Entering Link 1 = C:\G03W\l1.exe PID= 868. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Feb-2009 ****************************************** %chk=C:/Documents and Settings/af706/Desktop/freq comp.chk %mem=500mb %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------- # opt=(calcfc,ts) freq rhf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 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=4,18=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=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 H 10 B10 6 A9 4 D8 0 C 10 B11 6 A10 4 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07429 B2 1.07595 B3 1.38933 B4 1.07586 B5 1.38926 B6 1.07427 B7 1.07596 B8 2.45745 B9 2.02064 B10 1.07429 B11 1.3893 B12 1.07586 B13 1.38935 B14 1.07429 B15 1.07594 A1 113.80347 A2 118.87981 A3 118.18617 A4 120.50846 A5 118.88081 A6 119.01497 A7 127.32822 A8 101.85625 A9 96.41563 A10 101.85601 A11 118.18444 A12 120.50756 A13 118.87589 A14 119.01385 D1 -148.07834 D2 164.50814 D3 -35.81355 D4 35.80117 D5 -177.77881 D6 -67.30081 D7 -68.44682 D8 -66.37936 D9 54.96475 D10 91.21973 D11 -68.44915 D12 -35.81087 D13 177.77465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4575 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4574 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.4575 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.0206 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3921 calculate D2E/DX2 analytically ! ! R16 R(7,10) 2.392 calculate D2E/DX2 analytically ! ! R17 R(8,10) 2.4575 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8035 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8798 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0167 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1862 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5085 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1858 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8808 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.015 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8079 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.809 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0174 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8772 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1844 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5076 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1855 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8759 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0138 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8105 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5081 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8136 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0965 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7748 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.8012 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.7788 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.5205 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.1004 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.1091 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.778 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.5294 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.8017 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -35.8109 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 177.7746 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 164.5205 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 18.106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074290 3 1 0 0.984425 0.000000 -0.434255 4 6 0 -1.032568 0.643259 -0.671009 5 1 0 -0.901709 0.860153 -1.716617 6 6 0 -2.324964 0.623214 -0.161735 7 1 0 -2.463769 0.660213 0.902883 8 1 0 -3.113027 1.098398 -0.719267 9 1 0 -3.814628 -1.320141 0.046442 10 6 0 -2.830163 -1.320150 -0.387769 11 1 0 -2.830004 -1.320055 -1.462059 12 6 0 -1.797641 -1.963402 0.283269 13 1 0 -1.928490 -2.180100 1.328929 14 6 0 -0.505158 -1.943402 -0.226037 15 1 0 -0.366437 -1.980607 -1.290679 16 1 0 0.282880 -2.418521 0.331552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074290 0.000000 3 H 1.075951 1.801333 0.000000 4 C 1.389327 2.127450 2.130281 0.000000 5 H 2.121254 3.056485 2.437585 1.075855 0.000000 6 C 2.412470 2.705848 3.378568 1.389262 2.121192 7 H 2.705778 2.556446 3.756842 2.127384 3.056435 8 H 3.378574 3.756895 4.251685 2.130209 2.437499 9 H 4.036869 4.165409 5.000475 3.479875 4.043162 10 C 3.146901 3.448223 4.036836 2.677041 3.199765 11 H 3.448055 4.023000 4.165189 2.776893 2.921716 12 C 2.677070 2.777080 3.479897 2.879351 3.574171 13 H 3.199681 2.921772 4.043109 3.574043 4.424112 14 C 2.020666 2.392247 2.457443 2.677120 3.199844 15 H 2.392265 3.106470 2.545800 2.777119 2.921960 16 H 2.457477 2.545766 2.632085 3.479946 4.043260 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075958 1.801364 0.000000 9 H 2.457451 2.545607 2.632087 0.000000 10 C 2.020639 2.392043 2.457494 1.075969 0.000000 11 H 2.392112 3.106210 2.545733 1.801405 1.074290 12 C 2.677065 2.776869 3.479933 2.130283 1.389304 13 H 3.199662 2.921543 4.043115 2.437585 2.121222 14 C 3.146958 3.448105 4.036930 3.378652 2.412519 15 H 3.448221 4.022990 4.165398 3.756877 2.705808 16 H 4.036872 4.165226 5.000513 4.251740 3.378591 11 12 13 14 15 11 H 0.000000 12 C 2.127402 0.000000 13 H 3.056472 1.075865 0.000000 14 C 2.705775 1.389354 2.121278 0.000000 15 H 2.556338 2.127429 3.056494 1.074285 0.000000 16 H 3.756823 2.130266 2.437573 1.075941 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976803 1.206522 0.256721 2 1 0 -0.822361 1.278498 1.317412 3 1 0 -1.300356 2.126223 -0.198399 4 6 0 -1.412657 0.000379 -0.277582 5 1 0 -1.804474 0.000478 -1.279552 6 6 0 -0.977518 -1.205948 0.256721 7 1 0 -0.822922 -1.277948 1.317364 8 1 0 -1.301672 -2.125462 -0.198364 9 1 0 1.300347 -2.126269 0.198349 10 6 0 0.976798 -1.206525 -0.256730 11 1 0 0.822223 -1.278372 -1.317411 12 6 0 1.412662 -0.000426 0.277604 13 1 0 1.804296 -0.000562 1.279656 14 6 0 0.977538 1.205994 -0.256740 15 1 0 0.823157 1.277965 -1.317436 16 1 0 1.301645 2.125471 0.198413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903082 4.0330201 2.4712178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7471671380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 4895564. SCF Done: E(RHF) = -231.619322359 A.U. after 11 cycles Convg = 0.3156D-08 -V/T = 2.0017 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= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 47 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10049 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65468 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50790 -0.50746 -0.50302 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14413 0.20670 0.28005 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33094 0.34108 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38822 0.41865 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57359 0.87996 0.88831 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97948 0.98268 1.06953 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12133 1.14697 1.20020 Alpha virt. eigenvalues -- 1.26118 1.28948 1.29575 1.31542 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61264 1.62730 1.67659 Alpha virt. eigenvalues -- 1.77702 1.95825 2.00046 2.28240 2.30787 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372940 0.397060 0.387638 0.438467 -0.042382 -0.112795 2 H 0.397060 0.474431 -0.024099 -0.049712 0.002274 0.000553 3 H 0.387638 -0.024099 0.471764 -0.044466 -0.002378 0.003383 4 C 0.438467 -0.049712 -0.044466 5.303537 0.407678 0.438483 5 H -0.042382 0.002274 -0.002378 0.407678 0.468760 -0.042391 6 C -0.112795 0.000553 0.003383 0.438483 -0.042391 5.373021 7 H 0.000554 0.001853 -0.000042 -0.049716 0.002274 0.397069 8 H 0.003383 -0.000042 -0.000062 -0.044473 -0.002378 0.387647 9 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010537 10 C -0.018439 0.000460 0.000187 -0.055767 0.000216 0.093283 11 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021005 12 C -0.055759 -0.006384 0.001082 -0.052608 0.000010 -0.055761 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000216 14 C 0.093362 -0.020999 -0.010537 -0.055753 0.000217 -0.018435 15 H -0.020996 0.000959 -0.000563 -0.006381 0.000398 0.000461 16 H -0.010537 -0.000563 -0.000290 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003383 0.000187 -0.018439 0.000461 -0.055759 2 H 0.001853 -0.000042 -0.000011 0.000460 -0.000005 -0.006384 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001082 4 C -0.049716 -0.044473 0.001082 -0.055767 -0.006385 -0.052608 5 H 0.002274 -0.002378 -0.000016 0.000216 0.000398 0.000010 6 C 0.397069 0.387647 -0.010537 0.093283 -0.021005 -0.055761 7 H 0.474413 -0.024092 -0.000564 -0.021011 0.000960 -0.006387 8 H -0.024092 0.471753 -0.000290 -0.010533 -0.000564 0.001082 9 H -0.000564 -0.000290 0.471748 0.387643 -0.024090 -0.044465 10 C -0.021011 -0.010533 0.387643 5.373034 0.397062 0.438489 11 H 0.000960 -0.000564 -0.024090 0.397062 0.474422 -0.049718 12 C -0.006387 0.001082 -0.044465 0.438489 -0.049718 5.303534 13 H 0.000399 -0.000016 -0.002377 -0.042393 0.002274 0.407672 14 C 0.000461 0.000187 0.003383 -0.112785 0.000553 0.438460 15 H -0.000005 -0.000011 -0.000042 0.000553 0.001854 -0.049715 16 H -0.000011 0.000000 -0.000062 0.003383 -0.000042 -0.044469 13 14 15 16 1 C 0.000217 0.093362 -0.020996 -0.010537 2 H 0.000398 -0.020999 0.000959 -0.000563 3 H -0.000016 -0.010537 -0.000563 -0.000290 4 C 0.000010 -0.055753 -0.006381 0.001082 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000216 -0.018435 0.000461 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002377 0.003383 -0.000042 -0.000062 10 C -0.042393 -0.112785 0.000553 0.003383 11 H 0.002274 0.000553 0.001854 -0.000042 