0.042047 0.006186 -0.000072 -0.005134 0.001114 0.574893 13 H -0.000240 -0.007527 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006186 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006186 0.005327 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007527 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009741 0.001409 0.000257 2 C -0.025944 -0.035278 -0.001677 0.000407 3 C 0.366576 0.372689 -0.014687 -0.008861 4 C -0.008861 -0.014687 0.372689 0.366576 5 C 0.000407 -0.001677 -0.035278 -0.025944 6 C 0.000257 0.001409 -0.009741 0.005722 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007527 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007527 10 H -0.000011 -0.000226 0.005327 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005327 -0.000226 -0.000011 13 H 0.567319 -0.042047 0.001114 -0.002165 14 H -0.042047 0.574893 -0.005134 0.001114 15 H 0.001114 -0.005134 0.574893 -0.042047 16 H -0.002165 0.001114 -0.042047 0.567319 Mulliken atomic charges: 1 1 C -0.342709 2 C -0.015753 3 C -0.342709 4 C -0.342709 5 C -0.015753 6 C -0.342709 7 H 0.145378 8 H 0.115796 9 H 0.115796 10 H 0.147309 11 H 0.145378 12 H 0.147309 13 H 0.145378 14 H 0.147309 15 H 0.147309 16 H 0.145378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050022 2 C 0.100043 3 C -0.050022 4 C -0.050022 5 C 0.100043 6 C -0.050022 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.5424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5368 YY= -42.6472 ZZ= -35.4731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3489 YY= -4.7615 ZZ= 2.4126 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1649 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5942 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1643 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9647 YYYY= -413.3687 ZZZZ= -93.7885 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8644 XXZZ= -68.7193 YYZZ= -75.5348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288339564673D+02 E-N=-1.000087916103D+03 KE= 2.325256578560D+02 Symmetry A1 KE= 7.476289273976D+01 Symmetry A2 KE= 3.991034303603D+01 Symmetry B1 KE= 4.140512482458D+01 Symmetry B2 KE= 7.644729725564D+01 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 0.002162847 -0.002447927 -0.001122061 2 6 0.000000000 0.009525711 0.002221049 3 6 -0.002162847 -0.002447927 -0.001122061 4 6 -0.002162847 0.002447927 -0.001122061 5 6 0.000000000 -0.009525711 0.002221049 6 6 0.002162847 0.002447927 -0.001122061 7 1 0.008252629 0.002867515 -0.003796999 8 1 0.000000000 0.001043221 -0.010224809 9 1 0.000000000 -0.001043221 -0.010224809 10 1 0.001030671 -0.000747387 0.008920940 11 1 0.008252629 -0.002867515 -0.003796999 12 1 0.001030671 0.000747387 0.008920940 13 1 -0.008252629 0.002867515 -0.003796999 14 1 -0.001030671 0.000747387 0.008920940 15 1 -0.001030671 -0.000747387 0.008920940 16 1 -0.008252629 -0.002867515 -0.003796999 ------------------------------------------------------------------- Cartesian Forces: Max 0.010224809 RMS 0.004869400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012376069 RMS 0.004968355 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01892 0.02157 0.02169 0.02173 0.02312 Eigenvalues --- 0.02328 0.02335 0.02350 0.02488 0.02511 Eigenvalues --- 0.02519 0.02628 0.02775 0.03244 0.04065 Eigenvalues --- 0.04146 0.13681 0.13798 0.14137 0.15456 Eigenvalues --- 0.15529 0.15812 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.18195 0.18533 0.33576 0.34178 Eigenvalues --- 0.34878 0.35558 0.36192 0.36436 0.36436 Eigenvalues --- 0.36695 0.36700 0.36737 0.46046 0.48292 Eigenvalues --- 0.48693 0.488501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59265359D-03 EMin= 1.89211309D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03147660 RMS(Int)= 0.00026846 Iteration 2 RMS(Cart)= 0.00027946 RMS(Int)= 0.00007834 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007834 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.01238 0.00000 0.02537 0.02541 2.63585 R2 4.04420 -0.00168 0.00000 0.02936 0.02955 4.07375 R3 2.02945 0.00810 0.00000 0.02327 0.02325 2.05270 R4 4.56899 0.00084 0.00000 0.00122 0.00115 4.57014 R5 4.86052 0.00232 0.00000 0.05732 0.05736 4.91788 R6 2.03009 0.00860 0.00000 0.02414 0.02418 2.05426 R7 2.61044 0.01238 0.00000 0.02537 0.02541 2.63585 R8 5.25263 0.00483 0.00000 0.12841 0.12812 5.38075 R9 2.03405 0.01026 0.00000 0.02780 0.02780 2.06185 R10 4.04420 -0.00168 0.00000 0.02936 0.02955 4.07375 R11 2.02945 0.00810 0.00000 0.02327 0.02325 2.05270 R12 2.03009 0.00860 0.00000 0.02414 0.02418 2.05426 R13 4.56899 0.00084 0.00000 0.00122 0.00115 4.57014 R14 4.86052 0.00232 0.00000 0.05732 0.05736 4.91788 R15 2.61044 0.01238 0.00000 0.02537 0.02541 2.63585 R16 4.86052 0.00232 0.00000 0.05732 0.05736 4.91788 R17 4.56899 0.00084 0.00000 0.00122 0.00115 4.57014 R18 2.03009 0.00860 0.00000 0.02414 0.02418 2.05426 R19 2.02945 0.00810 0.00000 0.02327 0.02325 2.05270 R20 2.61044 0.01238 0.00000 0.02537 0.02541 2.63585 R21 2.03405 0.01026 0.00000 0.02780 0.02780 2.06185 R22 4.86052 0.00232 0.00000 0.05732 0.05736 4.91788 R23 2.03009 0.00860 0.00000 0.02414 0.02418 2.05426 R24 2.02945 0.00810 0.00000 0.02327 0.02325 2.05270 R25 4.56899 0.00084 0.00000 0.00122 0.00115 4.57014 A1 2.08814 0.00128 0.00000 0.00339 0.00340 2.09154 A2 2.07451 0.00014 0.00000 -0.00223 -0.00228 2.07223 A3 2.00160 -0.00088 0.00000 -0.00611 -0.00613 1.99547 A4 2.12374 0.00139 0.00000 0.00481 0.00458 2.12832 A5 2.04992 -0.00080 0.00000 -0.00645 -0.00648 2.04343 A6 2.04992 -0.00080 0.00000 -0.00645 -0.00648 2.04343 A7 2.08814 0.00128 0.00000 0.00339 0.00340 2.09154 A8 2.07451 0.00014 0.00000 -0.00223 -0.00228 2.07223 A9 2.00160 -0.00088 0.00000 -0.00611 -0.00613 1.99547 A10 2.07451 0.00014 0.00000 -0.00223 -0.00228 2.07223 A11 2.08814 0.00128 0.00000 0.00339 0.00340 2.09154 A12 2.00160 -0.00088 0.00000 -0.00611 -0.00613 1.99547 A13 2.12374 0.00139 0.00000 0.00481 0.00458 2.12832 A14 2.04992 -0.00080 0.00000 -0.00645 -0.00648 2.04343 A15 2.04992 -0.00080 0.00000 -0.00645 -0.00648 2.04343 A16 2.07451 0.00014 0.00000 -0.00223 -0.00228 2.07223 A17 2.08814 0.00128 0.00000 0.00339 0.00340 2.09154 A18 2.00160 -0.00088 0.00000 -0.00611 -0.00613 1.99547 D1 3.07187 -0.00099 0.00000 -0.01210 -0.01217 3.05970 D2 0.30372 -0.00019 0.00000 0.01370 0.01370 0.31742 D3 -0.60086 -0.00013 0.00000 -0.02413 -0.02422 -0.62507 D4 2.91418 0.00067 0.00000 0.00167 0.00166 2.91584 D5 -3.07187 0.00099 0.00000 0.01210 0.01217 -3.05970 D6 0.60086 0.00013 0.00000 0.02413 0.02422 0.62507 D7 -0.30372 0.00019 0.00000 -0.01370 -0.01370 -0.31742 D8 -2.91418 -0.00067 0.00000 -0.00167 -0.00166 -2.91584 D9 -0.60086 -0.00013 0.00000 -0.02413 -0.02422 -0.62507 D10 2.91418 0.00067 0.00000 0.00167 0.00166 2.91584 D11 3.07187 -0.00099 0.00000 -0.01210 -0.01217 3.05970 D12 0.30372 -0.00019 0.00000 0.01370 0.01370 0.31742 D13 0.60086 0.00013 0.00000 0.02413 0.02422 0.62507 D14 -3.07187 0.00099 0.00000 0.01210 0.01217 -3.05970 D15 -2.91418 -0.00067 0.00000 -0.00167 -0.00166 -2.91584 D16 -0.30372 0.00019 0.00000 -0.01370 -0.01370 -0.31742 Item Value Threshold Converged? Maximum Force 0.012376 0.000450 NO RMS Force 0.004968 0.000300 NO Maximum Displacement 0.104097 0.001800 NO RMS Displacement 0.031507 0.001200 NO Predicted change in Energy=-2.395474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219616 1.077869 0.174273 2 6 0 0.000000 1.423686 -0.407537 3 6 0 -1.219616 1.077869 0.174273 4 6 0 -1.219616 -1.077869 0.174273 5 6 0 0.000000 -1.423686 -0.407537 6 6 0 1.219616 -1.077869 0.174273 7 1 0 2.147849 1.297170 -0.345545 8 1 0 0.000000 1.622024 -1.480443 9 1 0 0.000000 -1.622024 -1.480443 10 1 0 1.301425 -1.082461 1.258250 11 1 0 2.147849 -1.297170 -0.345545 12 1 0 1.301425 1.082461 1.258250 13 1 0 -2.147849 1.297170 -0.345545 14 1 0 -1.301425 1.082461 1.258250 15 1 0 -1.301425 -1.082461 1.258250 16 1 0 -2.147849 -1.297170 -0.345545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394832 0.000000 3 C 2.439233 1.394832 0.000000 4 C 3.255313 2.843192 2.155737 0.000000 5 C 2.843192 2.847371 2.843192 1.394832 0.000000 6 C 2.155737 2.843192 3.255313 2.439233 1.394832 7 H 1.086241 2.152465 3.414400 4.153414 3.467010 8 H 2.126418 1.091084 2.126418 3.393371 3.229160 9 H 3.393371 3.229160 3.393371 2.126418 1.091084 10 H 2.418413 3.278616 3.492518 2.744208 2.141258 11 H 2.602429 3.467010 4.153414 3.414400 2.152465 12 H 1.087069 2.141258 2.744208 3.492518 3.278616 13 H 3.414400 2.152465 1.086241 2.602429 3.467010 14 H 2.744208 2.141258 1.087069 2.418413 3.278616 15 H 3.492518 3.278616 2.418413 1.087069 2.141258 16 H 4.153414 3.467010 2.602429 1.086241 2.152465 6 7 8 9 10 6 C 0.000000 7 H 2.602429 0.000000 8 H 3.393371 2.450873 0.000000 9 H 2.126418 3.797755 3.244047 0.000000 10 H 1.087069 2.991862 4.063051 3.079816 0.000000 11 H 1.086241 2.594341 3.797755 2.450873 1.826113 12 H 2.418413 1.826113 3.079816 4.063051 2.164923 13 H 4.153414 4.295699 2.450873 3.797755 4.486903 14 H 3.492518 3.809954 3.079816 4.063051 3.385516 15 H 2.744208 4.486903 4.063051 3.079816 2.602850 16 H 3.414400 5.018330 3.797755 2.450873 3.809954 11 12 13 14 15 11 H 0.000000 12 H 2.991862 0.000000 13 H 5.018330 3.809954 0.000000 14 H 4.486903 2.602850 1.826113 0.000000 15 H 3.809954 3.385516 2.991862 2.164923 0.000000 16 H 4.295699 4.486903 2.594341 2.991862 1.826113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219616 1.077869 0.174663 2 6 0 0.000000 1.423686 -0.407147 3 6 0 -1.219616 1.077869 0.174663 4 6 0 -1.219616 -1.077869 0.174663 5 6 0 0.000000 -1.423686 -0.407147 6 6 0 1.219616 -1.077869 0.174663 7 1 0 2.147849 1.297170 -0.345155 8 1 0 0.000000 1.622024 -1.480052 9 1 0 0.000000 -1.622024 -1.480052 10 1 0 1.301425 -1.082461 1.258640 11 1 0 2.147849 -1.297170 -0.345155 12 1 0 1.301425 1.082461 1.258640 13 1 0 -2.147849 1.297170 -0.345155 14 1 0 -1.301425 1.082461 1.258640 15 1 0 -1.301425 -1.082461 1.258640 16 1 0 -2.147849 -1.297170 -0.345155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4510119 3.6637478 2.3177733 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2997345232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751295. