Entering Link 1 = C:\G03W\l1.exe PID= 4920. 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 15-Feb-2011 ****************************************** %chk=transchairBernyandfreq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=4,11=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=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=1,11=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 4.58015 -0.72519 0. H 4.53371 0.32173 0.23492 H 3.6524 -1.25886 -0.06536 C 5.79683 -1.36016 -0.2106 H 5.78206 -2.41025 -0.44281 C 7.03144 -0.72858 -0.14104 H 7.94412 -1.26479 -0.3122 H 7.10753 0.31809 0.08711 C 4.53233 -1.23157 2.15957 H 4.48846 -2.29161 1.99284 H 3.60191 -0.70721 2.25523 C 5.74916 -0.56868 2.24754 H 5.73173 0.49354 2.41555 C 6.98712 -1.18695 2.13279 H 7.89976 -0.6291 2.20824 H 7.06594 -2.24469 1.96444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2187 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5364 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4583 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.5382 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4733 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.5141 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.3928 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6895 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7266 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.5829 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6341 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.669 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.7157 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.32 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.5066 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.5948 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.6268 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.7017 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.5425 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4565 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1228 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4207 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8524 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.3008 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8468 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.4236 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1271 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4493 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.4565 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.1228 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.4207 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 117.8524 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 124.3008 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8468 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.4236 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.1271 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4493 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9944 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0095 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0028 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9988 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.9928 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0082 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0032 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -179.9878 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -179.9944 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 0.0095 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) -0.0028 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -179.9988 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 179.9928 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) 0.0082 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -0.0032 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -179.9878 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 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 4.580153 -0.725191 0.000000 2 1 0 4.533708 0.321731 0.234924 3 1 0 3.652400 -1.258855 -0.065361 4 6 0 5.796831 -1.360155 -0.210597 5 1 0 5.782058 -2.410252 -0.442811 6 6 0 7.031439 -0.728584 -0.141042 7 1 0 7.944124 -1.264790 -0.312198 8 1 0 7.107526 0.318085 0.087105 9 6 0 4.532332 -1.231574 2.159574 10 1 0 4.488458 -2.291606 1.992843 11 1 0 3.601909 -0.707209 2.255230 12 6 0 5.749161 -0.568682 2.247542 13 1 0 5.731728 0.493539 2.415551 14 6 0 6.987123 -1.186954 2.132789 15 1 0 7.899763 -0.629099 2.208237 16 1 0 7.065936 -2.244689 1.964442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073961 0.000000 3 H 1.072285 1.834429 0.000000 4 C 1.388466 2.150048 2.151730 0.000000 5 H 2.116622 3.079193 2.450230 1.075567 0.000000 6 C 2.455343 2.735538 3.421231 1.388516 2.116607 7 H 3.421248 3.800964 4.298821 2.151810 2.450239 8 H 2.735622 2.578061 3.801037 2.150125 3.079204 9 C 2.218664 2.473264 2.392772 2.689461 3.118253 10 H 2.536432 3.149898 2.449851 2.726644 2.760415 11 H 2.458322 2.451246 2.385793 3.365163 3.864302 12 C 2.538212 2.514119 3.197227 2.582856 3.260438 13 H 2.940461 2.493974 3.680953 3.215131 4.074894 14 C 3.248926 3.449241 3.994673 2.634056 3.095538 15 H 3.988152 4.016014 4.858594 3.287480 3.832132 16 H 3.513833 3.998740 4.091967 2.669049 2.733244 6 7 8 9 10 6 C 0.000000 7 H 1.072290 0.000000 8 H 1.073944 1.834348 0.000000 9 C 3.433856 4.213204 3.650780 0.000000 10 H 3.669231 4.278924 4.159548 1.073961 0.000000 11 H 4.183808 5.075177 4.247510 1.072285 1.834429 12 C 2.715720 3.443065 2.701666 1.388466 2.150048 13 H 3.117530 3.927726 2.710215 2.116622 3.079193 14 C 2.319994 2.626760 2.542530 2.455343 2.735538 15 H 2.506590 2.599742 2.454383 3.421248 3.800964 16 H 2.594769 2.629545 3.177095 2.735622 2.578061 11 12 13 14 15 11 H 0.000000 12 C 2.151730 0.000000 13 H 2.450230 1.075567 0.000000 14 C 3.421231 1.388516 2.116607 0.000000 15 H 4.298821 2.151810 2.450239 1.072290 0.000000 16 H 3.801037 2.150125 3.079204 1.073944 1.834348 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 -0.146292 -1.572053 -0.263871 2 1 0 -0.338906 -1.420853 -1.309543 3 1 0 -0.770708 -2.270331 0.257960 4 6 0 0.873311 -0.887878 0.384322 5 1 0 1.019968 -1.079660 1.432442 6 6 0 1.716056 0.027738 -0.231637 7 1 0 2.489831 0.530663 0.314391 8 1 0 1.616344 0.259101 -1.275612 9 6 0 -1.681694 -0.057762 0.257601 10 1 0 -1.601477 -0.222743 1.315778 11 1 0 -2.415871 -0.627502 -0.277352 12 6 0 -0.864411 0.859197 -0.389757 13 1 0 -0.989636 0.982578 -1.450860 14 6 0 0.104043 1.627359 0.242701 15 1 0 0.710669 2.322740 -0.303427 16 1 0 0.273700 1.546399 1.300064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4648464 3.9197501 2.4497566 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 230.0274225905 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) = -231.571661293 A.U. after 14 cycles Convg = 0.1496D-08 -V/T = 2.0020 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. 48 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 70.14 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 -- -11.17792 -11.17283 -11.17000 -11.16312 -11.15659 Alpha occ. eigenvalues -- -11.15490 -1.09524 -1.02874 -0.94631 -0.87472 Alpha occ. eigenvalues -- -0.75872 -0.75689 -0.65240 -0.63906 -0.61224 Alpha occ. eigenvalues -- -0.58233 -0.54108 -0.51821 -0.50189 -0.49873 Alpha occ. eigenvalues -- -0.48578 -0.29416 -0.27170 Alpha virt. eigenvalues -- 0.12259 0.20110 0.26695 0.27238 0.27864 Alpha virt. eigenvalues -- 0.29934 0.32993 0.33644 0.36946 0.37569 Alpha virt. eigenvalues -- 0.38298 0.38726 0.42744 0.52726 0.55567 Alpha virt. eigenvalues -- 0.57620 0.61231 0.88213 0.88983 0.90664 Alpha virt. eigenvalues -- 0.95059 0.96374 1.01197 1.04718 1.05397 Alpha virt. eigenvalues -- 1.05539 1.09054 1.10578 1.13580 1.17634 Alpha virt. eigenvalues -- 1.21857 1.29422 1.30460 1.32527 1.34986 Alpha virt. eigenvalues -- 1.35505 1.37517 1.41358 1.42028 1.42883 Alpha virt. eigenvalues -- 1.48208 1.55802 1.59573 1.64336 1.72345 Alpha virt. eigenvalues -- 1.79421 1.81372 2.11602 2.19798 2.24079 Alpha virt. eigenvalues -- 2.68655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373152 0.399095 0.392536 0.445368 -0.038838 -0.093624 2 H 0.399095 0.462436 -0.020250 -0.050775 0.001860 0.001704 3 H 0.392536 -0.020250 0.453176 -0.045661 -0.001314 0.002351 4 C 0.445368 -0.050775 -0.045661 5.322259 0.404846 0.473589 5 H -0.038838 0.001860 -0.001314 0.404846 0.453568 -0.037743 6 C -0.093624 0.001704 0.002351 0.473589 -0.037743 5.299098 7 H 0.002354 0.000014 -0.000044 -0.046049 -0.001360 0.391116 8 H 0.001628 0.001430 0.000010 -0.051213 0.001849 0.397482 9 C 0.064025 -0.013433 -0.008019 -0.046883 0.000292 -0.010737 10 H -0.009568 0.000704 -0.000498 -0.001361 0.000547 0.000251 11 H -0.007319 -0.000262 -0.001019 0.000829 0.000000 0.000035 12 C -0.069682 -0.004508 0.000486 -0.100617 0.000696 -0.040730 13 H -0.000068 0.000719 0.000010 0.000811 0.000007 0.000356 14 C -0.020075 0.000572 0.000129 -0.053365 0.000468 0.041668 15 H 0.000105 -0.000004 0.000000 0.000269 -0.000001 -0.004255 16 H 0.000438 0.000009 -0.000002 -0.002160 0.000360 -0.007004 7 8 9 10 11 12 1 C 0.002354 0.001628 0.064025 -0.009568 -0.007319 -0.069682 2 H 0.000014 0.001430 -0.013433 0.000704 -0.000262 -0.004508 3 H -0.000044 0.000010 -0.008019 -0.000498 -0.001019 0.000486 4 C -0.046049 -0.051213 -0.046883 -0.001361 0.000829 -0.100617 5 H -0.001360 0.001849 0.000292 0.000547 0.000000 0.000696 6 C 0.391116 0.397482 -0.010737 0.000251 0.000035 -0.040730 7 H 0.454786 -0.021205 0.000009 0.000001 0.000000 0.000578 8 H -0.021205 0.460872 0.000229 0.000008 -0.000001 -0.002032 9 C 0.000009 0.000229 5.340298 0.395756 0.391135 0.440376 10 H 0.000001 0.000008 0.395756 0.454478 -0.020350 -0.049677 11 H 0.000000 -0.000001 0.391135 -0.020350 0.453127 -0.046450 12 C 0.000578 -0.002032 0.440376 -0.049677 -0.046450 5.340725 13 H 0.000001 0.000507 -0.040220 0.001847 -0.001246 0.404475 14 C -0.002121 -0.008251 -0.093329 0.001682 0.002355 0.479653 15 H -0.000425 -0.000405 0.002382 0.000010 -0.000045 -0.046936 16 H -0.000115 0.000469 0.001426 0.001460 0.000011 -0.052125 13 14 15 16 1 C -0.000068 -0.020075 0.000105 0.000438 2 H 0.000719 0.000572 -0.000004 0.000009 3 H 0.000010 0.000129 0.000000 -0.000002 4 C 0.000811 -0.053365 0.000269 -0.002160 5 H 0.000007 0.000468 -0.000001 0.000360 6 C 0.000356 0.041668 -0.004255 -0.007004 7 H 0.000001 -0.002121 -0.000425 -0.000115 8 H 0.000507 -0.008251 -0.000405 0.000469 9 C -0.040220 -0.093329 0.002382 0.001426 10 H 0.001847 0.001682 0.000010 0.001460 11 H -0.001246 0.002355 -0.000045 0.000011 12 C 0.404475 0.479653 -0.046936 -0.052125 13 H 0.454195 -0.036940 -0.001390 0.001877 14 C -0.036940 5.320156 0.393750 0.399219 15 H -0.001390 0.393750 0.458542 -0.021070 16 H 0.001877 0.399219 -0.021070 0.464209 Mulliken atomic charges: 1 1 C -0.439526 2 H 0.220688 3 H 0.228109 4 C -0.249890 5 H 0.214764 6 C -0.413557 7 H 0.222460 8 H 0.218623 9 C -0.423307 10 H 0.224710 11 H 0.229200 12 C -0.254233 13 H 0.215059 14 C -0.425571 15 H 0.219474 16 H 0.212999 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009271 2 H 0.000000 3 H 0.000000 4 C -0.035127 5 H 0.000000 6 C 0.027526 7 H 0.000000 8 H 0.000000 9 C 0.030603 10 H 0.000000 11 H 0.000000 12 C -0.039175 13 H 0.000000 14 C 0.006902 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.045173 2 H 0.026118 3 H 0.058714 4 C -0.171693 5 H 0.024416 6 C 0.036727 7 H 0.045478 8 H 0.020961 9 C 0.023632 10 H 0.025813 11 H 0.047930 12 C -0.148440 13 H 0.025830 14 C -0.047621 15 H 0.056170 16 H 0.021139 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039660 2 H 0.000000 3 H 0.000000 4 C -0.147278 5 H 0.000000 6 C 0.103166 7 H 0.000000 8 H 0.000000 9 C 0.097374 10 H 0.000000 11 H 0.000000 12 C -0.122611 13 H 0.000000 14 C 0.029688 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.1667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1190 Y= -0.1246 Z= 0.0145 Tot= 0.1729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9677 YY= -42.2154 ZZ= -35.9894 XY= 5.9665 XZ= 0.8758 YZ= -1.2089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5769 YY= -2.8246 ZZ= 3.4014 XY= 5.9665 XZ= 0.8758 YZ= -1.2089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4192 YYY= -0.1066 ZZZ= 0.1197 XYY= -0.0924 XXY= -0.3805 XXZ= 0.3552 XZZ= -0.1866 YZZ= 0.1317 YYZ= 0.3746 XYZ= -0.3123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.0279 YYYY= -350.5633 ZZZZ= -91.4795 XXXY= 26.5313 XXXZ= 7.4945 YYYX= 25.4496 YYYZ= -8.0300 ZZZX= 1.6242 ZZZY= -2.4247 XXYY= -121.5930 XXZZ= -74.6262 YYZZ= -70.6000 XXYZ= -1.2505 YYXZ= 0.7118 ZZXY= 2.9011 N-N= 2.300274225905D+02 E-N=-9.982107148571D+02 KE= 2.311196346065D+02 Exact polarizability: 81.512 2.032 75.050 -4.979 4.491 53.857 Approx polarizability: 77.929 7.152 71.187 -3.111 2.582 50.027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010276331 -0.021526962 0.034548257 2 1 -0.001816894 0.000314647 -0.013786991 3 1 -0.000321163 0.003184877 -0.014097566 4 6 0.008307026 0.019548948 -0.066093113 5 1 0.000119937 -0.000079526 0.000766227 6 6 -0.028027120 -0.022452256 0.030186278 7 1 -0.000809218 0.001281477 -0.005321024 8 1 -0.000101977 0.000036705 -0.010946226 9 6 0.016855896 0.019846631 -0.041906192 10 1 -0.000120935 0.000182888 0.010528342 11 1 0.000641030 -0.001985915 0.010988338 12 6 0.018619112 -0.019218848 0.071604671 13 1 -0.000224361 0.000018234 -0.000671855 14 6 -0.023538204 0.021704917 -0.024016117 15 1 -0.000499184 -0.001631261 0.008990190 16 1 0.000639724 0.000775444 0.009226780 ------------------------------------------------------------------- Cartesian Forces: Max 0.071604671 RMS 0.020218657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029607009 RMS 0.008767407 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03850 0.00499 0.00960 0.01261 0.01369 Eigenvalues --- 0.01680 0.01824 0.02030 0.02150 0.02242 Eigenvalues --- 0.02336 0.02657 0.02766 0.03308 0.03615 Eigenvalues --- 0.03971 0.07190 0.10516 0.10836 0.10911 Eigenvalues --- 0.12210 0.12357 0.12385 0.12457 0.15167 Eigenvalues --- 0.15414 0.17611 0.17833 0.27887 0.36710 Eigenvalues --- 0.37010 0.37434 0.38282 0.38648 0.39073 Eigenvalues --- 0.39228 0.39530 0.39812 0.39987 0.45547 Eigenvalues --- 0.46042 0.504041000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00700 -0.00098 -0.12974 0.38842 0.15669 R6 R7 R8 R9 R10 1 0.17440 0.11952 0.14523 -0.03274 0.13018 R11 R12 R13 R14 R15 1 -0.00045 0.11891 0.13151 -0.01473 0.00333 R16 R17 R18 R19 R20 1 -0.10034 0.03657 0.00496 0.00609 -0.11161 R21 R22 R23 R24 R25 1 -0.34807 -0.14316 -0.13063 -0.19822 0.02704 R26 R27 R28 R29 R30 1 -0.11541 -0.00854 -0.00431 -0.12567 0.00008 R31 R32 R33 A1 A2 1 0.12182 0.00062 0.00619 -0.03544 0.03007 A3 A4 A5 A6 A7 1 0.00540 0.02876 -0.01026 -0.01850 0.00572 A8 A9 A10 A11 A12 1 -0.02761 0.02196 -0.02540 0.02630 -0.00086 A13 A14 A15 A16 A17 1 0.02293 0.00186 -0.02479 0.00399 -0.03034 A18 D1 D2 D3 D4 1 0.02641 -0.11651 -0.09868 0.21791 0.23574 D5 D6 D7 D8 D9 1 0.16707 -0.11064 0.18491 -0.09280 -0.10470 D10 D11 D12 D13 D14 1 -0.11963 0.21063 0.19570 0.21269 -0.07887 D15 D16 1 0.19775 -0.09380 RFO step: Lambda0=2.071356985D-03 Lambda=-4.14793737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02724064 RMS(Int)= 0.00090803 Iteration 2 RMS(Cart)= 0.00074964 RMS(Int)= 0.00065534 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00065534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02949 -0.00147 0.00000 -0.00160 -0.00155 2.02794 R2 2.02632 -0.00398 0.00000 -0.00230 -0.00211 2.02422 R3 2.62382 -0.01641 0.00000 -0.01651 -0.01681 2.60701 R4 4.19267 -0.00475 0.00000 -0.01322 -0.01310 4.17957 R5 4.79316 -0.00511 0.00000 -0.01701 -0.01725 4.77591 R6 4.64556 0.00589 0.00000 0.03807 0.03763 4.68319 R7 4.79653 0.00777 0.00000 0.05826 0.05844 4.85496 R8 4.67379 -0.00511 0.00000 -0.01347 -0.01378 4.66001 R9 4.75100 0.00575 0.00000 0.04185 0.04233 4.79332 R10 4.52168 0.00927 0.00000 0.05759 0.05712 4.57881 R11 2.03253 -0.00009 0.00000 -0.00020 -0.00020 2.03232 R12 2.62392 -0.02915 0.00000 -0.00782 -0.00808 2.61584 R13 5.08234 -0.00034 0.00000 0.01704 0.01738 5.09973 R14 5.15261 0.00050 0.00000 0.00428 0.00468 5.15729 R15 4.88089 0.02463 0.00000 0.11248 0.11243 4.99332 R16 4.97764 0.00428 0.00000 0.02372 0.02400 5.00165 R17 5.04377 0.00117 0.00000 0.02435 0.02477 5.06854 R18 2.02633 -0.00304 0.00000 -0.00031 -0.00007 2.02626 R19 2.02946 -0.00075 0.00000 -0.00045 -0.00039 2.02906 R20 5.13197 -0.00168 0.00000 -0.00712 -0.00715 5.12481 R21 4.38415 -0.00076 0.00000 -0.08727 -0.08692 4.29723 R22 4.73677 0.00964 0.00000 0.01739 0.01694 4.75370 R23 4.90340 -0.00602 0.00000 -0.05850 -0.05878 4.84462 R24 4.96386 0.00541 0.00000 -0.02344 -0.02392 4.93994 R25 5.10541 -0.00090 0.00000 0.00755 0.00821 5.11362 R26 4.80469 -0.00337 0.00000 -0.04124 -0.04166 4.76302 R27 2.02949 0.00057 0.00000 -0.00041 -0.00038 2.02911 R28 2.02632 -0.00308 0.00000 -0.00119 -0.00099 2.02533 R29 2.62382 -0.01780 0.00000 -0.01693 -0.01719 2.60663 R30 2.03253 -0.00008 0.00000 0.00002 0.00002 2.03255 R31 2.62392 -0.02961 0.00000 -0.00810 -0.00837 2.61555 R32 2.02633 -0.00432 0.00000 -0.00245 -0.00225 2.02408 R33 2.02946 0.00027 0.00000 0.00014 0.00018 2.02963 A1 2.05000 0.00108 0.00000 -0.00017 -0.00058 2.04942 A2 2.11399 -0.00225 0.00000 -0.00545 -0.00629 2.10770 A3 2.11919 0.00117 0.00000 0.00562 0.00515 2.12434 A4 2.05691 0.00159 0.00000 0.00818 0.00813 2.06504 A5 2.16946 -0.00303 0.00000 -0.01417 -0.01499 2.15447 A6 2.05682 0.00144 0.00000 0.00599 0.00594 2.06276 A7 2.11924 -0.00132 0.00000 0.00450 0.00286 2.12210 A8 2.11407 0.00206 0.00000 -0.00535 -0.00758 2.10649 A9 2.04988 -0.00074 0.00000 0.00088 -0.00073 2.04915 A10 2.05000 0.00015 0.00000 -0.00109 -0.00166 2.04834 A11 2.11399 0.00063 0.00000 -0.00125 -0.00218 2.11181 A12 2.11919 -0.00078 0.00000 0.00233 0.00178 2.12097 A13 2.05691 0.00086 0.00000 0.00640 0.00645 2.06337 A14 2.16946 -0.00217 0.00000 -0.01179 -0.01271 2.15675 A15 2.05682 0.00131 0.00000 0.00539 0.00544 2.06225 A16 2.11924 -0.00040 0.00000 0.00597 0.00431 2.12355 A17 2.11407 0.00016 0.00000 -0.00801 -0.01000 2.10406 A18 2.04988 0.00024 0.00000 0.00206 0.00043 2.05031 D1 -3.14150 0.00647 0.00000 0.02971 0.02980 -3.11170 D2 0.00017 0.01629 0.00000 0.07705 0.07666 0.07682 D3 -0.00005 -0.00999 0.00000 -0.03465 -0.03476 -0.03481 D4 -3.14157 -0.00018 0.00000 0.01269 0.01210 -3.12947 D5 3.14147 -0.00426 0.00000 0.01349 0.01404 -3.12768 D6 0.00014 -0.01749 0.00000 -0.10159 -0.10109 -0.10095 D7 -0.00006 0.00555 0.00000 0.06083 0.06084 0.06078 D8 -3.14138 -0.00768 0.00000 -0.05426 -0.05429 3.08751 D9 -3.14150 