Entering Link 1 = C:\G03W\l1.exe PID= 3312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\1_5_Hexadiene_QST2_Boat_v2_kga08_Re_OptFreqTS_DFT.chk ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- 1_5_Hexadiene_QST2_Boat_v2_kga08_Re_OptFreqTS_DFT ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20642 1.07001 0.17828 C 0. 1.3898 -0.41377 C -1.20642 1.07001 0.17828 C -1.20642 -1.07001 0.17828 C 0. -1.3898 -0.41377 C 1.20642 -1.07001 0.17828 H 2.12382 1.2761 -0.3406 H 0. 1.56694 -1.47546 H 0. -1.56694 -1.47546 H 1.28077 -1.09598 1.24997 H 2.12382 -1.2761 -0.3406 H 1.28077 1.09598 1.24997 H -2.12382 1.2761 -0.3406 H -1.28077 1.09598 1.24997 H -1.28077 -1.09598 1.24997 H -2.12382 -1.2761 -0.3406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4178 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.572 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0746 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7796 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0746 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4178 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.572 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.572 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4178 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0746 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.572 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0746 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4178 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6398 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8336 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7155 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.698 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4415 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4415 calculate D2E/DX2 analytically ! ! A7 A(2,3,13) 119.6398 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 118.8336 calculate D2E/DX2 analytically ! ! A9 A(13,3,14) 114.7155 calculate D2E/DX2 analytically ! ! A10 A(5,4,15) 118.8336 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 119.6398 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 114.7155 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.698 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.4415 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.4415 calculate D2E/DX2 analytically ! ! A16 A(5,6,10) 118.8336 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.6398 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 114.7155 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9904 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4006 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4243 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9858 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,13) -175.9904 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,14) 34.4243 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,13) -17.4006 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,14) -166.9858 calculate D2E/DX2 analytically ! ! D9 D(15,4,5,6) -34.4243 calculate D2E/DX2 analytically ! ! D10 D(15,4,5,9) 166.9858 calculate D2E/DX2 analytically ! ! D11 D(16,4,5,6) 175.9904 calculate D2E/DX2 analytically ! ! D12 D(16,4,5,9) 17.4006 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,10) 34.4243 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,11) -175.9904 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,10) -166.9858 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,11) -17.4006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206418 1.070009 0.178277 2 6 0 0.000000 1.389799 -0.413767 3 6 0 -1.206418 1.070009 0.178277 4 6 0 -1.206418 -1.070009 0.178277 5 6 0 0.000000 -1.389799 -0.413767 6 6 0 1.206418 -1.070009 0.178277 7 1 0 2.123820 1.276099 -0.340600 8 1 0 0.000000 1.566942 -1.475464 9 1 0 0.000000 -1.566942 -1.475464 10 1 0 1.280770 -1.095976 1.249970 11 1 0 2.123820 -1.276099 -0.340600 12 1 0 1.280770 1.095976 1.249970 13 1 0 -2.123820 1.276099 -0.340600 14 1 0 -1.280770 1.095976 1.249970 15 1 0 -1.280770 -1.095976 1.249970 16 1 0 -2.123820 -1.276099 -0.340600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381386 0.000000 3 C 2.412836 1.381386 0.000000 4 C 3.225129 2.802966 2.140018 0.000000 5 C 2.802966 2.779598 2.802966 1.381386 0.000000 6 C 2.140018 2.802966 3.225129 2.412836 1.381386 7 H 1.073933 2.128119 3.376713 4.106573 3.409249 8 H 2.106477 1.076374 2.106477 3.338235 3.141579 9 H 3.338235 3.141579 3.338235 2.106477 1.076374 10 H 2.417756 3.253839 3.467870 2.708377 2.120077 11 H 2.571980 3.409249 4.106573 3.376713 2.128119 12 H 1.074583 2.120077 2.708377 3.467870 3.253839 13 H 3.376713 2.128119 1.073933 2.571980 3.409249 14 H 2.708377 2.120077 1.074583 2.417756 3.253839 15 H 3.467870 3.253839 2.417756 1.074583 2.120077 16 H 4.106573 3.409249 2.571980 1.073933 2.128119 6 7 8 9 10 6 C 0.000000 7 H 2.571980 0.000000 8 H 3.338235 2.425514 0.000000 9 H 2.106477 3.725776 3.133884 0.000000 10 H 1.074583 2.977816 4.019887 3.047978 0.000000 11 H 1.073933 2.552198 3.725776 2.425514 1.809168 12 H 2.417756 1.809168 3.047978 4.019887 2.191952 13 H 4.106573 4.247640 2.425514 3.725776 4.443859 14 H 3.467870 3.762126 3.047978 4.019887 3.371371 15 H 2.708377 4.443859 4.019887 3.047978 2.561540 16 H 3.376713 4.955417 3.725776 2.425514 3.762126 11 12 13 14 15 11 H 0.000000 12 H 2.977816 0.000000 13 H 4.955417 3.762126 0.000000 14 H 4.443859 2.561540 1.809168 0.000000 15 H 3.762126 3.371371 2.977816 2.191952 0.000000 16 H 4.247640 4.443859 2.552198 2.977816 1.809168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206418 1.070009 0.178277 2 6 0 0.000000 1.389799 -0.413767 3 6 0 -1.206418 1.070009 0.178277 4 6 0 -1.206418 -1.070009 0.178277 5 6 0 0.000000 -1.389799 -0.413767 6 6 0 1.206418 -1.070009 0.178277 7 1 0 2.123820 1.276099 -0.340600 8 1 0 0.000000 1.566942 -1.475464 9 1 0 0.000000 -1.566942 -1.475464 10 1 0 1.280770 -1.095976 1.249970 11 1 0 2.123820 -1.276099 -0.340600 12 1 0 1.280770 1.095976 1.249970 13 1 0 -2.123820 1.276099 -0.340600 14 1 0 -1.280770 1.095976 1.249970 15 1 0 -1.280770 -1.095976 1.249970 16 1 0 -2.123820 -1.276099 -0.340600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349505 3.7588004 2.3801932 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 228.8311547905 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (A1) (B1) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.540487861 A.U. after 12 cycles Convg = 0.3409D-08 -V/T = 2.0087 S**2 = 0.0000 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. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 98 with in-core refinement. Isotropic polarizability for W= 0.000000 67.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -10.17908 -10.17908 -10.17908 -10.17908 -10.16592 Alpha occ. eigenvalues -- -10.16589 -0.80360 -0.75961 -0.69097 -0.63893 Alpha occ. eigenvalues -- -0.56778 -0.52627 -0.48261 -0.45117 -0.43952 Alpha occ. eigenvalues -- -0.39936 -0.38168 -0.37372 -0.35307 -0.34428 Alpha occ. eigenvalues -- -0.33455 -0.23462 -0.20695 Alpha virt. eigenvalues -- 0.00098 0.02218 0.09748 0.11797 0.13189 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17896 0.18951 0.19798 Alpha virt. eigenvalues -- 0.20292 0.23938 0.24196 0.26940 0.33062 Alpha virt. eigenvalues -- 0.36954 0.41467 0.48182 0.50554 0.54225 Alpha virt. eigenvalues -- 0.55707 0.55977 0.57928 0.61234 0.62064 Alpha virt. eigenvalues -- 0.64044 0.64999 0.67852 0.72209 0.74155 Alpha virt. eigenvalues -- 0.78724 0.80572 0.84661 0.86295 0.88310 Alpha virt. eigenvalues -- 0.88537 0.89223 0.90483 0.91749 0.93628 Alpha virt. eigenvalues -- 0.95227 0.96965 0.99342 1.02542 1.13156 Alpha virt. eigenvalues -- 1.15352 1.22154 1.24555 1.29290 1.42456 Alpha virt. eigenvalues -- 1.52195 1.55529 1.56355 1.63375 1.66421 Alpha virt. eigenvalues -- 1.73477 1.77622 1.82348 1.86832 1.91889 Alpha virt. eigenvalues -- 1.97191 2.03265 2.05898 2.07538 2.10062 Alpha virt. eigenvalues -- 2.10198 2.17879 2.19768 2.27052 2.27218 Alpha virt. eigenvalues -- 2.32449 2.33681 2.38858 2.52111 2.53120 Alpha virt. eigenvalues -- 2.59515 2.60994 2.77416 2.82973 2.87292 Alpha virt. eigenvalues -- 2.92559 4.14228 4.27740 4.31839 4.40362 Alpha virt. eigenvalues -- 4.43179 4.54734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096580 0.575892 -0.041915 -0.025133 -0.029067 0.108826 2 C 0.575892 4.717926 0.575892 -0.029067 -0.050050 -0.029067 3 C -0.041915 0.575892 5.096580 0.108826 -0.029067 -0.025133 4 C -0.025133 -0.029067 0.108826 5.096580 0.575892 -0.041915 5 C -0.029067 -0.050050 -0.029067 0.575892 4.717926 0.575892 6 C 0.108826 -0.029067 -0.025133 -0.041915 0.575892 5.096580 7 H 0.366586 -0.025950 0.005720 0.000257 0.000407 -0.008866 8 H -0.056235 0.380611 -0.056235 0.000435 -0.001403 0.000435 9 H 0.000435 -0.001403 0.000435 -0.056235 0.380611 -0.056235 10 H -0.014700 -0.001679 0.001410 -0.009740 -0.035303 0.372656 11 H -0.008866 0.000407 0.000257 0.005720 -0.025950 0.366586 12 H 0.372656 -0.035303 -0.009740 0.001410 -0.001679 -0.014700 13 H 0.005720 -0.025950 0.366586 -0.008866 0.000407 0.000257 14 H -0.009740 -0.035303 0.372656 -0.014700 -0.001679 0.001410 15 H 0.001410 -0.001679 -0.014700 0.372656 -0.035303 -0.009740 16 H 0.000257 0.000407 -0.008866 0.366586 -0.025950 0.005720 7 8 9 10 11 12 1 C 0.366586 -0.056235 0.000435 -0.014700 -0.008866 0.372656 2 C -0.025950 0.380611 -0.001403 -0.001679 0.000407 -0.035303 3 C 0.005720 -0.056235 0.000435 0.001410 0.000257 -0.009740 4 C 0.000257 0.000435 -0.056235 -0.009740 0.005720 0.001410 5 C 0.000407 -0.001403 0.380611 -0.035303 -0.025950 -0.001679 6 C -0.008866 0.000435 -0.056235 0.372656 0.366586 -0.014700 7 H 0.567242 -0.007529 0.000077 0.001114 -0.002166 -0.041994 8 H -0.007529 0.619755 -0.000457 -0.000072 0.000077 0.006188 9 H 0.000077 -0.000457 0.619755 0.006188 -0.007529 -0.000072 10 H 0.001114 -0.000072 0.006188 0.574960 -0.041994 -0.005140 11 H -0.002166 0.000077 -0.007529 -0.041994 0.567242 0.001114 12 H -0.041994 0.006188 -0.000072 -0.005140 0.001114 0.574960 13 H -0.000240 -0.007529 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006188 -0.000072 -0.000226 -0.000011 0.005336 15 H -0.000011 -0.000072 0.006188 0.005336 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007529 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009740 0.001410 