Entering Link 1 = C:\G03W\l1.exe PID= 3212. 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 17-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\tsboat6g31.chk ------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g 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=6,11=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=6,11=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; ---- boat ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20641 1.07001 0.17831 C 0. 1.3898 -0.41384 C -1.20641 1.07001 0.17831 C -1.20641 -1.07001 0.17831 C 0. -1.3898 -0.41384 C 1.20641 -1.07001 0.17831 H 2.12382 1.27624 -0.34049 H 0. 1.56708 -1.47551 H 0. -1.56708 -1.47551 H 1.28077 -1.09594 1.24991 H 2.12382 -1.27624 -0.34049 H 1.28077 1.09594 1.24991 H -2.12382 1.27624 -0.34049 H -1.28077 1.09594 1.24991 H -1.28077 -1.09594 1.24991 H -2.12382 -1.27624 -0.34049 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) 2.4177 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5721 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0745 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) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4177 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5721 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5721 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4177 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0745 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) 2.5721 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0745 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4177 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6369 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8387 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7105 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6912 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4466 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4466 calculate D2E/DX2 analytically ! ! A7 A(2,3,13) 119.6369 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 118.8387 calculate D2E/DX2 analytically ! ! A9 A(13,3,14) 114.7105 calculate D2E/DX2 analytically ! ! A10 A(5,4,15) 118.8387 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 119.6369 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 114.7105 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6912 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.4466 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.4466 calculate D2E/DX2 analytically ! ! A16 A(5,6,10) 118.8387 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.6369 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 114.7105 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0027 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4011 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4196 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9788 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,13) -176.0027 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,14) 34.4196 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,13) -17.4011 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,14) -166.9788 calculate D2E/DX2 analytically ! ! D9 D(15,4,5,6) -34.4196 calculate D2E/DX2 analytically ! ! D10 D(15,4,5,9) 166.9788 calculate D2E/DX2 analytically ! ! D11 D(16,4,5,6) 176.0027 calculate D2E/DX2 analytically ! ! D12 D(16,4,5,9) 17.4011 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,10) 34.4196 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,11) -176.0027 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,10) -166.9788 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,11) -17.4011 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 1.206410 1.070008 0.178307 2 6 0 0.000000 1.389803 -0.413837 3 6 0 -1.206410 1.070008 0.178307 4 6 0 -1.206410 -1.070008 0.178307 5 6 0 0.000000 -1.389803 -0.413837 6 6 0 1.206410 -1.070008 0.178307 7 1 0 2.123818 1.276239 -0.340490 8 1 0 0.000000 1.567084 -1.475507 9 1 0 0.000000 -1.567084 -1.475507 10 1 0 1.280769 -1.095938 1.249909 11 1 0 2.123818 -1.276239 -0.340490 12 1 0 1.280769 1.095938 1.249909 13 1 0 -2.123818 1.276239 -0.340490 14 1 0 -1.280769 1.095938 1.249909 15 1 0 -1.280769 -1.095938 1.249909 16 1 0 -2.123818 -1.276239 -0.340490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381423 0.000000 3 C 2.412820 1.381423 0.000000 4 C 3.225115 2.802986 2.140016 0.000000 5 C 2.802986 2.779606 2.802986 1.381423 0.000000 6 C 2.140016 2.802986 3.225115 2.412820 1.381423 7 H 1.073927 2.128116 3.376700 4.106634 3.409364 8 H 2.106564 1.076370 2.106564 3.338380 3.141707 9 H 3.338380 3.141707 3.338380 2.106564 1.076370 10 H 2.417681 3.253817 3.467811 2.708332 2.120089 11 H 2.572093 3.409364 4.106634 3.376700 2.128116 12 H 1.074492 2.120089 2.708332 3.467811 3.253817 13 H 3.376700 2.128116 1.073927 2.572093 3.409364 14 H 2.708332 2.120089 1.074492 2.417681 3.253817 15 H 3.467811 3.253817 2.417681 1.074492 2.120089 16 H 4.106634 3.409364 2.572093 1.073927 2.128116 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338380 2.425584 0.000000 9 H 2.106564 3.726037 3.134168 0.000000 10 H 1.074492 2.977805 4.019944 3.047990 0.000000 11 H 1.073927 2.552478 3.726037 2.425584 1.809035 12 H 2.417681 1.809035 3.047990 4.019944 2.191876 13 H 4.106634 4.247636 2.425584 3.726037 4.443850 14 H 3.467811 3.762059 3.047990 4.019944 3.371320 15 H 2.708332 4.443850 4.019944 3.047990 2.561538 16 H 3.376700 4.955558 3.726037 2.425584 3.762059 11 12 13 14 15 11 H 0.000000 12 H 2.977805 0.000000 13 H 4.955558 3.762059 0.000000 14 H 4.443850 2.561538 1.809035 0.000000 15 H 3.762059 3.371320 2.977805 2.191876 0.000000 16 H 4.247636 4.443850 2.552478 2.977805 1.809035 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 1.206410 1.070008 0.178307 2 6 0 0.000000 1.389803 -0.413837 3 6 0 -1.206410 1.070008 0.178307 4 6 0 -1.206410 -1.070008 0.178307 5 6 0 0.000000 -1.389803 -0.413837 6 6 0 1.206410 -1.070008 0.178307 7 1 0 2.123818 1.276239 -0.340490 8 1 0 0.000000 1.567084 -1.475507 9 1 0 0.000000 -1.567084 -1.475507 10 1 0 1.280769 -1.095938 1.249909 11 1 0 2.123818 -1.276239 -0.340490 12 1 0 1.280769 1.095938 1.249909 13 1 0 -2.123818 1.276239 -0.340490 14 1 0 -1.280769 1.095938 1.249909 15 1 0 -1.280769 -1.095938 1.249909 16 1 0 -2.123818 -1.276239 -0.340490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349396 3.7587051 2.3801799 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8301386029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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) (B2) (B1) (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) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707158. 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) = -234.489471197 A.U. after 12 cycles Convg = 0.2631D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. 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. 13 vectors were produced by pass 4. 5 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 92 with in-core refinement. Isotropic polarizability for W= 0.000000 66.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17554 -10.17551 -10.17551 -10.17550 -10.16335 Alpha occ. eigenvalues -- -10.16327 -0.80848 -0.76438 -0.69423 -0.64264 Alpha occ. eigenvalues -- -0.56993 -0.52843 -0.48602 -0.45476 -0.44298 Alpha occ. eigenvalues -- -0.40303 -0.38407 -0.37443 -0.35491 -0.34574 Alpha occ. eigenvalues -- -0.33503 -0.23532 -0.20826 Alpha virt. eigenvalues -- 0.00190 0.02351 0.09745 0.11745 0.13122 Alpha virt. eigenvalues -- 0.14487 0.14713 0.17780 0.18919 0.19642 Alpha virt. eigenvalues -- 0.20215 0.23893 0.24122 0.27107 0.33247 Alpha virt. eigenvalues -- 0.36999 0.41577 0.49893 0.53138 0.55547 Alpha virt. eigenvalues -- 0.57521 0.59223 0.59375 0.63258 0.64970 Alpha virt. eigenvalues -- 0.66569 0.66768 0.69992 0.74637 0.75346 Alpha virt. eigenvalues -- 0.80745 0.82148 0.86297 0.88632 0.88992 Alpha virt. eigenvalues -- 0.91083 0.93028 0.96397 0.96885 0.97451 Alpha virt. eigenvalues -- 0.99045 1.00549 1.01958 1.08789 1.17882 Alpha virt. eigenvalues -- 1.18345 1.29349 1.36978 1.45804 1.72140 Alpha virt. eigenvalues -- 1.84257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090746 0.545392 -0.051247 -0.025208 -0.031448 0.112501 2 C 0.545392 4.801671 0.545392 -0.031448 -0.057939 -0.031448 3 C -0.051247 0.545392 5.090746 0.112501 -0.031448 -0.025208 4 C -0.025208 -0.031448 0.112501 5.090746 0.545392 -0.051247 5 C -0.031448 -0.057939 -0.031448 0.545392 4.801671 0.545392 6 C 0.112501 -0.031448 -0.025208 -0.051247 0.545392 5.090746 7 H 0.366106 -0.026715 0.005866 0.000256 0.000367 -0.009574 8 H -0.053372 0.383908 -0.053372 0.000373 -0.001330 0.000373 9 H 0.000373 -0.001330 0.000373 -0.053372 0.383908 -0.053372 10 H -0.015447 -0.001654 0.001294 -0.008880 -0.041733 0.377919 11 H -0.009574 0.000367 0.000256 0.005866 -0.026715 0.366106 12 H 0.377919 -0.041733 -0.008880 0.001294 -0.001654 -0.015447 13 H 0.005866 -0.026715 0.366106 -0.009574 0.000367 0.000256 14 H -0.008880 -0.041733 0.377919 -0.015447 -0.001654 0.001294 15 H 0.001294 -0.001654 -0.015447 0.377919 -0.041733 -0.008880 16 H 0.000256 0.000367 -0.009574 0.366106 -0.026715 0.005866 7 8 9 10 11 12 1 C 0.366106 -0.053372 0.000373 -0.015447 -0.009574 0.377919 2 C -0.026715 0.383908 -0.001330 -0.001654 0.000367 -0.041733 3 C 0.005866 -0.053372 0.000373 0.001294 0.000256 -0.008880 4 C 0.000256 0.000373 -0.053372 -0.008880 0.005866 0.001294 5 C 0.000367 -0.001330 0.383908 -0.041733 -0.026715 -0.001654 6 C -0.009574 0.000373 -0.053372 0.377919 0.366106 -0.015447 7 H 0.587164 -0.007480 0.000074 0.001102 -0.002293 -0.042033 8 H -0.007480 0.619730 -0.000424 -0.000067 0.000074 0.005840 9 H 0.000074 -0.000424 0.619730 0.005840 -0.007480 -0.000067 10 H 0.001102 -0.000067 0.005840 0.592931 -0.042033 -0.005553 11 H -0.002293 0.000074 -0.007480 -0.042033 0.587164 0.001102 12 H -0.042033 0.005840 -0.000067 -0.005553 0.001102 0.592931 13 H -0.000254 -0.007480 0.000074 -0.000012 -0.000001 -0.000007 14 H -0.000007 0.005840 -0.000067 -0.000194 -0.000012 0.004981 15 H -0.000012 -0.000067 0.005840 0.004981 -0.000007 -0.000194 16 H -0.000001 0.000074 -0.007480 -0.000007 -0.000254 -0.000012 13 14 15 16 1 C 0.005866 -0.008880 0.001294 0.000256 2 C -0.026715 -0.041733 -0.001654 0.000367 3 C 0.366106 0.377919 -0.015447 -0.009574 4 C -0.009574 -0.015447 0.377919 0.366106 5 C 0.000367 -0.001654 -0.041733 -0.026715 6 C 0.000256 0.001294 -0.008880 0.005866 7 H -0.000254 -0.000007 -0.000012 -0.000001 8 H -0.007480 0.005840 -0.000067 0.000074 9 H 0.000074 -0.000067 0.005840 -0.007480 10 H -0.000012 -0.000194 0.004981 -0.000007 11 H -0.000001 -0.000012 -0.000007 -0.000254 12 H -0.000007 0.004981 -0.000194 -0.000012 13 H 0.587164 -0.042033 0.001102 -0.002293 14 H -0.042033 0.592931 -0.005553 0.001102 15 H 0.001102 -0.005553 0.592931 -0.042033 16 H -0.002293 0.001102 -0.042033 0.587164 Mulliken atomic charges: 1 1 C -0.305277 2 C -0.014728 3 C -0.305277 4 C -0.305277 5 C -0.014728 6 C -0.305277 7 H 0.127436 8 H 0.107381 9 H 0.107381 10 H 0.131515 11 H 0.127436 12 H 0.131515 13 H 0.127436 14 H 0.131515 15 H 0.131515 16 H 0.127436 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046327 2 C 0.092653 3 C -0.046327 4 C -0.046327 5 C 0.092653 6 C -0.046327 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 0.067695 2 C -0.137602 3 C 0.067695 4 C 0.067695 5 C -0.137603 6 C 0.067696 7 H -0.000144 8 H 0.011079 9 H 0.011079 10 H -0.004289 11 H -0.000144 12 H -0.004289 13 H -0.000144 14 H -0.004290 15 H -0.004289 16 H -0.000144 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063262 2 C -0.126524 3 C 0.063262 4 C 0.063262 5 C -0.126524 6 C 0.063262 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): = 585.9812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0871 Tot= 0.0871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6558 YY= -42.9212 ZZ= -35.6648 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4248 YY= -4.8406 ZZ= 2.4158 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0351 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3733 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.9498 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.4604 YYYY= -416.3996 ZZZZ= -94.2745 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0213 XXZZ= -68.8588 YYZZ= -75.8870 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288301386029D+02 E-N=-1.000834344345D+03 KE= 2.334453477350D+02 Symmetry A1 KE= 7.507507495259D+01 Symmetry A2 KE= 4.006345969695D+01 Symmetry B1 KE= 4.156736200905D+01 Symmetry B2 KE= 7.673945107637D+01 Exact polarizability: 77.419 0.000 67.570 0.000 0.000 53.489 Approx polarizability: 130.600 0.000 110.625 0.000 0.000 77.031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006117599 -0.000267141 0.000552564 2 6 0.000000000 0.008506539 -0.001923125 3 6 -0.006117599 -0.000267141 0.000552564 4 6 -0.006117599 0.000267141 0.000552564 5 6 0.000000000 -0.008506539 -0.001923125 6 6 0.006117599 0.000267141 0.000552564 7 1 0.008135572 0.002202259 -0.003572031 8 1 0.000000000 0.001822353 -0.009838315 9 1 0.000000000 -0.001822353 -0.009838315 10 1 0.001365468 -0.000313638 0.008900188 11 1 0.008135572 -0.002202259 -0.003572031 12 1 0.001365468 0.000313638 0.008900188 13 1 -0.008135572 0.002202259 -0.003572031 14 1 -0.001365468 0.000313638 0.008900188 15 1 -0.001365468 -0.000313638 0.008900188 16 1 -0.008135572 -0.002202259 -0.003572031 ------------------------------------------------------------------- Cartesian Forces: Max 0.009838315 RMS 0.004923255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016770843 RMS 0.005767208 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 --- -0.02117 0.00622 0.01951 0.01980 0.02050 Eigenvalues --- 0.02095 0.02326 0.02436 0.02663 0.02719 Eigenvalues --- 0.02860 0.03044 0.03047 0.04036 0.04705 Eigenvalues --- 0.09901 0.10257 0.10283 0.10625 0.11463 Eigenvalues --- 0.12103 0.12157 0.12236 0.14491 0.15147 Eigenvalues --- 0.18860 0.19458 0.24000 0.35836 0.35934 Eigenvalues --- 0.37106 0.37951 0.38146 0.38175 0.39232 Eigenvalues --- 0.39369 0.39398 0.43289 0.45920 0.53364 Eigenvalues --- 0.53411 0.568631000.000001000.000001000.00000 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 -0.08301 0.39749 -0.01023 0.12157 0.25478 R6 R7 R8 R9 R10 1 -0.00750 0.08301 0.00000 0.00000 -0.39749 R11 R12 R13 R14 R15 1 0.01023 0.00750 -0.12157 -0.25478 0.08301 R16 R17 R18 R19 R20 1 -0.25478 -0.12157 0.00750 0.01023 -0.08301 R21 R22 R23 R24 R25 1 0.00000 0.25478 -0.00750 -0.01023 0.12157 A1 A2 A3 A4 A5 1 0.05385 0.04957 0.02814 0.00000 0.00904 A6 A7 A8 A9 A10 1 -0.00904 -0.05385 -0.04957 -0.02814 -0.04957 A11 A12 A13 A14 A15 1 -0.05385 -0.02814 0.00000 -0.00904 0.00904 A16 A17 A18 D1 D2 1 0.04957 0.05385 0.02814 -0.13628 -0.13444 D3 D4 D5 D6 D7 1 0.14292 0.14476 -0.13628 0.14292 -0.13444 D8 D9 D10 D11 D12 1 0.14476 -0.14292 -0.14476 0.13628 0.13444 D13 D14 D15 D16 1 -0.14292 0.13628 -0.14476 0.13444 RFO step: Lambda0=0.000000000D+00 Lambda=-5.58142223D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.03270975 RMS(Int)= 0.00012032 Iteration 2 RMS(Cart)= 0.00009552 RMS(Int)= 0.00004401 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.01677 0.00000 0.02697 0.02698 2.63749 R2 4.04404 -0.00098 0.00000 0.09115 0.09125 4.13529 R3 2.02943 0.00779 0.00000 0.02093 0.02092 2.05034 R4 4.56876 0.00095 0.00000 0.06024 0.06020 4.62895 R5 4.86055 0.00227 0.00000 0.09796 0.09798 4.95853 R6 2.03050 0.00853 0.00000 0.02110 0.02112 2.05162 R7 2.61051 0.01677 0.00000 0.02697 0.02698 2.63749 R8 5.25269 0.00506 0.00000 0.10613 0.10597 5.35867 R9 2.03404 0.01000 0.00000 0.02466 0.02466 2.05871 R10 4.04404 -0.00098 0.00000 0.09115 0.09125 4.13529 R11 2.02943 0.00779 0.00000 0.02093 0.02092 2.05034 R12 2.03050 0.00853 0.00000 0.02110 0.02112 2.05162 R13 4.56876 0.00095 0.00000 0.06024 0.06020 4.62895 R14 4.86055 0.00227 0.00000 0.09796 0.09798 4.95853 R15 2.61051 0.01677 0.00000 0.02697 0.02698 2.63749 R16 4.86055 0.00227 0.00000 0.09796 0.09798 4.95853 R17 4.56876 0.00095 0.00000 0.06024 0.06020 4.62895 R18 2.03050 0.00853 0.00000 0.02110 0.02112 2.05162 R19 2.02943 0.00779 0.00000 0.02093 0.02092 2.05034 R20 2.61051 0.01677 0.00000 0.02697 0.02698 2.63749 R21 2.03404 0.01000 0.00000 0.02466 0.02466 2.05871 R22 4.86055 0.00227 0.00000 0.09796 0.09798 4.95853 R23 2.03050 0.00853 0.00000 0.02110 0.02112 2.05162 R24 2.02943 0.00779 0.00000 0.02093 0.02092 2.05034 R25 4.56876 0.00095 0.00000 0.06024 0.06020 4.62895 A1 2.08806 0.00163 0.00000 0.00457 0.00455 2.09260 A2 2.07413 0.00074 0.00000 0.00568 0.00562 2.07974 A3 2.00208 -0.00129 0.00000 -0.00305 -0.00310 1.99898 A4 2.12391 0.00248 0.00000 0.01076 0.01067 2.13459 A5 2.04983 -0.00119 0.00000 -0.00393 -0.00391 2.04592 A6 2.04983 -0.00119 0.00000 -0.00393 -0.00391 2.04592 A7 2.08806 0.00163 0.00000 0.00457 0.00455 2.09260 A8 2.07413 0.00074 0.00000 0.00568 0.00562 2.07974 A9 2.00208 -0.00129 0.00000 -0.00305 -0.00310 1.99898 A10 2.07413 0.00074 0.00000 0.00568 0.00562 2.07974 A11 2.08806 0.00163 0.00000 0.00457 0.00455 2.09260 A12 2.00208 -0.00129 0.00000 -0.00305 -0.00310 1.99898 A13 2.12391 0.00248 0.00000 0.01076 0.01067 2.13459 A14 2.04983 -0.00119 0.00000 -0.00393 -0.00391 2.04592 A15 2.04983 -0.00119 0.00000 -0.00393 -0.00391 2.04592 A16 2.07413 0.00074 0.00000 0.00568 0.00562 2.07974 A17 2.08806 0.00163 0.00000 0.00457 0.00455 2.09260 A18 2.00208 -0.00129 0.00000 -0.00305 -0.00310 1.99898 D1 3.07183 -0.00112 0.00000 -0.00242 -0.00247 3.06936 D2 0.30371 -0.00110 0.00000 -0.01018 -0.01019 0.29352 D3 -0.60073 0.00072 0.00000 0.01151 0.01147 -0.58927 D4 2.91433 0.00074 0.00000 0.00374 0.00375 2.91808 D5 -3.07183 0.00112 0.00000 0.00242 0.00247 -3.06936 D6 0.60073 -0.00072 0.00000 -0.01151 -0.01147 0.58927 D7 -0.30371 0.00110 0.00000 0.01018 0.01019 -0.29352 D8 -2.91433 -0.00074 0.00000 -0.00374 -0.00375 -2.91808 D9 -0.60073 0.00072 0.00000 0.01151 0.01147 -0.58927 D10 2.91433 0.00074 0.00000 0.00374 0.00375 2.91808 D11 3.07183 -0.00112 0.00000 -0.00242 -0.00247 3.06936 D12 0.30371 -0.00110 0.00000 -0.01018 -0.01019 0.29352 D13 0.60073 -0.00072 0.00000 -0.01151 -0.01147 0.58927 D14 -3.07183 0.00112 0.00000 0.00242 0.00247 -3.06936 D15 -2.91433 -0.00074 0.00000 -0.00374 -0.00375 -2.91808 D16 -0.30371 0.00110 0.00000 0.01018 0.01019 -0.29352 Item Value Threshold Converged? Maximum Force 0.016771 0.000450 NO RMS Force 0.005767 0.000300 NO Maximum Displacement 0.081992 0.001800 NO RMS Displacement 0.032711 0.001200 NO Predicted change in Energy=-3.038556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222492 1.094151 0.177908 2 6 0 0.000000 1.417842 -0.412619 3 6 0 -1.222492 1.094151 0.177908 4 6 0 -1.222492 -1.094151 0.177908 5 6 0 0.000000 -1.417842 -0.412619 6 6 0 1.222492 -1.094151 0.177908 7 1 0 2.148844 1.304174 -0.346475 8 1 0 0.000000 1.610472 -1.484874 9 1 0 0.000000 -1.610472 -1.484874 10 1 0 1.305550 -1.101666 1.260368 11 1 0 2.148844 -1.304174 -0.346475 12 1 0 1.305550 1.101666 1.260368 13 1 0 -2.148844 1.304174 -0.346475 14 1 0 -1.305550 1.101666 1.260368 15 1 0 -1.305550 -1.101666 1.260368 16 1 0 -2.148844 -1.304174 -0.346475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395702 0.000000 3 C 2.444984 1.395702 0.000000 4 C 3.281252 2.855402 2.188303 0.000000 5 C 2.855402 2.835684 2.855402 1.395702 0.000000 6 C 2.188303 2.855402 3.281252 2.444984 1.395702 7 H 1.084996 2.152865 3.418332 4.170474 3.468613 8 H 2.127420 1.089420 2.127420 3.402105 3.212541 9 H 3.402105 3.212541 3.402105 2.127420 1.089420 10 H 2.449537 3.294126 3.519138 2.750050 2.145534 11 H 2.623942 3.468613 4.170474 3.418332 2.152865 12 H 1.085668 2.145534 2.750050 3.519138 3.294126 13 H 3.418332 2.152865 1.084996 2.623942 3.468613 14 H 2.750050 2.145534 1.085668 2.449537 3.294126 15 H 3.519138 3.294126 2.449537 1.085668 2.145534 16 H 4.170474 3.468613 2.623942 1.084996 2.152865 6 7 8 9 10 6 C 0.000000 7 H 2.623942 0.000000 8 H 3.402105 2.450980 0.000000 9 H 2.127420 3.795872 3.220945 0.000000 10 H 1.085668 3.013495 4.073881 3.082158 0.000000 11 H 1.084996 2.608348 3.795872 2.450980 1.825952 12 H 2.449537 1.825952 3.082158 4.073881 2.203331 13 H 4.170474 4.297689 2.450980 3.795872 4.505869 14 H 3.519138 3.815206 3.082158 4.073881 3.416506 15 H 2.750050 4.505869 4.073881 3.082158 2.611101 16 H 3.418332 5.027286 3.795872 2.450980 3.815206 11 12 13 14 15 11 H 0.000000 12 H 3.013495 0.000000 13 H 5.027286 3.815206 0.000000 14 H 4.505869 2.611101 1.825952 0.000000 15 H 3.815206 3.416506 3.013495 2.203331 0.000000 16 H 4.297689 4.505869 2.608348 3.013495 1.825952 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 1.222492 1.094151 0.177817 2 6 0 0.000000 1.417842 -0.412710 3 6 0 -1.222492 1.094151 0.177817 4 6 0 -1.222492 -1.094151 0.177817 5 6 0 0.000000 -1.417842 -0.412710 6 6 0 1.222492 -1.094151 0.177817 7 1 0 2.148844 1.304174 -0.346566 8 1 0 0.000000 1.610472 -1.484965 9 1 0 0.000000 -1.610472 -1.484965 10 1 0 1.305550 -1.101666 1.260277 11 1 0 2.148844 -1.304174 -0.346566 12 1 0 1.305550 1.101666 1.260277 13 1 0 -2.148844 1.304174 -0.346566 14 1 0 -1.305550 1.101666 1.260277 15 1 0 -1.305550 -1.101666 1.260277 16 1 0 -2.148844 -1.304174 -0.346566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4272049 3.6196831 2.2981271 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6042361565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 5707158. 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) = -234.492579392 A.U. after 11 cycles Convg = 0.9437D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335899 0.001475623 0.000066010 2 6 0.000000000 0.001219093 -0.000149705 3 6 -0.000335899 0.001475623 0.000066010 4 6 -0.000335899 -0.001475623 0.000066010 5 6 0.000000000 -0.001219093 -0.000149705 6 6 0.000335899 -0.001475623 0.000066010 7 1 0.000793826 0.000645472 -0.000400523 8 1 0.000000000 0.000177480 -0.000794481 9 1 0.000000000 -0.000177480 -0.000794481 10 1 0.000116073 -0.000261208 0.000806606 11 1 0.000793826 -0.000645472 -0.000400523 12 1 0.000116073 0.000261208 0.000806606 13 1 -0.000793826 0.000645472 -0.000400523 14 1 -0.000116073 0.000261208 0.000806606 15 1 -0.000116073 -0.000261208 0.000806606 16 1 -0.000793826 -0.000645472 -0.000400523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475623 RMS 0.000665822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001329051 RMS 0.000523731 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 --- -0.02117 0.00673 0.01951 0.01980 0.02050 Eigenvalues --- 0.02095 0.02326 0.02436 0.02663 0.02719 Eigenvalues --- 0.02860 0.03025 0.03047 0.04036 0.04666 Eigenvalues --- 0.09901 0.10257 0.10282 0.10625 0.11463 Eigenvalues --- 0.12103 0.12156 0.12236 0.14490 0.15147 Eigenvalues --- 0.18860 0.19456 0.23999 0.35835 0.35932 Eigenvalues --- 0.37076 0.37949 0.38104 0.38146 0.39232 Eigenvalues --- 0.39337 0.39398 0.43288 0.45919 0.53364 Eigenvalues --- 0.53411 0.565911000.000001000.000001000.00000 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 -0.08300 0.39846 -0.01024 0.12102 0.25479 R6 R7 R8 R9 R10 1 -0.00725 0.08300 0.00000 0.00000 -0.39846 R11 R12 R13 R14 R15 1 0.01024 0.00725 -0.12102 -0.25479 0.08300 R16 R17 R18 R19 R20 1 -0.25479 -0.12102 0.00725 0.01024 -0.08300 R21 R22 R23 R24 R25 1 0.00000 0.25479 -0.00725 -0.01024 0.12102 A1 A2 A3 A4 A5 1 0.05246 0.04789 0.02654 0.00000 0.00914 A6 A7 A8 A9 A10 1 -0.00914 -0.05246 -0.04789 -0.02654 -0.04789 A11 A12 A13 A14 A15 1 -0.05246 -0.02654 0.00000 -0.00914 0.00914 A16 A17 A18 D1 D2 1 0.04789 0.05246 0.02654 -0.13661 -0.13481 D3 D4 D5 D6 D7 1 0.14286 0.14466 -0.13661 0.14286 -0.13481 D8 D9 D10 D11 D12 1 0.14466 -0.14286 -0.14466 0.13661 0.13481 D13 D14 D15 D16 1 -0.14286 0.13661 -0.14466 0.13481 RFO step: Lambda0=0.000000000D+00 Lambda=-4.77228360D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01722668 RMS(Int)= 0.00008470 Iteration 2 RMS(Cart)= 0.00009799 RMS(Int)= 0.00004783 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63749 0.00133 0.00000 0.00044 0.00044 2.63794 R2 4.13529 0.00050 0.00000 0.08395 0.08391 4.21920 R3 2.05034 0.00058 0.00000 0.00231 0.00230 2.05265 R4 4.62895 0.00039 0.00000 0.05579 0.05580 4.68475 R5 4.95853 0.00073 0.00000 0.07699 0.07700 5.03553 R6 2.05162 0.00064 0.00000 0.00191 0.00191 2.05352 R7 2.63749 0.00133 0.00000 0.00044 0.00044 2.63794 R8 5.35867 0.00107 0.00000 0.03720 0.03722 5.39588 R9 2.05871 0.00081 0.00000 0.00250 0.00250 2.06121 R10 4.13529 0.00050 0.00000 0.08395 0.08391 4.21920 R11 2.05034 0.00058 0.00000 0.00231 0.00230 2.05265 R12 2.05162 0.00064 0.00000 0.00191 0.00191 2.05352 R13 4.62895 0.00039 0.00000 0.05579 0.05580 4.68475 R14 4.95853 0.00073 0.00000 0.07699 0.07700 5.03553 R15 2.63749 0.00133 0.00000 0.00044 0.00044 2.63794 R16 4.95853 0.00073 0.00000 0.07699 0.07700 5.03553 R17 4.62895 0.00039 0.00000 0.05579 0.05580 4.68475 R18 2.05162 0.00064 0.00000 0.00191 0.00191 2.05352 R19 2.05034 0.00058 0.00000 0.00231 0.00230 2.05265 R20 2.63749 0.00133 0.00000 0.00044 0.00044 2.63794 R21 2.05871 0.00081 0.00000 0.00250 0.00250 2.06121 R22 4.95853 0.00073 0.00000 0.07699 0.07700 5.03553 R23 2.05162 0.00064 0.00000 0.00191 0.00191 2.05352 R24 2.05034 0.00058 0.00000 0.00231 0.00230 2.05265 R25 4.62895 0.00039 0.00000 0.05579 0.05580 4.68475 A1 2.09260 0.00011 0.00000 0.00241 0.00234 2.09494 A2 2.07974 0.00008 0.00000 0.00436 0.00428 2.08403 A3 1.99898 -0.00009 0.00000 0.00366 0.00357 2.00255 A4 2.13459 0.00023 0.00000 0.00732 0.00724 2.14183 A5 2.04592 -0.00011 0.00000 -0.00002 -0.00011 2.04581 A6 2.04592 -0.00011 0.00000 -0.00002 -0.00011 2.04581 A7 2.09260 0.00011 