0.00750 0.00000 0.03711 0.03720 -3.10430 D10 0.00017 0.01752 0.00000 0.08171 0.08135 0.08152 D11 -0.00005 -0.01009 0.00000 -0.03323 -0.03333 -0.03337 D12 -3.14157 -0.00007 0.00000 0.01137 0.01083 -3.13074 D13 3.14147 -0.00482 0.00000 0.01983 0.02035 -3.12137 D14 0.00014 -0.01662 0.00000 -0.09314 -0.09272 -0.09258 D15 -0.00006 0.00520 0.00000 0.06444 0.06448 0.06443 D16 -3.14138 -0.00659 0.00000 -0.04854 -0.04859 3.09322 Item Value Threshold Converged? Maximum Force 0.029607 0.000450 NO RMS Force 0.008767 0.000300 NO Maximum Displacement 0.094804 0.001800 NO RMS Displacement 0.027515 0.001200 NO Predicted change in Energy=-1.369325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.585912 -0.740209 -0.005541 2 1 0 4.550893 0.308984 0.217156 3 1 0 3.651887 -1.256616 -0.096780 4 6 0 5.789891 -1.372472 -0.237684 5 1 0 5.777182 -2.419057 -0.484893 6 6 0 7.017319 -0.744038 -0.116794 7 1 0 7.935136 -1.261074 -0.316816 8 1 0 7.076449 0.309887 0.079805 9 6 0 4.548921 -1.217695 2.153718 10 1 0 4.513645 -2.279462 1.997640 11 1 0 3.614818 -0.706235 2.274257 12 6 0 5.753743 -0.557217 2.275498 13 1 0 5.736579 0.501269 2.465719 14 6 0 6.983344 -1.172374 2.116240 15 1 0 7.901358 -0.633647 2.235712 16 1 0 7.047570 -2.234328 1.968990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073138 0.000000 3 H 1.071169 1.832450 0.000000 4 C 1.379569 2.137589 2.145772 0.000000 5 H 2.113630 3.072273 2.453320 1.075460 0.000000 6 C 2.433954 2.702524 3.404302 1.384241 2.116394 7 H 3.403747 3.768727 4.288900 2.149593 2.454779 8 H 2.704211 2.529287 3.769979 2.141579 3.074754 9 C 2.211732 2.465973 2.423000 2.698660 3.148676 10 H 2.527302 3.141905 2.485043 2.729122 2.789082 11 H 2.478236 2.477614 2.434361 3.388902 3.901600 12 C 2.569134 2.536518 3.245714 2.642353 3.329677 13 H 2.995401 2.549286 3.741992 3.289701 4.151633 14 C 3.230542 3.423121 4.000395 2.646758 3.126489 15 H 4.003343 4.023523 4.887394 3.334944 3.886065 16 H 3.491551 3.971241 4.093165 2.682157 2.769396 6 7 8 9 10 6 C 0.000000 7 H 1.072251 0.000000 8 H 1.073735 1.833731 0.000000 9 C 3.387118 4.191882 3.608742 0.000000 10 H 3.618942 4.254459 4.117133 1.073757 0.000000 11 H 4.158794 5.068200 4.222678 1.071759 1.832881 12 C 2.711934 3.460344 2.706009 1.379369 2.140368 13 H 3.140137 3.960052 2.743076 2.112513 3.073618 14 C 2.273998 2.614104 2.520483 2.435133 2.709081 15 H 2.515551 2.628728 2.493726 3.403920 3.773856 16 H 2.563664 2.638164 3.169051 2.703871 2.534489 11 12 13 14 15 11 H 0.000000 12 C 2.144110 0.000000 13 H 2.448793 1.075580 0.000000 14 C 3.404294 1.384088 2.116043 0.000000 15 H 4.287328 2.149343 2.455037 1.071098 0.000000 16 H 3.769886 2.140242 3.073911 1.074036 1.833651 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 0.092534 -1.572155 -0.269881 2 1 0 -0.119243 -1.436743 -1.313164 3 1 0 -0.397015 -2.382118 0.231822 4 6 0 1.018080 -0.775154 0.371497 5 1 0 1.220204 -0.963266 1.410907 6 6 0 1.661287 0.288519 -0.237608 7 1 0 2.385596 0.881136 0.285749 8 1 0 1.527472 0.482850 -1.285098 9 6 0 -1.636302 -0.300280 0.264178 10 1 0 -1.519999 -0.451243 1.320890 11 1 0 -2.307413 -0.954324 -0.255924 12 6 0 -1.007988 0.746849 -0.377225 13 1 0 -1.183259 0.876908 -1.430428 14 6 0 -0.124876 1.608971 0.249317 15 1 0 0.332238 2.424003 -0.274154 16 1 0 0.045014 1.542295 1.307734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4984743 3.9197670 2.4552311 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 230.4305090099 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) = -231.585303243 A.U. after 14 cycles Convg = 0.2844D-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 0.005928745 -0.017281735 0.029811940 2 1 -0.002316914 0.000572250 -0.012148485 3 1 -0.000897947 0.002534264 -0.011865145 4 6 0.005007706 0.013791911 -0.055219625 5 1 0.000084071 -0.000136257 0.000787297 6 6 -0.018944366 -0.017323709 0.028668228 7 1 -0.000605153 0.001130820 -0.004029441 8 1 0.000740584 -0.000334681 -0.009242355 9 6 0.011187492 0.015661689 -0.035232590 10 1 -0.000558371 0.000399148 0.008952638 11 1 0.000103421 -0.001727756 0.009035391 12 6 0.013904212 -0.013640179 0.060114737 13 1 -0.000178777 0.000074998 -0.000729514 14 6 -0.015088426 0.016383964 -0.024358245 15 1 0.000195910 -0.001181768 0.007597943 16 1 0.001437812 0.001077042 0.007857227 ------------------------------------------------------------------- Cartesian Forces: Max 0.060114737 RMS 0.016682168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019401713 RMS 0.006520065 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03876 0.00540 0.00960 0.01261 0.01368 Eigenvalues --- 0.01645 0.01840 0.02036 0.02151 0.02240 Eigenvalues --- 0.02337 0.02675 0.02787 0.03305 0.03616 Eigenvalues --- 0.03967 0.07211 0.10494 0.10820 0.10892 Eigenvalues --- 0.12182 0.12323 0.12361 0.12433 0.15156 Eigenvalues --- 0.15406 0.17600 0.17827 0.27881 0.36704 Eigenvalues --- 0.36993 0.37423 0.38274 0.38624 0.39073 Eigenvalues --- 0.39221 0.39523 0.39810 0.39985 0.45537 Eigenvalues --- 0.46010 0.505311000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00730 -0.00071 -0.12907 0.38638 0.15571 R6 R7 R8 R9 R10 1 0.17483 0.12171 0.14476 -0.02926 0.13118 R11 R12 R13 R14 R15 1 -0.00042 0.12001 0.13388 -0.01296 0.00558 R16 R17 R18 R19 R20 1 -0.09979 0.03886 0.00521 0.00596 -0.11364 R21 R22 R23 R24 R25 1 -0.34981 -0.14404 -0.13143 -0.19954 0.03029 R26 R27 R28 R29 R30 1 -0.11569 -0.00867 -0.00411 -0.12551 0.00009 R31 R32 R33 A1 A2 1 0.12258 0.00093 0.00618 -0.02969 0.03652 A3 A4 A5 A6 A7 1 0.01092 0.02759 -0.00874 -0.01957 -0.00371 A8 A9 A10 A11 A12 1 -0.03600 0.01312 -0.01958 0.03282 0.00500 A13 A14 A15 A16 A17 1 0.02275 0.00281 -0.02505 -0.00617 -0.03830 A18 D1 D2 D3 D4 1 0.01703 -0.11607 -0.09722 0.21574 0.23459 D5 D6 D7 D8 D9 1 0.16769 -0.11092 0.18533 -0.09328 -0.10437 D10 D11 D12 D13 D14 1 -0.11753 0.20814 0.19498 0.21212 -0.08014 D15 D16 1 0.19783 -0.09443 RFO step: Lambda0=8.053149238D-04 Lambda=-3.29323404D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02580694 RMS(Int)= 0.00086821 Iteration 2 RMS(Cart)= 0.00069551 RMS(Int)= 0.00063178 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00063178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 -0.00095 0.00000 -0.00103 -0.00096 2.02697 R2 2.02422 -0.00255 0.00000 -0.00104 -0.00087 2.02334 R3 2.60701 -0.00995 0.00000 -0.00805 -0.00833 2.59868 R4 4.17957 -0.00480 0.00000 -0.03253 -0.03236 4.14721 R5 4.77591 -0.00466 0.00000 -0.02769 -0.02794 4.74796 R6 4.68319 0.00457 0.00000 0.02732 0.02694 4.71012 R7 4.85496 0.00695 0.00000 0.05311 0.05326 4.90822 R8 4.66001 -0.00449 0.00000 -0.02136 -0.02170 4.63832 R9 4.79332 0.00578 0.00000 0.05023 0.05070 4.84403 R10 4.57881 0.00762 0.00000 0.05089 0.05052 4.62932 R11 2.03232 -0.00005 0.00000 -0.00022 -0.00022 2.03210 R12 2.61584 -0.01845 0.00000 -0.00393 -0.00416 2.61167 R13 5.09973 0.00025 0.00000 0.01046 0.01072 5.11045 R14 5.15729 0.00083 0.00000 0.00620 0.00664 5.16394 R15 4.99332 0.01940 0.00000 0.10710 0.10697 5.10029 R16 5.00165 0.00407 0.00000 0.02440 0.02458 5.02623 R17 5.06854 0.00192 0.00000 0.02686 0.02727 5.09582 R18 2.02626 -0.00180 0.00000 0.00055 0.00073 2.02699 R19 2.02906 -0.00046 0.00000 -0.00032 -0.00026 2.02880 R20 5.12481 -0.00089 0.00000 -0.00593 -0.00604 5.11878 R21 4.29723 -0.00261 0.00000 -0.08414 -0.08389 4.21334 R22 4.75370 0.00703 0.00000 0.01445 0.01412 4.76782 R23 4.84462 -0.00579 0.00000 -0.05929 -0.05958 4.78504 R24 4.93994 0.00296 0.00000 -0.02711 -0.02745 4.91249 R25 5.11362 0.00004 0.00000 0.01076 0.01143 5.12504 R26 4.76302 -0.00354 0.00000 -0.04222 -0.04263 4.72039 R27 2.02911 0.00041 0.00000 -0.00034 -0.00032 2.02879 R28 2.02533 -0.00196 0.00000 -0.00021 -0.00002 2.02531 R29 2.60663 -0.01089 0.00000 -0.00853 -0.00876 2.59787 R30 2.03255 -0.00005 0.00000 -0.00007 -0.00007 2.03249 R31 2.61555 -0.01873 0.00000 -0.00399 -0.00421 2.61134 R32 2.02408 -0.00259 0.00000 -0.00074 -0.00058 2.02350 R33 2.02963 0.00018 0.00000 0.00000 0.00004 2.02968 A1 2.04942 0.00056 0.00000 -0.00042 -0.00117 2.04825 A2 2.10770 -0.00205 0.00000 -0.00630 -0.00746 2.10024 A3 2.12434 0.00074 0.00000 0.00240 0.00158 2.12592 A4 2.06504 0.00117 0.00000 0.00571 0.00564 2.07068 A5 2.15447 -0.00266 0.00000 -0.01286 -0.01368 2.14079 A6 2.06276 0.00118 0.00000 0.00527 0.00521 2.06796 A7 2.12210 -0.00111 0.00000 -0.00013 -0.00158 2.12052 A8 2.10649 0.00084 0.00000 -0.00757 -0.00955 2.09694 A9 2.04915 -0.00087 0.00000 -0.00254 -0.00395 2.04520 A10 2.04834 -0.00016 0.00000 -0.00147 -0.00231 2.04603 A11 2.11181 -0.00008 0.00000 -0.00392 -0.00514 2.10668 A12 2.12097 -0.00063 0.00000 0.00050 -0.00037 2.12061 A13 2.06337 0.00068 0.00000 0.00483 0.00482 2.06819 A14 2.15675 -0.00206 0.00000 -0.01126 -0.01215 2.14460 A15 2.06225 0.00108 0.00000 0.00471 0.00471 2.06696 A16 2.12355 -0.00047 0.00000 0.00066 -0.00084 2.12271 A17 2.10406 -0.00036 0.00000 -0.00858 -0.01038 2.09368 A18 2.05031 -0.00019 0.00000 -0.00206 -0.00353 2.04678 D1 -3.11170 0.00563 0.00000 0.03547 0.03552 -3.07618 D2 0.07682 0.01351 0.00000 0.08339 0.08301 0.15984 D3 -0.03481 -0.00844 0.00000 -0.04546 -0.04549 -0.08030 D4 -3.12947 -0.00056 0.00000 0.00246 0.00201 -3.12747 D5 -3.12768 -0.00255 0.00000 0.00867 0.00901 -3.11867 D6 -0.10095 -0.01452 0.00000 -0.09908 -0.09853 -0.19948 D7 0.06078 0.00532 0.00000 0.05652 0.05642 0.11720 D8 3.08751 -0.00665 0.00000 -0.05123 -0.05112 3.03639 D9 -3.10430 0.00655 0.00000 0.04124 0.04124 -3.06306 D10 0.08152 0.01459 0.00000 0.08780 0.08740 0.16892 D11 -0.03337 -0.00844 0.00000 -0.04277 -0.04281 -0.07618 D12 -3.13074 -0.00040 0.00000 0.00379 0.00335 -3.12739 D13 -3.12137 -0.00290 0.00000 0.01410 0.01442 -3.10695 D14 -0.09258 -0.01374 0.00000 -0.09272 -0.09228 -0.18486 D15 0.06443 0.00515 0.00000 0.06063 0.06055 0.12497 D16 3.09322 -0.00569 0.00000 -0.04620 -0.04616 3.04706 Item Value Threshold Converged? Maximum Force 0.019402 0.000450 NO RMS Force 0.006520 0.000300 NO Maximum Displacement 0.094367 0.001800 NO RMS Displacement 0.026042 0.001200 NO Predicted change in Energy=-1.145843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.587676 -0.755624 -0.005603 2 1 0 4.561323 0.296817 0.199841 3 1 0 3.649445 -1.256297 -0.129952 4 6 0 5.783847 -1.383247 -0.263167 5 1 0 5.772767 -2.425994 -0.525681 6 6 0 7.005235 -0.759287 -0.093117 7 1 0 7.926546 -1.259770 -0.319514 8 1 0 7.050805 0.300325 0.073477 9 6 0 4.562195 -1.203042 2.142764 10 1 0 4.534644 -2.266862 2.000906 11 1 0 3.625744 -0.703972 2.293207 12 6 0 5.759647 -0.547021 2.302865 13 1 0 5.742840 0.507130 2.515656 14 6 0 6.982529 -1.157862 2.100456 15 1 0 7.903948 -0.636577 2.261217 16 1 0 7.035456 -2.223003 1.972875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072629 0.000000 3 H 1.070707 1.830968 0.000000 4 C 1.375163 2.128745 2.142320 0.000000 5 H 2.113068 3.067194 2.456275 1.075341 0.000000 6 C 2.419145 2.678411 3.392595 1.382039 2.117546 7 H 3.391276 3.743984 4.281301 2.146993 2.457915 8 H 2.681098 2.492690 3.746159 2.133758 3.070047 9 C 2.194610 2.454492 2.449732 2.704333 3.175169 10 H 2.512515 3.133208 2.519002 2.732638 2.818140 11 H 2.492491 2.501813 2.485422 3.413777 3.939695 12 C 2.597317 2.563348 3.297669 2.698959 3.395789 13 H 3.047245 2.608298 3.806734 3.361111 4.225381 14 C 3.214436 3.404507 4.011715 2.659765 3.157258 15 H 4.018744 4.036538 4.919608 3.380068 3.938369 16 H 3.472636 3.951515 4.101398 2.696590 2.806843 6 7 8 9 10 6 C 0.000000 7 H 1.072638 0.000000 8 H 1.073595 1.831737 0.000000 9 C 3.341337 4.169520 3.568647 0.000000 10 H 3.572329 4.231263 4.078786 1.073590 0.000000 11 H 4.137458 5.062817 4.203196 1.071748 1.831437 12 C 2.708740 3.475677 2.712057 1.374732 2.132995 13 H 3.162776 3.991077 2.778089 2.111317 3.069159 14 C 2.229605 2.599578 2.497922 2.421126 2.689226 15 H 2.523021 2.655005 2.528210 3.391494 3.752040 16 H 2.532134 2.641384 3.158343 2.680709 2.501354 11 12 13 14 15 11 H 0.000000 12 C 2.139689 0.000000 13 H 2.449153 1.075545 0.000000 14 C 3.392812 1.381860 2.116937 0.000000 15 H 4.278855 2.146574 2.458291 1.070792 0.000000 16 H 3.746492 2.132017 3.069054 1.074059 1.831438 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 0.330434 -1.535692 -0.273905 2 1 0 0.102637 -1.425715 -1.316281 3 1 0 0.006190 -2.434964 0.208370 4 6 0 1.150799 -0.630165 0.357043 5 1 0 1.410366 -0.799980 1.386677 6 6 0 1.566659 0.543498 -0.242630 7 1 0 2.223653 1.226978 0.259134 8 1 0 1.407181 0.698226 -1.292979 9 6 0 -1.550760 -0.544629 0.269435 10 1 0 -1.404192 -0.671847 1.325337 11 1 0 -2.148366 -1.277790 -0.234535 12 6 0 -1.138721 0.604331 -0.363024 13 1 0 -1.368440 0.726257 -1.406653 14 6 0 -0.354469 1.560246 0.253993 15 1 0 -0.070902 2.462875 -0.247451 16 1 0 -0.181783 1.510430 1.312908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5286014 3.9194245 2.4575967 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 230.7032661000 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) = -231.596629779 A.U. after 14 cycles Convg = 0.3146D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003192191 -0.013497665 0.024884107 2 1 -0.002755233 0.000581229 -0.010368983 3 1 -0.001146235 0.002041980 -0.009503431 4 6 0.002613568 0.009503097 -0.044524913 5 1 0.000062094 -0.000199999 0.000820039 6 6 -0.012291067 -0.012855878 0.025862273 7 1 -0.000482923 0.001017080 -0.002708408 8 1 0.001493793 -0.000529978 -0.007544722 9 6 0.007284961 0.012141154 -0.028690625 10 1 -0.001064479 0.000594058 0.007249487 11 1 -0.000151156 -0.001558951 0.007056679 12 6 0.009999491 -0.009606848 0.048898160 13 1 -0.000123812 0.000129360 -0.000789935 14 6 -0.009259513 0.011922935 -0.022976053 15 1 0.000581667 -0.000845797 0.005869057 16 1 0.002046654 0.001164224 0.006467266 ------------------------------------------------------------------- Cartesian Forces: Max 0.048898160 RMS 0.013469839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014609277 RMS 0.004793406 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03904 0.00622 0.00961 0.01260 0.01365 Eigenvalues --- 0.01590 0.01857 0.02048 0.02157 0.02236 Eigenvalues --- 0.02364 0.02700 0.02874 0.03300 0.03614 Eigenvalues --- 0.03960 0.07265 0.10425 0.10770 0.10832 Eigenvalues --- 0.12095 0.12222 0.12282 0.12359 0.15126 Eigenvalues --- 0.15378 0.17565 0.17811 0.27868 0.36683 Eigenvalues --- 0.36950 0.37386 0.38254 0.38556 0.39073 Eigenvalues --- 0.39197 0.39503 0.39804 0.39980 0.45507 Eigenvalues --- 0.45925 0.507561000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00752 -0.00034 -0.12833 0.38328 0.15370 R6 R7 R8 R9 R10 1 0.17506 0.12450 0.14368 -0.02406 0.13256 R11 R12 R13 R14 R15 1 -0.00039 0.12125 0.13588 -0.01094 0.00971 R16 R17 R18 R19 R20 1 -0.09894 0.04158 0.00522 0.00583 -0.11598 R21 R22 R23 R24 R25 1 -0.35355 -0.14458 -0.13365 -0.20136 0.03365 R26 R27 R28 R29 R30 1 -0.11719 -0.00868 -0.00383 -0.12526 0.00009 R31 R32 R33 A1 A2 1 0.12345 0.00110 0.00614 -0.02262 0.04450 A3 A4 A5 A6 A7 1 0.01788 0.02659 -0.00773 -0.02048 -0.01268 A8 A9 A10 A11 A12 1 -0.04412 0.00427 -0.01283 0.04051 0.01188 A13 A14 A15 A16 A17 1 0.02275 0.00318 -0.02509 -0.01588 -0.04616 A18 D1 D2 D3 D4 1 0.00754 -0.11445 -0.09301 0.21198 0.23342 D5 D6 D7 D8 D9 1 0.16706 -0.11319 0.18604 -0.09421 -0.10275 D10 D11 D12 D13 D14 1 -0.11251 0.20402 0.19426 0.21049 -0.08341 D15 D16 1 0.19839 -0.09551 RFO step: Lambda0=2.096982848D-04 Lambda=-2.45517453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02370556 RMS(Int)= 0.00079938 Iteration 2 RMS(Cart)= 0.00059985 RMS(Int)= 0.00059124 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00059124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02697 -0.00062 0.00000 -0.00069 -0.00062 2.02635 R2 2.02334 -0.00149 0.00000 0.00006 0.00016 2.02350 R3 2.59868 -0.00543 0.00000 -0.00071 -0.00089 2.59780 R4 4.14721 -0.00451 0.00000 -0.04909 -0.04883 4.09838 R5 4.74796 -0.00417 0.00000 -0.03781 -0.03806 4.70990 R6 4.71012 0.00330 0.00000 0.01643 0.01619 4.72632 R7 4.90822 0.00588 0.00000 0.04851 0.04858 4.95680 R8 4.63832 -0.00387 0.00000 -0.02775 -0.02805 4.61026 R9 4.84403 0.00565 0.00000 0.06307 0.06347 4.90750 R10 4.62932 0.00595 0.00000 0.04298 0.04276 4.67209 R11 2.03210 -0.00001 0.00000 -0.00014 -0.00014 2.03196 R12 2.61167 -0.01069 0.00000 -0.00081 -0.00091 2.61076 R13 5.11045 0.00050 0.00000 0.00387 0.00401 5.11446 R14 5.16394 0.00116 0.00000 0.01101 0.01141 5.17535 R15 5.10029 0.01461 0.00000 0.09778 0.09749 5.19778 R16 5.02623 0.00348 0.00000 0.02295 0.02298 5.04921 R17 5.09582 0.00239 0.00000 0.03146 0.03176 5.12758 R18 2.02699 -0.00089 0.00000 0.00120 0.00126 2.02825 R19 2.02880 -0.00028 0.00000 -0.00017 -0.00010 2.02870 R20 5.11878 -0.00047 0.00000 -0.00575 -0.00594 5.11284 R21 4.21334 -0.00361 0.00000 -0.08017 -0.07996 4.13338 R22 4.76782 0.00468 0.00000 0.00631 0.00622 4.77404 R23 4.78504 -0.00522 0.00000 -0.05789 -0.05814 4.72690 R24 4.91249 0.00108 0.00000 -0.03338 -0.03350 4.87899 R25 5.12504 0.00086 0.00000 0.01752 0.01805 5.14309 R26 4.72039 -0.00338 0.00000 -0.04097 -0.04136 4.67903 R27 2.02879 0.00027 0.00000 -0.00030 -0.00026 2.02853 R28 2.02531 -0.00117 0.00000 0.00049 0.00061 2.02592 R29 2.59787 -0.00606 0.00000 -0.00140 -0.00155 2.59632 R30 2.03249 -0.00003 0.00000 -0.00008 -0.00008 2.03241 R31 2.61134 -0.01088 0.00000 -0.00073 -0.00082 2.61052 R32 2.02350 -0.00123 0.00000 0.00097 0.00102 2.02452 R33 2.02968 0.00011 0.00000 -0.00010 -0.00005 2.02963 A1 2.04825 0.00004 0.00000 -0.00286 -0.00397 2.04428 A2 2.10024 -0.00170 0.00000 -0.00626 -0.00769 2.09255 A3 2.12592 0.00027 0.00000 -0.00220 -0.00335 2.12257 A4 2.07068 0.00075 0.00000 0.00253 0.00242 2.07311 A5 2.14079 -0.00207 0.00000 -0.00984 -0.01067 2.13012 A6 2.06796 0.00083 0.00000 0.00335 0.00325 2.07121 A7 2.12052 -0.00109 0.00000 -0.00535 -0.00652 2.11400 A8 2.09694 0.00025 0.00000 -0.00607 -0.00767 2.08927 A9 2.04520 -0.00102 0.00000 -0.00652 -0.00771 2.03749 A10 2.04603 -0.00050 0.00000 -0.00387 -0.00500 2.04103 A11 2.10668 -0.00044 0.00000 -0.00547 -0.00689 2.09978 A12 2.12061 -0.00062 0.00000 -0.00270 -0.00384 2.11676 A13 2.06819 0.00044 0.00000 0.00243 0.00234 2.07053 A14 2.14460 -0.00166 0.00000 -0.00901 -0.00990 2.13471 A15 2.06696 0.00074 0.00000 0.00277 0.00270 2.06966 A16 2.12271 -0.00069 0.00000 -0.00514 -0.00636 2.11635 A17 2.09368 -0.00045 0.00000 -0.00605 -0.00750 2.08617 A18 2.04678 -0.00056 0.00000 -0.00644 -0.00768 2.03910 D1 -3.07618 0.00464 0.00000 0.03910 0.03902 -3.03716 D2 0.15984 0.01077 0.00000 0.08862 0.08829 0.24812 D3 -0.08030 -0.00686 0.00000 -0.05461 -0.05453 -0.13483 D4 -3.12747 -0.00073 0.00000 -0.00509 -0.00527 -3.13273 D5 -3.11867 -0.00143 0.00000 0.00164 0.00168 -3.11699 D6 -0.19948 -0.01148 0.00000 -0.09510 -0.09471 -0.29419 D7 0.11720 0.00470 0.00000 0.05112 0.05094 0.16814 D8 3.03639 -0.00535 0.00000 -0.04562 -0.04546 