12 C 0.407672 0.438460 -0.049715 -0.044469 13 H 0.468780 -0.042385 0.002274 -0.002377 14 C -0.042385 5.372943 0.397057 0.387640 15 H 0.002274 0.397057 0.474418 -0.024090 16 H -0.002377 0.387640 -0.024090 0.471750 Mulliken atomic charges: 1 1 C -0.433362 2 H 0.223825 3 H 0.218409 4 C -0.225078 5 H 0.207331 6 C -0.433379 7 H 0.223845 8 H 0.218410 9 H 0.218413 10 C -0.433382 11 H 0.223835 12 C -0.225064 13 H 0.207319 14 C -0.433369 15 H 0.223830 16 H 0.218416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008872 2 H 0.000000 3 H 0.000000 4 C -0.017747 5 H 0.000000 6 C 0.008876 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008866 11 H 0.000000 12 C -0.017745 13 H 0.000000 14 C 0.008878 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084173 2 H -0.009743 3 H 0.018007 4 C -0.212349 5 H 0.027442 6 C 0.084171 7 H -0.009725 8 H 0.018020 9 H 0.018028 10 C 0.084148 11 H -0.009728 12 C -0.212361 13 H 0.027442 14 C 0.084191 15 H -0.009733 16 H 0.018016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092436 2 H 0.000000 3 H 0.000000 4 C -0.184907 5 H 0.000000 6 C 0.092467 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092448 11 H 0.000000 12 C -0.184919 13 H 0.000000 14 C 0.092475 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6396 ZZ= -36.8784 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3247 ZZ= 2.0859 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -0.0005 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0004 XXZ= -0.0008 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7209 YYYY= -308.2367 ZZZZ= -86.4945 XXXY= 0.0198 XXXZ= 13.2416 YYYX= 0.0061 YYYZ= -0.0034 ZZZX= 2.6593 ZZZY= -0.0009 XXYY= -111.4895 XXZZ= -73.4798 YYZZ= -68.8315 XXYZ= -0.0012 YYXZ= 4.0239 ZZXY= 0.0007 N-N= 2.317471671380D+02 E-N=-1.001834225280D+03 KE= 2.312258116366D+02 Exact polarizability: 64.170 0.003 70.948 5.803 -0.002 49.763 Approx polarizability: 63.879 0.002 69.201 7.402 -0.002 45.874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058284 -0.000017243 0.000087171 2 1 -0.000022170 0.000018889 -0.000033664 3 1 0.000014051 -0.000004303 -0.000042708 4 6 0.000017004 -0.000068561 0.000000592 5 1 0.000005816 0.000014693 0.000004033 6 6 0.000013234 -0.000016476 0.000102278 7 1 0.000028143 0.000019612 -0.000015395 8 1 -0.000011997 -0.000007949 -0.000036758 9 1 -0.000000943 0.000009674 0.000032561 10 6 0.000056655 -0.000013873 -0.000099248 11 1 0.000008369 -0.000027872 0.000035143 12 6 0.000035456 0.000075821 -0.000009394 13 1 -0.000002215 -0.000022276 -0.000011771 14 6 -0.000080158 0.000050864 -0.000082173 15 1 -0.000022459 -0.000009510 0.000029572 16 1 0.000019500 -0.000001489 0.000039761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102278 RMS 0.000040278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090118 RMS 0.000030083 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05205 0.01073 0.02132 0.02239 0.02509 Eigenvalues --- 0.02574 0.02888 0.03158 0.03570 0.03586 Eigenvalues --- 0.03762 0.04191 0.05639 0.07267 0.08680 Eigenvalues --- 0.10787 0.12328 0.12627 0.12687 0.13778 Eigenvalues --- 0.13849 0.16151 0.16989 0.17613 0.18680 Eigenvalues --- 0.22125 0.23390 0.28070 0.36203 0.36348 Eigenvalues --- 0.37276 0.38024 0.39163 0.39262 0.39680 Eigenvalues --- 0.41659 0.41845 0.43142 0.46263 0.53680 Eigenvalues --- 0.54268 0.555511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01264 0.01829 0.14143 -0.39593 -0.08198 R6 R7 R8 R9 R10 1 -0.21020 -0.08197 -0.21018 0.00000 -0.14139 R11 R12 R13 R14 R15 1 -0.01263 -0.01830 0.21020 0.39594 0.08191 R16 R17 R18 R19 R20 1 0.08189 0.21024 -0.01829 -0.01263 -0.14142 R21 R22 R23 R24 A1 1 0.00000 0.14145 0.01264 0.01829 -0.02254 A2 A3 A4 A5 A6 1 -0.06409 -0.07136 -0.02075 0.00001 0.02075 A7 A8 A9 A10 A11 1 0.06407 0.07134 0.02253 0.02253 0.07135 A12 A13 A14 A15 A16 1 0.06408 0.02076 -0.00001 -0.02075 -0.06409 A17 A18 D1 D2 D3 1 -0.07136 -0.02254 -0.12871 -0.12458 0.16821 D4 D5 D6 D7 D8 1 0.17234 -0.12458 0.17234 -0.12868 0.16824 D9 D10 D11 D12 D13 1 0.16826 0.17238 -0.12867 -0.12455 -0.12457 D14 D15 D16 1 0.17235 -0.12869 0.16822 RFO step: Lambda0=2.524769976D-11 Lambda=-2.37535445D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021500 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03002 R2 2.03325 0.00004 0.00000 0.00008 0.00008 2.03333 R3 2.62545 -0.00007 0.00000 -0.00011 -0.00011 2.62534 R4 3.81850 -0.00004 0.00000 -0.00044 -0.00044 3.81806 R5 4.52073 0.00002 0.00000 -0.00003 -0.00003 4.52070 R6 4.64396 -0.00003 0.00000 -0.00065 -0.00065 4.64331 R7 4.52069 0.00003 0.00000 0.00001 0.00001 4.52070 R8 4.64389 -0.00002 0.00000 -0.00059 -0.00059 4.64331 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 2.62533 -0.00003 0.00000 0.00001 0.00001 2.62534 R11 2.03007 -0.00004 0.00000 -0.00005 -0.00005 2.03002 R12 2.03327 0.00004 0.00000 0.00007 0.00007 2.03333 R13 4.64391 -0.00002 0.00000 -0.00060 -0.00060 4.64331 R14 3.81845 -0.00003 0.00000 -0.00039 -0.00039 3.81806 R15 4.52044 0.00003 0.00000 0.00026 0.00026 4.52070 R16 4.52031 0.00004 0.00000 0.00039 0.00039 4.52070 R17 4.64399 -0.00003 0.00000 -0.00068 -0.00068 4.64331 R18 2.03329 0.00003 0.00000 0.00004 0.00004 2.03333 R19 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03002 R20 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R21 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R22 2.62550 -0.00009 0.00000 -0.00016 -0.00016 2.62534 R23 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R24 2.03323 0.00005 0.00000 0.00010 0.00010 2.03333 A1 1.98625 0.00004 0.00000 0.00027 0.00027 1.98651 A2 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A3 2.07723 -0.00003 0.00000 -0.00016 -0.00016 2.07707 A4 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A5 2.10327 -0.00001 0.00000 -0.00013 -0.00013 2.10314 A6 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A7 2.07486 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A8 2.07720 -0.00002 0.00000 -0.00013 -0.00013 2.07707 A9 1.98632 0.00003 0.00000 0.00019 0.00019 1.98651 A10 1.98634 0.00003 0.00000 0.00017 0.00017 1.98651 A11 2.07725 -0.00003 0.00000 -0.00017 -0.00017 2.07707 A12 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A13 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A14 2.10325 -0.00001 0.00000 -0.00011 -0.00011 2.10314 A15 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A16 2.07478 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A17 2.07718 -0.00003 0.00000 -0.00011 -0.00011 2.07707 A18 1.98637 0.00003 0.00000 0.00014 0.00014 1.98651 D1 2.87121 0.00000 0.00000 -0.00017 -0.00017 2.87103 D2 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 D3 0.31584 -0.00001 0.00000 -0.00028 -0.00028 0.31556 D4 3.10276 0.00001 0.00000 -0.00007 -0.00007 3.10268 D5 0.62485 -0.00001 0.00000 0.00018 0.00018 0.62503 D6 -3.10283 -0.00001 0.00000 0.00014 0.00014 -3.10268 D7 -2.87142 0.00001 0.00000 0.00039 0.00039 -2.87103 D8 -0.31591 0.00001 0.00000 0.00035 0.00035 -0.31556 D9 -0.31606 0.00001 0.00000 0.00050 0.00050 -0.31556 D10 -3.10281 -0.00001 0.00000 0.00013 0.00013 -3.10268 D11 -2.87158 0.00001 0.00000 0.00054 0.00054 -2.87103 D12 0.62486 -0.00001 0.00000 0.00017 0.00017 0.62503 D13 -0.62502 0.00001 0.00000 -0.00001 -0.00001 -0.62503 D14 3.10275 0.00002 0.00000 -0.00007 -0.00007 3.10268 D15 2.87142 -0.00001 0.00000 -0.00039 -0.00039 2.87103 D16 0.31601 0.00000 0.00000 -0.00044 -0.00044 0.31556 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.187551D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4575 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4574 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(6,9) 2.4575 -DE/DX = 0.0 ! ! R14 R(6,10) 2.0206 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3921 -DE/DX = 0.0 ! ! R16 R(7,10) 2.392 -DE/DX = 0.0 ! ! R17 R(8,10) 2.4575 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0743 -DE/DX = -0.0001 ! ! R20 R(10,12) 1.3893 -DE/DX = -0.0001 ! ! R21 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3894 -DE/DX = -0.0001 ! ! R23 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0759 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.8035 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8798 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0167 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1862 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5085 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1858 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8808 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.015 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8079 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.809 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0174 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8772 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1844 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5076 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1855 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8759 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0138 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8136 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0965 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7748 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8012 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7788 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5205 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.1004 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.1091 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.778 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5294 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8017 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.8109 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.7746 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.5205 