0.00000 0.00241 0.00234 2.09494 A8 2.07974 0.00008 0.00000 0.00436 0.00428 2.08403 A9 1.99898 -0.00009 0.00000 0.00366 0.00357 2.00255 A10 2.07974 0.00008 0.00000 0.00436 0.00428 2.08403 A11 2.09260 0.00011 0.00000 0.00241 0.00234 2.09494 A12 1.99898 -0.00009 0.00000 0.00366 0.00357 2.00255 A13 2.13459 0.00023 0.00000 0.00732 0.00724 2.14183 A14 2.04592 -0.00011 0.00000 -0.00002 -0.00011 2.04581 A15 2.04592 -0.00011 0.00000 -0.00002 -0.00011 2.04581 A16 2.07974 0.00008 0.00000 0.00436 0.00428 2.08403 A17 2.09260 0.00011 0.00000 0.00241 0.00234 2.09494 A18 1.99898 -0.00009 0.00000 0.00366 0.00357 2.00255 D1 3.06936 -0.00011 0.00000 0.00917 0.00915 3.07851 D2 0.29352 -0.00013 0.00000 -0.01328 -0.01331 0.28021 D3 -0.58927 0.00010 0.00000 0.03258 0.03262 -0.55665 D4 2.91808 0.00008 0.00000 0.01014 0.01015 2.92823 D5 -3.06936 0.00011 0.00000 -0.00917 -0.00915 -3.07851 D6 0.58927 -0.00010 0.00000 -0.03258 -0.03262 0.55665 D7 -0.29352 0.00013 0.00000 0.01328 0.01331 -0.28021 D8 -2.91808 -0.00008 0.00000 -0.01014 -0.01015 -2.92823 D9 -0.58927 0.00010 0.00000 0.03258 0.03262 -0.55665 D10 2.91808 0.00008 0.00000 0.01014 0.01015 2.92823 D11 3.06936 -0.00011 0.00000 0.00917 0.00915 3.07851 D12 0.29352 -0.00013 0.00000 -0.01328 -0.01331 0.28021 D13 0.58927 -0.00010 0.00000 -0.03258 -0.03262 0.55665 D14 -3.06936 0.00011 0.00000 -0.00917 -0.00915 -3.07851 D15 -2.91808 -0.00008 0.00000 -0.01014 -0.01015 -2.92823 D16 -0.29352 0.00013 0.00000 0.01328 0.01331 -0.28021 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.041955 0.001800 NO RMS Displacement 0.017229 0.001200 NO Predicted change in Energy=-2.523735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225127 1.116353 0.178602 2 6 0 0.000000 1.427689 -0.413657 3 6 0 -1.225127 1.116353 0.178602 4 6 0 -1.225127 -1.116353 0.178602 5 6 0 0.000000 -1.427689 -0.413657 6 6 0 1.225127 -1.116353 0.178602 7 1 0 2.152084 1.325901 -0.347424 8 1 0 0.000000 1.622959 -1.486781 9 1 0 0.000000 -1.622959 -1.486781 10 1 0 1.308136 -1.111854 1.262095 11 1 0 2.152084 -1.325901 -0.347424 12 1 0 1.308136 1.111854 1.262095 13 1 0 -2.152084 1.325901 -0.347424 14 1 0 -1.308136 1.111854 1.262095 15 1 0 -1.308136 -1.111854 1.262095 16 1 0 -2.152084 -1.325901 -0.347424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395936 0.000000 3 C 2.450254 1.395936 0.000000 4 C 3.314924 2.885110 2.232706 0.000000 5 C 2.885110 2.855378 2.885110 1.395936 0.000000 6 C 2.232706 2.885110 3.314924 2.450254 1.395936 7 H 1.086214 2.155507 3.424349 4.200816 3.495441 8 H 2.128635 1.090746 2.128635 3.431948 3.233891 9 H 3.431948 3.233891 3.431948 2.128635 1.090746 10 H 2.479063 3.311894 3.543485 2.755250 2.149213 11 H 2.664687 3.495441 4.200816 3.424349 2.155507 12 H 1.086678 2.149213 2.755250 3.543485 3.311894 13 H 3.424349 2.155507 1.086214 2.664687 3.495441 14 H 2.755250 2.149213 1.086678 2.479063 3.311894 15 H 3.543485 3.311894 2.479063 1.086678 2.149213 16 H 4.200816 3.495441 2.664687 1.086214 2.155507 6 7 8 9 10 6 C 0.000000 7 H 2.664687 0.000000 8 H 3.431948 2.453129 0.000000 9 H 2.128635 3.824313 3.245917 0.000000 10 H 1.086678 3.040632 4.092278 3.086870 0.000000 11 H 1.086214 2.651802 3.824313 2.453129 1.829922 12 H 2.479063 1.829922 3.086870 4.092278 2.223707 13 H 4.200816 4.304167 2.453129 3.824313 4.528390 14 H 3.543485 3.822236 3.086870 4.092278 3.433621 15 H 2.755250 4.528390 4.092278 3.086870 2.616272 16 H 3.424349 5.055483 3.824313 2.453129 3.822236 11 12 13 14 15 11 H 0.000000 12 H 3.040632 0.000000 13 H 5.055483 3.822236 0.000000 14 H 4.528390 2.616272 1.829922 0.000000 15 H 3.822236 3.433621 3.040632 2.223707 0.000000 16 H 4.304167 4.528390 2.651802 3.040632 1.829922 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 1.225127 1.116353 0.178435 2 6 0 0.000000 1.427689 -0.413824 3 6 0 -1.225127 1.116353 0.178435 4 6 0 -1.225127 -1.116353 0.178435 5 6 0 0.000000 -1.427689 -0.413824 6 6 0 1.225127 -1.116353 0.178435 7 1 0 2.152084 1.325901 -0.347590 8 1 0 0.000000 1.622959 -1.486948 9 1 0 0.000000 -1.622959 -1.486948 10 1 0 1.308136 -1.111854 1.261928 11 1 0 2.152084 -1.325901 -0.347590 12 1 0 1.308136 1.111854 1.261928 13 1 0 -2.152084 1.325901 -0.347590 14 1 0 -1.308136 1.111854 1.261928 15 1 0 -1.308136 -1.111854 1.261928 16 1 0 -2.152084 -1.325901 -0.347590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4095436 3.5312856 2.2588497 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3956604700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 5707450. 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) = -234.492881034 A.U. after 10 cycles Convg = 0.7509D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139411 0.000585616 -0.000047002 2 6 0.000000000 0.000187318 0.000018006 3 6 0.000139411 0.000585616 -0.000047002 4 6 0.000139411 -0.000585616 -0.000047002 5 6 0.000000000 -0.000187318 0.000018006 6 6 -0.000139411 -0.000585616 -0.000047002 7 1 -0.000043365 0.000155607 0.000037515 8 1 0.000000000 -0.000004228 0.000121575 9 1 0.000000000 0.000004228 0.000121575 10 1 -0.000005591 -0.000102443 -0.000060303 11 1 -0.000043365 -0.000155607 0.000037515 12 1 -0.000005591 0.000102443 -0.000060303 13 1 0.000043365 0.000155607 0.000037515 14 1 0.000005591 0.000102443 -0.000060303 15 1 0.000005591 -0.000102443 -0.000060303 16 1 0.000043365 -0.000155607 0.000037515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585616 RMS 0.000189596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285941 RMS 0.000110724 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 --- -0.02116 0.00503 0.01951 0.01980 0.02050 Eigenvalues --- 0.02093 0.02325 0.02436 0.02662 0.02719 Eigenvalues --- 0.02857 0.02996 0.03047 0.04035 0.04647 Eigenvalues --- 0.09901 0.10253 0.10279 0.10625 0.11462 Eigenvalues --- 0.12101 0.12155 0.12233 0.14487 0.15145 Eigenvalues --- 0.18857 0.19457 0.23993 0.35834 0.35930 Eigenvalues --- 0.37063 0.37943 0.38097 0.38146 0.39232 Eigenvalues --- 0.39332 0.39397 0.43288 0.45918 0.53362 Eigenvalues --- 0.53411 0.565571000.000001000.000001000.00000 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 -0.08304 0.39791 -0.01044 0.12084 0.25515 R6 R7 R8 R9 R10 1 -0.00716 0.08304 0.00000 0.00000 -0.39791 R11 R12 R13 R14 R15 1 0.01044 0.00716 -0.12084 -0.25515 0.08304 R16 R17 R18 R19 R20 1 -0.25515 -0.12084 0.00716 0.01044 -0.08304 R21 R22 R23 R24 R25 1 0.00000 0.25515 -0.00716 -0.01044 0.12084 A1 A2 A3 A4 A5 1 0.05071 0.04582 0.02429 0.00000 0.00923 A6 A7 A8 A9 A10 1 -0.00923 -0.05071 -0.04582 -0.02429 -0.04582 A11 A12 A13 A14 A15 1 -0.05071 -0.02429 0.00000 -0.00923 0.00923 A16 A17 A18 D1 D2 1 0.04582 0.05071 0.02429 -0.13725 -0.13555 D3 D4 D5 D6 D7 1 0.14322 0.14492 -0.13725 0.14322 -0.13555 D8 D9 D10 D11 D12 1 0.14492 -0.14322 -0.14492 0.13725 0.13555 D13 D14 D15 D16 1 -0.14322 0.13725 -0.14492 0.13555 RFO step: Lambda0=0.000000000D+00 Lambda=-6.10269133D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752475 RMS(Int)= 0.00001823 Iteration 2 RMS(Cart)= 0.00002083 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 -0.00021 0.00000 -0.00144 -0.00144 2.63650 R2 4.21920 0.00025 0.00000 0.03756 0.03755 4.25675 R3 2.05265 -0.00013 0.00000 -0.00022 -0.00022 2.05243 R4 4.68475 0.00011 0.00000 0.02456 0.02457 4.70932 R5 5.03553 0.00019 0.00000 0.03387 0.03387 5.06940 R6 2.05352 -0.00011 0.00000 -0.00031 -0.00031 2.05321 R7 2.63794 -0.00021 0.00000 -0.00144 -0.00144 2.63650 R8 5.39588 0.00029 0.00000 0.01451 0.01451 5.41039 R9 2.06121 -0.00012 0.00000 -0.00031 -0.00031 2.06090 R10 4.21920 0.00025 0.00000 0.03756 0.03755 4.25675 R11 2.05265 -0.00013 0.00000 -0.00022 -0.00022 2.05243 R12 2.05352 -0.00011 0.00000 -0.00031 -0.00031 2.05321 R13 4.68475 0.00011 0.00000 0.02456 0.02457 4.70932 R14 5.03553 0.00019 0.00000 0.03387 0.03387 5.06940 R15 2.63794 -0.00021 0.00000 -0.00144 -0.00144 2.63650 R16 5.03553 0.00019 0.00000 0.03387 0.03387 5.06940 R17 4.68475 0.00011 0.00000 0.02456 0.02457 4.70932 R18 2.05352 -0.00011 0.00000 -0.00031 -0.00031 2.05321 R19 2.05265 -0.00013 0.00000 -0.00022 -0.00022 2.05243 R20 2.63794 -0.00021 0.00000 -0.00144 -0.00144 2.63650 R21 2.06121 -0.00012 0.00000 -0.00031 -0.00031 2.06090 R22 5.03553 0.00019 0.00000 0.03387 0.03387 5.06940 R23 2.05352 -0.00011 0.00000 -0.00031 -0.00031 2.05321 R24 2.05265 -0.00013 0.00000 -0.00022 -0.00022 2.05243 R25 4.68475 0.00011 0.00000 0.02456 0.02457 4.70932 A1 2.09494 0.00001 0.00000 0.00131 0.00129 2.09623 A2 2.08403 -0.00001 0.00000 0.00164 0.00163 2.08565 A3 2.00255 -0.00001 0.00000 0.00158 0.00156 2.00412 A4 2.14183 -0.00004 0.00000 0.00263 0.00261 2.14444 A5 2.04581 0.00002 0.00000 0.00036 0.00034 2.04614 A6 2.04581 0.00002 0.00000 0.00036 0.00034 2.04614 A7 2.09494 0.00001 0.00000 0.00131 0.00129 2.09623 A8 2.08403 -0.00001 0.00000 0.00164 0.00163 2.08565 A9 2.00255 -0.00001 0.00000 0.00158 0.00156 2.00412 A10 2.08403 -0.00001 0.00000 0.00164 0.00163 2.08565 A11 2.09494 0.00001 0.00000 0.00131 0.00129 2.09623 A12 2.00255 -0.00001 0.00000 0.00158 0.00156 2.00412 A13 2.14183 -0.00004 0.00000 0.00263 0.00261 2.14444 A14 2.04581 0.00002 0.00000 0.00036 0.00034 2.04614 A15 2.04581 0.00002 0.00000 0.00036 0.00034 2.04614 A16 2.08403 -0.00001 0.00000 0.00164 0.00163 2.08565 A17 2.09494 0.00001 0.00000 0.00131 0.00129 2.09623 A18 2.00255 -0.00001 0.00000 0.00158 0.00156 2.00412 D1 3.07851 0.00002 0.00000 0.00501 0.00501 3.08352 D2 0.28021 0.00000 0.00000 -0.00621 -0.00621 0.27400 D3 -0.55665 0.00000 0.00000 0.01572 0.01573 -0.54092 D4 2.92823 -0.00001 0.00000 0.00451 0.00451 2.93274 D5 -3.07851 -0.00002 0.00000 -0.00501 -0.00501 -3.08352 D6 0.55665 0.00000 0.00000 -0.01572 -0.01573 0.54092 D7 -0.28021 0.00000 0.00000 0.00621 0.00621 -0.27400 D8 -2.92823 0.00001 0.00000 -0.00451 -0.00451 -2.93274 D9 -0.55665 0.00000 0.00000 0.01572 0.01573 -0.54092 D10 2.92823 -0.00001 0.00000 0.00451 0.00451 2.93274 D11 3.07851 0.00002 0.00000 0.00501 0.00501 3.08352 D12 0.28021 0.00000 0.00000 -0.00621 -0.00621 0.27400 D13 0.55665 0.00000 0.00000 -0.01572 -0.01573 0.54092 D14 -3.07851 -0.00002 0.00000 -0.00501 -0.00501 -3.08352 D15 -2.92823 0.00001 0.00000 -0.00451 -0.00451 -2.93274 D16 -0.28021 0.00000 0.00000 0.00621 0.00621 -0.27400 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.018773 0.001800 NO RMS Displacement 0.007525 0.001200 NO Predicted change in Energy=-3.086564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225332 1.126287 0.178783 2 6 0 0.000000 1.431529 -0.414431 3 6 0 -1.225332 1.126287 0.178783 4 6 0 -1.225332 -1.126287 0.178783 5 6 0 0.000000 -1.431529 -0.414431 6 6 0 1.225332 -1.126287 0.178783 7 1 0 2.152321 1.335536 -0.347064 8 1 0 0.000000 1.628003 -1.487169 9 1 0 0.000000 -1.628003 -1.487169 10 1 0 1.307578 -1.116471 1.262134 11 1 0 2.152321 -1.335536 -0.347064 12 1 0 1.307578 1.116471 1.262134 13 1 0 -2.152321 1.335536 -0.347064 14 1 0 -1.307578 1.116471 1.262134 15 1 0 -1.307578 -1.116471 1.262134 16 1 0 -2.152321 -1.335536 -0.347064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395175 0.000000 3 C 2.450663 1.395175 0.000000 4 C 3.328640 2.897544 2.252575 0.000000 5 C 2.897544 2.863057 2.897544 1.395175 0.000000 6 C 2.252575 2.897544 3.328640 2.450663 1.395175 7 H 1.086099 2.155514 3.424740 4.212556 3.506233 8 H 2.128040 1.090583 2.128040 3.444264 3.242145 9 H 3.444264 3.242145 3.444264 2.128040 1.090583 10 H 2.492063 3.318574 3.552358 2.754882 2.149393 11 H 2.682610 3.506233 4.212556 3.424740 2.155514 12 H 1.086513 2.149393 2.754882 3.552358 3.318574 13 H 3.424740 2.155514 1.086099 2.682610 3.506233 14 H 2.754882 2.149393 1.086513 2.492063 3.318574 15 H 3.552358 3.318574 2.492063 1.086513 2.149393 16 H 4.212556 3.506233 2.682610 1.086099 2.155514 6 7 8 9 10 6 C 0.000000 7 H 2.682610 0.000000 8 H 3.444264 2.453134 0.000000 9 H 2.128040 3.835999 3.256006 0.000000 10 H 1.086513 3.052122 4.098850 3.087085 0.000000 11 H 1.086099 2.671071 3.835999 2.453134 1.830601 12 H 2.492063 1.830601 3.087085 4.098850 2.232942 13 H 4.212556 4.304643 2.453134 3.835999 4.535720 14 H 3.552358 3.822095 3.087085 4.098850 3.438760 15 H 2.754882 4.535720 4.098850 3.087085 2.615156 16 H 3.424740 5.066021 3.835999 2.453134 3.822095 11 12 13 14 15 11 H 0.000000 12 H 3.052122 0.000000 13 H 5.066021 3.822095 0.000000 14 H 4.535720 2.615156 1.830601 0.000000 15 H 3.822095 3.438760 3.052122 2.232942 0.000000 16 H 4.304643 4.535720 2.671071 3.052122 1.830601 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 1.225332 1.126287 0.178706 2 6 0 0.000000 1.431529 -0.414508 3 6 0 -1.225332 1.126287 0.178706 4 6 0 -1.225332 -1.126287 0.178706 5 6 0 0.000000 -1.431529 -0.414508 6 6 0 1.225332 -1.126287 0.178706 7 1 0 2.152321 1.335536 -0.347142 8 1 0 0.000000 1.628003 -1.487247 9 1 0 0.000000 -1.628003 -1.487247 10 1 0 1.307578 -1.116471 1.262057 11 1 0 2.152321 -1.335536 -0.347142 12 1 0 1.307578 1.116471 