0.000257 2 C -0.025950 -0.035303 -0.001679 0.000407 3 C 0.366586 0.372656 -0.014700 -0.008866 4 C -0.008866 -0.014700 0.372656 0.366586 5 C 0.000407 -0.001679 -0.035303 -0.025950 6 C 0.000257 0.001410 -0.009740 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007529 0.006188 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006188 -0.007529 10 H -0.000011 -0.000226 0.005336 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005336 -0.000226 -0.000011 13 H 0.567242 -0.041994 0.001114 -0.002166 14 H -0.041994 0.574960 -0.005140 0.001114 15 H 0.001114 -0.005140 0.574960 -0.041994 16 H -0.002166 0.001114 -0.041994 0.567242 Mulliken atomic charges: 1 1 C -0.342706 2 C -0.015682 3 C -0.342706 4 C -0.342706 5 C -0.015682 6 C -0.342706 7 H 0.145409 8 H 0.115765 9 H 0.115765 10 H 0.147256 11 H 0.145409 12 H 0.147256 13 H 0.145409 14 H 0.147256 15 H 0.147256 16 H 0.145409 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050041 2 C 0.100083 3 C -0.050041 4 C -0.050041 5 C 0.100083 6 C -0.050041 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 Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.077605 2 C -0.133733 3 C 0.077605 4 C 0.077605 5 C -0.133733 6 C 0.077605 7 H -0.004774 8 H 0.007389 9 H 0.007389 10 H -0.009659 11 H -0.004774 12 H -0.009659 13 H -0.004774 14 H -0.009659 15 H -0.009659 16 H -0.004774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063172 2 C -0.126345 3 C 0.063172 4 C 0.063172 5 C -0.126345 6 C 0.063172 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): = 585.5435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0558 Tot= 0.0558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5373 YY= -42.6502 ZZ= -35.4745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3500 YY= -4.7628 ZZ= 2.4128 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1653 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6077 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9844 YYYY= -413.3685 ZZZZ= -93.7991 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8699 XXZZ= -68.7269 YYZZ= -75.5405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288311547905D+02 E-N=-1.000081257371D+03 KE= 2.325241530394D+02 Symmetry A1 KE= 7.476244292172D+01 Symmetry A2 KE= 3.991004549475D+01 Symmetry B1 KE= 4.140465247972D+01 Symmetry B2 KE= 7.644701214318D+01 Exact polarizability: 78.150 0.000 69.262 0.000 0.000 53.929 Approx polarizability: 133.398 0.000 117.749 0.000 0.000 79.756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002091173 -0.002452668 -0.000873932 2 6 0.000000000 0.009521948 0.002124228 3 6 -0.002091173 -0.002452668 -0.000873932 4 6 -0.002091173 0.002452668 -0.000873932 5 6 0.000000000 -0.009521948 0.002124228 6 6 0.002091173 0.002452668 -0.000873932 7 1 0.008260184 0.002875075 -0.003761905 8 1 0.000000000 0.001052348 -0.010234592 9 1 0.000000000 -0.001052348 -0.010234592 10 1 0.001075466 -0.000755101 0.008691019 11 1 0.008260184 -0.002875075 -0.003761905 12 1 0.001075466 0.000755101 0.008691019 13 1 -0.008260184 0.002875075 -0.003761905 14 1 -0.001075466 0.000755101 0.008691019 15 1 -0.001075466 -0.000755101 0.008691019 16 1 -0.008260184 -0.002875075 -0.003761905 ------------------------------------------------------------------- Cartesian Forces: Max 0.010234592 RMS 0.004826823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012385426 RMS 0.004942472 Search for a saddle point. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02192 0.00579 0.01909 0.01919 0.02000 Eigenvalues --- 0.02051 0.02237 0.02274 0.02508 0.02576 Eigenvalues --- 0.02703 0.02889 0.02928 0.03758 0.04561 Eigenvalues --- 0.09269 0.09744 0.09805 0.10362 0.11124 Eigenvalues --- 0.11561 0.11689 0.11804 0.14077 0.14677 Eigenvalues --- 0.17969 0.18694 0.23286 0.35557 0.35798 Eigenvalues --- 0.37029 0.37985 0.38038 0.38055 0.39095 Eigenvalues --- 0.39218 0.39234 0.41326 0.45211 0.51969 Eigenvalues --- 0.52033 0.552931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08628 0.39739 -0.00962 0.11937 0.24974 R6 R7 R8 R9 R10 1 -0.00658 0.08628 0.00000 0.00000 -0.39739 R11 R12 R13 R14 R15 1 0.00962 0.00658 -0.11937 -0.24974 0.08628 R16 R17 R18 R19 R20 1 -0.24974 -0.11937 0.00658 0.00962 -0.08628 R21 R22 R23 R24 R25 1 0.00000 0.24974 -0.00658 -0.00962 0.11937 A1 A2 A3 A4 A5 1 0.05486 0.05092 0.02787 0.00000 0.00721 A6 A7 A8 A9 A10 1 -0.00721 -0.05486 -0.05092 -0.02787 -0.05092 A11 A12 A13 A14 A15 1 -0.05486 -0.02787 0.00000 -0.00721 0.00721 A16 A17 A18 D1 D2 1 0.05092 0.05486 0.02787 -0.13939 -0.13792 D3 D4 D5 D6 D7 1 0.14411 0.14558 -0.13939 0.14411 -0.13792 D8 D9 D10 D11 D12 1 0.14558 -0.14411 -0.14558 0.13939 0.13792 D13 D14 D15 D16 1 -0.14411 0.13939 -0.14558 0.13792 RFO step: Lambda0=0.000000000D+00 Lambda=-4.54983109D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02943077 RMS(Int)= 0.00013067 Iteration 2 RMS(Cart)= 0.00011106 RMS(Int)= 0.00003395 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.01239 0.00000 0.02321 0.02323 2.63367 R2 4.04405 -0.00165 0.00000 0.05713 0.05714 4.10119 R3 2.02944 0.00810 0.00000 0.02317 0.02315 2.05259 R4 4.56890 0.00084 0.00000 0.04773 0.04772 4.61662 R5 4.86034 0.00230 0.00000 0.08780 0.08783 4.94817 R6 2.03067 0.00837 0.00000 0.02210 0.02211 2.05278 R7 2.61044 0.01239 0.00000 0.02321 0.02323 2.63367 R8 5.25268 0.00480 0.00000 0.11220 0.11210 5.36478 R9 2.03405 0.01027 0.00000 0.02647 0.02647 2.06052 R10 4.04405 -0.00165 0.00000 0.05713 0.05714 4.10119 R11 2.02944 0.00810 0.00000 0.02317 0.02315 2.05259 R12 2.03067 0.00837 0.00000 0.02210 0.02211 2.05278 R13 4.56890 0.00084 0.00000 0.04774 0.04772 4.61662 R14 4.86034 0.00230 0.00000 0.08780 0.08783 4.94817 R15 2.61044 0.01239 0.00000 0.02321 0.02323 2.63367 R16 4.86034 0.00230 0.00000 0.08780 0.08783 4.94817 R17 4.56890 0.00084 0.00000 0.04773 0.04772 4.61662 R18 2.03067 0.00837 0.00000 0.02210 0.02211 2.05278 R19 2.02944 0.00810 0.00000 0.02317 0.02315 2.05259 R20 2.61044 0.01239 0.00000 0.02321 0.02323 2.63367 R21 2.03405 0.01027 0.00000 0.02647 0.02647 2.06052 R22 4.86034 0.00230 0.00000 0.08780 0.08783 4.94817 R23 2.03067 0.00837 0.00000 0.02210 0.02211 2.05278 R24 2.02944 0.00810 0.00000 0.02317 0.02315 2.05259 R25 4.56890 0.00084 0.00000 0.04774 0.04772 4.61662 A1 2.08811 0.00128 0.00000 0.00034 0.00032 2.08843 A2 2.07404 0.00021 0.00000 -0.00094 -0.00099 2.07305 A3 2.00216 -0.00094 0.00000 -0.00748 -0.00752 1.99464 A4 2.12403 0.00133 0.00000 0.00455 0.00445 2.12849 A5 2.04974 -0.00077 0.00000 -0.00502 -0.00504 2.04470 A6 2.04974 -0.00077 0.00000 -0.00502 -0.00504 2.04470 A7 2.08811 0.00128 0.00000 0.00034 0.00032 2.08843 A8 2.07404 0.00021 0.00000 -0.00094 -0.00099 2.07305 A9 2.00216 -0.00094 0.00000 -0.00748 -0.00752 1.99464 A10 2.07404 0.00021 0.00000 -0.00094 -0.00099 2.07305 A11 2.08811 0.00128 0.00000 0.00034 0.00032 2.08843 A12 2.00216 -0.00094 0.00000 -0.00748 -0.00752 1.99464 A13 2.12403 0.00133 0.00000 0.00455 0.00445 2.12849 A14 2.04974 -0.00077 0.00000 -0.00502 -0.00504 2.04470 A15 2.04974 -0.00077 0.00000 -0.00502 -0.00504 2.04470 A16 2.07404 0.00021 0.00000 -0.00094 -0.00099 2.07305 A17 2.08811 0.00128 0.00000 0.00034 0.00032 2.08843 A18 2.00216 -0.00094 0.00000 -0.00748 -0.00752 1.99464 D1 3.07161 -0.00098 0.00000 0.00226 0.00221 3.07383 D2 0.30370 -0.00018 0.00000 0.01993 0.01991 0.32361 D3 -0.60082 -0.00014 0.00000 -0.01660 -0.01662 -0.61744 D4 2.91445 0.00065 0.00000 0.00106 0.00108 2.91553 D5 -3.07161 0.00098 0.00000 -0.00226 -0.00221 -3.07383 D6 0.60082 0.00014 0.00000 0.01660 0.01662 0.61744 D7 -0.30370 0.00018 0.00000 -0.01993 -0.01991 -0.32361 D8 -2.91445 -0.00065 0.00000 -0.00106 -0.00108 -2.91553 D9 -0.60082 -0.00014 0.00000 -0.01660 -0.01662 -0.61744 D10 2.91445 0.00065 0.00000 0.00106 0.00108 2.91553 D11 3.07161 -0.00098 0.00000 0.00226 0.00221 3.07383 D12 0.30370 -0.00018 0.00000 0.01993 0.01991 0.32361 D13 0.60082 0.00014 0.00000 0.01660 0.01662 0.61744 D14 -3.07161 0.00098 0.00000 -0.00226 -0.00221 -3.07383 D15 -2.91445 -0.00065 0.00000 -0.00106 -0.00108 -2.91553 D16 -0.30370 0.00018 0.00000 -0.01993 -0.01991 -0.32361 Item Value Threshold Converged? Maximum Force 0.012385 0.000450 NO RMS Force 0.004942 0.000300 NO Maximum Displacement 0.071746 0.001800 NO RMS Displacement 0.029419 0.001200 NO Predicted change in Energy=-2.433725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218661 1.085129 0.176391 2 6 0 0.000000 1.419460 -0.411334 3 6 0 -1.218661 1.085129 0.176391 4 6 0 -1.218661 -1.085129 0.176391 5 6 0 0.000000 -1.419460 -0.411334 6 6 0 1.218661 -1.085129 0.176391 7 1 0 2.145529 1.307801 -0.344307 8 1 0 0.000000 1.604908 -1.485831 9 1 0 0.000000 -1.604908 -1.485831 10 1 0 1.299277 -1.103159 1.259530 11 1 0 2.145529 -1.307801 -0.344307 12 1 0 1.299277 1.103159 1.259530 13 1 0 -2.145529 1.307801 -0.344307 14 1 0 -1.299277 1.103159 1.259530 15 1 0 -1.299277 -1.103159 1.259530 16 1 0 -2.145529 -1.307801 -0.344307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393677 0.000000 3 C 2.437323 1.393677 0.000000 4 C 3.263520 2.846669 2.170258 0.000000 5 C 2.846669 2.838921 2.846669 1.393677 0.000000 6 C 2.170258 2.846669 3.263520 2.437323 1.393677 7 H 1.086183 2.149477 3.411522 4.161131 3.470697 8 H 2.125627 1.090382 2.125627 3.388867 3.209571 9 H 3.388867 3.209571 3.388867 2.125627 1.090382 10 H 2.443009 3.292949 3.507393 2.741081 2.140082 11 H 2.618458 3.470697 4.161131 3.411522 2.149477 12 H 1.086284 2.140082 2.741081 3.507393 3.292949 13 H 3.411522 2.149477 1.086183 2.618458 3.470697 14 H 2.741081 2.140082 1.086284 2.443009 3.292949 15 H 3.507393 3.292949 2.443009 1.086284 2.140082 16 H 4.161131 3.470697 2.618458 1.086183 2.149477 6 7 8 9 10 6 C 0.000000 7 H 2.618458 0.000000 8 H 3.388867 2.448396 0.000000 9 H 2.125627 3.793447 3.209816 0.000000 10 H 1.086284 3.016813 4.069245 3.078453 0.000000 11 H 1.086183 2.615601 3.793447 2.448396 1.824914 12 H 2.443009 1.824914 3.078453 4.069245 2.206318 13 H 4.161131 4.291057 2.448396 3.793447 4.500189 14 H 3.507393 3.805372 3.078453 4.069245 3.408860 15 H 2.741081 4.500189 4.069245 3.078453 2.598554 16 H 3.411522 5.025390 3.793447 2.448396 3.805372 11 12 13 14 15 11 H 0.000000 12 H 3.016813 0.000000 13 H 5.025390 3.805372 0.000000 14 H 4.500189 2.598554 1.824914 0.000000 15 H 3.805372 3.408860 3.016813 2.206318 0.000000 16 H 4.291057 4.500189 2.615601 3.016813 1.824914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.218661 1.085129 0.176682 2 6 