Entering Link 1 = C:\G03W\l1.exe PID= 5936. 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 23-Feb-2009 ****************************************** %chk=hemal_ts_chair1.chk %mem=500mB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # 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; ---------------- Chair TS 3-21G 1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 H 5 B5 1 A4 3 D3 0 H 5 B6 1 A5 3 D4 0 H 3 B7 1 A6 5 D5 0 H 3 B8 1 A7 5 D6 0 C 3 B9 1 A8 5 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07551 B2 1.38836 B3 1.07391 B4 1.3887 B5 1.07389 B6 1.07235 B7 1.0724 B8 4.22394 B9 3.32953 B10 1.07389 B11 1.3887 B12 1.07551 B13 1.38836 B14 1.07391 B15 1.0724 A1 117.88231 A2 121.14527 A3 124.29582 A4 121.12495 A5 121.39989 A6 121.43329 A7 56.11769 A8 57.36865 A9 76.70711 A10 57.56983 A11 117.82185 A12 124.29582 A13 121.14527 A14 121.43329 D1 -179.94033 D2 0.01403 D3 -0.03688 D4 179.96329 D5 179.95618 D6 35.83735 D7 46.55833 D8 38.63474 D9 179.83894 D10 134.49504 D11 -45.45935 D12 0.01403 D13 179.95618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0755 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.449 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4029 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0724 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.0095 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.4725 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.0335 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.2126 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.0267 calculate D2E/DX2 analytically ! ! R16 R(6,10) 2.0459 calculate D2E/DX2 analytically ! ! R17 R(6,12) 2.4372 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3887 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0755 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3884 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0724 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8823 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.8219 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.2958 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1453 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.4333 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 117.4214 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.1249 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.3999 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 117.4752 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4752 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.3999 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1249 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.8219 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 124.2958 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8823 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.1453 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.4333 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4214 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.9403 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 0.0018 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 0.014 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 179.9562 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.9175 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -0.0823 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -0.0369 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 179.9633 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -0.0823 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 179.9633 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 179.9175 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -0.0369 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 0.014 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 179.9562 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -179.9403 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 0.0018 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075506 3 6 0 1.227189 0.000000 -0.649278 4 1 0 1.288315 0.000957 -1.721447 5 6 0 -1.228166 0.000914 -0.648137 6 1 0 -1.290041 0.002284 -1.720241 7 1 0 -2.149479 0.000284 -0.099400 8 1 0 2.149445 -0.000029 -0.102022 9 1 0 -2.182919 2.055357 -2.059353 10 6 0 -1.260687 2.037440 -1.512456 11 1 0 -1.320720 2.014777 -0.440486 12 6 0 -0.033662 2.043245 -2.162727 13 1 0 -0.035517 2.065023 -3.238010 14 6 0 1.194617 2.021872 -1.515866 15 1 0 1.257584 1.998794 -0.444051 16 1 0 2.115907 2.026800 -2.064724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075506 0.000000 3 C 1.388364 2.116807 0.000000 4 H 2.150148 3.079400 1.073911 0.000000 5 C 1.388695 2.116445 2.455356 2.735813 0.000000 6 H 2.150219 3.079028 2.735583 2.578356 1.073889 7 H 2.151776 2.449625 3.421148 3.801245 1.072348 8 H 2.151865 2.450854 1.072401 1.834144 3.421476 9 H 3.637385 4.337854 4.223937 4.047741 2.669049 10 C 2.833376 3.526761 3.329530 3.269305 2.212588 11 H 2.449011 2.846376 3.254960 3.536014 2.026655 12 C 2.975461 3.829117 2.838155 2.472507 2.809259 13 H 3.840611 4.782468 3.544049 2.883204 3.520000 14 C 2.795161 3.497182 2.200000 2.033504 3.272171 15 H 2.402890 2.808158 2.009532 2.371505 3.195642 16 H 3.584420 4.294884 2.627018 2.215126 4.158576 6 7 8 9 10 6 H 0.000000 7 H 1.834602 0.000000 8 H 3.801144 4.298924 0.000000 9 H 2.264363 2.840046 5.179299 0.000000 10 C 2.045947 2.633759 4.215401 1.072348 0.000000 11 H 2.385130 2.204849 4.026915 1.834602 1.073889 12 C 2.437171 3.592727 3.631450 2.151776 1.388695 13 H 2.851727 4.310784 4.344298 2.449625 2.116445 14 C 3.208431 4.156461 2.645512 3.421148 2.455356 15 H 3.479240 3.964959 2.215332 3.801245 2.735813 16 H 3.977161 5.114956 2.821588 4.298924 3.421476 11 12 13 14 15 11 H 0.000000 12 C 2.150219 0.000000 13 H 3.079028 1.075506 0.000000 14 C 2.735583 1.388364 2.116807 0.000000 15 H 