1.262057 13 1 0 -2.152321 1.335536 -0.347142 14 1 0 -1.307578 1.116471 1.262057 15 1 0 -1.307578 -1.116471 1.262057 16 1 0 -2.152321 -1.335536 -0.347142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079141 3.4939128 2.2434770 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9734185052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707450. SCF Done: E(RB+HF-LYP) = -234.492914236 A.U. after 8 cycles Convg = 0.3083D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005368 0.000032588 0.000003761 2 6 0.000000000 0.000072609 -0.000028478 3 6 -0.000005368 0.000032588 0.000003761 4 6 -0.000005368 -0.000032588 0.000003761 5 6 0.000000000 -0.000072609 -0.000028478 6 6 0.000005368 -0.000032588 0.000003761 7 1 -0.000021546 0.000019531 0.000012694 8 1 0.000000000 -0.000006413 0.000029842 9 1 0.000000000 0.000006413 0.000029842 10 1 -0.000004199 -0.000025739 -0.000017137 11 1 -0.000021546 -0.000019531 0.000012694 12 1 -0.000004199 0.000025739 -0.000017137 13 1 0.000021546 0.000019531 0.000012694 14 1 0.000004199 0.000025739 -0.000017137 15 1 0.000004199 -0.000025739 -0.000017137 16 1 0.000021546 -0.000019531 0.000012694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072609 RMS 0.000023440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049547 RMS 0.000017400 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 2 3 4 Eigenvalues --- -0.02116 0.00468 0.01951 0.01980 0.02050 Eigenvalues --- 0.02092 0.02325 0.02435 0.02662 0.02718 Eigenvalues --- 0.02853 0.02987 0.03047 0.04035 0.04645 Eigenvalues --- 0.09900 0.10248 0.10275 0.10625 0.11461 Eigenvalues --- 0.12100 0.12155 0.12231 0.14484 0.15144 Eigenvalues --- 0.18856 0.19455 0.23989 0.35833 0.35928 Eigenvalues --- 0.37052 0.37940 0.38089 0.38146 0.39232 Eigenvalues --- 0.39328 0.39397 0.43287 0.45916 0.53361 Eigenvalues --- 0.53410 0.565521000.000001000.000001000.00000 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 -0.08307 0.39756 -0.01056 0.12075 0.25536 R6 R7 R8 R9 R10 1 -0.00711 0.08307 0.00000 0.00000 -0.39756 R11 R12 R13 R14 R15 1 0.01056 0.00711 -0.12075 -0.25536 0.08307 R16 R17 R18 R19 R20 1 -0.25536 -0.12075 0.00711 0.01056 -0.08307 R21 R22 R23 R24 R25 1 0.00000 0.25536 -0.00711 -0.01056 0.12075 A1 A2 A3 A4 A5 1 0.04994 0.04487 0.02326 0.00000 0.00928 A6 A7 A8 A9 A10 1 -0.00928 -0.04994 -0.04487 -0.02326 -0.04487 A11 A12 A13 A14 A15 1 -0.04994 -0.02326 0.00000 -0.00928 0.00928 A16 A17 A18 D1 D2 1 0.04487 0.04994 0.02326 -0.13757 -0.13592 D3 D4 D5 D6 D7 1 0.14337 0.14502 -0.13757 0.14337 -0.13592 D8 D9 D10 D11 D12 1 0.14502 -0.14337 -0.14502 0.13757 0.13592 D13 D14 D15 D16 1 -0.14337 0.13757 -0.14502 0.13592 RFO step: Lambda0=0.000000000D+00 Lambda=-6.78003046D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083814 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 -0.00002 0.00000 -0.00009 -0.00009 2.63641 R2 4.25675 0.00002 0.00000 0.00367 0.00367 4.26041 R3 2.05243 -0.00003 0.00000 -0.00007 -0.00007 2.05236 R4 4.70932 0.00002 0.00000 0.00271 0.00271 4.71203 R5 5.06940 0.00002 0.00000 0.00351 0.00351 5.07291 R6 2.05321 -0.00003 0.00000 -0.00005 -0.00005 2.05316 R7 2.63650 -0.00002 0.00000 -0.00009 -0.00009 2.63641 R8 5.41039 0.00005 0.00000 0.00197 0.00197 5.41236 R9 2.06090 -0.00003 0.00000 -0.00009 -0.00009 2.06081 R10 4.25675 0.00002 0.00000 0.00367 0.00367 4.26041 R11 2.05243 -0.00003 0.00000 -0.00007 -0.00007 2.05236 R12 2.05321 -0.00003 0.00000 -0.00005 -0.00005 2.05316 R13 4.70932 0.00002 0.00000 0.00271 0.00271 4.71203 R14 5.06940 0.00002 0.00000 0.00351 0.00351 5.07291 R15 2.63650 -0.00002 0.00000 -0.00009 -0.00009 2.63641 R16 5.06940 0.00002 0.00000 0.00351 0.00351 5.07291 R17 4.70932 0.00002 0.00000 0.00271 0.00271 4.71203 R18 2.05321 -0.00003 0.00000 -0.00005 -0.00005 2.05316 R19 2.05243 -0.00003 0.00000 -0.00007 -0.00007 2.05236 R20 2.63650 -0.00002 0.00000 -0.00009 -0.00009 2.63641 R21 2.06090 -0.00003 0.00000 -0.00009 -0.00009 2.06081 R22 5.06940 0.00002 0.00000 0.00351 0.00351 5.07291 R23 2.05321 -0.00003 0.00000 -0.00005 -0.00005 2.05316 R24 2.05243 -0.00003 0.00000 -0.00007 -0.00007 2.05236 R25 4.70932 0.00002 0.00000 0.00271 0.00271 4.71203 A1 2.09623 0.00000 0.00000 0.00008 0.00008 2.09631 A2 2.08565 -0.00001 0.00000 0.00005 0.00005 2.08570 A3 2.00412 0.00000 0.00000 0.00012 0.00012 2.00423 A4 2.14444 -0.00002 0.00000 0.00010 0.00010 2.14454 A5 2.04614 0.00001 0.00000 0.00008 0.00008 2.04622 A6 2.04614 0.00001 0.00000 0.00008 0.00008 2.04622 A7 2.09623 0.00000 0.00000 0.00008 0.00008 2.09631 A8 2.08565 -0.00001 0.00000 0.00005 0.00005 2.08570 A9 2.00412 0.00000 0.00000 0.00012 0.00012 2.00423 A10 2.08565 -0.00001 0.00000 0.00005 0.00005 2.08570 A11 2.09623 0.00000 0.00000 0.00008 0.00008 2.09631 A12 2.00412 0.00000 0.00000 0.00012 0.00012 2.00423 A13 2.14444 -0.00002 0.00000 0.00010 0.00010 2.14454 A14 2.04614 0.00001 0.00000 0.00008 0.00008 2.04622 A15 2.04614 0.00001 0.00000 0.00008 0.00008 2.04622 A16 2.08565 -0.00001 0.00000 0.00005 0.00005 2.08570 A17 2.09623 0.00000 0.00000 0.00008 0.00008 2.09631 A18 2.00412 0.00000 0.00000 0.00012 0.00012 2.00423 D1 3.08352 0.00001 0.00000 0.00057 0.00057 3.08409 D2 0.27400 0.00001 0.00000 -0.00032 -0.00032 0.27368 D3 -0.54092 -0.00001 0.00000 0.00117 0.00117 -0.53976 D4 2.93274 -0.00001 0.00000 0.00028 0.00028 2.93302 D5 -3.08352 -0.00001 0.00000 -0.00057 -0.00057 -3.08409 D6 0.54092 0.00001 0.00000 -0.00117 -0.00117 0.53976 D7 -0.27400 -0.00001 0.00000 0.00032 0.00032 -0.27368 D8 -2.93274 0.00001 0.00000 -0.00028 -0.00028 -2.93302 D9 -0.54092 -0.00001 0.00000 0.00117 0.00117 -0.53976 D10 2.93274 -0.00001 0.00000 0.00028 0.00028 2.93302 D11 3.08352 0.00001 0.00000 0.00057 0.00057 3.08409 D12 0.27400 0.00001 0.00000 -0.00032 -0.00032 0.27368 D13 0.54092 0.00001 0.00000 -0.00117 -0.00117 0.53976 D14 -3.08352 -0.00001 0.00000 -0.00057 -0.00057 -3.08409 D15 -2.93274 0.00001 0.00000 -0.00028 -0.00028 -2.93302 D16 -0.27400 -0.00001 0.00000 0.00032 0.00032 -0.27368 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002038 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-3.390014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225322 1.127257 0.178785 2 6 0 0.000000 1.432050 -0.414566 3 6 0 -1.225322 1.127257 0.178785 4 6 0 -1.225322 -1.127257 0.178785 5 6 0 0.000000 -1.432050 -0.414566 6 6 0 1.225322 -1.127257 0.178785 7 1 0 2.152311 1.336614 -0.346947 8 1 0 0.000000 1.628624 -1.487238 9 1 0 0.000000 -1.628624 -1.487238 10 1 0 1.307394 -1.117111 1.262118 11 1 0 2.152311 -1.336614 -0.346947 12 1 0 1.307394 1.117111 1.262118 13 1 0 -2.152311 1.336614 -0.346947 14 1 0 -1.307394 1.117111 1.262118 15 1 0 -1.307394 -1.117111 1.262118 16 1 0 -2.152311 -1.336614 -0.346947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395126 0.000000 3 C 2.450643 1.395126 0.000000 4 C 3.329938 2.898884 2.254514 0.000000 5 C 2.898884 2.864100 2.898884 1.395126 0.000000 6 C 2.254514 2.898884 3.329938 2.450643 1.395126 7 H 1.086064 2.155487 3.424709 4.213723 3.507494 8 H 2.128008 1.090535 2.128008 3.445566 3.243201 9 H 3.445566 3.243201 3.445566 2.128008 1.090535 10 H 2.493498 3.319453 3.553230 2.754698 2.149356 11 H 2.684467 3.507494 4.213723 3.424709 2.155487 12 H 1.086484 2.149356 2.754698 3.553230 3.319453 13 H 3.424709 2.155487 1.086064 2.684467 3.507494 14 H 2.754698 2.149356 1.086484 2.493498 3.319453 15 H 3.553230 3.319453 2.493498 1.086484 2.149356 16 H 4.213723 3.507494 2.684467 1.086064 2.155487 6 7 8 9 10 6 C 0.000000 7 H 2.684467 0.000000 8 H 3.445566 2.453157 0.000000 9 H 2.128008 3.837362 3.257248 0.000000 10 H 1.086484 3.053480 4.099670 3.087051 0.000000 11 H 1.086064 2.673228 3.837362 2.453157 1.830616 12 H 2.493498 1.830616 3.087051 4.099670 2.234222 13 H 4.213723 4.304623 2.453157 3.837362 4.536454 14 H 3.553230 3.821888 3.087051 4.099670 3.439311 15 H 2.754698 4.536454 4.099670 3.087051 2.614787 16 H 3.424709 5.067142 3.837362 2.453157 3.821888 11 12 13 14 15 11 H 0.000000 12 H 3.053480 0.000000 13 H 5.067142 3.821888 0.000000 14 H 4.536454 2.614787 1.830616 0.000000 15 H 3.821888 3.439311 3.053480 2.234222 0.000000 16 H 4.304623 4.536454 2.673228 3.053480 1.830616 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 1.225322 1.127257 0.178736 2 6 0 0.000000 1.432050 -0.414615 3 6 0 -1.225322 1.127257 0.178736 4 6 0 -1.225322 -1.127257 0.178736 5 6 0 0.000000 -1.432050 -0.414615 6 6 0 1.225322 -1.127257 0.178736 7 1 0 2.152311 1.336614 -0.346996 8 1 0 0.000000 1.628624 -1.487288 9 1 0 0.000000 -1.628624 -1.487288 10 1 0 1.307394 -1.117111 1.262069 11 1 0 2.152311 -1.336614 -0.346996 12 1 0 1.307394 1.117111 1.262069 13 1 0 -2.152311 1.336614 -0.346996 14 1 0 -1.307394 1.117111 1.262069 15 1 0 -1.307394 -1.117111 1.262069 16 1 0 -2.152311 -1.336614 -0.346996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079417 3.4899370 2.2418958 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9297782971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707450. SCF Done: E(RB+HF-LYP) = -234.492914588 A.U. after 7 cycles Convg = 0.1028D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001426 -0.000001662 0.000001061 2 6 0.000000000 0.000009624 -0.000001805 3 6 -0.000001426 -0.000001662 0.000001061 4 6 -0.000001426 0.000001662 0.000001061 5 6 0.000000000 -0.000009624 -0.000001805 6 6 0.000001426 0.000001662 0.000001061 7 1 -0.000001557 0.000000946 0.000000193 8 1 0.000000000 -0.000001168 0.000001793 9 1 0.000000000 0.000001168 0.000001793 10 1 -0.000000657 -0.000002700 -0.000001248 11 1 -0.000001557 -0.000000946 0.000000193 12 1 -0.000000657 0.000002700 -0.000001248 13 1 0.000001557 0.000000946 0.000000193 14 1 0.000000657 0.000002700 -0.000001248 15 1 0.000000657 -0.000002700 -0.000001248 16 1 0.000001557 -0.000000946 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009624 RMS 0.000002394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003780 RMS 0.000001288 Search for a saddle point. Step number 5 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 2 3 4 5 Eigenvalues --- -0.02116 0.00467 0.01951 0.01980 0.02050 Eigenvalues --- 0.02092 0.02325 0.02435 0.02662 0.02718 Eigenvalues --- 0.02845 0.02980 0.03047 0.04035 0.04644 Eigenvalues --- 0.09900 0.10246 0.10274 0.10625 0.11461 Eigenvalues --- 0.12099 0.12155 0.12231 0.14484 0.15144 Eigenvalues --- 0.18855 0.19454 0.23989 0.35833 0.35928 Eigenvalues --- 0.37050 0.37940 0.38087 0.38146 0.39232 Eigenvalues --- 0.39327 0.39397 0.43287 0.45916 0.53361 Eigenvalues --- 0.53410 0.565511000.000001000.000001000.00000 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 -0.08307 0.39753 -0.01057 0.12074 0.25538 R6 R7 R8 R9 R10 1 -0.00711 0.08307 0.00000 0.00000 -0.39753 R11 R12 R13 R14 R15 1 0.01057 0.00711 -0.12074 -0.25538 0.08307 R16 R17 R18 R19 R20 1 -0.25538 -0.12074 0.00711 0.01057 -0.08307 R21 R22 R23 R24 R25 1 0.00000 0.25538 -0.00711 -0.01057 0.12074 A1 A2 A3 A4 A5 1 0.04991 0.04482 0.02320 0.00000 0.00929 A6 A7 A8 A9 A10 1 -0.00929 -0.04991 -0.04482 -0.02320 -0.04482 A11 A12 A13 A14 A15 1 -0.04991 -0.02320 0.00000 -0.00929 0.00929 A16 A17 A18 D1 D2 1 0.04482 0.04991 0.02320 -0.13759 -0.13595 D3 D4 D5 D6 D7 1 0.14338 0.14502 -0.13759 0.14338 -0.13595 D8 D9 D10 D11 D12 1 0.14502 -0.14338 -0.14502 0.13759 0.13595 D13 D14 D15 D16 1 -0.14338 0.13759 -0.14502 0.13595 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R2 4.26041 0.00000 0.00000 0.00009 0.00009 4.26051 R3 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R4 4.71203 0.00000 0.00000 0.00011 0.00011 4.71214 R5 5.07291 0.00000 0.00000 0.00010 0.00010 5.07301 R6 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R7 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R8 5.41236 0.00000 0.00000 0.00012 0.00012 5.41248 R9 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R10 4.26041 0.00000 0.00000 0.00009 0.00009 4.26051 R11 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R12 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R13 4.71203 0.00000 0.00000 0.00011 0.00011 4.71214 R14 5.07291 0.00000 0.00000 0.00010 0.00010 5.07301 R15 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R16 5.07291 0.00000 0.00000 0.00010 0.00010 5.07301 R17 4.71203 0.00000 0.00000 0.00011 0.00011 4.71214 R18 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R19 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R20 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R21 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R22 5.07291 0.00000 0.00000 0.00010 0.00010 5.07301 R23 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R24 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R25 4.71203 0.00000 0.00000 0.00011 0.00011 4.71214 A1 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A2 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A3 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A4 2.14454 0.00000 