Entering Link 1 = C:\G03W\l1.exe PID= 4036. 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 13-Dec-2010 ****************************************** %chk=chair_accopt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # opt=(calcfc,ts,modredundant) b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//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=4,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Chair TS optimisation to TS berny --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 11 B12 10 A11 3 D10 0 C 11 B13 10 A12 3 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07586 B2 1.38924 B3 1.07426 B4 1.07602 B5 1.38919 B6 1.07602 B7 1.07425 B8 2.45716 B9 2.02075 B10 1.38924 B11 1.07426 B12 1.07586 B13 1.38919 B14 1.07425 B15 1.07602 A1 118.19234 A2 118.87939 A3 119.00449 A4 120.49179 A5 119.0072 A6 118.88016 A7 127.33125 A8 101.85261 A9 101.85272 A10 96.43548 A11 118.19237 A12 120.49173 A13 118.88016 A14 119.00722 D1 164.50839 D2 18.06947 D3 -35.81504 D4 -177.74908 D5 35.80543 D6 67.30463 D7 68.45832 D8 -54.97655 D9 66.37514 D10 -91.2182 D11 68.45833 D12 35.80543 D13 -177.74905 The following ModRedundant input section has been read: B 3 10 2.2000 D B 6 14 2.2000 D Iteration 1 RMS(Cart)= 0.02947504 RMS(Int)= 0.04837512 Iteration 2 RMS(Cart)= 0.01630148 RMS(Int)= 0.04511454 Iteration 3 RMS(Cart)= 0.00731159 RMS(Int)= 0.04478533 Iteration 4 RMS(Cart)= 0.00060741 RMS(Int)= 0.04478453 Iteration 5 RMS(Cart)= 0.00006413 RMS(Int)= 0.04478452 Iteration 6 RMS(Cart)= 0.00000753 RMS(Int)= 0.04478452 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.04478452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0669 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.057 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.492 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.1095 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.4077 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.4077 calculate D2E/DX2 analytically ! ! R10 R(5,10) 2.492 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.057 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0669 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.1094 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4076 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4919 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4919 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4076 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.057 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0669 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0669 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9139 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.9169 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.5177 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.3743 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.9425 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.4066 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 120.946 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.3747 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.4064 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 120.9425 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.4066 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 119.3742 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 118.9139 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.5176 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.9169 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 119.3747 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 120.946 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.4064 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 166.5183 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 16.182 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -35.2337 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 174.4299 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -16.1843 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -166.5287 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -174.4316 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.224 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 16.1821 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 174.43 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 166.5184 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -35.2337 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) 35.224 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) -174.4315 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -166.5287 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -16.1843 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011662 -0.066668 0.042955 2 1 0 -0.013729 -0.078551 1.118742 3 6 0 1.205514 -0.038158 -0.626126 4 1 0 1.232240 -0.242964 -1.672830 5 1 0 2.105503 -0.280721 -0.127690 6 6 0 -1.146771 0.373437 -0.626137 7 1 0 -2.075692 0.450890 -0.127795 8 1 0 -1.241357 0.190012 -1.672868 9 1 0 2.494393 1.942103 -1.418156 10 6 0 1.565541 2.019535 -0.919665 11 6 0 0.430319 2.459648 -1.588674 12 1 0 1.660280 2.203086 0.127036 13 1 0 0.432346 2.471538 -2.664461 14 6 0 -0.786748 2.431105 -0.919509 15 1 0 -0.813370 2.635737 0.127226 16 1 0 -1.686810 2.673672 -1.417794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389244 2.129026 0.000000 4 H 2.126568 3.061429 1.066887 0.000000 5 H 2.134790 2.466903 1.057004 1.775239 0.000000 6 C 1.389190 2.129009 2.388023 2.671181 3.354647 7 H 2.134770 2.466952 3.354671 3.716313 4.244720 8 H 2.126518 3.061418 2.671124 2.511205 3.716266 9 H 3.528501 4.099948 2.491979 2.536220 2.599516 10 C 2.786835 3.324329 2.109475 2.407748 2.491979 11 C 3.039709 3.737611 2.786837 2.820331 3.528503 12 H 2.820328 2.998610 2.407747 3.066904 2.536219 13 H 3.737611 4.584165 3.324331 2.998614 4.099951 14 C 2.786749 3.324215 3.186290 3.434305 4.043030 15 H 2.820077 2.998315 3.434115 3.963791 4.134070 16 H 3.528367 4.099750 4.043056 4.134327 4.977394 6 7 8 9 10 6 C 0.000000 7 H 1.056995 0.000000 8 H 1.066881 1.775225 0.000000 9 H 4.043029 4.977392 4.134070 0.000000 10 C 3.186288 4.043053 3.434114 1.057003 0.000000 11 C 2.786748 3.528366 2.820077 2.134790 1.389244 12 H 3.434301 4.134322 3.963788 1.775239 1.066887 13 H 3.324215 4.099750 2.998316 2.466905 2.129026 14 C 2.109427 2.491875 2.407637 3.354647 2.388022 15 H 2.407637 2.536149 3.066770 3.716266 2.671123 16 H 2.491876 2.599248 2.536150 4.244721 3.354670 11 12 13 14 15 11 C 0.000000 12 H 2.126567 0.000000 13 H 1.075855 3.061428 0.000000 14 C 1.389190 2.671178 2.129010 0.000000 15 H 2.126519 2.511201 3.061419 1.066882 0.000000 16 H 2.134770 3.716311 2.466953 1.056995 1.775225 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 -1.495551 -0.000045 -0.270712 2 1 0 -1.913264 -0.000067 -1.262166 3 6 0 -1.022491 1.194024 0.258828 4 1 0 -0.809453 1.255681 1.302409 5 1 0 -1.288468 2.122336 -0.170998 6 6 0 -1.022440 -1.193999 0.258900 7 1 0 -1.288346 -2.122384 -0.170789 8 1 0 -0.809248 -1.255523 1.302452 9 1 0 1.288454 2.122344 0.170996 10 6 0 1.022483 1.194030 -0.258828 11 6 0 1.495551 -0.000036 0.270712 12 1 0 0.809443 1.255683 -1.302409 13 1 0 1.913265 -0.000055 1.262166 14 6 0 1.022448 -1.193993 -0.258900 15 1 0 0.809256 -1.255518 -1.302452 16 1 0 1.288360 -2.122377 0.170789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6765060 3.7238350 2.3666834 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4180930079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.549020271 A.U. after 13 cycles Convg = 0.3357D-08 -V/T = 2.0085 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 19459386. 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. 