2.578356 2.150148 3.079400 1.073911 0.000000 16 H 3.801144 2.151865 2.450854 1.072401 1.834144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461730 0.139202 -0.219387 2 1 0 2.123568 0.213706 -1.063858 3 6 0 1.191535 -1.126112 0.284131 4 1 0 0.537445 -1.261246 1.125076 5 6 0 0.932711 1.315538 0.295246 6 1 0 0.265374 1.302690 1.136515 7 1 0 1.173769 2.269770 -0.130506 8 1 0 1.625537 -2.005305 -0.150272 9 1 0 -1.641192 2.003642 0.136008 10 6 0 -1.193440 1.125871 -0.287036 11 1 0 -0.522401 1.261633 -1.114389 12 6 0 -1.468797 -0.139810 0.213667 13 1 0 -2.147707 -0.214188 1.044487 14 6 0 -0.924570 -1.314719 -0.287294 15 1 0 -0.240339 -1.301249 -1.114900 16 1 0 -1.169063 -2.269278 0.135890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5954194 3.6904917 2.2754597 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4600791069 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) = -231.546030536 A.U. after 13 cycles Convg = 0.6141D-08 -V/T = 2.0015 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. 46 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 69.04 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 -- -11.17319 -11.17192 -11.17133 -11.17050 -11.16304 Alpha occ. eigenvalues -- -11.16295 -1.09916 -1.03727 -0.96110 -0.87529 Alpha occ. eigenvalues -- -0.78071 -0.74063 -0.66367 -0.64551 -0.61127 Alpha occ. eigenvalues -- -0.59376 -0.54569 -0.52679 -0.52235 -0.50676 Alpha occ. eigenvalues -- -0.44267 -0.32316 -0.25867 Alpha virt. eigenvalues -- 0.11970 0.16921 0.27660 0.28420 0.30561 Alpha virt. eigenvalues -- 0.30598 0.32042 0.36006 0.36637 0.37718 Alpha virt. eigenvalues -- 0.38678 0.38853 0.40629 0.53665 0.53937 Alpha virt. eigenvalues -- 0.57299 0.59639 0.84386 0.91045 0.92095 Alpha virt. eigenvalues -- 0.92823 0.99498 1.01110 1.04929 1.06190 Alpha virt. eigenvalues -- 1.06545 1.06683 1.14523 1.16886 1.19900 Alpha virt. eigenvalues -- 1.20059 1.27562 1.29811 1.33357 1.33749 Alpha virt. eigenvalues -- 1.37058 1.38179 1.39318 1.41472 1.43098 Alpha virt. eigenvalues -- 1.48016 1.55840 1.66695 1.67112 1.70399 Alpha virt. eigenvalues -- 1.73977 1.85729 1.93800 2.18677 2.22843 Alpha virt. eigenvalues -- 2.35758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298641 0.405289 0.430404 -0.048043 0.434818 -0.048488 2 H 0.405289 0.448862 -0.038845 0.001711 -0.038542 0.001717 3 C 0.430404 -0.038845 5.408080 0.403512 -0.092871 0.001734 4 H -0.048043 0.001711 0.403512 0.434165 0.001762 0.001232 5 C 0.434818 -0.038542 -0.092871 0.001762 5.403335 0.404233 6 H -0.048488 0.001717 0.001734 0.001232 0.404233 0.435535 7 H -0.046843 -0.001290 0.002298 -0.000006 0.392339 -0.019449 8 H -0.046777 -0.001275 0.392136 -0.019389 0.002283 -0.000004 9 H 0.000924 -0.000005 0.000051 -0.000001 -0.003625 -0.001173 10 C -0.032843 0.000133 -0.009924 0.000343 0.025667 -0.022798 11 H -0.012670 0.000261 0.000314 0.000061 -0.023560 -0.000645 12 C -0.017495 -0.000071 -0.032238 -0.011734 -0.034830 -0.012848 13 H -0.000088 0.000001 0.000117 0.000246 0.000140 0.000242 14 C -0.037572 0.000159 0.027036 -0.023258 -0.011687 0.000389 15 H -0.014632 0.000271 -0.025602 -0.000714 0.000398 0.000078 16 H 0.001086 -0.000007 -0.004689 -0.001503 0.000077 -0.000002 7 8 9 10 11 12 1 C -0.046843 -0.046777 0.000924 -0.032843 -0.012670 -0.017495 2 H -0.001290 -0.001275 -0.000005 0.000133 0.000261 -0.000071 3 C 0.002298 0.392136 0.000051 -0.009924 0.000314 -0.032238 4 H -0.000006 -0.019389 -0.000001 0.000343 0.000061 -0.011734 5 C 0.392339 0.002283 -0.003625 0.025667 -0.023560 -0.034830 6 H -0.019449 -0.000004 -0.001173 -0.022798 -0.000645 -0.012848 7 H 0.457071 -0.000041 0.000008 -0.004704 -0.001530 0.001013 8 H -0.000041 0.456105 0.000000 0.000051 -0.000002 0.000957 9 H 0.000008 0.000000 0.456846 0.392072 -0.019630 -0.046803 10 C -0.004704 0.000051 0.392072 5.398698 0.404519 0.433560 11 H -0.001530 -0.000002 -0.019630 0.404519 0.436323 -0.048478 12 C 0.001013 0.000957 -0.046803 0.433560 -0.048478 5.292306 13 H -0.000007 -0.000006 -0.001309 -0.038674 0.001717 0.405356 14 C 0.000076 -0.004525 0.002285 -0.092484 0.001775 0.431252 15 H -0.000003 -0.001429 -0.000004 0.001770 0.001238 -0.048465 16 H 0.000000 0.000011 -0.000041 0.002289 -0.000006 -0.046640 13 14 15 16 1 C -0.000088 -0.037572 -0.014632 0.001086 2 H 0.000001 0.000159 0.000271 -0.000007 3 C 0.000117 0.027036 -0.025602 -0.004689 4 H 0.000246 -0.023258 -0.000714 -0.001503 5 C 0.000140 -0.011687 0.000398 0.000077 6 H 0.000242 0.000389 0.000078 -0.000002 7 H -0.000007 0.000076 -0.000003 0.000000 8 H -0.000006 -0.004525 -0.001429 0.000011 9 H -0.001309 0.002285 -0.000004 -0.000041 10 C -0.038674 -0.092484 0.001770 0.002289 11 H 0.001717 0.001775 0.001238 -0.000006 12 C 0.405356 0.431252 -0.048465 -0.046640 13 H 0.449088 -0.038659 0.001718 -0.001304 14 C -0.038659 5.408910 0.405454 0.392343 15 H 0.001718 0.405454 0.437531 -0.019597 16 H -0.001304 0.392343 -0.019597 0.457419 Mulliken atomic charges: 1 1 C -0.265709 2 H 0.221632 3 C -0.461513 4 H 0.261617 5 C -0.459934 6 H 0.260247 7 H 0.221067 8 H 0.221908 9 H 0.220406 10 C -0.457674 11 H 0.260311 12 C -0.264840 13 H 0.221424 14 C -0.461495 15 H 0.261988 16 H 0.220565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044077 2 H 0.000000 3 C 0.022012 4 H 0.000000 5 C 0.021379 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.023044 11 H 0.000000 12 C -0.043416 13 H 0.000000 14 C 0.021059 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.049690 2 H 0.027809 3 C -0.098841 4 H 0.074262 5 C -0.106485 6 H 0.072083 7 H 0.040389 8 H 0.039147 9 H 0.038209 10 C -0.098314 11 H 0.073327 12 C -0.043744 13 H 0.027500 14 C -0.111125 15 H 0.076263 16 H 0.039211 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021882 2 H 0.000000 3 C 0.014569 4 H 0.000000 5 C 0.005987 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.013221 11 H 0.000000 12 C -0.016244 13 H 0.000000 