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074290 3 1 0 0.984425 0.000000 -0.434255 4 6 0 -1.032568 0.643259 -0.671009 5 1 0 -0.901709 0.860153 -1.716617 6 6 0 -2.324964 0.623214 -0.161735 7 1 0 -2.463769 0.660213 0.902883 8 1 0 -3.113027 1.098398 -0.719267 9 1 0 -3.814628 -1.320141 0.046442 10 6 0 -2.830163 -1.320150 -0.387769 11 1 0 -2.830004 -1.320055 -1.462059 12 6 0 -1.797641 -1.963402 0.283269 13 1 0 -1.928490 -2.180100 1.328929 14 6 0 -0.505158 -1.943402 -0.226037 15 1 0 -0.366437 -1.980607 -1.290679 16 1 0 0.282880 -2.418521 0.331552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074290 0.000000 3 H 1.075951 1.801333 0.000000 4 C 1.389327 2.127450 2.130281 0.000000 5 H 2.121254 3.056485 2.437585 1.075855 0.000000 6 C 2.412470 2.705848 3.378568 1.389262 2.121192 7 H 2.705778 2.556446 3.756842 2.127384 3.056435 8 H 3.378574 3.756895 4.251685 2.130209 2.437499 9 H 4.036869 4.165409 5.000475 3.479875 4.043162 10 C 3.146901 3.448223 4.036836 2.677041 3.199765 11 H 3.448055 4.023000 4.165189 2.776893 2.921716 12 C 2.677070 2.777080 3.479897 2.879351 3.574171 13 H 3.199681 2.921772 4.043109 3.574043 4.424112 14 C 2.020666 2.392247 2.457443 2.677120 3.199844 15 H 2.392265 3.106470 2.545800 2.777119 2.921960 16 H 2.457477 2.545766 2.632085 3.479946 4.043260 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075958 1.801364 0.000000 9 H 2.457451 2.545607 2.632087 0.000000 10 C 2.020639 2.392043 2.457494 1.075969 0.000000 11 H 2.392112 3.106210 2.545733 1.801405 1.074290 12 C 2.677065 2.776869 3.479933 2.130283 1.389304 13 H 3.199662 2.921543 4.043115 2.437585 2.121222 14 C 3.146958 3.448105 4.036930 3.378652 2.412519 15 H 3.448221 4.022990 4.165398 3.756877 2.705808 16 H 4.036872 4.165226 5.000513 4.251740 3.378591 11 12 13 14 15 11 H 0.000000 12 C 2.127402 0.000000 13 H 3.056472 1.075865 0.000000 14 C 2.705775 1.389354 2.121278 0.000000 15 H 2.556338 2.127429 3.056494 1.074285 0.000000 16 H 3.756823 2.130266 2.437573 1.075941 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976803 1.206522 0.256721 2 1 0 -0.822361 1.278498 1.317412 3 1 0 -1.300356 2.126223 -0.198399 4 6 0 -1.412657 0.000379 -0.277582 5 1 0 -1.804474 0.000478 -1.279552 6 6 0 -0.977518 -1.205948 0.256721 7 1 0 -0.822922 -1.277948 1.317364 8 1 0 -1.301672 -2.125462 -0.198364 9 1 0 1.300347 -2.126269 0.198349 10 6 0 0.976798 -1.206525 -0.256730 11 1 0 0.822223 -1.278372 -1.317411 12 6 0 1.412662 -0.000426 0.277604 13 1 0 1.804296 -0.000562 1.279656 14 6 0 0.977538 1.205994 -0.256740 15 1 0 0.823157 1.277965 -1.317436 16 1 0 1.301645 2.125471 0.198413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903082 4.0330201 2.4712178 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10049 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65468 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50790 -0.50746 -0.50302 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14413 0.20670 0.28005 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33094 0.34108 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38822 0.41865 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57359 0.87996 0.88831 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97948 0.98268 1.06953 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12133 1.14697 1.20020 Alpha virt. eigenvalues -- 1.26118 1.28948 1.29575 1.31542 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61264 1.62730 1.67659 Alpha virt. eigenvalues -- 1.77702 1.95825 2.00046 2.28240 2.30787 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372940 0.397060 0.387638 0.438467 -0.042382 -0.112795 2 H 0.397060 0.474431 -0.024099 -0.049712 0.002274 0.000553 3 H 0.387638 -0.024099 0.471764 -0.044466 -0.002378 0.003383 4 C 0.438467 -0.049712 -0.044466 5.303537 0.407678 0.438483 5 H -0.042382 0.002274 -0.002378 0.407678 0.468760 -0.042391 6 C -0.112795 0.000553 0.003383 0.438483 -0.042391 5.373021 7 H 0.000554 0.001853 -0.000042 -0.049716 0.002274 0.397069 8 H 0.003383 -0.000042 -0.000062 -0.044473 -0.002378 0.387647 9 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010537 10 C -0.018439 0.000460 0.000187 -0.055767 0.000216 0.093283 11 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021005 12 C -0.055759 -0.006384 0.001082 -0.052608 0.000010 -0.055761 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000216 14 C 0.093362 -0.020999 -0.010537 -0.055753 0.000217 -0.018435 15 H -0.020996 0.000959 -0.000563 -0.006381 0.000398 0.000461 16 H -0.010537 -0.000563 -0.000290 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003383 0.000187 -0.018439 0.000461 -0.055759 2 H 0.001853 -0.000042 -0.000011 0.000460 -0.000005 -0.006384 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001082 4 C -0.049716 -0.044473 0.001082 -0.055767 -0.006385 -0.052608 5 H 0.002274 -0.002378 -0.000016 0.000216 0.000398 0.000010 6 C 0.397069 0.387647 -0.010537 0.093283 -0.021005 -0.055761 7 H 0.474413 -0.024092 -0.000564 -0.021011 0.000960 -0.006387 8 H -0.024092 0.471753 -0.000290 -0.010533 -0.000564 0.001082 9 H -0.000564 -0.000290 0.471748 0.387643 -0.024090 -0.044465 10 C -0.021011 -0.010533 0.387643 5.373034 0.397062 0.438489 11 H 0.000960 -0.000564 -0.024090 0.397062 0.474422 -0.049718 12 C -0.006387 0.001082 -0.044465 0.438489 -0.049718 5.303534 13 H 0.000399 -0.000016 -0.002377 -0.042393 0.002274 0.407672 14 C 0.000461 0.000187 0.003383 -0.112785 0.000553 0.438460 15 H -0.000005 -0.000011 -0.000042 0.000553 0.001854 -0.049715 16 H -0.000011 0.000000 -0.000062 0.003383 -0.000042 -0.044469 13 14 15 16 1 C 0.000217 0.093362 -0.020996 -0.010537 2 H 0.000398 -0.020999 0.000959 -0.000563 3 H -0.000016 -0.010537 -0.000563 -0.000290 4 C 0.000010 -0.055753 -0.006381 0.001082 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000216 -0.018435 0.000461 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002377 0.003383 -0.000042 -0.000062 10 C -0.042393 -0.112785 0.000553 0.003383 11 H 0.002274 0.000553 0.001854 -0.000042 12 C 0.407672 0.438460 -0.049715 -0.044469 13 H 0.468780 -0.042385 0.002274 -0.002377 14 C -0.042385 5.372943 0.397057 0.387640 15 H 0.002274 0.397057 0.474418 -0.024090 16 H -0.002377 0.387640 -0.024090 0.471750 Mulliken atomic charges: 1 1 C -0.433362 2 H 0.223825 3 H 0.218409 4 C -0.225078 5 H 0.207331 6 C -0.433379 7 H 0.223845 8 H 0.218410 9 H 0.218413 10 C -0.433382 11 H 0.223835 12 C -0.225064 13 H 0.207319 14 C -0.433369 15 H 0.223830 16 H 0.218416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008872 2 H 0.000000 3 H 0.000000 4 C -0.017747 5 H 0.000000 6 C 0.008876 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008866 11 H 0.000000 12 C -0.017745 13 H 0.000000 14 C 0.008878 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084173 2 H -0.009743 3 H 0.018007 4 C -0.212349 5 H 0.027442 6 C 0.084171 7 H -0.009725 8 H 0.018020 9 H 0.018028 10 C 0.084148 11 H -0.009728 12 C -0.212361 13 H 0.027442 14 C 0.084191 15 H -0.009733 16 H 0.018016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092436 2 H 0.000000 3 H 0.000000 4 C -0.184907 5 H 0.000000 6 C 0.092467 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092448 11 H 0.000000 12 C -0.184919 13 H 0.000000 14 C 0.092475 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6396 ZZ= -36.8784 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3247 ZZ= 2.0859 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -0.0005 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0004 XXZ= -0.0008 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7209 YYYY= -308.2367 ZZZZ= -86.4945 XXXY= 0.0198 XXXZ= 13.2416 YYYX= 0.0061 YYYZ= -0.0034 ZZZX= 2.6593 ZZZY= -0.0009 XXYY= -111.4895 XXZZ= -73.4798 YYZZ= -68.8315 XXYZ= -0.0012 YYXZ= 4.0239 ZZXY= 0.0007 N-N= 2.317471671380D+02 E-N=-1.001834225280D+03 KE= 2.312258116366D+02 Exact polarizability: 64.170 0.003 70.948 5.803 -0.002 49.763 Approx polarizability: 63.879 0.002 69.201 7.402 -0.002 45.874 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 H,10,B10,6,A9,4,D8,0 C,10,B11,6,A10,4,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.0742896 B2=1.07595102 B3=1.38932738 B4=1.07585526 B5=1.3892624 B6=1.07426633 B7=1.07595752 B8=2.45745092 B9=2.02063934 B10=1.07428975 B11=1.38930433 B12=1.07586478 B13=1.38935427 B14=1.07428547 B15=1.07594073 A1=113.80346914 A2=118.8798074 A3=118.18616594 A4=120.50846386 A5=118.88081041 A6=119.0149734 A7=127.32822402 A8=101.85624624 A9=96.4156251 A10=101.85601091 A11=118.18443964 A12=120.50755634 A13=118.87588948 A14=119.01384842 D1=-148.078336 D2=164.50814287 D3=-35.81355105 D4=35.80116698 D5=-177.77881359 D6=-67.30080935 D7=-68.44682431 D8=-66.37936137 D9=54.96474911 D10=91.21972978 D11=-68.44914715 D12=-35.81086633 D13=177.77464954 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# opt=(calcfc,t s) freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C,0.,0., 0.|H,0.,0.,1.0742896|H,0.9844254965,0.,-0.4342545789|C,-1.0325677516,0 .643258634,-0.6710087458|H,-0.9017088042,0.8601525353,-1.7166174259|C, -2.3249641842,0.6232140136,-0.161735057|H,-2.4637689029,0.660212981,0. 9028834072|H,-3.1130272756,1.0983979294,-0.7192665764|H,-3.8146277461, -1.3201413003,0.0464418406|C,-2.8301633438,-1.3201504921,-0.3877694562 |H,-2.8300041552,-1.3200546253,-1.4620591901|C,-1.7976412828,-1.963401 6215,0.283269067|H,-1.9284898924,-2.1800996123,1.328929455|C,-0.505158 3396,-1.9434020538,-0.2260374677|H,-0.366437182,-1.980606704,-1.290678 9686|H,0.2828798989,-2.4185212446,0.3315519364||Version=IA32W-G03RevE. 01|State=1-A|HF=-231.6193224|RMSD=3.156e-009|RMSF=4.028e-005|Thermal=0 .|Dipole=-0.0000535,-0.0000003,0.0000065|Polar=70.5375789,-1.7204499,6 2.5409131,-0.7247279,-7.6730137,51.8033138|HyperPolar=-0.0089408,0.002 1457,0.0016622,0.000981,0.001585,0.0026313,-0.0051007,0.0036847,0.0004 409,0.0022435|PG=C01 [X(C6H10)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 18:11:00 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:/Documents and Settings/af706/Desktop/freq comp.