0.00000 -0.00001 -0.00001 2.14453 A5 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A6 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A7 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A8 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A9 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A10 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A11 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A12 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A13 2.14454 0.00000 0.00000 -0.00001 -0.00001 2.14453 A14 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A15 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A16 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08570 A17 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A18 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 D1 3.08409 0.00000 0.00000 0.00000 0.00000 3.08410 D2 0.27368 0.00000 0.00000 0.00002 0.00002 0.27370 D3 -0.53976 0.00000 0.00000 -0.00002 -0.00002 -0.53978 D4 2.93302 0.00000 0.00000 0.00000 0.00000 2.93301 D5 -3.08409 0.00000 0.00000 0.00000 0.00000 -3.08410 D6 0.53976 0.00000 0.00000 0.00002 0.00002 0.53978 D7 -0.27368 0.00000 0.00000 -0.00002 -0.00002 -0.27370 D8 -2.93302 0.00000 0.00000 0.00000 0.00000 -2.93301 D9 -0.53976 0.00000 0.00000 -0.00002 -0.00002 -0.53978 D10 2.93302 0.00000 0.00000 0.00000 0.00000 2.93301 D11 3.08409 0.00000 0.00000 0.00000 0.00000 3.08410 D12 0.27368 0.00000 0.00000 0.00002 0.00002 0.27370 D13 0.53976 0.00000 0.00000 0.00002 0.00002 0.53978 D14 -3.08409 0.00000 0.00000 0.00000 0.00000 -3.08410 D15 -2.93302 0.00000 0.00000 0.00000 0.00000 -2.93301 D16 -0.27368 0.00000 0.00000 -0.00002 -0.00002 -0.27370 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-9.606686D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2545 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4935 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6845 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8641 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2545 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4935 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6845 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6845 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4935 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6845 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.1096 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.502 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.8341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8729 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.2399 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.2399 -DE/DX = 0.0 ! ! A7 A(2,3,13) 120.1096 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.502 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.8341 -DE/DX = 0.0 ! ! A10 A(5,4,15) 119.502 -DE/DX = 0.0 ! ! A11 A(5,4,16) 120.1096 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.8341 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.8729 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2399 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.2399 -DE/DX = 0.0 ! ! A16 A(5,6,10) 119.502 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1096 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.8341 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.7054 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 15.6807 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -30.9257 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 168.0496 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.7054 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 30.9257 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -15.6807 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -168.0496 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -30.9257 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 168.0496 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.7054 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 15.6807 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 30.9257 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.7054 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -168.0496 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -15.6807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225322 1.127257 0.178785 2 6 0 0.000000 1.432050 -0.414566 3 6 0 -1.225322 1.127257 0.178785 4 6 0 -1.225322 -1.127257 0.178785 5 6 0 0.000000 -1.432050 -0.414566 6 6 0 1.225322 -1.127257 0.178785 7 1 0 2.152311 1.336614 -0.346947 8 1 0 0.000000 1.628624 -1.487238 9 1 0 0.000000 -1.628624 -1.487238 10 1 0 1.307394 -1.117111 1.262118 11 1 0 2.152311 -1.336614 -0.346947 12 1 0 1.307394 1.117111 1.262118 13 1 0 -2.152311 1.336614 -0.346947 14 1 0 -1.307394 1.117111 1.262118 15 1 0 -1.307394 -1.117111 1.262118 16 1 0 -2.152311 -1.336614 -0.346947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395126 0.000000 3 C 2.450643 1.395126 0.000000 4 C 3.329938 2.898884 2.254514 0.000000 5 C 2.898884 2.864100 2.898884 1.395126 0.000000 6 C 2.254514 2.898884 3.329938 2.450643 1.395126 7 H 1.086064 2.155487 3.424709 4.213723 3.507494 8 H 2.128008 1.090535 2.128008 3.445566 3.243201 9 H 3.445566 3.243201 3.445566 2.128008 1.090535 10 H 2.493498 3.319453 3.553230 2.754698 2.149356 11 H 2.684467 3.507494 4.213723 3.424709 2.155487 12 H 1.086484 2.149356 2.754698 3.553230 3.319453 13 H 3.424709 2.155487 1.086064 2.684467 3.507494 14 H 2.754698 2.149356 1.086484 2.493498 3.319453 15 H 3.553230 3.319453 2.493498 1.086484 2.149356 16 H 4.213723 3.507494 2.684467 1.086064 2.155487 6 7 8 9 10 6 C 0.000000 7 H 2.684467 0.000000 8 H 3.445566 2.453157 0.000000 9 H 2.128008 3.837362 3.257248 0.000000 10 H 1.086484 3.053480 4.099670 3.087051 0.000000 11 H 1.086064 2.673228 3.837362 2.453157 1.830616 12 H 2.493498 1.830616 3.087051 4.099670 2.234222 13 H 4.213723 4.304623 2.453157 3.837362 4.536454 14 H 3.553230 3.821888 3.087051 4.099670 3.439311 15 H 2.754698 4.536454 4.099670 3.087051 2.614787 16 H 3.424709 5.067142 3.837362 2.453157 3.821888 11 12 13 14 15 11 H 0.000000 12 H 3.053480 0.000000 13 H 5.067142 3.821888 0.000000 14 H 4.536454 2.614787 1.830616 0.000000 15 H 3.821888 3.439311 3.053480 2.234222 0.000000 16 H 4.304623 4.536454 2.673228 3.053480 1.830616 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 1.225322 1.127257 0.178736 2 6 0 0.000000 1.432050 -0.414615 3 6 0 -1.225322 1.127257 0.178736 4 6 0 -1.225322 -1.127257 0.178736 5 6 0 0.000000 -1.432050 -0.414615 6 6 0 1.225322 -1.127257 0.178736 7 1 0 2.152311 1.336614 -0.346996 8 1 0 0.000000 1.628624 -1.487288 9 1 0 0.000000 -1.628624 -1.487288 10 1 0 1.307394 -1.117111 1.262069 11 1 0 2.152311 -1.336614 -0.346996 12 1 0 1.307394 1.117111 1.262069 13 1 0 -2.152311 1.336614 -0.346996 14 1 0 -1.307394 1.117111 1.262069 15 1 0 -1.307394 -1.117111 1.262069 16 1 0 -2.152311 -1.336614 -0.346996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079417 3.4899370 2.2418958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18085 -10.18082 -10.18081 -10.18080 -10.17133 Alpha occ. eigenvalues -- -10.17124 -0.79727 -0.76188 -0.68539 -0.64337 Alpha occ. eigenvalues -- -0.56379 -0.52888 -0.47847 -0.45350 -0.43833 Alpha occ. eigenvalues -- -0.40450 -0.38168 -0.36642 -0.35821 -0.33953 Alpha occ. eigenvalues -- -0.33582 -0.22225 -0.21691 Alpha virt. eigenvalues -- 0.00098 0.00727 0.09644 0.11574 0.12808 Alpha virt. eigenvalues -- 0.13157 0.13925 0.17649 0.18760 0.18870 Alpha virt. eigenvalues -- 0.19426 0.23114 0.23351 0.27296 0.33308 Alpha virt. eigenvalues -- 0.36057 0.40868 0.50321 0.52145 0.55828 Alpha virt. eigenvalues -- 0.57276 0.57884 0.60092 0.63295 0.63962 Alpha virt. eigenvalues -- 0.66461 0.67485 0.69158 0.72072 0.72515 Alpha virt. eigenvalues -- 0.81011 0.81024 0.85722 0.87394 0.87400 Alpha virt. eigenvalues -- 0.90605 0.92076 0.95493 0.95503 0.97078 Alpha virt. eigenvalues -- 0.97686 0.99714 1.00947 1.08867 1.11873 Alpha virt. eigenvalues -- 1.15934 1.25746 1.34755 1.45769 1.67377 Alpha virt. eigenvalues -- 1.77631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074741 0.537849 -0.049776 -0.019644 -0.022451 0.107864 2 C 0.537849 4.799624 0.537849 -0.022451 -0.045331 -0.022451 3 C -0.049776 0.537849 5.074741 0.107864 -0.022451 -0.019644 4 C -0.019644 -0.022451 0.107864 5.074741 0.537849 -0.049776 5 C -0.022451 -0.045331 -0.022451 0.537849 4.799624 0.537849 6 C 0.107864 -0.022451 -0.019644 -0.049776 0.537849 5.074741 7 H 0.364768 -0.026520 0.005107 0.000179 0.000285 -0.006675 8 H -0.051078 0.379433 -0.051078 0.000263 -0.000924 0.000263 9 H 0.000263 -0.000924 0.000263 -0.051078 0.379433 -0.051078 10 H -0.011965 -0.001241 0.000941 -0.008013 -0.041022 0.375182 11 H -0.006675 0.000285 0.000179 0.005107 -0.026520 0.364768 12 H 0.375182 -0.041022 -0.008013 0.000941 -0.001241 -0.011965 13 H 0.005107 -0.026520 0.364768 -0.006675 0.000285 0.000179 14 H -0.008013 -0.041022 0.375182 -0.011965 -0.001241 0.000941 15 H 0.000941 -0.001241 -0.011965 0.375182 -0.041022 -0.008013 16 H 0.000179 0.000285 -0.006675 0.364768 -0.026520 0.005107 7 8 9 10 11 12 1 C 0.364768 -0.051078 0.000263 -0.011965 -0.006675 0.375182 2 C -0.026520 0.379433 -0.000924 -0.001241 0.000285 -0.041022 3 C 0.005107 -0.051078 0.000263 0.000941 0.000179 -0.008013 4 C 0.000179 0.000263 -0.051078 -0.008013 0.005107 0.000941 5 C 0.000285 -0.000924 0.379433 -0.041022 -0.026520 -0.001241 6 C -0.006675 0.000263 -0.051078 0.375182 0.364768 -0.011965 7 H 0.585592 -0.006784 0.000043 0.000704 -0.001353 -0.041679 8 H -0.006784 0.616134 -0.000243 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000243 0.616134 0.005331 -0.006784 -0.000039 10 H 0.000704 -0.000039 0.005331 0.591993 -0.041679 -0.003643 11 H -0.001353 0.000043 -0.006784 -0.041679 0.585592 0.000704 12 H -0.041679 0.005331 -0.000039 -0.003643 0.000704 0.591993 13 H -0.000212 -0.006784 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000107 -0.000007 0.004593 15 H -0.000007 -0.000039 0.005331 0.004593 -0.000001 -0.000107 16 H -0.000001 0.000043 -0.006784 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008013 0.000941 0.000179 2 C -0.026520 -0.041022 -0.001241 0.000285 3 C 0.364768 0.375182 -0.011965 -0.006675 4 C -0.006675 -0.011965 0.375182 0.364768 5 C 0.000285 -0.001241 -0.041022 -0.026520 6 C 0.000179 0.000941 -0.008013 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006784 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006784 10 H -0.000007 -0.000107 0.004593 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004593 -0.000107 -0.000007 13 H 0.585592 -0.041679 0.000704 -0.001353 14 H -0.041679 0.591993 -0.003643 0.000704 15 H 0.000704 -0.003643 0.591993 -0.041679 16 H -0.001353 0.000704 -0.041679 0.585592 Mulliken atomic charges: 1 1 C -0.297291 2 C -0.026601 3 C -0.297291 4 C -0.297291 5 C -0.026601 6 C -0.297291 7 H 0.126554 8 H 0.110128 9 H 0.110128 10 H 0.128974 11 H 0.126554 12 H 0.128974 13 H 0.126554 14 H 0.128974 15 H 0.128974 16 H 0.126554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041764 2 C 0.083527 3 C -0.041764 4 C -0.041764 5 C 0.083527 6 C -0.041764 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): = 613.5406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6260 YY= -42.7145 ZZ= -35.7481 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4036 YY= -4.6850 ZZ= 2.2814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0674 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3513 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5773 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.2140 YYYY= -448.3758 ZZZZ= -95.4521 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.5421 XXZZ= -70.6869 YYZZ= -80.6298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.239297782971D+02 E-N=-9.907320982449D+02 KE= 2.330405080161D+02 Symmetry A1 KE= 7.503125849531D+01 Symmetry A2 KE= 3.995599800463D+01 Symmetry B1 KE= 4.148516345444D+01 Symmetry B2 KE= 7.656808806170D+01 1|1|UNPC-UNK|FTS|RB3LYP|6-31G|C6H10|PCUSER|17-Dec-2010|0||# opt=(calcf c,ts,noeigen) freq rb3lyp/6-31g geom=connectivity||boat||0,1|C,1.22532 1558,1.1272571548,0.1787851953|C,0.,1.4320497749,-0.414566098|C,-1.225 321558,1.1272571548,0.1787851953|C,-1.225321558,-1.1272571548,0.178785 1953|C,0.,-1.4320497749,-0.414566098|C,1.225321558,-1.1272571548,0.178 7851953|H,2.1523114515,1.3366139143,-0.3469465428|H,0.,1.6286239835,-1 .4872383967|H,0.,-1.6286239835,-1.4872383967|H,1.3073935755,-1.1171109 996,1.2621178023|H,2.1523114515,-1.3366139143,-0.3469465428|H,1.307393 5755,1.1171109996,1.2621178023|H,-2.1523114515,1.3366139143,-0.3469465 428|H,-1.3073935755,1.1171109996,1.2621178023|H,-1.3073935755,-1.11711 09996,1.2621178023|H,-2.1523114515,-1.3366139143,-0.3469465428||Versio n=IA32W-G03RevE.01|State=1-A1|HF=-234.4929146|RMSD=1.028e-009|RMSF=2.3 94e-006|Thermal=0.