9 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 204 with in-core refinement. Isotropic polarizability for W= 0.000000 66.60 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17813 -10.17813 -10.17812 -10.17812 -10.16926 Alpha occ. eigenvalues -- -10.16926 -0.80470 -0.75985 -0.69357 -0.63731 Alpha occ. eigenvalues -- -0.56109 -0.54692 -0.47689 -0.46019 -0.43246 Alpha occ. eigenvalues -- -0.40793 -0.37441 -0.36452 -0.35613 -0.35504 Alpha occ. eigenvalues -- -0.34014 -0.23409 -0.21200 Alpha virt. eigenvalues -- 0.00744 0.02950 0.11495 0.11641 0.13631 Alpha virt. eigenvalues -- 0.13661 0.15614 0.15792 0.19145 0.20353 Alpha virt. eigenvalues -- 0.20780 0.21093 0.22990 0.31601 0.32036 Alpha virt. eigenvalues -- 0.36283 0.36672 0.50195 0.50748 0.51235 Alpha virt. eigenvalues -- 0.52468 0.57372 0.57774 0.60157 0.63448 Alpha virt. eigenvalues -- 0.63884 0.65726 0.66874 0.70992 0.74725 Alpha virt. eigenvalues -- 0.79006 0.81762 0.83232 0.86435 0.87780 Alpha virt. eigenvalues -- 0.88083 0.88470 0.90949 0.96183 0.96425 Alpha virt. eigenvalues -- 0.96904 0.98937 1.00702 1.07610 1.13375 Alpha virt. eigenvalues -- 1.17656 1.19039 1.19610 1.34162 1.40586 Alpha virt. eigenvalues -- 1.41735 1.52334 1.55710 1.59050 1.71785 Alpha virt. eigenvalues -- 1.72883 1.77275 1.79593 1.82298 1.87440 Alpha virt. eigenvalues -- 2.00897 2.01752 2.05853 2.07496 2.07919 Alpha virt. eigenvalues -- 2.10024 2.18324 2.24533 2.27536 2.27705 Alpha virt. eigenvalues -- 2.30842 2.32640 2.33378 2.50929 2.56209 Alpha virt. eigenvalues -- 2.59240 2.59900 2.77768 2.82189 2.88588 Alpha virt. eigenvalues -- 2.89896 4.16340 4.27139 4.28939 4.38879 Alpha virt. eigenvalues -- 4.41423 4.50424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750273 0.378486 0.563924 -0.032367 -0.028349 0.563966 2 H 0.378486 0.615968 -0.054501 0.005863 -0.006997 -0.054502 3 C 0.563924 -0.054501 5.081401 0.377130 0.363659 -0.046690 4 H -0.032367 0.005863 0.377130 0.566989 -0.044803 -0.009711 5 H -0.028349 -0.006997 0.363659 -0.044803 0.574860 0.005949 6 C 0.563966 -0.054502 -0.046690 -0.009711 0.005949 5.081401 7 H -0.028348 -0.006997 0.005950 -0.000050 -0.000250 0.363659 8 H -0.032368 0.005864 -0.009712 0.005398 -0.000050 0.377133 9 H 0.001484 -0.000038 -0.009195 -0.001790 -0.000267 0.000624 10 C -0.027759 -0.001078 0.135003 -0.017383 -0.009195 -0.024148 11 C -0.032990 -0.000192 -0.027759 -0.005247 0.001484 -0.027765 12 H -0.005247 0.001261 -0.017383 0.001943 -0.001790 -0.000212 13 H -0.000192 0.000019 -0.001078 0.001261 -0.000038 -0.001079 14 C -0.027765 -0.001079 -0.024148 -0.000212 0.000624 0.134971 15 H -0.005249 0.001262 -0.000211 0.000090 -0.000048 -0.017388 16 H 0.001485 -0.000038 0.000624 -0.000048 -0.000003 -0.009197 7 8 9 10 11 12 1 C -0.028348 -0.032368 0.001484 -0.027759 -0.032990 -0.005247 2 H -0.006997 0.005864 -0.000038 -0.001078 -0.000192 0.001261 3 C 0.005950 -0.009712 -0.009195 0.135003 -0.027759 -0.017383 4 H -0.000050 0.005398 -0.001790 -0.017383 -0.005247 0.001943 5 H -0.000250 -0.000050 -0.000267 -0.009195 0.001484 -0.001790 6 C 0.363659 0.377133 0.000624 -0.024148 -0.027765 -0.000212 7 H 0.574857 -0.044804 -0.000003 0.000624 0.001485 -0.000048 8 H -0.044804 0.566992 -0.000048 -0.000211 -0.005249 0.000090 9 H -0.000003 -0.000048 0.574860 0.363659 -0.028349 -0.044803 10 C 0.000624 -0.000211 0.363659 5.081401 0.563924 0.377130 11 C 0.001485 -0.005249 -0.028349 0.563924 4.750273 -0.032367 12 H -0.000048 0.000090 -0.044803 0.377130 -0.032367 0.566989 13 H -0.000038 0.001262 -0.006997 -0.054501 0.378486 0.005863 14 C -0.009197 -0.017388 0.005949 -0.046689 0.563966 -0.009711 15 H -0.001790 0.001944 -0.000050 -0.009712 -0.032368 0.005398 16 H -0.000268 -0.001790 -0.000250 0.005950 -0.028348 -0.000050 13 14 15 16 1 C -0.000192 -0.027765 -0.005249 0.001485 2 H 0.000019 -0.001079 0.001262 -0.000038 3 C -0.001078 -0.024148 -0.000211 0.000624 4 H 0.001261 -0.000212 0.000090 -0.000048 5 H -0.000038 0.000624 -0.000048 -0.000003 6 C -0.001079 0.134971 -0.017388 -0.009197 7 H -0.000038 -0.009197 -0.001790 -0.000268 8 H 0.001262 -0.017388 0.001944 -0.001790 9 H -0.006997 0.005949 -0.000050 -0.000250 10 C -0.054501 -0.046689 -0.009712 0.005950 11 C 0.378486 0.563966 -0.032368 -0.028348 12 H 0.005863 -0.009711 0.005398 -0.000050 13 H 0.615968 -0.054502 0.005864 -0.006997 14 C -0.054502 5.081401 0.377133 0.363659 15 H 0.005864 0.377133 0.566992 -0.044804 16 H -0.006997 0.363659 -0.044804 0.574857 Mulliken atomic charges: 1 1 C -0.038984 2 H 0.116700 3 C -0.337013 4 H 0.152937 5 H 0.145215 6 C -0.337013 7 H 0.145219 8 H 0.152940 9 H 0.145215 10 C -0.337013 11 C -0.038984 12 H 0.152937 13 H 0.116700 14 C -0.337013 15 H 0.152940 16 H 0.145219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077716 2 H 0.000000 3 C -0.038862 4 H 0.000000 5 H 0.000000 6 C -0.038854 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.038862 11 C 0.077716 12 H 0.000000 13 H 0.000000 14 C -0.038854 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.128452 2 H 0.013881 3 C 0.072745 4 H -0.014510 5 H -0.000952 6 C 0.072725 7 H -0.000935 8 H -0.014503 9 H -0.000952 10 C 0.072745 11 C -0.128452 12 H -0.014510 13 H 0.013882 14 C 0.072726 15 H -0.014503 16 H -0.000935 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.114570 2 H 0.000000 3 C 0.057283 4 H 0.000000 5 H 0.000000 6 C 0.057287 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.057283 11 C -0.114570 12 H 0.000000 13 H 0.000000 14 C 0.057287 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 583.0308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9706 YY= -35.3903 ZZ= -36.1761 XY= 0.0000 XZ= 2.0331 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1249 YY= 2.4553 ZZ= 1.6696 XY= 0.0000 XZ= 2.0331 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.5103 YYYY= -304.8860 ZZZZ= -89.3089 XXXY= -0.0001 XXXZ= 12.9330 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 2.2816 ZZZY= 0.0000 XXYY= -115.9669 XXZZ= -77.2930 YYZZ= -68.1369 XXYZ= 0.0000 YYXZ= 3.4619 ZZXY= 0.0000 N-N= 2.294180930079D+02 E-N=-1.001247501573D+03 KE= 2.325741271410D+02 Exact polarizability: 73.116 0.000 75.350 4.830 0.000 51.327 Approx polarizability: 130.043 0.000 123.916 9.593 0.000 75.505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000940278 0.005186626 -0.008072281 2 1 0.000139901 0.000811069 0.009877446 3 6 -0.005135531 0.009922903 -0.003175926 4 1 -0.001082300 -0.004276548 -0.013747929 5 1 0.018598333 -0.007890531 0.012285174 6 6 0.008174062 0.007587931 -0.003190758 7 1 -0.020178490 -0.001108446 0.012288629 8 1 -0.000434891 -0.004393782 -0.013751445 9 1 0.020171897 0.001106896 -0.012286346 10 6 -0.008199525 -0.007589559 0.003176238 11 6 -0.000876270 -0.005198004 0.008072429 12 1 0.000435006 0.004389838 0.013748020 13 1 -0.000144393 -0.000810259 -0.009877492 14 6 0.005112297 -0.009912684 0.003190308 15 1 0.001083669 0.004280285 0.013751368 16 1 -0.018604042 0.007894263 -0.012287434 ------------------------------------------------------------------- Cartesian Forces: Max 0.020178490 RMS 0.009120138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022563157 RMS 0.008663744 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02105 0.00433 0.01906 0.01912 0.01974 Eigenvalues --- 0.02060 0.02229 0.02435 0.02636 0.02746 Eigenvalues --- 0.02781 0.03174 0.04501 0.05363 0.06267 Eigenvalues --- 0.08551 0.10418 0.10586 0.11123 0.11415 Eigenvalues --- 0.11795 0.13750 0.14235 0.14737 0.15025 Eigenvalues --- 0.18901 0.19072 0.23283 0.37353 0.37866 Eigenvalues --- 0.38256 0.39070 0.39518 0.40539 0.40651 Eigenvalues --- 0.42049 0.42699 0.42741 0.45707 0.50705 Eigenvalues --- 0.51328 0.531981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.08489 0.08486 -0.00579 -0.00866 R6 R7 R8 R9 R10 1 0.26217 0.39890 0.09652 0.09652 0.26217 R11 R12 R13 R14 R15 1 0.00865 0.00579 -0.39888 -0.09648 -0.26214 R16 R17 R18 R19 R20 1 -0.26214 -0.09648 -0.00866 -0.08489 -0.00579 R21 R22 R23 R24 A1 1 0.00000 0.08486 0.00579 0.00865 0.01105 A2 A3 A4 A5 A6 1 -0.01105 0.00000 0.04350 0.05609 0.02515 A7 A8 A9 A10 A11 1 -0.05608 -0.04349 -0.02513 0.05609 0.02515 A12 A13 A14 A15 A16 1 0.04350 0.01105 0.00000 -0.01105 -0.04349 A17 A18 D1 D2 D3 1 -0.05608 -0.02513 0.13179 -0.14911 0.12935 D4 D5 D6 D7 D8 1 -0.15155 -0.14914 0.13177 -0.15158 0.12933 D9 D10 D11 D12 D13 1 -0.14911 -0.15155 0.13179 0.12935 0.12933 D14 D15 D16 1 -0.15157 0.13177 -0.14914 RFO step: Lambda0=1.142410992D-10 Lambda=-1.36189593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.05235432 RMS(Int)= 0.00172910 Iteration 2 RMS(Cart)= 0.00198197 RMS(Int)= 0.00059434 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00059433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00988 0.00000 0.02497 0.02497 2.05804 R2 2.62529 0.01073 0.00000 0.02125 0.02125 2.64654 R3 2.62519 0.01076 0.00000 0.02133 0.02133 