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0. H,0,0.,0.,1.0742896 H,0,0.9844254965,0.,-0.4342545789 C,0,-1.0325677516,0.643258634,-0.6710087458 H,0,-0.9017088042,0.8601525353,-1.7166174259 C,0,-2.3249641842,0.6232140136,-0.161735057 H,0,-2.4637689029,0.660212981,0.9028834072 H,0,-3.1130272756,1.0983979294,-0.7192665764 H,0,-3.8146277461,-1.3201413003,0.0464418406 C,0,-2.8301633438,-1.3201504921,-0.3877694562 H,0,-2.8300041552,-1.3200546253,-1.4620591901 C,0,-1.7976412828,-1.9634016215,0.283269067 H,0,-1.9284898924,-2.1800996123,1.328929455 C,0,-0.5051583396,-1.9434020538,-0.2260374677 H,0,-0.366437182,-1.980606704,-1.2906789686 H,0,0.2828798989,-2.4185212446,0.3315519364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4575 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4574 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.4575 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.0206 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3921 calculate D2E/DX2 analytically ! ! R16 R(7,10) 2.392 calculate D2E/DX2 analytically ! ! R17 R(8,10) 2.4575 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8035 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8798 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0167 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1862 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5085 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1858 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8808 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.015 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8079 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.809 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0174 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8772 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1844 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5076 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1855 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8759 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0138 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8105 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5081 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8136 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0965 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7748 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.8012 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.7788 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.5205 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.1004 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.1091 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.778 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.5294 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.8017 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -35.8109 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 177.7746 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 164.5205 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 18.106 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074290 3 1 0 0.984425 0.000000 -0.434255 4 6 0 -1.032568 0.643259 -0.671009 5 1 0 -0.901709 0.860153 -1.716617 6 6 0 -2.324964 0.623214 -0.161735 7 1 0 -2.463769 0.660213 0.902883 8 1 0 -3.113027 1.098398 -0.719267 9 1 0 -3.814628 -1.320141 0.046442 10 6 0 -2.830163 -1.320150 -0.387769 11 1 0 -2.830004 -1.320055 -1.462059 12 6 0 -1.797641 -1.963402 0.283269 13 1 0 -1.928490 -2.180100 1.328929 14 6 0 -0.505158 -1.943402 -0.226037 15 1 0 -0.366437 -1.980607 -1.290679 16 1 0 0.282880 -2.418521 0.331552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074290 0.000000 3 H 1.075951 1.801333 0.000000 4 C 1.389327 2.127450 2.130281 0.000000 5 H 2.121254 3.056485 2.437585 1.075855 0.000000 6 C 2.412470 2.705848 3.378568 1.389262 2.121192 7 H 2.705778 2.556446 3.756842 2.127384 3.056435 8 H 3.378574 3.756895 4.251685 2.130209 2.437499 9 H 4.036869 4.165409 5.000475 3.479875 4.043162 10 C 3.146901 3.448223 4.036836 2.677041 3.199765 11 H 3.448055 4.023000 4.165189 2.776893 2.921716 12 C 2.677070 2.777080 3.479897 2.879351 3.574171 13 H 3.199681 2.921772 4.043109 3.574043 4.424112 14 C 2.020666 2.392247 2.457443 2.677120 3.199844 15 H 2.392265 3.106470 2.545800 2.777119 2.921960 16 H 2.457477 2.545766 2.632085 3.479946 4.043260 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075958 1.801364 0.000000 9 H 2.457451 2.545607 2.632087 0.000000 10 C 2.020639 2.392043 2.457494 1.075969 0.000000 11 H 2.392112 3.106210 2.545733 1.801405 1.074290 12 C 2.677065 2.776869 3.479933 2.130283 1.389304 13 H 3.199662 2.921543 4.043115 2.437585 2.121222 14 C 3.146958 3.448105 4.036930 3.378652 2.412519 15 H 3.448221 4.022990 4.165398 3.756877 2.705808 16 H 4.036872 4.165226 5.000513 4.251740 3.378591 11 12 13 14 15 11 H 0.000000 12 C 2.127402 0.000000 13 H 3.056472 1.075865 0.000000 14 C 2.705775 1.389354 2.121278 0.000000 15 H 2.556338 2.127429 3.056494 1.074285 0.000000 16 H 3.756823 2.130266 2.437573 1.075941 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976803 1.206522 0.256721 2 1 0 -0.822361 1.278498 1.317412 3 1 0 -1.300356 2.126223 -0.198399 4 6 0 -1.412657 0.000379 -0.277582 5 1 0 -1.804474 0.000478 -1.279552 6 6 0 -0.977518 -1.205948 0.256721 7 1 0 -0.822922 -1.277948 1.317364 8 1 0 -1.301672 -2.125462 -0.198364 9 1 0 1.300347 -2.126269 0.198349 10 6 0 0.976798 -1.206525 -0.256730 11 1 0 0.822223 -1.278372 -1.317411 12 6 0 1.412662 -0.000426 0.277604 13 1 0 1.804296 -0.000562 1.279656 14 6 0 0.977538 1.205994 -0.256740 15 1 0 0.823157 1.277965 -1.317436 16 1 0 1.301645 2.125471 0.198413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903082 4.0330201 2.4712178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7471671380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:/Documents and Settings/af706/Desktop/freq comp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619322359 A.U. after 1 cycles Convg = 0.5536D-09 -V/T = 2.0017 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.80D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10049 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65468 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50790 -0.50746 -0.50302 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14413 0.20670 0.28005 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33094 0.34108 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38822 0.41865 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57359 0.87996 0.88831 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97948 0.98268 1.06953 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12133 1.14697 1.20020 Alpha virt. eigenvalues -- 1.26118 1.28948 1.29575 1.31542 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61264 1.62730 1.67659 Alpha virt. eigenvalues -- 1.77702 1.95825 2.00046 2.28240 2.30787 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372940 0.397060 0.387638 0.438467 -0.042382 -0.112795 2 H 0.397060 0.474431 -0.024099 -0.049712 0.002274 0.000553 3 H 0.387638 -0.024099 0.471764 -0.044466 -0.002378 0.003383 4 C 0.438467 -0.049712 -0.044466 5.303537 0.407678 0.438483 5 H -0.042382 0.002274 -0.002378 0.407678 0.468760 -0.042391 6 C -0.112795 0.000553 0.003383 0.438483 -0.042391 5.373021 7 H 0.000554 0.001853 -0.000042 -0.049716 0.002274 0.397069 8 H 0.003383 -0.000042 -0.000062 -0.044473 -0.002378 0.387647 9 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010537 10 C -0.018439 0.000460 0.000187 -0.055767 0.000216 0.093283 11 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021005 12 C -0.055759 -0.006384 0.001082 -0.052608 0.000010 -0.055761 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000216 14 C 0.093362 -0.020999 -0.010537 -0.055753 0.000217 -0.018435 15 H -0.020996 0.000959 -0.000563 -0.006381 0.000398 0.000461 16 H -0.010537 -0.000563 -0.000290 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003383 0.000187 -0.018439 0.000461 -0.055759 2 H 0.001853 -0.000042 -0.000011 0.000460 -0.000005 -0.006384 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001082 4 C -0.049716 -0.044473 0.001082 -0.055767 -0.006385 -0.052608 5 H 0.002274 -0.002378 -0.000016 0.000216 0.000398 0.000010 6 C 0.397069 0.387647 -0.010537 0.093283 -0.021005 -0.055761 7 H 0.474413 -0.024092 -0.000564 -0.021011 0.000960 -0.006387 8 H -0.024092 0.471753 -0.000290 -0.010533 -0.000564 0.001082 9 H -0.000564 -0.000290 0.471748 0.387643 -0.024090 -0.044465 10 C -0.021011 -0.010533 0.387643 5.373034 0.397062 0.438489 11 H 0.000960 -0.000564 -0.024090 0.397062 0.474422 -0.049718 12 C -0.006387 0.001082 -0.044465 0.438489 -0.049718 5.303534 13 H 0.000399 -0.000016 -0.002377 -0.042393 0.002274 0.407672 14 C 0.000461 0.000187 0.003383 -0.112785 0.000553 0.438460 15 H -0.000005 -0.000011 -0.000042 0.000553 0.001854 -0.049715 16 H -0.000011 0.000000 -0.000062 0.003383 -0.000042 -0.044469 13 14 15 16 1 C 0.000217 0.093362 -0.020996 -0.010537 2 H 0.000398 -0.020999 0.000959 -0.000563 3 H -0.000016 -0.010537 -0.000563 -0.000290 4 C 0.000010 -0.055753 -0.006381 0.001082 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000216 -0.018435 0.000461 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002377 0.003383 -0.000042 -0.000062 10 C -0.042393 -0.112785 0.000553 0.003383 11 H 0.002274 0.000553 0.001854 -0.000042 12 C 0.407672 0.438460 -0.049715 -0.044469 13 H 0.468780 -0.042385 0.002274 -0.002377 14 C -0.042385 5.372943 0.397057 0.387640 15 H 0.002274 0.397057 0.474418 -0.024090 16 H -0.002377 0.387640 -0.024090 0.471750 Mulliken atomic charges: 1 1 C -0.433362 2 H 0.223825 3 H 0.218409 4 C -0.225078 5 H 0.207331 6 C -0.433379 7 H 0.223845 8 H 0.218410 9 H 0.218413 10 C -0.433382 11 H 0.223835 12 C -0.225064 13 H 0.207319 14 C -0.433369 15 H 0.223830 16 H 0.218416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008872 2 H 0.000000 3 H 0.000000 4 C -0.017747 5 H 0.000000 6 C 0.008876 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008866 11 H 0.000000 12 C -0.017745 13 H 0.000000 14 C 0.008878 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084173 2 H -0.009743 3 H 0.018007 4 C -0.212349 5 H 0.027442 6 C 0.084171 7 H -0.009725 8 H 0.018020 9 H 0.018028 10 C 0.084148 11 H -0.009728 12 C -0.212361 13 H 0.027442 14 C 0.084191 15 H -0.009733 16 H 0.018016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092436 2 H 0.000000 3 H 0.000000 4 C -0.184907 5 H 0.000000 6 C 0.092467 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092448 11 H 0.000000 12 C -0.184919 13 H 0.000000 14 C 0.092475 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6396 ZZ= -36.8784 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3247 ZZ= 2.0859 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -0.0005 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0004 XXZ= -0.0008 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7209 YYYY= -308.2367 ZZZZ= -86.4945 XXXY= 0.0198 XXXZ= 13.2416 YYYX= 0.0061 YYYZ= -0.0034 ZZZX= 2.6593 ZZZY= -0.0009 XXYY= -111.4895 XXZZ= -73.4798 YYZZ= -68.8315 XXYZ= -0.0012 YYXZ= 4.0239 ZZXY= 0.0007 N-N= 2.317471671380D+02 E-N=-1.001834225313D+03 KE= 2.312258116527D+02 Exact polarizability: 64.170 0.003 70.948 5.803 -0.002 49.763 Approx polarizability: 63.879 0.002 69.201 7.402 -0.002 45.874 Full mass-weighted force constant matrix: Low frequencies --- -818.0317 -0.0007 -0.0007 -0.0006 4.8951 5.1871 Low frequencies --- 6.6644 209.6222 395.8013 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0421329 2.5544401 0.4533171 Diagonal vibrational hyperpolarizability: -0.0063675 0.0175691 -0.0028611 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0317 209.6222 395.8013 Red. masses -- 9.8845 2.2189 6.7611 Frc consts -- 3.8971 0.0574 0.6241 IR Inten -- 5.8644 1.5705 0.0000 Raman Activ -- 0.0000 0.0000 16.9097 Depolar (P) -- 0.1289 0.7184 0.3831 Depolar (U) -- 0.2284 0.8361 0.5540 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1376 422.0469 497.0305 Red. masses -- 4.3765 1.9981 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3462 0.0000 Raman Activ -- 17.2247 0.0000 3.8783 Depolar (P) -- 0.7500 0.7291 0.5430 Depolar (U) -- 0.8571 0.8433 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0530 574.7967 876.0536 Red. masses -- 1.5775 2.6379 1.6024 Frc consts -- 0.2592 0.5135 0.7246 IR Inten -- 1.2908 0.0000 171.4462 Raman Activ -- 0.0000 36.2075 0.0110 Depolar (P) -- 0.7290 0.7495 0.7238 Depolar (U) -- 0.8432 0.8568 0.8398 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 9 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 10 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 11 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.35 0.03 0.11 10 11 12 A A A Frequencies -- 876.5490 905.0296 909.5853 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6298 0.5702 0.5580 IR Inten -- 0.1936 30.2347 0.0000 Raman Activ -- 9.7523 0.0000 0.7426 Depolar (P) -- 0.7222 0.7082 0.7500 Depolar (U) -- 0.8387 0.8292 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 3 1 -0.30 0.02 0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 4 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.30 -0.02 0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 9 1 0.32 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 10 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 11 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 0.32 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0913 1087.0227 1097.1133 Red. masses -- 1.2974 1.9475 1.2742 Frc consts -- 0.7939 1.3558 0.9036 IR Inten -- 3.4687 0.0000 38.4261 Raman Activ -- 0.0000 36.4076 0.0000 Depolar (P) -- 0.1852 0.1279 0.3102 Depolar (U) -- 0.3126 0.2268 0.4735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 10 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3591 1135.2419 1137.2642 Red. masses -- 1.0524 1.7019 1.0262 Frc consts -- 0.7604 1.2923 0.7820 IR Inten -- 0.0000 4.3402 2.7691 Raman Activ -- 3.5651 0.0000 0.0000 Depolar (P) -- 0.7500 0.5263 0.2752 Depolar (U) -- 0.8571 0.6896 0.4317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 9 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.8131 1222.0252 1247.3244 Red. masses -- 1.2576 1.1707 1.2330 Frc consts -- 1.0053 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9753 12.5798 7.7069 Depolar (P) -- 0.6642 0.0867 0.7500 Depolar (U) -- 0.7982 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 -0.40 0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 9 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 10 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 11 1 0.16 0.00 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 15 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 16 1 0.40 -0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1451 1367.7835 1391.4647 Red. masses -- 1.3420 1.4599 1.8722 Frc consts -- 1.2696 1.6092 2.1357 IR Inten -- 6.2134 2.9433 0.0000 Raman Activ -- 0.0000 0.0001 23.8758 Depolar (P) -- 0.6891 0.4005 0.2109 Depolar (U) -- 0.8159 0.5719 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8348 1414.2999 1575.1758 Red. masses -- 1.3661 1.9622 1.4008 Frc consts -- 1.6043 2.3125 2.0478 IR Inten -- 0.0003 1.1659 4.9062 Raman Activ -- 26.1187 0.0070 0.0000 Depolar (P) -- 0.7500 0.7490 0.6109 Depolar (U) -- 0.8571 0.8565 0.7585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 2 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.04 0.00 -0.14 0.03 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 10 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 11 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 15 1 -0.08 0.20 -0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 16 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9463 1677.7199 1679.4906 Red. masses -- 1.2445 1.4313 1.2229 Frc consts -- 1.8911 2.3737 2.0324 IR Inten -- 0.0000 0.1998 11.5225 Raman Activ -- 18.3184 0.0008 0.0050 Depolar (P) -- 0.7500 0.7500 0.7473 Depolar (U) -- 0.8571 0.8571 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 9 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.33 10 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.08 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7274 1731.9143 3299.3157 Red. masses -- 1.2184 2.5131 1.0604 Frc consts -- 2.0278 4.4413 6.8008 IR Inten -- 0.0031 0.0000 19.0874 Raman Activ -- 18.7401 3.3430 0.3149 Depolar (P) -- 0.7471 0.7500 0.7373 Depolar (U) -- 0.8552 0.8571 0.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 3 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.10 0.29 -0.15 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 6 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.01 0.03 -0.01 7 1 0.08 0.33 0.05 0.04 0.32 0.06 0.05 -0.01 0.28 8 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.12 -0.34 -0.18 9 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 -0.12 0.35 -0.18 10 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.29 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 14 6 -0.01 0.05 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.23 16 1 0.06 -0.15 0.32 0.03 -0.02 0.22 -0.10 -0.29 -0.15 34 35 36 A A A Frequencies -- 3299.7602 3304.0834 3306.0882 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7927 6.8399 6.8074 IR Inten -- 0.1249 0.0096 41.9215 Raman Activ -- 47.9202 147.9833 0.0303 Depolar (P) -- 0.7497 0.2698 0.2769 Depolar (U) -- 0.8569 0.4250 0.4337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 1 0.06 0.01 0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 3 1 -0.12 0.35 -0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.05 0.01 -0.30 -0.04 0.01 -0.24 0.06 -0.02 0.33 8 1 0.10 0.29 0.15 0.11 0.30 0.16 -0.11 -0.31 -0.16 9 1 0.10 -0.30 0.16 -0.10 0.29 -0.15 0.11 -0.30 0.16 10 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 11 1 -0.05 -0.01 -0.30 0.04 0.01 0.23 -0.05 -0.01 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 0.01 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.06 -0.01 0.34 0.04 -0.01 0.23 0.06 -0.02 0.34 16 1 -0.12 -0.34 -0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.7390 3319.3179 3372.4116 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0501 7.0341 7.4690 IR Inten -- 26.5147 0.0082 6.4329 Raman Activ -- 0.1010 320.2746 0.0019 Depolar (P) -- 0.1334 0.1415 0.7264 Depolar (U) -- 0.2353 0.2480 0.