Entering Link 1 = C:\G03W\l1.exe PID= 864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Home\Chair_Red_Derivative\Chair _Redundant.chk -------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq hf/3-21g geom=connectivity -------------------------------------------------------------- 1/5=1,10=4,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//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=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=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 1.07045 -1.20793 0.25359 H 0.89517 -1.27515 1.30998 H 1.35817 -2.12907 -0.21836 C 1.44027 0.00007 -0.30487 H 1.80347 0.00016 -1.31771 C 1.07025 1.20801 0.25377 H 0.89528 1.27496 1.31017 H 1.35809 2.1292 -0.21801 C -1.07028 -1.20795 -0.2536 H -0.8952 -1.2751 -1.31001 H -1.35797 -2.12914 0.21829 C -1.44031 -0.00006 0.30489 H -1.80359 -0.00004 1.31769 C -1.07041 1.20788 -0.25375 H -0.89503 1.27495 -1.31011 H -1.35819 2.12913 0.21796 The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5126 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5975 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.7867 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.5124 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.8444 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.5975 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3813 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.7865 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.8444 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.7866 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.8442 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0729 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.7866 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.5125 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5975 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.8445 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.5128 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.5976 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0729 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3812 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3813 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0729 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9976 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7755 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0382 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1015 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.9746 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1007 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.766 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 120.0328 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 114.9991 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 114.9954 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.7724 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.0352 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1032 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 121.9697 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1039 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.7769 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 120.0402 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.993 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 167.6783 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -27.9963 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 14.3972 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 178.7226 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 28.0134 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -178.7375 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -167.6612 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -14.4121 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 167.6614 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -28.0126 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 14.401 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 178.727 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 27.9944 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -178.7286 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -167.6797 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -14.4027 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070451 -1.207929 0.253590 2 1 0 0.895174 -1.275146 1.309977 3 1 0 1.358171 -2.129075 -0.218355 4 6 0 1.440266 0.000068 -0.304874 5 1 0 1.803466 0.000164 -1.317708 6 6 0 1.070253 1.208010 0.253768 7 1 0 0.895280 1.274961 1.310172 8 1 0 1.358089 2.129204 -0.218007 9 6 0 -1.070282 -1.207953 -0.253600 10 1 0 -0.895201 -1.275099 -1.310006 11 1 0 -1.357974 -2.129138 0.218288 12 6 0 -1.440314 -0.000061 0.304886 13 1 0 -1.803588 -0.000036 1.317692 14 6 0 -1.070407 1.207878 -0.253753 15 1 0 -0.895031 1.274950 -1.310112 16 1 0 -1.358188 2.129132 0.217961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072938 0.000000 3 H 1.074255 1.810900 0.000000 4 C 1.381268 2.128624 2.132481 0.000000 5 H 2.113238 3.058780 2.437319 1.075986 0.000000 6 C 2.415939 2.704126 3.382593 1.381345 2.113298 7 H 2.704033 2.550107 3.760070 2.128553 3.058703 8 H 3.382543 3.760137 4.258279 2.132491 2.437317 9 C 2.199996 2.512431 2.597516 2.786538 3.293979 10 H 2.512595 3.173288 2.645499 2.844424 2.984821 11 H 2.597522 2.645328 2.751018 3.554907 4.109490 12 C 2.786668 2.844390 3.554996 2.944409 3.626970 13 H 3.294150 2.984843 4.109619 3.627025 4.467233 14 C 3.267537 3.531880 4.127287 2.786557 3.293891 15 H 3.531709 4.070958 4.225664 2.844194 2.984463 16 H 4.127412 4.226020 5.069645 3.554942 4.109359 6 7 8 9 10 6 C 0.000000 7 H 1.072888 0.000000 8 H 1.074253 1.810872 0.000000 9 C 3.267444 3.531809 4.127332 0.000000 10 H 3.531887 4.071113 4.225997 1.072920 0.000000 11 H 4.127239 4.225784 5.069598 1.074256 1.810863 12 C 2.786573 2.844517 3.555030 1.381243 2.128555 13 H 3.293975 2.984889 4.109530 2.113235 3.058717 14 C 2.200001 2.512825 2.597636 2.415831 2.703986 15 H 2.512477 3.173500 2.645561 2.704023 2.550049 16 H 2.597512 2.645874 2.751041 3.382513 3.760030 11 12 13 14 15 11 H 0.000000 12 C 2.132428 0.000000 13 H 2.437281 1.075986 0.000000 14 C 3.382483 1.381312 2.113303 0.000000 15 H 3.760071 2.128662 3.058827 1.072917 0.000000 16 H 4.258269 2.132548 2.437446 1.074263 1.810842 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 1.070451 -1.207929 0.253590 2 1 0 0.895174 -1.275146 1.309977 3 1 0 1.358171 -2.129075 -0.218355 4 6 0 1.440266 0.000068 -0.304874 5 1 0 1.803466 0.000164 -1.317708 6 6 0 1.070253 1.208010 0.253768 7 1 0 0.895280 1.274961 1.310172 8 1 0 1.358089 2.129204 -0.218007 9 6 0 -1.070282 -1.207953 -0.253600 10 1 0 -0.895201 -1.275099 -1.310006 11 1 0 -1.357974 -2.129138 0.218288 12 6 0 -1.440313 -0.000061 0.304886 13 1 0 -1.803588 -0.000036 1.317692 14 6 0 -1.070407 1.207878 -0.253753 15 1 0 -0.895031 1.274950 -1.310112 16 1 0 -1.358188 2.129132 0.217961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619063 3.6640265 2.3302166 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 227.7247225265 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) = -231.615185400 A.U. after 11 cycles Convg = 0.3319D-08 -V/T = 2.0022 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= 3.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52960 -0.51244 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47972 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28179 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41748 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58239 0.58632 0.87533 0.88085 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98204 0.99651 1.06224 1.07158 Alpha virt. eigenvalues -- 1.07221 1.08351 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24301 1.30018 1.30329 1.31632 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40395 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46203 1.51052 1.60782 1.64795 1.65636 Alpha virt. eigenvalues -- 1.75796 1.86356 1.97265 2.23378 2.26201 Alpha virt. eigenvalues -- 2.66238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304164 0.397109 0.389712 0.441329 -0.040902 -0.106016 2 H 0.397109 0.469695 -0.023621 -0.051654 0.002195 0.000587 3 H 0.389712 -0.023621 0.470941 -0.046111 -0.002139 0.003064 4 C 0.441329 -0.051654 -0.046111 5.272780 0.405892 0.441276 5 H -0.040902 0.002195 -0.002139 0.405892 0.464207 -0.040895 6 C -0.106016 0.000587 0.003064 0.441276 -0.040895 5.304149 7 H 0.000587 0.001812 -0.000016 -0.051666 0.002195 0.397105 8 H 0.003065 -0.000016 -0.000058 -0.046111 -0.002139 0.389707 9 C 0.096336 -0.011860 -0.006573 -0.036303 0.000132 -0.016857 10 H -0.011855 0.000524 -0.000246 -0.003746 0.000266 0.000322 11 H -0.006575 -0.000246 -0.000047 0.000512 -0.000007 0.000124 12 C -0.036293 -0.003745 0.000512 -0.038476 0.000026 -0.036302 13 H 0.000132 0.000266 -0.000007 0.000026 0.000003 0.000131 14 C -0.016852 0.000323 0.000124 -0.036299 0.000132 0.096431 15 H 0.000323 0.000002 -0.000005 -0.003746 0.000266 -0.011861 16 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006576 7 8 9 10 11 12 1 C 0.000587 0.003065 0.096336 -0.011855 -0.006575 -0.036293 2 H 0.001812 -0.000016 -0.011860 0.000524 -0.000246 -0.003745 3 H -0.000016 -0.000058 -0.006573 -0.000246 -0.000047 0.000512 4 C -0.051666 -0.046111 -0.036303 -0.003746 0.000512 -0.038476 5 H 0.002195 -0.002139 0.000132 0.000266 -0.000007 0.000026 6 C 0.397105 0.389707 -0.016857 0.000322 0.000124 -0.036302 7 H 0.469706 -0.023622 0.000322 0.000002 -0.000005 -0.003742 8 H -0.023622 0.470960 0.000124 -0.000005 0.000000 0.000512 9 C 0.000322 0.000124 5.304187 0.397116 0.389714 0.441320 10 H 0.000002 -0.000005 0.397116 0.469703 -0.023624 -0.051662 11 H -0.000005 0.000000 0.389714 -0.023624 0.470962 -0.046116 12 C -0.003742 0.000512 0.441320 -0.051662 -0.046116 5.272786 13 H 0.000266 -0.000007 -0.040897 0.002195 -0.002140 0.405896 14 C -0.011847 -0.006577 -0.106046 0.000586 0.003066 0.441291 15 H 0.000524 -0.000245 0.000589 0.001812 -0.000016 -0.051650 16 H -0.000246 -0.000047 0.003065 -0.000016 -0.000058 -0.046101 13 14 15 16 1 C 0.000132 -0.016852 0.000323 0.000124 2 H 0.000266 0.000323 0.000002 -0.000005 3 H -0.000007 0.000124 -0.000005 0.000000 4 C 0.000026 -0.036299 -0.003746 0.000512 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000131 0.096431 -0.011861 -0.006576 7 H 0.000266 -0.011847 0.000524 -0.000246 8 H -0.000007 -0.006577 -0.000245 -0.000047 9 C -0.040897 -0.106046 0.000589 0.003065 10 H 0.002195 0.000586 0.001812 -0.000016 11 H -0.002140 0.003066 -0.000016 -0.000058 12 C 0.405896 0.441291 -0.051650 -0.046101 13 H 0.464182 -0.040889 0.002194 -0.002138 14 C -0.040889 5.304094 0.397105 0.389704 15 H 0.002194 0.397105 0.469697 -0.023626 16 H -0.002138 0.389704 -0.023626 0.470946 Mulliken atomic charges: 1 1 C -0.414386 2 H 0.218636 3 H 0.214470 4 C -0.248215 5 H 0.210777 6 C -0.414389 7 H 0.218627 8 H 0.214460 9 C -0.414367 10 H 0.218630 11 H 0.214459 12 C -0.248254 13 H 0.210788 14 C -0.414345 15 H 0.218639 16 H 0.214470 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018720 2 H 0.000000 3 H 0.000000 4 C -0.037438 5 H 0.000000 6 C 0.018699 7 H 0.000000 8 H 0.000000 9 C 0.018723 10 H 0.000000 11 H 0.000000 12 C -0.037467 13 H 0.000000 14 C 0.018764 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.067927 2 H -0.006140 3 H 0.009219 4 C -0.165012 5 H 0.022980 6 C 0.068003 7 H -0.006189 8 H 0.009173 9 C 0.068026 10 H -0.006171 11 H 0.009185 12 C -0.165071 13 H 0.022996 14 C 0.068036 15 H -0.006156 16 H 0.009194 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071006 2 H 0.000000 3 H 0.000000 4 C -0.142032 5 H 0.000000 6 C 0.070987 7 H 0.000000 8 H 0.000000 9 C 0.071040 10 H 0.000000 11 H 0.000000 12 C -0.142075 13 H 0.000000 14 C 0.071074 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9764 YY= -35.6214 ZZ= -36.6086 XY= -0.0001 XZ= -1.9061 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2409 YY= 3.1140 ZZ= 2.1269 XY= -0.0001 XZ= -1.9061 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0002 ZZZ= 0.0002 XYY= 0.0004 XXY= 0.0019 XXZ= 0.0007 XZZ= 0.0002 YZZ= -0.0005 YYZ= -0.0006 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8826 YYYY= -307.7461 ZZZZ= -87.0907 XXXY= -0.0006 XXXZ= -13.5700 YYYX= -0.0013 YYYZ= -0.0012 ZZZX= -2.5975 ZZZY= -0.0004 XXYY= -116.4065 XXZZ= -78.7478 YYZZ= -68.7586 XXYZ= 0.0011 YYXZ= -4.1290 ZZXY= 0.0016 N-N= 2.277247225265D+02 E-N=-9.937224272262D+02 KE= 2.311160943117D+02 Exact polarizability: 68.588 0.000 74.377 -1.938 -0.001 51.051 Approx polarizability: 64.184 -0.001 74.056 -4.847 -0.001 46.318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010998419 -0.000018290 -0.002577744 2 1 0.000016331 0.000011766 -0.000021596 3 1 0.000001251 0.000002433 -0.000002610 4 6 0.000009915 0.000028572 0.000018743 5 1 0.000002802 -0.000000296 -0.000001405 6 6 -0.010971424 -0.000029034 -0.002634774 7 1 -0.000015350 0.000001387 0.000013071 8 1 -0.000008711 0.000003573 -0.000003914 9 6 0.010965727 -0.000056747 0.002576022 10 1 0.000003265 0.000008888 0.000010267 11 1 0.000004255 -0.000001391 0.000003319 12 6 -0.000010506 0.000034004 -0.000012794 13 1 -0.000001353 0.000004939 -0.000000210 14 6 0.011022406 0.000038930 0.002622170 15 1 -0.000016107 -0.000018836 0.000005325 16 1 -0.000004082 -0.000009898 0.000006129 ------------------------------------------------------------------- Cartesian Forces: Max 0.011022406 RMS 0.003260200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003361203 RMS 0.001071967 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04071 0.00495 0.00957 0.01018 0.01188 Eigenvalues --- 0.01603 0.02186 0.02264 0.02539 0.02776 Eigenvalues --- 0.02886 0.03082 0.03644 0.03674 0.03781 Eigenvalues --- 0.04134 0.08749 0.11211 0.11977 0.12373 Eigenvalues --- 0.12431 0.12450 0.13202 0.13207 0.15953 Eigenvalues --- 0.15962 0.17936 0.21638 0.32389 0.36059 Eigenvalues --- 0.36463 0.36988 0.37127 0.38096 0.38808 Eigenvalues --- 0.39049 0.39455 0.39941 0.40520 0.49164 Eigenvalues --- 0.52008 0.525171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00891 0.01258 0.12637 -0.37549 -0.10116 R6 R7 R8 R9 R10 1 -0.20809 -0.14063 -0.10112 0.04844 -0.20812 R11 R12 R13 R14 R15 1 0.00000 -0.12643 -0.14060 0.04845 0.14057 R16 R17 R18 R19 R20 1 -0.04842 -0.00892 -0.01259 0.14061 0.37553 R21 R22 R23 R24 R25 1 0.10119 0.20808 -0.04837 0.10124 0.20810 R26 R27 R28 R29 R30 1 0.00891 0.01258 0.12636 0.00000 -0.12641 R31 R32 A1 A2 A3 1 -0.00892 -0.01258 -0.01057 -0.05516 -0.04957 A4 A5 A6 A7 A8 1 -0.01974 0.00000 0.01974 0.05521 0.04962 A9 A10 A11 A12 A13 1 0.01064 -0.01061 -0.05519 -0.04960 -0.01974 A14 A15 A16 A17 A18 1 0.00000 0.01974 0.05518 0.04958 0.01057 D1 D2 D3 D4 D5 1 -0.11974 -0.11679 0.16230 0.16525 -0.11677 D6 D7 D8 D9 D10 1 0.16525 -0.11974 0.16228 -0.11974 -0.11677 D11 D12 D13 D14 D15 1 0.16226 0.16524 -0.11679 0.16528 -0.11973 D16 1 0.16234 RFO step: Lambda0=1.069132387D-10 Lambda=-5.14598913D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.01606985 RMS(Int)= 0.00014953 Iteration 2 RMS(Cart)= 0.00010924 RMS(Int)= 0.00010786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02756 0.00069 0.00000 0.00119 0.00118 2.02874 R2 2.03005 0.00064 0.00000 0.00146 0.00146 2.03151 R3 2.61022 0.00119 0.00000 0.00411 0.00408 2.61429 R4 4.15739 -0.00335 0.00000 -0.09996 -0.10004 4.05735 R5 4.74812 -0.00131 0.00000 -0.06457 -0.06460 4.68351 R6 4.90860 -0.00115 0.00000 -0.07457 -0.07456 4.83404 R7 5.26604 -0.00165 0.00000 -0.06208 -0.06209 5.20395 R8 4.74781 -0.00130 0.00000 -0.06445 -0.06447 4.68333 R9 5.37512 -0.00033 0.00000 -0.03576 -0.03569 5.33943 R10 4.90859 -0.00116 0.00000 -0.07456 -0.07456 4.83403 R11 2.03332 0.00000 0.00000 -0.00006 -0.00006 2.03326 R12 2.61036 0.00117 0.00000 0.00404 0.00401 2.61438 R13 5.26579 -0.00164 0.00000 -0.06198 -0.06198 5.20381 R14 5.37518 -0.00033 0.00000 -0.03577 -0.03570 5.33948 R15 5.26583 -0.00165 0.00000 -0.06199 -0.06200 5.20383 R16 5.37475 -0.00032 0.00000 -0.03563 -0.03556 5.33919 R17 2.02746 0.00074 0.00000 0.00123 0.00122 2.02869 R18 2.03004 0.00064 0.00000 0.00147 0.00146 2.03151 R19 5.26586 -0.00165 0.00000 -0.06199 -0.06200 5.20386 R20 4.15740 -0.00336 0.00000 -0.09995 -0.10003 4.05737 R21 4.74789 -0.00131 0.00000 -0.06450 -0.06452 4.68337 R22 4.90859 -0.00115 0.00000 -0.07454 -0.07453 4.83405 R23 5.37536 -0.00033 0.00000 -0.03584 -0.03577 5.33959 R24 4.74855 -0.00132 0.00000 -0.06475 -0.06478 4.68377 R25 4.90882 -0.00116 0.00000 -0.07464 -0.07464 4.83418 R26 2.02752 0.00070 0.00000 0.00120 0.00120 2.02872 R27 2.03005 0.00063 0.00000 0.00146 0.00146 2.03151 R28 2.61017 0.00123 0.00000 0.00413 0.00410 2.61427 R29 2.03332 0.00000 0.00000 -0.00006 -0.00006 2.03326 R30 2.61030 0.00118 0.00000 0.00407 0.00404 2.61434 R31 2.02752 0.00071 0.00000 0.00120 0.00120 2.02872 R32 2.03006 0.00063 0.00000 0.00146 0.00145 2.03152 A1 2.00709 0.00004 0.00000 -0.00571 -0.00593 2.00116 A2 2.09048 -0.00037 0.00000 -0.00431 -0.00455 2.08593 A3 2.09506 -0.00054 0.00000 -0.00559 -0.00578 2.08928 A4 2.06126 -0.00002 0.00000 0.00038 0.00032 2.06158 A5 2.12886 -0.00006 0.00000 -0.00638 -0.00652 2.12234 A6 2.06125 -0.00002 0.00000 0.00038 0.00033 2.06157 A7 2.09031 -0.00036 0.00000 -0.00424 -0.00448 2.08583 A8 2.09497 -0.00054 0.00000 -0.00555 -0.00574 2.08922 A9 2.00711 0.00003 0.00000 -0.00573 -0.00595 2.00116 A10 2.00705 0.00004 0.00000 -0.00570 -0.00592 2.00113 A11 2.09042 -0.00037 0.00000 -0.00429 -0.00453 2.08590 A12 2.09501 -0.00053 0.00000 -0.00557 -0.00576 2.08925 A13 2.06129 -0.00002 0.00000 0.00037 0.00031 2.06160 A14 2.12877 -0.00005 0.00000 -0.00635 -0.00649 2.12228 A15 2.06130 -0.00003 0.00000 0.00036 0.00030 2.06161 A16 2.09050 -0.00038 0.00000 -0.00432 -0.00456 2.08594 A17 2.09510 -0.00054 0.00000 -0.00560 -0.00579 2.08930 A18 2.00701 0.00006 0.00000 -0.00567 -0.00589 2.00111 D1 2.92654 -0.00104 0.00000 -0.01834 -0.01828 2.90826 D2 -0.48863 -0.00148 0.00000 -0.04189 -0.04178 -0.53041 D3 0.25128 0.00104 0.00000 0.02093 0.02085 0.27213 D4 3.11930 0.00061 0.00000 -0.00263 -0.00265 3.11665 D5 0.48893 0.00147 0.00000 0.04176 0.04165 0.53058 D6 -3.11956 -0.00060 0.00000 0.00274 0.00277 -3.11679 D7 -2.92624 0.00104 0.00000 0.01821 0.01815 -2.90809 D8 -0.25154 -0.00103 0.00000 -0.02081 -0.02074 -0.27228 D9 2.92624 -0.00103 0.00000 -0.01823 -0.01816 2.90808 D10 -0.48891 -0.00147 0.00000 -0.04178 -0.04167 -0.53058 D11 0.25135 0.00103 0.00000 0.02089 0.02082 0.27216 D12 3.11938 0.00060 0.00000 -0.00266 -0.00269 3.11669 D13 0.48859 0.00148 0.00000 0.04189 0.04178 0.53038 D14 -3.11940 -0.00060 0.00000 0.00266 0.00269 -3.11671 D15 -2.92656 0.00105 0.00000 0.01834 0.01828 -2.90829 D16 -0.25137 -0.00104 0.00000 -0.02089 -0.02082 -0.27219 Item Value Threshold Converged? Maximum Force 0.003361 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.049098 0.001800 NO RMS Displacement 0.016082 0.001200 NO Predicted change in Energy=-1.993705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044470 -1.207613 0.248348 2 1 0 0.883468 -1.276196 1.307551 3 1 0 1.342257 -2.128010 -0.220563 4 6 0 1.429775 0.000057 -0.305670 5 1 0 1.795260 0.000121 -1.317648 6 6 0 1.044334 1.207680 0.248465 7 1 0 0.883507 1.276098 1.307679 8 1 0 1.342169 2.128116 -0.220338 9 6 0 -1.044338 -1.207649 -0.248372 10 1 0 -0.883451 -1.276179 -1.307586 11 1 0 -1.342089 -2.128081 0.220495 12 6 0 -1.429796 -0.000055 0.305674 13 1 0 -1.795332 -0.000053 1.317633 14 6 0 -1.044439 1.207581 -0.248444 15 1 0 -0.883364 1.276073 -1.307629 16 1 0 -1.342267 2.128041 0.220325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073562 0.000000 3 H 1.075028 1.808648 0.000000 4 C 1.383425 2.128322 2.131566 0.000000 5 H 2.115337 3.058107 2.436750 1.075954 0.000000 6 C 2.415293 2.705028 3.381653 1.383468 2.115372 7 H 2.704979 2.552294 3.759512 2.128282 3.058063 8 H 3.381624 3.759546 4.256126 2.131570 2.436748 9 C 2.147056 2.478313 2.558061 2.753739 3.265789 10 H 2.478409 3.156097 2.619354 2.825532 2.967244 11 H 2.558066 2.619257 2.720339 3.533986 4.091220 12 C 2.753811 2.825506 3.534034 2.924191 3.610562 13 H 3.265891 2.967257 4.091297 3.610599 4.453880 14 C 3.231641 3.508146 4.101617 2.753747 3.265738 15 H 3.508034 4.058933 4.209856 2.825377 2.967015 16 H 4.101694 4.210082 5.051240 3.534008 4.091147 6 7 8 9 10 6 C 0.000000 7 H 1.073536 0.000000 8 H 1.075028 1.808629 0.000000 9 C 3.231596 3.508117 4.101650 0.000000 10 H 3.508163 4.059048 4.210073 1.073553 0.000000 11 H 4.101598 4.209951 5.051217 1.075029 1.808623 12 C 2.753765 2.825590 3.534062 1.383412 2.128284 13 H 3.265798 2.967295 4.091255 2.115337 3.058071 14 C 2.147066 2.478545 2.558138 2.415230 2.704952 15 H 2.478332 3.156212 2.619385 2.704961 2.552252 16 H 2.558070 2.619583 2.720364 3.381607 3.759487 11 12 13 14 15 11 H 0.000000 12 C 2.131535 0.000000 13 H 2.436729 1.075954 0.000000 14 C 3.381588 1.383449 2.115375 0.000000 15 H 3.759502 2.128341 3.058134 1.073551 0.000000 16 H 4.256123 2.131605 2.436829 1.075032 1.808615 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 1.042992 -1.207638 0.254343 2 1 0 0.875918 -1.276209 1.312606 3 1 0 1.343439 -2.128046 -0.212846 4 6 0 1.431501 0.000019 -0.297465 5 1 0 1.802782 0.000067 -1.307330 6 6 0 1.042920 1.207655 0.254443 7 1 0 0.876024 1.276085 1.312717 8 1 0 1.343462 2.128080 -0.212650 9 6 0 -1.042933 -1.207622 -0.254347 10 1 0 -0.875977 -1.276163 -1.312621 11 1 0 -1.343392 -2.128043 0.212810 12 6 0 -1.431530 -0.000014 0.297471 13 1 0 -1.802862 0.000005 1.307318 14 6 0 -1.042969 1.207608 -0.254435 15 1 0 -0.875822 1.276089 -1.312680 16 1 0 -1.343457 2.128080 0.212612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689481 3.7681830 2.3709763 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 228.8588426557 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 read-write file: 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) 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 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) = -231.617167137 A.U. after 10 cycles Convg = 0.5756D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007916724 -0.000033859 -0.001844111 2 1 -0.000191198 0.000018682 -0.000250535 3 1 -0.000286953 0.000124940 0.000041245 4 6 -0.000222654 0.000016488 -0.000015414 5 1 -0.000010155 -0.000000124 -0.000009178 6 6 -0.007899442 0.000006878 -0.001875444 7 1 -0.000210188 -0.000011706 -0.000231985 8 1 -0.000293212 -0.000121868 0.000040162 9 6 0.007897335 -0.000056200 0.001842917 10 1 0.000202992 0.000017586 0.000244413 11 1 0.000290109 0.000122849 -0.000040475 12 6 0.000222778 0.000019582 0.000018754 13 1 0.000011097 0.000002884 0.000008311 14 6 0.007929840 0.000045231 0.001868812 15 1 0.000190744 -0.000022289 0.000241359 16 1 0.000285632 -0.000129076 -0.000038832 ------------------------------------------------------------------- Cartesian Forces: Max 0.007929840 RMS 0.002349809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002393798 RMS 0.000764515 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04070 0.00537 0.00957 0.01018 0.01188 Eigenvalues --- 0.01602 0.02186 0.02264 0.02538 0.02776 Eigenvalues --- 0.02886 0.03082 0.03644 0.03673 0.03780 Eigenvalues --- 0.04136 0.08747 0.11209 0.11972 0.12371 Eigenvalues --- 0.12427 0.12448 0.13200 0.13202 0.15951 Eigenvalues --- 0.15960 0.17935 0.21641 0.32387 0.36057 Eigenvalues --- 0.36460 0.36987 0.37123 0.38094 0.38807 Eigenvalues --- 0.39048 0.39454 0.39938 0.40519 0.49163 Eigenvalues --- 0.52029 0.525141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00889 0.01233 0.12647 -0.37640 -0.10112 R6 R7 R8 R9 R10 1 -0.20765 -0.14089 -0.10108 0.04837 -0.20768 R11 R12 R13 R14 R15 1 0.00000 -0.12652 -0.14085 0.04838 0.14081 R16 R17 R18 R19 R20 1 -0.04836 -0.00891 -0.01234 0.14086 0.37642 R21 R22 R23 R24 R25 1 0.10114 0.20764 -0.04831 0.10119 0.20765 R26 R27 R28 R29 R30 1 0.00890 0.01233 0.12646 0.00000 -0.12650 R31 R32 A1 A2 A3 1 -0.00890 -0.01233 -0.01432 -0.05848 -0.05272 A4 A5 A6 A7 A8 1 -0.01965 0.00000 0.01965 0.05851 0.05274 A9 A10 A11 A12 A13 1 0.01436 -0.01435 -0.05850 -0.05273 -0.01965 A14 A15 A16 A17 A18 1 0.00001 0.01965 0.05850 0.05272 0.01432 D1 D2 D3 D4 D5 1 -0.11915 -0.11595 0.16113 0.16433 -0.11592 D6 D7 D8 D9 D10 1 0.16434 -0.11915 0.16111 -0.11916 -0.11593 D11 D12 D13 D14 D15 1 0.16110 0.16433 -0.11594 0.16436 -0.11914 D16 1 0.16116 RFO step: Lambda0=1.318765930D-11 Lambda=-3.34583509D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.01661845 RMS(Int)= 0.00012990 Iteration 2 RMS(Cart)= 0.00009778 RMS(Int)= 0.00008584 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02874 0.00039 0.00000 0.00077 0.00076 2.02950 R2 2.03151 0.00037 0.00000 0.00101 0.00101 2.03251 R3 2.61429 0.00079 0.00000 0.00388 0.00384 2.61814 R4 4.05735 -0.00239 0.00000 -0.09796 -0.09804 3.95930 R5 4.68351 -0.00104 0.00000 -0.06626 -0.06629 4.61722 R6 4.83404 -0.00102 0.00000 -0.07710 -0.07709 4.75695 R7 5.20395 -0.00118 0.00000 -0.06081 -0.06082 5.14313 R8 4.68333 -0.00104 0.00000 -0.06617 -0.06620 4.61713 R9 5.33943 -0.00033 0.00000 -0.03826 -0.03818 5.30125 R10 4.83403 -0.00102 0.00000 -0.07709 -0.07709 4.75695 R11 2.03326 0.00001 0.00000 -0.00007 -0.00007 2.03319 R12 2.61438 0.00078 0.00000 0.00383 0.00380 2.61818 R13 5.20381 -0.00117 0.00000 -0.06074 -0.06075 5.14307 R14 5.33948 -0.00033 0.00000 -0.03827 -0.03820 5.30129 R15 5.20383 -0.00118 0.00000 -0.06075 -0.06075 5.14307 R16 5.33919 -0.00033 0.00000 -0.03815 -0.03807 5.30112 R17 2.02869 0.00042 0.00000 