14 C 0.004349 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.8700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0163 Y= -0.0040 Z= 0.0179 Tot= 0.0245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6119 YY= -35.1102 ZZ= -39.8477 XY= -0.9902 XZ= -5.6210 YZ= -0.6192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0886 YY= 4.4131 ZZ= -0.3245 XY= -0.9902 XZ= -5.6210 YZ= -0.6192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3959 YYY= 0.0232 ZZZ= 0.1112 XYY= 0.0759 XXY= 0.0313 XXZ= 0.0375 XZZ= 0.1588 YZZ= 0.0219 YYZ= 0.0291 XYZ= 0.0551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.0932 YYYY= -310.8070 ZZZZ= -84.3153 XXXY= -5.0741 XXXZ= -27.9848 YYYX= -3.0061 YYYZ= -3.2030 ZZZX= -10.7574 ZZZY= -1.2116 XXYY= -119.6164 XXZZ= -84.3448 YYZZ= -72.2770 XXYZ= -0.6623 YYXZ= -10.0948 ZZXY= -0.4056 N-N= 2.284600791069D+02 E-N=-9.949111119417D+02 KE= 2.311936631653D+02 Exact polarizability: 84.595 -0.433 78.037 1.447 -0.132 44.493 Approx polarizability: 80.439 -1.010 79.453 -3.423 -0.522 38.775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002476697 -0.032689132 -0.007179604 2 1 0.000091533 0.002149400 0.000553765 3 6 -0.016160279 0.008546088 -0.014227442 4 1 0.002131601 -0.033978493 0.007687191 5 6 0.015293586 0.007958136 -0.012378956 6 1 -0.002287109 -0.033383146 0.008074419 7 1 0.000379088 -0.002890410 0.000063023 8 1 -0.000368477 -0.001680197 0.000068731 9 1 0.000268625 0.001043062 -0.000053673 10 6 0.016831285 -0.008741555 0.012761163 11 1 -0.002237472 0.034481132 -0.007670635 12 6 -0.000498746 0.030151096 0.007824443 13 1 0.000029289 -0.002224181 -0.000560723 14 6 -0.013213133 -0.007700719 0.013284224 15 1 0.002616206 0.036132629 -0.008171122 16 1 -0.000399302 0.002826290 -0.000074804 ------------------------------------------------------------------- Cartesian Forces: Max 0.036132629 RMS 0.013755903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025759947 RMS 0.009015697 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10196 0.00399 0.01203 0.01647 0.01736 Eigenvalues --- 0.02300 0.02430 0.02558 0.02973 0.03185 Eigenvalues --- 0.03305 0.03970 0.05446 0.05687 0.07973 Eigenvalues --- 0.08755 0.11729 0.12206 0.12354 0.12407 Eigenvalues --- 0.12419 0.13273 0.13536 0.14248 0.16042 Eigenvalues --- 0.18152 0.20166 0.22359 0.29730 0.39165 Eigenvalues --- 0.39178 0.39993 0.40014 0.40168 0.40195 Eigenvalues --- 0.40345 0.40387 0.40431 0.40491 0.48458 Eigenvalues --- 0.49864 0.557471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00006 -0.16747 0.16922 -0.11074 0.10867 R6 R7 R8 R9 R10 1 0.01250 0.00286 0.54519 -0.08809 0.10897 R11 R12 R13 R14 R15 1 -0.09156 -0.01167 -0.00270 -0.53898 0.09151 R16 R17 R18 R19 R20 1 0.08260 -0.10796 -0.00287 -0.01230 0.16663 R21 R22 R23 R24 A1 1 -0.00012 -0.16900 0.01276 0.00276 0.02219 A2 A3 A4 A5 A6 1 -0.02728 0.00510 -0.02328 0.01548 0.00762 A7 A8 A9 A10 A11 1 0.02413 -0.01774 -0.00640 -0.00935 -0.01549 A12 A13 A14 A15 A16 1 0.02484 -0.02220 -0.00546 0.02766 -0.02584 A17 A18 D1 D2 D3 1 0.01828 0.00737 0.14596 -0.06894 0.14978 D4 D5 D6 D7 D8 1 -0.06512 0.14879 -0.07214 0.14495 -0.07598 D9 D10 D11 D12 D13 1 -0.06484 -0.05924 0.14394 0.14954 0.14657 D14 D15 D16 1 -0.07714 0.15220 -0.07151 RFO step: Lambda0=1.523580103D-05 Lambda=-5.30987835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.05105825 RMS(Int)= 0.00138178 Iteration 2 RMS(Cart)= 0.00125472 RMS(Int)= 0.00032738 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00032738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00055 0.00000 0.00031 0.00031 2.03272 R2 2.62363 -0.01480 0.00000 -0.00876 -0.00893 2.61470 R3 2.62425 -0.01520 0.00000 -0.00806 -0.00825 2.61600 R4 4.62796 0.00065 0.00000 0.02648 0.02688 4.65484 R5 4.54080 0.00536 0.00000 0.04177 0.04213 4.58293 R6 2.02940 -0.01024 0.00000 -0.01006 -0.01002 2.01938 R7 2.02654 -0.00028 0.00000 -0.00022 -0.00022 2.02632 R8 4.15740 -0.01185 0.00000 -0.07635 -0.07670 4.08070 R9 3.79747 0.02510 0.00000 0.10962 0.10948 3.90694 R10 4.67236 -0.00012 0.00000 0.02434 0.02466 4.69702 R11 3.84277 0.02567 0.00000 0.10911 0.10900 3.95176 R12 2.02936 -0.00963 0.00000 -0.00986 -0.00982 2.01954 R13 2.02644 -0.00029 0.00000 -0.00029 -0.00029 2.02615 R14 4.18118 -0.01129 0.00000 -0.08408 -0.08451 4.09668 R15 3.82982 0.02576 0.00000 0.11090 0.11076 3.94058 R16 3.86628 0.02285 0.00000 0.10235 0.10228 3.96856 R17 4.60559 0.00425 0.00000 0.03546 0.03581 4.64139 R18 2.02644 -0.00019 0.00000 -0.00019 -0.00019 2.02625 R19 2.02936 -0.01031 0.00000 -0.01028 -0.01021 2.01914 R20 2.62425 -0.01597 0.00000 -0.00806 -0.00826 2.61599 R21 2.03241 0.00052 0.00000 0.00024 0.00024 2.03265 R22 2.62363 -0.01323 0.00000 -0.00842 -0.00861 2.61502 R23 2.02940 -0.00990 0.00000 -0.01044 -0.01038 2.01902 R24 2.02654 -0.00029 0.00000 -0.00030 -0.00030 2.02624 A1 2.05743 0.00220 0.00000 0.00724 0.00721 2.06464 A2 2.05638 0.00239 0.00000 0.00732 0.00729 2.06367 A3 2.16937 -0.00459 0.00000 -0.01457 -0.01503 2.15434 A4 2.11438 0.00234 0.00000 -0.00119 -0.00198 2.11240 A5 2.11941 -0.00142 0.00000 0.00212 0.00165 2.12106 A6 2.04939 -0.00092 0.00000 -0.00088 -0.00135 2.04804 A7 2.11403 0.00061 0.00000 -0.00318 -0.00400 2.11003 A8 2.11883 -0.00056 0.00000 0.00305 0.00257 2.12140 A9 2.05033 -0.00005 0.00000 0.00012 -0.00036 2.04997 A10 2.05033 -0.00077 0.00000 -0.00116 -0.00161 2.04871 A11 2.11883 -0.00118 0.00000 0.00239 0.00193 2.12076 A12 2.11403 0.00195 0.00000 -0.00124 -0.00210 2.11193 A13 2.05638 0.00246 0.00000 0.00746 0.00746 2.06384 A14 2.16937 -0.00484 0.00000 -0.01495 -0.01546 2.15392 A15 2.05743 0.00237 0.00000 0.00746 0.00746 2.06490 A16 2.11438 0.00019 0.00000 -0.00367 -0.00445 2.10993 A17 2.11941 -0.00042 0.00000 0.00314 0.00272 2.12213 A18 2.04939 0.00024 0.00000 0.00058 0.00015 2.04955 D1 -3.14055 -0.00406 0.00000 -0.02913 -0.02906 3.11357 D2 0.00003 0.00483 0.00000 0.03603 0.03593 0.03596 