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.59 -0.20 0.00 -0.51 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0312 3378.3851 3382.8907 Red. masses -- 1.1146 1.1137 1.1122 Frc consts -- 7.4934 7.4889 7.4993 IR Inten -- 0.0010 0.0002 43.2178 Raman Activ -- 124.4309 94.8843 0.0025 Depolar (P) -- 0.6413 0.7443 0.7078 Depolar (U) -- 0.7815 0.8534 0.8289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 2 1 0.07 0.03 0.41 -0.04 -0.02 -0.30 -0.06 -0.03 -0.36 3 1 0.11 -0.33 0.16 -0.08 0.22 -0.11 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.01 0.00 0.03 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.03 -0.02 -0.02 -0.05 0.01 0.02 0.04 7 1 0.05 -0.02 0.27 0.07 -0.03 0.43 -0.06 0.03 -0.36 8 1 0.07 0.22 0.11 0.11 0.33 0.16 -0.09 -0.27 -0.13 9 1 -0.11 0.33 -0.16 0.07 -0.22 0.10 -0.09 0.27 -0.13 10 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 11 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 14 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.05 0.02 -0.27 -0.07 0.03 -0.43 -0.06 0.03 -0.36 16 1 -0.08 -0.23 -0.11 -0.11 -0.33 -0.16 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.16340 447.49125 730.30440 X 0.99990 0.00018 0.01382 Y -0.00018 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19355 0.11860 Rotational constants (GHZ): 4.59031 4.03302 2.47122 1 imaginary frequencies ignored. Zero-point vibrational energy 400698.1 (Joules/Mol) 95.76914 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 569.47 603.04 607.23 715.12 (Kelvin) 759.75 827.00 1260.44 1261.16 1302.13 1308.69 1466.24 1563.98 1578.50 1593.24 1633.36 1636.27 1675.90 1758.22 1794.62 1823.14 1967.93 2002.00 2031.31 2034.86 2266.32 2310.60 2413.86 2416.41 2418.19 2491.84 4746.97 4747.61 4753.83 4756.72 4772.04 4775.75 4852.14 4860.23 4860.74 4867.22 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817925D-57 -57.087287 -131.448335 Total V=0 0.129389D+14 13.111897 30.191260 Vib (Bot) 0.218092D-69 -69.661361 -160.401212 Vib (Bot) 1 0.947640D+00 -0.023357 -0.053781 Vib (Bot) 2 0.451697D+00 -0.345152 -0.794743 Vib (Bot) 3 0.419206D+00 -0.377572 -0.869392 Vib (Bot) 4 0.415391D+00 -0.381543 -0.878536 Vib (Bot) 5 0.331541D+00 -0.479463 -1.104005 Vib (Bot) 6 0.303414D+00 -0.517964 -1.192656 Vib (Bot) 7 0.266486D+00 -0.574325 -1.322432 Vib (V=0) 0.345003D+01 0.537823 1.238383 Vib (V=0) 1 0.157146D+01 0.196303 0.452004 Vib (V=0) 2 0.117382D+01 0.069601 0.160262 Vib (V=0) 3 0.115248D+01 0.061634 0.141919 Vib (V=0) 4 0.115004D+01 0.060712 0.139795 Vib (V=0) 5 0.109993D+01 0.041366 0.095249 Vib (V=0) 6 0.108486D+01 0.035373 0.081450 Vib (V=0) 7 0.106658D+01 0.027994 0.064459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128315D+06 5.108277 11.762243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058284 -0.000017242 0.000087171 2 1 -0.000022169 0.000018888 -0.000033664 3 1 0.000014050 -0.000004303 -0.000042707 4 6 0.000017004 -0.000068564 0.000000591 5 1 0.000005815 0.000014693 0.000004035 6 6 0.000013238 -0.000016474 0.000102275 7 1 0.000028142 0.000019611 -0.000015394 8 1 -0.000011999 -0.000007948 -0.000036758 9 1 -0.000000946 0.000009674 0.000032563 10 6 0.000056658 -0.000013872 -0.000099247 11 1 0.000008369 -0.000027872 0.000035142 12 6 0.000035456 0.000075819 -0.000009397 13 1 -0.000002216 -0.000022277 -0.000011769 14 6 -0.000080155 0.000050868 -0.000082175 15 1 -0.000022460 -0.000009510 0.000029573 16 1 0.000019499 -0.000001490 0.000039761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102275 RMS 0.000040278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090118 RMS 0.000030083 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 --- -0.05205 0.01073 0.02132 0.02239 0.02509 Eigenvalues --- 0.02574 0.02888 0.03158 0.03570 0.03586 Eigenvalues --- 0.03762 0.04191 0.05639 0.07267 0.08680 Eigenvalues --- 0.10787 0.12328 0.12627 0.12687 0.13778 Eigenvalues --- 0.13849 0.16151 0.16989 0.17613 0.18680 Eigenvalues --- 0.22125 0.23390 0.28070 0.36203 0.36347 Eigenvalues --- 0.37276 0.38024 0.39163 0.39262 0.39680 Eigenvalues --- 0.41659 0.41845 0.43142 0.46263 0.53680 Eigenvalues --- 0.54268 0.555511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01264 0.01829 0.14143 -0.39593 -0.08198 R6 R7 R8 R9 R10 1 -0.21020 -0.08197 -0.21018 0.00000 -0.14139 R11 R12 R13 R14 R15 1 -0.01263 -0.01830 0.21020 0.39594 0.08191 R16 R17 R18 R19 R20 1 0.08189 0.21024 -0.01829 -0.01263 -0.14142 R21 R22 R23 R24 A1 1 0.00000 0.14145 0.01264 0.01829 -0.02254 A2 A3 A4 A5 A6 1 -0.06409 -0.07136 -0.02075 0.00001 0.02075 A7 A8 A9 A10 A11 1 0.06407 0.07134 0.02253 0.02253 0.07135 A12 A13 A14 A15 A16 1 0.06408 0.02076 -0.00001 -0.02075 -0.06409 A17 A18 D1 D2 D3 1 -0.07136 -0.02254 -0.12871 -0.12458 0.16821 D4 D5 D6 D7 D8 1 0.17234 -0.12458 0.17234 -0.12868 0.16824 D9 D10 D11 D12 D13 1 0.16826 0.17238 -0.12867 -0.12455 -0.12457 D14 D15 D16 1 0.17235 -0.12869 0.16822 Angle between quadratic step and forces= 58.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021500 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03002 R2 2.03325 0.00004 0.00000 0.00008 0.00008 2.03333 R3 2.62545 -0.00007 0.00000 -0.00011 -0.00011 2.62534 R4 3.81850 -0.00004 0.00000 -0.00044 -0.00044 3.81806 R5 4.52073 0.00002 0.00000 -0.00003 -0.00003 4.52070 R6 4.64396 -0.00003 0.00000 -0.00065 -0.00065 4.64331 R7 4.52069 0.00003 0.00000 0.00001 0.00001 4.52070 R8 4.64389 -0.00002 0.00000 -0.00059 -0.00059 4.64331 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 2.62533 -0.00003 0.00000 0.00001 0.00001 2.62534 R11 2.03007 -0.00004 0.00000 -0.00005 -0.00005 2.03002 R12 2.03327 0.00004 0.00000 0.00007 0.00007 2.03333 R13 4.64391 -0.00002 0.00000 -0.00060 -0.00060 4.64331 R14 3.81845 -0.00003 0.00000 -0.00039 -0.00039 3.81806 R15 4.52044 0.00003 0.00000 0.00026 0.00026 4.52070 R16 4.52031 0.00004 0.00000 0.00039 0.00039 4.52070 R17 4.64399 -0.00003 0.00000 -0.00068 -0.00068 4.64331 R18 2.03329 0.00003 0.00000 0.00004 0.00004 2.03333 R19 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03002 R20 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R21 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R22 2.62550 -0.00009 0.00000 -0.00016 -0.00016 2.62534 R23 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R24 2.03323 0.00005 0.00000 0.00010 0.00010 2.03333 A1 1.98625 0.00004 0.00000 0.00027 0.00027 1.98651 A2 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A3 2.07723 -0.00003 0.00000 -0.00016 -0.00016 2.07707 A4 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A5 2.10327 -0.00001 0.00000 -0.00013 -0.00013 2.10314 A6 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A7 2.07486 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A8 2.07720 -0.00002 0.00000 -0.00013 -0.00013 2.07707 A9 1.98632 0.00003 0.00000 0.00019 0.00019 1.98651 A10 1.98634 0.00003 0.00000 0.00017 0.00017 1.98651 A11 2.07725 -0.00003 0.00000 -0.00017 -0.00017 2.07707 A12 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A13 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A14 2.10325 -0.00001 0.00000 -0.00011 -0.00011 2.10314 A15 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A16 2.07478 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A17 2.07718 -0.00003 0.00000 -0.00011 -0.00011 2.07707 A18 1.98637 0.00003 0.00000 0.00014 0.00014 1.98651 D1 2.87121 0.00000 0.00000 -0.00017 -0.00017 2.87103 D2 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 D3 0.31584 -0.00001 0.00000 -0.00028 -0.00028 0.31556 D4 3.10276 0.00001 0.00000 -0.00007 -0.00007 3.10268 D5 0.62485 -0.00001 0.00000 0.00018 0.00018 0.62503 D6 -3.10283 -0.00001 0.00000 0.00014 0.00014 -3.10268 D7 -2.87142 0.00001 0.00000 0.00039 0.00039 -2.87103 D8 -0.31591 0.00001 0.00000 0.00035 0.00035 -0.31556 D9 -0.31606 0.00001 0.00000 0.00050 0.00050 -0.31556 D10 -3.10281 -0.00001 0.00000 0.00013 0.00013 -3.10268 D11 -2.87158 0.00001 0.00000 0.00054 0.00054 -2.87103 D12 0.62486 -0.00001 0.00000 0.00017 0.00017 0.62503 D13 -0.62502 0.00001 0.00000 -0.00001 -0.00001 -0.62503 D14 3.10275 0.00002 0.00000 -0.00007 -0.00007 3.10268 D15 2.87142 -0.00001 0.00000 -0.00039 -0.00039 2.87103 D16 0.31601 0.00000 0.00000 -0.00044 -0.00044 0.31556 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.187545D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4575 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4574 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(6,9) 2.4575 -DE/DX = 0.0 ! ! R14 R(6,10) 2.0206 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3921 -DE/DX = 0.0 ! ! R16 R(7,10) 2.392 -DE/DX = 0.0 ! ! R17 R(8,10) 2.4575 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0743 -DE/DX = -0.0001 ! ! R20 R(10,12) 1.3893 -DE/DX = -0.0001 ! ! R21 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3894 -DE/DX = -0.0001 ! ! R23 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0759 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.8035 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8798 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0167 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1862 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5085 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1858 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8808 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.015 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8079 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.809 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0174 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8772 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1844 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5076 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1855 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8759 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0138 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8136 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0965 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7748 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8012 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7788 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5205 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.1004 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.1091 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.778 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5294 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8017 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.8109 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.7746 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.5205 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,0.,0.,0.|H,0.,0.,1.0742896|H,0.9844254965,0.,-0.4342545789|C,-1.0 325677516,0.643258634,-0.6710087458|H,-0.9017088042,0.8601525353,-1.71 66174259|C,-2.3249641842,0.6232140136,-0.161735057|H,-2.4637689029,0.6 60212981,0.9028834072|H,-3.1130272756,1.0983979294,-0.7192665764|H,-3. 