0.00079 0.00079 2.02948 R18 2.03151 0.00037 0.00000 0.00101 0.00101 2.03251 R19 5.20386 -0.00118 0.00000 -0.06076 -0.06076 5.14310 R20 4.05737 -0.00239 0.00000 -0.09796 -0.09804 3.95932 R21 4.68337 -0.00105 0.00000 -0.06620 -0.06623 4.61714 R22 4.83405 -0.00102 0.00000 -0.07709 -0.07708 4.75697 R23 5.33959 -0.00033 0.00000 -0.03833 -0.03826 5.30133 R24 4.68377 -0.00105 0.00000 -0.06640 -0.06642 4.61735 R25 4.83418 -0.00102 0.00000 -0.07716 -0.07715 4.75703 R26 2.02872 0.00040 0.00000 0.00078 0.00077 2.02949 R27 2.03151 0.00037 0.00000 0.00101 0.00100 2.03251 R28 2.61427 0.00081 0.00000 0.00389 0.00385 2.61812 R29 2.03326 0.00000 0.00000 -0.00007 -0.00007 2.03319 R30 2.61434 0.00079 0.00000 0.00385 0.00382 2.61816 R31 2.02872 0.00040 0.00000 0.00078 0.00077 2.02949 R32 2.03152 0.00036 0.00000 0.00100 0.00100 2.03252 A1 2.00116 -0.00003 0.00000 -0.00559 -0.00575 1.99540 A2 2.08593 -0.00024 0.00000 -0.00424 -0.00442 2.08150 A3 2.08928 -0.00034 0.00000 -0.00485 -0.00499 2.08429 A4 2.06158 0.00000 0.00000 0.00048 0.00042 2.06200 A5 2.12234 -0.00009 0.00000 -0.00699 -0.00712 2.11522 A6 2.06157 0.00000 0.00000 0.00048 0.00042 2.06199 A7 2.08583 -0.00023 0.00000 -0.00419 -0.00437 2.08146 A8 2.08922 -0.00034 0.00000 -0.00482 -0.00496 2.08426 A9 2.00116 -0.00003 0.00000 -0.00559 -0.00576 1.99541 A10 2.00113 -0.00003 0.00000 -0.00558 -0.00574 1.99539 A11 2.08590 -0.00024 0.00000 -0.00422 -0.00441 2.08149 A12 2.08925 -0.00034 0.00000 -0.00484 -0.00498 2.08427 A13 2.06160 0.00000 0.00000 0.00047 0.00041 2.06201 A14 2.12228 -0.00009 0.00000 -0.00696 -0.00710 2.11519 A15 2.06161 0.00000 0.00000 0.00046 0.00041 2.06201 A16 2.08594 -0.00025 0.00000 -0.00425 -0.00443 2.08151 A17 2.08930 -0.00034 0.00000 -0.00486 -0.00500 2.08430 A18 2.00111 -0.00002 0.00000 -0.00556 -0.00573 1.99538 D1 2.90826 -0.00067 0.00000 -0.01571 -0.01566 2.89261 D2 -0.53041 -0.00101 0.00000 -0.03875 -0.03865 -0.56906 D3 0.27213 0.00068 0.00000 0.01817 0.01810 0.29024 D4 3.11665 0.00034 0.00000 -0.00487 -0.00489 3.11176 D5 0.53058 0.00101 0.00000 0.03866 0.03856 0.56914 D6 -3.11679 -0.00034 0.00000 0.00495 0.00497 -3.11182 D7 -2.90809 0.00067 0.00000 0.01562 0.01557 -2.89253 D8 -0.27228 -0.00068 0.00000 -0.01809 -0.01803 -0.29030 D9 2.90808 -0.00066 0.00000 -0.01563 -0.01557 2.89251 D10 -0.53058 -0.00100 0.00000 -0.03866 -0.03856 -0.56914 D11 0.27216 0.00068 0.00000 0.01814 0.01808 0.29025 D12 3.11669 0.00034 0.00000 -0.00489 -0.00491 3.11178 D13 0.53038 0.00102 0.00000 0.03875 0.03865 0.56903 D14 -3.11671 -0.00034 0.00000 0.00490 0.00491 -3.11180 D15 -2.90829 0.00067 0.00000 0.01572 0.01566 -2.89262 D16 -0.27219 -0.00068 0.00000 -0.01814 -0.01808 -0.29027 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.048076 0.001800 NO RMS Displacement 0.016637 0.001200 NO Predicted change in Energy=-1.401752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019029 -1.206971 0.243143 2 1 0 0.870395 -1.276830 1.304477 3 1 0 1.324131 -2.126973 -0.223051 4 6 0 1.419531 0.000048 -0.306583 5 1 0 1.786979 0.000090 -1.317811 6 6 0 1.018934 1.207025 0.243217 7 1 0 0.870380 1.276789 1.304556 8 1 0 1.324034 2.127061 -0.222914 9 6 0 -1.018923 -1.207012 -0.243176 10 1 0 -0.870345 -1.276830 -1.304516 11 1 0 -1.323982 -2.127048 0.222983 12 6 0 -1.419531 -0.000051 0.306581 13 1 0 -1.787007 -0.000063 1.317799 14 6 0 -1.019006 1.206950 -0.243193 15 1 0 -0.870326 1.276760 -1.304518 16 1 0 -1.324131 2.126986 0.222925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073966 0.000000 3 H 1.075560 1.806091 0.000000 4 C 1.385458 2.127788 2.130798 0.000000 5 H 2.117385 3.057294 2.436622 1.075919 0.000000 6 C 2.413996 2.705157 3.380251 1.385479 2.117403 7 H 2.705135 2.553619 3.758333 2.127769 3.057274 8 H 3.380237 3.758349 4.254035 2.130800 2.436622 9 C 2.095174 2.443282 2.517267 2.721593 3.238059 10 H 2.443330 3.136403 2.589987 2.805320 2.948232 11 H 2.517270 2.589940 2.685414 3.511672 4.071467 12 C 2.721627 2.805302 3.511693 2.904521 3.594490 13 H 3.238109 2.948236 4.071504 3.594510 4.440700 14 C 3.196423 3.483430 4.075014 2.721598 3.238034 15 H 3.483366 4.044477 4.191732 2.805230 2.948107 16 H 4.075055 4.191857 5.030741 3.511684 4.071432 6 7 8 9 10 6 C 0.000000 7 H 1.073953 0.000000 8 H 1.075560 1.806081 0.000000 9 C 3.196406 3.483418 4.075034 0.000000 10 H 3.483445 4.044545 4.191854 1.073962 0.000000 11 H 4.075010 4.191792 5.030731 1.075561 1.806076 12 C 2.721610 2.805345 3.511711 1.385451 2.127770 13 H 3.238070 2.948259 4.071490 2.117386 3.057277 14 C 2.095183 2.443395 2.517310 2.413962 2.705119 15 H 2.443287 3.136451 2.589999 2.705117 2.553590 16 H 2.517279 2.590104 2.685433 3.380229 3.758319 11 12 13 14 15 11 H 0.000000 12 C 2.130782 0.000000 13 H 2.436612 1.075918 0.000000 14 C 3.380218 1.385469 2.117405 0.000000 15 H 3.758321 2.127796 3.057308 1.073960 0.000000 16 H 4.254034 2.130818 2.436666 1.075562 1.806074 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 1.016010 -1.207006 0.255258 2 1 0 0.854764 -1.276848 1.314751 3 1 0 1.326598 -2.127026 -0.207266 4 6 0 1.423069 -0.000009 -0.289679 5 1 0 1.802516 0.000008 -1.296466 6 6 0 1.016011 1.206990 0.255306 7 1 0 0.854849 1.276771 1.314803 8 1 0 1.326668 2.127009 -0.207172 9 6 0 -1.016014 -1.206972 -0.255260 10 1 0 -0.854829 -1.276806 -1.314758 11 1 0 -1.326632 -2.126990 0.207248 12 6 0 -1.423083 0.000011 0.289683 13 1 0 -1.802558 0.000024 1.296460 14 6 0 -1.016001 1.206991 -0.255302 15 1 0 -0.854709 1.276784 -1.314785 16 1 0 -1.326611 2.127043 0.207145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779838 3.8751938 2.4123533 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 230.0420761723 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 read-write file: 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) 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 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) = -231.618534727 A.U. after 10 cycles Convg = 0.4950D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004907713 -0.000185127 -0.001046326 2 1 -0.000188374 0.000004837 -0.000269480 3 1 -0.000301914 0.000146475 0.000059418 4 6 -0.000061036 0.000008908 -0.000169562 5 1 -0.000010099 0.000000004 -0.000014093 6 6 -0.004898146 0.000171154 -0.001061612 7 1 -0.000197848 -0.000001682 -0.000260602 8 1 -0.000305207 -0.000145203 0.000058772 9 6 0.004898148 -0.000196700 0.001045858 10 1 0.000194427 0.000004678 0.000266458 11 1 0.000303464 0.000145487 -0.000058802 12 6 0.000060969 0.000010336 0.000171187 13 1 0.000010648 0.000001521 0.000013686 14 6 0.004913455 0.000190208 0.001058125 15 1 0.000187743 -0.000006436 0.000264868 16 1 0.000301482 -0.000148461 -0.000057894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913455 RMS 0.001455934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001489458 RMS 0.000479444 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04069 0.00634 0.00957 0.01018 0.01188 Eigenvalues --- 0.01600 0.02185 0.02264 0.02537 0.02775 Eigenvalues --- 0.02884 0.03081 0.03644 0.03670 0.03779 Eigenvalues --- 0.04137 0.08742 0.11203 0.11961 0.12368 Eigenvalues --- 0.12419 0.12443 0.13187 0.13195 0.15945 Eigenvalues --- 0.15954 0.17933 0.21644 0.32381 0.36052 Eigenvalues --- 0.36450 0.36988 0.37111 0.38090 0.38806 Eigenvalues --- 0.39048 0.39452 0.39931 0.40517 0.49159 Eigenvalues --- 0.52072 0.525071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00886 0.01209 0.12653 -0.37727 -0.10108 R6 R7 R8 R9 R10 1 -0.20726 -0.14115 -0.10105 0.04832 -0.20729 R11 R12 R13 R14 R15 1 0.00000 -0.12659 -0.14111 0.04832 0.14106 R16 R17 R18 R19 R20 1 -0.04832 -0.00888 -0.01210 0.14110 0.37728 R21 R22 R23 R24 R25 1 0.10109 0.20722 -0.04827 0.10114 0.20724 R26 R27 R28 R29 R30 1 0.00887 0.01209 0.12652 0.00000 -0.12656 R31 R32 A1 A2 A3 1 -0.00887 -0.01208 -0.01759 -0.06136 -0.05541 A4 A5 A6 A7 A8 1 -0.01957 0.00000 0.01957 0.06137 0.05542 A9 A10 A11 A12 A13 1 0.01761 -0.01760 -0.06136 -0.05541 -0.01957 A14 A15 A16 A17 A18 1 0.00001 0.01957 0.06138 0.05541 0.01758 D1 D2 D3 D4 D5 1 -0.11858 -0.11512 0.16003 0.16348 -0.11509 D6 D7 D8 D9 D10 1 0.16349 -0.11858 0.16000 -0.11859 -0.11511 D11 D12 D13 D14 D15 1 0.15999 0.16347 -0.11511 0.16351 -0.11857 D16 1 0.16005 RFO step: Lambda0=6.221897997D-13 Lambda=-1.49488733D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.01692366 RMS(Int)= 0.00012870 Iteration 2 RMS(Cart)= 0.00009948 RMS(Int)= 0.00007927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 0.00017 0.00000 0.00046 0.00045 2.02995 R2 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R3 2.61814 0.00061 0.00000 0.00432 0.00428 2.62242 R4 3.95930 -0.00149 0.00000 -0.09717 -0.09725 3.86205 R5 4.61722 -0.00069 0.00000 -0.06713 -0.06716 4.55006 R6 4.75695 -0.00073 0.00000 -0.07864 -0.07863 4.67832 R7 5.14313 -0.00068 0.00000 -0.05928 -0.05929 5.08384 R8 4.61713 -0.00069 0.00000 -0.06707 -0.06710 4.55003 R9 5.30125 -0.00022 0.00000 -0.03859 -0.03851 5.26274 R10 4.75695 -0.00073 0.00000 -0.07863 -0.07863 4.67832 R11 2.03319 0.00001 0.00000 -0.00008 -0.00008 2.03311 R12 2.61818 0.00060 0.00000 0.00429 0.00425 2.62243 R13 5.14307 -0.00067 0.00000 -0.05924 -0.05924 5.08383 R14 5.30129 -0.00022 0.00000 -0.03861 -0.03853 5.26275 R15 5.14307 -0.00068 0.00000 -0.05924 -0.05925 5.08383 R16 5.30112 -0.00021 0.00000 -0.03850 -0.03842 5.26270 R17 2.02948 0.00019 0.00000 0.00048 0.00047 2.02995 R18 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R19 5.14310 -0.00068 0.00000 -0.05926 -0.05926 5.08383 R20 3.95932 -0.00149 0.00000 -0.09718 -0.09726 3.86206 R21 4.61714 -0.00069 0.00000 -0.06708 -0.06711 4.55003 R22 4.75697 -0.00073 0.00000 -0.07865 -0.07864 4.67832 R23 5.30133 -0.00022 0.00000 -0.03865 -0.03857 5.26276 R24 4.61735 -0.00069 0.00000 -0.06723 -0.06726 4.55009 R25 4.75703 -0.00073 0.00000 -0.07869 -0.07869 4.67834 R26 2.02949 0.00018 0.00000 0.00046 0.00046 2.02995 R27 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R28 2.61812 0.00062 0.00000 0.00433 0.00429 2.62241 R29 2.03319 0.00001 0.00000 -0.00008 -0.00008 2.03311 R30 2.61816 0.00060 0.00000 0.00430 0.00427 2.62242 R31 2.02949 0.00018 0.00000 0.00047 0.00046 2.02995 R32 2.03252 0.00018 0.00000 0.00068 0.00067 2.03319 A1 1.99540 -0.00005 0.00000 -0.00570 -0.00584 1.98957 A2 2.08150 -0.00013 0.00000 -0.00433 -0.00450 2.07701 A3 2.08429 -0.00020 0.00000 -0.00460 -0.00472 2.07956 A4 2.06200 0.00002 0.00000 0.00059 0.00053 2.06252 A5 2.11522 -0.00010 0.00000 -0.00781 -0.00795 2.10726 A6 2.06199 0.00002 0.00000 0.00059 0.00053 2.06252 A7 2.08146 -0.00013 0.00000 -0.00430 -0.00446 2.07700 A8 2.08426 -0.00020 0.00000 -0.00458 -0.00470 2.07956 A9 1.99541 -0.00005 0.00000 -0.00570 -0.00584 1.98957 A10 1.99539 -0.00005 0.00000 -0.00568 -0.00582 1.98956 A11 2.08149 -0.00013 0.00000 -0.00432 -0.00448 2.07700 A12 2.08427 -0.00020 0.00000 -0.00459 -0.00471 2.07956 A13 2.06201 0.00002 0.00000 0.00058 0.00052 2.06253 A14 2.11519 -0.00010 0.00000 -0.00780 -0.00793 2.10726 A15 2.06201 0.00002 0.00000 0.00058 0.00052 2.06253 A16 2.08151 -0.00014 0.00000 -0.00433 -0.00450 2.07701 A17 2.08430 -0.00020 0.00000 -0.00461 -0.00473 2.07957 A18 1.99538 -0.00004 0.00000 -0.00568 -0.00582 1.98956 D1 2.89261 -0.00038 0.00000 -0.01450 -0.01445 2.87816 D2 -0.56906 -0.00058 0.00000 -0.03780 -0.03770 -0.60675 D3 0.29024 0.00040 0.00000 0.01697 0.01691 0.30715 D4 3.11176 0.00020 0.00000 -0.00633 -0.00634 3.10542 D5 0.56914 0.00058 0.00000 0.03774 0.03764 0.60677 D6 -3.11182 -0.00020 0.00000 0.00638 0.00638 -3.10544 D7 -2.89253 0.00038 0.00000 0.01444 0.01439 -2.87814 D8 -0.29030 -0.00040 0.00000 -0.01692 -0.01686 -0.30717 D9 2.89251 -0.00038 0.00000 -0.01443 -0.01438 2.87813 D10 -0.56914 -0.00058 0.00000 -0.03774 -0.03763 -0.60678 D11 0.29025 0.00040 0.00000 0.01697 0.01690 0.30715 D12 3.11178 0.00020 0.00000 -0.00634 -0.00635 3.10543 D13 0.56903 0.00058 0.00000 0.03782 0.03771 0.60674 D14 -3.11180 -0.00020 0.00000 0.00635 0.00636 -3.10544 D15 -2.89262 0.00038 0.00000 0.01451 0.01446 -2.87817 D16 -0.29027 -0.00040 0.00000 -0.01695 -0.01689 -0.30716 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.047643 0.001800 NO RMS Displacement 0.016946 0.001200 NO Predicted change in Energy=-7.481127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993817 -1.206225 0.237901 2 1 0 0.856723 -1.277392 1.300942 3 1 0 1.304703 -2.126026 -0.225689 4 6 0 1.409891 0.000040 -0.307612 5 1 0 1.779157 0.000068 -1.318131 6 6 0 0.993745 1.206268 0.237943 7 1 0 0.856667 1.277385 1.300987 8 1 0 1.304594 2.126100 -0.225612 9 6 0 -0.993727 -1.206270 -0.237939 10 1 0 -0.856646 -1.277401 -1.300983 11 1 0 -1.304565 -2.126101 0.225624 12 6 0 -1.409875 -0.000047 0.307606 13 1 0 -1.779149 -0.000068 1.318122 14 6 0 -0.993796 1.206213 -0.237922 15 1 0 -0.856686 1.277363 -1.300961 16 1 0 -1.304689 2.126025 