2.64652 R4 2.01612 0.01215 0.00000 0.03377 0.03375 2.04987 R5 1.99745 0.02256 0.00000 0.05172 0.05168 2.04912 R6 4.70916 0.00162 0.00000 -0.00935 -0.00928 4.69988 R7 3.98633 -0.01428 0.00000 -0.12517 -0.12535 3.86098 R8 4.54998 0.00439 0.00000 0.01462 0.01465 4.56463 R9 4.54998 0.00439 0.00000 0.01462 0.01465 4.56463 R10 4.70916 0.00162 0.00000 -0.00935 -0.00928 4.69988 R11 1.99743 0.02256 0.00000 0.05173 0.05169 2.04912 R12 2.01611 0.01215 0.00000 0.03377 0.03376 2.04987 R13 3.98624 -0.01428 0.00000 -0.12510 -0.12528 3.86096 R14 4.54977 0.00440 0.00000 0.01475 0.01478 4.56456 R15 4.70896 0.00162 0.00000 -0.00921 -0.00914 4.69982 R16 4.70896 0.00162 0.00000 -0.00921 -0.00914 4.69982 R17 4.54978 0.00440 0.00000 0.01475 0.01478 4.56456 R18 1.99745 0.02256 0.00000 0.05172 0.05168 2.04912 R19 2.62529 0.01073 0.00000 0.02125 0.02125 2.64654 R20 2.01612 0.01215 0.00000 0.03377 0.03375 2.04987 R21 2.03307 0.00988 0.00000 0.02497 0.02497 2.05804 R22 2.62519 0.01076 0.00000 0.02133 0.02133 2.64652 R23 2.01611 0.01215 0.00000 0.03377 0.03376 2.04987 R24 1.99743 0.02256 0.00000 0.05173 0.05169 2.04912 A1 2.07544 -0.00581 0.00000 -0.01919 -0.01915 2.05629 A2 2.07549 -0.00582 0.00000 -0.01923 -0.01919 2.05630 A3 2.06852 0.01312 0.00000 0.03823 0.03822 2.10674 A4 2.08347 0.00040 0.00000 -0.01033 -0.01149 2.07199 A5 2.11084 -0.00192 0.00000 -0.03056 -0.03169 2.07915 A6 1.97932 0.00156 0.00000 0.00269 0.00129 1.98061 A7 2.11091 -0.00192 0.00000 -0.03060 -0.03173 2.07917 A8 2.08348 0.00040 0.00000 -0.01033 -0.01149 2.07199 A9 1.97931 0.00156 0.00000 0.00270 0.00131 1.98062 A10 2.11084 -0.00192 0.00000 -0.03056 -0.03169 2.07915 A11 1.97932 0.00156 0.00000 0.00268 0.00129 1.98061 A12 2.08347 0.00040 0.00000 -0.01033 -0.01148 2.07199 A13 2.07544 -0.00581 0.00000 -0.01919 -0.01915 2.05629 A14 2.06852 0.01312 0.00000 0.03823 0.03822 2.10674 A15 2.07549 -0.00582 0.00000 -0.01923 -0.01919 2.05630 A16 2.08348 0.00040 0.00000 -0.01033 -0.01149 2.07199 A17 2.11091 -0.00192 0.00000 -0.03060 -0.03173 2.07917 A18 1.97931 0.00156 0.00000 0.00270 0.00131 1.98062 D1 2.90629 0.00021 0.00000 -0.02562 -0.02526 2.88104 D2 0.28243 -0.00033 0.00000 0.05735 0.05699 0.33942 D3 -0.61494 0.00321 0.00000 -0.03034 -0.03000 -0.64494 D4 3.04438 0.00266 0.00000 0.05264 0.05225 3.09663 D5 -0.28247 0.00034 0.00000 -0.05731 -0.05695 -0.33942 D6 -2.90647 -0.00021 0.00000 0.02574 0.02537 -2.88110 D7 -3.04441 -0.00265 0.00000 -0.05261 -0.05222 -3.09663 D8 0.61477 -0.00320 0.00000 0.03044 0.03011 0.64488 D9 0.28243 -0.00033 0.00000 0.05735 0.05699 0.33942 D10 3.04438 0.00266 0.00000 0.05264 0.05225 3.09663 D11 2.90629 0.00021 0.00000 -0.02562 -0.02526 2.88104 D12 -0.61494 0.00321 0.00000 -0.03034 -0.03000 -0.64494 D13 0.61477 -0.00320 0.00000 0.03044 0.03011 0.64488 D14 -3.04440 -0.00265 0.00000 -0.05261 -0.05222 -3.09663 D15 -2.90647 -0.00021 0.00000 0.02574 0.02537 -2.88110 D16 -0.28247 0.00034 0.00000 -0.05731 -0.05695 -0.33942 Item Value Threshold Converged? Maximum Force 0.022563 0.000450 NO RMS Force 0.008664 0.000300 NO Maximum Displacement 0.125057 0.001800 NO RMS Displacement 0.051882 0.001200 NO Predicted change in Energy=-7.416633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003944 -0.022771 0.004058 2 1 0 -0.002101 -0.012393 1.093077 3 6 0 1.233492 -0.012475 -0.651694 4 1 0 1.266989 -0.267160 -1.705586 5 1 0 2.122154 -0.310836 -0.106649 6 6 0 -1.164384 0.407086 -0.651641 7 1 0 -2.101544 0.428200 -0.106578 8 1 0 -1.282390 0.178969 -1.705542 9 1 0 2.520280 1.964776 -1.439199 10 6 0 1.583138 1.985877 -0.894098 11 6 0 0.422676 2.415737 -1.549776 12 1 0 1.701185 2.214047 0.159790 13 1 0 0.420821 2.405361 -2.638795 14 6 0 -0.814739 2.405435 -0.894004 15 1 0 -0.848213 2.660057 0.159902 16 1 0 -1.703422 2.703791 -1.439011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.400487 2.137970 0.000000 4 H 2.144267 3.083506 1.084747 0.000000 5 H 2.148379 2.457818 1.084350 1.813785 0.000000 6 C 1.400478 2.137967 2.434305 2.734408 3.407897 7 H 2.148380 2.457835 3.407904 3.793068 4.287867 8 H 2.144260 3.083508 2.734393 2.588119 3.793057 9 H 3.522079 4.084608 2.487068 2.573566 2.666947 10 C 2.712966 3.233409 2.043140 2.415500 2.487068 11 C 2.922794 3.613990 2.712966 2.816927 3.522079 12 H 2.816927 2.954530 2.415500 3.134413 2.573566 13 H 3.613990 4.466684 3.233409 2.954530 4.084608 14 C 2.712948 3.233382 3.178089 3.483536 4.077180 15 H 2.816850 2.954439 3.483477 4.064816 4.209553 16 H 3.522046 4.084558 4.077184 4.209626 5.049574 6 7 8 9 10 6 C 0.000000 7 H 1.084346 0.000000 8 H 1.084744 1.813785 0.000000 9 H 4.077180 5.049574 4.209554 0.000000 10 C 3.178088 4.077183 3.483476 1.084350 0.000000 11 C 2.712948 3.522046 2.816850 2.148379 1.400487 12 H 3.483535 4.209626 4.064815 1.813785 1.084747 13 H 3.233382 4.084558 2.954439 2.457819 2.137970 14 C 2.043132 2.487039 2.415459 3.407897 2.434305 15 H 2.415459 2.573526 3.134356 3.793057 2.734393 16 H 2.487039 2.666869 2.573526 4.287867 3.407904 11 12 13 14 15 11 C 0.000000 12 H 2.144267 0.000000 13 H 1.089070 3.083506 0.000000 14 C 1.400478 2.734407 2.137967 0.000000 15 H 2.144260 2.588119 3.083508 1.084744 0.000000 16 H 2.148380 3.793068 2.457835 1.084346 1.813785 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 -1.435428 -0.000009 -0.274277 2 1 0 -1.821158 -0.000016 -1.292750 3 6 0 -0.989103 1.217155 0.255506 4 1 0 -0.834674 1.294078 1.326445 5 1 0 -1.318205 2.143925 -0.201224 6 6 0 -0.989092 -1.217150 0.255525 7 1 0 -1.318170 -2.143941 -0.201174 8 1 0 -0.834604 -1.294041 1.326455 9 1 0 1.318202 2.143928 0.201224 10 6 0 0.989101 1.217156 -0.255506 11 6 0 1.435428 -0.000007 0.274277 12 1 0 0.834672 1.294079 -1.326445 13 1 0 1.821157 -0.000012 1.292750 14 6 0 0.989094 -1.217149 -0.255525 15 1 0 0.834606 -1.294039 -1.326455 16 1 0 1.318174 -2.143939 0.201174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148783 3.9337609 2.4144201 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4384311855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556480029 A.U. after 12 cycles Convg = 0.3220D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386653 -0.002230877 -0.000125666 2 1 0.000074000 0.000425547 0.000958598 3 6 -0.000741504 0.004191575 0.000102240 4 1 0.000031377 -0.000734692 -0.001776143 5 1 0.002276525 -0.001644024 0.001473232 6 6 0.002119354 0.003690418 0.000099568 7 1 -0.002701065 -0.000774479 0.001474719 8 1 -0.000280066 -0.000683311 -0.001776861 9 1 0.002699419 0.000773378 -0.001473389 10 6 -0.002120714 -0.003690776 -0.000102176 11 6 0.000393797 0.002229598 0.000125695 12 1 0.000279101 0.000680391 0.001776155 13 1 -0.000074942 -0.000425367 -0.000958604 14 6 0.000740378 -0.004190795 -0.000099672 15 1 -0.000031306 0.000737799 0.001776866 16 1 -0.002277701 0.001645613 -0.001474562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191575 RMS 0.001708096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002735448 RMS 0.001072471 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02103 0.00530 0.01906 0.01912 0.01996 Eigenvalues --- 0.02060 0.02227 0.02433 0.02633 0.02780 Eigenvalues --- 0.02854 0.03087 0.04500 0.05362 0.06507 Eigenvalues --- 0.08550 0.10416 0.10585 0.11121 0.11412 Eigenvalues --- 0.11845 0.13749 0.14223 0.14735 0.15169 Eigenvalues --- 0.18892 0.19051 0.23610 0.37303 0.37858 Eigenvalues --- 0.38229 0.39064 0.39487 0.39504 0.40635 Eigenvalues --- 0.42044 0.42698 0.42739 0.45703 0.50704 Eigenvalues --- 0.51319 0.530261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.08472 0.08470 -0.00563 -0.00824 R6 R7 R8 R9 R10 1 0.26144 0.40117 0.09624 0.09624 0.26144 R11 R12 R13 R14 R15 1 0.00823 0.00563 -0.40117 -0.09619 -0.26143 R16 R17 R18 R19 R20 1 -0.26143 -0.09619 -0.00824 -0.08472 -0.00563 R21 R22 R23 R24 A1 1 0.00000 0.08470 0.00563 0.00823 0.01101 A2 A3 A4 A5 A6 1 -0.01101 0.00000 0.05108 0.06334 0.03395 A7 A8 A9 A10 A11 1 -0.06334 -0.05108 -0.03394 0.06334 0.03395 A12 A13 A14 A15 A16 1 0.05108 0.01101 0.00000 -0.01101 -0.05108 A17 A18 D1 D2 D3 1 -0.06334 -0.03394 0.12960 -0.14674 0.12725 D4 D5 D6 D7 D8 1 -0.14909 -0.14678 0.12958 -0.14913 0.12723 D9 D10 D11 D12 D13 1 -0.14674 -0.14910 0.12960 0.12725 0.12723 D14 D15 D16 1 -0.14913 0.12958 -0.14678 RFO step: Lambda0=3.007460600D-12 Lambda=-8.18575790D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01519839 