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542764597 A.U. after 11 cycles Convg = 0.6343D-08 -V/T = 2.0101 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 -0.000863816 0.000417691 0.000841933 2 6 0.000000000 0.000717424 -0.000646928 3 6 0.000863816 0.000417691 0.000841933 4 6 0.000863816 -0.000417691 0.000841933 5 6 0.000000000 -0.000717424 -0.000646928 6 6 -0.000863816 -0.000417691 0.000841933 7 1 0.000271719 0.001134431 -0.000193329 8 1 0.000000000 -0.000226603 -0.000139460 9 1 0.000000000 0.000226603 -0.000139460 10 1 0.000153190 -0.001258819 -0.000255410 11 1 0.000271719 -0.001134431 -0.000193329 12 1 0.000153190 0.001258819 -0.000255410 13 1 -0.000271719 0.001134431 -0.000193329 14 1 -0.000153190 0.001258819 -0.000255410 15 1 -0.000153190 -0.001258819 -0.000255410 16 1 -0.000271719 -0.001134431 -0.000193329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258819 RMS 0.000658468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001129669 RMS 0.000483302 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-03 DEPred=-2.40D-03 R= 9.58D-01 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2987D-01 Trust test= 9.58D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01892 0.02118 0.02174 0.02175 0.02312 Eigenvalues --- 0.02328 0.02335 0.02364 0.02462 0.02520 Eigenvalues --- 0.02530 0.02679 0.02801 0.03278 0.04092 Eigenvalues --- 0.04234 0.13345 0.13583 0.13754 0.15392 Eigenvalues --- 0.15471 0.15789 0.15853 0.16000 0.16000 Eigenvalues --- 0.16000 0.18173 0.18411 0.33689 0.34278 Eigenvalues --- 0.34593 0.35590 0.36236 0.36436 0.36695 Eigenvalues --- 0.36699 0.36737 0.37602 0.46111 0.48423 Eigenvalues --- 0.48675 0.488501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81605737D-04 EMin= 1.89211309D-02 Quartic linear search produced a step of 0.01289. Iteration 1 RMS(Cart)= 0.01517309 RMS(Int)= 0.00014208 Iteration 2 RMS(Cart)= 0.00013888 RMS(Int)= 0.00005758 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005758 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 -0.00012 0.00033 0.00143 0.00177 2.63762 R2 4.07375 0.00017 0.00038 0.01017 0.01059 4.08434 R3 2.05270 0.00022 0.00030 0.00231 0.00260 2.05530 R4 4.57014 0.00113 0.00001 0.04559 0.04559 4.61573 R5 4.91788 0.00057 0.00074 0.02736 0.02812 4.94600 R6 2.05426 -0.00075 0.00031 -0.00040 -0.00008 2.05418 R7 2.63585 -0.00012 0.00033 0.00143 0.00177 2.63762 R8 5.38075 -0.00034 0.00165 -0.00897 -0.00739 5.37336 R9 2.06185 0.00010 0.00036 0.00208 0.00244 2.06429 R10 4.07375 0.00017 0.00038 0.01017 0.01059 4.08434 R11 2.05270 0.00022 0.00030 0.00231 0.00260 2.05530 R12 2.05426 -0.00075 0.00031 -0.00040 -0.00008 2.05418 R13 4.57014 0.00113 0.00001 0.04559 0.04559 4.61573 R14 4.91788 0.00057 0.00074 0.02736 0.02812 4.94600 R15 2.63585 -0.00012 0.00033 0.00143 0.00177 2.63762 R16 4.91788 0.00057 0.00074 0.02736 0.02812 4.94600 R17 4.57014 0.00113 0.00001 0.04559 0.04559 4.61573 R18 2.05426 -0.00075 0.00031 -0.00040 -0.00008 2.05418 R19 2.05270 0.00022 0.00030 0.00231 0.00260 2.05530 R20 2.63585 -0.00012 0.00033 0.00143 0.00177 2.63762 R21 2.06185 0.00010 0.00036 0.00208 0.00244 2.06429 R22 4.91788 0.00057 0.00074 0.02736 0.02812 4.94600 R23 2.05426 -0.00075 0.00031 -0.00040 -0.00008 2.05418 R24 2.05270 0.00022 0.00030 0.00231 0.00260 2.05530 R25 4.57014 0.00113 0.00001 0.04559 0.04559 4.61573 A1 2.09154 -0.00056 0.00004 -0.00681 -0.00687 2.08468 A2 2.07223 0.00019 -0.00003 -0.00221 -0.00236 2.06988 A3 1.99547 0.00000 -0.00008 -0.00387 -0.00408 1.99139 A4 2.12832 -0.00060 0.00006 -0.00239 -0.00237 2.12595 A5 2.04343 0.00027 -0.00008 0.00056 0.00049 2.04393 A6 2.04343 0.00027 -0.00008 0.00056 0.00049 2.04393 A7 2.09154 -0.00056 0.00004 -0.00681 -0.00687 2.08468 A8 2.07223 0.00019 -0.00003 -0.00221 -0.00236 2.06988 A9 1.99547 0.00000 -0.00008 -0.00387 -0.00408 1.99139 A10 2.07223 0.00019 -0.00003 -0.00221 -0.00236 2.06988 A11 2.09154 -0.00056 0.00004 -0.00681 -0.00687 2.08468 A12 1.99547 0.00000 -0.00008 -0.00387 -0.00408 1.99139 A13 2.12832 -0.00060 0.00006 -0.00239 -0.00237 2.12595 A14 2.04343 0.00027 -0.00008 0.00056 0.00049 2.04393 A15 2.04343 0.00027 -0.00008 0.00056 0.00049 2.04393 A16 2.07223 0.00019 -0.00003 -0.00221 -0.00236 2.06988 A17 2.09154 -0.00056 0.00004 -0.00681 -0.00687 2.08468 A18 1.99547 0.00000 -0.00008 -0.00387 -0.00408 1.99139 D1 3.05970 0.00042 -0.00016 0.01621 0.01600 3.07569 D2 0.31742 0.00050 0.00018 0.01957 0.01972 0.33714 D3 -0.62507 -0.00030 -0.00031 -0.01091 -0.01122 -0.63629 D4 2.91584 -0.00022 0.00002 -0.00755 -0.00750 2.90834 D5 -3.05970 -0.00042 0.00016 -0.01621 -0.01600 -3.07569 D6 0.62507 0.00030 0.00031 0.01091 0.01122 0.63629 D7 -0.31742 -0.00050 -0.00018 -0.01957 -0.01972 -0.33714 D8 -2.91584 0.00022 -0.00002 0.00755 0.00750 -2.90834 D9 -0.62507 -0.00030 -0.00031 -0.01091 -0.01122 -0.63629 D10 2.91584 -0.00022 0.00002 -0.00755 -0.00750 2.90834 D11 3.05970 0.00042 -0.00016 0.01621 0.01600 3.07569 D12 0.31742 0.00050 0.00018 0.01957 0.01972 0.33714 D13 0.62507 0.00030 0.00031 0.01091 0.01122 0.63629 D14 -3.05970 -0.00042 0.00016 -0.01621 -0.01600 -3.07569 D15 -2.91584 0.00022 -0.00002 0.00755 0.00750 -2.90834 D16 -0.31742 -0.00050 -0.00018 -0.01957 -0.01972 -0.33714 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.046008 0.001800 NO RMS Displacement 0.015219 0.001200 NO Predicted change in Energy=-1.928406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219631 1.080670 0.176256 2 6 0 0.000000 1.421730 -0.410554 3 6 0 -1.219631 1.080670 0.176256 4 6 0 -1.219631 -1.080670 0.176256 5 6 0 0.000000 -1.421730 -0.410554 6 6 0 1.219631 -1.080670 0.176256 7 1 0 2.146365 1.311085 -0.344306 8 1 0 0.000000 1.606376 -1.487209 9 1 0 0.000000 -1.606376 -1.487209 10 1 0 1.300958 -1.106808 1.259920 11 1 0 2.146365 -1.311085 -0.344306 12 1 0 1.300958 1.106808 1.259920 13 1 0 -2.146365 1.311085 -0.344306 14 1 0 -1.300958 1.106808 1.259920 15 1 0 -1.300958 -1.106808 1.259920 16 1 0 -2.146365 -1.311085 -0.344306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395768 0.000000 3 C 2.439263 1.395768 0.000000 4 C 3.259048 2.844969 2.161340 0.000000 5 C 2.844969 2.843459 2.844969 1.395768 0.000000 6 C 2.161340 2.844969 3.259048 2.439263 1.395768 7 H 1.087617 2.150236 3.413797 4.161899 3.475564 8 H 2.128610 1.092373 2.128610 3.387452 3.213815 9 H 3.387452 3.213815 3.387452 2.128610 1.092373 10 H 2.442540 3.297951 3.508954 2.743789 2.140596 11 H 2.617310 3.475564 4.161899 3.413797 2.150236 12 H 1.087026 2.140596 2.743789 3.508954 3.297951 13 H 3.413797 2.150236 1.087617 2.617310 3.475564 14 H 2.743789 2.140596 1.087026 2.442540 3.297951 15 H 3.508954 3.297951 2.442540 1.087026 2.140596 16 H 4.161899 3.475564 2.617310 1.087617 2.150236 6 7 8 9 10 6 C 0.000000 7 H 2.617310 0.000000 8 H 3.387452 2.449553 0.000000 9 H 2.128610 3.797985 3.212752 0.000000 10 H 1.087026 3.022327 4.074380 3.080386 0.000000 11 H 1.087617 2.622170 3.797985 2.449553 1.824824 12 H 2.442540 1.824824 3.080386 4.074380 2.213616 13 H 4.161899 4.292730 2.449553 3.797985 4.505972 14 H 3.508954 3.807795 3.080386 4.074380 3.416147 15 H 2.743789 4.505972 4.074380 3.080386 2.601916 16 H 3.413797 5.030239 3.797985 2.449553 3.807795 11 12 13 14 15 11 H 0.000000 12 H 3.022327 0.000000 13 H 5.030239 3.807795 0.000000 14 H 4.505972 2.601916 1.824824 0.000000 15 H 3.807795 3.416147 3.022327 2.213616 0.000000 16 H 4.292730 4.505972 2.622170 3.022327 1.824824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219631 1.080670 0.176440 2 6 0 0.000000 1.421730 -0.410370 3 6 0 -1.219631 1.080670 0.176440 4 6 0 -1.219631 -1.080670 0.176440 5 6 0 0.000000 -1.421730 -0.410370 6 6 0 1.219631 -1.080670 0.176440 7 1 0 2.146365 1.311085 -0.344122 8 1 0 0.000000 1.606376 -1.487025 9 1 0 0.000000 -1.606376 -1.487025 10 1 0 1.300958 -1.106808 1.260104 11 1 0 2.146365 -1.311085 -0.344122 12 1 0 1.300958 1.106808 1.260104 13 1 0 -2.146365 1.311085 -0.344122 14 1 0 -1.300958 1.106808 1.260104 15 1 0 -1.300958 -1.106808 1.260104 16 1 0 -2.146365 -1.311085 -0.344122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463871 3.6488555 2.3136651 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0338050359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751295. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542954054 A.U. after 10 cycles Convg = 0.6138D-08 -V/T = 2.0102 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 -0.000384696 0.001707271 -0.000499999 2 6 0.000000000 -0.000007881 -0.000160415 3 6 0.000384696 0.001707271 -0.000499999 4 6 0.000384696 -0.001707271 -0.000499999 5 6 0.000000000 0.000007881 -0.000160415 6 6 -0.000384696 -0.001707271 -0.000499999 7 1 -0.000175192 0.000025121 0.000087028 8 1 0.000000000 -0.000182889 0.000768157 9 1 0.000000000 0.000182889 0.000768157 10 1 0.000002957 0.000163503 0.000109099 11 1 -0.000175192 -0.000025121 0.000087028 12 1 0.000002957 -0.000163503 0.000109099 13 1 0.000175192 0.000025121 0.000087028 14 1 -0.000002957 -0.000163503 0.000109099 15 1 -0.000002957 0.000163503 0.000109099 16 1 0.000175192 -0.000025121 0.000087028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707271 RMS 0.000556399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000788018 RMS 0.000309077 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-04 DEPred=-1.93D-04 R= 9.82D-01 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7235D-01 Trust test= 9.82D-01 RLast= 1.24D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.01605 0.01892 0.02177 0.02177 0.02312 Eigenvalues --- 0.02326 0.02328 0.02335 0.02495 0.02538 Eigenvalues --- 0.02543 0.02754 0.02846 0.03382 0.04157 Eigenvalues --- 0.05103 0.13406 0.13549 0.13813 0.15379 Eigenvalues --- 0.15461 0.15783 0.15845 0.16000 0.16000 Eigenvalues --- 0.16000 0.18224 0.18683 0.33589 0.34210 Eigenvalues --- 0.35066 0.35546 0.36436 0.36695 0.36700 Eigenvalues --- 0.36737 0.37233 0.37699 0.46153 0.48682 Eigenvalues --- 0.48850 0.504341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44987456D-05. DIIS coeffs: 0.99703 0.00297 Iteration 1 RMS(Cart)= 0.00423514 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ClnCor: largest displacement from symmetrization is 6.62D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63762 -0.00070 -0.00001 -0.00099 -0.00099 2.63663 R2 4.08434 0.00064 -0.00003 0.01527 0.01524 4.09958 R3 2.05530 -0.00035 -0.00001 -0.00029 -0.00030 2.05500 R4 4.61573 0.00004 -0.00014 0.00633 0.00619 4.62193 R5 4.94600 0.00028 -0.00008 0.01546 0.01537 4.96137 R6 2.05418 0.00009 0.00000 0.00044 0.00044 2.05462 R7 2.63762 -0.00070 -0.00001 -0.00099 -0.00099 2.63663 R8 5.37336 0.00050 0.00002 0.01821 0.01823 5.39159 R9 2.06429 -0.00079 -0.00001 -0.00162 -0.00163 2.06266 R10 4.08434 0.00064 -0.00003 0.01527 0.01524 4.09958 R11 2.05530 -0.00035 -0.00001 -0.00029 -0.00030 2.05500 R12 2.05418 0.00009 0.00000 0.00044 0.00044 2.05462 R13 4.61573 0.00004 -0.00014 0.00633 0.00619 4.62193 R14 4.94600 0.00028 -0.00008 0.01546 0.01537 4.96137 R15 2.63762 -0.00070 -0.00001 -0.00099 -0.00099 2.63663 R16 4.94600 0.00028 -0.00008 0.01546 0.01537 4.96137 R17 4.61573 0.00004 -0.00014 0.00633 0.00619 4.62193 R18 2.05418 0.00009 0.00000 0.00044 0.00044 2.05462 R19 2.05530 -0.00035 -0.00001 -0.00029 -0.00030 2.05500 R20 2.63762 -0.00070 -0.00001 -0.00099 -0.00099 2.63663 R21 2.06429 -0.00079 -0.00001 -0.00162 -0.00163 2.06266 R22 4.94600 0.00028 -0.00008 0.01546 0.01537 4.96137 R23 2.05418 0.00009 0.00000 0.00044 0.00044 2.05462 R24 2.05530 -0.00035 -0.00001 -0.00029 -0.00030 2.05500 R25 4.61573 0.00004 -0.00014 0.00633 0.00619 4.62193 A1 2.08468 0.00010 0.00002 0.00013 0.00015 2.08483 A2 2.06988 0.00009 0.00001 0.00089 0.00089 2.07077 A3 1.99139 -0.00002 0.00001 0.00022 0.00023 1.99162 A4 2.12595 0.00010 0.00001 0.00024 0.00024 2.12620 A5 2.04393 -0.00005 0.00000 -0.00018 -0.00019 2.04374 A6 2.04393 -0.00005 0.00000 -0.00018 -0.00019 2.04374 A7 2.08468 0.00010 0.00002 0.00013 0.00015 2.08483 A8 2.06988 0.00009 0.00001 0.00089 0.00089 2.07077 A9 1.99139 -0.00002 0.00001 0.00022 0.00023 1.99162 A10 2.06988 0.00009 0.00001 0.00089 0.00089 2.07077 A11 2.08468 0.00010 0.00002 0.00013 0.00015 2.08483 A12 1.99139 -0.00002 0.00001 0.00022 0.00023 1.99162 A13 2.12595 0.00010 0.00001 0.00024 0.00024 2.12620 A14 2.04393 -0.00005 0.00000 -0.00018 -0.00019 2.04374 A15 2.04393 -0.00005 0.00000 -0.00018 -0.00019 2.04374 A16 2.06988 0.00009 0.00001 0.00089 0.00089 2.07077 A17 2.08468 0.00010 0.00002 0.00013 0.00015 2.08483 A18 1.99139 -0.00002 0.00001 0.00022 0.00023 1.99162 D1 3.07569 -0.00014 -0.00005 0.00025 0.00020 3.07589 D2 0.33714 -0.00014 -0.00006 0.00065 0.00059 0.33773 D3 -0.63629 0.00018 0.00003 0.00266 0.00269 -0.63360 D4 2.90834 0.00018 0.00002 0.00306 0.00309 2.91142 D5 -3.07569 0.00014 0.00005 -0.00025 -0.00020 -3.07589 D6 0.63629 -0.00018 -0.00003 -0.00266 -0.00269 0.63360 D7 -0.33714 0.00014 0.00006 -0.00065 -0.00059 -0.33773 D8 -2.90834 -0.00018 -0.00002 -0.00306 -0.00309 -2.91142 D9 -0.63629 0.00018 0.00003 0.00266 0.00269 -0.63360 D10 2.90834 0.00018 0.00002 0.00306 0.00309 2.91142 D11 3.07569 -0.00014 -0.00005 0.00025 0.00020 3.07589 D12 0.33714 -0.00014 -0.00006 0.00065 0.00059 0.33773 D13 0.63629 -0.00018 -0.00003 -0.00266 -0.00269 0.63360 D14 -3.07569 0.00014 0.00005 -0.00025 -0.00020 -3.07589 D15 -2.90834 -0.00018 -0.00002 -0.00306 -0.00309 -2.91142 D16 -0.33714 0.00014 0.00006 -0.00065 -0.00059 -0.33773 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.011522 0.001800 NO RMS Displacement 0.004234 0.001200 NO Predicted change in Energy=-2.849655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219254 1.084702 0.175664 2 6 0 0.000000 1.426554 -0.410216 3 6 0 -1.219254 1.084702 0.175664 