0.225643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074205 0.000000 3 H 1.075919 1.803183 0.000000 4 C 1.387724 2.127269 2.130243 0.000000 5 H 2.119702 3.056523 2.436968 1.075875 0.000000 6 C 2.412493 2.705053 3.378733 1.387730 2.119707 7 H 2.705047 2.554777 3.756951 2.127265 3.056518 8 H 3.378729 3.756955 4.252126 2.130244 2.436969 9 C 2.043711 2.407774 2.475658 2.690244 3.211067 10 H 2.407788 3.115389 2.558877 2.784929 2.929109 11 H 2.475659 2.558864 2.648011 3.488995 4.051310 12 C 2.690253 2.784922 3.489001 2.886100 3.579517 13 H 3.211080 2.929108 4.051320 3.579523 4.428473 14 C 3.161782 3.458441 4.048094 2.690245 3.211060 15 H 3.458420 4.028951 4.172634 2.784900 2.929069 16 H 4.048107 4.172675 5.009248 3.488999 4.051301 6 7 8 9 10 6 C 0.000000 7 H 1.074201 0.000000 8 H 1.075919 1.803180 0.000000 9 C 3.161779 3.458438 4.048100 0.000000 10 H 3.458447 4.028973 4.172673 1.074204 0.000000 11 H 4.048094 4.172655 5.009245 1.075919 1.803178 12 C 2.690249 2.784933 3.489006 1.387721 2.127264 13 H 3.211071 2.929114 4.051318 2.119702 3.056518 14 C 2.043715 2.407804 2.475670 2.412482 2.705041 15 H 2.407774 3.115399 2.558879 2.705038 2.554765 16 H 2.475662 2.558909 2.648017 3.378726 3.756945 11 12 13 14 15 11 H 0.000000 12 C 2.130239 0.000000 13 H 2.436965 1.075875 0.000000 14 C 3.378723 1.387726 2.119708 0.000000 15 H 3.756944 2.127271 3.056527 1.074203 0.000000 16 H 4.252126 2.130250 2.436984 1.075919 1.803178 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 0.989186 -1.206255 0.256287 2 1 0 0.832420 -1.277404 1.316608 3 1 0 1.308572 -2.126073 -0.201453 4 6 0 1.415337 -0.000011 -0.281438 5 1 0 1.803259 -0.000009 -1.284944 6 6 0 0.989202 1.206238 0.256301 7 1 0 0.832458 1.277373 1.316622 8 1 0 1.308618 2.126053 -0.201428 9 6 0 -0.989203 -1.206232 -0.256288 10 1 0 -0.832456 -1.277382 -1.316610 11 1 0 -1.308609 -2.126047 0.201448 12 6 0 -1.415341 0.000012 0.281441 13 1 0 -1.803270 0.000017 1.284943 14 6 0 -0.989184 1.206250 -0.256300 15 1 0 -0.832403 1.277383 -1.316617 16 1 0 -1.308576 2.126079 0.201416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877931 3.9847131 2.4538391 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 231.2481871733 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 read-write file: 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) 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 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) = -231.619242432 A.U. after 10 cycles Convg = 0.4235D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001702319 -0.000286676 -0.000229517 2 1 -0.000034227 -0.000015151 -0.000128736 3 1 -0.000110466 0.000089028 0.000055941 4 6 0.000189544 0.000002896 -0.000249331 5 1 -0.000002166 0.000000039 -0.000012181 6 6 -0.001699515 0.000282356 -0.000234012 7 1 -0.000036765 0.000015979 -0.000126157 8 1 -0.000111375 -0.000088733 0.000055768 9 6 0.001699745 -0.000290312 0.000229523 10 1 0.000035995 -0.000015048 0.000127801 11 1 0.000110905 0.000088750 -0.000055677 12 6 -0.000189827 0.000003234 0.000249770 13 1 0.000002363 0.000000502 0.000012067 14 6 0.001703871 0.000287935 0.000232705 15 1 0.000033884 0.000014753 0.000127373 16 1 0.000110354 -0.000089551 -0.000055338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703871 RMS 0.000509961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000535891 RMS 0.000183055 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04066 0.00750 0.00957 0.01018 0.01188 Eigenvalues --- 0.01598 0.02184 0.02264 0.02536 0.02774 Eigenvalues --- 0.02882 0.03080 0.03644 0.03666 0.03777 Eigenvalues --- 0.04137 0.08734 0.11191 0.11942 0.12363 Eigenvalues --- 0.12406 0.12436 0.13162 0.13187 0.15935 Eigenvalues --- 0.15946 0.17928 0.21644 0.32372 0.36045 Eigenvalues --- 0.36435 0.36991 0.37094 0.38083 0.38804 Eigenvalues --- 0.39048 0.39448 0.39921 0.40513 0.49151 Eigenvalues --- 0.52120 0.524941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00883 0.01184 0.12658 -0.37813 -0.10106 R6 R7 R8 R9 R10 1 -0.20686 -0.14143 -0.10102 0.04827 -0.20689 R11 R12 R13 R14 R15 1 0.00000 -0.12663 -0.14140 0.04828 0.14135 R16 R17 R18 R19 R20 1 -0.04828 -0.00884 -0.01184 0.14139 0.37813 R21 R22 R23 R24 R25 1 0.10106 0.20682 -0.04822 0.10111 0.20684 R26 R27 R28 R29 R30 1 0.00883 0.01184 0.12657 0.00000 -0.12661 R31 R32 A1 A2 A3 1 -0.00883 -0.01183 -0.02065 -0.06405 -0.05788 A4 A5 A6 A7 A8 1 -0.01948 0.00000 0.01948 0.06404 0.05788 A9 A10 A11 A12 A13 1 0.02066 -0.02066 -0.06404 -0.05788 -0.01948 A14 A15 A16 A17 A18 1 0.00001 0.01948 0.06407 0.05788 0.02064 D1 D2 D3 D4 D5 1 -0.11800 -0.11429 0.15891 0.16263 -0.11426 D6 D7 D8 D9 D10 1 0.16264 -0.11801 0.15889 -0.11802 -0.11427 D11 D12 D13 D14 D15 1 0.15888 0.16262 -0.11427 0.16265 -0.11799 D16 1 0.15894 RFO step: Lambda0=4.594102876D-13 Lambda=-1.71692927D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00816822 RMS(Int)= 0.00003446 Iteration 2 RMS(Cart)= 0.00002682 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00001 0.00000 0.00008 0.00007 2.03003 R2 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R3 2.62242 0.00040 0.00000 0.00279 0.00278 2.62520 R4 3.86205 -0.00054 0.00000 -0.04769 -0.04771 3.81434 R5 4.55006 -0.00023 0.00000 -0.03229 -0.03230 4.51776 R6 4.67832 -0.00028 0.00000 -0.03841 -0.03841 4.63991 R7 5.08384 -0.00017 0.00000 -0.02811 -0.02811 5.05573 R8 4.55003 -0.00023 0.00000 -0.03226 -0.03227 4.51777 R9 5.26274 -0.00004 0.00000 -0.01739 -0.01737 5.24537 R10 4.67832 -0.00028 0.00000 -0.03841 -0.03841 4.63991 R11 2.03311 0.00001 0.00000 -0.00005 -0.00005 2.03306 R12 2.62243 0.00040 0.00000 0.00278 0.00277 2.62520 R13 5.08383 -0.00017 0.00000 -0.02809 -0.02810 5.05573 R14 5.26275 -0.00004 0.00000 -0.01740 -0.01738 5.24537 R15 5.08383 -0.00017 0.00000 -0.02809 -0.02810 5.05573 R16 5.26270 -0.00003 0.00000 -0.01734 -0.01732 5.24538 R17 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 R18 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R19 5.08383 -0.00017 0.00000 -0.02810 -0.02810 5.05573 R20 3.86206 -0.00054 0.00000 -0.04770 -0.04772 3.81434 R21 4.55003 -0.00023 0.00000 -0.03226 -0.03227 4.51777 R22 4.67832 -0.00028 0.00000 -0.03842 -0.03842 4.63991 R23 5.26276 -0.00004 0.00000 -0.01741 -0.01739 5.24537 R24 4.55009 -0.00023 0.00000 -0.03232 -0.03233 4.51776 R25 4.67834 -0.00028 0.00000 -0.03843 -0.03843 4.63991 R26 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 R27 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R28 2.62241 0.00040 0.00000 0.00279 0.00278 2.62520 R29 2.03311 0.00001 0.00000 -0.00005 -0.00005 2.03306 R30 2.62242 0.00040 0.00000 0.00278 0.00277 2.62520 R31 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 R32 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 A1 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 A2 2.07701 -0.00004 0.00000 -0.00235 -0.00240 2.07461 A3 2.07956 -0.00008 0.00000 -0.00253 -0.00257 2.07700 A4 2.06252 0.00002 0.00000 0.00032 0.00030 2.06283 A5 2.10726 -0.00005 0.00000 -0.00433 -0.00436 2.10290 A6 2.06252 0.00002 0.00000 0.00032 0.00030 2.06283 A7 2.07700 -0.00004 0.00000 -0.00234 -0.00239 2.07461 A8 2.07956 -0.00008 0.00000 -0.00253 -0.00256 2.07700 A9 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 A10 1.98956 -0.00002 0.00000 -0.00311 -0.00315 1.98641 A11 2.07700 -0.00004 0.00000 -0.00235 -0.00240 2.07461 A12 2.07956 -0.00007 0.00000 -0.00253 -0.00256 2.07700 A13 2.06253 0.00002 0.00000 0.00032 0.00030 2.06283 A14 2.10726 -0.00005 0.00000 -0.00432 -0.00436 2.10290 A15 2.06253 0.00002 0.00000 0.00031 0.00030 2.06283 A16 2.07701 -0.00005 0.00000 -0.00236 -0.00240 2.07461 A17 2.07957 -0.00008 0.00000 -0.00254 -0.00257 2.07700 A18 1.98956 -0.00002 0.00000 -0.00311 -0.00315 1.98641 D1 2.87816 -0.00014 0.00000 -0.00740 -0.00739 2.87077 D2 -0.60675 -0.00016 0.00000 -0.01934 -0.01931 -0.62607 D3 0.30715 0.00014 0.00000 0.00877 0.00876 0.31591 D4 3.10542 0.00012 0.00000 -0.00317 -0.00317 3.10226 D5 0.60677 0.00016 0.00000 0.01932 0.01929 0.62606 D6 -3.10544 -0.00012 0.00000 0.00319 0.00319 -3.10225 D7 -2.87814 0.00014 0.00000 0.00738 0.00737 -2.87077 D8 -0.30717 -0.00014 0.00000 -0.00875 -0.00874 -0.31590 D9 2.87813 -0.00013 0.00000 -0.00737 -0.00736 2.87077 D10 -0.60678 -0.00016 0.00000 -0.01932 -0.01929 -0.62606 D11 0.30715 0.00014 0.00000 0.00877 0.00875 0.31591 D12 3.10543 0.00012 0.00000 -0.00317 -0.00317 3.10226 D13 0.60674 0.00016 0.00000 0.01935 0.01933 0.62607 D14 -3.10544 -0.00012 0.00000 0.00318 0.00318 -3.10226 D15 -2.87817 0.00014 0.00000 0.00741 0.00740 -2.87077 D16 -0.30716 -0.00014 0.00000 -0.00876 -0.00875 -0.31591 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.023390 0.001800 NO RMS Displacement 0.008174 0.001200 NO Predicted change in Energy=-8.766973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981440 -1.206002 0.235366 2 1 0 0.850414 -1.277887 1.299164 3 1 0 1.295264 -2.125612 -0.226832 4 6 0 1.405633 0.000037 -0.308134 5 1 0 1.775728 0.000058 -1.318322 6 6 0 0.981376 1.206040 0.235394 7 1 0 0.850345 1.277893 1.299194 8 1 0 1.295150 2.125678 -0.226782 9 6 0 -0.981355 -1.206048 -0.235405 10 1 0 -0.850325 -1.277900 -1.299205 11 1 0 -1.295129 -2.125687 0.226770 12 6 0 -1.405612 -0.000046 0.308124 13 1 0 -1.775707 -0.000068 1.318313 14 6 0 -0.981419 1.205993 -0.235375 15 1 0 -0.850395 1.277878 -1.299173 16 1 0 -1.295243 2.125603 0.226823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.076009 1.801442 0.000000 4 C 1.389195 2.127149 2.130064 0.000000 5 H 2.121184 3.056237 2.437349 1.075849 0.000000 6 C 2.412042 2.705300 3.378177 1.389195 2.121184 7 H 2.705300 2.555780 3.756402 2.127149 3.056237 8 H 3.378178 3.756402 4.251290 2.130065 2.437350 9 C 2.018461 2.390699 2.455333 2.675377 3.198267 10 H 2.390698 3.105484 2.544041 2.775732 2.920565 11 H 2.455333 2.544042 2.629808 3.478353 4.041815 12 C 2.675377 2.775733 3.478353 2.877999 3.572990 13 H 3.198266 2.920565 4.041815 3.572990 4.423182 14 C 3.145176 3.446750 4.035214 2.675378 3.198268 15 H 3.446750 4.021945 4.163834 2.775734 2.920567 16 H 4.035213 4.163833 4.998936 3.478354 4.041816 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076009 1.801442 0.000000 9 C 3.145176 3.446749 4.035213 0.000000 10 H 3.446749 4.021944 4.163832 1.074244 0.000000 11 H 4.035214 4.163833 4.998935 1.076009 1.801442 12 C 2.675377 2.775732 3.478353 1.389194 2.127149 13 H 3.198267 2.920565 4.041816 2.121184 3.056237 14 C 2.018462 2.390697 2.455333 2.412041 2.705299 15 H 2.390699 3.105483 2.544041 2.705299 2.555779 16 H 2.455334 2.544040 2.629809 3.378177 3.756401 11 12 13 14 15 11 H 0.000000 12 C 2.130064 0.000000 13 H 2.437349 1.075849 0.000000 14 C 3.378177 1.389194 2.121184 0.000000 15 H 3.756401 2.127149 3.056237 1.074244 0.000000 16 H 4.251289 2.130064 2.437350 1.076009 1.801442 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 0.976014 -1.206019 0.256800 2 1 0 0.821745 -1.277888 1.317477 3 1 0 1.299852 -2.125643 -0.198411 4 6 0 1.412028 0.000002 -0.277303 5 1 0 1.804135 0.000002 -1.279152 6 6 0 0.976011 1.206023 0.256800 7 1 0 0.821740 1.277892 1.317476 8 1 0 1.299844 2.125647 -0.198413 9 6 0 -0.976010 -1.206022 -0.256800 10 1 0 -0.821740 -1.277890 -1.317477 11 1 0 -1.299845 -2.125647 0.198410 12 6 0 -1.412027 -0.000003 0.277304 13 1 0 -1.804134 -0.000004 1.279153 14 6 0 -0.976015 1.206019 -0.256800 15 1 0 -0.821746 1.277888 -1.317477 16 1 0 -1.299852 2.125642 0.198412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918389 4.0386437 2.4736830 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 231.8245398650 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 read-write file: 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) 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 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) = -231.619321687 A.U. after 9 cycles Convg = 0.5953D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085355 -0.000128404 0.000086463 2 1 0.000031353 -0.000012776 0.000011241 3 1 0.000025572 0.000002985 0.000016204 4 6 0.000132249 0.000000216 -0.000113750 5 1 0.000003625 0.000000019 -0.000003502 6 6 0.000085218 0.000128249 0.000086370 7 1 0.000031517 0.000012759 0.000011265 8 1 0.000025655 -0.000003001 0.000016219 9 6 -0.000085180 -0.000128529 -0.000086410 10 1 -0.000031440 -0.000012752 -0.000011272 11 1 -0.000025597 0.000002999 -0.000016188 12 6 -0.000132377 0.000000076 0.000113781 13 1 -0.000003616 0.000000019 0.000003498 14 6 -0.000085393 0.000128270 -0.000086548 15 1 -0.000031346 0.000012793 -0.000011223 16 1 -0.000025594 -0.000002924 -0.000016146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132377 RMS 0.000063682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115084 RMS 0.000034766 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04065 0.00847 0.00957 0.01018 0.01188 Eigenvalues --- 0.01597 