2.99094 D9 -3.06306 0.00534 0.00000 0.04241 0.04228 -3.02078 D10 0.16892 0.01162 0.00000 0.09225 0.09190 0.26082 D11 -0.07618 -0.00683 0.00000 -0.05165 -0.05160 -0.12779 D12 -3.12739 -0.00056 0.00000 -0.00181 -0.00198 -3.12937 D13 -3.10695 -0.00168 0.00000 0.00446 0.00447 -3.10247 D14 -0.18486 -0.01089 0.00000 -0.09172 -0.09140 -0.27625 D15 0.12497 0.00460 0.00000 0.05428 0.05409 0.17906 D16 3.04706 -0.00461 0.00000 -0.04189 -0.04178 3.00528 Item Value Threshold Converged? Maximum Force 0.014609 0.000450 NO RMS Force 0.004793 0.000300 NO Maximum Displacement 0.089935 0.001800 NO RMS Displacement 0.023853 0.001200 NO Predicted change in Energy=-9.075290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.585008 -0.771452 -0.000945 2 1 0 4.561252 0.284824 0.182204 3 1 0 3.646197 -1.259983 -0.163948 4 6 0 5.778704 -1.390666 -0.286337 5 1 0 5.769824 -2.429850 -0.562408 6 6 0 6.995241 -0.772680 -0.069932 7 1 0 7.917817 -1.261352 -0.319009 8 1 0 7.034291 0.291110 0.069052 9 6 0 4.571675 -1.187431 2.127515 10 1 0 4.547235 -2.253319 2.002693 11 1 0 3.635626 -0.698353 2.311766 12 6 0 5.766650 -0.540197 2.329397 13 1 0 5.751163 0.509461 2.563248 14 6 0 6.984411 -1.145061 2.085402 15 1 0 7.906833 -0.636997 2.282269 16 1 0 7.032720 -2.212339 1.975261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072300 0.000000 3 H 1.070793 1.828544 0.000000 4 C 1.374695 2.123437 2.140010 0.000000 5 H 2.114075 3.063421 2.457062 1.075267 0.000000 6 C 2.411221 2.665743 3.385616 1.381556 2.119055 7 H 3.383605 3.729397 4.274433 2.143267 2.457337 8 H 2.670754 2.475634 3.733545 2.128655 3.066145 9 C 2.168769 2.439647 2.472362 2.706457 3.196069 10 H 2.492373 3.123547 2.548121 2.738676 2.847039 11 H 2.501060 2.521597 2.538641 3.438346 3.976652 12 C 2.623023 2.596936 3.351295 2.750547 3.454466 13 H 3.094470 2.671276 3.872907 3.425109 4.290643 14 C 3.201494 3.396827 4.026966 2.671928 3.183835 15 H 4.033072 4.056222 4.952283 3.419749 3.984133 16 H 3.460179 3.944493 4.117248 2.713398 2.842882 6 7 8 9 10 6 C 0.000000 7 H 1.073306 0.000000 8 H 1.073542 1.827935 0.000000 9 C 3.297645 4.145795 3.533813 0.000000 10 H 3.532817 4.211309 4.049511 1.073450 0.000000 11 H 4.118861 5.057183 4.190433 1.072069 1.828791 12 C 2.705598 3.487354 2.721607 1.373912 2.128026 13 H 3.182019 4.017159 2.813380 2.111989 3.065390 14 C 2.187292 2.581852 2.476034 2.413476 2.678601 15 H 2.526313 2.675179 2.553633 3.383815 3.738657 16 H 2.501366 2.636559 3.146568 2.670274 2.485974 11 12 13 14 15 11 H 0.000000 12 C 2.136957 0.000000 13 H 2.448990 1.075503 0.000000 14 C 3.386023 1.381426 2.118178 0.000000 15 H 4.271749 2.142890 2.457687 1.071330 0.000000 16 H 3.734385 2.127065 3.065340 1.074033 1.827575 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 0.534204 -1.473952 -0.274476 2 1 0 0.298398 -1.396719 -1.317671 3 1 0 0.382434 -2.426150 0.191231 4 6 0 1.253702 -0.477272 0.340942 5 1 0 1.563966 -0.617032 1.360943 6 6 0 1.446329 0.757924 -0.247178 7 1 0 2.029589 1.517907 0.236783 8 1 0 1.273487 0.878725 -1.299805 9 6 0 -1.437602 -0.754752 0.271686 10 1 0 -1.272746 -0.856986 1.327464 11 1 0 -1.965034 -1.550041 -0.216844 12 6 0 -1.240541 0.456152 -0.346790 13 1 0 -1.520473 0.558663 -1.380152 14 6 0 -0.552035 1.490338 0.257160 15 1 0 -0.438719 2.439711 -0.226160 16 1 0 -0.375243 1.461295 1.316145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5507277 3.9228408 2.4569023 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 230.8583533032 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) = -231.605591075 A.U. after 14 cycles Convg = 0.3788D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002121416 -0.010046711 0.019835420 2 1 -0.002955647 0.000549207 -0.008505240 3 1 -0.001221851 0.001558670 -0.006965740 4 6 0.000953492 0.006597369 -0.033960718 5 1 0.000074500 -0.000238029 0.000765155 6 6 -0.007767867 -0.009203122 0.021625352 7 1 -0.000350171 0.000910691 -0.001467267 8 1 0.001825480 -0.000605047 -0.005868422 9 6 0.004968786 0.008967359 -0.022385219 10 1 -0.001438223 0.000660791 0.005568115 11 1 -0.000303217 -0.001340871 0.005057779 12 6 0.006892074 -0.006861192 0.037774489 13 1 -0.000051299 0.000171466 -0.000742923 14 6 -0.005655842 0.008426655 -0.019824339 15 1 0.000698506 -0.000642626 0.003989717 16 1 0.002209863 0.001095391 0.005103841 ------------------------------------------------------------------- Cartesian Forces: Max 0.037774489 RMS 0.010427582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010431722 RMS 0.003463413 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03903 0.00687 0.00961 0.01259 0.01359 Eigenvalues --- 0.01552 0.01853 0.02055 0.02163 0.02227 Eigenvalues --- 0.02404 0.02710 0.03000 0.03301 0.03607 Eigenvalues --- 0.03956 0.07227 0.10308 0.10673 0.10732 Eigenvalues --- 0.11959 0.12067 0.12160 0.12245 0.15077 Eigenvalues --- 0.15331 0.17511 0.17791 0.27840 0.36644 Eigenvalues --- 0.36893 0.37317 0.38226 0.38459 0.39071 Eigenvalues --- 0.39150 0.39474 0.39794 0.39973 0.45447 Eigenvalues --- 0.45815 0.508211000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00767 0.00007 -0.12798 0.38037 0.15186 R6 R7 R8 R9 R10 1 0.17454 0.12633 0.14296 -0.02024 0.13313 R11 R12 R13 R14 R15 1 -0.00039 0.12205 0.13723 -0.00999 0.01376 R16 R17 R18 R19 R20 1 -0.09870 0.04266 0.00485 0.00576 -0.11879 R21 R22 R23 R24 R25 1 -0.35755 -0.14431 -0.13628 -0.20268 0.03522 R26 R27 R28 R29 R30 1 -0.11940 -0.00860 -0.00344 -0.12532 0.00009 R31 R32 R33 A1 A2 1 0.12389 0.00083 0.00613 -0.01414 0.05311 A3 A4 A5 A6 A7 1 0.02611 0.02590 -0.00762 -0.02102 -0.02048 A8 A9 A10 A11 A12 1 -0.05240 -0.00389 -0.00503 0.04849 0.01966 A13 A14 A15 A16 A17 1 0.02305 0.00261 -0.02467 -0.02434 -0.05425 A18 D1 D2 D3 D4 1 -0.00131 -0.11252 -0.08846 0.20789 0.23195 D5 D6 D7 D8 D9 1 0.16562 -0.11557 0.18594 -0.09525 -0.10071 D10 D11 D12 D13 D14 1 -0.10714 0.19975 0.19332 0.20860 -0.08658 D15 D16 1 0.19851 -0.09667 RFO step: Lambda0=3.225314283D-05 Lambda=-1.68740306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02171510 RMS(Int)= 0.00074900 Iteration 2 RMS(Cart)= 0.00053551 RMS(Int)= 0.00056084 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00056084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02635 -0.00039 0.00000 -0.00025 -0.00019 2.02616 R2 2.02350 -0.00061 0.00000 0.00128 0.00131 2.02481 R3 2.59780 -0.00276 0.00000 0.00389 0.00381 2.60160 R4 4.09838 -0.00389 0.00000 -0.06131 -0.06102 4.03736 R5 4.70990 -0.00345 0.00000 -0.04451 -0.04476 4.66515 R6 4.72632 0.00213 0.00000 0.00406 0.00395 4.73027 R7 4.95680 0.00453 0.00000 0.04283 0.04279 4.99958 R8 4.61026 -0.00303 0.00000 -0.02906 -0.02933 4.58093 R9 4.90750 0.00511 0.00000 0.07575 0.07609 4.98359 R10 4.67209 0.00421 0.00000 0.02978 0.02972 4.70181 R11 2.03196 0.00003 0.00000 -0.00003 -0.00003 2.03193 R12 2.61076 -0.00573 0.00000 0.00109 0.00108 2.61184 R13 5.11446 0.00042 0.00000 -0.00316 -0.00313 5.11133 R14 5.17535 0.00127 0.00000 0.01500 0.01533 5.19068 R15 5.19778 0.01043 0.00000 0.08725 0.08687 5.28465 R16 5.04921 0.00265 0.00000 0.01882 0.01876 5.06797 R17 5.12758 0.00236 0.00000 0.03416 0.03440 5.16198 R18 2.02825 -0.00030 0.00000 0.00152 0.00152 2.02977 R19 2.02870 -0.00020 0.00000 -0.00005 0.00003 2.02873 R20 5.11284 -0.00027 0.00000 -0.00653 -0.00677 5.10607 R21 4.13338 -0.00370 0.00000 -0.07717 -0.07695 4.05643 R22 4.77404 0.00275 0.00000 -0.00626 -0.00621 4.76783 R23 4.72690 -0.00428 0.00000 -0.05500 -0.05521 4.67169 R24 4.87899 -0.00013 0.00000 -0.04253 -0.04253 4.83646 R25 5.14309 0.00125 0.00000 0.02357 0.02402 5.16711 R26 4.67903 -0.00288 0.00000 -0.03895 -0.03932 4.63971 R27 2.02853 0.00016 0.00000 -0.00013 -0.00008 2.02844 R28 2.02592 -0.00055 0.00000 0.00119 0.00124 2.02716 R29 2.59632 -0.00307 0.00000 0.00343 0.00338 2.59970 R30 2.03241 0.00001 0.00000 -0.00006 -0.00006 2.03235 R31 2.61052 -0.00590 0.00000 0.00112 0.00112 2.61163 R32 2.02452 -0.00037 0.00000 0.00209 0.00207 2.02659 R33 2.02963 0.00002 0.00000 -0.00018 -0.00013 2.02950 A1 2.04428 -0.00044 0.00000 -0.00730 -0.00863 2.03565 A2 2.09255 -0.00122 0.00000 -0.00567 -0.00723 2.08532 A3 2.12257 -0.00011 0.00000 -0.00693 -0.00822 2.11435 A4 2.07311 0.00045 0.00000 0.00013 -0.00003 2.07308 A5 2.13012 -0.00152 0.00000 -0.00793 -0.00881 2.12131 A6 2.07121 0.00049 0.00000 0.00139 0.00124 2.07245 A7 2.11400 -0.00093 0.00000 -0.00816 -0.00902 2.10499 A8 2.08927 -0.00004 0.00000 -0.00442 -0.00565 2.08362 A9 2.03749 -0.00109 0.00000 -0.01006 -0.01099 2.02651 A10 2.04103 -0.00079 0.00000 -0.00793 -0.00922 2.03180 A11 2.09978 -0.00049 0.00000 -0.00614 -0.00764 2.09215 A12 2.11676 -0.00064 0.00000 -0.00625 -0.00750 2.10926 A13 2.07053 0.00028 0.00000 0.00053 0.00036 2.07089 A14 2.13471 -0.00128 0.00000 -0.00800 -0.00893 2.12577 A15 2.06966 0.00043 0.00000 0.00106 0.00091 2.07057 A16 2.11635 -0.00070 0.00000 -0.00831 -0.00920 2.10715 A17 2.08617 -0.00042 0.00000 -0.00389 -0.00501 2.08117 A18 2.03910 -0.00079 0.00000 -0.01019 -0.01118 2.02792 D1 -3.03716 0.00356 0.00000 0.04083 0.04064 -2.99652 D2 0.24812 0.00820 0.00000 0.09304 0.09272 0.34084 D3 -0.13483 -0.00526 0.00000 -0.05869 -0.05848 -0.19331 D4 -3.13273 -0.00061 0.00000 -0.00649 -0.00640 -3.13914 D5 -3.11699 -0.00088 0.00000 -0.00687 -0.00698 -3.12397 D6 -0.29419 -0.00862 0.00000 -0.09138 -0.09110 -0.38529 D7 0.16814 0.00376 0.00000 0.04538 0.04519 0.21333 D8 2.99094 -0.00397 0.00000 -0.03913 -0.03894 2.95200 D9 -3.02078 0.00402 0.00000 0.04147 0.04126 -2.97952 D10 0.26082 0.00879 0.00000 0.09521 0.09489 0.35571 D11 -0.12779 -0.00523 0.00000 -0.05656 -0.05641 -0.18419 D12 -3.12937 -0.00046 0.00000 -0.00283 -0.00278 -3.13215 D13 -3.10247 -0.00109 0.00000 -0.00702 -0.00717 -3.10965 D14 -0.27625 -0.00826 0.00000 -0.09147 -0.09123 -0.36748 D15 0.17906 0.00369 0.00000 0.04673 0.04649 0.22555 D16 3.00528 -0.00349 0.00000 -0.03772 -0.03756 2.96771 Item Value Threshold Converged? Maximum Force 0.010432 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.082943 0.001800 NO RMS Displacement 0.021808 0.001200 NO Predicted change in Energy=-6.677407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.579694 -0.786660 0.007445 2 1 0 4.552131 0.273819 0.163129 3 1 0 3.643473 -1.266956 -0.194760 4 6 0 5.774289 -1.394452 -0.306971 5 1 0 5.768242 -2.430977 -0.592884 6 6 0 6.986643 -0.783721 -0.047192 7 1 0 7.909427 -1.264636 -0.313470 8 1 0 7.025407 0.283128 0.066200 9 6 0 4.578600 -1.171684 2.108945 10 1 0 4.551979 -2.239532 2.003146 11 1 0 3.645173 -0.690390 2.327611 12 6 0 5.774175 -0.537120 2.354889 13 1 0 5.760829 0.508266 2.607139 14 6 0 6.987600 -1.134377 2.070543 15 1 0 7.909959 -0.635939 2.296164 16 1 0 7.037028 -2.203054 1.976293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072200 0.000000 3 H 1.071486 1.824207 0.000000 4 C 1.376709 2.120801 2.137575 0.000000 5 H 2.115850 3.060458 2.455217 1.075252 0.000000 6 C 2.407571 2.662608 3.381136 1.382129 2.120314 7 H 3.379137 3.723631 4.267606 2.139090 2.454199 8 H 2.670096 2.475193 3.729389 2.125753 3.062878 9 C 2.136480 2.424124 2.488092 2.704801 3.209509 10 H 2.468690 3.114899 2.569452 2.746788 2.873208 11 H 2.503152 2.537175 2.587429 3.459749 4.008286 12 C 2.645666 2.637200 3.401950 2.796518 3.503726 13 H 3.135334 2.736622 3.935130 3.480309 4.345038 14 C 3.189874 3.398935 4.041332 2.681853 3.203412 15 H 4.043713 4.080749 4.980541 3.451484 4.019417 16 H 3.452684 3.949327 4.135937 2.731600 2.874446 6 7 8 9 10 6 C 0.000000 7 H 1.074110 0.000000 8 H 1.073558 1.822420 0.000000 9 C 3.255475 4.119604 3.503734 0.000000 10 H 3.500124 4.193994 4.029072 1.073407 0.000000 11 H 4.100467 5.048656 4.181830 1.072728 1.824120 12 C 2.702015 3.494098 2.734316 1.375703 2.125016 13 H 3.196455 4.036039 2.847142 2.113786 3.062110 14 C 2.146570 2.559346 2.455227 2.409595 2.675474 15 H 2.523028 2.684297 2.569019 3.379353 3.732747 16 H 2.472153 2.623875 3.135234 2.669305 2.485462 11 12 13 14 15 11 H 0.000000 12 C 2.134686 0.000000 13 H 2.447634 1.075472 0.000000 14 C 3.381572 1.382016 2.119240 0.000000 15 H 4.265250 2.138875 2.454520 1.072423 0.000000 16 H 3.730450 2.124493 3.062337 1.073963 1.822135 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 0.701195 -1.399203 -0.271942 2 1 0 0.468634 -1.359354 -1.317858 3 1 0 0.713335 -2.370278 0.180770 4 6 0 1.327401 -0.327832 0.324177 5 1 0 1.676749 -0.429804 1.335969 6 6 0 1.314479 0.928853 -0.251024 7 1 0 1.821709 1.750705 0.219071 8 1 0 1.137933 1.023601 -1.305718 9 6 0 -1.310075 -0.925184 0.270874 10 1 0 -1.137995 -1.006396 1.327281 11 1 0 -1.773630 -1.768392 -0.203322 12 6 0 -1.315173 0.312671 -0.329331 13 1 0 -1.637015 0.388252 -1.352730 14 6 0 -0.714495 1.409614 0.258777 15 1 0 -0.753860 2.373150 -0.210414 16 1 0 -0.535849 1.405004 1.317767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684136 3.9319364 2.4557086 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 230.9824548185 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) = -231.612178901 A.U. after 13 cycles Convg = 0.5717D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001599512 -0.006750642 0.014775323 2 1 -0.002802683 0.000522729 -0.006549608 3 1 -0.001157161 0.001058451 -0.004398982 4 6 0.000140549 0.004435614 -0.023688227 5 1 0.000096116 -0.000237782 0.000599765 6 6 -0.004516027 -0.006152154 0.016301140 7 1 -0.000237893 0.000748830 -0.000478307 8 1 0.001742915 -0.000567738 -0.004200539 9 6 0.003203700 0.005955673 -0.016329547 10 1 -0.001536765 0.000592672 0.003976800 11 1 -0.000390363 -0.001038143 0.003150315 12 6 0.004538505 -0.004745132 0.026747790 13 1 0.000015603 0.000185769 -0.000569511 14 6 -0.003287713 0.005572114 -0.015303806 15 1 0.000608002 -0.000470111 0.002235563 16 1 0.001983702 0.000889848 0.003731831 ------------------------------------------------------------------- Cartesian Forces: Max 0.026747790 RMS 0.007454924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006760368 RMS 0.002345970 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03885 0.00731 0.00961 0.01258 0.01350 Eigenvalues --- 0.01521 0.01836 0.02054 0.02164 0.02214 Eigenvalues --- 0.02435 0.02711 0.03093 0.03326 0.03599 Eigenvalues --- 0.03965 0.07108 0.10139 0.10496 0.10619 Eigenvalues --- 0.11794 0.11879 0.12022 0.12113 0.15008 Eigenvalues --- 0.15259 0.17439 0.17768 0.27797 0.36580 Eigenvalues --- 0.36837 0.37222 0.38196 0.38348 0.39068 Eigenvalues --- 0.39087 0.39443 0.39781 0.39965 0.45347 Eigenvalues --- 0.45711 0.508141000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00780 0.00055 -0.12773 0.37912 0.15095 R6 R7 R8 R9 R10 1 0.17376 0.12743 0.14314 -0.01763 0.13277 R11 R12 R13 R14 R15 1 -0.00038 0.12279 0.13867 -0.00906 0.01576 R16 R17 R18 R19 R20 1 -0.09929 0.04289 0.00427 0.00574 -0.12174 R21 R22 R23 R24 R25 1 -0.36010 -0.14398 -0.13788 -0.20305 0.03614 R26 R27 R28 R29 R30 1 -0.12102 -0.00844 -0.00298 -0.12551 0.00009 R31 R32 R33 A1 A2 1 0.12429 0.00038 0.00613 -0.00487 0.06236 A3 A4 A5 A6 A7 1 0.03496 0.02515 -0.00754 -0.02159 -0.02724 A8 A9 A10 A11 A12 1 -0.05970 -0.01116 0.00334 0.05681 0.02781 A13 A14 A15 A16 A17 1 0.02330 0.00204 -0.02424 -0.03172 -0.06144 A18 D1 D2 D3 D4 1 -0.00923 -0.11118 -0.08535 0.20446 0.23029 D5 D6 D7 D8 D9 1 0.16375 -0.11619 0.18448 -0.09546 -0.09928 D10 D11 D12 D13 D14 1 -0.10328 0.19612 0.19212 0.20629 -0.08783 D15 D16 1 0.19720 -0.09692 RFO step: Lambda0=3.296218106D-06 Lambda=-1.01082332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.01987847 RMS(Int)= 0.00068163 Iteration 2 RMS(Cart)= 0.00048040 RMS(Int)= 0.00050875 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00050875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02616 -0.00021 0.00000 0.00039 0.00045 2.02662 R2 2.02481 0.00008 0.00000 0.00244 0.00238 2.02720 R3 2.60160 -0.00102 0.00000 0.00682 0.00683 2.60843 R4 4.03736 -0.00310 0.00000 -0.06928 -0.06900 3.96836 R5 4.66515 -0.00256 0.00000 -0.04773 -0.04797 4.61718 R6 4.73027 0.00108 0.00000 -0.01055 -0.01055 4.71972 R7 4.99958 0.00308 0.00000 0.03530 0.03511 5.03470 R8 4.58093 -0.00206 0.00000 -0.02479 -0.02505 4.55588 R9 4.98359 0.00422 0.00000 0.08802 0.08830 5.07189 R10 4.70181 0.00247 0.00000 0.00918 0.00929 4.71110 R11 2.03193 0.00007 0.00000 0.00013 0.00013 2.03206 R12 2.61184 -0.00265 0.00000 0.00263 0.00268 2.61452 R13 5.11133 0.00024 0.00000 -0.01021 -0.01027 5.10106 R14 5.19068 0.00120 0.00000 0.01828 0.01854 5.20922 R15 5.28465 0.00676 0.00000 0.07417 0.07379 5.35845 R16 5.06797 0.00176 0.00000 0.01122 0.01109 5.07906 R17 5.16198 0.00200 0.00000 0.03453 0.03473 5.19670 R18 2.02977 0.00000 0.00000 0.00146 0.00143 2.03120 R19 2.02873 -0.00017 0.00000 0.00012 0.00019 2.02892 R20 5.10607 -0.00015 0.00000 -0.00900 -0.00926 5.09680 R21 4.05643 -0.00313 0.00000 -0.07696 -0.07672 3.97971 R22 4.76783 0.00128 0.00000 -0.02344 -0.02330 4.74453 R23 4.67169 -0.00314 0.00000 -0.05253 -0.05270 4.61899 R24 4.83646 -0.00075 0.00000 -0.05511 -0.05505 4.78142 R25 5.16711 0.00130 0.00000 0.02856 0.02895 5.19606 R26 4.63971 -0.00220 0.00000 -0.03789 -0.03823 4.60148 R27 2.02844 0.00007 0.00000 0.00016 0.00022 2.02866 R28 2.02716 -0.00006 0.00000 0.00180 0.00179 2.02896 R29 2.59970 -0.00108 0.00000 0.00691 0.00697 2.60667 R30 2.03235 0.00005 0.00000 0.00003 0.00003 2.03237 R31 2.61163 -0.00280 0.00000 0.00262 0.00266 2.61429 R32 2.02659 0.00009 0.00000 0.00253 0.00246 2.02904 R33 2.02950 -0.00003 0.00000 -0.00014 -0.00011 2.02939 A1 2.03565 -0.00074 0.00000 -0.01248 -0.01381 2.02184 A2 2.08532 -0.00073 0.00000 -0.00439 -0.00585 2.07948 A3 2.11435 -0.00027 0.00000 -0.01078 -0.01194 2.10241 A4 2.07308 0.00024 0.00000 -0.00187 -0.00207 2.07101 A5 2.12131 -0.00100 0.00000 -0.00662 -0.00757 2.11374 A6 2.07245 0.00020 0.00000 -0.00083 -0.00105 2.07140 A7 2.10499 -0.00064 0.00000 -0.00913 -0.00970 2.09529 A8 2.08362 -0.00016 0.00000 -0.00294 -0.00387 2.07975 A9 2.02651 -0.00100 0.00000 -0.01251 -0.01317 2.01333 A10 2.03180 -0.00092 0.00000 -0.01234 -0.01360 2.01820 A11 2.09215 -0.00038 0.00000 -0.00588 -0.00726 2.08489 A12 2.10926 -0.00055 0.00000 -0.00940 -0.01055 2.09871 A13 2.07089 0.00015 0.00000 -0.00127 -0.00151 2.06939 A14 2.12577 -0.00090 0.00000 -0.00749 -0.00849 2.11728 A15 2.07057 0.00018 0.00000 -0.00072 -0.00095 2.06962 A16 2.10715 -0.00053 0.00000 -0.00955 -0.01015 2.09700 A17 2.08117 -0.00033 0.00000 -0.00223 -0.00306 2.07811 A18 2.02792 -0.00083 0.00000 -0.01281 -0.01355 2.01437 D1 -2.99652 0.00247 0.00000 0.04144 0.04118 -2.95534 D2 0.34084 0.00577 0.00000 0.09674 0.09644 0.43728 D3 -0.19331 -0.00363 0.00000 -0.05559 -0.05526 -0.24857 D4 -3.13914 -0.00033 0.00000 -0.00029 0.00000 -3.13914 D5 -3.12397 -0.00061 0.00000 -0.01534 -0.01550 -3.13947 D6 -0.38529 -0.00594 0.00000 -0.08764 -0.08743 -0.47272 D7 0.21333 0.00268 0.00000 0.04005 0.03988 0.25321 D8 2.95200 -0.00264 0.00000 -0.03224 -0.03204 2.91995 D9 -2.97952 0.00273 0.00000 0.03912 0.03887 -2.94065 D10 0.35571 0.00610 0.00000 0.09614 0.09587 0.45157 D11 -0.18419 -0.00364 0.00000 -0.05577 -0.05553 -0.23972 D12 -3.13215 -0.00027 0.00000 0.00125 0.00146 -3.13069 D13 -3.10965 -0.00079 0.00000 -0.01833 -0.01857 -3.12821 D14 -0.36748 -0.00578 0.00000 -0.09129 -0.09111 -0.45859 D15 0.22555 0.00258 0.00000 0.03873 0.03849 0.26404 D16 2.96771 -0.00240 0.00000 -0.03423 -0.03405 2.93367 Item Value Threshold Converged? Maximum Force 0.006760 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.073817 0.001800 NO RMS Displacement 0.019942 0.001200 NO Predicted change in Energy=-4.359880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.573158 -0.799778 0.018666 2 1 0 4.534917 0.264901 0.141645 3 1 0 3.641809 -1.277017 -0.217172 4 6 0 5.770666 -1.394265 -0.324629 5 1 0 5.767854 -2.429556 -0.615277 6 6 0 6.979593 -0.792107 -0.024468 7 1 0 7.902049 -1.269256 -0.301485 8 1 0 7.023654 0.276921 0.064896 9 6 0 4.583491 -1.156920 2.088016 10 1 0 4.548817 -2.226431 2.002049 11 1 0 3.654271 -0.680643 2.338000 12 6 0 5.781631 -0.538272 2.378628 13 1 0 5.770984 0.503343 2.646201 14 6 0 6.991383 -1.126069 2.054821 15 1 0 7.913231 -0.633542 2.300779 16 1 0 7.047141 -2.195594 1.975556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072440 0.000000 3 H 1.072747 1.817664 0.000000 4 C 1.380323 2.120689 2.134789 0.000000 5 H 2.117867 3.058295 2.450898 1.075319 0.000000 6 C 2.406834 2.668577 3.378324 1.383545 2.120992 7 H 3.377044 3.726605 4.261081 2.135172 2.449398 8 H 2.677003 2.489949 3.732446 2.124752 3.060177 9 C 2.099968 2.410870 2.493006 2.699365 3.214049 10 H 2.443306 3.109346 2.578564 2.756600 2.894427 11 H 2.497571 2.548248 2.623876 3.475339 4.030854 12 C 2.664247 2.683929 3.444235 2.835567 3.541273 13 H 3.168099 2.803126 3.987728 3.525159 4.386245 14 C 3.178082 3.410171 4.050232 2.687724 3.213336 15 H 4.048674 4.108779 4.999918 3.473047 4.041249 16 H 3.449394 3.965922 4.153086 2.749976 2.898919 6 7 8 9 10 6 C 0.000000 7 H 1.074865 0.000000 8 H 1.073661 1.815620 0.000000 9 C 3.215117 4.090863 3.478980 0.000000 10 H 3.474584 4.179309 4.017978 1.073521 0.000000 11 H 4.080619 5.035571 4.175724 1.073677 1.817289 12 C 2.697112 3.494784 2.749638 1.379391 2.124035 13 H 3.204902 4.046282 2.878121 2.116172 3.059460 14 C 2.105970 2.530216 2.434999 2.408318 2.679498 15 H 2.510696 2.678812 2.572832 3.377330 3.734410 16 H 2.444266 2.602669 3.124820 2.676016 2.498655 11 12 13 14 15 11 H 0.000000 12 C 2.132506 0.000000 13 H 2.444849 1.075486 0.000000 14 C 3.378596 1.383422 2.119926 0.000000 15 H 4.259384 2.135148 2.449703 1.073724 0.000000 16 H 3.733365 2.123841 3.059837 1.073907 1.815458 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 0.830680 -1.323109 -0.267362 2 1 0 0.614323 -1.322441 -1.317751 3 1 0 0.983226 -2.287024 0.178040 4 6 0 1.375296 -0.192547 0.307543 5 1 0 1.749499 -0.254799 1.313728 6 6 0 1.184641 1.057518 -0.253871 7 1 0 1.618209 1.926379 0.207033 8 1 0 1.011798 1.135568 -1.310650 9 6 0 -1.182254 -1.055048 0.267526 10 1 0 -1.011510 -1.123367 1.325177 11 1 0 -1.589918 -1.934103 -0.194918 12 6 0 -1.366265 0.183449 -0.311254 13 1 0 -1.719950 0.229532 -1.325874 14 6 0 -0.839881 1.328794 0.258799 15 1 0 -1.004948 2.284915 -0.201056 16 1 0 -0.664032 1.350998 1.317978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5821983 3.9496962 2.4561344 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 231.1339844686 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) = -231.616476261 A.U. after 14 cycles Convg = 0.2269D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128565 -0.003763210 0.009753678 2 1 -0.002212690 0.000465583 -0.004444564 3 1 -0.000939759 0.000569878 -0.002110433 4 6 -0.000068931 0.002684339 -0.014033826 5 1 0.000097003 -0.000194848 0.000335922 6 6 -0.002120121 -0.003584121 0.010472764 7 1 -0.000134934 0.000515587 0.000085713 8 1 0.001311673 -0.000431186 -0.002581356 9 6 0.001660064 0.003243643 -0.010500163 10 1 -0.001273999 0.000421253 0.002498930 11 1 -0.000410705 -0.000654833 0.001509120 12 6 0.002681401 -0.002920757 0.016095303 13 1 0.000055188 0.000163537 -0.000298086 14 6 -0.001633319 0.003180214 -0.010042951 15 1 0.000409981 -0.000281554 0.000894645 16 1 0.001450583 0.000586474 0.002365304 ------------------------------------------------------------------- Cartesian Forces: Max 0.016095303 RMS 0.004594788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003626209 RMS 0.001387789 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03858 0.00757 0.00960 0.01257 0.01341 Eigenvalues --- 0.01497 0.01817 0.02050 0.02163 0.02197 Eigenvalues --- 0.02455 0.02705 0.03114 0.03373 0.03590 Eigenvalues --- 0.03996 0.06937 0.09921 0.10243 0.10494 Eigenvalues --- 0.11618 0.11689 0.11882 0.11982 0.14916 Eigenvalues --- 0.15163 0.17357 0.17742 0.27742 0.36494 Eigenvalues --- 0.36785 0.37117 0.38166 0.38237 0.39016 Eigenvalues --- 0.39069 0.39416 0.39762 0.39956 0.45208 Eigenvalues --- 0.45628 0.507531000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00795 0.00113 -0.12761 0.37966 0.15113 R6 R7 R8 R9 R10 1 0.17303 0.12809 0.14420 -0.01680 0.13178 R11 R12 R13 R14 R15 1 -0.00037 0.12349 0.14046 -0.00818 0.01603 R16 R17 R18 R19 R20 1 -0.10045 0.04237 0.00358 0.00579 -0.12458 R21 R22 R23 R24 R25 1 -0.36102 -0.14310 -0.13831 -0.20200 0.03633 R26 R27 R28 R29 R30 1 -0.12196 -0.00824 -0.00244 -0.12589 0.00009 R31 R32 R33 A1 A2 1 0.12465 -0.00018 0.00612 0.00458 0.07160 A3 A4 A5 A6 A7 1 0.04377 0.02437 -0.00735 -0.02216 -0.03278 A8 A9 A10 A11 A12 1 -0.06585 -0.01731 0.01182 0.06498 0.03589 A13 A14 A15 A16 A17 1 0.02351 0.00162 -0.02380 -0.03780 -0.06758 A18 D1 D2 D3 D4 1 -0.01596 -0.11044 -0.08397 0.20183 0.22830 D5 D6 D7 D8 D9 1 0.16196 -0.11501 0.18191 -0.09505 -0.09840 D10 D11 D12 D13 D14 1 -0.10117 0.19333 0.19056 0.20414 -0.08697 D15 D16 1 0.19477 -0.09634 RFO step: Lambda0=6.328257489D-07 Lambda=-4.68781852D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.01895312 RMS(Int)= 0.00059801 Iteration 2 RMS(Cart)= 0.00044242 RMS(Int)= 0.00042268 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00042268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02662 -0.00007 0.00000 0.00122 0.00129 2.02791 R2 2.02720 0.00049 0.00000 0.00317 0.00305 2.03025 R3 2.60843 0.00005 0.00000 0.00844 0.00851 2.61694 R4 3.96836 -0.00220 0.00000 -0.07491 -0.07465 3.89372 R5 4.61718 -0.00161 0.00000 -0.04932 -0.04952 4.56765 R6 4.71972 0.00027 0.00000 -0.02845 -0.02836 4.69137 R7 5.03470 0.00169 0.00000 0.02383 0.02351 5.05820 R8 4.55588 -0.00111 0.00000 -0.01799 -0.01825 4.53763 R9 5.07189 0.00297 0.00000 0.09602 0.09627 5.16816 R10 4.71110 0.00097 0.00000 -0.01934 -0.01913 4.69197 R11 2.03206 0.00010 0.00000 0.00035 0.00035 2.03240 R12 2.61452 -0.00084 0.00000 0.00406 0.00415 2.61867 R13 5.10106 0.00007 0.00000 -0.01758 -0.01772 5.08334 R14 5.20922 0.00097 0.00000 0.01974 0.01994 5.22916 R15 5.35845 0.00363 0.00000 0.05700 0.05667 5.41511 R16 5.07906 0.00093 0.00000 -0.00050 -0.00064 5.07842 R17 5.19670 0.00141 0.00000 0.03065 0.03082 5.22753 R18 2.03120 0.00012 0.00000 0.00111 0.00106 2.03226 R19 2.02892 -0.00012 0.00000 0.00034 0.00040 2.02933 R20 5.09680 -0.00006 0.00000 -0.01378 -0.01404 5.08276 R21 3.97971 -0.00219 0.00000 -0.07933 -0.07910 3.90061 R22 4.74453 0.00032 0.00000 -0.04305 -0.04288 4.70165 R23 4.61899 -0.00195 0.00000 -0.05125 -0.05139 4.56761 R24 4.78142 -0.00084 0.00000 -0.06786 -0.06779 4.71363 R25 5.19606 0.00108 0.00000 0.03000 0.03034 5.22641 R26 4.60148 -0.00144 0.00000 -0.03896 -0.03924 4.56225 R27 2.02866 0.00001 0.00000 0.00051 0.00056 2.02922 R28 2.02896 0.00027 0.00000 0.00217 0.00212 2.03108 R29 2.60667 0.00014 0.00000 0.00920 0.00934 2.61601 R30 2.03237 0.00008 0.00000 0.00020 0.00020 2.03257 R31 2.61429 -0.00094 0.00000 0.00407 0.00413 2.61842 R32 2.02904 0.00025 0.00000 0.00238 0.00228 2.03132 R33 2.02939 -0.00004 0.00000 0.00005 0.00008 2.02947 A1 2.02184 -0.00077 0.00000 -0.01661 -0.01769 2.00416 A2 2.07948 -0.00033 0.00000 -0.00269 -0.00386 2.07562 A3 2.10241 -0.00020 0.00000 -0.01263 -0.01346 2.08895 A4 2.07101 0.00010 0.00000 -0.00348 -0.00371 2.06729 A5 2.11374 -0.00051 0.00000 -0.00564 -0.00660 2.10714 A6 2.07140 -0.00002 0.00000 -0.00319 -0.00345 2.06794 A7 2.09529 -0.00033 0.00000 -0.00904 -0.00940 2.08589 A8 2.07975 -0.00016 0.00000 -0.00180 -0.00247 2.07728 A9 2.01333 -0.00073 0.00000 -0.01349 -0.01394 1.99939 A10 2.01820 -0.00080 0.00000 -0.01547 -0.01651 2.00169 A11 2.08489 -0.00023 0.00000 -0.00505 -0.00613 2.07876 A12 2.09871 -0.00033 0.00000 -0.01104 -0.01190 2.08681 A13 2.06939 0.00006 0.00000 -0.00286 -0.00312 2.06626 A14 2.11728 -0.00050 0.00000 -0.00711 -0.00813 2.10915 A15 2.06962 0.00000 0.00000 -0.00252 -0.00277 2.06685 A16 2.09700 -0.00031 0.00000 -0.00972 -0.01009 2.08692 A17 2.07811 -0.00021 0.00000 -0.00107 -0.00167 2.07644 A18 2.01437 -0.00065 0.00000 -0.01387 -0.01440 1.99997 D1 -2.95534 0.00150 0.00000 0.04242 0.04217 -2.91317 D2 0.43728 0.00352 0.00000 0.09892 0.09868 0.53596 D3 -0.24857 -0.00207 0.00000 -0.04441 -0.04405 -0.29262 D4 -3.13914 -0.00005 0.00000 0.01209 0.01246 -3.12667 D5 -3.13947 -0.00041 0.00000 -0.02169 -0.02185 3.12187 D6 -0.47272 -0.00349 0.00000 -0.08241 -0.08224 -0.55496 D7 0.25321 0.00160 0.00000 0.03486 0.03472 0.28793 D8 2.91995 -0.00149 0.00000 -0.02586 -0.02567 2.89429 D9 -2.94065 0.00158 0.00000 0.03656 0.03631 -2.90434 D10 0.45157 0.00362 0.00000 0.09406 0.09383 0.54541 D11 -0.23972 -0.00212 0.00000 -0.04813 -0.04786 -0.28758 D12 -3.13069 -0.00008 0.00000 0.00938 0.00967 -3.12102 D13 -3.12821 -0.00055 0.00000 -0.02733 -0.02758 3.12739 D14 -0.45859 -0.00347 0.00000 -0.08927 -0.08913 -0.54771 D15 0.26404 0.00149 0.00000 0.03023 0.03001 0.29405 D16 2.93367 -0.00143 0.00000 -0.03171 -0.03154 2.90213 Item Value Threshold Converged? Maximum Force 0.003626 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.062866 0.001800 NO RMS Displacement 0.019020 0.001200 NO Predicted change in Energy=-2.289051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.566787 -0.809755 0.032424 2 1 0 4.510982 0.258505 0.117874 3 1 0 3.641408 -1.290645 -0.225786 4 6 0 5.768181 -1.390155 -0.338423 5 1 0 5.768753 -2.425641 -0.629063 6 6 0 6.974677 -0.797663 -0.001382 7 1 0 7.896266 -1.274747 -0.283525 8 1 0 7.028581 0.272749 0.065804 9 6 0 4.586454 -1.143922 2.065517 10 1 0 4.538050 -2.214594 1.999140 11 1 0 3.662224 -0.668911 2.340032 12 6 0 5.788410 -0.543630 2.399166 13 1 0 5.780970 0.494768 2.679468 14 6 0 6.995164 -1.120398 2.037240 15 1 0 7.916151 -0.629929 2.295498 16 1 0 7.061588 -2.190317 1.972245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073124 0.000000 3 H 1.074362 1.809455 0.000000 4 C 1.384825 2.122931 2.132077 0.000000 5 H 2.119759 3.056885 2.444677 1.075502 0.000000 6 C 2.408158 2.683189 3.376991 1.385740 2.120979 7 H 3.376607 3.737931 4.255279 2.131919 2.443413 8 H 2.689491 2.518178 3.741947 2.125384 3.057993 9 C 2.060466 2.401210 2.482883 2.689989 3.209579 10 H 2.417099 3.107428 2.570591 2.767150 2.909746 11 H 2.482564 2.553131 2.640152 3.482724 4.042164 12 C 2.676686 2.734874 3.472465 2.865555 3.565463 13 H 3.191060 2.868877 4.025658 3.558197 4.413085 14 C 3.164301 3.428775 4.049438 2.687384 3.211996 15 H 4.046242 4.138421 5.006679 3.482708 4.048328 16 H 3.448607 3.992620 4.163938 2.766288 2.914379 6 7 8 9 10 6 C 0.000000 7 H 1.075426 0.000000 8 H 1.073873 1.808218 0.000000 9 C 3.177353 4.060784 3.459739 0.000000 10 H 3.456432 4.167911 4.015894 1.073818 0.000000 11 H 4.058465 5.017688 4.170275 1.074800 1.808981 12 C 2.689682 3.489186 2.765696 1.384331 2.124980 13 H 3.206598 4.047838 2.904663 2.118752 3.057505 14 C 2.064112 2.494345 2.414236 2.408991 2.690004 15 H 2.488004 2.658485 2.564009 3.376976 3.743067 16 H 2.417073 2.573607 3.114852 2.688854 2.523798 11 12 13 14 15 11 H 0.000000 12 C 2.130695 0.000000 13 H 2.440994 1.075591 0.000000 14 C 3.376982 1.385607 2.120256 0.000000 15 H 4.254339 2.132012 2.443639 1.074930 0.000000 16 H 3.742409 2.124811 3.057749 1.073948 1.808199 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 0.926553 -1.253044 -0.261937 2 1 0 0.739023 -1.291235 -1.317858 3 1 0 1.187651 -2.194847 0.184255 4 6 0 1.402720 -0.076364 0.291623 5 1 0 1.788834 -0.101755 1.295105 6 6 0 1.065146 1.151114 -0.255748 7 1 0 1.431078 2.053431 0.200824 8 1 0 0.900415 1.221763 -1.314556 9 6 0 -1.063442 -1.150247 0.262349 10 1 0 -0.899248 -1.215370 1.321540 11 1 0 -1.421708 -2.055558 -0.192901 12 6 0 -1.398573 0.072652 -0.293147 13 1 0 -1.774980 0.090774 -1.300562 14 6 0 -0.931383 1.255116 0.257685 15 1 0 -1.193620 2.192659 -0.198078 16 1 0 -0.763574 1.304776 1.317278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914753 3.9807182 2.4604741 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 231.3746616496 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) = -231.618729009 A.U. after 14 cycles Convg = 0.1549D-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 0.000466255 -0.001356073 0.004879598 2 1 -0.001214356 0.000316840 -0.002155010 3 1 -0.000556654 0.000176187 -0.000520034 4 6 0.000031628 0.001154619 -0.005582404 5 1 0.000059319 -0.000115745 0.000054085 6 6 -0.000451394 -0.001449932 0.004707739 7 1 -0.000006834 0.000238058 0.000157476 8 1 0.000646707 -0.000216386 -0.001118274 9 6 0.000356515 0.001080794 -0.004996444 10 1 -0.000689742 0.000191167 0.001154893 11 1 -0.000332142 -0.000249471 0.000364649 12 6 0.001128479 -0.001215163 0.006470410 13 1 0.000052785 0.000103671 -0.000022565 14 6 -0.000430781 0.001199683 -0.004652709 15 1 0.000214663 -0.000103792 0.000170843 16 1 0.000725552 0.000245544 0.001087747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006470410 RMS 0.001987725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001507523 RMS 0.000597541 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03828 0.00773 0.00960 0.01254 0.01341 Eigenvalues --- 0.01484 0.01802 0.02045 0.02158 0.02178 Eigenvalues --- 0.02466 0.02693 0.03095 0.03388 0.03582 Eigenvalues --- 0.04039 0.06744 0.09667 0.09940 0.10361 Eigenvalues --- 0.11447 0.11522 0.11757 0.11864 0.14807 Eigenvalues --- 0.15046 0.17273 0.17717 0.27675 0.36391 Eigenvalues --- 0.36734 0.37018 0.38139 0.38144 0.38955 Eigenvalues --- 0.39067 0.39396 0.39732 0.39941 0.45051 Eigenvalues --- 0.45560 0.506371000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00817 0.00179 -0.12765 0.38204 0.15239 R6 R7 R8 R9 R10 1 0.17301 0.12882 0.14578 -0.01835 0.13120 R11 R12 R13 R14 R15 1 -0.00036 0.12413 0.14277 -0.00755 0.01520 R16 R17 R18 R19 R20 1 -0.10171 0.04124 0.00284 0.00587 -0.12701 R21 R22 R23 R24 R25 1 -0.36027 -0.14090 -0.13754 -0.19909 0.03566 R26 R27 R28 R29 R30 1 -0.12210 -0.00801 -0.00187 -0.12659 0.00010 R31 R32 R33 A1 A2 1 0.12494 -0.00080 0.00607 0.01350 0.08007 A3 A4 A5 A6 A7 1 0.05175 0.02360 -0.00694 -0.02265 -0.03713 A8 A9 A10 A11 A12 1 -0.07092 -0.02226 0.01989 0.07229 0.04331 A13 A14 A15 A16 A17 1 0.02371 0.00150 -0.02332 -0.04262 -0.07270 A18 D1 D2 D3 D4 1 -0.02140 -0.11034 -0.08450 0.19967 0.22551 D5 D6 D7 D8 D9 1 0.16075 -0.11229 0.17863 -0.09441 -0.09804 D10 D11 D12 D13 D14 1 -0.10094 0.19134 0.18844 0.20276 -0.08414 D15 D16 1 0.19176 -0.09513 RFO step: Lambda0=8.730850309D-07 Lambda=-1.12886643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01694506 RMS(Int)= 0.00039102 Iteration 2 RMS(Cart)= 0.00031558 RMS(Int)= 0.00024387 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02791 0.00005 0.00000 0.00179 0.00186 2.02977 R2 2.03025 0.00051 0.00000 0.00289 0.00279 2.03304 R3 2.61694 0.00055 0.00000 0.00784 0.00793 2.62487 R4 3.89372 -0.00122 0.00000 -0.06904 -0.06885 3.82486 R5 4.56765 -0.00070 0.00000 -0.04405 -0.04414 4.52351 R6 4.69137 -0.00017 0.00000 -0.04198 -0.04187 4.64949 R7 5.05820 0.00053 0.00000 0.00602 0.00575 5.06396 R8 4.53763 -0.00040 0.00000 -0.01303 -0.01325 4.52438 R9 5.16816 0.00147 0.00000 0.08085 0.08101 5.24918 R10 4.69197 0.00002 0.00000 -0.04323 -0.04305 4.64892 R11 2.03240 0.00010 0.00000 0.00057 0.00057 2.03297 R12 2.61867 0.00010 0.00000 0.00517 0.00523 2.62390 R13 5.08334 -0.00001 0.00000 -0.02125 -0.02139 5.06195 R14 5.22916 0.00059 0.00000 0.01743 0.01754 5.24670 R15 5.41511 0.00115 0.00000 0.03027 0.03005 5.44516 R16 5.07842 0.00027 0.00000 -0.01382 -0.01393 5.06449 R17 5.22753 0.00072 0.00000 0.01966 0.01978 5.24730 R18 2.03226 0.00013 0.00000 0.00066 0.00062 2.03288 R19 2.02933 -0.00006 0.00000 0.00046 0.00048 2.02980 R20 5.08276 0.00001 0.00000 -0.01928 -0.01945 5.06331 R21 3.90061 -0.00110 0.00000 -0.07384 -0.07370 3.82691 R22 4.70165 -0.00009 0.00000 -0.05185 -0.05171 4.64993 R23 4.56761 -0.00082 0.00000 -0.04469 -0.04479 4.52281 R24 4.71363 -0.00048 0.00000 -0.06527 -0.06520 4.64842 R25 5.22641 0.00062 0.00000 0.02101 0.02123 5.24764 R26 4.56225 -0.00067 0.00000 -0.03818 -0.03833 4.52391 R27 2.02922 -0.00001 0.00000 0.00071 0.00073 2.02995 R28 2.03108 0.00037 0.00000 0.00200 0.00193 2.03301 R29 2.61601 0.00066 0.00000 0.00883 0.00896 2.62497 R30 2.03257 0.00009 0.00000 0.00042 0.00042 2.03299 R31 2.61842 0.00010 0.00000 0.00530 0.00534 2.62376 R32 2.03132 0.00023 0.00000 0.00167 0.00159 2.03291 R33 2.02947 -0.00002 0.00000 0.00030 0.00032 2.02979 A1 2.00416 -0.00050 0.00000 -0.01607 -0.01661 1.98755 A2 2.07562 -0.00007 0.00000 -0.00048 -0.00110 2.07451 A3 2.08895 -0.00006 0.00000 -0.01090 -0.01126 2.07769 A4 2.06729 -0.00001 0.00000 -0.00402 -0.00416 2.06313 A5 2.10714 -0.00008 0.00000 -0.00370 -0.00437 2.10277 A6 2.06794 -0.00012 0.00000 -0.00460 -0.00478 2.06316 A7 2.08589 -0.00007 0.00000 -0.00771 -0.00790 2.07800 A8 2.07728 -0.00013 0.00000 -0.00157 -0.00195 2.07533 A9 1.99939 -0.00035 0.00000 -0.01164 -0.01190 1.98749 A10 2.00169 -0.00044 0.00000 -0.01404 -0.01456 1.98713 A11 2.07876 -0.00014 0.00000 -0.00320 -0.00373 2.07503 A12 2.08681 -0.00006 0.00000 -0.00930 -0.00968 2.07713 A13 2.06626 -0.00001 0.00000 -0.00336 -0.00351 2.06275 A14 2.10915 -0.00012 0.00000 -0.00529 -0.00598 2.10317 A15 2.06685 -0.00008 0.00000 -0.00365 -0.00380 2.06305 A16 2.08692 -0.00011 0.00000 -0.00864 -0.00884 2.07808 A17 2.07644 -0.00010 0.00000 -0.00090 -0.00126 2.07518 A18 1.99997 -0.00033 0.00000 -0.01192 -0.01224 1.98773 D1 -2.91317 0.00069 0.00000 0.03920 0.03908 -2.87409 D2 0.53596 0.00151 0.00000 0.08517 0.08509 0.62105 D3 -0.29262 -0.00077 0.00000 -0.02327 -0.02304 -0.31566 D4 -3.12667 0.00005 0.00000 0.02271 0.02297 -3.10370 D5 3.12187 -0.00016 0.00000 -0.01938 -0.01949 3.10237 D6 -0.55496 -0.00139 0.00000 -0.06562 -0.06549 -0.62045 D7 0.28793 0.00064 0.00000 0.02651 0.02641 0.31434 D8 2.89429 -0.00059 0.00000 -0.01973 -0.01959 2.87470 D9 -2.90434 0.00066 0.00000 0.03068 0.03052 -2.87381 D10 0.54541 0.00146 0.00000 0.07637 