8146277461,-1.3201413003,0.0464418406|C,-2.8301633438,-1.3201504921,-0 .3877694562|H,-2.8300041552,-1.3200546253,-1.4620591901|C,-1.797641282 8,-1.9634016215,0.283269067|H,-1.9284898924,-2.1800996123,1.328929455| C,-0.5051583396,-1.9434020538,-0.2260374677|H,-0.366437182,-1.98060670 4,-1.2906789686|H,0.2828798989,-2.4185212446,0.3315519364||Version=IA3 2W-G03RevE.01|State=1-A|HF=-231.6193224|RMSD=5.536e-010|RMSF=4.028e-00 5|ZeroPoint=0.1526178|Thermal=0.1579776|Dipole=0.0000139,0.0000522,-0. 0000013|DipoleDeriv=0.0829249,0.1133205,-0.1189483,0.1580425,0.0792522 ,-0.0233367,0.1003723,0.0685285,0.0903416,0.0170505,-0.0145291,0.03285 98,-0.0088119,0.0454547,0.0012563,-0.0387975,-0.0348602,-0.0917356,-0. 1052276,-0.0086155,0.0281885,-0.0660715,0.125828,-0.0240152,0.0460352, 0.0030789,0.0334203,-0.0238243,-0.1710091,0.0295229,-0.1952066,-0.6731 893,0.1193917,-0.0638885,-0.2290841,0.0599657,0.0381222,0.0271194,0.00 86891,0.03497,0.1604021,-0.0058704,0.0389936,0.1071748,-0.1161975,-0.0 386501,-0.0576353,0.0763775,-0.0824722,0.1982678,-0.0947675,-0.0663474 ,0.0990431,0.0928961,0.0337522,0.0268072,-0.0123791,0.0139882,0.027098 8,0.015336,0.0319242,-0.0506151,-0.0900256,-0.004166,0.084531,-0.04430 5,0.1455859,0.0368882,0.0120306,-0.0482682,0.0367201,0.0213386,-0.1052 039,-0.0085953,0.0281745,-0.0660417,0.1258569,-0.0240164,0.046018,0.00 30755,0.0334314,0.0829148,0.1132994,-0.1189625,0.1579938,0.0792139,-0. 0234133,0.1003516,0.0685208,0.0903162,0.0170544,-0.014517,0.0328908,-0 .0088083,0.0454858,0.0012849,-0.0387848,-0.0348527,-0.0917256,-0.02379 86,-0.1709974,0.029532,-0.1952021,-0.6732787,0.1194859,-0.0638883,-0.2 290256,0.0599954,0.0381132,0.0271141,0.0086841,0.0349904,0.160438,-0.0 059412,0.0389975,0.1071471,-0.1162253,-0.0386727,-0.0576051,0.0763723, -0.0825321,0.1983493,-0.0947151,-0.0663713,0.0990667,0.0928975,0.03375 86,0.0267933,-0.0123947,0.0139953,0.0270661,0.0152758,0.0319278,-0.050 6297,-0.0900231,-0.0041475,0.0845188,-0.0443019,0.1455804,0.0368662,0. 0120146,-0.0482741,0.0367119,0.02133|Polar=70.5375822,-1.7204513,62.54 09124,-0.7247278,-7.6730155,51.8033145|PolarDeriv=0.2337041,2.6976231, 1.6185061,3.2303289,-0.3187,1.4019187,4.0593851,-1.6557217,-3.027456,1 .967903,7.0922404,-1.2245277,3.4809146,1.5185942,1.259584,0.1560753,-0 .0191784,-2.4030024,1.650796,0.4672157,-0.2318257,1.4958614,0.047165,0 .2724612,-0.3583082,0.6412115,0.4551877,-0.1236774,0.9097241,0.8100391 ,1.1845894,0.4071022,0.5179047,2.1645889,1.0306619,6.530367,9.5077456, 1.0677122,0.0557772,-1.5933982,-0.2323815,0.6075684,0.1069779,1.724354 8,0.4749891,-0.3123054,-1.1911189,-0.0847642,-2.3941268,-0.2697692,-0. 1644976,2.3534855,0.1284114,-0.4791852,-0.2195448,-0.4715388,3.632083, -3.9926727,-0.4524759,-0.6515003,-0.227803,3.6760197,9.6574353,-0.3533 002,-4.7835628,0.4033652,-1.7466781,-0.6270721,-3.1192247,-0.1819689,1 .5529281,3.1236696,0.7381948,0.7231596,-0.0596864,-1.4824528,-0.222485 1,0.4240474,0.3856652,0.0377481,0.9403032,-0.0387854,-1.6007927,0.2499 6,-0.4527354,-0.4714818,-1.3839073,1.2941751,3.1986982,-7.9402796,2.17 72393,-0.4387858,-4.6725801,3.975164,2.4734909,-0.7008912,2.3098446,-3 .2282089,0.031566,0.6076468,6.465653,-0.8162684,1.7901924,-1.6571273,2 .5400608,0.9332258,-0.2585582,-2.4388199,-1.4885667,1.0960522,-0.31927 18,1.4009471,-0.4410692,-0.2543904,-0.1386583,-0.6566181,1.1286715,-0. 3243506,1.0104328,0.9223529,0.9288249,-0.6555515,1.1070813,-1.8581134, 1.9941594,5.9346502,-5.4125582,3.384017,-1.7867791,-1.7493431,0.582936 8,-0.8823271,1.8074754,-2.6370534,3.1406992,0.5757636,-1.9395616,0.443 389,-1.8524025,1.3947615,-1.2119948,-2.3464538,1.5757963,-1.2427311,-9 .5083084,-1.0675865,-0.0560061,1.5931528,0.2323772,-0.6075052,-0.10716 52,-1.7245496,-0.4759081,0.3123426,1.1910954,0.0847411,2.3939585,0.269 6738,0.1642464,-2.3533385,-0.1281622,0.4789497,-0.235102,-2.6965412,-1 .6181548,-3.2308343,0.3188115,-1.4027649,-4.0557207,1.656892,3.0357277 ,-1.9692,-7.0931766,1.2249574,-3.4822011,-1.5192049,-1.2604861,-0.1571 378,0.0193254,2.4025631,-1.6501447,-0.466883,0.231752,-1.4954812,-0.04 70997,-0.2719515,0.358312,-0.6409725,-0.4553813,0.1240365,-0.9095599,- 0.8098271,-1.1841693,-0.4067265,-0.5175612,-2.1636741,-1.0297607,-6.53 02464,0.223836,0.4718526,-3.6298084,3.9921602,0.451655,0.6517949,0.226 8143,-3.6758429,-9.6597454,0.3540229,4.7847281,-0.4048632,1.7470737,0. 6275579,3.1204423,0.1824027,-1.5542848,-3.1240552,-0.7378937,-0.722935 3,0.0600252,1.4826036,0.2224159,-0.4240461,-0.3855087,-0.0374684,-0.93 89692,0.0386084,1.6001782,-0.2490157,0.4528049,0.4713384,1.3831561,-1. 2941566,-3.197963,7.9410407,-2.1800289,0.4365599,4.6695197,-3.9745011, -2.4728058,0.7009092,-2.3132228,3.2260164,-0.0386089,-0.6073829,-6.464 8277,0.8169367,-1.7900006,1.6568614,-2.5392629,-0.9333512,0.2594608,2. 4392811,1.4882421,-1.0961677,0.3195257,-1.4010294,0.4410501,0.2542355, 0.1387607,0.6570774,-1.1288407,0.324469,-1.0110622,-0.9228254,-0.92870 74,0.6557414,-1.1076926,1.8578525,-1.9954351,-5.9351555,5.4123893,-3.3 837539,1.7869236,1.7494948,-0.582885,0.8824415,-1.8068482,2.6371157,-3 .1396701,-0.5757908,1.9396106,-0.4436496,1.8526629,-1.3946976,1.212151 4,2.3463886,-1.5760991,1.242954|HyperPolar=-0.0089091,0.0021082,0.0016 467,0.0010256,0.0015682,0.0026124,-0.0050919,0.003665,0.0004764,0.0022 021|PG=C01 [X(C6H10)]|NImag=1||0.74467095,-0.10855795,0.10166630,0.001 63858,-0.06308334,0.72397596,-0.06760711,0.01098762,0.00523826,0.06340 741,0.00082064,-0.02718950,-0.00654844,-0.00527869,0.04903921,0.002370 46,0.00812862,-0.37215110,-0.00276453,-0.00624702,0.39494615,-0.317331 13,0.01028867,0.11104133,0.00294593,0.00015922,-0.00146367,0.33814037, -0.00514568,-0.03512365,0.00412384,0.00092152,0.00071958,0.00019411,-0 .00673714,0.04407564,0.11563099,0.00586179,-0.11942050,0.03335554,0.00 114268,-0.01076294,-0.12280083,-0.00428508,0.11756032,-0.26587659,0.01 014503,-0.08747081,0.00758133,0.01318855,0.00515821,-0.01774228,0.0293 8562,-0.01727712,0.69581680,0.10301222,-0.08984459,0.06974941,-0.00174 635,-0.00392429,-0.00060498,-0.00455718,0.00133114,-0.00279031,-0.1041 2557,0.29010336,-0.10944084,0.06447465,-0.20238527,-0.02854376,0.02668 479,-0.01535170,0.01564304,-0.00977401,0.01087194,-0.04349697,-0.16182 446,0.72143658,0.00530114,0.00501852,-0.03162673,-0.00284838,0.0050534 3,-0.00210135,0.00082952,-0.00209437,0.00001603,-0.07360693,-0.0012134 9,0.03457770,0.07585786,-0.00076225,0.00160864,0.01806910,0.00284223,0 .00492999,0.00113190,-0.00097777,-0.00437071,-0.00152937,-0.00055511,- 0.05791226,0.05800679,-0.00154973,0.04842250,0.00476417,0.00188370,-0. 01563926,-0.00185407,0.00342539,0.00031214,-0.00079496,-0.00156635,0.0 0093259,0.03710894,0.06743129,-0.34450971,-0.04034837,-0.07422661,0.36 750371,-0.06176614,0.08303339,-0.00738156,-0.00127442,-0.01015331,-0.0 0055631,-0.00310841,-0.00154089,-0.00428674,-0.30008887,0.00381719,0.1 1430682,-0.00204337,0.00020832,-0.00141213,0.68621977,0.00112747,0.078 58320,-0.02155088,-0.00283150,-0.01066320,-0.00167465,0.00308174,-0.00 211701,0.00123110,0.09729607,-0.08415521,0.00994717,-0.00468684,0.0044 7246,0.00272723,-0.21775441,0.16441696,-0.01525562,-0.01374295,0.02088 843,-0.00031198,0.00097689,0.00127103,-0.00327653,0.00558347,-0.000995 30,0.09467590,0.01340873,-0.17401788,0.03838632,-0.00076373,-0.0111663 9,-0.03052671,-0.06322586,0.71986401,0.00193380,-0.00422638,0.00099472 ,-0.00026645,0.00054481,-0.00106727,0.00011416,-0.00044337,-0.00046068 ,-0.00480889,0.00074489,0.03945922,-0.00497000,0.00260580,0.00254626,- 0.06697067,0.00950572,0.03164096,0.07007746,0.00267928,-0.01396015,0.0 0157882,0.00080141,0.00182507,-0.00063138,0.00003372,0.00055764,0.0003 0083,-0.01641077,0.00423072,0.00616870,0.00010987,0.00647358,0.0018624 2,0.02137604,-0.03233636,-0.01211991,-0.00420974,0.04799009,-0.0003666 1,-0.00176679,0.00135992,0.00048449,-0.00106469,0.00045519,0.00018023, 0.00073855,0.00039685,-0.00282337,0.00147844,-0.01111710,0.00169478,0. 00006007,0.00089305,0.04108972,-0.00227812,-0.36768248,-0.04296714,0.0 0466591,0.38937544,-0.00476120,-0.00192081,0.00521676,0.00030586,0.000 05832,0.00020101,-0.00114045,0.00085377,-0.00078777,-0.02251507,0.0195 6650,-0.02348278,0.00096645,-0.00187041,-0.00002949,-0.22177075,0.1006 3348,-0.11086203,0.00515185,-0.00301640,0.00354489,0.24063555,0.002062 25,-0.00162030,0.00352657,0.00045282,0.00029697,0.00079860,-0.00001484 ,0.00044016,0.00067484,-0.01431094,0.00692296,-0.00241192,-0.00073102, -0.00450774,-0.00167431,0.11631396,-0.09877824,0.07383875,-0.00244045, 0.00231168,-0.00133895,-0.11060518,0.10677347,0.00376492,-0.00130624,0 .00016464,0.00052231,0.00004288,0.00046583,0.00078027,0.00031497,0.000 70700,0.00969544,-0.00842932,0.01004889,-0.00075194,-0.00138408,0.0009 3181,-0.11450906,0.07562470,-0.15132105,-0.02612840,0.01690676,-0.0145 5742,0.12400643,-0.07949170,0.15235566,0.00001238,0.00136663,-0.000064 64,-0.00006564,-0.00014004,0.00000169,-0.00005458,-0.00015268,-0.00003 760,0.00110219,-0.00091050,-0.00112659,0.00009410,-0.00002033,0.000029 99,-0.00404742,-0.00145605,0.00219696,-0.00011646,0.00019046,-0.000634 03,0.00036823,-0.00015306,0.00032527,0.33812127,-0.00221832,0.00663671 ,-0.00099117,-0.00014335,-0.00075509,-0.00016235,-0.00015265,-0.000659 86,-0.00009417,0.00586993,-0.00290590,-0.00162209,0.00023631,-0.000086 29,0.00013007,-0.01907113,-0.01079715,0.00670194,-0.00011675,0.0020406 3,-0.00008080,0.00039819,0.00101468,0.00078782,-0.00674247,0.04408026, -0.00039609,0.00287788,-0.00045475,-0.00009125,-0.00030524,-0.00006065 ,-0.00003760,-0.00009418,-0.00004228,0.00216639,-0.00118313,-0.0002955 6,-0.00010192,-0.00002692,0.00018925,-0.00487171,-0.00310715,0.0012930 6,-0.00023058,0.00044108,0.00026518,0.00017250,0.00079031,-0.00018429, -0.12277170,-0.00428340,0.11753901,-0.00769070,0.02546160,-0.00362164, -0.00056898,-0.00319542,-0.00072899,0.00001244,-0.00221818,-0.00039593 ,0.00961099,-0.01292480,-0.00336010,0.00059692,0.00024940,0.00003213,- 0.03935031,-0.01606562,0.00214346,0.00022758,0.00337685,0.00035225,0.0 0260542,0.01007268,0.00247390,-0.31731203,-0.00514172,0.11560442,0.744 66474,0.02546630,-0.10705136,0.02289353,0.00278965,0.01028222,0.001964 13,0.00136584,0.00663518,0.00287736,-0.12775840,0.01078968,0.00034700, -0.00040496,0.00069108,-0.00037909,0.10468986,0.10791371,-0.02014466,- 0.00504554,-0.02548720,-0.00276980,-0.00586968,-0.01789884,-0.00525952 ,0.01029336,-0.03512590,0.00586237,-0.10857627,0.10168422,-0.00362349, 0.02289590,-0.00553282,-0.00046686,-0.00179202,-0.00016219,-0.00006438 ,-0.00099103,-0.00045470,0.02511132,0.00167075,0.00011897,0.00026510,0 .00087292,-0.00026750,-0.01677089,-0.02347715,-0.03065956,-0.00394881, -0.01400688,-0.00157415,0.00184322,0.00894841,0.00174783,0.11101319,0. 