RMS(Int)= 0.00044468 Iteration 2 RMS(Cart)= 0.00032619 RMS(Int)= 0.00033445 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00033445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00097 0.00000 0.00318 0.00318 2.06122 R2 2.64654 0.00141 0.00000 0.00907 0.00907 2.65560 R3 2.64652 0.00142 0.00000 0.00908 0.00908 2.65560 R4 2.04987 0.00198 0.00000 0.00683 0.00682 2.05670 R5 2.04912 0.00273 0.00000 0.01015 0.01013 2.05925 R6 4.69988 0.00055 0.00000 -0.05001 -0.04998 4.64990 R7 3.86098 -0.00182 0.00000 -0.10751 -0.10759 3.75339 R8 4.56463 -0.00017 0.00000 -0.05940 -0.05939 4.50525 R9 4.56463 -0.00017 0.00000 -0.05940 -0.05939 4.50525 R10 4.69988 0.00055 0.00000 -0.05001 -0.04998 4.64990 R11 2.04912 0.00274 0.00000 0.01015 0.01013 2.05925 R12 2.04987 0.00198 0.00000 0.00684 0.00683 2.05670 R13 3.86096 -0.00182 0.00000 -0.10749 -0.10758 3.75338 R14 4.56456 -0.00016 0.00000 -0.05931 -0.05930 4.50526 R15 4.69982 0.00056 0.00000 -0.04995 -0.04992 4.64991 R16 4.69982 0.00056 0.00000 -0.04995 -0.04992 4.64991 R17 4.56456 -0.00016 0.00000 -0.05931 -0.05930 4.50526 R18 2.04912 0.00273 0.00000 0.01015 0.01013 2.05925 R19 2.64654 0.00141 0.00000 0.00907 0.00907 2.65560 R20 2.04987 0.00198 0.00000 0.00683 0.00682 2.05670 R21 2.05804 0.00097 0.00000 0.00318 0.00318 2.06122 R22 2.64652 0.00142 0.00000 0.00908 0.00908 2.65560 R23 2.04987 0.00198 0.00000 0.00684 0.00683 2.05670 R24 2.04912 0.00274 0.00000 0.01015 0.01013 2.05925 A1 2.05629 -0.00014 0.00000 -0.00314 -0.00337 2.05292 A2 2.05630 -0.00014 0.00000 -0.00315 -0.00338 2.05292 A3 2.10674 0.00015 0.00000 -0.00677 -0.00702 2.09972 A4 2.07199 -0.00025 0.00000 -0.00905 -0.00967 2.06232 A5 2.07915 -0.00013 0.00000 -0.01251 -0.01312 2.06604 A6 1.98061 -0.00003 0.00000 -0.01338 -0.01415 1.96646 A7 2.07917 -0.00013 0.00000 -0.01253 -0.01314 2.06604 A8 2.07199 -0.00025 0.00000 -0.00906 -0.00968 2.06232 A9 1.98062 -0.00002 0.00000 -0.01338 -0.01416 1.96646 A10 2.07915 -0.00013 0.00000 -0.01251 -0.01312 2.06604 A11 1.98061 -0.00003 0.00000 -0.01338 -0.01415 1.96646 A12 2.07199 -0.00025 0.00000 -0.00905 -0.00967 2.06232 A13 2.05629 -0.00014 0.00000 -0.00314 -0.00337 2.05292 A14 2.10674 0.00015 0.00000 -0.00677 -0.00702 2.09972 A15 2.05630 -0.00014 0.00000 -0.00315 -0.00338 2.05292 A16 2.07199 -0.00025 0.00000 -0.00906 -0.00968 2.06232 A17 2.07917 -0.00013 0.00000 -0.01253 -0.01314 2.06604 A18 1.98062 -0.00002 0.00000 -0.01338 -0.01416 1.96646 D1 2.88104 -0.00017 0.00000 -0.02288 -0.02269 2.85835 D2 0.33942 0.00055 0.00000 0.04400 0.04376 0.38318 D3 -0.64494 -0.00059 0.00000 -0.06118 -0.06095 -0.70590 D4 3.09663 0.00013 0.00000 0.00570 0.00549 3.10212 D5 -0.33942 -0.00055 0.00000 -0.04401 -0.04377 -0.38319 D6 -2.88110 0.00017 0.00000 0.02295 0.02275 -2.85835 D7 -3.09663 -0.00013 0.00000 -0.00571 -0.00551 -3.10213 D8 0.64488 0.00059 0.00000 0.06125 0.06102 0.70590 D9 0.33942 0.00055 0.00000 0.04400 0.04376 0.38318 D10 3.09663 0.00013 0.00000 0.00570 0.00549 3.10212 D11 2.88104 -0.00017 0.00000 -0.02288 -0.02269 2.85835 D12 -0.64494 -0.00059 0.00000 -0.06118 -0.06095 -0.70590 D13 0.64488 0.00059 0.00000 0.06125 0.06102 0.70590 D14 -3.09663 -0.00013 0.00000 -0.00571 -0.00551 -3.10213 D15 -2.88110 0.00017 0.00000 0.02295 0.02275 -2.85835 D16 -0.33942 -0.00055 0.00000 -0.04401 -0.04377 -0.38319 Item Value Threshold Converged? Maximum Force 0.002735 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.053397 0.001800 NO RMS Displacement 0.015191 0.001200 NO Predicted change in Energy=-4.402871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003228 -0.018714 0.000020 2 1 0 -0.001328 -0.008024 1.090717 3 6 0 1.240083 0.015187 -0.654084 4 1 0 1.274873 -0.262246 -1.705913 5 1 0 2.123341 -0.309516 -0.104641 6 6 0 -1.161197 0.435342 -0.654020 7 1 0 -2.102203 0.429820 -0.104530 8 1 0 -1.288171 0.186212 -1.705843 9 1 0 2.520948 1.963131 -1.441207 10 6 0 1.579946 1.957621 -0.891708 11 6 0 0.421973 2.411677 -1.545738 12 1 0 1.706933 2.206748 0.160116 13 1 0 0.420066 2.400989 -2.636435 14 6 0 -0.821334 2.377776 -0.891625 15 1 0 -0.856111 2.655207 0.160204 16 1 0 -1.704593 2.702491 -1.441058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090751 0.000000 3 C 1.405285 2.141488 0.000000 4 H 2.145474 3.084551 1.088358 0.000000 5 H 2.148910 2.456419 1.089708 1.812789 0.000000 6 C 1.405285 2.141489 2.437760 2.743637 3.412450 7 H 2.148909 2.456421 3.412449 3.801056 4.289737 8 H 2.145471 3.084549 2.743632 2.601982 3.801054 9 H 3.517998 4.081417 2.460622 2.564191 2.666350 10 C 2.684682 3.208456 1.986207 2.384074 2.460622 11 C 2.911523 3.603475 2.684682 2.811220 3.517997 12 H 2.811221 2.947777 2.384074 3.124847 2.564191 13 H 3.603475 4.457867 3.208456 2.947776 4.081416 14 C 2.684677 3.208447 3.144470 3.467977 4.063495 15 H 2.811214 2.947764 3.467968 4.066327 4.211515 16 H 3.517997 4.081408 4.063501 4.211535 5.050868 6 7 8 9 10 6 C 0.000000 7 H 1.089708 0.000000 8 H 1.088357 1.812787 0.000000 9 H 4.063495 5.050868 4.211515 0.000000 10 C 3.144470 4.063502 3.467968 1.089708 0.000000 11 C 2.684677 3.517997 2.811214 2.148911 1.405285 12 H 3.467977 4.211535 4.066327 1.812789 1.088358 13 H 3.208447 4.081408 2.947763 2.456419 2.141488 14 C 1.986206 2.460625 2.384080 3.412450 2.437760 15 H 2.384080 2.564211 3.124859 3.801054 2.743632 16 H 2.460625 2.666352 2.564211 4.289737 3.412449 11 12 13 14 15 11 C 0.000000 12 H 2.145474 0.000000 13 H 1.090751 3.084551 0.000000 14 C 1.405285 2.743637 2.141489 0.000000 15 H 2.145471 2.601982 3.084549 1.088357 0.000000 16 H 2.148909 3.801056 2.456421 1.089708 1.812787 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 -1.431895 -0.000001 -0.262521 2 1 0 -1.824696 -0.000004 -1.280090 3 6 0 -0.960125 1.218881 0.253797 4 1 0 -0.819975 1.300998 1.329965 5 1 0 -1.318850 2.144868 -0.194899 6 6 0 -0.960124 -1.218879 0.253805 7 1 0 -1.318857 -2.144869 -0.194877 8 1 0 -0.819974 -1.300984 1.329974 9 1 0 1.318853 2.144867 0.194899 10 6 0 0.960127 1.218880 -0.253797 11 6 0 1.431895 -0.000003 0.262521 12 1 0 0.819977 1.300997 -1.329965 13 1 0 1.824696 -0.000006 1.280090 14 6 0 0.960122 -1.218880 -0.253805 15 1 0 0.819972 -1.300985 -1.329974 16 1 0 1.318855 -2.144870 0.194877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5125064 4.0358575 2.4462962 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2767654023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556955383 A.U. after 11 cycles Convg = 0.7043D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114879 -0.000660331 0.000953941 2 1 0.000019957 0.000114462 -0.000109070 3 6 0.000636404 0.000520106 -0.000484819 4 1 -0.000031555 -0.000005907 0.000002293 5 1 0.000012236 0.000100825 -0.000044553 6 6 -0.000421780 0.000705637 -0.000484495 7 1 0.000022265 0.000099397 -0.000044202 8 1 0.000027531 -0.000015872 0.000001749 9 1 -0.000022724 -0.000098993 0.000044546 10 6 0.000422014 -0.000705314 0.000484796 11 6 0.000116101 0.000660130 -0.000953942 12 1 -0.000027677 0.000016273 -0.000002290 13 1 -0.000020085 -0.000114438 0.000109071 14 6 -0.000636287 -0.000520500 0.000484519 15 1 0.000031286 0.000005577 -0.000001747 16 1 -0.000012808 -0.000101052 0.000044203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953942 RMS 0.000366995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000681424 RMS 0.000207450 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02099 0.00444 0.01906 0.01912 0.01981 Eigenvalues --- 0.02059 0.02223 0.02431 0.02627 0.02776 Eigenvalues --- 0.02833 0.03130 0.04500 0.05361 0.06489 Eigenvalues --- 0.08549 0.10418 0.10578 0.11114 0.11408 Eigenvalues --- 0.11822 0.13745 0.14213 0.14734 0.15176 Eigenvalues --- 0.18881 0.19008 0.23663 0.37264 0.37850 Eigenvalues --- 0.38233 0.39054 0.39467 0.39468 0.40621 Eigenvalues --- 0.42045 0.42700 0.42735 0.45698 0.50701 Eigenvalues --- 0.51303 0.529331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.08454 0.08452 -0.00552 -0.00795 R6 R7 R8 R9 R10 1 0.26099 0.40251 0.09610 0.09610 0.26099 R11 R12 R13 R14 R15 1 0.00794 0.00551 -0.40251 -0.09605 -0.26098 R16 R17 R18 R19 R20 1 -0.26098 -0.09605 -0.00795 -0.08454 -0.00552 R21 R22 R23 R24 A1 1 0.00000 0.08452 0.00551 0.00794 0.01092 A2 A3 A4 A5 A6 1 -0.01092 0.00000 0.05666 0.06867 0.04051 A7 A8 A9 A10 A11 1 -0.06868 -0.05666 -0.04051 0.06867 