0.07625 0.62166 D11 -0.28758 -0.00081 0.00000 -0.02897 -0.02880 -0.31638 D12 -3.12102 -0.00001 0.00000 0.01672 0.01693 -3.10409 D13 3.12739 -0.00022 0.00000 -0.02538 -0.02556 3.10183 D14 -0.54771 -0.00141 0.00000 -0.07296 -0.07288 -0.62060 D15 0.29405 0.00056 0.00000 0.02027 0.02013 0.31418 D16 2.90213 -0.00063 0.00000 -0.02731 -0.02719 2.87494 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.048334 0.001800 NO RMS Displacement 0.017007 0.001200 NO Predicted change in Energy=-6.024819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.562170 -0.815976 0.046789 2 1 0 4.485405 0.254180 0.097629 3 1 0 3.642376 -1.306409 -0.219439 4 6 0 5.767389 -1.383790 -0.346168 5 1 0 5.770883 -2.419845 -0.635870 6 6 0 6.973174 -0.800433 0.019527 7 1 0 7.893166 -1.279223 -0.266161 8 1 0 7.037756 0.270582 0.069568 9 6 0 4.587140 -1.134237 2.045484 10 1 0 4.522605 -2.205343 1.995656 11 1 0 3.667461 -0.655872 2.333153 12 6 0 5.793292 -0.550917 2.412172 13 1 0 5.789291 0.484990 2.702433 14 6 0 6.998406 -1.117699 2.019474 15 1 0 7.917989 -0.626572 2.284882 16 1 0 7.076144 -2.187720 1.967101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074110 0.000000 3 H 1.075837 1.801852 0.000000 4 C 1.389021 2.126825 2.130195 0.000000 5 H 2.121180 3.056286 2.437970 1.075801 0.000000 6 C 2.411208 2.703202 3.377475 1.388509 2.120741 7 H 3.377583 3.754532 4.251135 2.129851 2.437578 8 H 2.703637 2.552558 3.754868 2.126879 3.056306 9 C 2.024030 2.394200 2.460101 2.678668 3.200577 10 H 2.393740 3.106951 2.547456 2.776432 2.920469 11 H 2.460406 2.548489 2.634303 3.481138 4.043647 12 C 2.679731 2.777744 3.481751 2.881456 3.575465 13 H 3.201685 2.922053 4.044217 3.575862 4.425231 14 C 3.149248 3.448291 4.038722 2.680013 3.202069 15 H 4.038125 4.164425 5.001467 3.481506 4.044340 16 H 3.448093 4.021161 4.165145 2.776753 2.921138 6 7 8 9 10 6 C 0.000000 7 H 1.075753 0.000000 8 H 1.074126 1.801759 0.000000 9 C 3.147870 4.036649 3.447213 0.000000 10 H 3.447339 4.163437 4.020697 1.074205 0.000000 11 H 4.037511 5.000159 4.164255 1.075823 1.801675 12 C 2.679389 3.480427 2.776931 1.389073 2.127265 13 H 3.201855 4.043673 2.921749 2.121001 3.056455 14 C 2.025113 2.459841 2.393952 2.411462 2.704279 15 H 2.460638 2.633324 2.547021 3.377808 3.755636 16 H 2.393369 2.545654 3.105697 2.703907 2.553760 11 12 13 14 15 11 H 0.000000 12 C 2.129887 0.000000 13 H 2.437231 1.075812 0.000000 14 C 3.377406 1.388435 2.120614 0.000000 15 H 4.250903 2.129850 2.437473 1.075770 0.000000 16 H 3.754953 2.126716 3.056155 1.074119 1.801907 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 -0.986221 1.200108 -0.257137 2 1 0 -0.831161 1.271273 -1.317611 3 1 0 -1.314687 2.118154 0.197535 4 6 0 -1.413492 -0.008212 0.278382 5 1 0 -1.804048 -0.010413 1.280785 6 6 0 -0.972176 -1.211058 -0.256740 7 1 0 -1.288612 -2.132901 0.198584 8 1 0 -0.815504 -1.281237 -1.317059 9 6 0 0.971387 1.211277 0.257004 10 1 0 0.814918 1.281413 1.317435 11 1 0 1.289757 2.132842 -0.197699 12 6 0 1.413694 0.008081 -0.277980 13 1 0 1.804783 0.010799 -1.280185 14 6 0 0.986780 -1.200136 0.256536 15 1 0 1.314496 -2.117988 -0.198908 16 1 0 0.830225 -1.272301 1.316732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935094 4.0241206 2.4691142 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 231.7013475283 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) = -231.619318426 A.U. after 13 cycles Convg = 0.7894D-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 -0.000154423 0.000013827 0.000635011 2 1 -0.000079471 0.000071215 -0.000090036 3 1 -0.000085953 -0.000004355 0.000002547 4 6 0.000054347 -0.000051564 0.000136656 5 1 -0.000008502 -0.000015617 -0.000069328 6 6 0.000235391 0.000133263 0.000147738 7 1 0.000127229 -0.000031422 -0.000049522 8 1 0.000025637 0.000039969 -0.000094966 9 6 -0.000240840 -0.000090088 -0.000505521 10 1 -0.000014366 -0.000005328 0.000120793 11 1 -0.000120588 0.000018776 -0.000030560 12 6 -0.000062789 0.000133314 -0.000179068 13 1 0.000001100 0.000012608 0.000083794 14 6 0.000144441 -0.000208540 -0.000245607 15 1 0.000116348 0.000026048 0.000011326 16 1 0.000062438 -0.000042106 0.000126742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635011 RMS 0.000157025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000372481 RMS 0.000112128 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03801 0.00785 0.00959 0.01252 0.01354 Eigenvalues --- 0.01476 0.01794 0.02039 0.02150 0.02165 Eigenvalues --- 0.02467 0.02681 0.03070 0.03369 0.03585 Eigenvalues --- 0.04070 0.06577 0.09445 0.09672 0.10249 Eigenvalues --- 0.11318 0.11404 0.11666 0.11779 0.14707 Eigenvalues --- 0.14938 0.17202 0.17694 0.27611 0.36293 Eigenvalues --- 0.36681 0.36946 0.38081 0.38121 0.38918 Eigenvalues --- 0.39066 0.39384 0.39692 0.39922 0.44921 Eigenvalues --- 0.45504 0.504991000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00843 0.00240 -0.12784 0.38575 0.15449 R6 R7 R8 R9 R10 1 0.17427 0.13002 0.14742 -0.02152 0.13216 R11 R12 R13 R14 R15 1 -0.00036 0.12462 0.14529 -0.00729 0.01426 R16 R17 R18 R19 R20 1 -0.10229 0.04006 0.00224 0.00597 -0.12826 R21 R22 R23 R24 R25 1 -0.35816 -0.13754 -0.13577 -0.19501 0.03457 R26 R27 R28 R29 R30 1 -0.12121 -0.00788 -0.00136 -0.12746 0.00010 R31 R32 R33 A1 A2 1 0.12513 -0.00132 0.00600 0.02027 0.08621 A3 A4 A5 A6 A7 1 0.05746 0.02298 -0.00632 -0.02295 -0.04030 A8 A9 A10 A11 A12 1 -0.07461 -0.02590 0.02599 0.07739 0.04870 A13 A14 A15 A16 A17 1 0.02387 0.00175 -0.02289 -0.04611 -0.07652 A18 D1 D2 D3 D4 1 -0.02540 -0.11101 -0.08670 0.19780 0.22211 D5 D6 D7 D8 D9 1 0.16025 -0.10898 0.17546 -0.09376 -0.09829 D10 D11 D12 D13 D14 1 -0.10234 0.19000 0.18595 0.20232 -0.08030 D15 D16 1 0.18900 -0.09361 RFO step: Lambda0=6.093085186D-07 Lambda=-7.58657947D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166958 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02977 0.00007 0.00000 0.00023 0.00023 2.03000 R2 2.03304 0.00013 0.00000 0.00027 0.00027 2.03331 R3 2.62487 0.00035 0.00000 0.00038 0.00038 2.62525 R4 3.82486 -0.00024 0.00000 -0.00456 -0.00456 3.82030 R5 4.52351 -0.00002 0.00000 -0.00125 -0.00124 4.52227 R6 4.64949 -0.00011 0.00000 -0.00472 -0.00472 4.64478 R7 5.06396 -0.00010 0.00000 -0.00381 -0.00381 5.06015 R8 4.52438 -0.00004 0.00000 -0.00185 -0.00185 4.52253 R9 5.24918 0.00008 0.00000 0.00117 0.00117 5.25034 R10 4.64892 -0.00009 0.00000 -0.00435 -0.00434 4.64457 R11 2.03297 0.00003 0.00000 0.00013 0.00013 2.03310 R12 2.62390 0.00032 0.00000 0.00141 0.00141 2.62531 R13 5.06195 -0.00002 0.00000 -0.00167 -0.00167 5.06028 R14 5.24670 0.00011 0.00000 0.00337 0.00337 5.25007 R15 5.44516 -0.00022 0.00000 -0.00361 -0.00361 5.44155 R16 5.06449 -0.00007 0.00000 -0.00488 -0.00488 5.05961 R17 5.24730 0.00008 0.00000 0.00141 0.00141 5.24871 R18 2.03288 0.00013 0.00000 0.00023 0.00023 2.03311 R19 2.02980 0.00000 0.00000 0.00014 0.00014 2.02994 R20 5.06331 0.00002 0.00000 -0.00414 -0.00414 5.05917 R21 3.82691 -0.00012 0.00000 -0.00755 -0.00755 3.81936 R22 4.64993 -0.00005 0.00000 -0.00535 -0.00535 4.64458 R23 4.52281 0.00006 0.00000 -0.00110 -0.00111 4.52171 R24 4.64842 0.00002 0.00000 -0.00372 -0.00372 4.64470 R25 5.24764 0.00008 0.00000 0.00008 0.00008 5.24772 R26 4.52391 0.00003 0.00000 -0.00271 -0.00271 4.52120 R27 2.02995 -0.00002 0.00000 0.00005 0.00005 2.03001 R28 2.03301 0.00017 0.00000 0.00028 0.00028 2.03330 R29 2.62497 0.00034 0.00000 0.00029 0.00029 2.62526 R30 2.03299 0.00003 0.00000 0.00011 0.00011 2.03310 R31 2.62376 0.00037 0.00000 0.00155 0.00155 2.62531 R32 2.03291 0.00014 0.00000 0.00025 0.00025 2.03316 R33 2.02979 -0.00001 0.00000 0.00016 0.00016 2.02995 A1 1.98755 -0.00005 0.00000 -0.00096 -0.00096 1.98659 A2 2.07451 0.00000 0.00000 0.00054 0.00054 2.07505 A3 2.07769 0.00000 0.00000 -0.00072 -0.00072 2.07697 A4 2.06313 -0.00005 0.00000 -0.00043 -0.00043 2.06270 A5 2.10277 0.00012 0.00000 0.00076 0.00076 2.10354 A6 2.06316 -0.00004 0.00000 -0.00060 -0.00060 2.06256 A7 2.07800 0.00004 0.00000 -0.00098 -0.00099 2.07701 A8 2.07533 -0.00003 0.00000 -0.00050 -0.00051 2.07482 A9 1.98749 -0.00001 0.00000 -0.00095 -0.00096 1.98653 A10 1.98713 0.00000 0.00000 -0.00044 -0.00044 1.98670 A11 2.07503 -0.00009 0.00000 -0.00007 -0.00007 2.07496 A12 2.07713 0.00006 0.00000 -0.00012 -0.00012 2.07702 A13 2.06275 -0.00002 0.00000 -0.00010 -0.00010 2.06265 A14 2.10317 0.00006 0.00000 0.00048 0.00048 2.10365 A15 2.06305 -0.00002 0.00000 -0.00055 -0.00055 2.06250 A16 2.07808 0.00002 0.00000 -0.00120 -0.00120 2.07688 A17 2.07518 0.00001 0.00000 -0.00036 -0.00037 2.07481 A18 1.98773 -0.00004 0.00000 -0.00102 -0.00103 1.98670 D1 -2.87409 0.00009 0.00000 0.00355 0.00355 -2.87055 D2 0.62105 0.00002 0.00000 0.00452 0.00452 0.62558 D3 -0.31566 -0.00001 0.00000 0.00113 0.00113 -0.31453 D4 -3.10370 -0.00008 0.00000 0.00211 0.00211 -3.10159 D5 3.10237 0.00004 0.00000 0.00062 0.00062 3.10299 D6 -0.62045 0.00003 0.00000 -0.00421 -0.00420 -0.62466 D7 0.31434 -0.00002 0.00000 0.00156 0.00156 0.31590 D8 2.87470 -0.00003 0.00000 -0.00326 -0.00326 2.87144 D9 -2.87381 0.00007 0.00000 0.00280 0.00280 -2.87101 D10 0.62166 -0.00002 0.00000 0.00346 0.00346 0.62512 D11 -0.31638 0.00000 0.00000 0.00152 0.00152 -0.31486 D12 -3.10409 -0.00008 0.00000 0.00218 0.00218 -3.10191 D13 3.10183 0.00007 0.00000 0.00095 0.00095 3.10278 D14 -0.62060 0.00003 0.00000 -0.00416 -0.00416 -0.62475 D15 0.31418 -0.00002 0.00000 0.00153 0.00152 0.31570 D16 2.87494 -0.00005 0.00000 -0.00358 -0.00358 2.87135 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.005247 0.001800 NO RMS Displacement 0.001669 0.001200 NO Predicted change in Energy=-3.488528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.561822 -0.816429 0.048259 2 1 0 4.482628 0.253746 0.097514 3 1 0 3.642726 -1.308437 -0.218054 4 6 0 5.767653 -1.382826 -0.345566 5 1 0 5.771519 -2.418584 -0.636574 6 6 0 6.974173 -0.800069 0.021496 7 1 0 7.893652 -1.278856 -0.266301 8 1 0 7.039453 0.271051 0.069900 9 6 0 4.586378 -1.133842 2.044650 10 1 0 4.520417 -2.204983 1.996858 11 1 0 3.667078 -0.654078 2.331764 12 6 0 5.793197 -0.551476 2.411240 13 1 0 5.789903 0.484350 2.702016 14 6 0 6.998811 -1.118306 2.017251 15 1 0 7.918024 -0.627052 2.284240 16 1 0 7.077214 -2.188493 1.967536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074230 0.000000 3 H 1.075980 1.801509 0.000000 4 C 1.389220 2.127434 2.130049 0.000000 5 H 2.121147 3.056382 2.437078 1.075870 0.000000 6 C 2.412555 2.706307 3.378516 1.389256 2.121091 7 H 3.378443 3.757168 4.251303 2.130016 2.437116 8 H 2.705871 2.557033 3.757055 2.127299 3.056289 9 C 2.021616 2.393220 2.457802 2.677786 3.200639 10 H 2.393081 3.107134 2.545578 2.778217 2.923328 11 H 2.457910 2.545808 2.632556 3.480170 4.043907 12 C 2.677716 2.778363 3.480043 2.879544 3.574316 13 H 3.200412 2.923282 4.043670 3.574158 4.424201 14 C 3.147535 3.449507 4.036837 2.677430 3.199963 15 H 4.037272 4.166475 5.000393 3.480111 4.043294 16 H 3.448678 4.024100 4.164974 2.777497 2.922186 6 7 8 9 10 6 C 0.000000 7 H 1.075874 0.000000 8 H 1.074198 1.801360 0.000000 9 C 3.147400 4.037275 3.448324 0.000000 10 H 3.449168 4.166331 4.023612 1.074233 0.000000 11 H 4.036773 5.000422 4.164710 1.075974 1.801570 12 C 2.677197 3.479974 2.776973 1.389227 2.127385 13 H 3.199597 4.042965 2.921456 2.121120 3.056363 14 C 2.021120 2.457870 2.392518 2.412639 2.706237 15 H 2.457804 2.632623 2.545933 3.378477 3.757151 16 H 2.392784 2.546377 3.106735 2.706012 2.557018 11 12 13 14 15 11 H 0.000000 12 C 2.130076 0.000000 13 H 2.437108 1.075871 0.000000 14 C 3.378590 1.389255 2.121054 0.000000 15 H 4.251297 2.129960 2.436934 1.075902 0.000000 16 H 3.757142 2.127298 3.056259 1.074206 1.801489 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 0.978588 1.205631 0.256469 2 1 0 0.824831 1.278401 1.317145 3 1 0 1.302488 2.124679 -0.199791 4 6 0 1.412809 -0.001088 -0.277585 5 1 0 1.804572 -0.001653 -1.279591 6 6 0 0.976467 -1.206924 0.256831 7 1 0 1.299757 -2.126623 -0.198297 8 1 0 0.821838 -1.278630 1.317420 9 6 0 -0.976871 1.207019 -0.256473 10 1 0 -0.822842 1.279413 -1.317139 11 1 0 -1.299580 2.126525 0.199692 12 6 0 -1.412708 0.000882 0.277597 13 1 0 -1.804255 0.000871 1.279689 14 6 0 -0.978280 -1.205620 -0.256870 15 1 0 -1.302779 -2.124771 0.198571 16 1 0 -0.824055 -1.277605 -1.317507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901330 4.0314699 2.4705496 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 231.7310802737 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) = -231.619322172 A.U. after 14 cycles Convg = 0.6423D-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 0.000035350 -0.000030459 0.000006812 2 1 0.000021524 0.000000062 0.000045684 3 1 -0.000008642 0.000013072 -0.000016744 4 6 -0.000055781 -0.000061996 0.000084754 5 1 -0.000008745 0.000006458 -0.000000348 6 6 -0.000050763 0.000065426 0.000107212 7 1 0.000076842 -0.000041679 0.000000164 8 1 -0.000002845 0.000034696 -0.000009947 9 6 0.000079977 0.000019074 -0.000021022 10 1 0.000007324 0.000002519 -0.000029281 11 1 -0.000010075 -0.000011607 0.000008188 12 6 -0.000076802 0.000066943 -0.000060566 13 1 -0.000009839 -0.000006251 0.000007499 14 6 -0.000070111 -0.000046128 -0.000114974 15 1 0.000065124 0.000015204 -0.000004198 16 1 0.000007461 -0.000025334 -0.000003232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114974 RMS 0.000044484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098038 RMS 0.000024853 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.03876 0.00494 0.00975 0.01258 0.01349 Eigenvalues --- 0.01575 0.01904 0.02040 0.02153 0.02166 Eigenvalues --- 0.02466 0.02677 0.03087 0.03359 0.03531 Eigenvalues --- 0.04039 0.06634 0.09440 0.09665 0.10245 Eigenvalues --- 0.11317 0.11400 0.11664 0.11776 0.14705 Eigenvalues --- 0.14937 0.17199 0.17704 0.27600 0.36283 Eigenvalues --- 0.36675 0.36941 0.38056 0.38121 0.38910 Eigenvalues --- 0.39066 0.39384 0.39686 0.39915 0.44918 Eigenvalues --- 0.45502 0.504531000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00794 0.00276 -0.12872 0.37283 0.14800 R6 R7 R8 R9 R10 1 0.16382 0.12167 0.13939 -0.02763 0.12410 R11 R12 R13 R14 R15 1 -0.00062 0.12619 0.13728 -0.01089 0.01113 R16 R17 R18 R19 R20 1 -0.11249 0.03686 0.00511 0.00690 -0.13634 R21 R22 R23 R24 R25 1 -0.37226 -0.15131 -0.13855 -0.20646 0.03211 R26 R27 R28 R29 R30 1 -0.12450 -0.00758 -0.00079 -0.12844 -0.00017 R31 R32 R33 A1 A2 1 0.12665 0.00105 0.00702 0.01870 0.08481 A3 A4 A5 A6 A7 1 0.05767 0.02372 -0.00908 -0.02129 -0.04126 A8 A9 A10 A11 A12 1 -0.07620 -0.02752 0.02388 0.07638 0.04916 A13 A14 A15 A16 A17 1 0.02522 -0.00200 -0.02093 -0.04635 -0.07755 A18 D1 D2 D3 D4 1 -0.02857 -0.10668 -0.08159 0.19518 0.22026 D5 D6 D7 D8 D9 1 0.15901 -0.11571 0.17517 -0.09955 -0.09305 D10 D11 D12 D13 D14 1 -0.09614 0.18895 0.18586 0.20132 -0.08749 D15 D16 1 0.18908 -0.09973 RFO step: Lambda0=4.049259697D-08 Lambda=-1.07298801D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095955 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R2 2.03331 0.00000 0.00000 0.00008 0.00008 2.03338 R3 2.62525 -0.00003 0.00000 -0.00004 -0.00004 2.62520 R4 3.82030 0.00000 0.00000 -0.00364 -0.00364 3.81666 R5 4.52227 0.00000 0.00000 -0.00344 -0.00344 4.51882 R6 4.64478 0.00000 0.00000 -0.00247 -0.00247 4.64231 R7 5.06015 -0.00001 0.00000 -0.00209 -0.00209 5.05806 R8 4.52253 0.00000 0.00000 -0.00358 -0.00358 4.51895 R9 5.25034 -0.00004 0.00000 -0.00354 -0.00354 5.24680 R10 4.64457 0.00001 0.00000 -0.00203 -0.00203 4.64254 R11 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R12 2.62531 0.00005 0.00000 0.00001 0.00001 2.62532 R13 5.06028 -0.00002 0.00000 -0.00271 -0.00271 5.05757 R14 5.25007 -0.00004 0.00000 -0.00391 -0.00391 5.24615 R15 5.44155 0.00001 0.00000 -0.00083 -0.00083 5.44072 R16 5.05961 -0.00003 0.00000 -0.00244 -0.00244 5.05717 R17 5.24871 -0.00002 0.00000 -0.00269 -0.00269 5.24602 R18 2.03311 0.00010 0.00000 0.00036 0.00036 2.03347 R19 2.02994 0.00002 0.00000 0.00010 0.00010 2.03004 R20 5.05917 -0.00002 0.00000 -0.00159 -0.00159 5.05758 R21 3.81936 -0.00005 0.00000 -0.00315 -0.00315 3.81621 R22 4.64458 -0.00003 0.00000 -0.00350 -0.00350 4.64108 R23 4.52171 0.00001 0.00000 -0.00266 -0.00266 4.51905 R24 4.64470 -0.00002 0.00000 -0.00349 -0.00349 4.64121 R25 5.24772 -0.00001 0.00000 -0.00096 -0.00096 5.24676 R26 4.52120 0.00002 0.00000 -0.00180 -0.00180 4.51940 R27 2.03001 0.00001 0.00000 -0.00001 -0.00001 2.03000 R28 2.03330 0.00001 0.00000 0.00013 0.00013 2.03342 R29 2.62526 -0.00004 0.00000 0.00002 0.00002 2.62527 R30 2.03310 0.00000 0.00000 -0.00005 -0.00005 2.03305 R31 2.62531 0.00005 0.00000 0.00003 0.00003 2.62534 R32 2.03316 0.00008 0.00000 0.00031 0.00031 2.03347 R33 2.02995 0.00002 0.00000 0.00008 0.00008 2.03004 A1 1.98659 -0.00001 0.00000 -0.00017 -0.00017 1.98642 A2 2.07505 -0.00001 0.00000 -0.00046 -0.00046 2.07459 A3 2.07697 0.00001 0.00000 0.00019 0.00019 2.07716 A4 2.06270 0.00001 0.00000 0.00027 0.00027 2.06297 A5 2.10354 -0.00003 0.00000 -0.00070 -0.00070 2.10284 A6 2.06256 0.00003 0.00000 0.00043 0.00043 2.06299 A7 2.07701 0.00001 0.00000 0.00013 0.00013 2.07714 A8 2.07482 0.00000 0.00000 -0.00021 -0.00021 2.07462 A9 1.98653 0.00000 0.00000 -0.00003 -0.00003 1.98650 A10 1.98670 -0.00002 0.00000 -0.00031 -0.00031 1.98639 A11 2.07496 0.00000 0.00000 -0.00042 -0.00042 2.07454 A12 2.07702 0.00001 0.00000 0.00021 0.00021 2.07723 A13 2.06265 0.00001 0.00000 0.00038 0.00038 2.06303 A14 2.10365 -0.00004 0.00000 -0.00095 -0.00095 2.10271 A15 2.06250 0.00003 0.00000 0.00051 0.00051 2.06301 A16 2.07688 0.00001 0.00000 0.00031 0.00031 2.07719 A17 2.07481 0.00001 0.00000 -0.00013 -0.00013 2.07468 A18 1.98670 -0.00002 0.00000 -0.00028 -0.00028 1.98642 D1 -2.87055 0.00000 0.00000 -0.00015 -0.00015 -2.87070 D2 0.62558 -0.00001 0.00000 -0.00025 -0.00025 0.62533 D3 -0.31453 -0.00001 0.00000 -0.00103 -0.00103 -0.31556 D4 -3.10159 -0.00002 0.00000 -0.00112 -0.00112 -3.10271 D5 3.10299 0.00000 0.00000 -0.00072 -0.00072 3.10227 D6 -0.62466 0.00000 0.00000 -0.00092 -0.00092 -0.62558 D7 0.31590 -0.00001 0.00000 -0.00078 -0.00078 0.31512 D8 2.87144 0.00000 0.00000 -0.00098 -0.00098 2.87046 D9 -2.87101 0.00001 0.00000 0.00050 0.00050 -2.87051 D10 0.62512 0.00000 0.00000 0.00056 0.00056 0.62568 D11 -0.31486 0.00000 0.00000 -0.00055 -0.00055 -0.31540 D12 -3.10191 -0.00002 0.00000 -0.00049 -0.00049 -3.10240 D13 3.10278 0.00001 0.00000 -0.00077 -0.00077 3.10201 D14 -0.62475 0.00000 0.00000 -0.00104 -0.00104 -0.62580 D15 0.31570 0.00000 0.00000 -0.00069 -0.00069 0.31502 D16 2.87135 -0.00001 0.00000 -0.00096 -0.00096 2.87039 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002753 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-5.162724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.562056 -0.816600 0.049180 2 1 0 4.483760 0.253647 0.098623 3 1 0 3.642557 -1.307614 -0.217739 4 6 0 5.767578 -1.383341 -0.345016 5 1 0 5.771299 -2.419015 -0.636243 6 6 0 6.973908 -0.800301 0.022236 7 1 0 7.893779 -1.279154 -0.264913 8 1 0 7.038933 0.270922 0.069862 9 6 0 4.586619 -1.133667 2.043675 10 1 0 4.521464 -2.204849 1.995775 11 1 0 3.666829 -0.654904 2.331137 12 6 0 5.793059 -0.550973 2.411025 13 1 0 5.789600 0.484629 2.702496 14 6 0 6.998423 -1.117935 2.016402 15 1 0 7.918141 -0.626936 2.282784 16 1 0 7.076642 -2.188192 1.966945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.076020 1.801456 0.000000 4 C 1.389197 2.127143 2.130176 0.000000 5 H 2.121275 3.056290 2.437601 1.075847 0.000000 6 C 2.412058 2.705084 3.378292 1.389260 2.121344 7 H 3.378311 3.756311 4.251579 2.130259 2.437641 8 H 2.705190 2.555394 3.756310 2.127218 3.056345 9 C 2.019689 2.391327 2.456726 2.676350 3.199616 10 H 2.391259 3.105610 2.545025 2.776145 2.921553 11 H 2.456604 2.544987 2.631233 3.479305 4.043046 12 C 2.676609 2.776487 3.479593 2.879106 3.574338 13 H 3.200023 2.922110 4.043477 3.574511 4.424778 14 C 3.145894 3.447121 4.035988 2.676138 3.199245 15 H 4.035872 4.164248 4.999656 3.478851 4.042424 16 H 3.447061 4.021970 4.164277 2.776076 2.921264 6 7 8 9 10 6 C 0.000000 7 H 1.076066 0.000000 8 H 1.074251 1.801547 0.000000 9 C 3.145870 4.035846 3.447123 0.000000 10 H 3.447042 4.164149 4.021970 1.074230 0.000000 11 H 4.035955 4.999627 4.164326 1.076040 1.801443 12 C 2.676356 3.479068 2.776465 1.389236 2.127133 13 H 3.199597 4.042774 2.921861 2.121342 3.056291 14 C 2.019453 2.456023 2.391565 2.412010 2.705020 15 H 2.455953 2.629970 2.544834 3.378312 3.756275 16 H 2.391378 2.544652 3.106057 2.705203 2.555395 11 12 13 14 15 11 H 0.000000 12 C 2.130267 0.000000 13 H 2.437745 1.075843 0.000000 14 C 3.378310 1.389272 2.121365 0.000000 15 H 4.251679 2.130303 2.437708 1.076067 0.000000 16 H 3.756386 2.127270 3.056384 1.074250 1.801499 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 -0.976906 1.205906 -0.256703 2 1 0 -0.822378 1.277673 -1.317351 3 1 0 -1.301029 2.125533 0.198324 4 6 0 -1.412471 -0.000253 0.277462 5 1 0 -1.804943 -0.000436 1.279167 6 6 0 -0.976320 -1.206152 -0.256976 7 1 0 -1.299707 -2.126046 0.198143 8 1 0 -0.821972 -1.277721 -1.317669 9 6 0 0.976446 1.206183 0.256677 10 1 0 0.821829 1.277879 1.317302 11 1 0 1.300137 2.126001 -0.198320 12 6 0 1.412661 0.000178 -0.277405 13 1 0 1.805373 0.000103 -1.279012 14 6 0 0.976648 -1.205827 0.256937 15 1 0 1.300237 -2.125678 -0.198127 16 1 0 0.822104 -1.277516 1.317593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917472 4.0352418 2.4724218 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 231.7854933958 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) = -231.619322172 A.U. after 13 cycles Convg = 0.2081D-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 -0.000084840 0.000095578 -0.000064952 2 1 -0.000010425 0.000001691 -0.000026798 3 1 0.000017786 0.000000336 0.000010432 4 6 -0.000001670 -0.000032820 -0.000040768 5 1 0.000004190 -0.000004996 0.000022634 6 6 0.000114951 0.000004448 -0.000011905 7 1 -0.000049627 0.000034284 -0.000026551 8 1 0.000010821 -0.000005440 -0.000011562 9 6 -0.000098249 -0.000075286 0.000091383 10 1 -0.000013633 -0.000012947 0.000024526 11 1 0.000034262 -0.000006711 0.000001963 12 6 -0.000021051 0.000026622 -0.000014632 13 1 0.000001600 0.000006888 -0.000027559 14 6 0.000145169 -0.000004467 0.000013824 15 1 -0.000052327 -0.000031981 0.000039159 16 1 0.000003042 0.000004801 0.000020807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145169 RMS 0.000045224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079217 RMS 0.000028094 Search for a saddle point. Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 Eigenvalues --- -0.03907 0.00693 0.00985 0.01259 0.01327 Eigenvalues --- 0.01482 0.01901 0.02042 0.02160 0.02165 Eigenvalues --- 0.02519 0.02679 0.03068 0.03356 0.03471 Eigenvalues --- 0.04041 0.06788 0.09443 0.09667 0.10244 Eigenvalues --- 0.11316 0.11403 0.11676 0.11790 0.14706 Eigenvalues --- 0.14936 0.17198 0.17705 0.27589 0.36281 Eigenvalues --- 0.36676 0.36955 0.38119 0.38164 0.38903 Eigenvalues --- 0.39065 0.39384 0.39686 0.39920 0.44917 Eigenvalues --- 0.45500 0.504801000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00806 -0.00279 0.12871 -0.35838 -0.13668 R6 R7 R8 R9 R10 1 -0.15180 -0.10837 -0.12464 0.04664 -0.11398 R11 R12 R13 R14 R15 1 0.00078 -0.12691 -0.12589 0.02364 -0.00138 R16 R17 R18 R19 R20 1 0.12498 -0.02742 -0.00601 -0.00724 0.14553 R21 R22 R23 R24 R25 1 0.38615 0.16515 0.14699 0.21824 -0.02708 R26 R27 R28 R29 R30 1 0.13197 0.00758 0.00079 0.12860 0.00033 R31 R32 R33 A1 A2 1 -0.12745 -0.00166 -0.00728 -0.01853 -0.08385 A3 A4 A5 A6 A7 1 -0.05830 -0.02463 0.01067 0.02005 0.04166 A8 A9 A10 A11 A12 1 0.07689 0.02773 -0.02340 -0.07596 -0.04964 A13 A14 A15 A16 A17 1 -0.02644 0.00417 0.01946 0.04610 0.07834 A18 D1 D2 D3 D4 1 0.02938 0.10700 0.08396 -0.19332 -0.21636 D5 D6 D7 D8 D9 1 -0.15827 0.11879 -0.17244 0.10462 0.09086 D10 D11 D12 D13 D14 1 0.09586 -0.18966 -0.18466 -0.20132 0.09016 D15 D16 1 -0.18720 0.10427 RFO step: Lambda0=2.227350913D-08 Lambda=-6.24671532D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051098 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00002 0.00000 -0.00003 -0.00003 2.03000 R2 2.03338 -0.00001 0.00000 -0.00006 -0.00006 2.03332 R3 2.62520 0.00008 0.00000 0.00014 0.00014 2.62534 R4 3.81666 0.00001 0.00000 0.00130 0.00130 3.81796 R5 4.51882 0.00003 0.00000 0.00168 0.00168 4.52050 R6 4.64231 0.00000 0.00000 0.00103 0.00103 4.64333 R7 5.05806 -0.00001 0.00000 0.00031 0.00031 5.05837 R8 4.51895 0.00004 0.00000 0.00164 0.00164 4.52059 R9 5.24680 0.00002 0.00000 0.00093 0.00093 5.24772 R10 4.64254 -0.00001 0.00000 0.00087 0.00087 4.64341 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62532 0.00007 0.00000 -0.00001 -0.00001 2.62531 R13 5.05757 0.00001 0.00000 0.00072 0.00072 5.05828 R14 5.24615 0.00003 0.00000 0.00141 0.00141 5.24757 R15 5.44072 -0.00006 0.00000 -0.00029 -0.00029 5.44043 R16 5.05717 0.00002 0.00000 0.00107 0.00107 5.05823 R17 5.24602 0.00004 0.00000 0.00158 0.00158 5.24760 R18 2.03347 -0.00006 0.00000 -0.00015 -0.00015 2.03332 R19 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R20 5.05758 0.00001 0.00000 0.00067 0.00067 5.05825 R21 3.81621 0.00000 0.00000 0.00178 0.00178 3.81799 R22 4.64108 0.00002 0.00000 0.00217 0.00217 4.64325 R23 4.51905 0.00000 0.00000 0.00174 0.00174 4.52079 R24 4.64121 0.00001 0.00000 0.00197 0.00197 4.64319 R25 5.24676 0.00003 0.00000 0.00084 0.00084 5.24760 R26 4.51940 0.00000 0.00000 0.00136 0.00136 4.52076 R27 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03001 R28 2.03342 -0.00003 0.00000 -0.00011 -0.00011 2.03332 R29 2.62527 0.00006 0.00000 0.00006 0.00006 2.62533 R30 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R31 2.62534 0.00007 0.00000 -0.00002 -0.00002 2.62533 R32 2.03347 -0.00006 0.00000 -0.00014 -0.00014 2.03333 R33 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03000 A1 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A2 2.07459 0.00002 0.00000 0.00015 0.00015 2.07474 A3 2.07716 -0.00001 0.00000 -0.00015 -0.00015 2.07701 A4 2.06297 0.00000 0.00000 -0.00017 -0.00017 2.06280 A5 2.10284 0.00003 0.00000 0.00037 0.00037 2.10321 A6 2.06299 -0.00002 0.00000 -0.00020 -0.00020 2.06279 A7 2.07714 -0.00002 0.00000 -0.00015 -0.00015 2.07699 A8 2.07462 0.00000 0.00000 0.00019 0.00019 2.07480 A9 1.98650 0.00000 0.00000 0.00003 0.00003 1.98653 A10 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A11 2.07454 0.00002 0.00000 0.00023 0.00023 2.07477 A12 2.07723 -0.00002 0.00000 -0.00023 -0.00023 2.07700 A13 2.06303 -0.00001 0.00000 -0.00023 -0.00023 2.06280 A14 2.10271 0.00004 0.00000 0.00050 0.00050 2.10321 A15 2.06301 -0.00002 0.00000 -0.00022 -0.00022 2.06279 A16 2.07719 -0.00002 0.00000 -0.00022 -0.00022 2.07698 A17 2.07468 -0.00001 0.00000 0.00009 0.00009 2.07478 A18 1.98642 0.00002 0.00000 0.00012 0.00012 1.98653 D1 -2.87070 -0.00001 0.00000 -0.00026 -0.00026 -2.87096 D2 0.62533 -0.00002 0.00000 -0.00022 -0.00022 0.62511 D3 -0.31556 0.00001 0.00000 -0.00007 -0.00007 -0.31562 D4 -3.10271 0.00000 0.00000 -0.00003 -0.00003 -3.10274 D5 3.10227 0.00004 0.00000 0.00035 0.00035 3.10263 D6 -0.62558 0.00002 0.00000 0.00047 0.00047 -0.62510 D7 0.31512 0.00002 0.00000 0.00039 0.00039 0.31551 D8 2.87046 0.00001 0.00000 0.00051 0.00051 2.87097 D9 -2.87051 -0.00002 0.00000 -0.00044 -0.00044 -2.87096 D10 0.62568 -0.00003 0.00000 -0.00055 -0.00055 0.62513 D11 -0.31540 0.00000 0.00000 -0.00017 -0.00017 -0.31557 D12 -3.10240 -0.00002 0.00000 -0.00027 -0.00027 -3.10267 D13 3.10201 0.00004 0.00000 0.00059 0.00059 3.10260 D14 -0.62580 0.00002 0.00000 0.00061 0.00061 -0.62518 D15 0.31502 0.00003 0.00000 0.00049 0.00049 0.31550 D16 2.87039 0.00001 0.00000 0.00051 0.00051 2.87090 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-3.012011D-07 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 = 0.0001 ! ! R4 R(1,9) 2.0197 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3913 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4566 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6766 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3913 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4567 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0001 ! ! R13 R(4,9) 2.6763 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7761 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = -0.0001 ! ! R16 R(4,14) 2.6761 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7761 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0761 -DE/DX = -0.0001 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6764 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0195 -DE/DX = 0.0 ! ! R22 R(6,15) 2.456 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3914 -DE/DX = 0.0 ! ! R24 R(7,14) 2.456 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7765 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3916 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R30 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0001 ! ! R32 R(14,15) 1.0761 -DE/DX = -0.0001 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8134 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8654 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0125 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1994 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4837 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.2007 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0114 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8667 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8182 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8118 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8624 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0163 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.2028 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4761 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.2019 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0145 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8707 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8133 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4791 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8287 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0801 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7723 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 177.7471 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -35.8429 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 18.0552 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 164.4651 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.4683 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 35.8486 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -18.0713 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7543 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7323 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -35.8555 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0491 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.4613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.562056 -0.816600 0.049180 2 1 0 4.483760 0.253647 0.098623 3 1 0 3.642557 -1.307614 -0.217739 4 6 0 5.767578 -1.383341 -0.345016 5 1 0 5.771299 -2.419015 -0.636243 6 6 0 6.973908 -0.800301 0.022236 7 1 0 7.893779 -1.279154 -0.264913 8 1 0 7.038933 0.270922 0.069862 9 6 0 4.586619 -1.133667 2.043675 10 1 0 4.521464 -2.204849 1.995775 11 1 0 3.666829 -0.654904 2.331137 12 6 0 5.793059 -0.550973 2.411025 13 1 0 5.789600 0.484629 2.702496 14 6 0 6.998423 -1.117935 2.016402 15 1 0 7.918141 -0.626936 2.282784 16 1 0 7.076642 -2.188192 1.966945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.076020 1.801456 0.000000 4 C 1.389197 2.127143 2.130176 0.000000 5 H 2.121275 3.056290 2.437601 1.075847 0.000000 6 C 2.412058 2.705084 3.378292 1.389260 2.121344 7 H 3.378311 3.756311 4.251579 2.130259 2.437641 8 H 2.705190 2.555394 3.756310 2.127218 3.056345 9 C 2.019689 2.391327 2.456726 2.676350 3.199616 10 H 2.391259 3.105610 2.545025 2.776145 2.921553 11 H 2.456604 2.544987 2.631233 3.479305 4.043046 12 C 2.676609 2.776487 3.479593 2.879106 3.574338 13 H 3.200023 2.922110 4.043477 3.574511 4.424778 14 C 3.145894 3.447121 4.035988 2.676138 3.199245 15 H 4.035872 4.164248 4.999656 3.478851 4.042424 16 H 3.447061 4.021970 4.164277 2.776076 2.921264 6 7 8 9 10 6 C 0.000000 7 H 1.076066 0.000000 8 H 1.074251 1.801547 0.000000 9 C 3.145870 4.035846 3.447123 0.000000 10 H 3.447042 4.164149 4.021970 1.074230 0.000000 11 H 4.035955 4.999627 4.164326 1.076040 1.801443 12 C 2.676356 3.479068 2.776465 1.389236 2.127133 13 H 3.199597 4.042774 2.921861 2.121342 3.056291 14 C 2.019453 2.456023 2.391565 2.412010 2.705020 15 H 2.455953 2.629970 2.544834 3.378312 3.756275 16 H 2.391378 2.544652 3.106057 2.705203 2.555395 11 12 13 14 15 11 H 0.000000 12 C 2.130267 0.000000 13 H 2.437745 1.075843 0.000000 14 C 3.378310 1.389272 2.121365 0.000000 15 H 4.251679 2.130303 2.437708 1.076067 0.000000 16 H 3.756386 2.127270 3.056384 1.074250 1.801499 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 -0.976906 1.205906 -0.256703 2 1 0 -0.822378 1.277673 -1.317351 3 1 0 -1.301029 2.125533 0.198324 4 6 0 -1.412471 -0.000253 0.277462 5 1 0 -1.804943 -0.000436 1.279167 6 6 0 -0.976320 -1.206152 -0.256976 7 1 0 -1.299707 -2.126046 0.198143 8 1 0 -0.821972 -1.277721 -1.317669 9 6 0 0.976446 1.206183 0.256677 10 1 0 0.821829 1.277879 1.317302 11 1 0 1.300137 2.126001 -0.198320 12 6 0 1.412661 0.000178 -0.277405 13 1 0 1.805373 0.000103 -1.279012 14 6 0 0.976648 -1.205827 0.256937 15 1 0 1.300237 -2.125678 -0.198127 16 1 0 0.822104 -1.277516 1.317593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917472 4.0352418 2.4724218 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10064 -1.03225 -0.95530 -0.87196 Alpha occ. eigenvalues -- -0.76466 -0.74765 -0.65475 -0.63079 -0.60685 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50800 -0.50761 -0.50292 Alpha occ. eigenvalues -- -0.47899 -0.33726 -0.28098 Alpha virt. eigenvalues -- 0.14403 0.20703 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33093 0.34126 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38453 0.38830 0.41866 0.53029 0.53985 Alpha virt. eigenvalues -- 0.57309 0.57349 0.88012 0.88854 0.89372 Alpha virt. eigenvalues -- 0.93597 0.97950 0.98261 1.06953 1.07133 Alpha virt. eigenvalues -- 1.07498 1.09161 1.12131 1.14705 1.20030 Alpha virt. eigenvalues -- 1.26123 1.28949 1.29573 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34289 1.38374 1.40628 1.41963 1.43377 Alpha virt. eigenvalues -- 1.45977 1.48864 1.61266 1.62725 1.67704 Alpha virt. eigenvalues -- 1.77744 1.95901 2.00049 2.28254 2.30862 Alpha virt. eigenvalues -- 2.75491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373591 0.397108 0.387649 0.438451 -0.042366 -0.112963 2 H 0.397108 0.474408 -0.024074 -0.049746 0.002275 0.000558 3 H 0.387649 -0.024074 0.471756 -0.044468 -0.002378 0.003388 4 C 0.438451 -0.049746 -0.044468 5.303988 0.407697 0.438353 5 H -0.042366 0.002275 -0.002378 0.407697 0.468680 -0.042359 6 C -0.112963 0.000558 0.003388 0.438353 -0.042359 5.373680 7 H 0.003388 -0.000042 -0.000062 -0.044464 -0.002377 0.387629 8 H 0.000557 0.001856 -0.000042 -0.049733 0.002273 0.397104 9 C 0.093206 -0.021072 -0.010564 -0.055897 0.000215 -0.018473 10 H -0.021082 0.000963 -0.000566 -0.006418 0.000398 0.000462 11 H -0.010569 -0.000566 -0.000293 0.001087 -0.000016 0.000188 12 C -0.055867 -0.006408 0.001086 -0.052643 0.000009 -0.055908 13 H 0.000215 0.000397 -0.000016 0.000009 0.000004 0.000217 14 C -0.018470 0.000462 0.000187 -0.055928 0.000217 0.093323 15 H 0.000187 -0.000011 0.000000 0.001089 -0.000016 -0.010599 16 H 0.000461 -0.000005 -0.000011 -0.006416 0.000398 -0.021079 7 8 9 10 11 12 1 C 0.003388 0.000557 0.093206 -0.021082 -0.010569 -0.055867 2 H -0.000042 0.001856 -0.021072 0.000963 -0.000566 -0.006408 3 H -0.000062 -0.000042 -0.010564 -0.000566 -0.000293 0.001086 4 C -0.044464 -0.049733 -0.055897 -0.006418 0.001087 -0.052643 5 H -0.002377 0.002273 0.000215 0.000398 -0.000016 0.000009 6 C 0.387629 0.397104 -0.018473 0.000462 0.000188 -0.055908 7 H 0.471765 -0.024064 0.000188 -0.000011 0.000000 0.001088 8 H -0.024064 0.474373 0.000462 -0.000005 -0.000011 -0.006405 9 C 0.000188 0.000462 5.373574 0.397108 0.387640 0.438471 10 H -0.000011 -0.000005 0.397108 0.474431 -0.024077 -0.049750 11 H 0.000000 -0.000011 0.387640 -0.024077 0.471762 -0.044455 12 C 0.001088 -0.006405 0.438471 -0.049750 -0.044455 5.303936 13 H -0.000016 0.000397 -0.042358 0.002274 -0.002378 0.407700 14 C -0.010597 -0.021060 -0.112985 0.000559 0.003388 0.438370 15 H -0.000295 -0.000566 0.003389 -0.000042 -0.000062 -0.044454 16 H -0.000565 0.000963 0.000559 0.001857 -0.000042 -0.049724 13 14 15 16 1 C 0.000215 -0.018470 0.000187 0.000461 2 H 0.000397 0.000462 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000009 -0.055928 0.001089 -0.006416 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093323 -0.010599 -0.021079 7 H -0.000016 -0.010597 -0.000295 -0.000565 8 H 0.000397 -0.021060 -0.000566 0.000963 9 C -0.042358 -0.112985 0.003389 0.000559 10 H 0.002274 0.000559 -0.000042 0.001857 11 H -0.002378 0.003388 -0.000062 -0.000042 12 C 0.407700 0.438370 -0.044454 -0.049724 13 H 0.468677 -0.042358 -0.002377 0.002273 14 C -0.042358 5.373642 0.387624 0.397103 15 H -0.002377 0.387624 0.471770 -0.024070 16 H 0.002273 0.397103 -0.024070 0.474398 Mulliken atomic charges: 1 1 C -0.433497 2 H 0.223897 3 H 0.218409 4 C -0.224960 5 H 0.207346 6 C -0.433521 7 H 0.218436 8 H 0.223901 9 C -0.433462 10 H 0.223897 11 H 0.218403 12 C -0.225046 13 H 0.207339 14 C -0.433478 15 H 0.218434 16 H 0.223901 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008809 2 H 0.000000 3 H 0.000000 4 C -0.017614 5 H 0.000000 6 C 0.008815 7 H 0.000000 8 H 0.000000 9 C 0.008838 10 H 0.000000 11 H 0.000000 12 C -0.017706 13 H 0.000000 14 C 0.008857 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.7511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0007 Z= 0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6427 ZZ= -36.8792 XY= -0.0015 XZ= -2.0300 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3231 ZZ= 2.0866 XY= -0.0015 XZ= -2.0300 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0016 ZZZ= 0.0000 XYY= -0.0016 XXY= 0.0035 XXZ= -0.0018 XZZ= -0.0012 YZZ= -0.0014 YYZ= -0.0002 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4835 YYYY= -308.1573 ZZZZ= -86.4891 XXXY= -0.0108 XXXZ= -13.2616 YYYX= -0.0035 YYYZ= -0.0030 ZZZX= -2.6623 ZZZY= -0.0006 XXYY= -111.4693 XXZZ= -73.4428 YYZZ= -68.8214 XXYZ= -0.0004 YYXZ= -4.0293 ZZXY= -0.0001 N-N= 2.317854933958D+02 E-N=-1.001912534262D+03 KE= 2.312279385526D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,4.5620564209,-0.8165997588,0.04917997|H,4.4837598146,0.2536472077,0.0 986233024|H,3.6425569402,-1.3076139399,-0.2177391831|C,5.7675782795,-1 .3833411914,-0.3450164135|H,5.7712985144,-2.4190152251,-0.6362426232|C ,6.9739084011,-0.8003005193,0.0222363567|H,7.8937792429,-1.2791544873, -0.264912982|H,7.0389333301,0.2709221525,0.0698615463|C,4.5866190765,- 1.1336669467,2.0436746444|H,4.5214635593,-2.2048490799,1.9957753668|H, 3.6668289784,-0.6549039542,2.3311368248|C,5.7930589524,-0.5509730793,2 .4110247949|H,5.7896003425,0.4846285231,2.7024964517|C,6.9984231495,-1 .1179354304,2.0164017512|H,7.9181411627,-0.6269359308,2.2827835782|H,7 .0766417649,-2.1881923599,1.9669450344||Version=IA32W-G03RevE.01|State =1-A|HF=-231.6193222|RMSD=2.081e-009|RMSF=4.522e-005|Thermal=0.