D3 0.00024 -0.01081 0.00000 -0.06442 -0.06418 -0.06394 D4 3.14083 -0.00192 0.00000 0.00073 0.00081 -3.14155 D5 3.14015 0.00278 0.00000 0.02784 0.02771 -3.11533 D6 -0.00144 -0.00587 0.00000 -0.03825 -0.03815 -0.03959 D7 -0.00064 0.00953 0.00000 0.06311 0.06281 0.06216 D8 3.14095 0.00087 0.00000 -0.00298 -0.00305 3.13790 D9 -0.00144 -0.00425 0.00000 -0.03534 -0.03525 -0.03669 D10 3.14095 0.00244 0.00000 -0.00043 -0.00050 3.14046 D11 3.14015 0.00371 0.00000 0.03066 0.03055 -3.11248 D12 -0.00064 0.01040 0.00000 0.06557 0.06531 0.06467 D13 0.00024 -0.00899 0.00000 -0.06007 -0.05984 -0.05960 D14 3.14083 -0.00091 0.00000 0.00300 0.00307 -3.13929 D15 -3.14055 -0.00230 0.00000 -0.02514 -0.02507 3.11757 D16 0.00003 0.00579 0.00000 0.03794 0.03785 0.03788 Item Value Threshold Converged? Maximum Force 0.025760 0.000450 NO RMS Force 0.009016 0.000300 NO Maximum Displacement 0.119397 0.001800 NO RMS Displacement 0.051557 0.001200 NO Predicted change in Energy=-1.715713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002852 0.015938 -0.026327 2 1 0 -0.002690 0.059538 1.048460 3 6 0 1.215183 0.010478 -0.682698 4 1 0 1.266643 -0.057516 -1.747900 5 6 0 -1.222344 0.009695 -0.681432 6 1 0 -1.272575 -0.056800 -1.746872 7 1 0 -2.148941 0.010833 -0.141976 8 1 0 2.142382 0.015547 -0.144116 9 1 0 -2.176553 2.035414 -2.014730 10 6 0 -1.248480 2.025823 -1.477796 11 1 0 -1.297036 2.076078 -0.411598 12 6 0 -0.031179 2.026292 -2.136984 13 1 0 -0.034527 2.001841 -3.212335 14 6 0 1.188886 2.015503 -1.484104 15 1 0 1.240885 2.060758 -0.417914 16 1 0 2.115063 2.018299 -2.024373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075671 0.000000 3 C 1.383641 2.117199 0.000000 4 H 2.140288 3.073197 1.068610 0.000000 5 C 1.384327 2.117207 2.437527 2.708677 0.000000 6 H 2.139570 3.072462 2.706646 2.539218 1.068694 7 H 2.149209 2.454772 3.407303 3.774902 1.072193 8 H 2.148465 2.454691 1.072284 1.828765 3.407363 9 H 3.571696 4.244161 4.168759 4.038212 2.606097 10 C 2.774525 3.435147 3.280767 3.277057 2.167868 11 H 2.463234 2.805982 3.263654 3.593101 2.085265 12 C 2.914996 3.743793 2.780625 2.485556 2.757566 13 H 3.754393 4.682727 3.453457 2.842282 3.432933 14 C 2.746565 3.414606 2.159414 2.091183 3.237527 15 H 2.425183 2.775177 2.067466 2.501322 3.216177 16 H 3.533724 4.214727 2.577056 2.259483 4.120227 6 7 8 9 10 6 H 0.000000 7 H 1.829832 0.000000 8 H 3.773061 4.291326 0.000000 9 H 2.294839 2.758061 5.121744 0.000000 10 C 2.100072 2.579813 4.161472 1.072246 0.000000 11 H 2.516490 2.250262 4.018324 1.828999 1.068485 12 C 2.456120 3.539358 3.569172 2.148874 1.384323 13 H 2.813956 4.226343 4.254206 2.454315 2.117283 14 C 3.228355 4.118386 2.589314 3.407072 2.437396 15 H 3.545089 3.971052 2.251788 3.772181 2.705828 16 H 3.982353 5.074946 2.747204 4.291661 3.407671 11 12 13 14 15 11 H 0.000000 12 C 2.140520 0.000000 13 H 3.073039 1.075634 0.000000 14 C 2.708089 1.383809 2.117477 0.000000 15 H 2.537975 2.138817 3.072286 1.068417 0.000000 16 H 3.774493 2.149210 2.456066 1.072242 1.829399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428826 0.139281 -0.234468 2 1 0 2.040543 0.208065 -1.116589 3 6 0 1.167594 -1.115720 0.286294 4 1 0 0.586430 -1.233191 1.175326 5 6 0 0.910628 1.308206 0.296049 6 1 0 0.317356 1.291713 1.184792 7 1 0 1.135875 2.265879 -0.130241 8 1 0 1.585681 -2.001765 -0.149503 9 1 0 -1.596520 2.001274 0.136038 10 6 0 -1.167720 1.115447 -0.289583 11 1 0 -0.571601 1.231550 -1.168686 12 6 0 -1.435420 -0.139498 0.229839 13 1 0 -2.062980 -0.206720 1.100838 14 6 0 -0.905010 -1.307749 -0.288604 15 1 0 -0.294277 -1.291225 -1.165101 16 1 0 -1.133905 -2.265381 0.135955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6101359 3.8211042 2.3484317 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 230.1648275685 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) = -231.563078489 A.U. after 12 cycles Convg = 0.2555D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001927204 -0.033625298 -0.002989484 2 1 0.000087163 0.001957169 0.000274678 3 6 -0.011508624 0.011323002 -0.012713537 4 1 0.002439768 -0.031478351 0.004733107 5 6 0.010761848 0.011283751 -0.011464909 6 1 -0.002661954 -0.031174511 0.005000134 7 1 0.000172609 -0.003253964 0.000039692 8 1 -0.000160623 -0.002363357 0.000043256 9 1 0.000092022 0.001897503 -0.000004400 10 6 0.011923067 -0.011946235 0.011560882 11 1 -0.002564255 0.031988679 -0.004632586 12 6 -0.000130445 0.031468022 0.003580467 13 1 0.000005453 -0.002011927 -0.000280639 14 6 -0.009339050 -0.010822160 0.011827521 15 1 0.003001593 0.033561459 -0.004940322 16 1 -0.000191369 0.003196217 -0.000033858 ------------------------------------------------------------------- Cartesian Forces: Max 0.033625298 RMS 0.012892528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022354405 RMS 0.007673137 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.10194 0.00588 0.01203 0.01647 0.01736 Eigenvalues --- 0.02286 0.02430 0.02540 0.02973 0.03184 Eigenvalues --- 0.03303 0.04051 0.05444 0.05685 0.08053 Eigenvalues --- 0.08753 0.11712 0.12229 0.12354 0.12406 Eigenvalues --- 0.12416 0.13350 0.13552 0.14239 0.16034 Eigenvalues --- 0.18142 0.20152 0.22378 0.29727 0.39166 Eigenvalues --- 0.39178 0.39972 0.40083 0.40125 0.40164 Eigenvalues --- 0.40341 0.40355 0.40391 0.40453 0.48458 Eigenvalues --- 0.49941 0.557461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00006 -0.16645 0.16824 -0.10935 0.10772 R6 R7 R8 R9 R10 1 0.01237 0.00286 0.54754 -0.08868 0.10781 R11 R12 R13 R14 R15 1 -0.09166 -0.01157 -0.00270 -0.54178 0.09253 R16 R17 R18 R19 R20 1 0.08344 -0.10667 -0.00287 -0.01218 0.16560 R21 R22 R23 R24 A1 1 -0.00012 -0.16799 0.01267 0.00276 0.02221 A2 A3 A4 A5 A6 1 -0.02729 0.00519 -0.01856 0.01882 0.01095 A7 A8 A9 A10 A11 1 0.01935 -0.02130 -0.00997 -0.01261 -0.01874 A12 A13 A14 A15 A16 1 0.02014 -0.02219 -0.00569 0.02771 -0.02125 A17 A18 D1 D2 D3 