0.04051 A12 A13 A14 A15 A16 1 0.05666 0.01092 0.00000 -0.01092 -0.05666 A17 A18 D1 D2 D3 1 -0.06868 -0.04051 0.12796 -0.14469 0.12538 D4 D5 D6 D7 D8 1 -0.14727 -0.14473 0.12793 -0.14730 0.12537 D9 D10 D11 D12 D13 1 -0.14469 -0.14727 0.12796 0.12538 0.12537 D14 D15 D16 1 -0.14730 0.12793 -0.14473 RFO step: Lambda0=1.242062009D-15 Lambda=-5.69074751D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704819 RMS(Int)= 0.00003972 Iteration 2 RMS(Cart)= 0.00003709 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06122 -0.00011 0.00000 -0.00038 -0.00038 2.06084 R2 2.65560 0.00068 0.00000 0.00393 0.00393 2.65953 R3 2.65560 0.00068 0.00000 0.00393 0.00393 2.65953 R4 2.05670 0.00001 0.00000 0.00050 0.00050 2.05719 R5 2.05925 0.00006 0.00000 0.00068 0.00068 2.05993 R6 4.64990 -0.00017 0.00000 -0.03195 -0.03195 4.61795 R7 3.75339 -0.00010 0.00000 -0.03738 -0.03738 3.71600 R8 4.50525 -0.00002 0.00000 -0.02095 -0.02095 4.48429 R9 4.50525 -0.00002 0.00000 -0.02095 -0.02095 4.48429 R10 4.64990 -0.00017 0.00000 -0.03195 -0.03195 4.61795 R11 2.05925 0.00006 0.00000 0.00068 0.00068 2.05993 R12 2.05670 0.00001 0.00000 0.00050 0.00050 2.05720 R13 3.75338 -0.00010 0.00000 -0.03739 -0.03739 3.71600 R14 4.50526 -0.00003 0.00000 -0.02098 -0.02098 4.48428 R15 4.64991 -0.00017 0.00000 -0.03197 -0.03197 4.61794 R16 4.64991 -0.00017 0.00000 -0.03197 -0.03197 4.61794 R17 4.50526 -0.00003 0.00000 -0.02098 -0.02098 4.48428 R18 2.05925 0.00006 0.00000 0.00068 0.00068 2.05993 R19 2.65560 0.00068 0.00000 0.00393 0.00393 2.65953 R20 2.05670 0.00001 0.00000 0.00050 0.00050 2.05719 R21 2.06122 -0.00011 0.00000 -0.00038 -0.00038 2.06084 R22 2.65560 0.00068 0.00000 0.00393 0.00393 2.65953 R23 2.05670 0.00001 0.00000 0.00050 0.00050 2.05720 R24 2.05925 0.00006 0.00000 0.00068 0.00068 2.05993 A1 2.05292 0.00015 0.00000 0.00025 0.00021 2.05313 A2 2.05292 0.00015 0.00000 0.00025 0.00021 2.05313 A3 2.09972 -0.00037 0.00000 -0.00609 -0.00612 2.09360 A4 2.06232 -0.00007 0.00000 -0.00324 -0.00326 2.05905 A5 2.06604 0.00003 0.00000 -0.00190 -0.00193 2.06411 A6 1.96646 0.00001 0.00000 -0.00313 -0.00317 1.96329 A7 2.06604 0.00003 0.00000 -0.00190 -0.00193 2.06411 A8 2.06232 -0.00007 0.00000 -0.00323 -0.00326 2.05906 A9 1.96646 0.00001 0.00000 -0.00313 -0.00317 1.96329 A10 2.06604 0.00003 0.00000 -0.00190 -0.00193 2.06411 A11 1.96646 0.00001 0.00000 -0.00313 -0.00317 1.96329 A12 2.06232 -0.00007 0.00000 -0.00324 -0.00327 2.05905 A13 2.05292 0.00015 0.00000 0.00025 0.00021 2.05313 A14 2.09972 -0.00037 0.00000 -0.00609 -0.00612 2.09360 A15 2.05292 0.00015 0.00000 0.00025 0.00021 2.05313 A16 2.06232 -0.00007 0.00000 -0.00323 -0.00326 2.05906 A17 2.06604 0.00003 0.00000 -0.00190 -0.00193 2.06411 A18 1.96646 0.00001 0.00000 -0.00313 -0.00317 1.96329 D1 2.85835 0.00004 0.00000 -0.00324 -0.00323 2.85511 D2 0.38318 0.00010 0.00000 0.01078 0.01076 0.39394 D3 -0.70590 -0.00008 0.00000 -0.01755 -0.01754 -0.72344 D4 3.10212 -0.00002 0.00000 -0.00353 -0.00354 3.09858 D5 -0.38319 -0.00010 0.00000 -0.01076 -0.01075 -0.39394 D6 -2.85835 -0.00004 0.00000 0.00324 0.00323 -2.85511 D7 -3.10213 0.00002 0.00000 0.00355 0.00355 -3.09858 D8 0.70590 0.00008 0.00000 0.01755 0.01754 0.72344 D9 0.38318 0.00010 0.00000 0.01078 0.01076 0.39394 D10 3.10212 -0.00002 0.00000 -0.00353 -0.00354 3.09858 D11 2.85835 0.00004 0.00000 -0.00324 -0.00323 2.85511 D12 -0.70590 -0.00008 0.00000 -0.01755 -0.01754 -0.72344 D13 0.70590 0.00008 0.00000 0.01755 0.01754 0.72344 D14 -3.10213 0.00002 0.00000 0.00355 0.00355 -3.09858 D15 -2.85835 -0.00004 0.00000 0.00324 0.00323 -2.85511 D16 -0.38319 -0.00010 0.00000 -0.01076 -0.01075 -0.39394 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.018139 0.001800 NO RMS Displacement 0.007044 0.001200 NO Predicted change in Energy=-2.875955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002939 -0.017081 -0.000291 2 1 0 -0.000525 -0.003482 1.090170 3 6 0 1.241410 0.024784 -0.656425 4 1 0 1.274584 -0.258805 -1.706936 5 1 0 2.125243 -0.301767 -0.108287 6 6 0 -1.159185 0.444821 -0.656349 7 1 0 -2.101355 0.437770 -0.108153 8 1 0 -1.286745 0.189357 -1.706854 9 1 0 2.520106 1.955197 -1.437561 10 6 0 1.577935 1.948144 -0.889367 11 6 0 0.421690 2.410044 -1.545428 12 1 0 1.705492 2.203609 0.161139 13 1 0 0.419279 2.396444 -2.635888 14 6 0 -0.822661 2.368177 -0.889296 15 1 0 -0.855838 2.651764 0.161215 16 1 0 -1.706494 2.694725 -1.437435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090548 0.000000 3 C 1.407363 2.143314 0.000000 4 H 2.145491 3.084621 1.088621 0.000000 5 H 2.149853 2.458488 1.090070 1.811393 0.000000 6 C 1.407363 2.143314 2.437066 2.742636 3.412511 7 H 2.149854 2.458489 3.412512 3.799774 4.290810 8 H 2.145492 3.084622 2.742637 2.600241 3.799774 9 H 3.510183 4.071784 2.443713 2.554543 2.648919 10 C 2.674272 3.196708 1.966424 2.372986 2.443713 11 C 2.908383 3.598575 2.674272 2.806468 3.510183 12 H 2.806468 2.940211 2.372986 3.120715 2.554543 13 H 3.598575 4.451897 3.196708 2.940212 4.071784 14 C 2.674272 3.196710 3.131471 3.459480 4.053235 15 H 2.806467 2.940213 3.459481 4.062031 4.205095 16 H 3.510182 4.071786 4.053233 4.205091 5.042600 6 7 8 9 10 6 C 0.000000 7 H 1.090070 0.000000 8 H 1.088621 1.811393 0.000000 9 H 4.053235 5.042600 4.205095 0.000000 10 C 3.131470 4.053233 3.459481 1.090070 0.000000 11 C 2.674272 3.510182 2.806467 2.149853 1.407363 12 H 3.459480 4.205091 4.062031 1.811393 1.088621 13 H 3.196710 4.071786 2.940213 2.458488 2.143314 14 C 1.966421 2.443709 2.372979 3.412511 2.437066 15 H 2.372979 2.554534 3.120707 3.799774 2.742637 16 H 2.443709 2.648915 2.554534 4.290810 3.412512 11 12 13 14 15 11 C 0.000000 12 H 2.145491 0.000000 13 H 1.090548 3.084621 0.000000 14 C 1.407363 2.742636 2.143314 0.000000 15 H 2.145492 2.600241 3.084622 1.088621 0.000000 16 H 2.149854 3.799774 2.458489 1.090070 1.811393 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 -1.430745 0.000000 0.260079 2 1 0 -1.822681 -0.000001 1.277763 3 6 0 -0.949775 -1.218532 -0.254233 4 1 0 -0.813923 -1.300119 -1.331257 5 1 0 -1.310482 -2.145404 0.191918 6 6 0 -0.949773 1.218533 -0.254229 7 1 0 -1.310477 2.145405 0.191924 8 1 0 -0.813920 1.300123 -1.331254 9 1 0 1.310480 -2.145405 -0.191918 10 6 0 0.949774 -1.218533 0.254233 11 6 0 1.430745 -0.000001 -0.260079 12 1 0 0.813922 -1.300119 1.331257 13 1 0 1.822681 -0.000003 -1.277763 14 6 0 0.949774 1.218533 0.254229 15 1 0 0.813921 1.300122 1.331254 16 1 0 1.310479 2.145404 -0.191924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150644 4.0747192 2.4607300 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6717893565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573370. SCF Done: E(RB+HF-LYP) = -234.556982323 A.U. after 12 cycles Convg = 0.4224D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034218 -0.000195507 0.000205092 2 1 0.000004287 0.000024705 -0.000015945 3 6 0.000245281 -0.000034380 0.000018993 4 1 -0.000008369 -0.000000207 0.000022107 5 1 -0.000130332 -0.000021772 -0.000055400 6 6 -0.000242515 0.000051173 0.000018401 7 1 0.000115308 -0.000064869 -0.000055398 8 1 0.000007820 -0.000003420 0.000022339 9 1 -0.000115192 0.000064730 0.000055406 10 6 0.000242387 -0.000050941 -0.000019002 11 6 0.000034195 0.000195521 -0.000205099 12 1 -0.000007803 0.000003035 -0.000022109 13 1 -0.000004354 -0.000024694 0.000015941 14 6 -0.000245499 0.000034196 -0.000018375 15 1 0.000008518 0.000000567 -0.000022340 16 1 0.000130486 0.000021864 0.000055387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245499 RMS 0.000101664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163967 RMS 0.000068508 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02098 0.00492 0.01906 0.01911 0.01974 Eigenvalues --- 0.02059 0.02222 0.02430 0.02626 0.02775 Eigenvalues --- 0.02818 0.03123 0.04499 0.05360 0.06508 Eigenvalues --- 0.08547 0.10417 0.10575 0.11112 0.11404 Eigenvalues --- 0.11817 0.13741 0.14211 0.14733 0.15175 Eigenvalues --- 0.18877 0.18995 0.23630 0.37247 0.37848 Eigenvalues --- 0.38232 0.39050 0.39464 0.39496 0.40617 Eigenvalues --- 0.42044 0.42713 0.42735 0.45697 0.50701 Eigenvalues --- 0.51300 0.529471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.08449 -0.08447 0.00548 0.00787 R6 R7 R8 R9 R10 1 -0.26084 -0.40285 -0.09604 -0.09604 -0.26084 R11 R12 R13 R14 R15 