|Dipole=0.,0.,0.0276901|PG=C02V [SGV(C2H2),X(C4H8)]| |@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 11:51:56 2010. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G 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=6,11=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; ---- boat ---- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\dm108\mod3\tsboat6g31.chk Charge = 0 Multiplicity = 1 C,0,1.225321558,1.1272571548,0.1787851953 C,0,0.,1.4320497749,-0.414566098 C,0,-1.225321558,1.1272571548,0.1787851953 C,0,-1.225321558,-1.1272571548,0.1787851953 C,0,0.,-1.4320497749,-0.414566098 C,0,1.225321558,-1.1272571548,0.1787851953 H,0,2.1523114515,1.3366139143,-0.3469465428 H,0,0.,1.6286239835,-1.4872383967 H,0,0.,-1.6286239835,-1.4872383967 H,0,1.3073935755,-1.1171109996,1.2621178023 H,0,2.1523114515,-1.3366139143,-0.3469465428 H,0,1.3073935755,1.1171109996,1.2621178023 H,0,-2.1523114515,1.3366139143,-0.3469465428 H,0,-1.3073935755,1.1171109996,1.2621178023 H,0,-1.3073935755,-1.1171109996,1.2621178023 H,0,-2.1523114515,-1.3366139143,-0.3469465428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2545 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4935 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6845 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0865 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8641 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2545 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4935 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6845 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3951 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6845 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4935 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6845 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0865 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4935 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 120.1096 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.502 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.8341 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.8729 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.2399 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.2399 calculate D2E/DX2 analytically ! ! A7 A(2,3,13) 120.1096 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.502 calculate D2E/DX2 analytically ! ! A9 A(13,3,14) 114.8341 calculate D2E/DX2 analytically ! ! A10 A(5,4,15) 119.502 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 120.1096 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 114.8341 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.8729 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.2399 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.2399 calculate D2E/DX2 analytically ! ! A16 A(5,6,10) 119.502 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.1096 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 114.8341 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.7054 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 15.6807 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -30.9257 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 168.0496 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,13) -176.7054 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,14) 30.9257 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,13) -15.6807 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,14) -168.0496 calculate D2E/DX2 analytically ! ! D9 D(15,4,5,6) -30.9257 calculate D2E/DX2 analytically ! ! D10 D(15,4,5,9) 168.0496 calculate D2E/DX2 analytically ! ! D11 D(16,4,5,6) 176.7054 calculate D2E/DX2 analytically ! ! D12 D(16,4,5,9) 15.6807 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,10) 30.9257 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,11) -176.7054 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,10) -168.0496 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,11) -15.6807 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 1.225322 1.127257 0.178785 2 6 0 0.000000 1.432050 -0.414566 3 6 0 -1.225322 1.127257 0.178785 4 6 0 -1.225322 -1.127257 0.178785 5 6 0 0.000000 -1.432050 -0.414566 6 6 0 1.225322 -1.127257 0.178785 7 1 0 2.152311 1.336614 -0.346947 8 1 0 0.000000 1.628624 -1.487238 9 1 0 0.000000 -1.628624 -1.487238 10 1 0 1.307394 -1.117111 1.262118 11 1 0 2.152311 -1.336614 -0.346947 12 1 0 1.307394 1.117111 1.262118 13 1 0 -2.152311 1.336614 -0.346947 14 1 0 -1.307394 1.117111 1.262118 15 1 0 -1.307394 -1.117111 1.262118 16 1 0 -2.152311 -1.336614 -0.346947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395126 0.000000 3 C 2.450643 1.395126 0.000000 4 C 3.329938 2.898884 2.254514 0.000000 5 C 2.898884 2.864100 2.898884 1.395126 0.000000 6 C 2.254514 2.898884 3.329938 2.450643 1.395126 7 H 1.086064 2.155487 3.424709 4.213723 3.507494 8 H 2.128008 1.090535 2.128008 3.445566 3.243201 9 H 3.445566 3.243201 3.445566 2.128008 1.090535 10 H 2.493498 3.319453 3.553230 2.754698 2.149356 11 H 2.684467 3.507494 4.213723 3.424709 2.155487 12 H 1.086484 2.149356 2.754698 3.553230 3.319453 13 H 3.424709 2.155487 1.086064 2.684467 3.507494 14 H 2.754698 2.149356 1.086484 2.493498 3.319453 15 H 3.553230 3.319453 2.493498 1.086484 2.149356 16 H 4.213723 3.507494 2.684467 1.086064 2.155487 6 7 8 9 10 6 C 0.000000 7 H 2.684467 0.000000 8 H 3.445566 2.453157 0.000000 9 H 2.128008 3.837362 3.257248 0.000000 10 H 1.086484 3.053480 4.099670 3.087051 0.000000 11 H 1.086064 2.673228 3.837362 2.453157 1.830616 12 H 2.493498 1.830616 3.087051 4.099670 2.234222 13 H 4.213723 4.304623 2.453157 3.837362 4.536454 14 H 3.553230 3.821888 3.087051 4.099670 3.439311 15 H 2.754698 4.536454 4.099670 3.087051 2.614787 16 H 3.424709 5.067142 3.837362 2.453157 3.821888 11 12 13 14 15 11 H 0.000000 12 H 3.053480 0.000000 13 H 5.067142 3.821888 0.000000 14 H 4.536454 2.614787 1.830616 0.000000 15 H 3.821888 3.439311 3.053480 2.234222 0.000000 16 H 4.304623 4.536454 2.673228 3.053480 1.830616 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 1.225322 1.127257 0.178736 2 6 0 0.000000 1.432050 -0.414615 3 6 0 -1.225322 1.127257 0.178736 4 6 0 -1.225322 -1.127257 0.178736 5 6 0 0.000000 -1.432050 -0.414615 6 6 0 1.225322 -1.127257 0.178736 7 1 0 2.152311 1.336614 -0.346996 8 1 0 0.000000 1.628624 -1.487288 9 1 0 0.000000 -1.628624 -1.487288 10 1 0 1.307394 -1.117111 1.262069 11 1 0 2.152311 -1.336614 -0.346996 12 1 0 1.307394 1.117111 1.262069 13 1 0 -2.152311 1.336614 -0.346996 14 1 0 -1.307394 1.117111 1.262069 15 1 0 -1.307394 -1.117111 1.262069 16 1 0 -2.152311 -1.336614 -0.346996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079417 3.4899370 2.2418958 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9297782971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\dm108\mod3\tsboat6g31.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707450. SCF Done: E(RB+HF-LYP) = -234.492914588 A.U. after 1 cycles Convg = 0.1230D-09 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. 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. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 116 with in-core refinement. Isotropic polarizability for W= 0.000000 69.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18085 -10.18082 -10.18081 -10.18080 -10.17133 Alpha occ. eigenvalues -- -10.17124 -0.79727 -0.76188 -0.68539 -0.64337 Alpha occ. eigenvalues -- -0.56379 -0.52888 -0.47847 -0.45350 -0.43833 Alpha occ. eigenvalues -- -0.40450 -0.38168 -0.36642 -0.35821 -0.33953 Alpha occ. eigenvalues -- -0.33582 -0.22225 -0.21691 Alpha virt. eigenvalues -- 0.00098 0.00727 0.09644 0.11574 0.12808 Alpha virt. eigenvalues -- 0.13157 0.13925 0.17649 0.18760 0.18870 Alpha virt. eigenvalues -- 0.19426 0.23114 0.23351 0.27296 0.33308 Alpha virt. eigenvalues -- 0.36057 0.40868 0.50321 0.52145 0.55828 Alpha virt. eigenvalues -- 0.57276 0.57884 0.60092 0.63295 0.63962 Alpha virt. eigenvalues -- 0.66461 0.67485 0.69158 0.72072 0.72515 Alpha virt. eigenvalues -- 0.81011 0.81024 0.85722 0.87394 0.87400 Alpha virt. eigenvalues -- 0.90605 0.92076 0.95493 0.95503 0.97078 Alpha virt. eigenvalues -- 0.97686 0.99714 1.00947 1.08867 1.11873 Alpha virt. eigenvalues -- 1.15934 1.25746 1.34755 1.45769 1.67377 Alpha virt. eigenvalues -- 1.77631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074741 0.537849 -0.049776 -0.019644 -0.022451 0.107864 2 C 0.537849 4.799624 0.537849 -0.022451 -0.045331 -0.022451 3 C -0.049776 0.537849 5.074741 0.107864 -0.022451 -0.019644 4 C -0.019644 -0.022451 0.107864 5.074741 0.537849 -0.049776 5 C -0.022451 -0.045331 -0.022451 0.537849 4.799624 0.537849 6 C 0.107864 -0.022451 -0.019644 -0.049776 0.537849 5.074741 7 H 0.364768 -0.026520 0.005107 0.000179 0.000285 -0.006675 8 H -0.051078 0.379433 -0.051078 0.000263 -0.000924 0.000263 9 H 0.000263 -0.000924 0.000263 -0.051078 0.379433 -0.051078 10 H -0.011965 -0.001241 0.000941 -0.008013 -0.041022 0.375182 11 H -0.006675 0.000285 0.000179 0.005107 -0.026520 0.364768 12 H 0.375182 -0.041022 -0.008013 0.000941 -0.001241 -0.011965 13 H 0.005107 -0.026520 0.364768 -0.006675 0.000285 0.000179 14 H -0.008013 -0.041022 0.375182 -0.011965 -0.001241 0.000941 15 H 0.000941 -0.001241 -0.011965 0.375182 -0.041022 -0.008013 16 H 0.000179 0.000285 -0.006675 0.364768 -0.026520 0.005107 7 8 9 10 11 12 1 C 0.364768 -0.051078 0.000263 -0.011965 -0.006675 0.375182 2 C -0.026520 0.379433 -0.000924 -0.001241 0.000285 -0.041022 3 C 0.005107 -0.051078 0.000263 0.000941 0.000179 -0.008013 4 C 0.000179 0.000263 -0.051078 -0.008013 0.005107 0.000941 5 C 0.000285 -0.000924 0.379433 -0.041022 -0.026520 -0.001241 6 C -0.006675 0.000263 -0.051078 0.375182 0.364768 -0.011965 7 H 0.585592 -0.006784 0.000043 0.000704 -0.001353 -0.041679 8 H -0.006784 0.616134 -0.000243 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000243 0.616134 0.005331 -0.006784 -0.000039 10 H 0.000704 -0.000039 0.005331 0.591993 -0.041679 -0.003643 11 H -0.001353 0.000043 -0.006784 -0.041679 0.585592 0.000704 12 H -0.041679 0.005331 -0.000039 -0.003643 0.000704 0.591993 13 H -0.000212 -0.006784 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000107 -0.000007 0.004593 15 H -0.000007 -0.000039 0.005331 0.004593 -0.000001 -0.000107 16 H -0.000001 0.000043 -0.006784 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008013 0.000941 0.000179 2 C -0.026520 -0.041022 -0.001241 0.000285 3 C 0.364768 0.375182 -0.011965 -0.006675 4 C -0.006675 -0.011965 0.375182 0.364768 5 C 0.000285 -0.001241 -0.041022 -0.026520 6 C 0.000179 0.000941 -0.008013 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006784 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006784 10 H -0.000007 -0.000107 0.004593 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004593 -0.000107 -0.000007 13 H 0.585592 -0.041679 0.000704 -0.001353 14 H -0.041679 0.591993 -0.003643 0.000704 15 H 0.000704 -0.003643 0.591993 -0.041679 16 H -0.001353 0.000704 -0.041679 0.585592 Mulliken atomic charges: 1 1 C -0.297291 2 C -0.026601 3 C -0.297291 4 C -0.297291 5 C -0.026601 6 C -0.297291 7 H 0.126554 8 H 0.110128 9 H 0.110128 10 H 0.128974 11 H 0.126554 12 H 0.128974 13 H 0.126554 14 H 0.128974 15 H 0.128974 16 H 0.126554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041764 2 C 0.083527 3 C -0.041764 4 C -0.041764 5 C 0.083527 6 C -0.041764 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 0.061234 2 C -0.111584 3 C 0.061234 4 C 0.061234 5 C -0.111584 6 C 0.061234 7 H -0.002132 8 H 0.006748 9 H 0.006748 10 H -0.006684 11 H -0.002132 12 H -0.006684 13 H -0.002132 14 H -0.006684 15 H -0.006684 16 H -0.002132 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052418 2 C -0.104836 3 C 0.052418 4 C 0.052418 5 C -0.104836 6 C 0.052418 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): = 613.5406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6260 YY= -42.7145 ZZ= -35.7481 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4036 YY= -4.6850 ZZ= 2.2814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0674 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3513 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5773 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.2140 YYYY= -448.3758 ZZZZ= -95.4521 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.5421 XXZZ= -70.6869 YYZZ= -80.6298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.239297782971D+02 E-N=-9.907320982782D+02 KE= 2.330405080244D+02 Symmetry A1 KE= 7.503125849718D+01 Symmetry A2 KE= 3.995599800599D+01 Symmetry B1 KE= 4.148516345520D+01 Symmetry B2 KE= 7.656808806600D+01 Exact polarizability: 81.473 0.000 72.549 0.000 0.000 54.756 Approx polarizability: 141.854 0.000 121.028 0.000 0.000 78.697 Full mass-weighted force constant matrix: Low frequencies --- -504.3306 -13.8110 -0.0011 -0.0010 -0.0008 12.9445 Low frequencies --- 20.0090 136.0769 261.3987 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9965987 4.5558929 0.6132988 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 -- -504.3299 136.0404 261.3987 Red. masses -- 8.9626 2.2860 6.7408 Frc consts -- 1.3431 0.0249 0.2714 IR Inten -- 1.3284 0.0000 0.2650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.42 -0.01 -0.04 -0.01 0.16 0.01 0.34 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.16 -0.02 3 6 -0.03 -0.42 0.01 -0.04 0.01 -0.16 -0.01 0.34 0.01 4 6 -0.03 0.42 0.01 0.04 0.01 0.16 -0.01 -0.34 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.16 -0.02 6 6 -0.03 -0.42 -0.01 0.04 -0.01 -0.16 0.01 -0.34 0.01 7 1 0.01 0.22 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.21 -0.01 9 1 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 -0.21 -0.01 10 1 -0.03 0.14 -0.03 0.22 -0.11 -0.18 -0.02 -0.13 0.01 11 1 0.01 -0.22 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.14 -0.03 -0.22 -0.11 0.18 -0.02 0.13 0.01 13 1 0.01 -0.22 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.14 0.03 -0.22 0.11 -0.18 0.02 0.13 0.01 15 1 -0.03 -0.14 0.03 0.22 0.11 0.18 0.02 -0.13 0.01 16 1 0.01 0.22 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 331.4903 381.1977 403.8276 Red. masses -- 4.3821 2.0414 2.0703 Frc consts -- 0.2837 0.1748 0.1989 IR Inten -- 0.0000 4.2718 0.