4 6 0 -1.219254 -1.084702 0.175664 5 6 0 0.000000 -1.426554 -0.410216 6 6 0 1.219254 -1.084702 0.175664 7 1 0 2.145875 1.316123 -0.344318 8 1 0 0.000000 1.612473 -1.485779 9 1 0 0.000000 -1.612473 -1.485779 10 1 0 1.300899 -1.106270 1.259640 11 1 0 2.145875 -1.316123 -0.344318 12 1 0 1.300899 1.106270 1.259640 13 1 0 -2.145875 1.316123 -0.344318 14 1 0 -1.300899 1.106270 1.259640 15 1 0 -1.300899 -1.106270 1.259640 16 1 0 -2.145875 -1.316123 -0.344318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395242 0.000000 3 C 2.438509 1.395242 0.000000 4 C 3.263838 2.852410 2.169403 0.000000 5 C 2.852410 2.853108 2.852410 1.395242 0.000000 6 C 2.169403 2.852410 3.263838 2.438509 1.395242 7 H 1.087457 2.149725 3.412922 4.166346 3.483016 8 H 2.127326 1.091513 2.127326 3.394367 3.223743 9 H 3.394367 3.223743 3.394367 2.127326 1.091513 10 H 2.445818 3.300902 3.510916 2.743472 2.140873 11 H 2.625446 3.483016 4.166346 3.412922 2.149725 12 H 1.087260 2.140873 2.743472 3.510916 3.300902 13 H 3.412922 2.149725 1.087457 2.625446 3.483016 14 H 2.743472 2.140873 1.087260 2.445818 3.300902 15 H 3.510916 3.300902 2.445818 1.087260 2.140873 16 H 4.166346 3.483016 2.625446 1.087457 2.149725 6 7 8 9 10 6 C 0.000000 7 H 2.625446 0.000000 8 H 3.394367 2.448579 0.000000 9 H 2.127326 3.805836 3.224946 0.000000 10 H 1.087260 3.025666 4.076914 3.079919 0.000000 11 H 1.087457 2.632246 3.805836 2.448579 1.825021 12 H 2.445818 1.825021 3.079919 4.076914 2.212540 13 H 4.166346 4.291751 2.448579 3.805836 4.507873 14 H 3.510916 3.807488 3.079919 4.076914 3.415360 15 H 2.743472 4.507873 4.076914 3.079919 2.601797 16 H 3.412922 5.034664 3.805836 2.448579 3.807488 11 12 13 14 15 11 H 0.000000 12 H 3.025666 0.000000 13 H 5.034664 3.807488 0.000000 14 H 4.507873 2.601797 1.825021 0.000000 15 H 3.807488 3.415360 3.025666 2.212540 0.000000 16 H 4.291751 4.507873 2.632246 3.025666 1.825021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219254 1.084702 0.176032 2 6 0 0.000000 1.426554 -0.409848 3 6 0 -1.219254 1.084702 0.176032 4 6 0 -1.219254 -1.084702 0.176032 5 6 0 0.000000 -1.426554 -0.409848 6 6 0 1.219254 -1.084702 0.176032 7 1 0 2.145875 1.316123 -0.343950 8 1 0 0.000000 1.612473 -1.485410 9 1 0 0.000000 -1.612473 -1.485410 10 1 0 1.300899 -1.106270 1.260008 11 1 0 2.145875 -1.316123 -0.343950 12 1 0 1.300899 1.106270 1.260008 13 1 0 -2.145875 1.316123 -0.343950 14 1 0 -1.300899 1.106270 1.260008 15 1 0 -1.300899 -1.106270 1.260008 16 1 0 -2.145875 -1.316123 -0.343950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495804 3.6276773 2.3053934 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8372069361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.542996884 A.U. after 8 cycles Convg = 0.2300D-08 -V/T = 2.0102 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 0.000003479 0.001516776 -0.000032370 2 6 0.000000000 -0.001011893 -0.000049946 3 6 -0.000003479 0.001516776 -0.000032370 4 6 -0.000003479 -0.001516776 -0.000032370 5 6 0.000000000 0.001011893 -0.000049946 6 6 0.000003479 -0.001516776 -0.000032370 7 1 -0.000059153 -0.000063279 0.000034905 8 1 0.000000000 0.000052636 0.000224067 9 1 0.000000000 -0.000052636 0.000224067 10 1 -0.000035125 0.000124797 -0.000089596 11 1 -0.000059153 0.000063279 0.000034905 12 1 -0.000035125 -0.000124797 -0.000089596 13 1 0.000059153 -0.000063279 0.000034905 14 1 0.000035125 -0.000124797 -0.000089596 15 1 0.000035125 0.000124797 -0.000089596 16 1 0.000059153 0.000063279 0.000034905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516776 RMS 0.000489466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000464942 RMS 0.000176696 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.28D-05 DEPred=-2.85D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 4.45D-02 DXNew= 8.4853D-01 1.3344D-01 Trust test= 1.50D+00 RLast= 4.45D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00656 0.01892 0.02177 0.02177 0.02312 Eigenvalues --- 0.02328 0.02335 0.02339 0.02496 0.02536 Eigenvalues --- 0.02542 0.02842 0.03372 0.03922 0.04150 Eigenvalues --- 0.04484 0.13395 0.13549 0.13808 0.15378 Eigenvalues --- 0.15460 0.15771 0.15783 0.16000 0.16000 Eigenvalues --- 0.16000 0.18232 0.18890 0.33616 0.34220 Eigenvalues --- 0.34724 0.35560 0.36436 0.36695 0.36700 Eigenvalues --- 0.36737 0.36858 0.38373 0.46165 0.48681 Eigenvalues --- 0.48850 0.495921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.12123496D-05. DIIS coeffs: 2.02570 -0.93168 -0.09402 Iteration 1 RMS(Cart)= 0.00747586 RMS(Int)= 0.00002965 Iteration 2 RMS(Cart)= 0.00003171 RMS(Int)= 0.00001982 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001982 ClnCor: largest displacement from symmetrization is 7.58D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63663 -0.00021 -0.00085 -0.00036 -0.00121 2.63541 R2 4.09958 0.00046 0.01662 0.02313 0.03974 4.13932 R3 2.05500 -0.00017 -0.00007 0.00002 -0.00005 2.05495 R4 4.62193 0.00011 0.01064 0.01388 0.02453 4.64645 R5 4.96137 0.00014 0.01841 0.01663 0.03505 4.99643 R6 2.05462 -0.00015 0.00045 -0.00011 0.00033 2.05496 R7 2.63663 -0.00021 -0.00085 -0.00036 -0.00121 2.63541 R8 5.39159 -0.00016 0.01801 -0.00546 0.01254 5.40413 R9 2.06266 -0.00021 -0.00144 -0.00066 -0.00210 2.06056 R10 4.09958 0.00046 0.01662 0.02313 0.03974 4.13932 R11 2.05500 -0.00017 -0.00007 0.00002 -0.00005 2.05495 R12 2.05462 -0.00015 0.00045 -0.00011 0.00033 2.05496 R13 4.62193 0.00011 0.01064 0.01388 0.02453 4.64645 R14 4.96137 0.00014 0.01841 0.01663 0.03505 4.99643 R15 2.63663 -0.00021 -0.00085 -0.00036 -0.00121 2.63541 R16 4.96137 0.00014 0.01841 0.01663 0.03505 4.99643 R17 4.62193 0.00011 0.01064 0.01388 0.02453 4.64645 R18 2.05462 -0.00015 0.00045 -0.00011 0.00033 2.05496 R19 2.05500 -0.00017 -0.00007 0.00002 -0.00005 2.05495 R20 2.63663 -0.00021 -0.00085 -0.00036 -0.00121 2.63541 R21 2.06266 -0.00021 -0.00144 -0.00066 -0.00210 2.06056 R22 4.96137 0.00014 0.01841 0.01663 0.03505 4.99643 R23 2.05462 -0.00015 0.00045 -0.00011 0.00033 2.05496 R24 2.05500 -0.00017 -0.00007 0.00002 -0.00005 2.05495 R25 4.62193 0.00011 0.01064 0.01388 0.02453 4.64645 A1 2.08483 0.00013 -0.00049 0.00240 0.00188 2.08671 A2 2.07077 0.00007 0.00070 0.00254 0.00320 2.07397 A3 1.99162 -0.00001 -0.00015 0.00165 0.00146 1.99308 A4 2.12620 0.00021 0.00003 0.00299 0.00299 2.12918 A5 2.04374 -0.00007 -0.00014 0.00068 0.00052 2.04426 A6 2.04374 -0.00007 -0.00014 0.00068 0.00052 2.04426 A7 2.08483 0.00013 -0.00049 0.00240 0.00188 2.08671 A8 2.07077 0.00007 0.00070 0.00254 0.00320 2.07397 A9 1.99162 -0.00001 -0.00015 0.00165 0.00146 1.99308 A10 2.07077 0.00007 0.00070 0.00254 0.00320 2.07397 A11 2.08483 0.00013 -0.00049 0.00240 0.00188 2.08671 A12 1.99162 -0.00001 -0.00015 0.00165 0.00146 1.99308 A13 2.12620 0.00021 0.00003 0.00299 0.00299 2.12918 A14 2.04374 -0.00007 -0.00014 0.00068 0.00052 2.04426 A15 2.04374 -0.00007 -0.00014 0.00068 0.00052 2.04426 A16 2.07077 0.00007 0.00070 0.00254 0.00320 2.07397 A17 2.08483 0.00013 -0.00049 0.00240 0.00188 2.08671 A18 1.99162 -0.00001 -0.00015 0.00165 0.00146 1.99308 D1 3.07589 -0.00005 0.00171 0.00392 0.00561 3.08150 D2 0.33773 -0.00022 0.00246 -0.00823 -0.00579 0.33194 D3 -0.63360 0.00028 0.00170 0.01699 0.01871 -0.61489 D4 2.91142 0.00012 0.00246 0.00484 0.00731 2.91873 D5 -3.07589 0.00005 -0.00171 -0.00392 -0.00561 -3.08150 D6 0.63360 -0.00028 -0.00170 -0.01699 -0.01871 0.61489 D7 -0.33773 0.00022 -0.00246 0.00823 0.00579 -0.33194 D8 -2.91142 -0.00012 -0.00246 -0.00484 -0.00731 -2.91873 D9 -0.63360 0.00028 0.00170 0.01699 0.01871 -0.61489 D10 2.91142 0.00012 0.00246 0.00484 0.00731 2.91873 D11 3.07589 -0.00005 0.00171 0.00392 0.00561 3.08150 D12 0.33773 -0.00022 0.00246 -0.00823 -0.00579 0.33194 D13 0.63360 -0.00028 -0.00170 -0.01699 -0.01871 0.61489 D14 -3.07589 0.00005 -0.00171 -0.00392 -0.00561 -3.08150 D15 -2.91142 -0.00012 -0.00246 -0.00484 -0.00731 -2.91873 D16 -0.33773 0.00022 -0.00246 0.00823 0.00579 -0.33194 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.019869 0.001800 NO RMS Displacement 0.007477 0.001200 NO Predicted change in Energy=-5.136617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219705 1.095216 0.175797 2 6 0 0.000000 1.429871 -0.411771 3 6 0 -1.219705 1.095216 0.175797 4 6 0 -1.219705 -1.095216 0.175797 5 6 0 0.000000 -1.429871 -0.411771 6 6 0 1.219705 -1.095216 0.175797 7 1 0 2.146686 1.325813 -0.343854 8 1 0 0.000000 1.615183 -1.486312 9 1 0 0.000000 -1.615183 -1.486312 10 1 0 1.301017 -1.110093 1.260087 11 1 0 2.146686 -1.325813 -0.343854 12 1 0 1.301017 1.110093 1.260087 13 1 0 -2.146686 1.325813 -0.343854 14 1 0 -1.301017 1.110093 1.260087 15 1 0 -1.301017 -1.110093 1.260087 16 1 0 -2.146686 -1.325813 -0.343854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394600 0.000000 3 C 2.439409 1.394600 0.000000 4 C 3.278523 2.865131 2.190432 0.000000 5 C 2.865131 2.859741 2.865131 1.394600 0.000000 6 C 2.190432 2.865131 3.278523 2.439409 1.394600 7 H 1.087431 2.150279 3.414059 4.178996 3.493804 8 H 2.126182 1.090403 2.126182 3.405370 3.229085 9 H 3.405370 3.229085 3.405370 2.126182 1.090403 10 H 2.458797 3.307441 3.520385 2.744075 2.142431 11 H 2.643996 3.493804 4.178996 3.414059 2.150279 12 H 1.087436 2.142431 2.744075 3.520385 3.307441 13 H 3.414059 2.150279 1.087431 2.643996 3.493804 14 H 2.744075 2.142431 1.087436 2.458797 3.307441 15 H 3.520385 3.307441 2.458797 1.087436 2.142431 16 H 4.178996 3.493804 2.643996 1.087431 2.150279 6 7 8 9 10 6 C 0.000000 7 H 2.643996 0.000000 8 H 3.405370 2.448919 0.000000 9 H 2.126182 3.816141 3.230366 0.000000 10 H 1.087436 3.036679 4.081970 3.080660 0.000000 11 H 1.087431 2.651626 3.816141 2.448919 1.826011 12 H 2.458797 1.826011 3.080660 4.081970 2.220185 13 H 4.178996 4.293372 2.448919 3.816141 4.515852 14 H 3.520385 3.808651 3.080660 4.081970 3.420498 15 H 2.744075 4.515852 4.081970 3.080660 2.602035 16 H 3.414059 5.046203 3.816141 2.448919 3.808651 11 12 13 14 15 11 H 0.000000 12 H 3.036679 0.000000 13 H 5.046203 3.808651 0.000000 14 H 4.515852 2.602035 1.826011 0.000000 15 H 3.808651 3.420498 3.036679 2.220185 0.000000 16 H 4.293372 4.515852 2.651626 3.036679 1.826011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219705 1.095216 0.176445 2 6 0 0.000000 1.429871 -0.411122 3 6 0 -1.219705 1.095216 0.176445 4 6 0 -1.219705 -1.095216 0.176445 5 6 0 0.000000 -1.429871 -0.411122 6 6 0 1.219705 -1.095216 0.176445 7 1 0 2.146686 1.325813 -0.343205 8 1 0 0.000000 1.615183 -1.485663 9 1 0 0.000000 -1.615183 -1.485663 10 1 0 1.301017 -1.110093 1.260735 11 1 0 2.146686 -1.325813 -0.343205 12 1 0 1.301017 1.110093 1.260735 13 1 0 -2.146686 1.325813 -0.343205 14 1 0 -1.301017 1.110093 1.260735 15 1 0 -1.301017 -1.110093 1.260735 16 1 0 -2.146686 -1.325813 -0.343205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453994 3.5884886 2.2892017 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3739647120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543063964 A.U. after 8 cycles Convg = 0.3913D-08 -V/T = 2.0102 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 0.000069758 0.000926763 0.000061926 2 6 0.000000000 -0.001359634 0.000914539 3 6 -0.000069758 0.000926763 0.000061926 4 6 -0.000069758 -0.000926763 0.000061926 5 6 0.000000000 0.001359634 0.000914539 6 6 0.000069758 -0.000926763 0.000061926 7 1 -0.000122095 -0.000209215 -0.000000680 8 1 0.000000000 0.000254137 -0.000438490 9 1 0.000000000 -0.000254137 -0.000438490 10 1 -0.000151408 0.000094919 -0.000299271 11 1 -0.000122095 0.000209215 -0.000000680 12 1 -0.000151408 -0.000094919 -0.000299271 13 1 0.000122095 -0.000209215 -0.000000680 14 1 0.000151408 -0.000094919 -0.000299271 15 1 0.000151408 0.000094919 -0.000299271 16 1 0.000122095 0.000209215 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359634 RMS 0.000458138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000475302 RMS 0.000201009 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.71D-05 