1 0.02174 0.01082 0.14472 -0.06853 0.14798 D4 D5 D6 D7 D8 1 -0.06527 0.14774 -0.07197 0.14353 -0.07619 D9 D10 D11 D12 D13 1 -0.06471 -0.05942 0.14266 0.14796 0.14444 D14 D15 D16 1 -0.07732 0.15069 -0.07107 RFO step: Lambda0=5.573938283D-06 Lambda=-4.69769118D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04706029 RMS(Int)= 0.00130897 Iteration 2 RMS(Cart)= 0.00112323 RMS(Int)= 0.00037051 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00037051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00035 0.00000 -0.00001 -0.00001 2.03271 R2 2.61470 -0.00999 0.00000 -0.00526 -0.00541 2.60930 R3 2.61600 -0.01027 0.00000 -0.00495 -0.00512 2.61088 R4 4.65484 0.00217 0.00000 0.03400 0.03436 4.68920 R5 4.58293 0.00596 0.00000 0.04680 0.04713 4.63006 R6 2.01938 -0.00673 0.00000 -0.00639 -0.00636 2.01302 R7 2.02632 -0.00013 0.00000 -0.00007 -0.00007 2.02625 R8 4.08070 -0.01131 0.00000 -0.07590 -0.07623 4.00447 R9 3.90694 0.02200 0.00000 0.10340 0.10326 4.01020 R10 4.69702 0.00145 0.00000 0.03111 0.03142 4.72844 R11 3.95176 0.02227 0.00000 0.10204 0.10194 4.05370 R12 2.01954 -0.00634 0.00000 -0.00627 -0.00624 2.01329 R13 2.02615 -0.00013 0.00000 -0.00008 -0.00008 2.02607 R14 4.09668 -0.01115 0.00000 -0.08167 -0.08206 4.01462 R15 3.94058 0.02235 0.00000 0.10308 0.10295 4.04353 R16 3.96856 0.02010 0.00000 0.09592 0.09584 4.06440 R17 4.64139 0.00493 0.00000 0.04115 0.04148 4.68287 R18 2.02625 -0.00006 0.00000 -0.00005 -0.00005 2.02621 R19 2.01914 -0.00677 0.00000 -0.00647 -0.00643 2.01272 R20 2.61599 -0.01079 0.00000 -0.00491 -0.00509 2.61090 R21 2.03265 0.00033 0.00000 -0.00006 -0.00006 2.03260 R22 2.61502 -0.00893 0.00000 -0.00514 -0.00530 2.60972 R23 2.01902 -0.00651 0.00000 -0.00674 -0.00669 2.01233 R24 2.02624 -0.00014 0.00000 -0.00011 -0.00011 2.02613 A1 2.06464 0.00195 0.00000 0.00697 0.00691 2.07155 A2 2.06367 0.00209 0.00000 0.00700 0.00693 2.07060 A3 2.15434 -0.00424 0.00000 -0.01511 -0.01559 2.13874 A4 2.11240 0.00114 0.00000 -0.00408 -0.00497 2.10743 A5 2.12106 -0.00092 0.00000 0.00157 0.00096 2.12202 A6 2.04804 -0.00072 0.00000 -0.00128 -0.00189 2.04615 A7 2.11003 -0.00007 0.00000 -0.00528 -0.00619 2.10384 A8 2.12140 -0.00032 0.00000 0.00205 0.00144 2.12284 A9 2.04997 -0.00011 0.00000 -0.00068 -0.00130 2.04868 A10 2.04871 -0.00060 0.00000 -0.00150 -0.00210 2.04661 A11 2.12076 -0.00072 0.00000 0.00180 0.00120 2.12196 A12 2.11193 0.00084 0.00000 -0.00422 -0.00517 2.10676 A13 2.06384 0.00216 0.00000 0.00723 0.00718 2.07103 A14 2.15392 -0.00444 0.00000 -0.01541 -0.01593 2.13799 A15 2.06490 0.00209 0.00000 0.00706 0.00702 2.07192 A16 2.10993 -0.00036 0.00000 -0.00537 -0.00626 2.10367 A17 2.12213 -0.00021 0.00000 0.00215 0.00158 2.12371 A18 2.04955 0.00012 0.00000 -0.00036 -0.00093 2.04861 D1 3.11357 -0.00431 0.00000 -0.03207 -0.03197 3.08160 D2 0.03596 0.00519 0.00000 0.03982 0.03970 0.07566 D3 -0.06394 -0.01065 0.00000 -0.07010 -0.06983 -0.13377 D4 -3.14155 -0.00115 0.00000 0.00179 0.00184 -3.13971 D5 -3.11533 0.00331 0.00000 0.03073 0.03059 -3.08474 D6 -0.03959 -0.00597 0.00000 -0.04136 -0.04124 -0.08083 D7 0.06216 0.00965 0.00000 0.06874 0.06843 0.13060 D8 3.13790 0.00036 0.00000 -0.00335 -0.00340 3.13450 D9 -0.03669 -0.00477 0.00000 -0.03936 -0.03925 -0.07594 D10 3.14046 0.00152 0.00000 -0.00169 -0.00174 3.13872 D11 -3.11248 0.00409 0.00000 0.03310 0.03297 -3.07950 D12 0.06467 0.01037 0.00000 0.07076 0.07048 0.13515 D13 -0.05960 -0.00922 0.00000 -0.06674 -0.06649 -0.12609 D14 -3.13929 -0.00038 0.00000 0.00353 0.00358 -3.13571 D15 3.11757 -0.00293 0.00000 -0.02906 -0.02896 3.08860 D16 0.03788 0.00590 0.00000 0.04121 0.04110 0.07898 Item Value Threshold Converged? Maximum Force 0.022354 0.000450 NO RMS Force 0.007673 0.000300 NO Maximum Displacement 0.112021 0.001800 NO RMS Displacement 0.047438 0.001200 NO Predicted change in Energy=-1.525640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005205 0.029223 -0.049215 2 1 0 -0.004783 0.112310 1.023237 3 6 0 1.204981 0.021973 -0.714008 4 1 0 1.245544 -0.113417 -1.769837 5 6 0 -1.217362 0.019723 -0.712130 6 1 0 -1.255669 -0.113139 -1.768509 7 1 0 -2.148700 0.019076 -0.180990 8 1 0 2.136979 0.027813 -0.183856 9 1 0 -2.171503 2.019468 -1.973764 10 6 0 -1.238156 2.013265 -1.446046 11 1 0 -1.274842 2.134066 -0.388470 12 6 0 -0.029015 2.012047 -2.114530 13 1 0 -0.033126 1.945874 -3.188088 14 6 0 1.183870 2.007462 -1.454183 15 1 0 1.224153 2.120036 -0.396039 16 1 0 2.114701 2.011938 -1.986266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075666 0.000000 3 C 1.380780 2.118894 0.000000 4 H 2.131961 3.068474 1.065247 0.000000 5 C 1.381619 2.119061 2.422344 2.683724 0.000000 6 H 2.130704 3.067473 2.680490 2.501213 1.065390 7 H 2.147566 2.460739 3.395776 3.750050 1.072148 8 H 2.146411 2.459951 1.072248 1.824812 3.395694 9 H 3.515367 4.161002 4.120389 4.033235 2.549722 10 C 2.721714 3.351447 3.235744 3.285785 2.124446 11 H 2.481418 2.773710 3.273597 3.648520 2.139744 12 C 2.863160 3.668129 2.728480 2.502181 2.710765 13 H 3.677888 4.593259 3.369774 2.808401 3.353034 14 C 2.702085 3.337980 2.119073 2.145127 3.204319 15 H 2.450124 2.748745 2.122107 2.622230 3.236081 16 H 3.489602 4.142211 2.531045 2.306384 4.085949 6 7 8 9 10 6 H 0.000000 7 H 1.826253 0.000000 8 H 3.747139 4.285689 0.000000 9 H 2.329998 2.686284 5.072817 0.000000 10 C 2.150786 2.531056 4.114205 1.072222 0.000000 11 H 2.637196 2.297795 4.014809 1.824908 1.065085 12 C 2.478070 3.493362 3.515141 2.147120 1.381628 13 H 2.783766 4.151005 4.172976 2.460214 2.119281 14 C 3.247630 4.084204 2.537944 3.395384 2.422047 15 H 3.608360 3.979500 2.292525 3.745638 2.678970 16 H 3.990334 5.040546 2.680658 4.286228 3.396099 11 12 13 14 15 11 H 0.000000 12 C 2.132195 0.000000 13 H 3.068410 1.075604 0.000000 14 C 2.682729 1.381003 2.119269 0.000000 15 H 2.499046 2.129625 3.067021 1.064877 0.000000 16 H 3.749249 2.147549 2.462093 1.072184 