0.02184 0.02264 0.02535 0.02773 Eigenvalues --- 0.02881 0.03079 0.03644 0.03663 0.03776 Eigenvalues --- 0.04136 0.08729 0.11182 0.11930 0.12359 Eigenvalues --- 0.12397 0.12430 0.13146 0.13182 0.15928 Eigenvalues --- 0.15940 0.17926 0.21644 0.32366 0.36040 Eigenvalues --- 0.36425 0.36994 0.37082 0.38078 0.38803 Eigenvalues --- 0.39048 0.39446 0.39915 0.40510 0.49146 Eigenvalues --- 0.52171 0.524851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00881 0.01170 0.12661 -0.37854 -0.10105 R6 R7 R8 R9 R10 1 -0.20664 -0.14160 -0.10102 0.04824 -0.20668 R11 R12 R13 R14 R15 1 0.00000 -0.12666 -0.14157 0.04824 0.14152 R16 R17 R18 R19 R20 1 -0.04825 -0.00882 -0.01171 0.14155 0.37854 R21 R22 R23 R24 R25 1 0.10106 0.20661 -0.04819 0.10111 0.20662 R26 R27 R28 R29 R30 1 0.00881 0.01170 0.12660 0.00000 -0.12664 R31 R32 A1 A2 A3 1 -0.00882 -0.01169 -0.02224 -0.06544 -0.05915 A4 A5 A6 A7 A8 1 -0.01944 0.00000 0.01943 0.06543 0.05915 A9 A10 A11 A12 A13 1 0.02225 -0.02225 -0.06543 -0.05915 -0.01943 A14 A15 A16 A17 A18 1 0.00001 0.01943 0.06546 0.05915 0.02224 D1 D2 D3 D4 D5 1 -0.11770 -0.11385 0.15831 0.16216 -0.11382 D6 D7 D8 D9 D10 1 0.16217 -0.11770 0.15829 -0.11771 -0.11384 D11 D12 D13 D14 D15 1 0.15828 0.16216 -0.11384 0.16219 -0.11769 D16 1 0.15834 RFO step: Lambda0=1.831867991D-14 Lambda=-1.61202113D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081859 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.62520 0.00012 0.00000 0.00009 0.00009 2.62529 R4 3.81434 0.00001 0.00000 0.00386 0.00386 3.81820 R5 4.51776 0.00002 0.00000 0.00306 0.00306 4.52082 R6 4.63991 0.00001 0.00000 0.00354 0.00354 4.64345 R7 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R8 4.51777 0.00002 0.00000 0.00305 0.00305 4.52082 R9 5.24537 0.00004 0.00000 0.00223 0.00223 5.24760 R10 4.63991 0.00001 0.00000 0.00354 0.00354 4.64345 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R13 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R14 5.24537 0.00004 0.00000 0.00223 0.00223 5.24760 R15 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R16 5.24538 0.00004 0.00000 0.00222 0.00222 5.24760 R17 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R18 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R19 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R20 3.81434 0.00001 0.00000 0.00386 0.00386 3.81820 R21 4.51777 0.00002 0.00000 0.00305 0.00305 4.52082 R22 4.63991 0.00001 0.00000 0.00354 0.00354 4.64345 R23 5.24537 0.00004 0.00000 0.00223 0.00223 5.24760 R24 4.51776 0.00002 0.00000 0.00306 0.00306 4.52082 R25 4.63991 0.00001 0.00000 0.00354 0.00355 4.64345 R26 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R27 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R28 2.62520 0.00012 0.00000 0.00010 0.00010 2.62529 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62520 0.00012 0.00000 0.00009 0.00009 2.62529 R31 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R32 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A2 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A3 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A4 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A5 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A6 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A7 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A8 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A9 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A10 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A11 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A12 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A13 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A14 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A15 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A16 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A17 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A18 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 D1 2.87077 0.00000 0.00000 0.00027 0.00027 2.87104 D2 -0.62607 0.00003 0.00000 0.00107 0.00107 -0.62500 D3 0.31591 0.00000 0.00000 -0.00035 -0.00035 0.31556 D4 3.10226 0.00003 0.00000 0.00045 0.00045 3.10270 D5 0.62606 -0.00003 0.00000 -0.00107 -0.00107 0.62500 D6 -3.10225 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D7 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 D8 -0.31590 0.00000 0.00000 0.00035 0.00035 -0.31556 D9 2.87077 0.00000 0.00000 0.00027 0.00027 2.87104 D10 -0.62606 0.00003 0.00000 0.00107 0.00107 -0.62500 D11 0.31591 0.00000 0.00000 -0.00035 -0.00035 0.31556 D12 3.10226 0.00003 0.00000 0.00045 0.00045 3.10270 D13 0.62607 -0.00003 0.00000 -0.00107 -0.00107 0.62500 D14 -3.10226 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D15 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 D16 -0.31591 0.00000 0.00000 0.00035 0.00035 -0.31556 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-8.060109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982440 -1.206138 0.235579 2 1 0 0.851196 -1.278000 1.299343 3 1 0 1.296303 -2.125705 -0.226640 4 6 0 1.406152 0.000037 -0.308121 5 1 0 1.776210 0.000059 -1.318325 6 6 0 0.982376 1.206177 0.235607 7 1 0 0.851127 1.278006 1.299374 8 1 0 1.296189 2.125771 -0.226590 9 6 0 -0.982355 -1.206185 -0.235618 10 1 0 -0.851107 -1.278014 -1.299384 11 1 0 -1.296168 -2.125780 0.226579 12 6 0 -1.406132 -0.000046 0.308111 13 1 0 -1.776189 -0.000068 1.318315 14 6 0 -0.982420 1.206130 -0.235588 15 1 0 -0.851176 1.277991 -1.299353 16 1 0 -1.296282 2.125696 0.226631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.075992 1.801486 0.000000 4 C 1.389245 2.127274 2.130137 0.000000 5 H 2.121226 3.056349 2.437408 1.075850 0.000000 6 C 2.412315 2.705527 3.378411 1.389245 2.121226 7 H 2.705527 2.556005 3.756613 2.127275 3.056349 8 H 3.378411 3.756613 4.251476 2.130137 2.437408 9 C 2.020506 2.392315 2.457209 2.676788 3.199525 10 H 2.392315 3.106641 2.545727 2.776911 2.921750 11 H 2.457209 2.545727 2.631789 3.479588 4.042947 12 C 2.676788 2.776911 3.479588 2.879007 3.573877 13 H 3.199525 2.921750 4.042948 3.573876 4.423959 14 C 3.146698 3.448051 4.036555 2.676788 3.199525 15 H 3.448052 4.022981 4.165035 2.776911 2.921751 16 H 4.036555 4.165035 5.000136 3.479589 4.042948 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075992 1.801486 0.000000 9 C 3.146698 3.448052 4.036555 0.000000 10 H 3.448051 4.022981 4.165035 1.074237 0.000000 11 H 4.036555 4.165035 5.000136 1.075992 1.801486 12 C 2.676788 2.776911 3.479589 1.389245 2.127274 13 H 3.199525 2.921750 4.042948 2.121226 3.056349 14 C 2.020506 2.392315 2.457209 2.412315 2.705526 15 H 2.392315 3.106641 2.545727 2.705526 2.556005 16 H 2.457209 2.545727 2.631789 3.378410 3.756613 11 12 13 14 15 11 H 0.000000 12 C 2.130137 0.000000 13 H 2.437408 1.075850 0.000000 14 C 3.378410 1.389245 2.121226 0.000000 15 H 3.756613 2.127274 3.056349 1.074237 0.000000 16 H 4.251476 2.130137 2.437408 1.075992 1.801486 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 0.977081 -1.206158 0.256758 2 1 0 0.822894 -1.278002 1.317441 3 1 0 1.300827 -2.125738 -0.198565 4 6 0 1.412468 0.000000 -0.277679 5 1 0 1.804254 0.000000 -1.279656 6 6 0 0.977081 1.206158 0.256757 7 1 0 0.822893 1.278003 1.317441 8 1 0 1.300826 2.125738 -0.198566 9 6 0 -0.977081 -1.206158 -0.256758 10 1 0 -0.822893 -1.278002 -1.317441 11 1 0 -1.300827 -2.125738 0.198565 12 6 0 -1.412468 0.000000 0.277680 13 1 0 -1.804254 0.000000 1.279656 14 6 0 -0.977081 1.206158 -0.256757 15 1 0 -0.822894 1.278002 -1.317441 16 1 0 -1.300827 2.125738 0.198566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907913 4.0336431 2.4716600 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 231.7603326798 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 read-write file: 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) = -231.619322475 A.U. after 8 cycles Convg = 0.2056D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005730 -0.000015382 0.000003043 2 1 -0.000002838 -0.000001050 0.000002393 3 1 -0.000002577 -0.000001392 0.000000753 4 6 0.000009264 0.000000107 -0.000016804 5 1 0.000000660 0.000000003 -0.000000542 6 6 -0.000005732 0.000015306 0.000003039 7 1 -0.000002799 0.000001043 0.000002383 8 1 -0.000002560 0.000001368 0.000000758 9 6 0.000005783 -0.000015420 -0.000003043 10 1 0.000002817 -0.000001042 -0.000002395 11 1 0.000002568 -0.000001386 -0.000000742 12 6 -0.000009303 0.000000052 0.000016814 13 1 -0.000000660 0.000000002 0.000000546 14 6 0.000005700 0.000015337 -0.000003085 15 1 0.000002831 0.000001054 -0.000002380 16 1 0.000002576 0.000001398 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016814 RMS 0.000006369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017337 RMS 0.000004864 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04065 0.00888 0.00957 0.01018 0.01188 Eigenvalues --- 0.01597 0.02184 0.02264 0.02535 0.02773 Eigenvalues --- 0.02881 0.03079 0.03644 0.03664 0.03776 Eigenvalues --- 0.04136 0.08729 0.11181 0.11930 0.12359 Eigenvalues --- 0.12398 0.12431 0.13147 0.13182 0.15928 Eigenvalues --- 0.15940 0.17926 0.21642 0.32367 0.36040 Eigenvalues --- 0.36425 0.36991 0.37083 0.38078 0.38803 Eigenvalues --- 0.39048 0.39446 0.39915 0.40510 0.49146 Eigenvalues --- 0.52151 0.524861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00881 0.01170 0.12661 -0.37850 -0.10105 R6 R7 R8 R9 R10 1 -0.20664 -0.14159 -0.10101 0.04825 -0.20668 R11 R12 R13 R14 R15 1 0.00000 -0.12666 -0.14155 0.04825 0.14152 R16 R17 R18 R19 R20 1 -0.04824 -0.00883 -0.01171 0.14156 0.37852 R21 R22 R23 R24 R25 1 0.10108 0.20663 -0.04818 0.10112 0.20664 R26 R27 R28 R29 R30 1 0.00882 0.01171 0.12660 0.00000 -0.12664 R31 R32 A1 A2 A3 1 -0.00882 -0.01170 -0.02218 -0.06539 -0.05911 A4 A5 A6 A7 A8 1 -0.01944 0.00000 0.01944 0.06538 0.05910 A9 A10 A11 A12 A13 1 0.02219 -0.02219 -0.06538 -0.05910 -0.01944 A14 A15 A16 A17 A18 1 0.00001 0.01943 0.06541 0.05911 0.02218 D1 D2 D3 D4 D5 1 -0.11772 -0.11387 0.15834 0.16218 -0.11385 D6 D7 D8 D9 D10 1 0.16219 -0.11772 0.15832 -0.11773 -0.11386 D11 D12 D13 D14 D15 1 0.15831 0.16218 -0.11386 0.16221 -0.11770 D16 1 0.15837 RFO step: Lambda0=1.671232597D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R4 3.81820 -0.00001 0.00000 -0.00012 -0.00012 3.81808 R5 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R6 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R7 5.05840 0.00000 0.00000 -0.00004 -0.00004 5.05835 R8 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R9 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R10 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R13 5.05840 0.00000 0.00000 -0.00004 -0.00004 5.05835 R14 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R15 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R16 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R20 3.81820 -0.00001 0.00000 -0.00012 -0.00012 3.81808 R21 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R22 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R23 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R24 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R25 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R26 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R27 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R31 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R32 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A2 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A3 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A4 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A5 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A6 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A7 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A8 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A12 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A17 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 2.87104 0.00000 0.00000 0.00000 0.00000 2.87104 D2 -0.62500 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D3 0.31556 0.00000 0.00000 0.00000 0.00000 0.31555 D4 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D5 0.62500 0.00000 0.00000 0.00003 0.00003 0.62502 D6 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D7 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 D8 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31555 D9 2.87104 0.00000 0.00000 0.00000 0.00000 2.87104 D10 -0.62500 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D11 0.31556 0.00000 0.00000 0.00000 0.00000 0.31555 D12 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D13 0.62500 0.00000 0.00000 0.00003 0.00003 0.62502 D14 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D15 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 D16 