0 0.000000 1.419460 -0.411043 3 6 0 -1.218661 1.085129 0.176682 4 6 0 -1.218661 -1.085129 0.176682 5 6 0 0.000000 -1.419460 -0.411043 6 6 0 1.218661 -1.085129 0.176682 7 1 0 2.145529 1.307801 -0.344016 8 1 0 0.000000 1.604908 -1.485540 9 1 0 0.000000 -1.604908 -1.485540 10 1 0 1.299277 -1.103159 1.259821 11 1 0 2.145529 -1.307801 -0.344016 12 1 0 1.299277 1.103159 1.259821 13 1 0 -2.145529 1.307801 -0.344016 14 1 0 -1.299277 1.103159 1.259821 15 1 0 -1.299277 -1.103159 1.259821 16 1 0 -2.145529 -1.307801 -0.344016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4518846 3.6426122 2.3127491 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 226.1070334274 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: 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.542978531 A.U. after 11 cycles Convg = 0.6041D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106110 0.000549742 -0.000072591 2 6 0.000000000 0.001259158 0.000256288 3 6 0.000106110 0.000549742 -0.000072591 4 6 0.000106110 -0.000549742 -0.000072591 5 6 0.000000000 -0.001259158 0.000256288 6 6 -0.000106110 -0.000549742 -0.000072591 7 1 0.000502098 0.000547750 -0.000256571 8 1 0.000000000 -0.000048036 -0.000526409 9 1 0.000000000 0.000048036 -0.000526409 10 1 0.000060831 -0.000259471 0.000464223 11 1 0.000502098 -0.000547750 -0.000256571 12 1 0.000060831 0.000259471 0.000464223 13 1 -0.000502098 0.000547750 -0.000256571 14 1 -0.000060831 0.000259471 0.000464223 15 1 -0.000060831 -0.000259471 0.000464223 16 1 -0.000502098 -0.000547750 -0.000256571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259158 RMS 0.000427056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000740517 RMS 0.000280118 Search for a saddle point. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02191 0.00616 0.01909 0.01919 0.02000 Eigenvalues --- 0.02052 0.02237 0.02274 0.02508 0.02576 Eigenvalues --- 0.02699 0.02881 0.02928 0.03758 0.04532 Eigenvalues --- 0.09267 0.09741 0.09803 0.10362 0.11124 Eigenvalues --- 0.11561 0.11689 0.11803 0.14076 0.14676 Eigenvalues --- 0.17969 0.18692 0.23285 0.35556 0.35798 Eigenvalues --- 0.36952 0.37946 0.37984 0.38038 0.39095 Eigenvalues --- 0.39167 0.39234 0.41326 0.45211 0.51969 Eigenvalues --- 0.52032 0.551061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08626 0.39885 -0.00959 0.11864 0.24970 R6 R7 R8 R9 R10 1 -0.00624 0.08626 0.00000 0.00000 -0.39885 R11 R12 R13 R14 R15 1 0.00959 0.00624 -0.11864 -0.24970 0.08626 R16 R17 R18 R19 R20 1 -0.24970 -0.11864 0.00624 0.00959 -0.08626 R21 R22 R23 R24 R25 1 0.00000 0.24970 -0.00624 -0.00959 0.11864 A1 A2 A3 A4 A5 1 0.05624 0.05198 0.02949 0.00000 0.00730 A6 A7 A8 A9 A10 1 -0.00730 -0.05624 -0.05198 -0.02949 -0.05198 A11 A12 A13 A14 A15 1 -0.05624 -0.02949 0.00000 -0.00730 0.00730 A16 A17 A18 D1 D2 1 0.05198 0.05624 0.02949 -0.13904 -0.13750 D3 D4 D5 D6 D7 1 0.14317 0.14471 -0.13904 0.14317 -0.13750 D8 D9 D10 D11 D12 1 0.14471 -0.14317 -0.14471 0.13904 0.13750 D13 D14 D15 D16 1 -0.14317 0.13904 -0.14471 0.13750 RFO step: Lambda0=0.000000000D+00 Lambda=-1.74116678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01109918 RMS(Int)= 0.00002082 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 0.00051 0.00000 0.00001 0.00001 2.63368 R2 4.10119 0.00023 0.00000 0.04911 0.04909 4.15028 R3 2.05259 0.00037 0.00000 0.00171 0.00170 2.05429 R4 4.61662 0.00025 0.00000 0.03522 0.03523 4.65184 R5 4.94817 0.00050 0.00000 0.04905 0.04905 4.99722 R6 2.05278 0.00036 0.00000 0.00130 0.00130 2.05408 R7 2.63367 0.00051 0.00000 0.00001 0.00001 2.63368 R8 5.36478 0.00074 0.00000 0.02546 0.02546 5.39025 R9 2.06052 0.00051 0.00000 0.00168 0.00168 2.06221 R10 4.10119 0.00023 0.00000 0.04911 0.04909 4.15028 R11 2.05259 0.00037 0.00000 0.00171 0.00170 2.05429 R12 2.05278 0.00036 0.00000 0.00130 0.00130 2.05408 R13 4.61662 0.00025 0.00000 0.03522 0.03523 4.65184 R14 4.94817 0.00050 0.00000 0.04905 0.04905 4.99722 R15 2.63367 0.00051 0.00000 0.00001 0.00001 2.63368 R16 4.94817 0.00050 0.00000 0.04905 0.04905 4.99722 R17 4.61662 0.00025 0.00000 0.03522 0.03523 4.65184 R18 2.05278 0.00036 0.00000 0.00130 0.00130 2.05408 R19 2.05259 0.00037 0.00000 0.00171 0.00170 2.05429 R20 2.63367 0.00051 0.00000 0.00001 0.00001 2.63368 R21 2.06052 0.00051 0.00000 0.00168 0.00168 2.06221 R22 4.94817 0.00050 0.00000 0.04905 0.04905 4.99722 R23 2.05278 0.00036 0.00000 0.00130 0.00130 2.05408 R24 2.05259 0.00037 0.00000 0.00171 0.00170 2.05429 R25 4.61662 0.00025 0.00000 0.03522 0.03523 4.65184 A1 2.08843 0.00000 0.00000 0.00051 0.00050 2.08893 A2 2.07305 0.00001 0.00000 0.00198 0.00197 2.07502 A3 1.99464 -0.00003 0.00000 0.00171 0.00170 1.99634 A4 2.12849 0.00005 0.00000 0.00406 0.00404 2.13253 A5 2.04470 -0.00005 0.00000 -0.00029 -0.00030 2.04440 A6 2.04470 -0.00005 0.00000 -0.00029 -0.00030 2.04440 A7 2.08843 0.00000 0.00000 0.00051 0.00050 2.08893 A8 2.07305 0.00001 0.00000 0.00198 0.00197 2.07502 A9 1.99464 -0.00003 0.00000 0.00171 0.00170 1.99634 A10 2.07305 0.00001 0.00000 0.00198 0.00197 2.07502 A11 2.08843 0.00000 0.00000 0.00051 0.00050 2.08893 A12 1.99464 -0.00003 0.00000 0.00171 0.00170 1.99634 A13 2.12849 0.00005 0.00000 0.00406 0.00404 2.13253 A14 2.04470 -0.00005 0.00000 -0.00029 -0.00030 2.04440 A15 2.04470 -0.00005 0.00000 -0.00029 -0.00030 2.04440 A16 2.07305 0.00001 0.00000 0.00198 0.00197 2.07502 A17 2.08843 0.00000 0.00000 0.00051 0.00050 2.08893 A18 1.99464 -0.00003 0.00000 0.00171 0.00170 1.99634 D1 3.07383 -0.00005 0.00000 0.00682 0.00682 3.08065 D2 0.32361 0.00008 0.00000 -0.00305 -0.00305 0.32055 D3 -0.61744 -0.00009 0.00000 0.01569 0.01570 -0.60174 D4 2.91553 0.00004 0.00000 0.00582 0.00583 2.92135 D5 -3.07383 0.00005 0.00000 -0.00682 -0.00682 -3.08065 D6 0.61744 0.00009 0.00000 -0.01569 -0.01570 0.60174 D7 -0.32361 -0.00008 0.00000 0.00305 0.00305 -0.32055 D8 -2.91553 -0.00004 0.00000 -0.00582 -0.00583 -2.92135 D9 -0.61744 -0.00009 0.00000 0.01569 0.01570 -0.60174 D10 2.91553 0.00004 0.00000 0.00582 0.00583 2.92135 D11 3.07383 -0.00005 0.00000 0.00682 0.00682 3.08065 D12 0.32361 0.00008 0.00000 -0.00305 -0.00305 0.32055 D13 0.61744 0.00009 0.00000 -0.01569 -0.01570 0.60174 D14 -3.07383 0.00005 0.00000 -0.00682 -0.00682 -3.08065 D15 -2.91553 -0.00004 0.00000 -0.00582 -0.00583 -2.92135 D16 -0.32361 -0.00008 0.00000 0.00305 0.00305 -0.32055 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.028699 0.001800 NO RMS Displacement 0.011099 0.001200 NO Predicted change in Energy=-8.892816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220029 1.098118 0.176664 2 6 0 0.000000 1.426198 -0.411758 3 6 0 -1.220029 1.098118 0.176664 4 6 0 -1.220029 -1.098118 0.176664 5 6 0 0.000000 -1.426198 -0.411758 6 6 0 1.220029 -1.098118 0.176664 7 1 0 2.147010 1.322987 -0.344768 8 1 0 0.000000 1.611802 -1.487131 9 1 0 0.000000 -1.611802 -1.487131 10 1 0 1.300499 -1.110585 1.260581 11 1 0 2.147010 -1.322987 -0.344768 12 1 0 1.300499 1.110585 1.260581 13 1 0 -2.147010 1.322987 -0.344768 14 1 0 -1.300499 1.110585 1.260581 15 1 0 -1.300499 -1.110585 1.260581 16 1 0 -2.147010 -1.322987 -0.344768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393681 0.000000 3 C 2.440058 1.393681 0.000000 4 C 3.282885 2.864765 2.196235 0.000000 5 C 2.864765 2.852395 2.864765 1.393681 0.000000 6 C 2.196235 2.864765 3.282885 2.440058 1.393681 7 H 1.087083 2.150533 3.414587 4.179783 3.488862 8 H 2.126160 1.091273 2.126160 3.405929 3.222711 9 H 3.405929 3.222711 3.405929 2.126160 1.091273 10 H 2.461650 3.305039 3.522258 2.743737 2.141875 11 H 2.644415 3.488862 4.179783 3.414587 2.150533 12 H 1.086971 2.141875 2.743737 3.522258 3.305039 13 H 3.414587 2.150533 1.087083 2.644415 3.488862 14 H 2.743737 2.141875 1.086971 2.461650 3.305039 15 H 3.522258 3.305039 2.461650 1.086971 2.141875 16 H 4.179783 3.488862 2.644415 1.087083 2.150533 6 7 8 9 10 6 C 0.000000 7 H 2.644415 0.000000 8 H 3.405929 2.449093 0.000000 9 H 2.126160 3.811513 3.223604 0.000000 10 H 1.086971 3.035786 4.080761 3.080980 0.000000 11 H 1.087083 2.645974 3.811513 2.449093 1.827249 12 H 2.461650 1.827249 3.080980 4.080761 2.221170 13 H 4.179783 4.294019 2.449093 3.811513 4.514945 14 H 3.522258 3.808881 3.080980 4.080761 3.420348 15 H 2.743737 4.514945 4.080761 3.080980 2.600998 16 H 3.414587 5.043787 3.811513 2.449093 3.808881 11 12 13 14 15 11 H 0.000000 12 H 3.035786 0.000000 13 H 5.043787 3.808881 0.000000 14 H 4.514945 2.600998 1.827249 0.000000 15 H 3.808881 3.420348 3.035786 2.221170 0.000000 16 H 4.294019 4.514945 2.645974 3.035786 1.827249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.220029 1.098118 0.176929 2 6 0 0.000000 1.426198 -0.411494 3 6 0 -1.220029 1.098118 0.176929 4 6 0 -1.220029 -1.098118 0.176929 5 6 0 0.000000 -1.426198 -0.411494 6 6 0 1.220029 -1.098118 0.176929 7 1 0 2.147010 1.322987 -0.344503 8 1 0 0.000000 1.611802 -1.486866 9 1 0 0.000000 -1.611802 -1.486866 10 1 0 1.300499 -1.110585 1.260846 11 1 0 2.147010 -1.322987 -0.344503 12 1 0 1.300499 1.110585 1.260846 13 1 0 -2.147010 1.322987 -0.344503 14 1 0 -1.300499 1.110585 1.260846 15 1 0 -1.300499 -1.110585 1.260846 16 1 0 -2.147010 -1.322987 -0.344503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428310 3.5876339 2.2887444 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 225.3733352518 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: 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543084905 A.U. after 10 cycles Convg = 0.6710D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088596 0.000267420 -0.000046470 2 6 0.000000000 0.000173364 0.000045065 3 6 0.000088596 0.000267420 -0.000046470 4 6 0.000088596 -0.000267420 -0.000046470 5 6 0.000000000 -0.000173364 0.000045065 6 6 -0.000088596 -0.000267420 -0.000046470 7 1 -0.000041157 0.000086340 0.000037873 8 1 0.000000000 -0.000023651 0.000090772 9 1 0.000000000 0.000023651 0.000090772 10 1 0.000000076 -0.000053105 -0.000059321 11 1 -0.000041157 -0.000086340 0.000037873 12 1 0.000000076 0.000053105 -0.000059321 13 1 0.000041157 0.000086340 0.000037873 14 1 -0.000000076 0.000053105 -0.000059321 15 1 -0.000000076 -0.000053105 -0.000059321 16 1 0.000041157 -0.000086340 0.000037873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267420 RMS 0.000099535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175334 RMS 0.000069079 Search for a saddle point. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02191 0.00479 0.01909 0.01919 0.02000 Eigenvalues --- 0.02052 0.02237 0.02274 0.02508 0.02576 Eigenvalues --- 0.02680 0.02845 0.02928 0.03758 0.04510 Eigenvalues --- 0.09268 0.09740 0.09805 0.10362 0.11124 Eigenvalues --- 0.11561 0.11689 0.11803 0.14077 0.14677 Eigenvalues --- 0.17968 0.18692 0.23286 0.35555 0.35798 Eigenvalues --- 0.36942 0.37942 0.37982 0.38038 0.39095 Eigenvalues --- 0.39164 0.39233 0.41326 0.45211 0.51969 Eigenvalues --- 0.52031 0.550721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08629 0.39858 -0.00970 0.11853 0.24989 R6 R7 R8 R9 R10 1 -0.00619 0.08629 0.00000 0.00000 -0.39858 R11 R12 R13 R14 R15 1 0.00970 0.00619 -0.11853 -0.24989 0.08629 R16 R17 R18 R19 R20 1 -0.24989 -0.11853 0.00619 0.00970 -0.08629 R21 R22 R23 R24 R25 1 0.00000 0.24989 -0.00619 -0.00970 0.11853 A1 A2 A3 A4 A5 1 0.05561 0.05116 0.02862 0.00000 0.00735 A6 A7 A8 A9 A10 1 -0.00735 -0.05561 -0.05116 -0.02862 -0.05116 A11 A12 A13 A14 A15 1 -0.05561 -0.02862 0.00000 -0.00735 0.00735 A16 A17 A18 D1 D2 1 0.05116 0.05561 0.02862 -0.13934 -0.13783 D3 D4 D5 D6 D7 1 0.14329 0.14480 -0.13934 0.14329 -0.13783 D8 D9 D10 D11 D12 1 0.14480 -0.14329 -0.14480 0.13934 0.13783 D13 D14 D15 D16 1 -0.14329 0.13934 -0.14480 0.13783 RFO step: Lambda0=0.000000000D+00 Lambda=-1.53440089D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391492 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63368 -0.00015 0.00000 -0.00081 -0.00081 2.63286 R2 4.15028 0.00013 0.00000 0.01874 0.01874 4.16902 R3 2.05429 -0.00010 0.00000 -0.00015 -0.00015 2.05414 R4 4.65184 0.00004 0.00000 0.01217 0.01217 4.66401 R5 4.99722 0.00010 0.00000 0.01746 0.01746 5.01468 R6 2.05408 -0.00008 0.00000 -0.00020 -0.00021 2.05387 R7 2.63368 -0.00015 0.00000 -0.00081 -0.00081 2.63286 R8 5.39025 0.00018 0.00000 0.00803 0.00803 5.39828 R9 2.06221 -0.00009 0.00000 -0.00022 -0.00022 2.06198 R10 4.15028 0.00013 0.00000 0.01874 0.01874 4.16902 R11 2.05429 -0.00010 0.00000 -0.00015 -0.00015 2.05414 R12 2.05408 -0.00008 0.00000 -0.00020 -0.00021 2.05387 R13 4.65184 0.00004 0.00000 0.01217 0.01217 4.66401 R14 4.99722 0.00010 0.00000 0.01746 0.01746 5.01468 R15 2.63368 -0.00015 0.00000 -0.00081 -0.00081 2.63286 R16 4.99722 0.00010 0.00000 0.01746 0.01746 5.01468 R17 4.65184 0.00004 0.00000 0.01217 0.01217 4.66401 R18 2.05408 -0.00008 0.00000 -0.00020 -0.00021 2.05387 R19 2.05429 -0.00010 0.00000 -0.00015 -0.00015 2.05414 R20 2.63368 -0.00015 0.00000 -0.00081 -0.00081 2.63286 R21 2.06221 -0.00009 0.00000 -0.00022 -0.00022 2.06198 R22 4.99722 0.00010 0.00000 0.01746 0.01746 5.01468 R23 2.05408 -0.00008 0.00000 -0.00020 -0.00021 2.05387 R24 2.05429 -0.00010 0.00000 -0.00015 -0.00015 2.05414 R25 4.65184 0.00004 0.00000 0.01217 0.01217 4.66401 A1 2.08893 0.00001 0.00000 0.00062 0.00062 2.08955 A2 2.07502 -0.00001 0.00000 0.00084 0.00084 2.07586 A3 1.99634 -0.00001 0.00000 0.00075 0.00075 1.99708 A4 2.13253 -0.00001 0.00000 0.00145 0.00144 2.13397 A5 2.04440 0.00000 0.00000 0.00017 0.00017 2.04456 A6 2.04440 0.00000 0.00000 0.00017 0.00017 2.04456 A7 2.08893 0.00001 0.00000 0.00062 0.00062 2.08955 A8 2.07502 -0.00001 0.00000 0.00084 0.00084 2.07586 A9 1.99634 -0.00001 0.00000 0.00075 0.00075 1.99708 A10 2.07502 -0.00001 0.00000 0.00084 0.00084 2.07586 A11 2.08893 0.00001 0.00000 0.00062 0.00062 2.08955 A12 1.99634 -0.00001 0.00000 0.00075 0.00075 1.99708 A13 2.13253 -0.00001 0.00000 0.00145 0.00144 2.13397 A14 2.04440 0.00000 0.00000 0.00017 0.00017 2.04456 A15 2.04440 0.00000 0.00000 0.00017 0.00017 2.04456 A16 2.07502 -0.00001 0.00000 0.00084 0.00084 2.07586 A17 2.08893 0.00001 0.00000 0.00062 0.00062 2.08955 A18 1.99634 -0.00001 0.00000 0.00075 0.00075 1.99708 D1 3.08065 0.00001 0.00000 0.00262 0.00262 3.08327 D2 0.32055 0.00002 0.00000 -0.00269 -0.00269 0.31786 D3 -0.60174 -0.00002 0.00000 0.00734 0.00734 -0.59439 D4 2.92135 -0.00001 0.00000 0.00202 0.00203 2.92338 D5 -3.08065 -0.00001 0.00000 -0.00262 -0.00262 -3.08327 D6 0.60174 0.00002 0.00000 -0.00734 -0.00734 0.59439 D7 -0.32055 -0.00002 0.00000 0.00269 0.00269 -0.31786 D8 -2.92135 0.00001 0.00000 -0.00202 -0.00203 -2.92338 D9 -0.60174 -0.00002 0.00000 0.00734 0.00734 -0.59439 D10 2.92135 -0.00001 0.00000 0.00202 0.00203 2.92338 D11 3.08065 0.00001 0.00000 0.00262 0.00262 3.08327 D12 0.32055 0.00002 0.00000 -0.00269 -0.00269 0.31786 D13 0.60174 0.00002 0.00000 -0.00734 -0.00734 0.59439 D14 -3.08065 -0.00001 0.00000 -0.00262 -0.00262 -3.08327 D15 -2.92135 0.00001 0.00000 -0.00202 -0.00203 -2.92338 D16 -0.32055 -0.00002 0.00000 0.00269 0.00269 -0.31786 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009804 0.001800 NO RMS Displacement 0.003915 0.001200 NO Predicted change in Energy=-7.694163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220138 1.103075 0.176684 2 6 0 0.000000 1.428322 -0.412065 3 6 0 -1.220138 1.103075 0.176684 4 6 0 -1.220138 -1.103075 0.176684 5 6 0 0.000000 -1.428322 -0.412065 6 6 0 1.220138 -1.103075 0.176684 7 1 0 2.147068 1.328175 -0.344576 8 1 0 0.000000 1.614737 -1.487177 9 1 0 0.000000 -1.614737 -1.487177 10 1 0 1.300256 -1.112841 1.260546 11 1 0 2.147068 -1.328175 -0.344576 12 1 0 1.300256 1.112841 1.260546 13 1 0 -2.147068 1.328175 -0.344576 14 1 0 -1.300256 1.112841 1.260546 15 1 0 -1.300256 -1.112841 1.260546 16 1 0 -2.147068 -1.328175 -0.344576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393250 0.000000 3 C 2.440275 1.393250 0.000000 4 C 3.289687 2.871120 2.206150 0.000000 5 C 2.871120 2.856645 2.871120 1.393250 0.000000 6 C 2.206150 2.871120 3.289687 2.440275 1.393250 7 H 1.087006 2.150462 3.414741 4.185781 3.494672 8 H 2.125786 1.091154 2.125786 3.412282 3.227395 9 H 3.412282 3.227395 3.412282 2.125786 1.091154 10 H 2.468088 3.308444 3.526673 2.743581 2.141919 11 H 2.653656 3.494672 4.185781 3.414741 2.150462 12 H 1.086863 2.141919 2.743581 3.526673 3.308444 13 H 3.414741 2.150462 1.087006 2.653656 3.494672 14 H 2.743581 2.141919 1.086863 2.468088 3.308444 15 H 3.526673 3.308444 2.468088 1.086863 2.141919 16 H 4.185781 3.494672 2.653656 1.087006 2.150462 6 7 8 9 10 6 C 0.000000 7 H 2.653656 0.000000 8 H 3.412282 2.448990 0.000000 9 H 2.125786 3.817875 3.229474 0.000000 10 H 1.086863 3.041721 4.084156 3.080997 0.000000 11 H 1.087006 2.656351 3.817875 2.448990 1.827533 12 H 2.468088 1.827533 3.080997 4.084156 2.225682 13 H 4.185781 4.294136 2.448990 3.817875 4.518741 14 H 3.526673 3.808783 3.080997 4.084156 3.422911 15 H 2.743581 4.518741 4.084156 3.080997 2.600511 16 H 3.414741 5.049337 3.817875 2.448990 3.808783 11 12 13 14 15 11 H 0.000000 12 H 3.041721 0.000000 13 H 5.049337 3.808783 0.000000 14 H 4.518741 2.600511 1.827533 0.000000 15 H 3.808783 3.422911 3.041721 2.225682 0.000000 16 H 4.294136 4.518741 2.656351 3.041721 1.827533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.220138 1.103075 0.177006 2 6 0 0.000000 1.428322 -0.411742 3 6 0 -1.220138 1.103075 0.177006 4 6 0 -1.220138 -1.103075 0.177006 5 6 0 0.000000 -1.428322 -0.411742 6 6 0 1.220138 -1.103075 0.177006 7 1 0 2.147068 1.328175 -0.344254 8 1 0 0.000000 1.614737 -1.486854 9 1 0 0.000000 -1.614737 -1.486854 10 1 0 1.300256 -1.112841 1.260868 11 1 0 2.147068 -1.328175 -0.344254 12 1 0 1.300256 1.112841 1.260868 13 1 0 -2.147068 1.328175 -0.344254 14 1 0 -1.300256 1.112841 1.260868 15 1 0 -1.300256 -1.112841 1.260868 16 1 0 -2.147068 -1.328175 -0.344254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421723 3.5681359 2.2807366 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 225.1566117226 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: 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) (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. SCF Done: E(RB+HF-LYP) = -234.543093036 A.U. after 8 cycles Convg = 0.1583D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004398 0.000015520 -0.000000892 2 6 0.000000000 0.000022341 -0.000011895 3 6 -0.000004398 0.000015520 -0.000000892 4 6 -0.000004398 -0.000015520 -0.000000892 5 6 0.000000000 -0.000022341 -0.000011895 6 6 0.000004398 -0.000015520 -0.000000892 7 1 -0.000015137 0.000003335 0.000009606 8 1 0.000000000 -0.000003323 0.000019119 9 1 0.000000000 0.000003323 0.000019119 10 1 -0.000001128 -0.000005444 -0.000012326 11 1 -0.000015137 -0.000003335 0.000009606 12 1 -0.000001128 0.000005444 -0.000012326 13 1 0.000015137 0.000003335 0.000009606 14 1 0.000001128 0.000005444 -0.000012326 15 1 0.000001128 -0.000005444 -0.000012326 16 1 0.000015137 -0.000003335 0.000009606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022341 RMS 0.000010348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019458 RMS 0.000008726 Search for a saddle point. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02191 0.00457 0.01909 0.01919 0.02000 Eigenvalues --- 0.02052 0.02237 0.02274 0.02508 0.02576 Eigenvalues --- 0.02681 0.02848 0.02928 0.03758 0.04513 Eigenvalues --- 0.09269 0.09740 0.09805 0.10362 0.11124 Eigenvalues --- 0.11561 0.11689 0.11803 0.14077 0.14677 Eigenvalues --- 0.17968 0.18693 0.23286 0.35555 0.35798 Eigenvalues --- 0.36914 0.37925 0.37982 0.38038 0.39095 Eigenvalues --- 0.39155 0.39233 0.41326 0.45211 0.51969 Eigenvalues --- 0.52031 0.550411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08630 0.39841 -0.00977 0.11848 0.25000 R6 R7 R8 R9 R10 1 -0.00617 0.08630 0.00000 0.00000 -0.39841 R11 R12 R13 R14 R15 1 0.00977 0.00617 -0.11848 -0.25000 0.08630 R16 R17 R18 R19 R20 1 -0.25000 -0.11848 0.00617 0.00977 -0.08630 R21 R22 R23 R24 R25 1 0.00000 0.25000 -0.00617 -0.00977 0.11848 A1 A2 A3 A4 A5 1 0.05527 0.05073 0.02815 0.00000 0.00737 A6 A7 A8 A9 A10 1 -0.00737 -0.05527 -0.05073 -0.02815 -0.05073 A11 A12 A13 A14 A15 1 -0.05527 -0.02815 0.00000 -0.00737 0.00737 A16 A17 A18 D1 D2 1 0.05073 0.05527 0.02815 -0.13951 -0.13801 D3 D4 D5 D6 D7 1 0.14336 0.14485 -0.13951 0.14336 -0.13801 D8 D9 D10 D11 D12 1 0.14485 -0.14336 -0.14485 0.13951 0.13801 D13 D14 D15 D16 1 -0.14336 0.13951 -0.14485 0.13801 RFO step: Lambda0=0.000000000D+00 Lambda=-7.30515330D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026956 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R2 4.16902 0.00001 0.00000 0.00119 0.00119 4.17021 R3 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05410 R4 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R5 5.01468 0.00000 0.00000 0.00113 0.00113 5.01581 R6 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R7 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R8 