1.825809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399532 0.143776 -0.249915 2 1 0 1.962011 0.208640 -1.164502 3 6 0 1.148232 -1.103388 0.286725 4 1 0 0.641973 -1.203337 1.218638 5 6 0 0.885222 1.304622 0.294871 6 1 0 0.367954 1.282810 1.226006 7 1 0 1.095069 2.266277 -0.130200 8 1 0 1.556846 -1.994425 -0.147790 9 1 0 -1.564194 1.994595 0.135567 10 6 0 -1.147198 1.103096 -0.289876 11 1 0 -0.627782 1.200573 -1.214599 12 6 0 -1.405618 -0.143801 0.246184 13 1 0 -1.982722 -0.206538 1.151689 14 6 0 -0.881432 -1.304325 -0.288215 15 1 0 -0.346632 -1.282601 -1.208802 16 1 0 -1.094960 -2.265870 0.135358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6215720 3.9448307 2.4168573 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 231.6927182900 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) = -231.577988328 A.U. after 13 cycles Convg = 0.1139D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001422066 -0.034189531 0.000506861 2 1 0.000081614 0.001775323 0.000038125 3 6 -0.007947845 0.013147652 -0.010450655 4 1 0.002726078 -0.028314770 0.002461137 5 6 0.007373916 0.013510754 -0.009629150 6 1 -0.002998513 -0.028212332 0.002651930 7 1 -0.000010604 -0.003516058 0.000098478 8 1 0.000024951 -0.002884225 0.000111557 9 1 -0.000068296 0.002568943 -0.000071258 10 6 0.008160322 -0.014043352 0.009551860 11 1 -0.002863008 0.028799026 -0.002335426 12 6 0.000058581 0.032365194 0.000013979 13 1 -0.000008851 -0.001814668 -0.000046284 14 6 -0.006413267 -0.012938806 0.009633483 15 1 0.003312651 0.030306224 -0.002458148 16 1 -0.000005662 0.003440626 -0.000076487 ------------------------------------------------------------------- Cartesian Forces: Max 0.034189531 RMS 0.012077260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018066935 RMS 0.006355857 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.10187 0.01011 0.01203 0.01646 0.01734 Eigenvalues --- 0.02248 0.02429 0.02506 0.02972 0.03180 Eigenvalues --- 0.03296 0.04306 0.05437 0.05677 0.08309 Eigenvalues --- 0.08751 0.11659 0.12285 0.12354 0.12403 Eigenvalues --- 0.12409 0.13448 0.13749 0.14218 0.16011 Eigenvalues --- 0.18111 0.20117 0.22453 0.29719 0.39167 Eigenvalues --- 0.39178 0.39873 0.39907 0.40018 0.40198 Eigenvalues --- 0.40270 0.40345 0.40384 0.40399 0.48457 Eigenvalues --- 0.50072 0.557451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00005 -0.16571 0.16754 -0.10827 0.10727 R6 R7 R8 R9 R10 1 0.01234 0.00286 0.54911 -0.08904 0.10715 R11 R12 R13 R14 R15 1 -0.09162 -0.01154 -0.00269 -0.54379 0.09326 R16 R17 R18 R19 R20 1 0.08415 -0.10571 -0.00286 -0.01212 0.16486 R21 R22 R23 R24 A1 1 -0.00012 -0.16729 0.01269 0.00276 0.02227 A2 A3 A4 A5 A6 1 -0.02730 0.00526 -0.01387 0.02269 0.01484 A7 A8 A9 A10 A11 1 0.01454 -0.02536 -0.01406 -0.01639 -0.02249 A12 A13 A14 A15 A16 1 0.01544 -0.02219 -0.00596 0.02778 -0.01663 A17 A18 D1 D2 D3 1 0.02576 0.01485 0.14374 -0.06793 0.14637 D4 D5 D6 D7 D8 1 -0.06531 0.14697 -0.07167 0.14235 -0.07629 D9 D10 D11 D12 D13 1 -0.06444 -0.05949 0.14179 0.14673 0.14258 D14 D15 D16 1 -0.07739 0.14953 -0.07044 RFO step: Lambda0=1.730370234D-06 Lambda=-3.78938414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.03805445 RMS(Int)= 0.00114884 Iteration 2 RMS(Cart)= 0.00091119 RMS(Int)= 0.00045423 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00045423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 0.00018 0.00000 -0.00041 -0.00041 2.03230 R2 2.60930 -0.00626 0.00000 -0.00203 -0.00220 2.60709 R3 2.61088 -0.00644 0.00000 -0.00186 -0.00205 2.60883 R4 4.68920 0.00363 0.00000 0.04939 0.04979 4.73899 R5 4.63006 0.00653 0.00000 0.05985 0.06023 4.69030 R6 2.01302 -0.00362 0.00000 -0.00179 -0.00177 2.01125 R7 2.02625 0.00006 0.00000 0.00027 0.00027 2.02653 R8 4.00447 -0.00901 0.00000 -0.06279 -0.06319 3.94128 R9 4.01020 0.01801 0.00000 0.09409 0.09392 4.10412 R10 4.72844 0.00294 0.00000 0.04536 0.04572 4.77416 R11 4.05370 0.01802 0.00000 0.09124 0.09114 4.14485 R12 2.01329 -0.00339 0.00000 -0.00176 -0.00174 2.01155 R13 2.02607 0.00006 0.00000 0.00031 0.00031 2.02638 R14 4.01462 -0.00907 0.00000 -0.06715 -0.06758 3.94704 R15 4.04353 0.01807 0.00000 0.09136 0.09123 4.13476 R16 4.06440 0.01638 0.00000 0.08565 0.08553 4.14993 R17 4.68287 0.00562 0.00000 0.05441 0.05478 4.73765 R18 2.02621 0.00011 0.00000 0.00029 0.00029 2.02649 R19 2.01272 -0.00363 0.00000 -0.00174 -0.00171 2.01100 R20 2.61090 -0.00677 0.00000 -0.00185 -0.00205 2.60885 R21 2.03260 0.00016 0.00000 -0.00043 -0.00043 2.03216 R22 2.60972 -0.00556 0.00000 -0.00200 -0.00219 2.60753 R23 2.01233 -0.00348 0.00000 -0.00201 -0.00197 2.01036 R24 2.02613 0.00005 0.00000 0.00027 0.00027 2.02640 A1 2.07155 0.00184 0.00000 0.00658 0.00647 2.07802 A2 2.07060 0.00195 0.00000 0.00652 0.00641 2.07701 A3 2.13874 -0.00416 0.00000 -0.01580 -0.01638 2.12237 A4 2.10743 0.00006 0.00000 -0.00740 -0.00847 2.09897 A5 2.12202 -0.00064 0.00000 0.00026 -0.00050 2.12152 A6 2.04615 -0.00053 0.00000 -0.00179 -0.00257 2.04359 A7 2.10384 -0.00069 0.00000 -0.00748 -0.00857 2.09527 A8 2.12284 -0.00026 0.00000 0.00014 -0.00063 2.12221 A9 2.04868 -0.00015 0.00000 -0.00176 -0.00254 2.04614 A10 2.04661 -0.00042 0.00000 -0.00191 -0.00268 2.04393 A11 2.12196 -0.00048 0.00000 0.00039 -0.00037 2.12159 A12 2.10676 -0.00017 0.00000 -0.00763 -0.00874 2.09802 A13 2.07103 0.00201 0.00000 0.00685 0.00675 2.07778 A14 2.13799 -0.00433 0.00000 -0.01599 -0.01660 2.12139 A15 2.07192 0.00195 0.00000 0.00649 0.00640 2.07831 A16 2.10367 -0.00089 0.00000 -0.00732 -0.00839 2.09528 A17 2.12371 -0.00016 0.00000 0.00031 -0.00042 2.12329 A18 2.04861 0.00003 0.00000 -0.00158 -0.00233 2.04628 D1 3.08160 -0.00443 0.00000 -0.03480 -0.03463 3.04697 D2 0.07566 0.00542 0.00000 0.04478 0.04461 0.12027 D3 -0.13377 -0.01034 0.00000 -0.07782 -0.07744 -0.21121 D4 -3.13971 -0.00049 0.00000 0.00177 0.00180 -3.13791 D5 -3.08474 0.00370 0.00000 0.03388 