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31555 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.707467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3923 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7769 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,15) 2.7769 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3923 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4572 -DE/DX = 0.0 ! ! R23 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4572 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8194 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0071 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1908 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5028 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1908 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8744 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0071 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8744 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0071 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1908 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.5028 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1908 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8744 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0071 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4985 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8096 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.08 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7719 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8096 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7718 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.4986 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.08 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.4986 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8096 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.08 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7719 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.8096 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7719 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.4985 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.08 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982440 -1.206138 0.235579 2 1 0 0.851196 -1.278000 1.299343 3 1 0 1.296303 -2.125705 -0.226640 4 6 0 1.406152 0.000037 -0.308121 5 1 0 1.776210 0.000059 -1.318325 6 6 0 0.982376 1.206177 0.235607 7 1 0 0.851127 1.278006 1.299374 8 1 0 1.296189 2.125771 -0.226590 9 6 0 -0.982355 -1.206185 -0.235618 10 1 0 -0.851107 -1.278014 -1.299384 11 1 0 -1.296168 -2.125780 0.226579 12 6 0 -1.406132 -0.000046 0.308111 13 1 0 -1.776189 -0.000068 1.318315 14 6 0 -0.982420 1.206130 -0.235588 15 1 0 -0.851176 1.277991 -1.299353 16 1 0 -1.296282 2.125696 0.226631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.075992 1.801486 0.000000 4 C 1.389245 2.127274 2.130137 0.000000 5 H 2.121226 3.056349 2.437408 1.075850 0.000000 6 C 2.412315 2.705527 3.378411 1.389245 2.121226 7 H 2.705527 2.556005 3.756613 2.127275 3.056349 8 H 3.378411 3.756613 4.251476 2.130137 2.437408 9 C 2.020506 2.392315 2.457209 2.676788 3.199525 10 H 2.392315 3.106641 2.545727 2.776911 2.921750 11 H 2.457209 2.545727 2.631789 3.479588 4.042947 12 C 2.676788 2.776911 3.479588 2.879007 3.573877 13 H 3.199525 2.921750 4.042948 3.573876 4.423959 14 C 3.146698 3.448051 4.036555 2.676788 3.199525 15 H 3.448052 4.022981 4.165035 2.776911 2.921751 16 H 4.036555 4.165035 5.000136 3.479589 4.042948 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075992 1.801486 0.000000 9 C 3.146698 3.448052 4.036555 0.000000 10 H 3.448051 4.022981 4.165035 1.074237 0.000000 11 H 4.036555 4.165035 5.000136 1.075992 1.801486 12 C 2.676788 2.776911 3.479589 1.389245 2.127274 13 H 3.199525 2.921750 4.042948 2.121226 3.056349 14 C 2.020506 2.392315 2.457209 2.412315 2.705526 15 H 2.392315 3.106641 2.545727 2.705526 2.556005 16 H 2.457209 2.545727 2.631789 3.378410 3.756613 11 12 13 14 15 11 H 0.000000 12 C 2.130137 0.000000 13 H 2.437408 1.075850 0.000000 14 C 3.378410 1.389245 2.121226 0.000000 15 H 3.756613 2.127274 3.056349 1.074237 0.000000 16 H 4.251476 2.130137 2.437408 1.075992 1.801486 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 0.977081 -1.206158 0.256758 2 1 0 0.822894 -1.278002 1.317441 3 1 0 1.300827 -2.125738 -0.198565 4 6 0 1.412468 0.000000 -0.277679 5 1 0 1.804254 0.000000 -1.279656 6 6 0 0.977081 1.206158 0.256757 7 1 0 0.822893 1.278003 1.317441 8 1 0 1.300826 2.125738 -0.198566 9 6 0 -0.977081 -1.206158 -0.256758 10 1 0 -0.822893 -1.278002 -1.317441 11 1 0 -1.300827 -2.125738 0.198565 12 6 0 -1.412468 0.000000 0.277680 13 1 0 -1.804254 0.000000 1.279656 14 6 0 -0.977081 1.206158 -0.256757 15 1 0 -0.822894 1.278002 -1.317441 16 1 0 -1.300827 2.125738 0.198566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907913 4.0336431 2.4716600 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373115 0.397085 0.387646 0.438450 -0.042378 -0.112856 2 H 0.397085 0.474391 -0.024076 -0.049734 0.002274 0.000555 3 H 0.387646 -0.024076 0.471758 -0.044485 -0.002379 0.003386 4 C 0.438450 -0.049734 -0.044485 5.303758 0.407692 0.438450 5 H -0.042378 0.002274 -0.002379 0.407692 0.468730 -0.042378 6 C -0.112856 0.000555 0.003386 0.438450 -0.042378 5.373115 7 H 0.000555 0.001855 -0.000042 -0.049734 0.002274 0.397085 8 H 0.003386 -0.000042 -0.000062 -0.044485 -0.002379 0.387646 9 C 0.093322 -0.020998 -0.010547 -0.055803 0.000217 -0.018450 10 H -0.020998 0.000959 -0.000563 -0.006386 0.000398 0.000461 11 H -0.010547 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055803 -0.006386 0.001083 -0.052659 0.000010 -0.055803 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C -0.018450 0.000461 0.000187 -0.055803 0.000217 0.093322 15 H 0.000461 -0.000005 -0.000011 -0.006386 0.000398 -0.020998 16 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 7 8 9 10 11 12 1 C 0.000555 0.003386 0.093322 -0.020998 -0.010547 -0.055803 2 H 0.001855 -0.000042 -0.020998 0.000959 -0.000563 -0.006386 3 H -0.000042 -0.000062 -0.010547 -0.000563 -0.000292 0.001083 4 C -0.049734 -0.044485 -0.055803 -0.006386 0.001083 -0.052659 5 H 0.002274 -0.002379 0.000217 0.000398 -0.000016 0.000010 6 C 0.397085 0.387646 -0.018450 0.000461 0.000187 -0.055803 7 H 0.474391 -0.024076 0.000461 -0.000005 -0.000011 -0.006386 8 H -0.024076 0.471758 0.000187 -0.000011 0.000000 0.001083 9 C 0.000461 0.000187 5.373115 0.397085 0.387646 0.438450 10 H -0.000005 -0.000011 0.397085 0.474391 -0.024076 -0.049734 11 H -0.000011 0.000000 0.387646 -0.024076 0.471758 -0.044485 12 C -0.006386 0.001083 0.438450 -0.049734 -0.044485 5.303758 13 H 0.000398 -0.000016 -0.042378 0.002274 -0.002379 0.407692 14 C -0.020998 -0.010547 -0.112857 0.000555 0.003386 0.438450 15 H 0.000959 -0.000563 0.000555 0.001855 -0.000042 -0.049734 16 H -0.000563 -0.000292 0.003386 -0.000042 -0.000062 -0.044485 13 14 15 16 1 C 0.000217 -0.018450 0.000461 0.000187 2 H 0.000398 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055803 -0.006386 0.001083 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000217 0.093322 -0.020998 -0.010547 7 H 0.000398 -0.020998 0.000959 -0.000563 8 H -0.000016 -0.010547 -0.000563 -0.000292 9 C -0.042378 -0.112857 0.000555 0.003386 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002379 0.003386 -0.000042 -0.000062 12 C 0.407692 0.438450 -0.049734 -0.044485 13 H 0.468730 -0.042378 0.002274 -0.002379 14 C -0.042378 5.373115 0.397085 0.387646 15 H 0.002274 0.397085 0.474391 -0.024076 16 H -0.002379 0.387646 -0.024076 0.471758 Mulliken atomic charges: 1 1 C -0.433390 2 H 0.223836 3 H 0.218413 4 C -0.225049 5 H 0.207332 6 C -0.433390 7 H 0.223836 8 H 0.218413 9 C -0.433390 10 H 0.223836 11 H 0.218413 12 C -0.225049 13 H 0.207332 14 C -0.433390 15 H 0.223836 16 H 0.218413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008859 2 H 0.000000 3 H 0.000000 4 C -0.017717 5 H 0.000000 6 C 0.008859 7 H 0.000000 8 H 0.000000 9 C 0.008859 10 H 0.000000 11 H 0.000000 12 C -0.017717 13 H 0.000000 14 C 0.008859 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0880 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6496 YYYY= -308.2133 ZZZZ= -86.4969 XXXY= 0.0000 XXXZ= -13.2354 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317603326798D+02 E-N=-1.001861680497D+03 KE= 2.312269442834D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|25-Mar-2011|0||# opt=(calcfc,t s,modredundant) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.9824398859,-1.2061384802,0.2355785592|H,0.8511958054,-1.277999 5546,1.2993432108|H,1.2963025267,-2.1257046813,-0.2266404891|C,1.40615 21574,0.0000369787,-0.3081214338|H,1.7762101816,0.0000589121,-1.318324 7384|C,0.9823755303,1.2061768826,0.2356073952|H,0.8511273012,1.2780055 818,1.2993737352|H,1.2961885869,2.1257710059,-0.2265897983|C,-0.982354 7759,-1.2061853424,-0.2356178849|H,-0.8511066263,-1.2780135188,-1.2993 84257|H,-1.296168078,-2.1257796608,0.2265787088|C,-1.4061315023,-0.000 0457898,0.3081114383|H,-1.7761894751,-0.0000681358,1.3183147534|C,-0.9 82419567,1.2061298498,-0.2355883447|H,-0.8511755736,1.2779910619,-1.29 93530155|H,-1.2962821173,2.1256959709,0.2266308709||Version=IA32W-G03R evE.01|State=1-A|HF=-231.6193225|RMSD=2.056e-009|RMSF=6.369e-006|Therm al=0.|Dipole=-0.0000002,-0.0000001,0.|PG=C01 [X(C6H10)]||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 11:18:43 2011. 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: \\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Home\Chair_Red_Derivative\Chair_Redundant.chk Charge = 0 Multiplicity = 1 C,0,0.9824398859,-1.2061384802,0.2355785592 H,0,0.8511958054,-1.2779995546,1.2993432108 H,0,1.2963025267,-2.1257046813,-0.2266404891 C,0,1.4061521574,0.0000369787,-0.3081214338 H,0,1.7762101816,0.0000589121,-1.3183247384 C,0,0.9823755303,1.2061768826,0.2356073952 H,0,0.8511273012,1.2780055818,1.2993737352 H,0,1.2961885869,2.1257710059,-0.2265897983 C,0,-0.9823547759,-1.2061853424,-0.2356178849 H,0,-0.8511066263,-1.2780135188,-1.299384257 H,0,-1.296168078,-2.1257796608,0.2265787088 C,0,-1.4061315023,-0.0000457898,0.3081114383 H,0,-1.7761894751,-0.0000681358,1.3183147534 C,0,-0.982419567,1.2061298498,-0.2355883447 H,0,-0.8511755736,1.2779910619,-1.2993530155 H,0,-1.2962821173,2.1256959709,0.2266308709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3923 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7769 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7769 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6768 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.7769 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3923 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.7769 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3923 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4572 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8194 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8744 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0071 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1908 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5028 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1908 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8744 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0071 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8194 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8194 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8744 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0071 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1908 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.5028 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1908 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8744 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0071 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4985 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8096 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.08 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7719 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.8096 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.7718 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.4986 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.08 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 164.4986 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -35.8096 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 18.08 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 177.7719 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 35.8096 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -177.7719 