DEPred=-5.14D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3686D-01 Trust test= 1.31D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00472 0.01892 0.02175 0.02175 0.02312 Eigenvalues --- 0.02322 0.02327 0.02335 0.02495 0.02527 Eigenvalues --- 0.02528 0.02813 0.03320 0.03667 0.04117 Eigenvalues --- 0.04371 0.13466 0.13637 0.13893 0.15413 Eigenvalues --- 0.15489 0.15794 0.15935 0.16000 0.16000 Eigenvalues --- 0.16000 0.18257 0.19074 0.33656 0.34216 Eigenvalues --- 0.34799 0.35587 0.36436 0.36695 0.36699 Eigenvalues --- 0.36737 0.37280 0.40782 0.46163 0.48687 Eigenvalues --- 0.48850 0.519881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.96027810D-06. DIIS coeffs: 1.89460 -1.55249 0.55626 0.10163 Iteration 1 RMS(Cart)= 0.00450624 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00002685 RMS(Int)= 0.00003201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003201 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63541 -0.00036 -0.00061 -0.00181 -0.00242 2.63299 R2 4.13932 0.00025 0.02445 0.00510 0.02954 4.16885 R3 2.05495 -0.00014 -0.00011 -0.00053 -0.00064 2.05431 R4 4.64645 0.00003 0.01323 0.00429 0.01753 4.66398 R5 4.99643 -0.00002 0.01839 0.00178 0.02017 5.01659 R6 2.05496 -0.00033 0.00002 -0.00103 -0.00102 2.05394 R7 2.63541 -0.00036 -0.00061 -0.00181 -0.00242 2.63299 R8 5.40413 -0.00041 -0.00003 -0.00047 -0.00048 5.40365 R9 2.06056 0.00048 -0.00105 0.00164 0.00059 2.06115 R10 4.13932 0.00025 0.02445 0.00510 0.02954 4.16885 R11 2.05495 -0.00014 -0.00011 -0.00053 -0.00064 2.05431 R12 2.05496 -0.00033 0.00002 -0.00103 -0.00102 2.05394 R13 4.64645 0.00003 0.01323 0.00429 0.01753 4.66398 R14 4.99643 -0.00002 0.01839 0.00178 0.02017 5.01659 R15 2.63541 -0.00036 -0.00061 -0.00181 -0.00242 2.63299 R16 4.99643 -0.00002 0.01839 0.00178 0.02017 5.01659 R17 4.64645 0.00003 0.01323 0.00429 0.01753 4.66398 R18 2.05496 -0.00033 0.00002 -0.00103 -0.00102 2.05394 R19 2.05495 -0.00014 -0.00011 -0.00053 -0.00064 2.05431 R20 2.63541 -0.00036 -0.00061 -0.00181 -0.00242 2.63299 R21 2.06056 0.00048 -0.00105 0.00164 0.00059 2.06115 R22 4.99643 -0.00002 0.01839 0.00178 0.02017 5.01659 R23 2.05496 -0.00033 0.00002 -0.00103 -0.00102 2.05394 R24 2.05495 -0.00014 -0.00011 -0.00053 -0.00064 2.05431 R25 4.64645 0.00003 0.01323 0.00429 0.01753 4.66398 A1 2.08671 0.00011 0.00228 0.00036 0.00258 2.08929 A2 2.07397 -0.00010 0.00252 -0.00064 0.00182 2.07580 A3 1.99308 0.00010 0.00157 0.00159 0.00310 1.99618 A4 2.12918 0.00022 0.00275 0.00102 0.00374 2.13292 A5 2.04426 -0.00008 0.00053 -0.00003 0.00044 2.04470 A6 2.04426 -0.00008 0.00053 -0.00003 0.00044 2.04470 A7 2.08671 0.00011 0.00228 0.00036 0.00258 2.08929 A8 2.07397 -0.00010 0.00252 -0.00064 0.00182 2.07580 A9 1.99308 0.00010 0.00157 0.00159 0.00310 1.99618 A10 2.07397 -0.00010 0.00252 -0.00064 0.00182 2.07580 A11 2.08671 0.00011 0.00228 0.00036 0.00258 2.08929 A12 1.99308 0.00010 0.00157 0.00159 0.00310 1.99618 A13 2.12918 0.00022 0.00275 0.00102 0.00374 2.13292 A14 2.04426 -0.00008 0.00053 -0.00003 0.00044 2.04470 A15 2.04426 -0.00008 0.00053 -0.00003 0.00044 2.04470 A16 2.07397 -0.00010 0.00252 -0.00064 0.00182 2.07580 A17 2.08671 0.00011 0.00228 0.00036 0.00258 2.08929 A18 1.99308 0.00010 0.00157 0.00159 0.00310 1.99618 D1 3.08150 -0.00006 0.00326 -0.00106 0.00220 3.08370 D2 0.33194 -0.00021 -0.00757 -0.00376 -0.01135 0.32059 D3 -0.61489 0.00019 0.01611 0.00201 0.01815 -0.59674 D4 2.91873 0.00004 0.00527 -0.00069 0.00459 2.92333 D5 -3.08150 0.00006 -0.00326 0.00106 -0.00220 -3.08370 D6 0.61489 -0.00019 -0.01611 -0.00201 -0.01815 0.59674 D7 -0.33194 0.00021 0.00757 0.00376 0.01135 -0.32059 D8 -2.91873 -0.00004 -0.00527 0.00069 -0.00459 -2.92333 D9 -0.61489 0.00019 0.01611 0.00201 0.01815 -0.59674 D10 2.91873 0.00004 0.00527 -0.00069 0.00459 2.92333 D11 3.08150 -0.00006 0.00326 -0.00106 0.00220 3.08370 D12 0.33194 -0.00021 -0.00757 -0.00376 -0.01135 0.32059 D13 0.61489 -0.00019 -0.01611 -0.00201 -0.01815 0.59674 D14 -3.08150 0.00006 -0.00326 0.00106 -0.00220 -3.08370 D15 -2.91873 -0.00004 -0.00527 0.00069 -0.00459 -2.92333 D16 -0.33194 0.00021 0.00757 0.00376 0.01135 -0.32059 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.014769 0.001800 NO RMS Displacement 0.004507 0.001200 NO Predicted change in Energy=-1.940300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219843 1.103031 0.176406 2 6 0 0.000000 1.429744 -0.412300 3 6 0 -1.219843 1.103031 0.176406 4 6 0 -1.219843 -1.103031 0.176406 5 6 0 0.000000 -1.429744 -0.412300 6 6 0 1.219843 -1.103031 0.176406 7 1 0 2.147004 1.329402 -0.344073 8 1 0 0.000000 1.616027 -1.486991 9 1 0 0.000000 -1.616027 -1.486991 10 1 0 1.300008 -1.112850 1.260300 11 1 0 2.147004 -1.329402 -0.344073 12 1 0 1.300008 1.112850 1.260300 13 1 0 -2.147004 1.329402 -0.344073 14 1 0 -1.300008 1.112850 1.260300 15 1 0 -1.300008 -1.112850 1.260300 16 1 0 -2.147004 -1.329402 -0.344073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.439685 1.393317 0.000000 4 C 3.289191 2.872202 2.206063 0.000000 5 C 2.872202 2.859488 2.872202 1.393317 0.000000 6 C 2.206063 2.872202 3.289191 2.439685 1.393317 7 H 1.087093 2.150431 3.414352 4.186083 3.496737 8 H 2.125575 1.090716 2.125575 3.412944 3.229811 9 H 3.412944 3.229811 3.412944 2.125575 1.090716 10 H 2.468072 3.309440 3.526273 2.743095 2.141970 11 H 2.654668 3.496737 4.186083 3.414352 2.150431 12 H 1.086899 2.141970 2.743095 3.526273 3.309440 13 H 3.414352 2.150431 1.087093 2.654668 3.496737 14 H 2.743095 2.141970 1.086899 2.468072 3.309440 15 H 3.526273 3.309440 2.468072 1.086899 2.141970 16 H 4.186083 3.496737 2.654668 1.087093 2.150431 6 7 8 9 10 6 C 0.000000 7 H 2.654668 0.000000 8 H 3.412944 2.449090 0.000000 9 H 2.125575 3.819875 3.232054 0.000000 10 H 1.086899 3.042369 4.084654 3.080717 0.000000 11 H 1.087093 2.658804 3.819875 2.449090 1.827104 12 H 2.468072 1.827104 3.080717 4.084654 2.225699 13 H 4.186083 4.294009 2.449090 3.819875 4.518905 14 H 3.526273 3.808254 3.080717 4.084654 3.422546 15 H 2.743095 4.518905 4.084654 3.080717 2.600016 16 H 3.414352 5.050520 3.819875 2.449090 3.808254 11 12 13 14 15 11 H 0.000000 12 H 3.042369 0.000000 13 H 5.050520 3.808254 0.000000 14 H 4.518905 2.600016 1.827104 0.000000 15 H 3.808254 3.422546 3.042369 2.225699 0.000000 16 H 4.294009 4.518905 2.658804 3.042369 1.827104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219843 1.103031 0.176905 2 6 0 0.000000 1.429744 -0.411802 3 6 0 -1.219843 1.103031 0.176905 4 6 0 -1.219843 -1.103031 0.176905 5 6 0 0.000000 -1.429744 -0.411802 6 6 0 1.219843 -1.103031 0.176905 7 1 0 2.147004 1.329402 -0.343574 8 1 0 0.000000 1.616027 -1.486493 9 1 0 0.000000 -1.616027 -1.486493 10 1 0 1.300008 -1.112850 1.260798 11 1 0 2.147004 -1.329402 -0.343574 12 1 0 1.300008 1.112850 1.260798 13 1 0 -2.147004 1.329402 -0.343574 14 1 0 -1.300008 1.112850 1.260798 15 1 0 -1.300008 -1.112850 1.260798 16 1 0 -2.147004 -1.329402 -0.343574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438754 3.5653876 2.2799516 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1386946041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543091445 A.U. after 8 cycles Convg = 0.2188D-08 -V/T = 2.0102 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 0.000194219 0.000133364 0.000021558 2 6 0.000000000 -0.000441806 0.000278557 3 6 -0.000194219 0.000133364 0.000021558 4 6 -0.000194219 -0.000133364 0.000021558 5 6 0.000000000 0.000441806 0.000278557 6 6 0.000194219 -0.000133364 0.000021558 7 1 -0.000043655 -0.000074752 -0.000014936 8 1 0.000000000 0.000106604 -0.000249531 9 1 0.000000000 -0.000106604 -0.000249531 10 1 -0.000049601 0.000030330 -0.000021135 11 1 -0.000043655 0.000074752 -0.000014936 12 1 -0.000049601 -0.000030330 -0.000021135 13 1 0.000043655 -0.000074752 -0.000014936 14 1 0.000049601 -0.000030330 -0.000021135 15 1 0.000049601 0.000030330 -0.000021135 16 1 0.000043655 0.000074752 -0.000014936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441806 RMS 0.000141634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000264071 RMS 0.000069555 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.75D-05 DEPred=-1.94D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 8.17D-02 DXNew= 8.4853D-01 2.4510D-01 Trust test= 1.42D+00 RLast= 8.17D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00473 0.01892 0.02172 0.02173 0.02312 Eigenvalues --- 0.02320 0.02327 0.02335 0.02482 0.02512 Eigenvalues --- 0.02517 0.02781 0.02956 0.03263 0.04082 Eigenvalues --- 0.04289 0.13556 0.13738 0.13993 0.15454 Eigenvalues --- 0.15523 0.15805 0.15927 0.16000 0.16000 Eigenvalues --- 0.16000 0.18274 0.18559 0.33691 0.34214 Eigenvalues --- 0.34723 0.35611 0.36436 0.36695 0.36699 Eigenvalues --- 0.36737 0.37703 0.40119 0.46147 0.48692 Eigenvalues --- 0.48850 0.550971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.87280523D-07. DIIS coeffs: 1.19901 -0.21127 -0.21260 0.20733 0.01753 Iteration 1 RMS(Cart)= 0.00066704 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000389 ClnCor: largest displacement from symmetrization is 4.78D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63299 0.00007 -0.00027 0.00008 -0.00020 2.63279 R2 4.16885 0.00000 0.00178 0.00017 0.00195 4.17080 R3 2.05431 -0.00003 -0.00010 -0.00011 -0.00021 2.05409 R4 4.66398 0.00000 0.00100 0.00013 0.00113 4.66511 R5 5.01659 -0.00003 -0.00037 0.00030 -0.00006 5.01653 R6 2.05394 -0.00003 -0.00030 0.00019 -0.00011 2.05383 R7 2.63299 0.00007 -0.00027 0.00008 -0.00020 2.63279 R8 5.40365 -0.00019 -0.00422 0.00010 -0.00411 5.39954 R9 2.06115 0.00026 0.00047 0.00024 0.00070 2.06186 R10 4.16885 0.00000 0.00178 0.00017 0.00195 4.17080 R11 2.05431 -0.00003 -0.00010 -0.00011 -0.00021 2.05409 R12 2.05394 -0.00003 -0.00030 0.00019 -0.00011 2.05383 R13 4.66398 0.00000 0.00100 0.00013 0.00113 4.66511 R14 5.01659 -0.00003 -0.00037 0.00030 -0.00006 5.01653 R15 2.63299 0.00007 -0.00027 0.00008 -0.00020 2.63279 R16 5.01659 -0.00003 -0.00037 0.00030 -0.00006 5.01653 R17 4.66398 0.00000 0.00100 0.00013 0.00113 4.66511 R18 2.05394 -0.00003 -0.00030 0.00019 -0.00011 2.05383 R19 2.05431 -0.00003 -0.00010 -0.00011 -0.00021 2.05409 R20 2.63299 0.00007 -0.00027 0.00008 -0.00020 2.63279 R21 2.06115 0.00026 0.00047 0.00024 0.00070 2.06186 R22 5.01659 -0.00003 -0.00037 0.00030 -0.00006 5.01653 R23 2.05394 -0.00003 -0.00030 0.00019 -0.00011 2.05383 R24 2.05431 -0.00003 -0.00010 -0.00011 -0.00021 2.05409 R25 4.66398 0.00000 0.00100 0.00013 0.00113 4.66511 A1 2.08929 0.00001 0.00058 -0.00019 0.00038 2.08967 A2 2.07580 -0.00004 0.00016 -0.00006 0.00010 2.07590 A3 1.99618 0.00005 0.00062 0.00023 0.00085 1.99703 A4 2.13292 0.00012 0.00069 0.00030 0.00099 2.13391 A5 2.04470 -0.00005 0.00011 -0.00013 -0.00003 2.04467 A6 2.04470 -0.00005 0.00011 -0.00013 -0.00003 2.04467 A7 2.08929 0.00001 0.00058 -0.00019 0.00038 2.08967 A8 2.07580 -0.00004 0.00016 -0.00006 0.00010 2.07590 A9 1.99618 0.00005 0.00062 0.00023 0.00085 1.99703 A10 2.07580 -0.00004 0.00016 -0.00006 0.00010 2.07590 A11 2.08929 0.00001 0.00058 -0.00019 0.00038 2.08967 A12 1.99618 0.00005 0.00062 0.00023 0.00085 1.99703 A13 2.13292 0.00012 0.00069 0.00030 0.00099 2.13391 A14 2.04470 -0.00005 0.00011 -0.00013 -0.00003 2.04467 A15 2.04470 -0.00005 0.00011 -0.00013 -0.00003 2.04467 A16 2.07580 -0.00004 0.00016 -0.00006 0.00010 2.07590 A17 2.08929 0.00001 0.00058 -0.00019 0.00038 2.08967 A18 1.99618 0.00005 0.00062 0.00023 0.00085 1.99703 D1 3.08370 -0.00001 0.00005 -0.00007 -0.00002 3.08368 D2 0.32059 -0.00007 -0.00267 -0.00012 -0.00279 0.31780 D3 -0.59674 0.00006 0.00297 -0.00003 0.00295 -0.59380 D4 2.92333 0.00000 0.00026 -0.00008 0.00018 2.92351 D5 -3.08370 0.00001 -0.00005 0.00007 0.00002 -3.08368 D6 0.59674 -0.00006 -0.00297 0.00003 -0.00295 0.59380 D7 -0.32059 0.00007 0.00267 0.00012 0.00279 -0.31780 D8 -2.92333 0.00000 -0.00026 0.00008 -0.00018 -2.92351 D9 -0.59674 0.00006 0.00297 -0.00003 0.00295 -0.59380 D10 2.92333 0.00000 0.00026 -0.00008 0.00018 2.92351 D11 3.08370 -0.00001 0.00005 -0.00007 -0.00002 3.08368 D12 0.32059 -0.00007 -0.00267 -0.00012 -0.00279 0.31780 D13 0.59674 -0.00006 -0.00297 0.00003 -0.00295 0.59380 D14 -3.08370 0.00001 -0.00005 0.00007 0.00002 -3.08368 D15 -2.92333 0.00000 -0.00026 0.00008 -0.00018 -2.92351 D16 -0.32059 0.00007 0.00267 0.00012 0.00279 -0.31780 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002057 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-1.130010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220084 1.103547 0.176626 2 6 0 0.000000 1.428656 -0.412223 3 6 0 -1.220084 1.103547 0.176626 4 6 0 -1.220084 -1.103547 0.176626 5 6 0 0.000000 -1.428656 -0.412223 6 6 0 1.220084 -1.103547 0.176626 7 1 0 2.147087 1.328796 -0.344386 8 1 0 0.000000 1.615249 -1.487237 9 1 0 0.000000 -1.615249 -1.487237 10 1 0 1.300055 -1.113027 1.260478 11 1 0 2.147087 -1.328796 -0.344386 12 1 0 1.300055 1.113027 1.260478 13 1 0 -2.147087 1.328796 -0.344386 14 1 0 -1.300055 1.113027 1.260478 15 1 0 -1.300055 -1.113027 1.260478 16 1 0 -2.147087 -1.328796 -0.344386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393213 0.000000 3 C 2.440168 1.393213 0.000000 4 C 3.290240 2.871828 2.207094 0.000000 5 C 2.871828 2.857311 2.871828 1.393213 0.000000 6 C 2.207094 2.871828 3.290240 2.440168 1.393213 7 H 1.086980 2.150478 3.414678 4.186357 3.495443 8 H 2.125767 1.091088 2.125767 3.413048 3.228159 9 H 3.413048 3.228159 3.413048 2.125767 1.091088 10 H 2.468669 3.308809 3.526901 2.743342 2.141890 11 H 2.654634 3.495443 4.186357 3.414678 2.150478 12 H 1.086839 2.141890 2.743342 3.526901 3.308809 13 H 3.414678 2.150478 1.086980 2.654634 3.495443 14 H 2.743342 2.141890 1.086839 2.468669 3.308809 15 H 3.526901 3.308809 2.468669 1.086839 2.141890 16 H 4.186357 3.495443 2.654634 1.086980 2.150478 6 7 8 9 10 6 C 0.000000 7 H 2.654634 0.000000 8 H 3.413048 2.449111 0.000000 9 H 2.125767 3.818834 3.230498 0.000000 10 H 1.086839 3.042293 4.084553 3.080959 0.000000 11 H 1.086980 2.657592 3.818834 2.449111 1.827459 12 H 2.468669 1.827459 3.080959 4.084553 2.226053 13 H 4.186357 4.294174 2.449111 3.818834 4.518946 14 H 3.526901 3.808534 3.080959 4.084553 3.422848 15 H 2.743342 4.518946 4.084553 3.080959 2.600110 16 H 3.414678 5.050022 3.818834 2.449111 3.808534 11 12 13 14 15 11 H 0.000000 12 H 3.042293 0.000000 13 H 5.050022 3.808534 0.000000 14 H 4.518946 2.600110 1.827459 0.000000 15 H 3.808534 3.422848 3.042293 2.226053 0.000000 16 H 4.294174 4.518946 2.657592 3.042293 1.827459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220084 1.103547 0.177012 2 6 0 0.000000 1.428656 -0.411837 3 6 0 -1.220084 1.103547 0.177012 4 6 0 -1.220084 -1.103547 0.177012 5 6 0 0.000000 -1.428656 -0.411837 6 6 0 1.220084 -1.103547 0.177012 7 1 0 2.147087 1.328796 -0.344000 8 1 0 0.000000 1.615249 -1.486851 9 1 0 0.000000 -1.615249 -1.486851 10 1 0 1.300055 -1.113027 1.260864 11 1 0 2.147087 -1.328796 -0.344000 12 1 0 1.300055 1.113027 1.260864 13 1 0 -2.147087 1.328796 -0.344000 14 1 0 -1.300055 1.113027 1.260864 15 1 0 -1.300055 -1.113027 1.260864 16 1 0 -2.147087 -1.328796 -0.344000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424417 3.5659789 2.2799505 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1360526128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543093048 A.U. after 7 cycles Convg = 0.4481D-08 -V/T = 2.0102 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 0.000022669 -0.000001601 0.000003763 2 6 0.000000000 -0.000025230 0.000027838 3 6 -0.000022669 -0.000001601 0.000003763 4 6 -0.000022669 0.000001601 0.000003763 5 6 0.000000000 0.000025230 0.000027838 6 6 0.000022669 0.000001601 0.000003763 7 1 -0.000002898 -0.000007837 -0.000010261 8 1 0.000000000 0.000004727 -0.000020546 9 1 0.000000000 -0.000004727 -0.000020546 10 1 -0.000006220 0.000002486 0.000002852 11 1 -0.000002898 0.000007837 -0.000010261 12 1 -0.000006220 -0.000002486 0.000002852 13 1 0.000002898 -0.000007837 -0.000010261 14 1 0.000006220 -0.000002486 0.000002852 15 1 0.000006220 0.000002486 0.000002852 16 1 0.000002898 0.000007837 -0.000010261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027838 RMS 0.000011856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022402 RMS 0.000008054 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.60D-06 DEPred=-1.13D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 1.01D-02 DXNew= 8.4853D-01 3.0367D-02 Trust test= 1.42D+00 RLast= 1.01D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00477 0.01892 0.02171 0.02173 0.02247 Eigenvalues --- 0.02312 0.02327 0.02335 0.02480 0.02509 Eigenvalues --- 0.02515 0.02770 0.02775 0.03253 0.04076 Eigenvalues --- 0.04215 0.13576 0.13759 0.13808 0.15463 Eigenvalues --- 0.15530 0.15618 0.15807 0.16000 0.16000 Eigenvalues --- 0.16000 0.18153 0.18276 0.33693 0.34212 Eigenvalues --- 0.34511 0.35613 0.36436 0.36695 0.36699 Eigenvalues --- 0.36737 0.37586 0.37826 0.46142 0.48693 Eigenvalues --- 0.48850 0.535751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08484838D-08. DIIS coeffs: 1.13426 -0.15215 0.00715 0.01851 -0.00777 Iteration 1 RMS(Cart)= 0.00021523 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 3.20D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63279 0.00001 0.00002 0.00000 0.00002 2.63281 R2 4.17080 0.00000 -0.00058 0.00002 -0.00056 4.17025 R3 2.05409 0.00000 -0.00002 0.00002 0.00000 2.05410 R4 4.66511 0.00000 -0.00038 0.00010 -0.00028 4.66483 R5 5.01653 0.00000 -0.00063 -0.00011 -0.00074 5.01580 R6 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R7 2.63279 0.00001 0.00002 0.00000 0.00002 2.63281 R8 5.39954 -0.00002 -0.00054 -0.00004 -0.00058 5.39896 R9 2.06186 0.00002 0.00009 -0.00003 0.00007 2.06193 R10 4.17080 0.00000 -0.00058 0.00002 -0.00056 4.17025 R11 2.05409 0.00000 -0.00002 0.00002 0.00000 2.05410 R12 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R13 4.66511 0.00000 -0.00038 0.00010 -0.00028 4.66483 R14 5.01653 0.00000 -0.00063 -0.00011 -0.00074 5.01580 R15 2.63279 0.00001 0.00002 0.00000 0.00002 2.63281 R16 5.01653 0.00000 -0.00063 -0.00011 -0.00074 5.01580 R17 4.66511 0.00000 -0.00038 0.00010 -0.00028 4.66483 R18 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R19 2.05409 0.00000 -0.00002 0.00002 0.00000 2.05410 R20 2.63279 0.00001 0.00002 0.00000 0.00002 2.63281 R21 2.06186 0.00002 0.00009 -0.00003 0.00007 2.06193 R22 5.01653 0.00000 -0.00063 -0.00011 -0.00074 5.01580 R23 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R24 2.05409 0.00000 -0.00002 0.00002 0.00000 2.05410 R25 4.66511 0.00000 -0.00038 0.00010 -0.00028 4.66483 A1 2.08967 -0.00001 -0.00001 -0.00004 -0.00005 2.08962 A2 2.07590 0.00000 -0.00005 0.00003 -0.00002 2.07588 A3 1.99703 0.00001 0.00004 0.00005 0.00009 1.99712 A4 2.13391 0.00002 0.00004 0.00004 0.00008 2.13398 A5 2.04467 -0.00001 -0.00002 -0.00005 -0.00006 2.04461 A6 2.04467 -0.00001 -0.00002 -0.00005 -0.00006 2.04461 A7 2.08967 -0.00001 -0.00001 -0.00004 -0.00005 2.08962 A8 2.07590 0.00000 -0.00005 0.00003 -0.00002 2.07588 A9 1.99703 0.00001 0.00004 0.00005 0.00009 1.99712 A10 2.07590 0.00000 -0.00005 0.00003 -0.00002 2.07588 A11 2.08967 -0.00001 -0.00001 -0.00004 -0.00005 2.08962 A12 1.99703 0.00001 0.00004 0.00005 0.00009 1.99712 A13 2.13391 0.00002 0.00004 0.00004 0.00008 2.13398 A14 2.04467 -0.00001 -0.00002 -0.00005 -0.00006 2.04461 A15 2.04467 -0.00001 -0.00002 -0.00005 -0.00006 2.04461 A16 2.07590 0.00000 -0.00005 0.00003 -0.00002 2.07588 A17 2.08967 -0.00001 -0.00001 -0.00004 -0.00005 2.08962 A18 1.99703 0.00001 0.00004 0.00005 0.00009 1.99712 D1 3.08368 -0.00001 -0.00010 -0.00013 -0.00023 3.08345 D2 0.31780 0.00000 -0.00010 0.00003 -0.00008 0.31772 D3 -0.59380 0.00000 -0.00011 -0.00005 -0.00016 -0.59396 D4 2.92351 0.00000 -0.00011 0.00011 -0.00001 2.92350 D5 -3.08368 0.00001 0.00010 0.00013 0.00023 -3.08345 D6 0.59380 0.00000 0.00011 0.00005 0.00016 0.59396 D7 -0.31780 0.00000 0.00010 -0.00003 0.00008 -0.31772 D8 -2.92351 0.00000 0.00011 -0.00011 0.00001 -2.92350 D9 -0.59380 0.00000 -0.00011 -0.00005 -0.00016 -0.59396 D10 2.92351 0.00000 -0.00011 0.00011 -0.00001 2.92350 D11 3.08368 -0.00001 -0.00010 -0.00013 -0.00023 3.08345 D12 0.31780 0.00000 -0.00010 0.00003 -0.00008 0.31772 D13 0.59380 0.00000 0.00011 0.00005 0.00016 0.59396 D14 -3.08368 0.00001 0.00010 0.00013 0.00023 -3.08345 D15 -2.92351 0.00000 0.00011 -0.00011 0.00001 -2.92350 D16 -0.31780 0.00000 0.00010 -0.00003 0.00008 -0.31772 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.322809D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2071 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4687 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6546 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8573 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2071 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4687 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6546 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6546 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4687 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6546 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4687 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.7293 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.9402 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.4213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2639 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.1509 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1509 -DE/DX = 0.0 ! ! A7 A(2,3,13) 119.7293 -DE/DX = 0.0 ! ! A8 A(2,3,14) 118.9402 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.4213 -DE/DX = 0.0 ! ! A10 A(5,4,15) 118.9402 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.7293 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.4213 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.2639 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1509 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.1509 -DE/DX = 0.0 ! ! A16 A(5,6,10) 118.9402 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.7293 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.4213 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.6819 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.2086 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.022 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.5047 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.6819 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 34.022 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -18.2086 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -167.5047 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -34.022 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 167.5047 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.6819 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 18.2086 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 34.022 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.6819 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -167.5047 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -18.2086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220084 1.103547 0.176626 2 6 0 0.000000 1.428656 -0.412223 3 6 0 -1.220084 1.103547 0.176626 4 6 0 -1.220084 -1.103547 0.176626 5 6 0 0.000000 -1.428656 -0.412223 6 6 0 1.220084 -1.103547 0.176626 7 1 0 2.147087 1.328796 -0.344386 8 1 0 0.000000 1.615249 -1.487237 9 1 0 0.000000 -1.615249 -1.487237 10 1 0 1.300055 -1.113027 1.260478 11 1 0 2.147087 -1.328796 -0.344386 12 1 0 1.300055 1.113027 1.260478 13 1 0 -2.147087 1.328796 -0.344386 14 1 0 -1.300055 1.113027 1.260478 15 1 0 -1.300055 -1.113027 1.260478 16 1 0 -2.147087 -1.328796 -0.344386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393213 0.000000 3 C 2.440168 1.393213 0.000000 4 C 3.290240 2.871828 2.207094 0.000000 5 C 2.871828 2.857311 2.871828 1.393213 0.000000 6 C 