0.03371 -3.05102 D6 -0.08083 -0.00598 0.00000 -0.04588 -0.04571 -0.12654 D7 0.13060 0.00961 0.00000 0.07687 0.07649 0.20709 D8 3.13450 -0.00007 0.00000 -0.00289 -0.00293 3.13157 D9 -0.07594 -0.00513 0.00000 -0.04479 -0.04462 -0.12056 D10 3.13872 0.00074 0.00000 -0.00206 -0.00209 3.13663 D11 -3.07950 0.00427 0.00000 0.03533 0.03515 -3.04436 D12 0.13515 0.01014 0.00000 0.07806 0.07768 0.21283 D13 -0.12609 -0.00928 0.00000 -0.07574 -0.07541 -0.20150 D14 -3.13571 0.00003 0.00000 0.00281 0.00284 -3.13287 D15 3.08860 -0.00341 0.00000 -0.03301 -0.03288 3.05573 D16 0.07898 0.00590 0.00000 0.04554 0.04537 0.12436 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.006356 0.000300 NO Maximum Displacement 0.103605 0.001800 NO RMS Displacement 0.038247 0.001200 NO Predicted change in Energy=-1.276516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006848 0.033729 -0.063591 2 1 0 -0.006066 0.147606 1.005811 3 6 0 1.196531 0.032512 -0.738286 4 1 0 1.225061 -0.164595 -1.783795 5 6 0 -1.212890 0.029245 -0.735392 6 1 0 -1.239503 -0.164671 -1.781710 7 1 0 -2.148107 0.021041 -0.210835 8 1 0 2.132941 0.032631 -0.215637 9 1 0 -2.167491 2.011591 -1.942244 10 6 0 -1.229722 2.001721 -1.422166 11 1 0 -1.254268 2.186905 -0.374512 12 6 0 -0.027282 2.006571 -2.100408 13 1 0 -0.031386 1.907448 -3.171197 14 6 0 1.179239 1.999704 -1.430908 15 1 0 1.207444 2.174862 -0.381969 16 1 0 2.114214 2.011419 -1.955857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075448 0.000000 3 C 1.379614 2.121640 0.000000 4 H 2.125097 3.065134 1.064310 0.000000 5 C 1.380534 2.121844 2.409425 2.660889 0.000000 6 H 2.123849 3.064173 2.657419 2.464565 1.064469 7 H 2.146353 2.466695 3.385992 3.726517 1.072315 8 H 2.145185 2.465868 1.072393 1.822709 3.385963 9 H 3.479892 4.103318 4.084472 4.033646 2.509472 10 C 2.685915 3.290919 3.198778 3.293883 2.088685 11 H 2.507767 2.760804 3.283315 3.696310 2.188023 12 C 2.835692 3.620055 2.692583 2.526375 2.679320 13 H 3.628862 4.532668 3.307903 2.792294 3.294958 14 C 2.672343 3.282196 2.085634 2.193358 3.176277 15 H 2.481999 2.740129 2.171806 2.727359 3.253705 16 H 3.462778 4.091559 2.498138 2.356955 4.060563 6 7 8 9 10 6 H 0.000000 7 H 1.824199 0.000000 8 H 3.723559 4.281067 0.000000 9 H 2.371297 2.638265 5.038965 0.000000 10 C 2.196047 2.496767 4.079281 1.072375 0.000000 11 H 2.740499 2.348767 4.017378 1.822771 1.064178 12 C 2.507059 3.465648 3.480714 2.146051 1.380543 13 H 2.771984 4.099120 4.115166 2.466600 2.122264 14 C 3.264643 4.058931 2.501161 3.385588 2.408978 15 H 3.663364 3.990984 2.339522 3.721733 2.655517 16 H 4.001639 5.017378 2.635207 4.281726 3.386271 11 12 13 14 15 11 H 0.000000 12 C 2.125260 0.000000 13 H 3.065123 1.075375 0.000000 14 C 2.659506 1.379844 2.121964 0.000000 15 H 2.461753 2.122711 3.063658 1.063836 0.000000 16 H 3.725334 2.146374 2.468089 1.072327 1.823750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384069 0.137162 -0.262798 2 1 0 1.905907 0.194216 -1.201424 3 6 0 1.124164 -1.101971 0.285228 4 1 0 0.686700 -1.179654 1.252361 5 6 0 0.874971 1.294525 0.291464 6 1 0 0.428650 1.271358 1.257567 7 1 0 1.084508 2.258313 -0.129326 8 1 0 1.522771 -2.000236 -0.144026 9 1 0 -1.527932 2.000665 0.133759 10 6 0 -1.122549 1.101730 -0.287629 11 1 0 -0.673755 1.176590 -1.249634 12 6 0 -1.389516 -0.137206 0.259789 13 1 0 -1.924478 -0.192287 1.191031 14 6 0 -0.872474 -1.294233 -0.286038 15 1 0 -0.409252 -1.270904 -1.243445 16 1 0 -1.085112 -2.258101 0.133043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6356420 4.0288347 2.4670924 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 232.7366393977 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) = -231.590440337 A.U. after 12 cycles Convg = 0.8500D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004511 -0.032375584 0.002338607 2 1 0.000074494 0.001573599 -0.000087043 3 6 -0.005258883 0.013057529 -0.008256568 4 1 0.003062118 -0.024248040 0.001384999 5 6 0.004832731 0.013635924 -0.007716072 6 1 -0.003324601 -0.024300646 0.001537073 7 1 -0.000140783 -0.003389250 0.000097686 8 1 0.000155662 -0.002974034 0.000134429 9 1 -0.000182072 0.002765384 -0.000100812 10 6 0.005346623 -0.014042704 0.007638361 11 1 -0.003212989 0.024703981 -0.001301861 12 6 0.000136329 0.030866001 -0.001919131 13 1 -0.000019338 -0.001603879 0.000078399 14 6 -0.004175786 -0.013079467 0.007541873 15 1 0.003583001 0.026098839 -0.001291597 16 1 0.000128003 0.003312348 -0.000078343 ------------------------------------------------------------------- Cartesian Forces: Max 0.032375584 RMS 0.010840760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013875132 RMS 0.005114765 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.10174 0.01202 0.01379 0.01644 0.01732 Eigenvalues --- 0.02233 0.02428 0.02490 0.02971 0.03172 Eigenvalues --- 0.03282 0.04545 0.05424 0.05660 0.08584 Eigenvalues --- 0.08777 0.11556 0.12302 0.12353 0.12393 Eigenvalues --- 0.12402 0.13436 0.13853 0.14173 0.15969 Eigenvalues --- 0.18056 0.20082 0.22469 0.29702 0.39166 Eigenvalues --- 0.39177 0.39455 0.39750 0.39824 0.40207 Eigenvalues --- 0.40252 0.40342 0.40353 0.40396 0.48455 Eigenvalues --- 0.50265 0.557401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00005 -0.16528 0.16706 -0.10759 0.10726 R6 R7 R8 R9 R10 1 0.01233 0.00284 0.54967 -0.08895 0.10700 R11 R12 R13 R14 R15 1 -0.09134 -0.01157 -0.00268 -0.54530 0.09387 R16 R17 R18 R19 R20 1 0.08480 -0.10511 -0.00285 -0.01212 0.16435 R21 R22 R23 R24 A1 1 -0.00013 -0.16690 0.01271 0.00275 0.02238 A2 A3 A4 A5 A6 1 -0.02727 0.00525 -0.00910 0.02715 0.01937 A7 A8 A9 A10 A11 1 0.00948 -0.03001 -0.01881 -0.02082 -0.02683 A12 A13 A14 A15 A16 1 0.01060 -0.02223 -0.00624 0.02784 -0.01182 A17 A18 D1 D2 D3 1 0.03040 0.01956 0.14298 -0.06704 0.14484 D4 D5 D6 D7 D8 1 -0.06518 0.14647 -0.07114 0.14139 -0.07622 D9 D10 D11 D12 D13 1 -0.06395 -0.05942 0.14130 0.14582 0.14095 D14 D15 