5.39828 0.00002 0.00000 0.00066 0.00066 5.39893 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R10 4.16902 0.00001 0.00000 0.00119 0.00119 4.17021 R11 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05410 R12 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R13 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R14 5.01468 0.00000 0.00000 0.00113 0.00113 5.01581 R15 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R16 5.01468 0.00000 0.00000 0.00113 0.00113 5.01581 R17 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R18 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R19 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05410 R20 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R22 5.01468 0.00000 0.00000 0.00113 0.00113 5.01581 R23 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R24 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05410 R25 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 A1 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A2 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A3 1.99708 0.00000 0.00000 0.00004 0.00004 1.99712 A4 2.13397 0.00000 0.00000 0.00005 0.00005 2.13402 A5 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A6 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A7 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A8 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A9 1.99708 0.00000 0.00000 0.00004 0.00004 1.99712 A10 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A11 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A12 1.99708 0.00000 0.00000 0.00004 0.00004 1.99712 A13 2.13397 0.00000 0.00000 0.00005 0.00005 2.13402 A14 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A15 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A16 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A17 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A18 1.99708 0.00000 0.00000 0.00004 0.00004 1.99712 D1 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D2 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 D3 -0.59439 0.00000 0.00000 0.00041 0.00041 -0.59398 D4 2.92338 0.00000 0.00000 0.00009 0.00009 2.92347 D5 -3.08327 0.00000 0.00000 -0.00018 -0.00018 -3.08345 D6 0.59439 0.00000 0.00000 -0.00041 -0.00041 0.59398 D7 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 D8 -2.92338 0.00000 0.00000 -0.00009 -0.00009 -2.92347 D9 -0.59439 0.00000 0.00000 0.00041 0.00041 -0.59398 D10 2.92338 0.00000 0.00000 0.00009 0.00009 2.92347 D11 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D12 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 D13 0.59439 0.00000 0.00000 -0.00041 -0.00041 0.59398 D14 -3.08327 0.00000 0.00000 -0.00018 -0.00018 -3.08345 D15 -2.92338 0.00000 0.00000 -0.00009 -0.00009 -2.92347 D16 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-3.652577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2061 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6537 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8566 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2061 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6537 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6537 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6537 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4681 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.7227 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.938 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2675 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.1448 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1448 -DE/DX = 0.0 ! ! A7 A(2,3,13) 119.7227 -DE/DX = 0.0 ! ! A8 A(2,3,14) 118.938 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.4245 -DE/DX = 0.0 ! ! A10 A(5,4,15) 118.938 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.7227 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.4245 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.2675 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1448 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.1448 -DE/DX = 0.0 ! ! A16 A(5,6,10) 118.938 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.7227 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.4245 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.6583 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.2119 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.0563 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.4973 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.6583 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 34.0563 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -18.2119 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -167.4973 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -34.0563 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 167.4973 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.6583 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 18.2119 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 34.0563 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.6583 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -167.4973 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -18.2119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220138 1.103075 0.176684 2 6 0 0.000000 1.428322 -0.412065 3 6 0 -1.220138 1.103075 0.176684 4 6 0 -1.220138 -1.103075 0.176684 5 6 0 0.000000 -1.428322 -0.412065 6 6 0 1.220138 -1.103075 0.176684 7 1 0 2.147068 1.328175 -0.344576 8 1 0 0.000000 1.614737 -1.487177 9 1 0 0.000000 -1.614737 -1.487177 10 1 0 1.300256 -1.112841 1.260546 11 1 0 2.147068 -1.328175 -0.344576 12 1 0 1.300256 1.112841 1.260546 13 1 0 -2.147068 1.328175 -0.344576 14 1 0 -1.300256 1.112841 1.260546 15 1 0 -1.300256 -1.112841 1.260546 16 1 0 -2.147068 -1.328175 -0.344576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393250 0.000000 3 C 2.440275 1.393250 0.000000 4 C 3.289687 2.871120 2.206150 0.000000 5 C 2.871120 2.856645 2.871120 1.393250 0.000000 6 C 2.206150 2.871120 3.289687 2.440275 1.393250 7 H 1.087006 2.150462 3.414741 4.185781 3.494672 8 H 2.125786 1.091154 2.125786 3.412282 3.227395 9 H 3.412282 3.227395 3.412282 2.125786 1.091154 10 H 2.468088 3.308444 3.526673 2.743581 2.141919 11 H 2.653656 3.494672 4.185781 3.414741 2.150462 12 H 1.086863 2.141919 2.743581 3.526673 3.308444 13 H 3.414741 2.150462 1.087006 2.653656 3.494672 14 H 2.743581 2.141919 1.086863 2.468088 3.308444 15 H 3.526673 3.308444 2.468088 1.086863 2.141919 16 H 4.185781 3.494672 2.653656 1.087006 2.150462 6 7 8 9 10 6 C 0.000000 7 H 2.653656 0.000000 8 H 3.412282 2.448990 0.000000 9 H 2.125786 3.817875 3.229474 0.000000 10 H 1.086863 3.041721 4.084156 3.080997 0.000000 11 H 1.087006 2.656351 3.817875 2.448990 1.827533 12 H 2.468088 1.827533 3.080997 4.084156 2.225682 13 H 4.185781 4.294136 2.448990 3.817875 4.518741 14 H 3.526673 3.808783 3.080997 4.084156 3.422911 15 H 2.743581 4.518741 4.084156 3.080997 2.600511 16 H 3.414741 5.049337 3.817875 2.448990 3.808783 11 12 13 14 15 11 H 0.000000 12 H 3.041721 0.000000 13 H 5.049337 3.808783 0.000000 14 H 4.518741 2.600511 1.827533 0.000000 15 H 3.808783 3.422911 3.041721 2.225682 0.000000 16 H 4.294136 4.518741 2.656351 3.041721 1.827533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.220138 1.103075 0.177006 2 6 0 0.000000 1.428322 -0.411742 3 6 0 -1.220138 1.103075 0.177006 4 6 0 -1.220138 -1.103075 0.177006 5 6 0 0.000000 -1.428322 -0.411742 6 6 0 1.220138 -1.103075 0.177006 7 1 0 2.147068 1.328175 -0.344254 8 1 0 0.000000 1.614737 -1.486854 9 1 0 0.000000 -1.614737 -1.486854 10 1 0 1.300256 -1.112841 1.260868 11 1 0 2.147068 -1.328175 -0.344254 12 1 0 1.300256 1.112841 1.260868 13 1 0 -2.147068 1.328175 -0.344254 14 1 0 -1.300256 1.112841 1.260868 15 1 0 -1.300256 -1.112841 1.260868 16 1 0 -2.147068 -1.328175 -0.344254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421723 3.5681359 2.2807366 ********************************************************************** 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 -- -10.18444 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47615 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36758 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22871 -0.21271 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09660 0.11579 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14032 0.17726 0.18741 0.19107 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40852 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60939 0.62012 Alpha virt. eigenvalues -- 0.64530 0.64803 0.67155 0.70492 0.72817 Alpha virt. eigenvalues -- 0.78200 0.79566 0.83967 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87696 0.88167 0.89969 0.91138 0.92629 Alpha virt. eigenvalues -- 0.94167 0.95473 0.98040 1.01378 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21500 1.21880 1.27790 1.42533 Alpha virt. eigenvalues -- 1.52995 1.53126 1.53263 1.60711 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78184 1.81258 1.86666 1.89400 Alpha virt. eigenvalues -- 1.96337 2.01949 2.05467 2.05783 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13719 2.17962 2.25902 2.25976 Alpha virt. eigenvalues -- 2.30135 2.31335 2.35459 2.50907 2.51900 Alpha virt. eigenvalues -- 2.56673 2.58143 2.76021 2.81149 2.85085 Alpha virt. eigenvalues -- 2.89328 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42738 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092670 0.566539 -0.042817 -0.021205 -0.023346 0.107733 2 C 0.566539 4.723913 0.566539 -0.023346 -0.041615 -0.023346 3 C -0.042817 0.566539 5.092670 0.107733 -0.023346 -0.021205 4 C -0.021205 -0.023346 0.107733 5.092670 0.566539 -0.042817 5 C -0.023346 -0.041615 -0.023346 0.566539 4.723913 0.566539 6 C 0.107733 -0.023346 -0.021205 -0.042817 0.566539 5.092670 7 H 0.364834 -0.025869 0.005212 0.000207 0.000375 -0.007195 8 H -0.054236 0.377115 -0.054236 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054236 0.377115 -0.054236 10 H -0.013127 -0.001342 0.001183 -0.008933 -0.035402 0.370467 11 H -0.007195 0.000375 0.000207 0.005212 -0.025869 0.364834 12 H 0.370467 -0.035402 -0.008933 0.001183 -0.001342 -0.013127 13 H 0.005212 -0.025869 0.364834 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035402 0.370467 -0.013127 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013127 0.370467 