2.207094 2.871828 3.290240 2.440168 1.393213 7 H 1.086980 2.150478 3.414678 4.186357 3.495443 8 H 2.125767 1.091088 2.125767 3.413048 3.228159 9 H 3.413048 3.228159 3.413048 2.125767 1.091088 10 H 2.468669 3.308809 3.526901 2.743342 2.141890 11 H 2.654634 3.495443 4.186357 3.414678 2.150478 12 H 1.086839 2.141890 2.743342 3.526901 3.308809 13 H 3.414678 2.150478 1.086980 2.654634 3.495443 14 H 2.743342 2.141890 1.086839 2.468669 3.308809 15 H 3.526901 3.308809 2.468669 1.086839 2.141890 16 H 4.186357 3.495443 2.654634 1.086980 2.150478 6 7 8 9 10 6 C 0.000000 7 H 2.654634 0.000000 8 H 3.413048 2.449111 0.000000 9 H 2.125767 3.818834 3.230498 0.000000 10 H 1.086839 3.042293 4.084553 3.080959 0.000000 11 H 1.086980 2.657592 3.818834 2.449111 1.827459 12 H 2.468669 1.827459 3.080959 4.084553 2.226053 13 H 4.186357 4.294174 2.449111 3.818834 4.518946 14 H 3.526901 3.808534 3.080959 4.084553 3.422848 15 H 2.743342 4.518946 4.084553 3.080959 2.600110 16 H 3.414678 5.050022 3.818834 2.449111 3.808534 11 12 13 14 15 11 H 0.000000 12 H 3.042293 0.000000 13 H 5.050022 3.808534 0.000000 14 H 4.518946 2.600110 1.827459 0.000000 15 H 3.808534 3.422848 3.042293 2.226053 0.000000 16 H 4.294174 4.518946 2.657592 3.042293 1.827459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220084 1.103547 0.177012 2 6 0 0.000000 1.428656 -0.411837 3 6 0 -1.220084 1.103547 0.177012 4 6 0 -1.220084 -1.103547 0.177012 5 6 0 0.000000 -1.428656 -0.411837 6 6 0 1.220084 -1.103547 0.177012 7 1 0 2.147087 1.328796 -0.344000 8 1 0 0.000000 1.615249 -1.486851 9 1 0 0.000000 -1.615249 -1.486851 10 1 0 1.300055 -1.113027 1.260864 11 1 0 2.147087 -1.328796 -0.344000 12 1 0 1.300055 1.113027 1.260864 13 1 0 -2.147087 1.328796 -0.344000 14 1 0 -1.300055 1.113027 1.260864 15 1 0 -1.300055 -1.113027 1.260864 16 1 0 -2.147087 -1.328796 -0.344000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424417 3.5659789 2.2799505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75760 -0.68435 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52548 -0.47614 -0.44916 -0.43518 Alpha occ. eigenvalues -- -0.39886 -0.37905 -0.36754 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33400 -0.22859 -0.21281 Alpha virt. eigenvalues -- 0.00180 0.00832 0.09665 0.11580 0.12931 Alpha virt. eigenvalues -- 0.13491 0.14031 0.17731 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23223 0.23468 0.26877 0.32847 Alpha virt. eigenvalues -- 0.36268 0.40851 0.48511 0.49957 0.54639 Alpha virt. eigenvalues -- 0.55111 0.55845 0.58268 0.60940 0.62010 Alpha virt. eigenvalues -- 0.64531 0.64811 0.67152 0.70475 0.72805 Alpha virt. eigenvalues -- 0.78201 0.79562 0.83970 0.85406 0.87106 Alpha virt. eigenvalues -- 0.87699 0.88168 0.89975 0.91142 0.92635 Alpha virt. eigenvalues -- 0.94173 0.95473 0.98042 1.01389 1.09285 Alpha virt. eigenvalues -- 1.13648 1.21507 1.21856 1.27785 1.42536 Alpha virt. eigenvalues -- 1.52999 1.53086 1.53228 1.60690 1.64499 Alpha virt. eigenvalues -- 1.73593 1.78201 1.81250 1.86673 1.89386 Alpha virt. eigenvalues -- 1.96341 2.01946 2.05456 2.05814 2.06387 Alpha virt. eigenvalues -- 2.07094 2.13680 2.17977 2.25906 2.25990 Alpha virt. eigenvalues -- 2.30127 2.31340 2.35457 2.50918 2.51917 Alpha virt. eigenvalues -- 2.56669 2.58135 2.76027 2.81151 2.85099 Alpha virt. eigenvalues -- 2.89335 4.11763 4.27091 4.29063 4.38713 Alpha virt. eigenvalues -- 4.42736 4.53551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092565 0.566541 -0.042819 -0.021179 -0.023280 0.107696 2 C 0.566541 4.723673 0.566541 -0.023280 -0.041515 -0.023280 3 C -0.042819 0.566541 5.092565 0.107696 -0.023280 -0.021179 4 C -0.021179 -0.023280 0.107696 5.092565 0.566541 -0.042819 5 C -0.023280 -0.041515 -0.023280 0.566541 4.723673 0.566541 6 C 0.107696 -0.023280 -0.021179 -0.042819 0.566541 5.092565 7 H 0.364833 -0.025871 0.005211 0.000207 0.000374 -0.007172 8 H -0.054235 0.377111 -0.054235 0.000339 -0.001127 0.000339 9 H 0.000339 -0.001127 0.000339 -0.054235 0.377111 -0.054235 10 H -0.013098 -0.001340 0.001182 -0.008942 -0.035404 0.370465 11 H -0.007172 0.000374 0.000207 0.005211 -0.025871 0.364833 12 H 0.370465 -0.035404 -0.008942 0.001182 -0.001340 -0.013098 13 H 0.005211 -0.025871 0.364833 -0.007172 0.000374 0.000207 14 H -0.008942 -0.035404 0.370465 -0.013098 -0.001340 0.001182 15 H 0.001182 -0.001340 -0.013098 0.370465 -0.035404 -0.008942 16 H 0.000207 0.000374 -0.007172 0.364833 -0.025871 0.005211 7 8 9 10 11 12 1 C 0.364833 -0.054235 0.000339 -0.013098 -0.007172 0.370465 2 C -0.025871 0.377111 -0.001127 -0.001340 0.000374 -0.035404 3 C 0.005211 -0.054235 0.000339 0.001182 0.000207 -0.008942 4 C 0.000207 0.000339 -0.054235 -0.008942 0.005211 0.001182 5 C 0.000374 -0.001127 0.377111 -0.035404 -0.025871 -0.001340 6 C -0.007172 0.000339 -0.054235 0.370465 0.364833 -0.013098 7 H 0.567539 -0.007036 0.000054 0.000860 -0.001468 -0.041547 8 H -0.007036 0.617608 -0.000314 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000314 0.617608 0.005751 -0.007036 -0.000051 10 H 0.000860 -0.000051 0.005751 0.575634 -0.041547 -0.003854 11 H -0.001468 0.000054 -0.007036 -0.041547 0.567539 0.000860 12 H -0.041547 0.005751 -0.000051 -0.003854 0.000860 0.575634 13 H -0.000208 -0.007036 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005003 15 H -0.000008 -0.000051 0.005751 0.005003 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007036 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008942 0.001182 0.000207 2 C -0.025871 -0.035404 -0.001340 0.000374 3 C 0.364833 0.370465 -0.013098 -0.007172 4 C -0.007172 -0.013098 0.370465 0.364833 5 C 0.000374 -0.001340 -0.035404 -0.025871 6 C 0.000207 0.001182 -0.008942 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007036 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007036 10 H -0.000008 -0.000173 0.005003 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005003 -0.000173 -0.000008 13 H 0.567539 -0.041547 0.000860 -0.001468 14 H -0.041547 0.575634 -0.003854 0.000860 15 H 0.000860 -0.003854 0.575634 -0.041547 16 H -0.001468 0.000860 -0.041547 0.567539 Mulliken atomic charges: 1 1 C -0.338313 2 C -0.020182 3 C -0.338313 4 C -0.338313 5 C -0.020182 6 C -0.338313 7 H 0.144287 8 H 0.117081 9 H 0.117081 10 H 0.145576 11 H 0.144287 12 H 0.145576 13 H 0.144287 14 H 0.145576 15 H 0.145576 16 H 0.144287 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048450 2 C 0.096900 3 C -0.048450 4 C -0.048450 5 C 0.096900 6 C -0.048450 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.6111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5692 YY= -42.4809 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3180 YY= -4.5936 ZZ= 2.2756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2130 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5437 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5329 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0995 YYYY= -436.2510 ZZZZ= -94.8288 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4841 XXZZ= -70.2663 YYZZ= -79.0327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251360526128D+02 E-N=-9.924195398453D+02 KE= 2.321694540992D+02 Symmetry A1 KE= 7.471355329203D+01 Symmetry A2 KE= 3.981792994315D+01 Symmetry B1 KE= 4.133591265802D+01 Symmetry B2 KE= 7.630205820598D+01 1|1|UNPC-CH-LAPTOP-21|FOpt|RB3LYP|6-31G(d)|C6H10|JDP07|12-Dec-2009|0|| # opt freq b3lyp/6-31g(d)||boathighfreq||0,1|C,1.2200838434,1.10354687 28,0.176626252|C,0.,1.4286555212,-0.4122226503|C,-1.2200838434,1.10354 68728,0.176626252|C,-1.2200838434,-1.1035468728,0.176626252|C,0.,-1.42 86555212,-0.4122226503|C,1.2200838434,-1.1035468728,0.176626252|H,2.14 7086782,1.3287958995,-0.3443857051|H,0.,1.6152491715,-1.4872371697|H,0 .,-1.6152491715,-1.4872371697|H,1.3000551186,-1.1130266789,1.260477863 2|H,2.147086782,-1.3287958995,-0.3443857051|H,1.3000551186,1.113026678 9,1.2604778632|H,-2.147086782,1.3287958995,-0.3443857051|H,-1.30005511 86,1.1130266789,1.2604778632|H,-1.3000551186,-1.1130266789,1.260477863 2|H,-2.147086782,-1.3287958995,-0.3443857051||Version=IA32W-G09RevA.02 |State=1-A1|HF=-234.543093|RMSD=4.481e-009|RMSF=1.186e-005|Dipole=0.,0 .,0.0241057|Quadrupole=1.7233926,-3.4152487,1.6918562,0.,0.,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 21:49:57 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ boathighfreq ------------ Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\jdp07\Desktop\boathighfreqfchk.chk Charge = 0 Multiplicity = 1 C,0,1.2200838434,1.1035468728,0.176626252 C,0,0.,1.4286555212,-0.4122226503 C,0,-1.2200838434,1.1035468728,0.176626252 C,0,-1.2200838434,-1.1035468728,0.176626252 C,0,0.,-1.4286555212,-0.4122226503 C,0,1.2200838434,-1.1035468728,0.176626252 H,0,2.147086782,1.3287958995,-0.3443857051 H,0,0.,1.6152491715,-1.4872371697 H,0,0.,-1.6152491715,-1.4872371697 H,0,1.3000551186,-1.1130266789,1.2604778632 H,0,2.147086782,-1.3287958995,-0.3443857051 H,0,1.3000551186,1.1130266789,1.2604778632 H,0,-2.147086782,1.3287958995,-0.3443857051 H,0,-1.3000551186,1.1130266789,1.2604778632 H,0,-1.3000551186,-1.1130266789,1.2604778632 H,0,-2.147086782,-1.3287958995,-0.3443857051 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2071 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4687 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6546 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8573 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2071 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4687 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6546 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6546 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4687 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6546 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4687 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.7293 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.9402 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.4213 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.2639 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.1509 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1509 calculate D2E/DX2 analytically ! ! A7 A(2,3,13) 119.7293 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 118.9402 calculate D2E/DX2 analytically ! ! A9 A(13,3,14) 114.4213 calculate D2E/DX2 analytically ! ! A10 A(5,4,15) 118.9402 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 119.7293 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 114.4213 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.2639 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1509 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.1509 calculate D2E/DX2 analytically ! ! A16 A(5,6,10) 118.9402 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.7293 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 114.4213 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.6819 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 18.2086 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.022 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.5047 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,13) -176.6819 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,14) 34.022 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,13) -18.2086 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,14) -167.5047 calculate D2E/DX2 analytically ! ! D9 D(15,4,5,6) -34.022 calculate D2E/DX2 analytically ! ! D10 D(15,4,5,9) 167.5047 calculate D2E/DX2 analytically ! ! D11 D(16,4,5,6) 176.6819 calculate D2E/DX2 analytically ! ! D12 D(16,4,5,9) 18.2086 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,10) 34.022 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,11) -176.6819 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,10) -167.5047 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,11) -18.2086 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220084 