1 -0.00786 -0.00548 0.40291 0.09603 0.26088 R16 R17 R18 R19 R20 1 0.26088 0.09603 0.00787 0.08449 0.00548 R21 R22 R23 R24 A1 1 0.00000 -0.08447 -0.00548 -0.00786 -0.01089 A2 A3 A4 A5 A6 1 0.01089 0.00000 -0.05783 -0.06978 -0.04191 A7 A8 A9 A10 A11 1 0.06979 0.05784 0.04192 -0.06978 -0.04191 A12 A13 A14 A15 A16 1 -0.05783 -0.01089 0.00000 0.01089 0.05784 A17 A18 D1 D2 D3 1 0.06979 0.04192 -0.12760 0.14418 -0.12492 D4 D5 D6 D7 D8 1 0.14686 0.14424 -0.12758 0.14689 -0.12493 D9 D10 D11 D12 D13 1 0.14418 0.14686 -0.12760 -0.12492 -0.12493 D14 D15 D16 1 0.14689 -0.12758 0.14424 RFO step: Lambda0=2.002177937D-12 Lambda=-1.52753827D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089150 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06084 -0.00002 0.00000 -0.00004 -0.00004 2.06079 R2 2.65953 0.00016 0.00000 0.00027 0.00027 2.65980 R3 2.65953 0.00016 0.00000 0.00027 0.00027 2.65980 R4 2.05719 0.00000 0.00000 -0.00005 -0.00005 2.05714 R5 2.05993 -0.00016 0.00000 -0.00030 -0.00030 2.05963 R6 4.61795 0.00006 0.00000 0.00325 0.00325 4.62119 R7 3.71600 0.00009 0.00000 0.00213 0.00213 3.71813 R8 4.48429 -0.00003 0.00000 0.00097 0.00097 4.48526 R9 4.48429 -0.00003 0.00000 0.00097 0.00097 4.48526 R10 4.61795 0.00006 0.00000 0.00325 0.00325 4.62119 R11 2.05993 -0.00016 0.00000 -0.00030 -0.00030 2.05963 R12 2.05720 0.00000 0.00000 -0.00005 -0.00005 2.05714 R13 3.71600 0.00009 0.00000 0.00214 0.00214 3.71813 R14 4.48428 -0.00003 0.00000 0.00098 0.00098 4.48527 R15 4.61794 0.00006 0.00000 0.00325 0.00325 4.62120 R16 4.61794 0.00006 0.00000 0.00325 0.00325 4.62120 R17 4.48428 -0.00003 0.00000 0.00098 0.00098 4.48527 R18 2.05993 -0.00016 0.00000 -0.00030 -0.00030 2.05963 R19 2.65953 0.00016 0.00000 0.00027 0.00027 2.65980 R20 2.05719 0.00000 0.00000 -0.00005 -0.00005 2.05714 R21 2.06084 -0.00002 0.00000 -0.00004 -0.00004 2.06079 R22 2.65953 0.00016 0.00000 0.00027 0.00027 2.65980 R23 2.05720 0.00000 0.00000 -0.00005 -0.00005 2.05714 R24 2.05993 -0.00016 0.00000 -0.00030 -0.00030 2.05963 A1 2.05313 0.00003 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00003 0.00000 0.00001 0.00001 2.05314 A3 2.09360 -0.00007 0.00000 -0.00008 -0.00008 2.09352 A4 2.05905 -0.00003 0.00000 -0.00022 -0.00022 2.05884 A5 2.06411 -0.00002 0.00000 -0.00027 -0.00027 2.06383 A6 1.96329 0.00001 0.00000 0.00007 0.00007 1.96336 A7 2.06411 -0.00002 0.00000 -0.00027 -0.00027 2.06383 A8 2.05906 -0.00003 0.00000 -0.00022 -0.00022 2.05884 A9 1.96329 0.00001 0.00000 0.00007 0.00007 1.96336 A10 2.06411 -0.00002 0.00000 -0.00027 -0.00027 2.06383 A11 1.96329 0.00001 0.00000 0.00007 0.00007 1.96336 A12 2.05905 -0.00003 0.00000 -0.00022 -0.00022 2.05884 A13 2.05313 0.00003 0.00000 0.00001 0.00001 2.05314 A14 2.09360 -0.00007 0.00000 -0.00008 -0.00008 2.09352 A15 2.05313 0.00003 0.00000 0.00001 0.00001 2.05314 A16 2.05906 -0.00003 0.00000 -0.00022 -0.00022 2.05884 A17 2.06411 -0.00002 0.00000 -0.00027 -0.00027 2.06383 A18 1.96329 0.00001 0.00000 0.00007 0.00007 1.96336 D1 2.85511 -0.00001 0.00000 0.00028 0.00028 2.85540 D2 0.39394 0.00004 0.00000 0.00089 0.00089 0.39484 D3 -0.72344 -0.00004 0.00000 0.00014 0.00015 -0.72329 D4 3.09858 0.00000 0.00000 0.00075 0.00075 3.09933 D5 -0.39394 -0.00004 0.00000 -0.00089 -0.00089 -0.39484 D6 -2.85511 0.00001 0.00000 -0.00028 -0.00028 -2.85540 D7 -3.09858 0.00000 0.00000 -0.00075 -0.00075 -3.09933 D8 0.72344 0.00004 0.00000 -0.00014 -0.00014 0.72329 D9 0.39394 0.00004 0.00000 0.00089 0.00089 0.39484 D10 3.09858 0.00000 0.00000 0.00075 0.00075 3.09933 D11 2.85511 -0.00001 0.00000 0.00028 0.00028 2.85540 D12 -0.72344 -0.00004 0.00000 0.00014 0.00014 -0.72329 D13 0.72344 0.00004 0.00000 -0.00014 -0.00014 0.72329 D14 -3.09858 0.00000 0.00000 -0.00075 -0.00075 -3.09933 D15 -2.85511 0.00001 0.00000 -0.00028 -0.00028 -2.85540 D16 -0.39394 -0.00004 0.00000 -0.00089 -0.00089 -0.39484 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.002553 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-7.637729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003056 -0.017743 0.000161 2 1 0 -0.000651 -0.004188 1.090599 3 6 0 1.241415 0.024254 -0.656042 4 1 0 1.274328 -0.259062 -1.706604 5 1 0 2.124856 -0.303057 -0.108045 6 6 0 -1.159370 0.444321 -0.655969 7 1 0 -2.101430 0.436419 -0.107916 8 1 0 -1.286588 0.189023 -1.706527 9 1 0 2.520179 1.956542 -1.437803 10 6 0 1.578120 1.948641 -0.889750 11 6 0 0.421805 2.410705 -1.545880 12 1 0 1.705339 2.203938 0.160808 13 1 0 0.419400 2.397151 -2.636317 14 6 0 -0.822665 2.368710 -0.889676 15 1 0 -0.855577 2.652026 0.160887 16 1 0 -1.706106 2.696021 -1.437672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090525 0.000000 3 C 1.407506 2.143430 0.000000 4 H 2.145459 3.084620 1.088592 0.000000 5 H 2.149679 2.458424 1.089909 1.811278 0.000000 6 C 1.407506 2.143430 2.437258 2.742530 3.412468 7 H 2.149679 2.458424 3.412468 3.799374 4.290492 8 H 2.145458 3.084620 2.742529 2.599822 3.799373 9 H 3.511731 4.073312 2.445430 2.556033 2.651477 10 C 2.675579 3.198100 1.967551 2.373498 2.445430 11 C 2.910001 3.600167 2.675579 2.807185 3.511732 12 H 2.807185 2.941214 2.373498 3.120797 2.556033 13 H 3.600167 4.453401 3.198100 2.941214 4.073312 14 C 2.675579 3.198099 3.132329 3.459760 4.054277 15 H 2.807185 2.941213 3.459759 4.061828 4.205689 16 H 3.511732 4.073311 4.054278 4.205690 5.043674 6 7 8 9 10 6 C 0.000000 7 H 1.089909 0.000000 8 H 1.088592 1.811278 0.000000 9 H 4.054277 5.043674 4.205689 0.000000 10 C 3.132329 4.054278 3.459759 1.089909 0.000000 11 C 2.675579 3.511732 2.807185 2.149679 1.407506 12 H 3.459760 4.205690 4.061828 1.811278 1.088592 13 H 3.198099 4.073311 2.941213 2.458424 2.143430 14 C 1.967552 2.445431 2.373500 3.412468 2.437258 15 H 2.373500 2.556035 3.120799 3.799373 2.742529 16 H 2.445431 2.651478 2.556035 4.290492 3.412468 11 12 13 14 15 11 C 0.000000 12 H 2.145459 0.000000 13 H 1.090525 3.084620 0.000000 14 C 1.407506 2.742530 2.143430 0.000000 15 H 2.145458 2.599822 3.084620 1.088592 0.000000 16 H 2.149679 3.799374 2.458424 1.089909 1.811278 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 1.431567 0.000000 0.260080 2 1 0 1.823659 0.000000 1.277679 3 6 0 0.950371 1.218629 -0.254183 4 1 0 0.814164 1.299911 -1.331158 5 1 0 1.311836 2.145246 0.191491 6 6 0 0.950371 -1.218629 -0.254184 7 1 0 1.311837 -2.145246 0.191489 8 1 0 0.814164 -1.299910 -1.331159 9 1 0 -1.311836 2.145246 -0.191491 10 6 0 -0.950371 1.218629 0.254183 11 6 0 -1.431568 0.000000 -0.260080 12 1 0 -0.814164 1.299911 1.331158 13 1 0 -1.823659 -0.000001 -1.277679 14 6 0 -0.950371 -1.218629 0.254184 15 1 0 -0.814164 -1.299910 1.331159 16 1 0 -1.311836 -2.145246 -0.191490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5149431 4.0704288 2.4590503 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6232709072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573370. SCF Done: E(RB+HF-LYP) = -234.556982987 A.U. after 12 cycles Convg = 0.3843D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006487 0.000037101 0.000018953 2 1 0.000001061 0.000006053 0.000000150 3 6 0.000038878 -0.000027129 -0.000023391 4 1 -0.000000455 -0.000002835 0.000008591 5 1 -0.000012844 0.000017858 -0.000009929 6 6 -0.000045789 -0.000012426 -0.000023250 7 1 0.000018166 0.000012473 -0.000009957 8 1 -0.000000540 -0.000002721 0.000008576 9 1 -0.000018144 -0.000012436 0.000009930 10 6 0.000045778 0.000012316 0.000023387 11 6 -0.000006498 -0.000037103 -0.000018952 12 1 0.000000534 0.000002821 -0.000008591 13 1 -0.000001057 -0.000006054 -0.000000148 14 6 -0.000038842 0.000027241 0.000023249 15 1 0.000000414 0.000002741 -0.000008575 16 1 0.000012851 -0.000017901 0.000009957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045789 RMS 0.000019074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028422 RMS 0.000013422 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.02098 0.00279 0.01906 0.01911 0.01955 Eigenvalues --- 0.02059 0.02222 0.02430 0.02625 0.02775 Eigenvalues --- 0.02841 0.03434 0.04499 0.05360 0.06681 Eigenvalues --- 0.08547 0.10417 0.10575 0.11112 0.11404 Eigenvalues --- 0.11826 0.13741 0.14211 0.14733 0.15222 Eigenvalues --- 0.18877 0.18995 0.23665 0.37248 0.37848 Eigenvalues --- 0.38223 0.39050 0.39360 0.39463 0.40617 Eigenvalues --- 0.42045 0.42710 0.42735 0.45697 0.50701 