|Dipole =0.0002648,-0.0000489,-0.0002766|PG=C01 [X(C6H10)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 19:56:06 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=4,11=1,18=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=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: transchairBernyandfreq.chk Charge = 0 Multiplicity = 1 C,0,4.5620564209,-0.8165997588,0.04917997 H,0,4.4837598146,0.2536472077,0.0986233024 H,0,3.6425569402,-1.3076139399,-0.2177391831 C,0,5.7675782795,-1.3833411914,-0.3450164135 H,0,5.7712985144,-2.4190152251,-0.6362426232 C,0,6.9739084011,-0.8003005193,0.0222363567 H,0,7.8937792429,-1.2791544873,-0.264912982 H,0,7.0389333301,0.2709221525,0.0698615463 C,0,4.5866190765,-1.1336669467,2.0436746444 H,0,4.5214635593,-2.2048490799,1.9957753668 H,0,3.6668289784,-0.6549039542,2.3311368248 C,0,5.7930589524,-0.5509730793,2.4110247949 H,0,5.7896003425,0.4846285231,2.7024964517 C,0,6.9984231495,-1.1179354304,2.0164017512 H,0,7.9181411627,-0.6269359308,2.2827835782 H,0,7.0766417649,-2.1881923599,1.9669450344 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) 2.0197 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3913 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4566 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6766 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3913 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7765 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4567 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6763 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7761 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8791 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6761 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7761 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0761 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.6764 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0195 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.456 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3914 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.456 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.7765 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3916 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0761 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8134 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8654 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0125 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1994 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4837 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.2007 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.0114 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.8667 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8182 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8118 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8624 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0163 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.2028 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.4761 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.2019 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0145 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8707 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8133 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4791 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8287 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0801 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7723 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 177.7471 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -35.8429 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 18.0552 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 164.4651 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -164.4683 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 35.8486 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) -18.0713 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -177.7543 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 177.7323 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -35.8555 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 18.0491 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 164.4613 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 4.562056 -0.816600 0.049180 2 1 0 4.483760 0.253647 0.098623 3 1 0 3.642557 -1.307614 -0.217739 4 6 0 5.767578 -1.383341 -0.345016 5 1 0 5.771299 -2.419015 -0.636243 6 6 0 6.973908 -0.800301 0.022236 7 1 0 7.893779 -1.279154 -0.264913 8 1 0 7.038933 0.270922 0.069862 9 6 0 4.586619 -1.133667 2.043675 10 1 0 4.521464 -2.204849 1.995775 11 1 0 3.666829 -0.654904 2.331137 12 6 0 5.793059 -0.550973 2.411025 13 1 0 5.789600 0.484629 2.702496 14 6 0 6.998423 -1.117935 2.016402 15 1 0 7.918141 -0.626936 2.282784 16 1 0 7.076642 -2.188192 1.966945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.076020 1.801456 0.000000 4 C 1.389197 2.127143 2.130176 0.000000 5 H 2.121275 3.056290 2.437601 1.075847 0.000000 6 C 2.412058 2.705084 3.378292 1.389260 2.121344 7 H 3.378311 3.756311 4.251579 2.130259 2.437641 8 H 2.705190 2.555394 3.756310 2.127218 3.056345 9 C 2.019689 2.391327 2.456726 2.676350 3.199616 10 H 2.391259 3.105610 2.545025 2.776145 2.921553 11 H 2.456604 2.544987 2.631233 3.479305 4.043046 12 C 2.676609 2.776487 3.479593 2.879106 3.574338 13 H 3.200023 2.922110 4.043477 3.574511 4.424778 14 C 3.145894 3.447121 4.035988 2.676138 3.199245 15 H 4.035872 4.164248 4.999656 3.478851 4.042424 16 H 3.447061 4.021970 4.164277 2.776076 2.921264 6 7 8 9 10 6 C 0.000000 7 H 1.076066 0.000000 8 H 1.074251 1.801547 0.000000 9 C 3.145870 4.035846 3.447123 0.000000 10 H 3.447042 4.164149 4.021970 1.074230 0.000000 11 H 4.035955 4.999627 4.164326 1.076040 1.801443 12 C 2.676356 3.479068 2.776465 1.389236 2.127133 13 H 3.199597 4.042774 2.921861 2.121342 3.056291 14 C 2.019453 2.456023 2.391565 2.412010 2.705020 15 H 2.455953 2.629970 2.544834 3.378312 3.756275 16 H 2.391378 2.544652 3.106057 2.705203 2.555395 11 12 13 14 15 11 H 0.000000 12 C 2.130267 0.000000 13 H 2.437745 1.075843 0.000000 14 C 3.378310 1.389272 2.121365 0.000000 15 H 4.251679 2.130303 2.437708 1.076067 0.000000 16 H 3.756386 2.127270 3.056384 1.074250 1.801499 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 -0.976906 1.205906 -0.256703 2 1 0 -0.822378 1.277673 -1.317351 3 1 0 -1.301029 2.125533 0.198324 4 6 0 -1.412471 -0.000253 0.277462 5 1 0 -1.804943 -0.000436 1.279167 6 6 0 -0.976320 -1.206152 -0.256976 7 1 0 -1.299707 -2.126046 0.198143 8 1 0 -0.821972 -1.277721 -1.317669 9 6 0 0.976446 1.206183 0.256677 10 1 0 0.821829 1.277879 1.317302 11 1 0 1.300137 2.126001 -0.198320 12 6 0 1.412661 0.000178 -0.277405 13 1 0 1.805373 0.000103 -1.279012 14 6 0 0.976648 -1.205827 0.256937 15 1 0 1.300237 -2.125678 -0.198127 16 1 0 0.822104 -1.277516 1.317593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917472 4.0352418 2.4724218 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 231.7854933958 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: transchairBernyandfreq.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) = -231.619322172 A.U. after 1 cycles Convg = 0.5359D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.61 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10064 -1.03225 -0.95530 -0.87196 Alpha occ. eigenvalues -- -0.76466 -0.74765 -0.65475 -0.63079 -0.60685 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50800 -0.50761 -0.50292 Alpha occ. eigenvalues -- -0.47899 -0.33726 -0.28098 Alpha virt. eigenvalues -- 0.14403 0.20703 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33093 0.34126 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38453 0.38830 0.41866 0.53029 0.53985 Alpha virt. eigenvalues -- 0.57309 0.57349 0.88012 0.88854 0.89372 Alpha virt. eigenvalues -- 0.93597 0.97950 0.98261 1.06953 1.07133 Alpha virt. eigenvalues -- 1.07498 1.09161 1.12131 1.14705 1.20030 Alpha virt. eigenvalues -- 1.26123 1.28949 1.29573 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34289 1.38374 1.40628 1.41963 1.43377 Alpha virt. eigenvalues -- 1.45977 1.48864 1.61266 1.62725 1.67704 Alpha virt. eigenvalues -- 1.77744 1.95901 2.00049 2.28254 2.30862 Alpha virt. eigenvalues -- 2.75491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373591 0.397108 0.387649 0.438451 -0.042366 -0.112963 2 H 0.397108 0.474408 -0.024074 -0.049746 0.002275 0.000558 3 H 0.387649 -0.024074 0.471756 -0.044468 -0.002378 0.003388 4 C 0.438451 -0.049746 -0.044468 5.303988 0.407697 0.438353 5 H -0.042366 0.002275 -0.002378 0.407697 0.468680 -0.042359 6 C -0.112963 0.000558 0.003388 0.438353 -0.042359 5.373680 7 H 0.003388 -0.000042 -0.000062 -0.044464 -0.002377 0.387629 8 H 0.000557 0.001856 -0.000042 -0.049733 0.002273 0.397104 9 C 0.093206 -0.021072 -0.010564 -0.055897 0.000215 -0.018473 10 H -0.021082 0.000963 -0.000566 -0.006418 0.000398 0.000462 11 H -0.010569 -0.000566 -0.000293 0.001087 -0.000016 0.000188 12 C -0.055867 -0.006408 0.001086 -0.052643 0.000009 -0.055908 13 H 0.000215 0.000397 -0.000016 0.000009 0.000004 0.000217 14 C -0.018470 0.000462 0.000187 -0.055928 0.000217 0.093323 15 H 0.000187 -0.000011 0.000000 0.001089 -0.000016 -0.010599 16 H 0.000461 -0.000005 -0.000011 -0.006416 0.000398 -0.021079 7 8 9 10 11 12 1 C 0.003388 0.000557 0.093206 -0.021082 -0.010569 -0.055867 2 H -0.000042 0.001856 -0.021072 0.000963 -0.000566 -0.006408 3 H -0.000062 -0.000042 -0.010564 -0.000566 -0.000293 0.001086 4 C -0.044464 -0.049733 -0.055897 -0.006418 0.001087 -0.052643 5 H -0.002377 0.002273 0.000215 0.000398 -0.000016 0.000009 6 C 0.387629 0.397104 -0.018473 0.000462 0.000188 -0.055908 7 H 0.471765 -0.024064 0.000188 -0.000011 0.000000 0.001088 8 H -0.024064 0.474373 0.000462 -0.000005 -0.000011 -0.006405 9 C 0.000188 0.000462 5.373574 0.397108 0.387640 0.438471 10 H -0.000011 -0.000005 0.397108 0.474431 -0.024077 -0.049750 11 H 0.000000 -0.000011 0.387640 -0.024077 0.471762 -0.044455 12 C 0.001088 -0.006405 0.438471 -0.049750 -0.044455 5.303936 13 H -0.000016 0.000397 -0.042358 0.002274 -0.002378 0.407700 14 C -0.010597 -0.021060 -0.112985 0.000559 0.003388 0.438370 15 H -0.000295 -0.000566 0.003389 -0.000042 -0.000062 -0.044454 16 H -0.000565 0.000963 0.000559 0.001857 -0.000042 -0.049724 13 14 15 16 1 C 0.000215 -0.018470 0.000187 0.000461 2 H 0.000397 0.000462 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000009 -0.055928 0.001089 -0.006416 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093323 -0.010599 -0.021079 7 H -0.000016 -0.010597 -0.000295 -0.000565 8 H 0.000397 -0.021060 -0.000566 0.000963 9 C -0.042358 -0.112985 0.003389 0.000559 10 H 0.002274 0.000559 -0.000042 0.001857 11 H -0.002378 0.003388 -0.000062 -0.000042 12 C 0.407700 0.438370 -0.044454 -0.049724 13 H 0.468677 -0.042358 -0.002377 0.002273 14 C -0.042358 5.373642 0.387624 0.397103 15 H -0.002377 0.387624 0.471770 -0.024070 16 H 0.002273 0.397103 -0.024070 0.474398 Mulliken atomic charges: 1 1 C -0.433497 2 H 0.223897 3 H 0.218409 4 C -0.224960 5 H 0.207346 6 C -0.433521 7 H 0.218436 8 H 0.223901 9 C -0.433462 10 H 0.223897 11 H 0.218403 12 C -0.225046 13 H 0.207339 14 C -0.433478 15 H 0.218434 16 H 0.223901 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008809 2 H 0.000000 3 H 0.000000 4 C -0.017614 5 H 0.000000 6 C 0.008815 7 H 0.000000 8 H 0.000000 9 C 0.008838 10 H 0.000000 11 H 0.000000 12 C -0.017706 13 H 0.000000 14 C 0.008857 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084120 2 H -0.009716 3 H 0.018056 4 C -0.212499 5 H 0.027497 6 C 0.084137 7 H 0.018049 8 H -0.009714 9 C 0.084277 10 H -0.009742 11 H 0.018038 12 C -0.212635 13 H 0.027509 14 C 0.084332 15 H 0.018030 16 H -0.009737 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092460 2 H 0.000000 3 H 0.000000 4 C -0.185002 5 H 0.000000 6 C 0.092471 7 H 0.000000 8 H 0.000000 9 C 0.092573 10 H 0.000000 11 H 0.000000 12 C -0.185125 13 H 0.000000 14 C 0.092624 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0007 Z= 0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6427 ZZ= -36.8792 XY= -0.0015 XZ= -2.0300 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3231 ZZ= 2.0866 XY= -0.0015 XZ= -2.0300 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0016 ZZZ= 0.0000 XYY= -0.0016 XXY= 0.0035 XXZ= -0.0018 XZZ= -0.0012 YZZ= -0.0014 YYZ= -0.0002 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4835 YYYY= -308.1573 ZZZZ= -86.4891 XXXY= -0.0108 XXXZ= -13.2616 YYYX= -0.0035 YYYZ= -0.0030 ZZZX= -2.6623 ZZZY= -0.0006 XXYY= -111.4693 XXZZ= -73.4428 YYZZ= -68.8214 XXYZ= -0.0004 YYXZ= -4.0293 ZZXY= -0.0001 N-N= 2.317854933958D+02 E-N=-1.001912534305D+03 KE= 2.312279385689D+02 Exact polarizability: 64.166 -0.001 70.919 -5.821 -0.001 49.748 Approx polarizability: 63.888 -0.001 69.161 -7.413 -0.001 45.865 Full mass-weighted force constant matrix: Low frequencies --- -817.9221 -7.5794 -6.1500 -4.5297 -0.0009 -0.0004 Low frequencies --- -0.0003 209.4643 396.5096 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0580682 2.5555584 0.4525837 Diagonal vibrational hyperpolarizability: -0.0156264 -0.0472750 0.0032500 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 -- -817.9221 209.4643 396.5096 Red. masses -- 9.8804 2.2189 6.7663 Frc consts -- 3.8945 0.0574 0.6268 IR Inten -- 5.8976 1.5747 0.0000 Raman Activ -- 0.0001 0.0000 16.7853 Depolar (P) -- 0.2685 0.6393 0.3862 Depolar (U) -- 0.4234 0.7800 0.5573 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 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 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 -0.15 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 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.24 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.4096 422.0865 497.1931 Red. masses -- 4.3760 1.9983 1.8038 Frc consts -- 0.4535 0.2098 0.2627 IR Inten -- 0.0000 6.3545 0.0000 Raman Activ -- 17.1884 0.0000 3.8838 Depolar (P) -- 0.7500 0.3241 0.5415 Depolar (U) -- 0.8571 0.4895 0.7026 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 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 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 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.3832 575.0254 876.5165 Red. masses -- 1.5774 2.6395 1.6036 Frc consts -- 0.2595 0.5142 0.7259 IR Inten -- 1.2930 0.0000 172.1172 Raman Activ -- 0.0000 36.2853 0.0160 Depolar (P) -- 0.7268 0.7496 0.7187 Depolar (U) -- 0.8418 0.8569 0.8363 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 0.35 0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.31 0.00 0.17 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.35 -0.03 0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.37 -0.03 0.12 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 0.35 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.37 0.03 0.12 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 10 11 12 A A A Frequencies -- 876.9289 905.8596 909.9902 Red. masses -- 1.3917 1.1818 1.1451 Frc consts -- 0.6306 0.5713 0.5587 IR Inten -- 0.2829 30.1670 0.0019 Raman Activ -- 9.7287 0.0001 0.7400 Depolar (P) -- 0.7215 0.5243 0.7500 Depolar (U) -- 0.8382 0.6879 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 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.43 0.00 -0.17 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 -0.32 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 8 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 11 1 0.29 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 12 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.26 16 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.4153 1087.2835 1097.1992 Red. masses -- 1.2973 1.9469 1.2726 Frc consts -- 0.7943 1.3561 0.9027 IR Inten -- 3.4528 0.0001 38.2289 Raman Activ -- 0.0000 36.6029 0.0001 Depolar (P) -- 0.7009 0.1285 0.1194 Depolar (U) -- 0.8242 0.2277 0.2133 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 -0.03 -0.09 -0.01 -0.25 0.08 -0.05 3 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 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 -0.01 -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 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.7202 1135.4615 1137.8080 Red. masses -- 1.0522 1.7036 1.0262 Frc consts -- 0.7607 1.2941 0.7828 IR Inten -- 0.0000 4.2327 2.7883 Raman Activ -- 3.5711 0.0000 0.0001 Depolar (P) -- 0.7500 0.6799 0.7492 Depolar (U) -- 0.8571 0.8094 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 3 