1.103547 0.176626 2 6 0 0.000000 1.428656 -0.412223 3 6 0 -1.220084 1.103547 0.176626 4 6 0 -1.220084 -1.103547 0.176626 5 6 0 0.000000 -1.428656 -0.412223 6 6 0 1.220084 -1.103547 0.176626 7 1 0 2.147087 1.328796 -0.344386 8 1 0 0.000000 1.615249 -1.487237 9 1 0 0.000000 -1.615249 -1.487237 10 1 0 1.300055 -1.113027 1.260478 11 1 0 2.147087 -1.328796 -0.344386 12 1 0 1.300055 1.113027 1.260478 13 1 0 -2.147087 1.328796 -0.344386 14 1 0 -1.300055 1.113027 1.260478 15 1 0 -1.300055 -1.113027 1.260478 16 1 0 -2.147087 -1.328796 -0.344386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393213 0.000000 3 C 2.440168 1.393213 0.000000 4 C 3.290240 2.871828 2.207094 0.000000 5 C 2.871828 2.857311 2.871828 1.393213 0.000000 6 C 2.207094 2.871828 3.290240 2.440168 1.393213 7 H 1.086980 2.150478 3.414678 4.186357 3.495443 8 H 2.125767 1.091088 2.125767 3.413048 3.228159 9 H 3.413048 3.228159 3.413048 2.125767 1.091088 10 H 2.468669 3.308809 3.526901 2.743342 2.141890 11 H 2.654634 3.495443 4.186357 3.414678 2.150478 12 H 1.086839 2.141890 2.743342 3.526901 3.308809 13 H 3.414678 2.150478 1.086980 2.654634 3.495443 14 H 2.743342 2.141890 1.086839 2.468669 3.308809 15 H 3.526901 3.308809 2.468669 1.086839 2.141890 16 H 4.186357 3.495443 2.654634 1.086980 2.150478 6 7 8 9 10 6 C 0.000000 7 H 2.654634 0.000000 8 H 3.413048 2.449111 0.000000 9 H 2.125767 3.818834 3.230498 0.000000 10 H 1.086839 3.042293 4.084553 3.080959 0.000000 11 H 1.086980 2.657592 3.818834 2.449111 1.827459 12 H 2.468669 1.827459 3.080959 4.084553 2.226053 13 H 4.186357 4.294174 2.449111 3.818834 4.518946 14 H 3.526901 3.808534 3.080959 4.084553 3.422848 15 H 2.743342 4.518946 4.084553 3.080959 2.600110 16 H 3.414678 5.050022 3.818834 2.449111 3.808534 11 12 13 14 15 11 H 0.000000 12 H 3.042293 0.000000 13 H 5.050022 3.808534 0.000000 14 H 4.518946 2.600110 1.827459 0.000000 15 H 3.808534 3.422848 3.042293 2.226053 0.000000 16 H 4.294174 4.518946 2.657592 3.042293 1.827459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220084 1.103547 0.177012 2 6 0 0.000000 1.428656 -0.411837 3 6 0 -1.220084 1.103547 0.177012 4 6 0 -1.220084 -1.103547 0.177012 5 6 0 0.000000 -1.428656 -0.411837 6 6 0 1.220084 -1.103547 0.177012 7 1 0 2.147087 1.328796 -0.344000 8 1 0 0.000000 1.615249 -1.486851 9 1 0 0.000000 -1.615249 -1.486851 10 1 0 1.300055 -1.113027 1.260864 11 1 0 2.147087 -1.328796 -0.344000 12 1 0 1.300055 1.113027 1.260864 13 1 0 -2.147087 1.328796 -0.344000 14 1 0 -1.300055 1.113027 1.260864 15 1 0 -1.300055 -1.113027 1.260864 16 1 0 -2.147087 -1.328796 -0.344000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424417 3.5659789 2.2799505 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1360526128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the checkpoint file: C:\Documents and Settings\jdp07\De sktop\boathighfreqfchk.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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543093048 A.U. after 1 cycles Convg = 0.1007D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461739. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.41D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.53D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.12D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.60D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.27D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.61D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.48D-09. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75760 -0.68435 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52548 -0.47614 -0.44916 -0.43518 Alpha occ. eigenvalues -- -0.39886 -0.37905 -0.36754 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33400 -0.22859 -0.21281 Alpha virt. eigenvalues -- 0.00180 0.00832 0.09665 0.11580 0.12931 Alpha virt. eigenvalues -- 0.13491 0.14031 0.17731 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23223 0.23468 0.26877 0.32847 Alpha virt. eigenvalues -- 0.36268 0.40851 0.48511 0.49957 0.54639 Alpha virt. eigenvalues -- 0.55111 0.55845 0.58268 0.60940 0.62010 Alpha virt. eigenvalues -- 0.64531 0.64811 0.67152 0.70475 0.72805 Alpha virt. eigenvalues -- 0.78201 0.79562 0.83970 0.85406 0.87106 Alpha virt. eigenvalues -- 0.87699 0.88168 0.89975 0.91142 0.92635 Alpha virt. eigenvalues -- 0.94173 0.95473 0.98042 1.01389 1.09285 Alpha virt. eigenvalues -- 1.13648 1.21507 1.21856 1.27785 1.42536 Alpha virt. eigenvalues -- 1.52999 1.53086 1.53228 1.60690 1.64499 Alpha virt. eigenvalues -- 1.73593 1.78201 1.81250 1.86673 1.89386 Alpha virt. eigenvalues -- 1.96341 2.01946 2.05456 2.05814 2.06387 Alpha virt. eigenvalues -- 2.07094 2.13680 2.17977 2.25906 2.25990 Alpha virt. eigenvalues -- 2.30127 2.31340 2.35457 2.50918 2.51917 Alpha virt. eigenvalues -- 2.56669 2.58135 2.76027 2.81151 2.85099 Alpha virt. eigenvalues -- 2.89335 4.11763 4.27091 4.29063 4.38713 Alpha virt. eigenvalues -- 4.42736 4.53551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092565 0.566541 -0.042819 -0.021179 -0.023280 0.107696 2 C 0.566541 4.723673 0.566541 -0.023280 -0.041515 -0.023280 3 C -0.042819 0.566541 5.092565 0.107696 -0.023280 -0.021179 4 C -0.021179 -0.023280 0.107696 5.092565 0.566541 -0.042819 5 C -0.023280 -0.041515 -0.023280 0.566541 4.723673 0.566541 6 C 0.107696 -0.023280 -0.021179 -0.042819 0.566541 5.092565 7 H 0.364833 -0.025871 0.005211 0.000207 0.000374 -0.007172 8 H -0.054235 0.377111 -0.054235 0.000339 -0.001127 0.000339 9 H 0.000339 -0.001127 0.000339 -0.054235 0.377111 -0.054235 10 H -0.013098 -0.001340 0.001182 -0.008942 -0.035404 0.370465 11 H -0.007172 0.000374 0.000207 0.005211 -0.025871 0.364833 12 H 0.370465 -0.035404 -0.008942 0.001182 -0.001340 -0.013098 13 H 0.005211 -0.025871 0.364833 -0.007172 0.000374 0.000207 14 H -0.008942 -0.035404 0.370465 -0.013098 -0.001340 0.001182 15 H 0.001182 -0.001340 -0.013098 0.370465 -0.035404 -0.008942 16 H 0.000207 0.000374 -0.007172 0.364833 -0.025871 0.005211 7 8 9 10 11 12 1 C 0.364833 -0.054235 0.000339 -0.013098 -0.007172 0.370465 2 C -0.025871 0.377111 -0.001127 -0.001340 0.000374 -0.035404 3 C 0.005211 -0.054235 0.000339 0.001182 0.000207 -0.008942 4 C 0.000207 0.000339 -0.054235 -0.008942 0.005211 0.001182 5 C 0.000374 -0.001127 0.377111 -0.035404 -0.025871 -0.001340 6 C -0.007172 0.000339 -0.054235 0.370465 0.364833 -0.013098 7 H 0.567539 -0.007036 0.000054 0.000860 -0.001468 -0.041547 8 H -0.007036 0.617607 -0.000314 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000314 0.617607 0.005751 -0.007036 -0.000051 10 H 0.000860 -0.000051 0.005751 0.575634 -0.041547 -0.003854 11 H -0.001468 0.000054 -0.007036 -0.041547 0.567539 0.000860 12 H -0.041547 0.005751 -0.000051 -0.003854 0.000860 0.575634 13 H -0.000208 -0.007036 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005003 15 H -0.000008 -0.000051 0.005751 0.005003 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007036 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008942 0.001182 0.000207 2 C -0.025871 -0.035404 -0.001340 0.000374 3 C 0.364833 0.370465 -0.013098 -0.007172 4 C -0.007172 -0.013098 0.370465 0.364833 5 C 0.000374 -0.001340 -0.035404 -0.025871 6 C 0.000207 0.001182 -0.008942 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007036 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007036 10 H -0.000008 -0.000173 0.005003 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005003 -0.000173 -0.000008 13 H 0.567539 -0.041547 0.000860 -0.001468 14 H -0.041547 0.575634 -0.003854 0.000860 15 H 0.000860 -0.003854 0.575634 -0.041547 16 H -0.001468 0.000860 -0.041547 0.567539 Mulliken atomic charges: 1 1 C -0.338313 2 C -0.020182 3 C -0.338313 4 C -0.338313 5 C -0.020182 6 C -0.338313 7 H 0.144287 8 H 0.117081 9 H 0.117081 10 H 0.145576 11 H 0.144287 12 H 0.145576 13 H 0.144287 14 H 0.145576 15 H 0.145576 16 H 0.144287 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048450 2 C 0.096900 3 C -0.048450 4 C -0.048450 5 C 0.096900 6 C -0.048450 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081406 2 C -0.121979 3 C 0.081406 4 C 0.081406 5 C -0.121979 6 C 0.081406 7 H -0.008582 8 H 0.004178 9 H 0.004178 10 H -0.013924 11 H -0.008582 12 H -0.013924 13 H -0.008582 14 H -0.013924 15 H -0.013924 16 H -0.008582 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058901 2 C -0.117801 3 C 0.058901 4 C 0.058901 5 C -0.117801 6 C 0.058901 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.6111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5692 YY= -42.4809 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3180 YY= -4.5936 ZZ= 2.2756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2130 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5437 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5329 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0995 YYYY= -436.2510 ZZZZ= -94.8288 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4841 XXZZ= -70.2663 YYZZ= -79.0327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251360526128D+02 E-N=-9.924195398919D+02 KE= 2.321694540749D+02 Symmetry A1 KE= 7.471355327460D+01 Symmetry A2 KE= 3.981792994489D+01 Symmetry B1 KE= 4.133591266545D+01 Symmetry B2 KE= 7.630205818993D+01 Exact polarizability: 80.969 0.000 72.820 0.000 0.000 55.242 Approx polarizability: 140.172 0.000 124.922 0.000 0.000 81.662 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 --- -530.1695 -9.9483 -0.0012 -0.0012 -0.0007 15.5682 Low frequencies --- 17.7551 135.5415 261.5190 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2087650 4.5706775 0.5198754 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 B1 A2 A1 Frequencies -- -530.1695 135.4851 261.5190 Red. masses -- 9.1548 2.2438 6.7653 Frc consts -- 1.5161 0.0243 0.2726 IR Inten -- 0.3351 0.0000 0.2865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.2095 384.7660 401.6141 Red. masses -- 4.4909 2.0929 1.7249 Frc consts -- 0.3045 0.1826 0.1639 IR Inten -- 0.0000 6.2489 2.0230 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.07 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.07 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.8415 437.0643 747.2335 Red. masses -- 2.0926 1.8396 1.4068 Frc consts -- 0.2011 0.2070 0.4628 IR Inten -- 0.1522 0.0652 0.0138 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.11 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.11 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.33 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.33 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.33 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.33 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.2265 782.9758 831.5568 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5060 0.3997 0.4467 IR Inten -- 39.6106 1.7081 23.3516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.05 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.05 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.6950 960.5718 981.7770 Red. masses -- 1.1886 1.0637 1.2357 Frc consts -- 0.5236 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.27 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 10 1 -0.16 0.29 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.2664 1012.9380 1020.0126 Red. masses -- 1.0831 1.3882 1.2414 Frc consts -- 0.6245 0.8392 0.7610 IR Inten -- 0.0932 0.2551 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.3385 1040.6529 1079.9629 Red. masses -- 1.4352 1.4127 1.3469 Frc consts -- 0.9099 0.9014 0.9256 IR Inten -- 0.1734 42.6797 0.0345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.42 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.42 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.2078 1284.7722 1286.7325 Red. masses -- 1.3321 1.3790 2.1736 Frc consts -- 0.9175 1.3412 2.1204 IR Inten -- 7.1794 0.8635 0.2283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9764 