Eigenvalues --- 0.51299 0.528621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.08449 -0.08446 0.00548 0.00786 R6 R7 R8 R9 R10 1 -0.26073 -0.40274 -0.09592 -0.09592 -0.26073 R11 R12 R13 R14 R15 1 -0.00786 -0.00549 0.40303 0.09616 0.26098 R16 R17 R18 R19 R20 1 0.26098 0.09616 0.00786 0.08449 0.00548 R21 R22 R23 R24 A1 1 0.00000 -0.08446 -0.00549 -0.00786 -0.01089 A2 A3 A4 A5 A6 1 0.01089 0.00002 -0.05789 -0.06985 -0.04198 A7 A8 A9 A10 A11 1 0.06986 0.05791 0.04200 -0.06985 -0.04198 A12 A13 A14 A15 A16 1 -0.05789 -0.01089 0.00002 0.01089 0.05791 A17 A18 D1 D2 D3 1 0.06986 0.04200 -0.12753 0.14418 -0.12482 D4 D5 D6 D7 D8 1 0.14689 0.14420 -0.12760 0.14682 -0.12498 D9 D10 D11 D12 D13 1 0.14418 0.14689 -0.12753 -0.12482 -0.12499 D14 D15 D16 1 0.14681 -0.12760 0.14420 RFO step: Lambda0=2.744766220D-13 Lambda=-9.31003040D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025397 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.65980 0.00002 0.00000 -0.00004 -0.00004 2.65977 R3 2.65980 0.00002 0.00000 -0.00003 -0.00003 2.65977 R4 2.05714 -0.00002 0.00000 -0.00003 -0.00003 2.05711 R5 2.05963 -0.00001 0.00000 -0.00007 -0.00007 2.05956 R6 4.62119 -0.00002 0.00000 0.00036 0.00036 4.62155 R7 3.71813 -0.00001 0.00000 0.00094 0.00094 3.71907 R8 4.48526 0.00002 0.00000 0.00094 0.00094 4.48621 R9 4.48526 0.00002 0.00000 0.00094 0.00094 4.48621 R10 4.62119 -0.00002 0.00000 0.00036 0.00036 4.62155 R11 2.05963 -0.00001 0.00000 -0.00007 -0.00007 2.05956 R12 2.05714 -0.00002 0.00000 -0.00003 -0.00003 2.05711 R13 3.71813 -0.00001 0.00000 0.00093 0.00093 3.71907 R14 4.48527 0.00002 0.00000 0.00094 0.00094 4.48620 R15 4.62120 -0.00002 0.00000 0.00035 0.00035 4.62155 R16 4.62120 -0.00002 0.00000 0.00035 0.00035 4.62155 R17 4.48527 0.00002 0.00000 0.00094 0.00094 4.48620 R18 2.05963 -0.00001 0.00000 -0.00007 -0.00007 2.05956 R19 2.65980 0.00002 0.00000 -0.00004 -0.00004 2.65977 R20 2.05714 -0.00002 0.00000 -0.00003 -0.00003 2.05711 R21 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R22 2.65980 0.00002 0.00000 -0.00004 -0.00004 2.65977 R23 2.05714 -0.00002 0.00000 -0.00003 -0.00003 2.05711 R24 2.05963 -0.00001 0.00000 -0.00007 -0.00007 2.05956 A1 2.05314 -0.00001 0.00000 0.00000 0.00000 2.05314 A2 2.05314 -0.00001 0.00000 0.00000 0.00000 2.05314 A3 2.09352 0.00003 0.00000 0.00015 0.00015 2.09367 A4 2.05884 0.00001 0.00000 0.00010 0.00010 2.05894 A5 2.06383 0.00000 0.00000 0.00014 0.00014 2.06397 A6 1.96336 0.00000 0.00000 0.00013 0.00013 1.96350 A7 2.06383 0.00000 0.00000 0.00014 0.00014 2.06397 A8 2.05884 0.00001 0.00000 0.00010 0.00010 2.05894 A9 1.96336 0.00000 0.00000 0.00013 0.00013 1.96350 A10 2.06383 0.00000 0.00000 0.00014 0.00014 2.06397 A11 1.96336 0.00000 0.00000 0.00013 0.00013 1.96350 A12 2.05884 0.00001 0.00000 0.00010 0.00010 2.05894 A13 2.05314 -0.00001 0.00000 0.00000 0.00000 2.05314 A14 2.09352 0.00003 0.00000 0.00015 0.00015 2.09367 A15 2.05314 -0.00001 0.00000 0.00000 0.00000 2.05314 A16 2.05884 0.00001 0.00000 0.00010 0.00010 2.05894 A17 2.06383 0.00000 0.00000 0.00014 0.00014 2.06397 A18 1.96336 0.00000 0.00000 0.00013 0.00013 1.96350 D1 2.85540 0.00000 0.00000 0.00038 0.00038 2.85577 D2 0.39484 0.00000 0.00000 -0.00024 -0.00024 0.39460 D3 -0.72329 0.00002 0.00000 0.00074 0.00074 -0.72255 D4 3.09933 0.00001 0.00000 0.00013 0.00013 3.09946 D5 -0.39484 0.00000 0.00000 0.00024 0.00024 -0.39460 D6 -2.85540 0.00000 0.00000 -0.00037 -0.00037 -2.85577 D7 -3.09933 -0.00001 0.00000 -0.00013 -0.00013 -3.09946 D8 0.72329 -0.00002 0.00000 -0.00074 -0.00074 0.72255 D9 0.39484 0.00000 0.00000 -0.00024 -0.00024 0.39460 D10 3.09933 0.00001 0.00000 0.00013 0.00013 3.09946 D11 2.85540 0.00000 0.00000 0.00038 0.00038 2.85577 D12 -0.72329 0.00002 0.00000 0.00074 0.00074 -0.72255 D13 0.72329 -0.00002 0.00000 -0.00074 -0.00074 0.72255 D14 -3.09933 -0.00001 0.00000 -0.00013 -0.00013 -3.09946 D15 -2.85540 0.00000 0.00000 -0.00037 -0.00037 -2.85577 D16 -0.39484 0.00000 0.00000 0.00024 0.00024 -0.39460 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-4.654908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,9) 2.4454 -DE/DX = 0.0 ! ! R7 R(3,10) 1.9676 -DE/DX = 0.0 ! ! R8 R(3,12) 2.3735 -DE/DX = 0.0 ! ! R9 R(4,10) 2.3735 -DE/DX = 0.0 ! ! R10 R(5,10) 2.4454 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9676 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3735 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4454 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4454 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3735 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(11,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6364 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6364 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.95 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9627 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2489 -DE/DX = 0.0 ! ! A6 A(4,3,5) 112.4924 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.2489 -DE/DX = 0.0 ! ! A8 A(1,6,8) 117.9627 -DE/DX = 0.0 ! ! A9 A(7,6,8) 112.4924 -DE/DX = 0.0 ! ! A10 A(9,10,11) 118.2489 -DE/DX = 0.0 ! ! A11 A(9,10,12) 112.4924 -DE/DX = 0.0 ! ! A12 A(11,10,12) 117.9627 -DE/DX = 0.0 ! ! A13 A(10,11,13) 117.6364 -DE/DX = 0.0 ! ! A14 A(10,11,14) 119.95 -DE/DX = 0.0 ! ! A15 A(13,11,14) 117.6364 -DE/DX = 0.0 ! ! A16 A(11,14,15) 117.9627 -DE/DX = 0.0 ! ! A17 A(11,14,16) 118.2489 -DE/DX = 0.0 ! ! A18 A(15,14,16) 112.4924 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.6023 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 22.6224 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -41.4416 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 177.5785 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -22.6224 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -163.6023 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.5786 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 41.4416 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 22.6224 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.5785 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 163.6023 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -41.4416 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) 41.4416 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) -177.5786 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -163.6023 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -22.6224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003056 -0.017743 0.000161 2 1 0 -0.000651 -0.004188 1.090599 3 6 0 1.241415 0.024254 -0.656042 4 1 0 1.274328 -0.259062 -1.706604 5 1 0 2.124856 -0.303057 -0.108045 6 6 0 -1.159370 0.444321 -0.655969 7 1 0 -2.101430 0.436419 -0.107916 8 1 0 -1.286588 0.189023 -1.706527 9 1 0 2.520179 1.956542 -1.437803 10 6 0 1.578120 1.948641 -0.889750 11 6 0 0.421805 2.410705 -1.545880 12 1 0 1.705339 2.203938 0.160808 13 1 0 0.419400 2.397151 -2.636317 14 6 0 -0.822665 2.368710 -0.889676 15 1 0 -0.855577 2.652026 0.160887 16 1 0 -1.706106 2.696021 -1.437672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090525 0.000000 3 C 1.407506 2.143430 0.000000 4 H 2.145459 3.084620 1.088592 0.000000 5 H 2.149679 2.458424 1.089909 1.811278 0.000000 6 C 1.407506 2.143430 2.437258 2.742530 3.412468 7 H 2.149679 2.458424 3.412468 3.799374 4.290492 8 H 2.145458 3.084620 2.742529 2.599822 3.799373 9 H 3.511731 4.073312 2.445430 2.556033 2.651477 10 C 2.675579 3.198100 1.967551 2.373498 2.445430 11 C 2.910001 3.600167 2.675579 2.807185 3.511732 12 H 2.807185 2.941214 2.373498 3.120797 2.556033 13 H 3.600167 4.453401 3.198100 2.941214 4.073312 14 C 2.675579 3.198099 3.132329 3.459760 4.054277 15 H 2.807185 2.941213 3.459759 4.061828 4.205689 16 H 3.511732 4.073311 4.054278 4.205690 5.043674 6 7 8 9 10 6 C 0.000000 7 H 1.089909 0.000000 8 H 1.088592 1.811278 0.000000 9 H 4.054277 5.043674 4.205689 0.000000 10 C 3.132329 4.054278 3.459759 1.089909 0.000000 11 C 2.675579 3.511732 2.807185 2.149679 1.407506 12 H 3.459760 4.205690 4.061828 1.811278 1.088592 13 H 3.198099 4.073311 2.941213 2.458424 2.143430 14 C 1.967552 2.445431 2.373500 3.412468 2.437258 15 H 2.373500 2.556035 3.120799 3.799373 2.742529 16 H 2.445431 2.651478 2.556035 4.290492 3.412468 11 12 13 14 15 11 