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 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 -0.26 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.05 8 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 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 0.05 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 -0.26 -0.16 0.10 -0.31 -0.27 0.10 0.24 0.12 -0.05 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.2622 1222.2741 1247.8724 Red. masses -- 1.2569 1.1711 1.2330 Frc consts -- 1.0055 1.0308 1.1312 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9980 12.7649 7.7025 Depolar (P) -- 0.6661 0.0871 0.7500 Depolar (U) -- 0.7996 0.1603 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 0.40 -0.20 0.00 -0.03 0.02 0.01 0.34 -0.06 0.09 8 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 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 0.03 -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 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.6669 1367.8599 1391.6692 Red. masses -- 1.3418 1.4585 1.8706 Frc consts -- 1.2704 1.6079 2.1346 IR Inten -- 6.2487 2.9169 0.0000 Raman Activ -- 0.0001 0.0001 23.9336 Depolar (P) -- 0.7248 0.3786 0.2113 Depolar (U) -- 0.8405 0.5493 0.3489 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 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 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 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8556 1414.6039 1575.2377 Red. masses -- 1.3652 1.9612 1.4010 Frc consts -- 1.6034 2.3122 2.0482 IR Inten -- 0.0001 1.1709 4.8958 Raman Activ -- 26.0653 0.0023 0.0000 Depolar (P) -- 0.7500 0.7458 0.4314 Depolar (U) -- 0.8571 0.8544 0.6027 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 -0.19 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 -0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.19 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 0.01 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 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0026 1677.7872 1679.5456 Red. masses -- 1.2442 1.4324 1.2233 Frc consts -- 1.8908 2.3757 2.0331 IR Inten -- 0.0000 0.2000 11.5545 Raman Activ -- 18.2848 0.0006 0.0005 Depolar (P) -- 0.7500 0.7499 0.7466 Depolar (U) -- 0.8571 0.8571 0.8549 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 0.28 -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 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 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 0.32 -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 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7746 1732.0717 3298.8306 Red. masses -- 1.2186 2.5173 1.0603 Frc consts -- 2.0283 4.4496 6.7983 IR Inten -- 0.0003 0.0000 17.7713 Raman Activ -- 18.7750 3.2877 2.9882 Depolar (P) -- 0.7470 0.7500 0.7498 Depolar (U) -- 0.8552 0.8571 0.8570 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 0.02 0.00 2 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.03 -0.01 0.17 3 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.08 -0.23 -0.12 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 6 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 -0.01 -0.04 -0.01 7 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.13 0.39 -0.20 8 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.06 0.01 0.33 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.02 0.00 10 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.03 0.01 0.17 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.08 0.23 -0.12 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 -0.10 0.00 0.25 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.04 -0.01 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.13 -0.39 -0.20 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.06 -0.01 0.33 34 35 36 A A A Frequencies -- 3299.3694 3303.7321 3305.7414 Red. masses -- 1.0590 1.0632 1.0571 Frc consts -- 6.7921 6.8371 6.8064 IR Inten -- 1.1527 0.1365 42.1968 Raman Activ -- 46.0248 150.9672 0.4305 Depolar (P) -- 0.7500 0.2628 0.3191 Depolar (U) -- 0.8571 0.4162 0.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 2 1 -0.06 -0.02 0.37 0.04 0.01 -0.21 -0.06 -0.02 0.35 3 1 0.13 -0.39 -0.20 -0.10 0.28 0.14 0.11 -0.33 -0.17 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 -0.03 0.00 0.06 0.14 0.00 -0.35 -0.01 0.00 0.02 6 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.01 7 1 -0.08 -0.23 0.12 -0.11 -0.31 0.16 -0.10 -0.29 0.15 8 1 0.04 -0.01 -0.25 0.05 -0.01 -0.25 0.05 -0.01 -0.32 9 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 10 1 -0.06 0.02 0.37 -0.04 0.01 0.21 0.06 -0.02 -0.34 11 1 0.13 0.39 -0.21 0.10 0.28 -0.14 -0.11 -0.33 0.17 12 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.03 0.00 0.07 -0.14 0.00 0.35 0.01 0.00 -0.02 14 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.01 15 1 -0.08 0.23 0.12 0.11 -0.31 -0.16 0.10 -0.29 -0.15 16 1 0.04 0.01 -0.25 -0.05 -0.01 0.25 -0.05 -0.01 0.32 37 38 39 A A A Frequencies -- 3316.9133 3319.4523 3372.1646 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0515 7.0364 7.4677 IR Inten -- 26.5130 0.0029 6.1443 Raman Activ -- 0.0273 318.3254 0.0423 Depolar (P) -- 0.1346 0.1431 0.6811 Depolar (U) -- 0.2373 0.2504 0.8103 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 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.35 3 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.28 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 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.37 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 0.28 -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 0.57 0.21 0.00 -0.53 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 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.37 40 41 42 A A A Frequencies -- 3377.8215 3378.1804 3382.7209 Red. masses -- 1.1145 1.1135 1.1121 Frc consts -- 7.4923 7.4872 7.4979 IR Inten -- 0.0030 0.0229 43.3923 Raman Activ -- 124.2740 92.7676 0.0512 Depolar (P) -- 0.6457 0.7500 0.7445 Depolar (U) -- 0.7847 0.8571 0.8535 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 -0.36 0.05 0.03 -0.36 -0.06 -0.03 0.37 3 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 -0.09 0.28 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 0.01 -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 0.09 0.27 -0.13 -0.10 -0.29 0.14 -0.09 -0.26 0.13 8 1 0.06 -0.03 -0.34 -0.06 0.03 0.39 -0.06 0.03 0.36 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 0.37 11 1 -0.10 -0.29 0.14 0.09 0.27 -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 -0.09 0.28 0.14 -0.09 0.28 0.13 -0.09 0.26 0.13 16 1 -0.06 -0.03 0.35 -0.06 -0.03 0.38 -0.06 -0.03 0.35 ------------------- - 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 -- 393.04020 447.24488 729.94876 X 0.99990 -0.00010 -0.01385 Y 0.00010 1.00000 0.00000 Z 0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22037 0.19366 0.11866 Rotational constants (GHZ): 4.59175 4.03524 2.47242 1 imaginary frequencies ignored. Zero-point vibrational energy 400735.0 (Joules/Mol) 95.77797 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.37 570.49 603.44 607.29 715.35 (Kelvin) 760.22 827.33 1261.11 1261.70 1303.33 1309.27 1466.71 1564.36 1578.62 1593.76 1633.67 1637.05 1676.55 1758.58 1795.41 1823.89 1968.04 2002.30 2031.34 2035.30 2266.41 2310.68 2413.96 2416.49 2418.26 2492.06 4746.28 4747.05 4753.33 4756.22 4772.29 4775.95 4851.79 4859.93 4860.44 4866.97 Zero-point correction= 0.152632 (Hartree/Particle) Thermal correction to Energy= 0.157990 Thermal correction to Enthalpy= 0.158934 Thermal correction to Gibbs Free Energy= 0.124127 Sum of electronic and zero-point Energies= -231.466690 Sum of electronic and thermal Energies= -231.461332 Sum of electronic and thermal Enthalpies= -231.460388 Sum of electronic and thermal Free Energies= -231.495195 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.140 20.841 73.257 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.353 Vibrational 97.363 14.880 7.774 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.804569D-57 -57.094436 -131.464798 Total V=0 0.129188D+14 13.111222 30.189704 Vib (Bot) 0.214676D-69 -69.668217 -160.416999 Vib (Bot) 1 0.948414D+00 -0.023002 -0.052964 Vib (Bot) 2 0.450659D+00 -0.346152 -0.797045 Vib (Bot) 3 0.418847D+00 -0.377944 -0.870249 Vib (Bot) 4 0.415339D+00 -0.381597 -0.878660 Vib (Bot) 5 0.331385D+00 -0.479668 -1.104476 Vib (Bot) 6 0.303132D+00 -0.518369 -1.193588 Vib (Bot) 7 0.266320D+00 -0.574597 -1.323057 Vib (V=0) 0.344700D+01 0.537441 1.237503 Vib (V=0) 1 0.157214D+01 0.196492 0.452439 Vib (V=0) 2 0.117312D+01 0.069343 0.159669 Vib (V=0) 3 0.115225D+01 0.061548 0.141719 Vib (V=0) 4 0.115001D+01 0.060700 0.139766 Vib (V=0) 5 0.109985D+01 0.041332 0.095171 Vib (V=0) 6 0.108471D+01 0.035315 0.081315 Vib (V=0) 7 0.106650D+01 0.027962 0.064386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128228D+06 5.107984 11.761567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084842 0.000095580 -0.000064949 2 1 -0.000010425 0.000001690 -0.000026798 3 1 0.000017786 0.000000335 0.000010431 4 6 -0.000001669 -0.000032817 -0.000040767 5 1 0.000004190 -0.000004998 0.000022633 6 6 0.000114953 0.000004449 -0.000011903 7 1 -0.000049627 0.000034284 -0.000026552 8 1 0.000010821 -0.000005440 -0.000011562 9 6 -0.000098248 -0.000075285 0.000091383 10 1 -0.000013633 -0.000012948 0.000024526 11 1 0.000034262 -0.000006712 0.000001963 12 6 -0.000021051 0.000026625 -0.000014633 13 1 0.000001600 0.000006886 -0.000027560 14 6 0.000145167 -0.000004465 0.000013826 15 1 -0.000052327 -0.000031981 0.000039159 16 1 0.000003042 0.000004800 0.000020806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145167 RMS 0.000045224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079219 RMS 0.000028094 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 0.00866 0.01065 0.01345 0.01375 Eigenvalues --- 0.01665 0.02139 0.02441 0.02623 0.03177 Eigenvalues --- 0.03312 0.03571 0.04085 0.04278 0.04647 Eigenvalues --- 0.04717 0.08259 0.09009 0.11807 0.12430 Eigenvalues --- 0.12505 0.12598 0.13008 0.13476 0.15930 Eigenvalues --- 0.16006 0.18258 0.19584 0.31881 0.35347 Eigenvalues --- 0.35756 0.36303 0.36307 0.37502 0.38643 Eigenvalues --- 0.38989 0.39277 0.39705 0.40195 0.48198 Eigenvalues --- 0.48832 0.513021000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01125 0.01567 0.13946 -0.37803 -0.09464 R6 R7 R8 R9 R10 1 -0.19681 -0.13757 -0.09465 0.05200 -0.19689 R11 R12 R13 R14 R15 1 0.00000 -0.13950 -0.13749 0.05210 -0.00008 R16 R17 R18 R19 R20 1 0.13740 -0.05206 -0.01566 -0.01127 0.13749 R21 R22 R23 R24 R25 1 0.37807 0.19658 0.09489 0.19662 -0.05196 R26 R27 R28 R29 R30 1 0.09493 0.01125 0.01567 0.13949 0.00000 R31 R32 R33 A1 A2 1 -0.13951 -0.01565 -0.01127 -0.01763 -0.06777 A3 A4 A5 A6 A7 1 -0.06351 -0.02051 -0.00003 0.02053 0.06353 A8 A9 A10 A11 A12 1 0.06776 0.01761 -0.01761 -0.06777 -0.06352 A13 A14 A15 A16 A17 1 -0.02052 -0.00003 0.02054 0.06353 0.06776 A18 D1 D2 D3 D4 1 0.01758 0.11631 0.11229 -0.16215 -0.16617 D5 D6 D7 D8 D9 1 -0.16623 0.11232 -0.16211 0.11644 0.11632 D10 D11 D12 D13 D14 1 0.11228 -0.16211 -0.16615 -0.16621 0.11232 D15 D16 1 -0.16211 0.11643 Angle between quadratic step and forces= 65.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050372 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03002 R2 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R3 2.62520 0.00008 0.00000 0.00013 0.00013 2.62534 R4 3.81666 0.00001 0.00000 0.00140 0.00140 3.81806 R5 4.51882 0.00003 0.00000 0.00187 0.00187 4.52070 R6 4.64231 0.00000 0.00000 0.00100 0.00100 4.64331 R7 5.05806 -0.00001 0.00000 0.00028 0.00028 5.05834 R8 4.51895 0.00004 0.00000 0.00174 0.00174 4.52070 R9 5.24680 0.00002 0.00000 0.00073 0.00073 5.24753 R10 4.64254 -0.00001 0.00000 0.00077 0.00077 4.64331 R11 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R12 2.62532 0.00007 0.00000 0.00002 0.00002 2.62534 R13 5.05757 0.00001 0.00000 0.00077 0.00077 5.05834 R14 5.24615 0.00003 0.00000 0.00137 0.00137 5.24753 R15 5.44072 -0.00006 0.00000 -0.00018 -0.00018 5.44054 R16 5.05717 0.00002 0.00000 0.00117 0.00117 5.05834 R17 5.24602 0.00004 0.00000 0.00150 0.00150 5.24753 R18 2.03347 -0.00006 0.00000 -0.00014 -0.00014 2.03333 R19 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R20 5.05758 0.00001 0.00000 0.00076 0.00076 5.05834 R21 3.81621 0.00000 0.00000 0.00185 0.00185 3.81806 R22 4.64108 0.00002 0.00000 0.00223 0.00223 4.64331 R23 4.51905 0.00000 0.00000 0.00165 0.00165 4.52070 R24 4.64121 0.00001 0.00000 0.00209 0.00209 4.64331 R25 5.24676 0.00003 0.00000 0.00077 0.00077 5.24753 R26 4.51940 0.00000 0.00000 0.00129 0.00129 4.52070 R27 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R28 2.03342 -0.00003 0.00000 -0.00009 -0.00009 2.03333 R29 2.62527 0.00006 0.00000 0.00006 0.00006 2.62534 R30 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R31 2.62534 0.00007 0.00000 -0.00001 -0.00001 2.62534 R32 2.03347 -0.00006 0.00000 -0.00014 -0.00014 2.03333 R33 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 A1 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A2 2.07459 0.00002 0.00000 0.00015 0.00015 2.07474 A3 2.07716 -0.00001 0.00000 -0.00008 -0.00008 2.07707 A4 2.06297 0.00000 0.00000 -0.00014 -0.00014 2.06283 A5 2.10284 0.00003 0.00000 0.00030 0.00030 2.10314 A6 2.06299 -0.00002 0.00000 -0.00016 -0.00016 2.06283 A7 2.07714 -0.00002 0.00000 -0.00007 -0.00007 2.07708 A8 2.07462 0.00000 0.00000 0.00013 0.00013 2.07474 A9 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A10 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A11 2.07454 0.00002 0.00000 0.00020 0.00020 2.07474 A12 2.07723 -0.00002 0.00000 -0.00015 -0.00015 2.07707 A13 2.06303 -0.00001 0.00000 -0.00020 -0.00020 2.06283 A14 2.10271 0.00004 0.00000 0.00044 0.00044 2.10314 A15 2.06301 -0.00002 0.00000 -0.00018 -0.00018 2.06283 A16 2.07719 -0.00002 0.00000 -0.00012 -0.00012 2.07708 A17 2.07468 -0.00001 0.00000 0.00006 0.00006 2.07474 A18 1.98642 0.00002 0.00000 0.00009 0.00009 1.98651 D1 -2.87070 -0.00001 0.00000 -0.00033 -0.00033 -2.87103 D2 0.62533 -0.00002 0.00000 -0.00030 -0.00030 0.62503 D3 -0.31556 0.00001 0.00000 -0.00001 -0.00001 -0.31557 D4 -3.10271 0.00000 0.00000 0.00003 0.00003 -3.10268 D5 3.10227 0.00004 0.00000 0.00041 0.00041 3.10268 D6 -0.62558 0.00002 0.00000 0.00054 0.00054 -0.62503 D7 0.31512 0.00002 0.00000 0.00044 0.00044 0.31556 D8 2.87046 0.00001 0.00000 0.00058 0.00058 2.87103 D9 -2.87051 -0.00002 0.00000 -0.00052 -0.00052 -2.87103 D10 0.62568 -0.00003 0.00000 -0.00064 -0.00064 0.62503 D11 -0.31540 0.00000 0.00000 -0.00016 -0.00016 -0.31557 D12 -3.10240 -0.00002 0.00000 -0.00028 -0.00028 -3.10268 D13 3.10201 0.00004 0.00000 0.00067 0.00067 3.10268 D14 -0.62580 0.00002 0.00000 0.00076 0.00076 -0.62503 D15 0.31502 0.00003 0.00000 0.00055 0.00055 0.31556 D16 2.87039 0.00001 0.00000 0.00064 0.00064 2.87103 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-3.050077D-07 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 = 0.0001 ! ! R4 R(1,9) 2.0197 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3913 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4566 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6766 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3913 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4567 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0001 ! ! R13 R(4,9) 2.6763 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7761 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = -0.0001 ! ! R16 R(4,14) 2.6761 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7761 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0761 -DE/DX = -0.0001 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6764 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0195 -DE/DX = 0.0 ! ! R22 R(6,15) 2.456 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3914 -DE/DX = 0.0 ! ! R24 R(7,14) 2.456 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7765 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3916 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R30 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0001 ! ! R32 R(14,15) 1.0761 -DE/DX = -0.0001 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8134 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8654 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0125 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1994 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4837 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.2007 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0114 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8667 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8182 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8118 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8624 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0163 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.2028 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4761 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.2019 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0145 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8707 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8133 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4791 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8287 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0801 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7723 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 177.7471 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -35.8429 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 18.0552 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 164.4651 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.4683 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 35.8486 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -18.0713 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7543 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7323 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -35.8555 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0491 -DE/DX = 0.0 ! ! 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445,0.00001190,0.00004963,-0.00003428,0.00002655,-0.00001082,0.0000054 4,0.00001156,0.00009825,0.00007528,-0.00009138,0.00001363,0.00001295,- 0.00002453,-0.00003426,0.00000671,-0.00000196,0.00002105,-0.00002662,0 .00001463,-0.00000160,-0.00000689,0.00002756,-0.00014517,0.00000446,-0 .00001383,0.00005233,0.00003198,-0.00003916,-0.00000304,-0.00000480,-0 .00002081|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 19:56:23 2011.