1305.1730 1447.6787 Red. masses -- 2.0201 1.2586 1.3212 Frc consts -- 1.9928 1.2632 1.6314 IR Inten -- 0.5675 0.0000 4.0063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1285 1542.5298 1556.7428 Red. masses -- 1.1881 1.3407 1.2924 Frc consts -- 1.4924 1.8796 1.8454 IR Inten -- 0.0000 0.3409 5.4786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.19 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.19 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.19 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.19 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2127 1639.2801 3135.4262 Red. masses -- 1.8793 3.4709 1.0842 Frc consts -- 2.7474 5.4954 6.2801 IR Inten -- 0.2029 0.0000 8.4902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.6317 3147.9242 3151.9147 Red. masses -- 1.0855 1.0583 1.0616 Frc consts -- 6.3006 6.1786 6.2139 IR Inten -- 33.3339 0.0000 10.8044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.13 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.3854 3163.0283 3226.2196 Red. masses -- 1.0553 1.0597 1.1166 Frc consts -- 6.1982 6.2464 6.8473 IR Inten -- 31.5505 5.1901 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.3242 3237.5244 3241.3088 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2113 14.5873 48.4994 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.24983 506.09980 791.57034 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21320 0.17114 0.10942 Rotational constants (GHZ): 4.44244 3.56598 2.27995 1 imaginary frequencies ignored. Zero-point vibrational energy 369537.4 (Joules/Mol) 88.32156 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.93 376.27 488.05 553.59 577.83 (Kelvin) 581.04 628.84 1075.10 1106.74 1126.53 1196.42 1244.10 1382.05 1412.56 1423.33 1457.39 1467.57 1492.50 1497.27 1553.82 1555.61 1848.50 1851.32 1861.74 1877.85 2082.88 2100.80 2219.35 2239.80 2266.38 2358.56 4511.17 4515.79 4529.16 4534.90 4542.77 4550.89 4641.80 4643.39 4658.07 4663.51 Zero-point correction= 0.140749 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148029 Thermal correction to Gibbs Free Energy= 0.111993 Sum of electronic and zero-point Energies= -234.402344 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395064 Sum of electronic and thermal Free Energies= -234.431100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.297 24.522 75.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.560 11.503 Vibration 1 0.613 1.918 2.867 Vibration 2 0.669 1.743 1.652 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.306899D-51 -51.513004 -118.613075 Total V=0 0.168683D+14 13.227070 30.456455 Vib (Bot) 0.145420D-63 -63.837377 -146.990993 Vib (Bot) 1 0.150260D+01 0.176842 0.407195 Vib (Bot) 2 0.742150D+00 -0.129508 -0.298204 Vib (Bot) 3 0.547679D+00 -0.261474 -0.602067 Vib (Bot) 4 0.468339D+00 -0.329440 -0.758564 Vib (Bot) 5 0.443275D+00 -0.353327 -0.813565 Vib (Bot) 6 0.440108D+00 -0.356441 -0.820735 Vib (Bot) 7 0.396451D+00 -0.401811 -0.925204 Vib (V=0) 0.799277D+01 0.902697 2.078537 Vib (V=0) 1 0.208360D+01 0.318815 0.734098 Vib (V=0) 2 0.139487D+01 0.144533 0.332799 Vib (V=0) 3 0.124159D+01 0.093977 0.216391 Vib (V=0) 4 0.118508D+01 0.073749 0.169814 Vib (V=0) 5 0.116820D+01 0.067518 0.155465 Vib (V=0) 6 0.116610D+01 0.066737 0.153669 Vib (V=0) 7 0.113810D+01 0.056181 0.129361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.722064D+05 4.858576 11.187284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022677 -0.000001601 0.000003755 2 6 0.000000000 -0.000025227 0.000027825 3 6 -0.000022677 -0.000001601 0.000003755 4 6 -0.000022677 0.000001601 0.000003755 5 6 0.000000000 0.000025227 0.000027825 6 6 0.000022677 0.000001601 0.000003755 7 1 -0.000002901 -0.000007838 -0.000010258 8 1 0.000000000 0.000004724 -0.000020537 9 1 0.000000000 -0.000004724 -0.000020537 10 1 -0.000006221 0.000002486 0.000002859 11 1 -0.000002901 0.000007838 -0.000010258 12 1 -0.000006221 -0.000002486 0.000002859 13 1 0.000002901 -0.000007838 -0.000010258 14 1 0.000006221 -0.000002486 0.000002859 15 1 0.000006221 0.000002486 0.000002859 16 1 0.000002901 0.000007838 -0.000010258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027825 RMS 0.000011855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022401 RMS 0.000008054 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. Eigenvalues --- -0.02078 0.00449 0.01844 0.01872 0.01910 Eigenvalues --- 0.01989 0.02067 0.02110 0.02346 0.02428 Eigenvalues --- 0.02509 0.02658 0.02743 0.03536 0.04048 Eigenvalues --- 0.09165 0.09307 0.09597 0.10260 0.11000 Eigenvalues --- 0.11402 0.11537 0.11680 0.13902 0.14506 Eigenvalues --- 0.17486 0.18155 0.21636 0.33204 0.33385 Eigenvalues --- 0.34397 0.35039 0.35049 0.35454 0.36403 Eigenvalues --- 0.36596 0.36610 0.38266 0.41982 0.47976 Eigenvalues --- 0.48835 0.518151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -2.08D-02 should be greater than 0.000000 Eigenvector: R2 R10 R5 R16 R22 1 0.39779 -0.39779 0.25845 -0.25845 0.25845 R14 D15 D8 D4 D10 1 -0.25845 -0.14402 0.14402 0.14402 -0.14402 Angle between quadratic step and forces= 65.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021828 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.32D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00001 0.00000 0.00002 0.00002 2.63281 R2 4.17080 0.00000 0.00000 -0.00058 -0.00058 4.17022 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 4.66511 0.00000 0.00000 -0.00030 -0.00030 4.66480 R5 5.01653 0.00000 0.00000 -0.00071 -0.00071 5.01582 R6 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R7 2.63279 0.00001 0.00000 0.00002 0.00002 2.63281 R8 5.39954 -0.00002 0.00000 -0.00058 -0.00058 5.39896 R9 2.06186 0.00002 0.00000 0.00007 0.00007 2.06192 R10 4.17080 0.00000 0.00000 -0.00058 -0.00058 4.17022 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R13 4.66511 0.00000 0.00000 -0.00030 -0.00030 4.66480 R14 5.01653 0.00000 0.00000 -0.00071 -0.00071 5.01582 R15 2.63279 0.00001 0.00000 0.00002 0.00002 2.63281 R16 5.01653 0.00000 0.00000 -0.00071 -0.00071 5.01582 R17 4.66511 0.00000 0.00000 -0.00030 -0.00030 4.66480 R18 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R19 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63279 0.00001 0.00000 0.00002 0.00002 2.63281 R21 2.06186 0.00002 0.00000 0.00007 0.00007 2.06192 R22 5.01653 0.00000 0.00000 -0.00071 -0.00071 5.01582 R23 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R24 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R25 4.66511 0.00000 0.00000 -0.00030 -0.00030 4.66480 A1 2.08967 -0.00001 0.00000 -0.00008 -0.00008 2.08959 A2 2.07590 0.00000 0.00000 -0.00001 -0.00001 2.07589 A3 1.99703 0.00001 0.00000 0.00010 0.00010 1.99713 A4 2.13391 0.00002 0.00000 0.00011 0.00011 2.13401 A5 2.04467 -0.00001 0.00000 -0.00008 -0.00008 2.04459 A6 2.04467 -0.00001 0.00000 -0.00008 -0.00008 2.04459 A7 2.08967 -0.00001 0.00000 -0.00008 -0.00008 2.08959 A8 2.07590 0.00000 0.00000 -0.00001 -0.00001 2.07589 A9 1.99703 0.00001 0.00000 0.00010 0.00010 1.99713 A10 2.07590 0.00000 0.00000 -0.00001 -0.00001 2.07589 A11 2.08967 -0.00001 0.00000 -0.00008 -0.00008 2.08959 A12 1.99703 0.00001 0.00000 0.00010 0.00010 1.99713 A13 2.13391 0.00002 0.00000 0.00011 0.00011 2.13401 A14 2.04467 -0.00001 0.00000 -0.00008 -0.00008 2.04459 A15 2.04467 -0.00001 0.00000 -0.00008 -0.00008 2.04459 A16 2.07590 0.00000 0.00000 -0.00001 -0.00001 2.07589 A17 2.08967 -0.00001 0.00000 -0.00008 -0.00008 2.08959 A18 1.99703 0.00001 0.00000 0.00010 0.00010 1.99713 D1 3.08368 -0.00001 0.00000 -0.00024 -0.00024 3.08345 D2 0.31780 0.00000 0.00000 -0.00008 -0.00008 0.31772 D3 -0.59380 0.00000 0.00000 -0.00019 -0.00019 -0.59399 D4 2.92351 0.00000 0.00000 -0.00004 -0.00004 2.92347 D5 -3.08368 0.00001 0.00000 0.00024 0.00024 -3.08345 D6 0.59380 0.00000 0.00000 0.00019 0.00019 0.59399 D7 -0.31780 0.00000 0.00000 0.00008 0.00008 -0.31772 D8 -2.92351 0.00000 0.00000 0.00004 0.00004 -2.92347 D9 -0.59380 0.00000 0.00000 -0.00019 -0.00019 -0.59399 D10 2.92351 0.00000 0.00000 -0.00004 -0.00004 2.92347 D11 3.08368 -0.00001 0.00000 -0.00024 -0.00024 3.08345 D12 0.31780 0.00000 0.00000 -0.00008 -0.00008 0.31772 D13 0.59380 0.00000 0.00000 0.00019 0.00019 0.59399 D14 -3.08368 0.00001 0.00000 0.00024 0.00024 -3.08345 D15 -2.92351 0.00000 0.00000 0.00004 0.00004 -2.92347 D16 -0.31780 0.00000 0.00000 0.00008 0.00008 -0.31772 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.589702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2071 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4687 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6546 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8573 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2071 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4687 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6546 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6546 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4687 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6546 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4687 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.7293 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.9402 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.4213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2639 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.1509 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1509 -DE/DX = 0.0 ! ! A7 A(2,3,13) 119.7293 -DE/DX = 0.0 ! ! A8 A(2,3,14) 118.9402 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.4213 -DE/DX = 0.0 ! ! A10 A(5,4,15) 118.9402 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.7293 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.4213 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.2639 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1509 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.1509 -DE/DX = 0.0 ! ! A16 A(5,6,10) 118.9402 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.7293 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.4213 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.6819 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.2086 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.022 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.5047 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.6819 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 34.022 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -18.2086 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -167.5047 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -34.022 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 167.5047 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.6819 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 18.2086 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 34.022 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.6819 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -167.5047 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -18.2086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-21|Freq|RB3LYP|6-31G(d)|C6H10|JDP07|12-Dec-2009|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq|| boathighfreq||0,1|C,1.2200838434,1.1035468728,0.176626252|C,0.,1.42865 55212,-0.4122226503|C,-1.2200838434,1.1035468728,0.176626252|C,-1.2200 838434,-1.1035468728,0.176626252|C,0.,-1.4286555212,-0.4122226503|C,1. 2200838434,-1.1035468728,0.176626252|H,2.147086782,1.3287958995,-0.344 3857051|H,0.,1.6152491715,-1.4872371697|H,0.,-1.6152491715,-1.48723716 97|H,1.3000551186,-1.1130266789,1.2604778632|H,2.147086782,-1.32879589 95,-0.3443857051|H,1.3000551186,1.1130266789,1.2604778632|H,-2.1470867 82,1.3287958995,-0.3443857051|H,-1.3000551186,1.1130266789,1.260477863 2|H,-1.3000551186,-1.1130266789,1.2604778632|H,-2.147086782,-1.3287958 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