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364834 -0.025869 0.005212 7 8 9 10 11 12 1 C 0.364834 -0.054236 0.000339 -0.013127 -0.007195 0.370467 2 C -0.025869 0.377115 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054236 0.000339 0.001183 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054236 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377115 -0.035402 -0.025869 -0.001342 6 C -0.007195 0.000339 -0.054236 0.370467 0.364834 -0.013127 7 H 0.567535 -0.007039 0.000054 0.000863 -0.001475 -0.041533 8 H -0.007039 0.617646 -0.000315 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000315 0.617646 0.005750 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005750 0.575636 -0.041533 -0.003868 11 H -0.001475 0.000054 -0.007039 -0.041533 0.567535 0.000863 12 H -0.041533 0.005750 -0.000052 -0.003868 0.000863 0.575636 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005750 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025869 -0.035402 -0.001342 0.000375 3 C 0.364834 0.370467 -0.013127 -0.007195 4 C -0.007195 -0.013127 0.370467 0.364834 5 C 0.000375 -0.001342 -0.035402 -0.025869 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567535 -0.041533 0.000863 -0.001475 14 H -0.041533 0.575636 -0.003868 0.000863 15 H 0.000863 -0.003868 0.575636 -0.041533 16 H -0.001475 0.000863 -0.041533 0.567535 Mulliken atomic charges: 1 1 C -0.338325 2 C -0.020193 3 C -0.338325 4 C -0.338325 5 C -0.020193 6 C -0.338325 7 H 0.144303 8 H 0.117051 9 H 0.117051 10 H 0.145594 11 H 0.144303 12 H 0.145594 13 H 0.144303 14 H 0.145594 15 H 0.145594 16 H 0.144303 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048429 2 C 0.096858 3 C -0.048429 4 C -0.048429 5 C 0.096858 6 C -0.048429 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.4605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5683 YY= -42.4870 ZZ= -35.6117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3207 YY= -4.5980 ZZ= 2.2773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2148 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5457 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5275 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1276 YYYY= -436.0249 ZZZZ= -94.8302 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4654 XXZZ= -70.2660 YYZZ= -78.9992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251566117226D+02 E-N=-9.924606268472D+02 KE= 2.321693678138D+02 Symmetry A1 KE= 7.471305300513D+01 Symmetry A2 KE= 3.981802300861D+01 Symmetry B1 KE= 4.133566423002D+01 Symmetry B2 KE= 7.630262757009D+01 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|18-Mar-2011|0||# opt=(ca lcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity||1_5_Hexadiene _QST2_Boat_v2_kga08_Re_OptFreqTS_DFT||0,1|C,1.2201377305,1.1030748088, 0.1766835114|C,0.,1.4283223675,-0.4120648625|C,-1.2201377305,1.1030748 088,0.1766835114|C,-1.2201377305,-1.1030748088,0.1766835114|C,0.,-1.42 83223675,-0.4120648625|C,1.2201377305,-1.1030748088,0.1766835114|H,2.1 470679119,1.3281754283,-0.3445764659|H,0.,1.6147371667,-1.4871770509|H ,0.,-1.6147371667,-1.4871770509|H,1.3002556152,-1.1128410261,1.2605455 038|H,2.1470679119,-1.3281754283,-0.3445764659|H,1.3002556152,1.112841 0261,1.2605455038|H,-2.1470679119,1.3281754283,-0.3445764659|H,-1.3002 556152,1.1128410261,1.2605455038|H,-1.3002556152,-1.1128410261,1.26054 55038|H,-2.1470679119,-1.3281754283,-0.3445764659||Version=IA32W-G03Re vE.01|State=1-A1|HF=-234.543093|RMSD=1.583e-009|RMSF=1.035e-005|Therma l=0.|Dipole=0.,0.,0.0241695|PG=C02V [SGV(C2H2),X(C4H8)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 4 minutes 14.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 10:43:28 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------------------------------- 1_5_Hexadiene_QST2_Boat_v2_kga08_Re_OptFreqTS_DFT ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\1_5_Hexadiene_QST2_Boat_v2_kga08_Re_OptFreqTS_DFT.chk Charge = 0 Multiplicity = 1 C,0,1.2201377305,1.1030748088,0.1766835114 C,0,0.,1.4283223675,-0.4120648625 C,0,-1.2201377305,1.1030748088,0.1766835114 C,0,-1.2201377305,-1.1030748088,0.1766835114 C,0,0.,-1.4283223675,-0.4120648625 C,0,1.2201377305,-1.1030748088,0.1766835114 H,0,2.1470679119,1.3281754283,-0.3445764659 H,0,0.,1.6147371667,-1.4871770509 H,0,0.,-1.6147371667,-1.4871770509 H,0,1.3002556152,-1.1128410261,1.2605455038 H,0,2.1470679119,-1.3281754283,-0.3445764659 H,0,1.3002556152,1.1128410261,1.2605455038 H,0,-2.1470679119,1.3281754283,-0.3445764659 H,0,-1.3002556152,1.1128410261,1.2605455038 H,0,-1.3002556152,-1.1128410261,1.2605455038 H,0,-2.1470679119,-1.3281754283,-0.3445764659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2061 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4681 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6537 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8566 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2061 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4681 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6537 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6537 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4681 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6537 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4681 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.7227 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.938 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.4245 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.2675 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.1448 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1448 calculate D2E/DX2 analytically ! ! A7 A(2,3,13) 119.7227 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 118.938 calculate D2E/DX2 analytically ! ! A9 A(13,3,14) 114.4245 calculate D2E/DX2 analytically ! ! A10 A(5,4,15) 118.938 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 119.7227 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 114.4245 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.2675 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1448 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.1448 calculate D2E/DX2 analytically ! ! A16 A(5,6,10) 118.938 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.7227 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 114.4245 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.6583 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 18.2119 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.0563 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.4973 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,13) -176.6583 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,14) 34.0563 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,13) -18.2119 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,14) -167.4973 calculate D2E/DX2 analytically ! ! D9 D(15,4,5,6) -34.0563 calculate D2E/DX2 analytically ! ! D10 D(15,4,5,9) 167.4973 calculate D2E/DX2 analytically ! ! D11 D(16,4,5,6) 176.6583 calculate D2E/DX2 analytically ! ! D12 D(16,4,5,9) 18.2119 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,10) 34.0563 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,11) -176.6583 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,10) -167.4973 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,11) -18.2119 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220138 1.103075 0.176684 2 6 0 0.000000 1.428322 -0.412065 3 6 0 -1.220138 1.103075 0.176684 4 6 0 -1.220138 -1.103075 0.176684 5 6 0 0.000000 -1.428322 -0.412065 6 6 0 1.220138 -1.103075 0.176684 7 1 0 2.147068 1.328175 -0.344576 8 1 0 0.000000 1.614737 -1.487177 9 1 0 0.000000 -1.614737 -1.487177 10 1 0 1.300256 -1.112841 1.260546 11 1 0 2.147068 -1.328175 -0.344576 12 1 0 1.300256 1.112841 1.260546 13 1 0 -2.147068 1.328175 -0.344576 14 1 0 -1.300256 1.112841 1.260546 15 1 0 -1.300256 -1.112841 1.260546 16 1 0 -2.147068 -1.328175 -0.344576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393250 0.000000 3 C 2.440275 1.393250 0.000000 4 C 3.289687 2.871120 2.206150 0.000000 5 C 2.871120 2.856645 2.871120 1.393250 0.000000 6 C 2.206150 2.871120 3.289687 2.440275 1.393250 7 H 1.087006 2.150462 3.414741 4.185781 3.494672 8 H 2.125786 1.091154 2.125786 3.412282 3.227395 9 H 3.412282 3.227395 3.412282 2.125786 1.091154 10 H 2.468088 3.308444 3.526673 2.743581 2.141919 11 H 2.653656 3.494672 4.185781 3.414741 2.150462 12 H 1.086863 2.141919 2.743581 3.526673 3.308444 13 H 3.414741 2.150462 1.087006 2.653656 3.494672 14 H 2.743581 2.141919 1.086863 2.468088 3.308444 15 H 3.526673 3.308444 2.468088 1.086863 2.141919 16 H 4.185781 3.494672 2.653656 1.087006 2.150462 6 7 8 9 10 6 C 0.000000 7 H 2.653656 0.000000 8 H 3.412282 2.448990 0.000000 9 H 2.125786 3.817875 3.229474 0.000000 10 H 1.086863 3.041721 4.084156 3.080997 0.000000 11 H 1.087006 2.656351 3.817875 2.448990 1.827533 12 H 2.468088 1.827533 3.080997 4.084156 2.225682 13 H 4.185781 4.294136 2.448990 3.817875 4.518741 14 H 3.526673 3.808783 3.080997 4.084156 3.422911 15 H 2.743581 4.518741 4.084156 3.080997 2.600511 16 H 3.414741 5.049337 3.817875 2.448990 3.808783 11 12 13 14 15 11 H 0.000000 12 H 3.041721 0.000000 13 H 5.049337 3.808783 0.000000 14 H 4.518741 2.600511 1.827533 0.000000 15 H 3.808783 3.422911 3.041721 2.225682 0.000000 16 H 4.294136 4.518741 2.656351 3.041721 1.827533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.220138 1.103075 0.177006 2 6 0 0.000000 1.428322 -0.411742 3 6 0 -1.220138 1.103075 0.177006 4 6 0 -1.220138 -1.103075 0.177006 5 6 0 0.000000 -1.428322 -0.411742 6 6 0 1.220138 -1.103075 0.177006 7 1 0 2.147068 1.328175 -0.344254 8 1 0 0.000000 1.614737 -1.486854 9 1 0 0.000000 -1.614737 -1.486854 10 1 0 1.300256 -1.112841 1.260868 11 1 0 2.147068 -1.328175 -0.344254 12 1 0 1.300256 1.112841 1.260868 13 1 0 -2.147068 1.328175 -0.344254 14 1 0 -1.300256 1.112841 1.260868 15 1 0 -1.300256 -1.112841 1.260868 16 1 0 -2.147068 -1.328175 -0.344254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421723 3.5681359 2.2807366 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 225.1566117226 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: H:\COMP_MODULE_3\1_5_Hexadiene_QST2_Boat_v2_kga08_Re_OptFreqTS_DFT.chk 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. SCF Done: E(RB+HF-LYP) = -234.543093036 A.U. after 1 cycles Convg = 0.5913D-09 -V/T = 2.0102 S**2 = 0.0000 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. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -10.18444 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47615 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36758 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22871 -0.21271 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09660 0.11579 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14032 0.17726 0.18741 0.19107 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40852 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60939 0.62012 Alpha virt. eigenvalues -- 0.64530 0.64803 0.67155 0.70492 0.72817 Alpha virt. eigenvalues -- 0.78200 0.79566 0.83967 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87696 0.88167 0.89969 0.91138 0.92629 Alpha virt. eigenvalues -- 0.94167 0.95473 0.98040 1.01378 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21500 1.21880 1.27790 1.42533 Alpha virt. eigenvalues -- 1.52995 1.53126 1.53263 1.60711 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78184 1.81258 1.86666 1.89400 Alpha virt. eigenvalues -- 1.96337 2.01949 2.05467 2.05783 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13719 2.17962 2.25902 2.25976 Alpha virt. eigenvalues -- 2.30135 2.31335 2.35459 2.50907 2.51900 Alpha virt. eigenvalues -- 2.56673 2.58143 2.76021 2.81149 2.85085 Alpha virt. eigenvalues -- 2.89328 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42738 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092670 0.566539 -0.042817 -0.021205 -0.023346 0.107733 2 C 0.566539 4.723913 0.566539 -0.023346 -0.041615 -0.023346 3 C -0.042817 0.566539 5.092670 0.107733 -0.023346 -0.021205 4 C -0.021205 -0.023346 0.107733 5.092670 0.566539 -0.042817 5 C -0.023346 -0.041615 -0.023346 0.566539 4.723913 0.566539 6 C 0.107733 -0.023346 -0.021205 -0.042817 0.566539 5.092670 7 H 0.364834 -0.025869 0.005212 0.000207 0.000375 -0.007195 8 H -0.054236 0.377115 -0.054236 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054236 0.377115 -0.054236 10 H -0.013127 -0.001342 0.001183 -0.008933 -0.035402 0.370467 11 H -0.007195 0.000375 0.000207 0.005212 -0.025869 0.364834 12 H 0.370467 -0.035402 -0.008933 0.001183 -0.001342 -0.013127 13 H 0.005212 -0.025869 0.364834 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035402 0.370467 -0.013127 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013127 0.370467 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364834 -0.025869 0.005212 7 8 9 10 11 12 1 C 0.364834 -0.054236 0.000339 -0.013127 -0.007195 0.370467 2 C -0.025869 0.377115 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054236 0.000339 0.001183 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054236 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377115 -0.035402 -0.025869 -0.001342 6 C -0.007195 0.000339 -0.054236 0.370467 0.364834 -0.013127 7 H 0.567535 -0.007039 0.000054 0.000863 -0.001475 -0.041533 8 H -0.007039 0.617646 -0.000315 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000315 0.617646 0.005750 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005750 0.575636 -0.041533 -0.003868 11 H -0.001475 0.000054 -0.007039 -0.041533 0.567535 0.000863 12 H -0.041533 0.005750 -0.000052 -0.003868 0.000863 0.575636 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005750 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025869 -0.035402 -0.001342 0.000375 3 C 0.364834 0.370467 -0.013127 -0.007195 4 C -0.007195 -0.013127 0.370467 0.364834 5 C 0.000375 -0.001342 -0.035402 -0.025869 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567535 -0.041533 0.000863 -0.001475 14 H -0.041533 0.575636 -0.003868 0.000863 15 H 0.000863 -0.003868 0.575636 -0.041533 16 H -0.001475 0.000863 -0.041533 0.567535 Mulliken atomic charges: 1 1 C -0.338325 2 C -0.020193 3 C -0.338325 4 C -0.338325 5 C -0.020193 6 C -0.338325 7 H 0.144303 8 H 0.117051 9 H 0.117051 10 H 0.145594 11 H 0.144303 12 H 0.145594 13 H 0.144303 14 H 0.145594 15 H 0.145594 16 H 0.144303 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048429 2 C 0.096858 3 C -0.048429 4 C -0.048429 5 C 0.096858 6 C -0.048429 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 Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081514 2 C -0.122223 3 C 0.081514 4 C 0.081514 5 C -0.122223 6 C 0.081514 7 H -0.008568 8 H 0.004158 9 H 0.004158 10 H -0.013913 11 H -0.008568 12 H -0.013913 13 H -0.008568 14 H -0.013913 15 H -0.013913 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059033 2 C -0.118066 3 C 0.059033 4 C 0.059033 5 C -0.118066 6 C 0.059033 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): = 605.4605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5683 YY= -42.4870 ZZ= -35.6117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3207 YY= -4.5980 ZZ= 2.2773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2148 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5457 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5275 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1276 YYYY= -436.0249 ZZZZ= -94.8302 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4654 XXZZ= -70.2660 YYZZ= -78.9992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251566117226D+02 E-N=-9.924606265846D+02 KE= 2.321693677130D+02 Symmetry A1 KE= 7.471305297140D+01 Symmetry A2 KE= 3.981802299164D+01 Symmetry B1 KE= 4.133566420755D+01 Symmetry B2 KE= 7.630262754245D+01 Exact polarizability: 80.958 0.000 72.785 0.000 0.000 55.246 Approx polarizability: 140.127 0.000 124.853 0.000 0.000 81.671 Full mass-weighted force constant matrix: Low frequencies --- -530.5788 -7.2712 -0.0011 -0.0009 -0.0009 15.3098 Low frequencies --- 17.4573 135.6447 261.8569 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2064979 4.5802255 0.5197745 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 -- -530.5788 135.5895 261.8569 Red. masses -- 9.1596 2.2436 6.7732 Frc consts -- 1.5192 0.0243 0.2736 IR Inten -- 0.3347 0.0000 0.2883 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 -0.04 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 -0.04 -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 -0.04 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.04 -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 -- 339.4042 385.0036 401.6020 Red. masses -- 4.4919 2.0938 1.7250 Frc consts -- 0.3049 0.1829 0.1639 IR Inten -- 0.0000 6.3230 1.9711 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 0.02 -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 0.02 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.02 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 0.02 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.27 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.06 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 0.27 12 1 0.16 0.21 0.05 -0.06 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 -0.27 14 1 0.16 -0.21 -0.05 0.06 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.06 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 0.27 7 8 9 A1 A1 A1 Frequencies -- 404.0716 437.2174 747.6731 Red. masses -- 2.0927 1.8406 1.4066 Frc consts -- 0.2013 0.2073 0.4633 IR Inten -- 0.1494 0.0657 0.0131 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 -0.12 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 0.12 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 0.32 -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 0.32 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 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.32 -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 -- 769.5821 783.3621 831.8692 Red. masses -- 1.4516 1.1066 1.0966 Frc consts -- 0.5065 0.4001 0.4471 IR Inten -- 39.7950 1.6947 23.3300 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 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 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 -- 865.0943 960.7557 982.0531 Red. masses -- 1.1891 1.0634 1.2360 Frc consts -- 0.5243 0.5783 0.7023 IR Inten -- 0.0000 0.0000 2.4286 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 -0.28 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.28 -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 -- 989.5172 1013.1925 1020.3775 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6248 0.8398 0.7615 IR Inten -- 0.0931 0.2379 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 -- 1037.4691 1040.8056 1080.0939 Red. masses -- 1.4366 1.4139 1.3454 Frc consts -- 0.9110 0.9024 0.9247 IR Inten -- 0.1727 42.6109 0.0338 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 -0.14 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.43 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 -0.14 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 -0.14 -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 -0.14 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.3958 1284.8649 1286.6689 Red. masses -- 1.3306 1.3793 2.1731 Frc consts -- 0.9168 1.3416 2.1197 IR Inten -- 7.2647 0.8689 0.2263 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 -- 1293.9495 1305.2654 1447.7295 Red. masses -- 2.0190 1.2587 1.3210 Frc consts -- 1.9916 1.2635 1.6312 IR Inten -- 0.5657 0.0000 3.9942 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 -- 1460.1481 1542.4943 1556.7344 Red. masses -- 1.1880 1.3406 1.2922 Frc consts -- 1.4924 1.8793 1.8451 IR Inten -- 0.0000 0.3415 5.4685 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 0.20 -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 -0.20 -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 0.20 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 -0.20 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2119 1639.2471 3134.7999 Red. masses -- 1.8788 3.4699 1.0843 Frc consts -- 2.7466 5.4936 6.2781 IR Inten -- 0.2017 0.0000 8.5585 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 -- 3138.0073 3147.6539 3151.6278 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2983 6.1775 6.2122 IR Inten -- 33.3490 0.0000 10.7427 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 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 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 -- 3157.1352 3162.7628 3225.9569 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1972 6.2450 6.8462 IR Inten -- 31.5912 5.2447 