C 0.000000 12 H 2.145459 0.000000 13 H 1.090525 3.084620 0.000000 14 C 1.407506 2.742530 2.143430 0.000000 15 H 2.145458 2.599822 3.084620 1.088592 0.000000 16 H 2.149679 3.799374 2.458424 1.089909 1.811278 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 1.431567 0.000000 0.260080 2 1 0 1.823659 0.000000 1.277679 3 6 0 0.950371 1.218629 -0.254183 4 1 0 0.814164 1.299911 -1.331158 5 1 0 1.311836 2.145246 0.191491 6 6 0 0.950371 -1.218629 -0.254184 7 1 0 1.311837 -2.145246 0.191489 8 1 0 0.814164 -1.299910 -1.331159 9 1 0 -1.311836 2.145246 -0.191491 10 6 0 -0.950371 1.218629 0.254183 11 6 0 -1.431568 0.000000 -0.260080 12 1 0 -0.814164 1.299911 1.331158 13 1 0 -1.823659 -0.000001 -1.277679 14 6 0 -0.950371 -1.218629 0.254184 15 1 0 -0.814164 -1.299910 1.331159 16 1 0 -1.311836 -2.145246 -0.191490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5149431 4.0704288 2.4590503 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18655 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80655 -0.74816 -0.69941 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44893 -0.43221 Alpha occ. eigenvalues -- -0.40024 -0.37178 -0.36422 -0.35737 -0.34739 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19350 Alpha virt. eigenvalues -- -0.01125 0.06353 0.10946 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14653 0.15201 0.15429 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19790 0.19917 0.22332 0.30417 0.31676 Alpha virt. eigenvalues -- 0.35229 0.35281 0.50255 0.51133 0.51632 Alpha virt. eigenvalues -- 0.52406 0.57506 0.57625 0.60940 0.62539 Alpha virt. eigenvalues -- 0.63430 0.64908 0.66892 0.74334 0.74747 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81027 0.83900 0.85956 Alpha virt. eigenvalues -- 0.86123 0.87828 0.90600 0.93793 0.94168 Alpha virt. eigenvalues -- 0.94235 0.96054 0.97651 1.04801 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22298 1.24482 1.37527 1.39595 Alpha virt. eigenvalues -- 1.40533 1.52917 1.56357 1.58516 1.71487 Alpha virt. eigenvalues -- 1.73401 1.74574 1.80038 1.80927 1.89204 Alpha virt. eigenvalues -- 1.95334 2.01554 2.04001 2.08515 2.08581 Alpha virt. eigenvalues -- 2.09176 2.24237 2.24525 2.26414 2.27466 Alpha virt. eigenvalues -- 2.28710 2.29583 2.31001 2.47291 2.51650 Alpha virt. eigenvalues -- 2.58633 2.59401 2.76195 2.79156 2.81313 Alpha virt. eigenvalues -- 2.84705 4.14458 4.25297 4.26647 4.42176 Alpha virt. eigenvalues -- 4.42273 4.50731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831610 0.377857 0.552836 -0.033089 -0.028099 0.552837 2 H 0.377857 0.616922 -0.053271 0.005619 -0.007271 -0.053271 3 C 0.552836 -0.053271 5.092090 0.375398 0.359558 -0.047614 4 H -0.033089 0.005619 0.375398 0.575622 -0.041724 -0.008051 5 H -0.028099 -0.007271 0.359558 -0.041724 0.577383 0.005478 6 C 0.552837 -0.053271 -0.047614 -0.008051 0.005478 5.092090 7 H -0.028099 -0.007271 0.005478 -0.000122 -0.000204 0.359558 8 H -0.033089 0.005619 -0.008051 0.004808 -0.000122 0.375398 9 H 0.002172 -0.000048 -0.009388 -0.002091 -0.000787 0.000565 10 C -0.040047 -0.001121 0.148812 -0.023422 -0.009388 -0.021653 11 C -0.055235 -0.000546 -0.040047 -0.007664 0.002172 -0.040047 12 H -0.007664 0.001523 -0.023422 0.002412 -0.002091 -0.000150 13 H -0.000546 0.000027 -0.001121 0.001523 -0.000048 -0.001121 14 C -0.040047 -0.001121 -0.021653 -0.000150 0.000565 0.148811 15 H -0.007664 0.001523 -0.000150 0.000066 -0.000044 -0.023422 16 H 0.002172 -0.000048 0.000565 -0.000044 -0.000002 -0.009388 7 8 9 10 11 12 1 C -0.028099 -0.033089 0.002172 -0.040047 -0.055235 -0.007664 2 H -0.007271 0.005619 -0.000048 -0.001121 -0.000546 0.001523 3 C 0.005478 -0.008051 -0.009388 0.148812 -0.040047 -0.023422 4 H -0.000122 0.004808 -0.002091 -0.023422 -0.007664 0.002412 5 H -0.000204 -0.000122 -0.000787 -0.009388 0.002172 -0.002091 6 C 0.359558 0.375398 0.000565 -0.021653 -0.040047 -0.000150 7 H 0.577383 -0.041724 -0.000002 0.000565 0.002172 -0.000044 8 H -0.041724 0.575622 -0.000044 -0.000150 -0.007664 0.000066 9 H -0.000002 -0.000044 0.577383 0.359558 -0.028099 -0.041724 10 C 0.000565 -0.000150 0.359558 5.092090 0.552836 0.375398 11 C 0.002172 -0.007664 -0.028099 0.552836 4.831610 -0.033089 12 H -0.000044 0.000066 -0.041724 0.375398 -0.033089 0.575622 13 H -0.000048 0.001523 -0.007271 -0.053271 0.377857 0.005619 14 C -0.009388 -0.023422 0.005478 -0.047614 0.552837 -0.008051 15 H -0.002091 0.002412 -0.000122 -0.008051 -0.033089 0.004808 16 H -0.000787 -0.002091 -0.000204 0.005478 -0.028099 -0.000122 13 14 15 16 1 C -0.000546 -0.040047 -0.007664 0.002172 2 H 0.000027 -0.001121 0.001523 -0.000048 3 C -0.001121 -0.021653 -0.000150 0.000565 4 H 0.001523 -0.000150 0.000066 -0.000044 5 H -0.000048 0.000565 -0.000044 -0.000002 6 C -0.001121 0.148811 -0.023422 -0.009388 7 H -0.000048 -0.009388 -0.002091 -0.000787 8 H 0.001523 -0.023422 0.002412 -0.002091 9 H -0.007271 0.005478 -0.000122 -0.000204 10 C -0.053271 -0.047614 -0.008051 0.005478 11 C 0.377857 0.552837 -0.033089 -0.028099 12 H 0.005619 -0.008051 0.004808 -0.000122 13 H 0.616922 -0.053271 0.005619 -0.007271 14 C -0.053271 5.092090 0.375398 0.359558 15 H 0.005619 0.375398 0.575622 -0.041724 16 H -0.007271 0.359558 -0.041724 0.577383 Mulliken atomic charges: 1 1 C -0.045904 2 H 0.114879 3 C -0.330019 4 H 0.150909 5 H 0.144622 6 C -0.330019 7 H 0.144622 8 H 0.150909 9 H 0.144622 10 C -0.330019 11 C -0.045904 12 H 0.150909 13 H 0.114879 14 C -0.330019 15 H 0.150909 16 H 0.144622 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068975 2 H 0.000000 3 C -0.034488 4 H 0.000000 5 H 0.000000 6 C -0.034488 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.034488 11 C 0.068975 12 H 0.000000 13 H 0.000000 14 C -0.034488 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 571.0925 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= -42.3946 YY= -35.5142 ZZ= -36.3857 XY= 0.0000 XZ= 1.6717 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2965 YY= 2.5840 ZZ= 1.7125 XY= 0.0000 XZ= 1.6717 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= -386.0537 YYYY= -319.8291 ZZZZ= -91.2863 XXXY= 0.0000 XXXZ= 10.2152 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4156 ZZZY= 0.0000 XXYY= -111.4120 XXZZ= -73.1196 YYZZ= -70.6274 XXYZ= 0.0000 YYXZ= 3.3165 ZZXY= 0.0000 N-N= 2.306232709072D+02 E-N=-1.003381521792D+03 KE= 2.321954637985D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,11,B12,10,A11,3,D10,0 C,11,B13,10,A12,3,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.09052472 B2=1.40750596 B3=1.08859215 B4=1.08990895 B5=1.40750583 B6=1.08990899 B7=1.08859214 B8=2.44543015 B9=1.96755078 B10=1.40750597 B11=1.08859215 B12=1.09052472 B13=1.40750584 B14=1.08859214 B15=1.08990899 A1=117.6364254 A2=117.96270394 A3=118.24894375 A4=119.95001636 A5=118.24893627 A6=117.96269302 A7=129.41751045 A8=103.6427495 A9=103.64275004 A10=97.7438226 A11=117.63642489 A12=119.95001596 A13=117.96269176 A14=118.2489346 D1=163.60227957 D2=22.62240583 D3=-41.44157813 D4=-177.5785644 D5=41.44157129 D6=63.77164352 D7=65.16719425 D8=-54.01550261 D9=67.31385574 D10=-89.78894862 D11=65.16719105 D12=41.4415765 D13=-177.57856372 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|13-Dec-2010|0||# opt=(ca lcfc,ts,modredundant) b3lyp/6-31g(d) geom=connectivity||Chair TS optim isation to TS berny||0,1|C,-0.003055775,-0.0177425807,0.0001612829|H,- 0.0006510377,-0.0041884057,1.0905991123|C,1.2414146521,0.024253633,-0. 6560419631|H,1.2743276088,-0.2590624945,-1.706604466|H,2.1248556207,-0 .3030573884,-0.1080446308|C,-1.1593701613,0.4443210347,-0.6559689662|H ,-2.1014302786,0.4364192314,-0.1079161323|H,-1.2865884612,0.1890232487 ,-1.7065266288|H,2.5201794567,1.9565419552,-1.4378034519|C,1.578119718 3,1.948640884,-0.8897500319|C,0.421805023,2.4107052417,-1.5458795262|H ,1.705339085,2.2039384687,0.1608075531|H,0.4193996153,2.397151196,-2.6 363173612|C,-0.8226648904,2.3687095485,-0.8896755331|H,-0.8555767875,2 .6520255295,0.1608870384|H,-1.7061059476,2.6960213965,-1.4376723086||V ersion=IA32W-G03RevE.01|State=1-A|HF=-234.556983|RMSD=3.843e-009|RMSF= 1.907e-005|Thermal=0.|Dipole=-0.0000001,0.,0.|PG=C01 [X(C6H10)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 33 minutes 45.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 13 16:03:52 2010.