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.20 0.04 0.00 0.07 0.08 0.03 -0.05 -0.04 2 6 0.13 0.00 0.00 0.00 -0.15 0.00 0.00 0.17 0.10 3 6 0.16 -0.20 -0.04 0.00 0.07 0.08 -0.03 -0.05 -0.04 4 6 -0.16 -0.20 0.04 0.00 0.07 -0.08 -0.03 0.05 -0.04 5 6 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.17 0.10 6 6 -0.16 0.20 -0.04 0.00 0.07 -0.08 0.03 0.05 -0.04 7 1 0.15 0.25 0.04 0.00 0.01 0.06 -0.02 0.07 -0.09 8 1 0.16 0.00 0.00 0.00 -0.53 -0.07 0.00 0.52 0.16 9 1 -0.16 0.00 0.00 0.00 -0.53 0.07 0.00 -0.52 0.16 10 1 -0.16 0.22 -0.04 0.02 0.27 -0.09 0.14 0.20 -0.06 11 1 -0.15 0.25 -0.04 0.00 0.01 -0.06 -0.02 -0.07 -0.09 12 1 0.16 0.22 0.04 -0.02 0.27 0.09 0.14 -0.20 -0.06 13 1 0.15 -0.25 -0.04 0.00 0.01 0.06 0.02 0.07 -0.09 14 1 0.16 -0.22 -0.04 0.02 0.27 0.09 -0.14 -0.20 -0.06 15 1 -0.16 -0.22 0.04 -0.02 0.27 -0.09 -0.14 0.20 -0.06 16 1 -0.15 -0.25 0.04 0.00 0.01 -0.06 0.02 -0.07 -0.09 7 8 9 B2 A1 A1 Frequencies -- 415.8807 444.9799 751.4894 Red. masses -- 1.7325 1.8170 1.3832 Frc consts -- 0.1765 0.2120 0.4602 IR Inten -- 3.1092 0.1668 0.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.03 -0.03 0.03 0.00 -0.01 2 6 0.00 -0.02 0.12 0.00 -0.09 0.10 0.00 -0.12 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.03 -0.03 -0.03 0.00 -0.01 4 6 0.09 0.01 0.03 -0.09 -0.03 -0.03 -0.03 0.00 -0.01 5 6 0.00 -0.02 -0.12 0.00 0.09 0.10 0.00 0.12 0.00 6 6 -0.09 0.01 0.03 0.09 -0.03 -0.03 0.03 0.00 -0.01 7 1 -0.04 -0.02 -0.28 -0.04 0.00 -0.26 0.02 0.39 0.12 8 1 0.00 -0.08 0.11 0.00 -0.23 0.07 0.00 0.21 0.06 9 1 0.00 -0.08 -0.11 0.00 0.23 0.07 0.00 -0.21 0.06 10 1 -0.37 0.07 0.06 0.35 -0.09 -0.05 -0.07 0.22 -0.01 11 1 0.04 -0.02 0.28 -0.04 0.00 -0.26 0.02 -0.39 0.12 12 1 0.37 0.07 -0.06 0.35 0.09 -0.05 -0.07 -0.22 -0.01 13 1 0.04 -0.02 -0.28 0.04 0.00 -0.26 -0.02 0.39 0.12 14 1 -0.37 0.07 -0.06 -0.35 0.09 -0.05 0.07 -0.22 -0.01 15 1 0.37 0.07 0.06 -0.35 -0.09 -0.05 0.07 0.22 -0.01 16 1 -0.04 -0.02 0.28 0.04 0.00 -0.26 -0.02 -0.39 0.12 10 11 12 B2 B1 B1 Frequencies -- 776.0779 785.4577 842.3587 Red. masses -- 1.4130 1.0952 1.0929 Frc consts -- 0.5014 0.3981 0.4569 IR Inten -- 37.1837 1.3397 15.1762 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 0.12 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 0.12 -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 -0.41 -0.06 0.06 0.28 0.18 0.05 -0.39 -0.02 8 1 0.00 -0.30 -0.07 -0.04 0.00 0.00 0.05 0.00 0.00 9 1 0.00 -0.30 0.07 -0.04 0.00 0.00 0.05 0.00 0.00 10 1 -0.02 0.14 -0.02 -0.16 0.32 -0.03 -0.06 0.30 -0.02 11 1 -0.01 -0.41 0.06 0.06 -0.28 0.18 0.05 0.39 -0.02 12 1 0.02 0.14 0.02 -0.16 -0.32 -0.03 -0.06 -0.30 -0.02 13 1 -0.01 -0.41 -0.06 0.06 -0.28 -0.18 0.05 0.39 0.02 14 1 -0.02 0.14 0.02 -0.16 0.32 0.03 -0.06 0.30 0.02 15 1 0.02 0.14 -0.02 -0.16 -0.32 0.03 -0.06 -0.30 0.02 16 1 0.01 -0.41 0.06 0.06 0.28 -0.18 0.05 -0.39 0.02 13 14 15 A2 A2 A1 Frequencies -- 857.5241 974.4743 991.8852 Red. masses -- 1.1380 1.1026 1.2403 Frc consts -- 0.4931 0.6169 0.7190 IR Inten -- 0.0000 0.0000 3.5897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 -0.02 -0.01 0.04 0.02 -0.05 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 3 6 -0.02 -0.01 -0.05 -0.02 0.01 -0.04 -0.02 -0.05 0.00 4 6 0.02 -0.01 0.05 0.02 0.01 0.04 -0.02 0.05 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 6 6 0.02 0.01 -0.05 0.02 -0.01 -0.04 0.02 0.05 0.00 7 1 -0.05 -0.32 -0.14 -0.18 0.16 -0.19 -0.02 0.34 0.07 8 1 0.08 0.00 0.00 0.23 0.00 0.00 0.00 -0.23 -0.06 9 1 -0.08 0.00 0.00 -0.23 0.00 0.00 0.00 0.23 -0.06 10 1 -0.11 0.32 -0.05 -0.31 -0.17 -0.01 -0.02 -0.31 0.01 11 1 0.05 -0.32 0.14 0.18 0.16 0.19 -0.02 -0.34 0.07 12 1 0.11 0.32 0.05 0.31 -0.17 0.01 -0.02 0.31 0.01 13 1 -0.05 0.32 0.14 -0.18 -0.16 0.19 0.02 0.34 0.07 14 1 0.11 -0.32 -0.05 0.31 0.17 -0.01 0.02 0.31 0.01 15 1 -0.11 -0.32 0.05 -0.31 0.17 0.01 0.02 -0.31 0.01 16 1 0.05 0.32 -0.14 0.18 -0.16 -0.19 0.02 -0.34 0.07 16 17 18 B1 A2 B2 Frequencies -- 1002.3305 1029.7903 1030.0969 Red. masses -- 1.0975 1.2486 1.4299 Frc consts -- 0.6496 0.7801 0.8939 IR Inten -- 0.3015 0.0000 2.6460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 0.01 -0.07 0.00 0.05 0.07 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.03 3 6 -0.02 0.01 -0.04 0.01 0.07 0.00 -0.05 0.07 0.01 4 6 -0.02 -0.01 -0.04 -0.01 0.07 0.00 0.05 0.07 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.03 6 6 -0.02 0.01 0.04 -0.01 -0.07 0.00 -0.05 0.07 -0.01 7 1 -0.17 0.13 -0.18 -0.05 0.33 0.04 0.15 -0.34 0.04 8 1 0.26 0.00 0.00 0.01 0.00 0.00 0.00 0.16 0.01 9 1 0.26 0.00 0.00 -0.01 0.00 0.00 0.00 0.16 -0.01 10 1 0.28 0.23 0.01 0.01 0.36 -0.01 0.00 -0.29 0.00 11 1 -0.17 -0.13 -0.18 0.05 0.33 -0.04 -0.15 -0.34 -0.04 12 1 0.28 -0.23 0.01 -0.01 0.36 0.01 0.00 -0.29 0.00 13 1 -0.17 -0.13 0.18 -0.05 -0.33 -0.04 -0.15 -0.34 0.04 14 1 0.28 0.23 -0.01 -0.01 -0.36 -0.01 0.00 -0.29 0.00 15 1 0.28 -0.23 -0.01 0.01 -0.36 0.01 0.00 -0.29 0.00 16 1 -0.17 0.13 0.18 0.05 -0.33 0.04 0.15 -0.34 -0.04 19 20 21 A1 B2 B2 Frequencies -- 1047.1667 1049.4246 1082.4619 Red. masses -- 1.4582 1.3333 1.4403 Frc consts -- 0.9421 0.8651 0.9943 IR Inten -- 0.1436 52.1554 8.6692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.01 -0.07 0.01 0.03 -0.09 0.04 0.00 2 6 0.00 -0.06 0.00 0.00 -0.07 -0.01 0.00 0.00 0.01 3 6 0.09 -0.01 0.01 0.07 0.01 0.03 0.09 0.04 0.00 4 6 0.09 0.01 0.01 -0.07 0.01 -0.03 -0.09 0.04 0.00 5 6 0.00 0.06 0.00 0.00 -0.07 0.01 0.00 0.00 -0.01 6 6 -0.09 0.01 0.01 0.07 0.01 -0.03 0.09 0.04 0.00 7 1 -0.24 0.09 -0.21 -0.14 -0.16 -0.17 -0.21 0.04 -0.19 8 1 0.00 0.37 0.08 0.00 0.49 0.10 0.00 -0.27 -0.03 9 1 0.00 -0.37 0.08 0.00 0.49 -0.10 0.00 -0.27 0.03 10 1 0.08 -0.23 0.00 -0.06 0.20 -0.02 -0.09 -0.34 0.03 11 1 -0.24 -0.09 -0.21 0.14 -0.16 0.17 0.21 0.04 0.19 12 1 0.08 0.23 0.00 0.06 0.20 0.02 0.09 -0.34 -0.03 13 1 0.24 0.09 -0.21 0.14 -0.16 -0.17 0.21 0.04 -0.19 14 1 -0.08 0.23 0.00 -0.06 0.20 0.02 -0.09 -0.34 -0.03 15 1 -0.08 -0.23 0.00 0.06 0.20 -0.02 0.09 -0.34 0.03 16 1 0.24 -0.09 -0.21 -0.14 -0.16 0.17 -0.21 0.04 0.19 22 23 24 A1 B2 A1 Frequencies -- 1085.6230 1300.2297 1308.3256 Red. masses -- 1.3652 2.2221 2.0811 Frc consts -- 0.9480 2.2134 2.0989 IR Inten -- 0.1026 0.8668 0.2890 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.01 -0.03 0.03 -0.09 -0.03 0.02 -0.09 2 6 0.00 -0.03 -0.05 0.00 -0.05 0.18 0.00 -0.04 0.17 3 6 -0.08 -0.01 0.01 0.03 0.03 -0.09 0.03 0.02 -0.09 4 6 -0.08 0.01 0.01 -0.03 0.03 0.09 0.03 -0.02 -0.09 5 6 0.00 0.03 -0.05 0.00 -0.05 -0.18 0.00 0.04 0.17 6 6 0.08 0.01 0.01 0.03 0.03 0.09 -0.03 -0.02 -0.09 7 1 0.17 -0.14 0.11 0.03 -0.11 0.01 0.05 -0.08 0.03 8 1 0.00 0.44 0.04 0.00 -0.06 0.18 0.00 -0.04 0.18 9 1 0.00 -0.44 0.04 0.00 -0.06 -0.18 0.00 0.04 0.18 10 1 -0.04 -0.28 0.03 0.43 0.05 0.07 -0.41 -0.15 -0.06 11 1 0.17 0.14 0.11 -0.03 -0.11 -0.01 0.05 0.08 0.03 12 1 -0.04 0.28 0.03 -0.43 0.05 -0.07 -0.41 0.15 -0.06 13 1 -0.17 -0.14 0.11 -0.03 -0.11 0.01 -0.05 -0.08 0.03 14 1 0.04 0.28 0.03 0.43 0.05 -0.07 0.41 0.15 -0.06 15 1 0.04 -0.28 0.03 -0.43 0.05 0.07 0.41 -0.15 -0.06 16 1 -0.17 0.14 0.11 0.03 -0.11 -0.01 -0.05 0.08 0.03 25 26 27 B1 A2 B1 Frequencies -- 1310.7066 1333.1669 1474.5793 Red. masses -- 1.3909 1.2552 1.3221 Frc consts -- 1.4078 1.3144 1.6938 IR Inten -- 0.3284 0.0000 6.9225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.09 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 3 6 -0.04 0.01 0.05 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 -0.04 -0.01 0.05 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.09 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.04 0.01 -0.05 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 -0.07 0.06 -0.06 -0.04 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.57 0.00 0.00 0.64 0.00 0.00 -0.40 0.00 0.00 9 1 0.57 0.00 0.00 -0.64 0.00 0.00 -0.40 0.00 0.00 10 1 -0.20 -0.16 -0.04 0.19 0.03 0.05 -0.21 0.01 0.03 11 1 -0.07 -0.06 -0.06 0.04 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.20 0.16 -0.04 -0.19 0.03 -0.05 -0.21 -0.01 0.03 13 1 -0.07 -0.06 0.06 -0.04 0.01 0.05 -0.20 -0.06 0.27 14 1 -0.20 -0.16 0.04 -0.19 -0.03 0.05 -0.21 0.01 -0.03 15 1 -0.20 0.16 0.04 0.19 -0.03 -0.05 -0.21 -0.01 -0.03 16 1 -0.07 0.06 0.06 0.04 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1484.0107 1551.7475 1565.2018 Red. masses -- 1.1799 1.3073 1.2702 Frc consts -- 1.5310 1.8547 1.8335 IR Inten -- 0.0000 0.0529 7.1106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -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 -0.03 0.00 -0.02 0.03 3 6 -0.01 0.00 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.00 -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 0.03 0.00 0.02 0.03 6 6 0.01 0.00 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 -0.33 0.16 -0.02 0.33 8 1 0.25 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 -0.25 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 -0.28 0.04 0.03 0.31 -0.04 -0.06 0.32 -0.06 -0.06 11 1 -0.20 -0.03 -0.31 0.16 0.03 0.33 0.16 0.02 0.33 12 1 0.28 0.04 -0.03 -0.31 -0.04 0.06 0.32 0.06 -0.06 13 1 0.20 0.03 -0.31 0.16 0.03 -0.33 -0.16 -0.02 0.33 14 1 0.28 -0.04 0.03 0.31 -0.04 0.06 -0.32 0.06 -0.06 15 1 -0.28 -0.04 -0.03 -0.31 -0.04 -0.06 -0.32 -0.06 -0.06 16 1 -0.20 0.03 0.31 -0.16 0.03 0.33 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1579.7101 1640.6175 3141.0795 Red. masses -- 1.8639 3.5190 1.0824 Frc consts -- 2.7405 5.5807 6.2920 IR Inten -- 0.0355 0.0000 7.7620 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 0.06 0.05 0.26 0.02 -0.01 -0.19 -0.12 -0.03 0.07 8 1 -0.27 0.00 0.00 0.36 0.00 0.00 0.00 0.12 -0.66 9 1 -0.27 0.00 0.00 -0.36 0.00 0.00 0.00 0.12 0.66 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.05 11 1 0.06 -0.05 0.26 -0.02 -0.01 0.19 0.12 -0.03 -0.07 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.05 13 1 0.06 -0.05 -0.26 0.02 0.01 0.19 0.12 -0.03 0.07 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.05 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.05 16 1 0.06 0.05 -0.26 -0.02 0.01 -0.19 -0.12 -0.03 -0.07 34 35 36 A1 A2 B2 Frequencies -- 3144.5494 3152.0600 3155.7139 Red. masses -- 1.0843 1.0588 1.0636 Frc consts -- 6.3169 6.1981 6.2403 IR Inten -- 35.3399 0.0000 14.4246 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 -0.01 0.00 0.00 0.00 0.00 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.02 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.11 0.02 -0.06 -0.26 -0.05 0.16 -0.24 -0.05 0.15 8 1 0.00 -0.13 0.67 0.00 0.00 0.00 0.00 -0.03 0.17 9 1 0.00 0.13 0.67 0.00 0.00 0.00 0.00 -0.03 -0.17 10 1 0.00 0.00 0.03 0.02 0.01 0.39 0.02 0.01 0.39 11 1 0.11 -0.02 -0.06 0.26 -0.05 -0.16 0.24 -0.05 -0.15 12 1 0.00 0.00 0.03 -0.02 0.01 -0.39 -0.02 0.01 -0.39 13 1 -0.11 0.02 -0.06 -0.26 0.05 -0.16 0.24 -0.05 0.15 14 1 0.00 0.00 0.03 -0.02 -0.01 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.03 0.02 -0.01 -0.39 -0.02 0.01 0.39 16 1 -0.11 -0.02 -0.06 0.26 0.05 0.16 -0.24 -0.05 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3161.1935 3166.8548 3238.4951 Red. masses -- 1.0556 1.0612 1.1153 Frc consts -- 6.2149 6.2703 6.8915 IR Inten -- 30.2192 5.4963 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 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 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.00 -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 0.00 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.28 -0.06 0.17 0.27 0.06 -0.16 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.03 -0.13 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.03 -0.13 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.37 0.02 0.01 0.37 0.03 0.01 0.31 11 1 -0.28 0.06 0.17 0.27 -0.06 -0.16 -0.34 0.07 0.19 12 1 -0.02 0.01 -0.37 0.02 -0.01 0.37 -0.03 0.01 -0.31 13 1 -0.28 0.06 -0.17 -0.27 0.06 -0.16 0.34 -0.07 0.19 14 1 -0.02 -0.01 0.37 -0.02 -0.01 0.37 -0.03 -0.01 0.31 15 1 -0.02 0.01 0.37 -0.02 0.01 0.37 0.03 -0.01 -0.31 16 1 -0.28 -0.06 -0.17 -0.27 -0.06 -0.16 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3240.9914 3250.0704 3255.5579 Red. masses -- 1.1148 1.1138 1.1136 Frc consts -- 6.8992 6.9315 6.9541 IR Inten -- 1.7004 16.2399 55.5393 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 0.19 -0.32 -0.07 0.18 0.31 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.11 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.11 10 1 -0.03 -0.01 -0.30 0.03 0.01 0.33 -0.03 -0.01 -0.33 11 1 0.33 -0.07 -0.19 -0.32 0.07 0.18 0.31 -0.07 -0.17 12 1 0.03 -0.01 0.30 0.03 -0.01 0.33 -0.03 0.01 -0.33 13 1 0.33 -0.07 0.19 -0.32 0.07 -0.18 -0.31 0.07 -0.17 14 1 -0.03 -0.01 0.30 0.03 0.01 -0.33 0.03 0.01 -0.33 15 1 0.03 -0.01 -0.30 0.03 -0.01 -0.33 0.03 -0.01 -0.33 16 1 -0.33 -0.07 -0.19 -0.32 -0.07 -0.18 -0.31 -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 -- 409.42947 517.12716 805.00672 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) 0.21155 0.16749 0.10759 Rotational constants (GHZ): 4.40794 3.48994 2.24190 1 imaginary frequencies ignored. Zero-point vibrational energy 371654.8 (Joules/Mol) 88.82764 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.73 376.09 476.94 548.46 581.02 (Kelvin) 598.36 640.23 1081.22 1116.60 1130.10 1211.96 1233.78 1402.05 1427.10 1442.13 1481.64 1482.08 1506.64 1509.89 1557.42 1561.97 1870.74 1882.39 1885.81 1918.13 2121.59 2135.16 2232.62 2251.97 2272.85 2360.48 4519.31 4524.30 4535.11 4540.36 4548.25 4556.39 4659.47 4663.06 4676.12 4684.02 Zero-point correction= 0.141556 (Hartree/Particle) Thermal correction to Energy= 0.147860 Thermal correction to Enthalpy= 0.148804 Thermal correction to Gibbs Free Energy= 0.112790 Sum of electronic and zero-point Energies= -234.351359 Sum of electronic and thermal Energies= -234.345055 Sum of electronic and thermal Enthalpies= -234.344111 Sum of electronic and thermal Free Energies= -234.380125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.783 24.313 75.799 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.258 Vibrational 91.006 18.351 11.411 Vibration 1 0.614 1.917 2.859 Vibration 2 0.669 1.743 1.652 Vibration 3 0.714 1.613 1.253 Vibration 4 0.751 1.510 1.034 Vibration 5 0.769 1.462 0.949 Vibration 6 0.779 1.436 0.906 Vibration 7 0.804 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.131973D-51 -51.879515 -119.456998 Total V=0 0.170421D+14 13.231522 30.466705 Vib (Bot) 0.611059D-64 -64.213917 -147.858008 Vib (Bot) 1 0.149625D+01 0.175003 0.402960 Vib (Bot) 2 0.742535D+00 -0.129283 -0.297685 Vib (Bot) 3 0.563138D+00 -0.249385 -0.574230 Vib (Bot) 4 0.473912D+00 -0.324303 -0.746734 Vib (Bot) 5 0.440128D+00 -0.356421 -0.820691 Vib (Bot) 6 0.423536D+00 -0.373109 -0.859116 Vib (Bot) 7 0.386948D+00 -0.412348 -0.949465 Vib (V=0) 0.789079D+01 0.897120 2.065696 Vib (V=0) 1 0.207758D+01 0.317557 0.731203 Vib (V=0) 2 0.139519D+01 0.144632 0.333028 Vib (V=0) 3 0.125308D+01 0.097978 0.225602 Vib (V=0) 4 0.118891D+01 0.075148 0.173034 Vib (V=0) 5 0.116612D+01 0.066742 0.153680 Vib (V=0) 6 0.115527D+01 0.062685 0.144337 Vib (V=0) 7 0.113224D+01 0.053939 0.124199 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.738932D+05 4.868604 11.210376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001427 -0.000001662 0.000001060 2 6 0.000000000 0.000009624 -0.000001805 3 6 -0.000001427 -0.000001662 0.000001060 4 6 -0.000001427 0.000001662 0.000001060 5 6 0.000000000 -0.000009624 -0.000001805 6 6 0.000001427 0.000001662 0.000001060 7 1 -0.000001557 0.000000946 0.000000193 8 1 0.000000000 -0.000001168 0.000001793 9 1 0.000000000 0.000001168 0.000001793 10 1 -0.000000657 -0.000002700 -0.000001247 11 1 -0.000001557 -0.000000946 0.000000193 12 1 -0.000000657 0.000002700 -0.000001247 13 1 0.000001557 0.000000946 0.000000193 14 1 0.000000657 0.000002700 -0.000001247 15 1 0.000000657 -0.000002700 -0.000001247 16 1 0.000001557 -0.000000946 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009624 RMS 0.000002394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003780 RMS 0.000001288 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 --- -0.01869 0.00455 0.01821 0.01861 0.01945 Eigenvalues --- 0.01974 0.01979 0.02119 0.02320 0.02411 Eigenvalues --- 0.02495 0.02638 0.02719 0.03664 0.03943 Eigenvalues --- 0.09670 0.09830 0.10178 0.10444 0.11194 Eigenvalues --- 0.11631 0.11762 0.11913 0.14232 0.14753 Eigenvalues --- 0.17946 0.18584 0.21409 0.33572 0.33770 Eigenvalues --- 0.34667 0.35276 0.35290 0.35602 0.36602 Eigenvalues --- 0.36756 0.36787 0.39344 0.41783 0.48252 Eigenvalues --- 0.49356 0.526081000.000001000.000001000.00000 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 -0.08183 0.39640 -0.00979 0.12324 0.26568 R6 R7 R8 R9 R10 1 -0.00664 0.08183 0.00000 0.00000 -0.39640 R11 R12 R13 R14 R15 1 0.00979 0.00664 -0.12324 -0.26568 0.08183 R16 R17 R18 R19 R20 1 -0.26568 -0.12324 0.00664 0.00979 -0.08183 R21 R22 R23 R24 R25 1 0.00000 0.26568 -0.00664 -0.00979 0.12324 A1 A2 A3 A4 A5 1 0.04846 0.04369 0.02194 0.00000 0.01023 A6 A7 A8 A9 A10 1 -0.01023 -0.04846 -0.04369 -0.02194 -0.04369 A11 A12 A13 A14 A15 1 -0.04846 -0.02194 0.00000 -0.01023 0.01023 A16 A17 A18 D1 D2 1 0.04369 0.04846 0.02194 -0.13010 -0.12828 D3 D4 D5 D6 D7 1 0.14157 0.14338 -0.13010 0.14157 -0.12828 D8 D9 D10 D11 D12 1 0.14338 -0.14157 -0.14338 0.13010 0.12828 D13 D14 D15 D16 1 -0.14157 0.13010 -0.14338 0.12828 Angle between quadratic step and forces= 54.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R2 4.26041 0.00000 0.00000 0.00009 0.00009 4.26050 R3 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R4 4.71203 0.00000 0.00000 0.00012 0.00012 4.71215 R5 5.07291 0.00000 0.00000 0.00009 0.00009 5.07300 R6 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R7 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R8 5.41236 0.00000 0.00000 0.00012 0.00012 5.41248 R9 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R10 4.26041 0.00000 0.00000 0.00009 0.00009 4.26050 R11 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R12 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R13 4.71203 0.00000 0.00000 0.00012 0.00012 4.71215 R14 5.07291 0.00000 0.00000 0.00009 0.00009 5.07300 R15 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R16 5.07291 0.00000 0.00000 0.00009 0.00009 5.07300 R17 4.71203 0.00000 0.00000 0.00012 0.00012 4.71215 R18 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R19 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R20 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R21 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R22 5.07291 0.00000 0.00000 0.00009 0.00009 5.07300 R23 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R24 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R25 4.71203 0.00000 0.00000 0.00012 0.00012 4.71215 A1 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A2 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A3 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A4 2.14454 0.00000 0.00000 -0.00001 -0.00001 2.14453 A5 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A6 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A7 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A8 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A9 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A10 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A11 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A12 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 A13 2.14454 0.00000 0.00000 -0.00001 -0.00001 2.14453 A14 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A15 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 A16 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A17 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A18 2.00423 0.00000 0.00000 0.00000 0.00000 2.00424 D1 3.08409 0.00000 0.00000 0.00000 0.00000 3.08409 D2 0.27368 0.00000 0.00000 0.00003 0.00003 0.27371 D3 -0.53976 0.00000 0.00000 -0.00003 -0.00003 -0.53979 D4 2.93302 0.00000 0.00000 -0.00001 -0.00001 2.93301 D5 -3.08409 0.00000 0.00000 0.00000 0.00000 -3.08409 D6 0.53976 0.00000 0.00000 0.00003 0.00003 0.53979 D7 -0.27368 0.00000 0.00000 -0.00003 -0.00003 -0.27371 D8 -2.93302 0.00000 0.00000 0.00001 0.00001 -2.93301 D9 -0.53976 0.00000 0.00000 -0.00003 -0.00003 -0.53979 D10 2.93302 0.00000 0.00000 -0.00001 -0.00001 2.93301 D11 3.08409 0.00000 0.00000 0.00000 0.00000 3.08409 D12 0.27368 0.00000 0.00000 0.00003 0.00003 0.27371 D13 0.53976 0.00000 0.00000 0.00003 0.00003 0.53979 D14 -3.08409 0.00000 0.00000 0.00000 0.00000 -3.08409 D15 -2.93302 0.00000 0.00000 0.00001 0.00001 -2.93301 D16 -0.27368 0.00000 0.00000 -0.00003 -0.00003 -0.27371 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.025763D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2545 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4935 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6845 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8641 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2545 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4935 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6845 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6845 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4935 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6845 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.1096 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.502 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.8341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8729 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.2399 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.2399 -DE/DX = 0.0 ! ! A7 A(2,3,13) 120.1096 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.502 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.8341 -DE/DX = 0.0 ! ! A10 A(5,4,15) 119.502 -DE/DX = 0.0 ! ! A11 A(5,4,16) 120.1096 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.8341 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.8729 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2399 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.2399 -DE/DX = 0.0 ! ! A16 A(5,6,10) 119.502 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1096 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.8341 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.7054 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 15.6807 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -30.9257 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 168.0496 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.7054 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 30.9257 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -15.6807 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -168.0496 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -30.9257 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 168.0496 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.7054 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 15.6807 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 30.9257 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.7054 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -168.0496 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -15.6807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|C6H10|PCUSER|17-Dec-2010|0||#N Geom=All Check Guess=Read SCRF=Check GenChk RB3LYP/6-31G Freq||boat||0,1|C,1.22 5321558,1.1272571548,0.1787851953|C,0.,1.4320497749,-0.414566098|C,-1. 225321558,1.1272571548,0.1787851953|C,-1.225321558,-1.1272571548,0.178 7851953|C,0.,-1.4320497749,-0.414566098|C,1.225321558,-1.1272571548,0. 1787851953|H,2.1523114515,1.3366139143,-0.3469465428|H,0.,1.6286239835 ,-1.4872383967|H,0.,-1.6286239835,-1.4872383967|H,1.3073935755,-1.1171 109996,1.2621178023|H,2.1523114515,-1.3366139143,-0.3469465428|H,1.307 3935755,1.1171109996,1.2621178023|H,-2.1523114515,1.3366139143,-0.3469 465428|H,-1.3073935755,1.1171109996,1.2621178023|H,-1.3073935755,-1.11 71109996,1.2621178023|H,-2.1523114515,-1.3366139143,-0.3469465428||Ver 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 11:53:22 2010.