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 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 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 -- 3227.0508 3237.2879 3241.0632 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8450 6.8837 6.8966 IR Inten -- 1.2052 14.5727 48.4822 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 -- 406.27447 505.79385 791.29750 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) 0.21319 0.17124 0.10946 Rotational constants (GHZ): 4.44217 3.56814 2.28074 1 imaginary frequencies ignored. Zero-point vibrational energy 369548.3 (Joules/Mol) 88.32416 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.08 376.75 488.33 553.93 577.82 (Kelvin) 581.37 629.06 1075.73 1107.26 1127.08 1196.87 1244.68 1382.31 1412.95 1423.69 1457.76 1468.09 1492.68 1497.49 1554.01 1555.89 1848.63 1851.23 1861.70 1877.98 2082.96 2100.82 2219.30 2239.79 2266.38 2358.51 4510.27 4514.89 4528.77 4534.48 4542.41 4550.50 4641.43 4643.00 4657.73 4663.16 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148031 Thermal correction to Gibbs Free Energy= 0.111999 Sum of electronic and zero-point Energies= -234.402340 Sum of electronic and thermal Energies= -234.396006 Sum of electronic and thermal Enthalpies= -234.395062 Sum of electronic and thermal Free Energies= -234.431094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.514 75.835 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.211 Vibrational 90.521 18.553 11.494 Vibration 1 0.613 1.918 2.865 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.304754D-51 -51.516051 -118.620090 Total V=0 0.168241D+14 13.225931 30.453831 Vib (Bot) 0.144467D-63 -63.840231 -146.997563 Vib (Bot) 1 0.150140D+01 0.176496 0.406398 Vib (Bot) 2 0.741068D+00 -0.130142 -0.299663 Vib (Bot) 3 0.547297D+00 -0.261777 -0.602764 Vib (Bot) 4 0.467971D+00 -0.329781 -0.759349 Vib (Bot) 5 0.443292D+00 -0.353310 -0.813526 Vib (Bot) 6 0.439782D+00 -0.356762 -0.821475 Vib (Bot) 7 0.396264D+00 -0.402016 -0.925676 Vib (V=0) 0.797537D+01 0.901751 2.076358 Vib (V=0) 1 0.208247D+01 0.318578 0.733553 Vib (V=0) 2 0.139397D+01 0.144253 0.332156 Vib (V=0) 3 0.124131D+01 0.093879 0.216164 Vib (V=0) 4 0.118483D+01 0.073657 0.169602 Vib (V=0) 5 0.116821D+01 0.067522 0.155475 Vib (V=0) 6 0.116589D+01 0.066657 0.153484 Vib (V=0) 7 0.113798D+01 0.056137 0.129259 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721743D+05 4.858383 11.186840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004397 0.000015521 -0.000000901 2 6 0.000000000 0.000022342 -0.000011901 3 6 -0.000004397 0.000015521 -0.000000901 4 6 -0.000004397 -0.000015521 -0.000000901 5 6 0.000000000 -0.000022342 -0.000011901 6 6 0.000004397 -0.000015521 -0.000000901 7 1 -0.000015138 0.000003335 0.000009608 8 1 0.000000000 -0.000003324 0.000019126 9 1 0.000000000 0.000003324 0.000019126 10 1 -0.000001128 -0.000005444 -0.000012320 11 1 -0.000015138 -0.000003335 0.000009608 12 1 -0.000001128 0.000005444 -0.000012320 13 1 0.000015138 0.000003335 0.000009608 14 1 0.000001128 0.000005444 -0.000012320 15 1 0.000001128 -0.000005444 -0.000012320 16 1 0.000015138 -0.000003335 0.000009608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022342 RMS 0.000010349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019460 RMS 0.000008726 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02082 0.00450 0.01844 0.01874 0.01909 Eigenvalues --- 0.01989 0.02069 0.02112 0.02348 0.02429 Eigenvalues --- 0.02511 0.02659 0.02745 0.03535 0.04053 Eigenvalues --- 0.09166 0.09306 0.09597 0.10260 0.11000 Eigenvalues --- 0.11403 0.11536 0.11680 0.13903 0.14508 Eigenvalues --- 0.17486 0.18154 0.21646 0.33199 0.33379 Eigenvalues --- 0.34392 0.35026 0.35036 0.35448 0.36398 Eigenvalues --- 0.36592 0.36606 0.38261 0.41984 0.47979 Eigenvalues --- 0.48826 0.518031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08764 0.39783 -0.01042 0.11957 0.25825 R6 R7 R8 R9 R10 1 -0.00658 0.08764 0.00000 0.00000 -0.39783 R11 R12 R13 R14 R15 1 0.01042 0.00658 -0.11957 -0.25825 0.08764 R16 R17 R18 R19 R20 1 -0.25825 -0.11957 0.00658 0.01042 -0.08764 R21 R22 R23 R24 R25 1 0.00000 0.25825 -0.00658 -0.01042 0.11957 A1 A2 A3 A4 A5 1 0.05467 0.04977 0.02621 0.00000 0.00785 A6 A7 A8 A9 A10 1 -0.00785 -0.05467 -0.04977 -0.02621 -0.04977 A11 A12 A13 A14 A15 1 -0.05467 -0.02621 0.00000 -0.00785 0.00785 A16 A17 A18 D1 D2 1 0.04977 0.05467 0.02621 -0.13264 -0.13105 D3 D4 D5 D6 D7 1 0.14249 0.14408 -0.13264 0.14249 -0.13105 D8 D9 D10 D11 D12 1 0.14408 -0.14249 -0.14408 0.13264 0.13105 D13 D14 D15 D16 1 -0.14249 0.13264 -0.14408 0.13105 Angle between quadratic step and forces= 71.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027279 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R2 4.16902 0.00001 0.00000 0.00120 0.00120 4.17022 R3 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05409 R4 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R5 5.01468 0.00000 0.00000 0.00113 0.00113 5.01582 R6 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R7 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R8 5.39828 0.00002 0.00000 0.00068 0.00068 5.39896 R9 2.06198 -0.00002 0.00000 -0.00006 -0.00006 2.06192 R10 4.16902 0.00001 0.00000 0.00120 0.00120 4.17022 R11 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05409 R12 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R13 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R14 5.01468 0.00000 0.00000 0.00113 0.00113 5.01582 R15 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R16 5.01468 0.00000 0.00000 0.00113 0.00113 5.01582 R17 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R18 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R19 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05409 R20 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R21 2.06198 -0.00002 0.00000 -0.00006 -0.00006 2.06192 R22 5.01468 0.00000 0.00000 0.00113 0.00113 5.01582 R23 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R24 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05409 R25 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 A1 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A2 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A3 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A4 2.13397 0.00000 0.00000 0.00004 0.00004 2.13401 A5 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A6 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A7 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A8 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A9 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A10 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A11 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A12 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A13 2.13397 0.00000 0.00000 0.00004 0.00004 2.13401 A14 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A15 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A16 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A17 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A18 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 D1 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D2 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 D3 -0.59439 0.00000 0.00000 0.00041 0.00041 -0.59399 D4 2.92338 0.00000 0.00000 0.00009 0.00009 2.92347 D5 -3.08327 0.00000 0.00000 -0.00018 -0.00018 -3.08345 D6 0.59439 0.00000 0.00000 -0.00041 -0.00041 0.59399 D7 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 D8 -2.92338 0.00000 0.00000 -0.00009 -0.00009 -2.92347 D9 -0.59439 0.00000 0.00000 0.00041 0.00041 -0.59399 D10 2.92338 0.00000 0.00000 0.00009 0.00009 2.92347 D11 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D12 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 D13 0.59439 0.00000 0.00000 -0.00041 -0.00041 0.59399 D14 -3.08327 0.00000 0.00000 -0.00018 -0.00018 -3.08345 D15 -2.92338 0.00000 0.00000 -0.00009 -0.00009 -2.92347 D16 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-3.721256D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2061 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6537 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8566 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2061 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6537 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6537 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6537 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4681 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.7227 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.938 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2675 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.1448 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1448 -DE/DX = 0.0 ! ! A7 A(2,3,13) 119.7227 -DE/DX = 0.0 ! ! A8 A(2,3,14) 118.938 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.4245 -DE/DX = 0.0 ! ! A10 A(5,4,15) 118.938 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.7227 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.4245 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.2675 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1448 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.1448 -DE/DX = 0.0 ! ! A16 A(5,6,10) 118.938 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.7227 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.4245 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.6583 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.2119 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.0563 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.4973 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.6583 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 34.0563 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -18.2119 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -167.4973 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -34.0563 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 167.4973 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.6583 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 18.2119 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 34.0563 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.6583 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -167.4973 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 10:46:44 2011.