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -164.4985 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -18.08 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 0.982440 -1.206138 0.235579 2 1 0 0.851196 -1.278000 1.299343 3 1 0 1.296303 -2.125705 -0.226640 4 6 0 1.406152 0.000037 -0.308121 5 1 0 1.776210 0.000059 -1.318325 6 6 0 0.982376 1.206177 0.235607 7 1 0 0.851127 1.278006 1.299374 8 1 0 1.296189 2.125771 -0.226590 9 6 0 -0.982355 -1.206185 -0.235618 10 1 0 -0.851107 -1.278014 -1.299384 11 1 0 -1.296168 -2.125780 0.226579 12 6 0 -1.406132 -0.000046 0.308111 13 1 0 -1.776189 -0.000068 1.318315 14 6 0 -0.982420 1.206130 -0.235588 15 1 0 -0.851176 1.277991 -1.299353 16 1 0 -1.296282 2.125696 0.226631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.075992 1.801486 0.000000 4 C 1.389245 2.127274 2.130137 0.000000 5 H 2.121226 3.056349 2.437408 1.075850 0.000000 6 C 2.412315 2.705527 3.378411 1.389245 2.121226 7 H 2.705527 2.556005 3.756613 2.127275 3.056349 8 H 3.378411 3.756613 4.251476 2.130137 2.437408 9 C 2.020506 2.392315 2.457209 2.676788 3.199525 10 H 2.392315 3.106641 2.545727 2.776911 2.921750 11 H 2.457209 2.545727 2.631789 3.479588 4.042947 12 C 2.676788 2.776911 3.479588 2.879007 3.573877 13 H 3.199525 2.921750 4.042948 3.573876 4.423959 14 C 3.146698 3.448051 4.036555 2.676788 3.199525 15 H 3.448052 4.022981 4.165035 2.776911 2.921751 16 H 4.036555 4.165035 5.000136 3.479589 4.042948 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075992 1.801486 0.000000 9 C 3.146698 3.448052 4.036555 0.000000 10 H 3.448051 4.022981 4.165035 1.074237 0.000000 11 H 4.036555 4.165035 5.000136 1.075992 1.801486 12 C 2.676788 2.776911 3.479589 1.389245 2.127274 13 H 3.199525 2.921750 4.042948 2.121226 3.056349 14 C 2.020506 2.392315 2.457209 2.412315 2.705526 15 H 2.392315 3.106641 2.545727 2.705526 2.556005 16 H 2.457209 2.545727 2.631789 3.378410 3.756613 11 12 13 14 15 11 H 0.000000 12 C 2.130137 0.000000 13 H 2.437408 1.075850 0.000000 14 C 3.378410 1.389245 2.121226 0.000000 15 H 3.756613 2.127274 3.056349 1.074237 0.000000 16 H 4.251476 2.130137 2.437408 1.075992 1.801486 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 0.977081 -1.206158 0.256758 2 1 0 0.822894 -1.278002 1.317441 3 1 0 1.300827 -2.125738 -0.198565 4 6 0 1.412468 0.000000 -0.277679 5 1 0 1.804254 0.000000 -1.279656 6 6 0 0.977081 1.206158 0.256757 7 1 0 0.822893 1.278003 1.317441 8 1 0 1.300826 2.125738 -0.198566 9 6 0 -0.977081 -1.206158 -0.256758 10 1 0 -0.822893 -1.278002 -1.317441 11 1 0 -1.300827 -2.125738 0.198565 12 6 0 -1.412468 0.000000 0.277680 13 1 0 -1.804254 0.000000 1.279656 14 6 0 -0.977081 1.206158 -0.256757 15 1 0 -0.822894 1.278002 -1.317441 16 1 0 -1.300827 2.125738 0.198566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907913 4.0336431 2.4716600 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 231.7603326798 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: \\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Home\Chair_Red_Derivative\Chair_Redu ndant.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) = -231.619322475 A.U. after 1 cycles Convg = 0.3662D-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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 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. 30 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373115 0.397085 0.387646 0.438450 -0.042378 -0.112856 2 H 0.397085 0.474391 -0.024076 -0.049734 0.002274 0.000555 3 H 0.387646 -0.024076 0.471758 -0.044485 -0.002379 0.003386 4 C 0.438450 -0.049734 -0.044485 5.303758 0.407692 0.438450 5 H -0.042378 0.002274 -0.002379 0.407692 0.468730 -0.042378 6 C -0.112856 0.000555 0.003386 0.438450 -0.042378 5.373115 7 H 0.000555 0.001855 -0.000042 -0.049734 0.002274 0.397085 8 H 0.003386 -0.000042 -0.000062 -0.044485 -0.002379 0.387646 9 C 0.093322 -0.020998 -0.010547 -0.055803 0.000217 -0.018450 10 H -0.020998 0.000959 -0.000563 -0.006386 0.000398 0.000461 11 H -0.010547 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055803 -0.006386 0.001083 -0.052659 0.000010 -0.055803 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C -0.018450 0.000461 0.000187 -0.055803 0.000217 0.093322 15 H 0.000461 -0.000005 -0.000011 -0.006386 0.000398 -0.020998 16 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 7 8 9 10 11 12 1 C 0.000555 0.003386 0.093322 -0.020998 -0.010547 -0.055803 2 H 0.001855 -0.000042 -0.020998 0.000959 -0.000563 -0.006386 3 H -0.000042 -0.000062 -0.010547 -0.000563 -0.000292 0.001083 4 C -0.049734 -0.044485 -0.055803 -0.006386 0.001083 -0.052659 5 H 0.002274 -0.002379 0.000217 0.000398 -0.000016 0.000010 6 C 0.397085 0.387646 -0.018450 0.000461 0.000187 -0.055803 7 H 0.474391 -0.024076 0.000461 -0.000005 -0.000011 -0.006386 8 H -0.024076 0.471758 0.000187 -0.000011 0.000000 0.001083 9 C 0.000461 0.000187 5.373115 0.397085 0.387646 0.438450 10 H -0.000005 -0.000011 0.397085 0.474391 -0.024076 -0.049734 11 H -0.000011 0.000000 0.387646 -0.024076 0.471758 -0.044485 12 C -0.006386 0.001083 0.438450 -0.049734 -0.044485 5.303758 13 H 0.000398 -0.000016 -0.042378 0.002274 -0.002379 0.407692 14 C -0.020998 -0.010547 -0.112857 0.000555 0.003386 0.438450 15 H 0.000959 -0.000563 0.000555 0.001855 -0.000042 -0.049734 16 H -0.000563 -0.000292 0.003386 -0.000042 -0.000062 -0.044485 13 14 15 16 1 C 0.000217 -0.018450 0.000461 0.000187 2 H 0.000398 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055803 -0.006386 0.001083 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000217 0.093322 -0.020998 -0.010547 7 H 0.000398 -0.020998 0.000959 -0.000563 8 H -0.000016 -0.010547 -0.000563 -0.000292 9 C -0.042378 -0.112857 0.000555 0.003386 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002379 0.003386 -0.000042 -0.000062 12 C 0.407692 0.438450 -0.049734 -0.044485 13 H 0.468730 -0.042378 0.002274 -0.002379 14 C -0.042378 5.373115 0.397085 0.387646 15 H 0.002274 0.397085 0.474391 -0.024076 16 H -0.002379 0.387646 -0.024076 0.471758 Mulliken atomic charges: 1 1 C -0.433390 2 H 0.223836 3 H 0.218413 4 C -0.225049 5 H 0.207332 6 C -0.433390 7 H 0.223836 8 H 0.218413 9 C -0.433390 10 H 0.223836 11 H 0.218413 12 C -0.225049 13 H 0.207332 14 C -0.433390 15 H 0.223836 16 H 0.218413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008859 2 H 0.000000 3 H 0.000000 4 C -0.017717 5 H 0.000000 6 C 0.008859 7 H 0.000000 8 H 0.000000 9 C 0.008859 10 H 0.000000 11 H 0.000000 12 C -0.017717 13 H 0.000000 14 C 0.008859 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084207 2 H -0.009722 3 H 0.018019 4 C -0.212452 5 H 0.027444 6 C 0.084207 7 H -0.009721 8 H 0.018019 9 C 0.084207 10 H -0.009721 11 H 0.018019 12 C -0.212452 13 H 0.027444 14 C 0.084207 15 H -0.009721 16 H 0.018019 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092504 2 H 0.000000 3 H 0.000000 4 C -0.185008 5 H 0.000000 6 C 0.092504 7 H 0.000000 8 H 0.000000 9 C 0.092504 10 H 0.000000 11 H 0.000000 12 C -0.185008 13 H 0.000000 14 C 0.092504 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0880 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6496 YYYY= -308.2133 ZZZZ= -86.4969 XXXY= 0.0000 XXXZ= -13.2354 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317603326798D+02 E-N=-1.001861680499D+03 KE= 2.312269442842D+02 Exact polarizability: 64.159 0.000 70.940 -5.801 0.000 49.764 Approx polarizability: 63.865 0.000 69.191 -7.398 0.000 45.877 Full mass-weighted force constant matrix: Low frequencies --- -817.9156 -3.9297 -2.1344 -1.0231 -0.0009 -0.0007 Low frequencies --- -0.0003 209.5139 395.9695 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0449314 2.5577270 0.4527343 Diagonal vibrational hyperpolarizability: -0.0000077 -0.0000121 0.0000046 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 -- -817.9156 209.5139 395.9695 Red. masses -- 9.8859 2.2190 6.7652 Frc consts -- 3.8966 0.0574 0.6250 IR Inten -- 5.8551 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9223 Depolar (P) -- 0.3716 0.5315 0.3837 Depolar (U) -- 0.5419 0.6941 0.5546 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 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 11 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 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 -- 419.1869 422.0004 497.0666 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3582 0.0000 Raman Activ -- 17.2210 0.0000 3.8806 Depolar (P) -- 0.7500 0.7450 0.5425 Depolar (U) -- 0.8571 0.8539 0.7034 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 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 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 -- 528.0630 574.7742 876.1792 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2919 0.0000 171.7354 Raman Activ -- 0.0000 36.2011 0.0000 Depolar (P) -- 0.7368 0.7495 0.7252 Depolar (U) -- 0.8485 0.8568 0.8407 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 -0.14 0.03 -0.03 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 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 0.33 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 -0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 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 0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6435 905.2325 909.6348 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0000 30.2157 0.0000 Raman Activ -- 9.7532 0.0000 0.7404 Depolar (P) -- 0.7223 0.6294 0.7500 Depolar (U) -- 0.8387 0.7725 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 3 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 9 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 11 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 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 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1515 1087.2030 1097.1359 Red. masses -- 1.2973 1.9464 1.2731 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4812 0.0000 38.4277 Raman Activ -- 0.0000 36.3892 0.0000 Depolar (P) -- 0.2362 0.1282 0.3941 Depolar (U) -- 0.3822 0.2273 0.5654 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 0.02 -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 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 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 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4245 1135.3819 1137.2826 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2864 2.7752 Raman Activ -- 3.5579 0.0000 0.0000 Depolar (P) -- 0.7500 0.4978 0.7500 Depolar (U) -- 0.8571 0.6647 0.8571 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 -0.27 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 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.27 0.09 -0.24 0.12 0.06 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 -0.27 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9315 1221.9607 1247.3308 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9787 12.5968 7.7143 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 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 -0.04 0.02 0.01 0.34 -0.06 0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 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 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1233 1367.8870 1391.5666 Red. masses -- 1.3423 1.4594 1.8722 Frc consts -- 1.2698 1.6089 2.1360 IR Inten -- 6.1968 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8856 Depolar (P) -- 0.6473 0.4282 0.2107 Depolar (U) -- 0.7859 0.5996 0.3480 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 -0.06 -0.19 -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 -0.06 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 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 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 -0.19 -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 -- 1411.9199 1414.4327 1575.2505 Red. masses -- 1.3653 1.9621 1.4006 Frc consts -- 1.6036 2.3128 2.0477 IR Inten -- 0.0000 1.1732 4.9128 Raman Activ -- 26.1125 0.0000 0.0000 Depolar (P) -- 0.7500 0.7180 0.5710 Depolar (U) -- 0.8571 0.8358 0.7270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 0.04 -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 0.00 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 -0.20 -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 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 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 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9765 1677.7367 1679.4613 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8903 2.3757 2.0327 IR Inten -- 0.0000 0.1978 11.5251 Raman Activ -- 18.3193 0.0000 0.0000 Depolar (P) -- 0.7500 0.7337 0.7471 Depolar (U) -- 0.8571 0.8464 0.8552 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 -0.33 -0.05 