00411876,-0.11940680,0.00165017,-0.06310835,0.72398607,-0.00056894,0.0 0278845,-0.00046660,-0.00003641,-0.00024775,0.00003029,-0.00006560,-0. 00014325,-0.00009119,0.00311583,-0.00309509,-0.00217654,0.00003494,0.0 0020361,0.00025338,-0.00478394,-0.00633621,-0.00381781,-0.00021476,-0. 00044857,-0.00024144,0.00027416,0.00112703,0.00038292,0.00294403,0.000 91991,0.03335220,-0.06760939,0.01098710,0.00528550,0.06341039,-0.00319 543,0.01028081,-0.00179156,-0.00024788,-0.00112433,-0.00012412,-0.0001 3987,-0.00075478,-0.00030515,0.01249060,-0.00250356,-0.00183060,-0.000 34507,-0.00007088,0.00042474,-0.01307968,-0.02036409,-0.01527961,-0.00 062023,-0.00203591,0.00017096,0.00074144,0.00153107,0.00032259,0.00015 863,0.00071829,0.00114066,0.00082321,-0.02718876,-0.00651788,-0.005276 99,0.04904462,-0.00073004,0.00196607,-0.00016272,0.00003022,-0.0001243 4,-0.00001519,0.00000168,-0.00016254,-0.00006068,0.00213175,0.00039093 ,0.00170985,-0.00026877,-0.00052499,0.00019535,-0.00165590,-0.00241179 ,-0.00167964,0.00023060,0.00005641,0.00044347,0.00048312,-0.00028679,0 .00038349,-0.00146360,0.00019497,-0.01075552,0.00240922,0.00815834,-0. 37215126,-0.00280481,-0.00627528,0.39494424,0.00961532,-0.12774864,0.0 2510626,0.00311666,0.01249104,0.00212933,0.00110144,0.00586829,0.00216 580,-0.09991437,0.02106576,-0.00592728,-0.00080385,0.00030193,-0.00016 545,0.07209358,0.09173976,-0.01470865,-0.00222549,-0.01218057,-0.00173 713,-0.00173604,-0.00613875,-0.00244245,-0.01774078,0.02938873,-0.0172 7490,-0.26590297,0.01016550,-0.08749595,0.00758222,0.01318477,0.005161 78,0.69562920,-0.01292665,0.01079085,0.00167240,-0.00309426,-0.0025018 0,0.00039051,-0.00091036,-0.00290616,-0.00118302,0.02106884,-0.0257337 4,0.00633749,0.00033846,0.00029983,-0.00025943,-0.02321501,-0.04977586 ,0.01279312,0.00283120,0.00290415,0.00174089,0.00040691,0.00016347,0.0 0009101,-0.00455594,0.00132961,-0.00278945,0.10302748,-0.08984281,0.06 976017,-0.00174474,-0.00392427,-0.00060565,-0.10416350,0.29009328,-0.0 0335809,0.00034514,0.00012065,-0.00217557,-0.00182897,0.00170880,-0.00 112636,-0.00162197,-0.00029540,-0.00593093,0.00633781,0.00367931,-0.00 001614,0.00029978,0.00049080,0.01327823,0.01232155,-0.00179597,0.00035 177,-0.00432469,0.00164228,-0.00004241,-0.00280080,-0.00052713,0.01564 168,-0.00977085,0.01087167,-0.10946452,0.06449000,-0.20240975,-0.02854 473,0.02668634,-0.01535599,-0.04337944,-0.16176908,0.72144758,0.000596 89,-0.00040545,0.00026505,0.00003487,-0.00034514,-0.00026875,0.0000940 3,0.00023630,-0.00010194,-0.00080425,0.00033903,-0.00001608,-0.0001013 7,-0.00010820,-0.00003951,0.00067335,0.00045445,0.00031610,0.00007651, 0.00019579,-0.00005358,-0.00005590,-0.00027283,0.00005225,0.00082931,- 0.00209460,0.00001581,0.00530239,0.00501405,-0.03162739,-0.00284825,0. 00505415,-0.00210121,-0.07360767,-0.00120608,0.03457399,0.07585472,0.0 0024968,0.00068746,0.00087340,0.00020374,-0.00007050,-0.00052477,-0.00 002030,-0.00008612,-0.00002686,0.00029875,0.00030133,0.00029986,-0.000 10811,-0.00051075,-0.00012392,-0.00036326,0.00061943,0.00081828,-0.000 20736,-0.00010844,-0.00061057,0.00000632,0.00005373,-0.00006923,-0.000 97787,-0.00437147,-0.00152957,-0.00075879,0.00160260,0.01807290,0.0028 4338,0.00493214,0.00113407,-0.00055176,-0.05788658,0.05794449,-0.00156 015,0.04839982,0.00003221,-0.00038018,-0.00026772,0.00025334,0.0004247 6,0.00019563,0.00003001,0.00013016,0.00018929,-0.00016622,-0.00025888, 0.00049082,-0.00003954,-0.00012377,0.00001590,-0.00008269,-0.00028727, -0.00027261,-0.00001412,0.00053491,0.00019175,0.00000720,0.00009792,0. 00019916,-0.00079484,-0.00156511,0.00093278,0.00476514,0.00187959,-0.0 1564346,-0.00185499,0.00342445,0.00031229,0.03709982,0.06737892,-0.344 51487,-0.04033955,-0.07416756,0.36751078,-0.03936203,0.10468253,-0.016 76391,-0.00478441,-0.01307682,-0.00165389,-0.00404706,-0.01907200,-0.0 0487085,0.07209178,-0.02320951,0.01327512,0.00067226,-0.00036676,-0.00 008409,-0.05777813,-0.05731575,0.00982755,0.00215819,0.00803227,0.0016 4211,0.00183745,0.00502157,0.00191214,-0.00310833,-0.00154235,-0.00428 707,-0.06175729,0.08303029,-0.00738275,-0.00127377,-0.01015111,-0.0005 5786,-0.29988673,0.00382865,0.11421968,-0.00204085,0.00021060,-0.00141 237,0.68602928,-0.01606463,0.10791199,-0.02346468,-0.00633518,-0.02035 854,-0.00240779,-0.00145599,-0.01079662,-0.00310618,0.09173573,-0.0497 6980,0.01231890,0.00045390,0.00061489,-0.00028808,-0.05731590,-0.05907 281,0.01259621,0.00162550,0.00738908,0.00130129,0.00098232,0.00466540, 0.00226670,0.00308081,-0.00211668,0.00123076,0.00112958,0.07857731,-0. 02155153,-0.00283122,-0.01066180,-0.00167726,0.09729660,-0.08416156,0. 00993808,-0.00468021,0.00447238,0.00272368,-0.21777086,0.16442204,0.00 214416,-0.02013526,-0.03067129,-0.00381758,-0.01528027,-0.00167787,0.0 0219674,0.00670385,0.00129341,-0.01470748,0.01279472,-0.00179425,0.000 31602,0.00081815,-0.00027234,0.00982801,0.01259608,-0.00341917,-0.0002 5086,-0.00101804,0.00000395,-0.00017745,-0.00042293,-0.00031087,-0.003 27650,0.00558316,-0.00099511,-0.01525695,-0.01374214,0.02088651,-0.000 31230,0.00097678,0.00127104,0.09459117,0.01339790,-0.17399154,0.038382 11,-0.00076674,-0.01116409,-0.03037771,-0.06317211,0.71983356,0.000226 76,-0.00504220,-0.00394888,-0.00021466,-0.00062059,0.00023070,-0.00011 652,-0.00011641,-0.00023029,-0.00222471,0.00283011,0.00035161,0.000076 55,-0.00020726,-0.00001406,0.00215765,0.00162475,-0.00025047,-0.000071 47,-0.00033785,-0.00008420,-0.00009531,-0.00021011,-0.00007161,0.00011 413,-0.00044352,-0.00046073,0.00193296,-0.00422544,0.00099539,-0.00026 628,0.00054505,-0.00106735,-0.00480834,0.00075155,0.03945658,-0.004970 39,0.00260522,0.00254544,-0.06696464,0.00951004,0.03161249,0.07007257, 0.00337759,-0.02547340,-0.01400689,-0.00044881,-0.00203713,0.00005646, 0.00019007,0.00204060,0.00044122,-0.01217753,0.00290692,-0.00432126,0. 00019570,-0.00010840,0.00053478,0.00803170,0.00738777,-0.00101785,-0.0 0033794,-0.00107364,-0.00010073,-0.00019170,-0.00072093,-0.00031467,0. 00003378,0.00055777,0.00030107,0.00267771,-0.01395761,0.00157917,0.000 80194,0.00182431,-0.00063089,-0.01640718,0.00423084,0.00616685,0.00010 963,0.00647166,0.00186126,0.02137981,-0.03235127,-0.01218251,-0.004217 98,0.04798855,0.00035174,-0.00276141,-0.00157142,-0.00024132,0.0001711 0,0.00044352,-0.00063409,-0.00008153,0.00026480,-0.00173313,0.00173814 ,0.00164185,-0.00005346,-0.00061013,0.00019148,0.00163935,0.00129888,0 .00000442,-0.00008408,-0.00010036,-0.00003097,-0.00008084,-0.00014541, -0.00006487,0.00018025,0.00073830,0.00039689,-0.00036756,-0.00176252,0 .00135958,0.00048412,-0.00106504,0.00045547,-0.00281894,0.00147496,-0. 01112020,0.00169493,0.00005891,0.00089245,0.04105575,-0.00233950,-0.36 764474,-0.04293814,0.00472852,0.38933891,0.00260656,-0.00587100,0.0018 4382,0.00027439,0.00074175,0.00048307,0.00036814,0.00039848,0.00017259 ,-0.00173698,0.00040679,-0.00004257,-0.00005584,0.00000651,0.00000727, 0.00183808,0.00098293,-0.00017746,-0.00009535,-0.00019180,-0.00008096, -0.00007026,-0.00017313,-0.00001240,-0.00114039,0.00085380,-0.00078776 ,-0.00476178,-0.00192167,0.00521664,0.00030578,0.00005841,0.00020119,- 0.02251218,0.01956346,-0.02348375,0.00096660,-0.00187007,-0.00002884,- 0.22178572,0.10063952,-0.11089388,0.00515171,-0.00301680,0.00354543,0. 24064723,0.01007548,-0.01790302,0.00894989,0.00112703,0.00153136,-0.00 028725,-0.00015317,0.00101496,0.00079032,-0.00614080,0.00016323,-0.002 80101,-0.00027260,0.00005406,0.00009816,0.00502313,0.00466640,-0.00042 282,-0.00021014,-0.00072094,-0.00014566,-0.00017309,-0.00064753,-0.000 10270,-0.00001474,0.00044041,0.00067492,0.00206229,-0.00162348,0.00352 585,0.00045239,0.00029715,0.00079876,-0.01431196,0.00692075,-0.0024136 9,-0.00073074,-0.00450669,-0.00167291,0.11631944,-0.09876399,0.0738493 6,-0.00244534,0.00231396,-0.00134290,-0.11060716,0.10676335,0.00247354 ,-0.00525758,0.00174726,0.00038276,0.00032250,0.00038335,0.00032514,0. 00078775,-0.00018441,-0.00244195,0.00009085,-0.00052674,0.00005228,-0. 00006911,0.00019911,0.00191158,0.00226618,-0.00031089,-0.00007159,-0.0 0031461,-0.00006496,-0.00001236,-0.00010257,-0.00003868,0.00078045,0.0 0031492,0.00070710,0.00376500,-0.00130623,0.00016323,0.00052202,0.0000 4273,0.00046578,0.00969603,-0.00843075,0.01004977,-0.00075223,-0.00138 269,0.00093191,-0.11454182,0.07563152,-0.15134721,-0.02612648,0.016905 46,-0.01455717,0.12403762,-0.07949834,0.15238256||0.00005828,0.0000172 4,-0.00008717,0.00002217,-0.00001889,0.00003366,-0.00001405,0.00000430 ,0.00004271,-0.00001700,0.00006856,-0.00000059,-0.00000581,-0.00001469 ,-0.00000403,-0.00001324,0.00001647,-0.00010227,-0.00002814,-0.0000196 1,0.00001539,0.00001200,0.00000795,0.00003676,0.00000095,-0.00000967,- 0.00003256,-0.00005666,0.00001387,0.00009925,-0.00000837,0.00002787,-0 .00003514,-0.00003546,-0.00007582,0.00000940,0.00000222,0.00002228,0.0 0001177,0.00008016,-0.00005087,0.00008218,0.00002246,0.00000951,-0.000 02957,-0.00001950,0.00000149,-0.00003976|||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 18:11:59 2009.