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 0.33 -0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 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 -- 1680.7080 1732.0535 3299.2094 Red. masses -- 1.2186 2.5179 1.0604 Frc consts -- 2.0281 4.4505 6.8008 IR Inten -- 0.0000 0.0000 18.9986 Raman Activ -- 18.7534 3.3319 0.0000 Depolar (P) -- 0.7470 0.7500 0.6374 Depolar (U) -- 0.8552 0.8571 0.7786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 2 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.26 3 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.32 0.17 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 0.11 0.00 -0.26 6 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 0.03 0.01 7 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.26 8 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.32 0.17 9 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 0.03 0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.26 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.17 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 0.06 -0.03 0.02 0.12 -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 -0.26 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.32 0.17 34 35 36 A A A Frequencies -- 3299.7029 3304.0035 3306.0673 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8074 IR Inten -- 0.0000 0.0000 42.1619 Raman Activ -- 48.7064 148.8678 0.0000 Depolar (P) -- 0.7500 0.2695 0.5630 Depolar (U) -- 0.8571 0.4245 0.7204 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 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 3 1 0.11 -0.32 -0.17 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 0.00 0.00 0.00 -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 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 8 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 11 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8897 3319.4759 3372.5199 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0348 7.4694 IR Inten -- 26.5844 0.0000 6.2336 Raman Activ -- 0.0000 320.2821 0.0000 Depolar (P) -- 0.1298 0.1412 0.5994 Depolar (U) -- 0.2298 0.2474 0.7495 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 0.01 -0.26 -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 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 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 -0.01 -0.26 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 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 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 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1494 3378.5096 3383.0280 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0000 0.0000 43.2984 Raman Activ -- 124.7936 93.2033 0.0000 Depolar (P) -- 0.6438 0.7500 0.6046 Depolar (U) -- 0.7833 0.8571 0.7535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 3 1 0.09 -0.28 -0.14 0.09 -0.28 -0.13 -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 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 8 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 11 1 -0.09 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 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 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 16 1 -0.09 0.28 0.14 -0.09 0.28 0.13 -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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 393.12204 447.42214 730.17374 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59079 4.03364 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77236 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.71 603.12 607.16 715.17 (Kelvin) 759.76 826.97 1260.62 1261.29 1302.43 1308.76 1466.33 1564.24 1578.53 1593.33 1633.56 1636.29 1676.07 1758.13 1794.63 1823.11 1968.08 2002.15 2031.44 2035.05 2266.43 2310.64 2413.89 2416.37 2418.16 2492.04 4746.82 4747.53 4753.72 4756.69 4772.26 4775.98 4852.30 4860.40 4860.92 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 Vibration 1 0.642 1.826 2.048 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 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813389D-57 -57.089702 -131.453896 Total V=0 0.129373D+14 13.111843 30.191134 Vib (Bot) 0.216930D-69 -69.663681 -160.406553 Vib (Bot) 1 0.948171D+00 -0.023113 -0.053221 Vib (Bot) 2 0.451450D+00 -0.345390 -0.795290 Vib (Bot) 3 0.419141D+00 -0.377640 -0.869548 Vib (Bot) 4 0.415451D+00 -0.381480 -0.878390 Vib (Bot) 5 0.331506D+00 -0.479509 -1.104110 Vib (Bot) 6 0.303406D+00 -0.517976 -1.192684 Vib (Bot) 7 0.266503D+00 -0.574298 -1.322371 Vib (V=0) 0.345035D+01 0.537864 1.238477 Vib (V=0) 1 0.157193D+01 0.196432 0.452302 Vib (V=0) 2 0.117365D+01 0.069539 0.160121 Vib (V=0) 3 0.115244D+01 0.061619 0.141882 Vib (V=0) 4 0.115008D+01 0.060727 0.139829 Vib (V=0) 5 0.109991D+01 0.041359 0.095232 Vib (V=0) 6 0.108485D+01 0.035372 0.081446 Vib (V=0) 7 0.106659D+01 0.027997 0.064466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005731 -0.000015382 0.000003043 2 1 -0.000002838 -0.000001050 0.000002393 3 1 -0.000002576 -0.000001392 0.000000753 4 6 0.000009264 0.000000107 -0.000016804 5 1 0.000000661 0.000000003 -0.000000542 6 6 -0.000005733 0.000015306 0.000003040 7 1 -0.000002799 0.000001043 0.000002383 8 1 -0.000002560 0.000001368 0.000000758 9 6 0.000005784 -0.000015419 -0.000003043 10 1 0.000002817 -0.000001042 -0.000002395 11 1 0.000002567 -0.000001387 -0.000000742 12 6 -0.000009303 0.000000053 0.000016815 13 1 -0.000000661 0.000000002 0.000000546 14 6 0.000005701 0.000015338 -0.000003086 15 1 0.000002831 0.000001054 -0.000002380 16 1 0.000002576 0.000001398 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016815 RMS 0.000006369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017337 RMS 0.000004864 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 --- -0.04727 0.00876 0.01065 0.01342 0.01374 Eigenvalues --- 0.01683 0.02140 0.02460 0.02621 0.03174 Eigenvalues --- 0.03310 0.03568 0.04130 0.04641 0.04711 Eigenvalues --- 0.05282 0.08260 0.11809 0.12124 0.12431 Eigenvalues --- 0.12505 0.12599 0.13010 0.13504 0.15932 Eigenvalues --- 0.16007 0.18257 0.22095 0.31872 0.35358 Eigenvalues --- 0.35765 0.36309 0.36451 0.37514 0.38645 Eigenvalues --- 0.39098 0.39279 0.39705 0.40343 0.48198 Eigenvalues --- 0.50253 0.512971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01127 -0.01565 -0.13948 0.37804 0.09495 R6 R7 R8 R9 R10 1 0.19675 0.13742 0.09495 -0.05198 0.19675 R11 R12 R13 R14 R15 1 0.00000 0.13948 0.13742 -0.05198 -0.13742 R16 R17 R18 R19 R20 1 0.05198 0.01127 0.01565 -0.13742 -0.37804 R21 R22 R23 R24 R25 1 -0.09495 -0.19675 0.05198 -0.09495 -0.19675 R26 R27 R28 R29 R30 1 -0.01127 -0.01565 -0.13948 0.00000 0.13948 R31 R32 A1 A2 A3 1 0.01127 0.01565 0.01761 0.06776 0.06345 A4 A5 A6 A7 A8 1 0.02053 0.00000 -0.02053 -0.06776 -0.06345 A9 A10 A11 A12 A13 1 -0.01761 0.01761 0.06776 0.06345 0.02053 A14 A15 A16 A17 A18 1 0.00000 -0.02053 -0.06776 -0.06345 -0.01761 D1 D2 D3 D4 D5 1 0.11636 0.11229 -0.16212 -0.16620 0.11229 D6 D7 D8 D9 D10 1 -0.16620 0.11636 -0.16212 0.11636 0.11229 D11 D12 D13 D14 D15 1 -0.16212 -0.16620 0.11229 -0.16620 0.11636 D16 1 -0.16212 Angle between quadratic step and forces= 72.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R4 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R5 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R6 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R7 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R8 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R9 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R10 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R13 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R14 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R15 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R16 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R20 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R21 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R22 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R23 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R24 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R25 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R26 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R27 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R31 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R32 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A2 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A3 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A4 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A5 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A6 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A7 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A8 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A12 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A17 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D2 -0.62500 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D3 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D4 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D5 0.62500 0.00000 0.00000 0.00004 0.00004 0.62503 D6 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D7 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D8 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D9 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D10 -0.62500 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D11 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D12 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D13 0.62500 0.00000 0.00000 0.00004 0.00004 0.62503 D14 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D15 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D16 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.879433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3923 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7769 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,15) 2.7769 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3923 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4572 -DE/DX = 0.0 ! ! R23 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4572 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8194 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0071 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1908 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5028 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1908 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8744 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0071 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8744 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0071 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1908 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.5028 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1908 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8744 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0071 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4985 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8096 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.08 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7719 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8096 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7718 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.4986 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.08 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.4986 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8096 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.08 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7719 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.8096 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7719 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.4985 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.08 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|25-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,0.9824398859,-1.2061384802,0.2355785592|H,0.8511958054,-1.2779995 546,1.2993432108|H,1.2963025267,-2.1257046813,-0.2266404891|C,1.406152 1574,0.0000369787,-0.3081214338|H,1.7762101816,0.0000589121,-1.3183247 384|C,0.9823755303,1.2061768826,0.2356073952|H,0.8511273012,1.27800558 18,1.2993737352|H,1.2961885869,2.1257710059,-0.2265897983|C,-0.9823547 759,-1.2061853424,-0.2356178849|H,-0.8511066263,-1.2780135188,-1.29938 4257|H,-1.296168078,-2.1257796608,0.2265787088|C,-1.4061315023,-0.0000 457898,0.3081114383|H,-1.7761894751,-0.0000681358,1.3183147534|C,-0.98 2419567,1.2061298498,-0.2355883447|H,-0.8511755736,1.2779910619,-1.299 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 11:19:00 2011.