D16 1 -0.07729 0.14871 -0.06953 RFO step: Lambda0=2.548018176D-07 Lambda=-2.88347201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02944823 RMS(Int)= 0.00096606 Iteration 2 RMS(Cart)= 0.00072503 RMS(Int)= 0.00048705 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00048705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 0.00008 0.00000 -0.00052 -0.00052 2.03179 R2 2.60709 -0.00345 0.00000 0.00074 0.00058 2.60767 R3 2.60883 -0.00354 0.00000 0.00074 0.00057 2.60940 R4 4.73899 0.00474 0.00000 0.06621 0.06658 4.80557 R5 4.69030 0.00688 0.00000 0.07486 0.07522 4.76552 R6 2.01125 -0.00167 0.00000 0.00114 0.00114 2.01239 R7 2.02653 0.00020 0.00000 0.00069 0.00069 2.02722 R8 3.94128 -0.00675 0.00000 -0.04954 -0.04993 3.89135 R9 4.10412 0.01388 0.00000 0.08412 0.08396 4.18808 R10 4.77416 0.00410 0.00000 0.06114 0.06148 4.83564 R11 4.14485 0.01372 0.00000 0.07974 0.07965 4.22450 R12 2.01155 -0.00154 0.00000 0.00107 0.00109 2.01264 R13 2.02638 0.00020 0.00000 0.00075 0.00075 2.02713 R14 3.94704 -0.00694 0.00000 -0.05243 -0.05283 3.89421 R15 4.13476 0.01374 0.00000 0.07946 0.07933 4.21410 R16 4.14993 0.01253 0.00000 0.07506 0.07494 4.22487 R17 4.73765 0.00608 0.00000 0.06921 0.06956 4.80721 R18 2.02649 0.00023 0.00000 0.00071 0.00071 2.02720 R19 2.01100 -0.00169 0.00000 0.00119 0.00120 2.01221 R20 2.60885 -0.00374 0.00000 0.00073 0.00055 2.60940 R21 2.03216 0.00007 0.00000 -0.00051 -0.00051 2.03165 R22 2.60753 -0.00300 0.00000 0.00072 0.00055 2.60808 R23 2.01036 -0.00158 0.00000 0.00099 0.00103 2.01138 R24 2.02640 0.00019 0.00000 0.00069 0.00069 2.02710 A1 2.07802 0.00138 0.00000 0.00406 0.00389 2.08192 A2 2.07701 0.00148 0.00000 0.00403 0.00387 2.08088 A3 2.12237 -0.00338 0.00000 -0.01269 -0.01328 2.10909 A4 2.09897 -0.00053 0.00000 -0.00809 -0.00920 2.08977 A5 2.12152 -0.00059 0.00000 -0.00289 -0.00373 2.11779 A6 2.04359 -0.00052 0.00000 -0.00380 -0.00469 2.03890 A7 2.09527 -0.00098 0.00000 -0.00755 -0.00867 2.08660 A8 2.12221 -0.00035 0.00000 -0.00326 -0.00411 2.11810 A9 2.04614 -0.00031 0.00000 -0.00418 -0.00506 2.04108 A10 2.04393 -0.00043 0.00000 -0.00391 -0.00479 2.03914 A11 2.12159 -0.00047 0.00000 -0.00286 -0.00370 2.11789 A12 2.09802 -0.00070 0.00000 -0.00825 -0.00939 2.08863 A13 2.07778 0.00151 0.00000 0.00431 0.00415 2.08193 A14 2.12139 -0.00350 0.00000 -0.01277 -0.01339 2.10801 A15 2.07831 0.00148 0.00000 0.00391 0.00376 2.08208 A16 2.09528 -0.00112 0.00000 -0.00737 -0.00851 2.08678 A17 2.12329 -0.00026 0.00000 -0.00306 -0.00389 2.11940 A18 2.04628 -0.00016 0.00000 -0.00400 -0.00487 2.04141 D1 3.04697 -0.00405 0.00000 -0.03541 -0.03520 3.01177 D2 0.12027 0.00509 0.00000 0.04710 0.04689 0.16716 D3 -0.21121 -0.00918 0.00000 -0.08128 -0.08086 -0.29207 D4 -3.13791 -0.00004 0.00000 0.00123 0.00123 -3.13668 D5 -3.05102 0.00356 0.00000 0.03504 0.03485 -3.01618 D6 -0.12654 -0.00546 0.00000 -0.04756 -0.04735 -0.17389 D7 0.20709 0.00870 0.00000 0.08088 0.08048 0.28757 D8 3.13157 -0.00033 0.00000 -0.00173 -0.00172 3.12985 D9 -0.12056 -0.00490 0.00000 -0.04728 -0.04708 -0.16764 D10 3.13663 0.00021 0.00000 -0.00154 -0.00153 3.13510 D11 -3.04436 0.00394 0.00000 0.03542 0.03520 -3.00916 D12 0.21283 0.00905 0.00000 0.08116 0.08075 0.29358 D13 -0.20150 -0.00847 0.00000 -0.08065 -0.08028 -0.28177 D14 -3.13287 0.00028 0.00000 0.00157 0.00157 -3.13130 D15 3.05573 -0.00336 0.00000 -0.03492 -0.03475 3.02098 D16 0.12436 0.00540 0.00000 0.04730 0.04710 0.17145 Item Value Threshold Converged? Maximum Force 0.013875 0.000450 NO RMS Force 0.005115 0.000300 NO Maximum Displacement 0.094090 0.001800 NO RMS Displacement 0.029554 0.001200 NO Predicted change in Energy=-1.020234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007899 0.029949 -0.072831 2 1 0 -0.006593 0.166507 0.993635 3 6 0 1.190826 0.041475 -0.756279 4 1 0 1.211438 -0.210273 -1.790801 5 6 0 -1.210127 0.037510 -0.752020 6 1 0 -1.230049 -0.210809 -1.787520 7 1 0 -2.146684 0.017909 -0.229351 8 1 0 2.129386 0.031223 -0.236842 9 1 0 -2.163710 2.010437 -1.922459 10 6 0 -1.224112 1.991946 -1.405156 11 1 0 -1.241374 2.234043 -0.368372 12 6 0 -0.025919 2.009341 -2.091258 13 1 0 -0.029554 1.885335 -3.159179 14 6 0 1.176283 1.992904 -1.413606 15 1 0 1.196873 2.224652 -0.374967 16 1 0 2.113081 2.015570 -1.935688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075175 0.000000 3 C 1.379919 2.124064 0.000000 4 H 2.120356 3.062458 1.064911 0.000000 5 C 1.380836 2.124252 2.400961 2.646590 0.000000 6 H 2.119380 3.061705 2.643434 2.441490 1.065044 7 H 2.144538 2.469365 3.378932 3.710414 1.072709 8 H 2.143570 2.468762 1.072760 1.820916 3.379023 9 H 3.462799 4.069010 4.060751 4.042340 2.484289 10 C 2.665276 3.250966 3.171325 3.306114 2.060729 11 H 2.542998 2.766668 3.297487 3.743564 2.230005 12 C 2.827077 3.593463 2.671167 2.558908 2.661583 13 H 3.601176 4.494526 3.265436 2.793580 3.256167 14 C 2.655778 3.244955 2.059214 2.235508 3.155347 15 H 2.521802 2.749066 2.216235 2.816674 3.274052 16 H 3.451302 4.061156 2.477622 2.405895 4.044442 6 7 8 9 10 6 H 0.000000 7 H 1.822202 0.000000 8 H 3.707963 4.276097 0.000000 9 H 2.413269 2.614780 5.018891 0.000000 10 C 2.235703 2.475981 4.056518 1.072749 0.000000 11 H 2.826909 2.397950 4.028863 1.820959 1.064814 12 C 2.543866 3.454004 3.463690 2.144445 1.380834 13 H 2.777852 4.068589 4.079069 2.469768 2.124836 14 C 3.284296 4.042917 2.478179 3.378579 2.400410 15 H 3.717086 4.008777 2.387423 3.705960 2.641327 16 H 4.019358 5.004781 2.612274 4.276815 3.379183 11 12 13 14 15 11 H 0.000000 12 C 2.120414 0.000000 13 H 3.062467 1.075102 0.000000 14 C 2.644943 1.380135 2.124296 0.000000 15 H 2.438274 2.118309 3.061224 1.064379 0.000000 16 H 3.708986 2.144659 2.470784 1.072695 1.821812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380166 0.116577 -0.271638 2 1 0 1.870104 0.161777 -1.227628 3 6 0 1.093027 -1.114295 0.282153 4 1 0 0.717617 -1.171227 1.277071 5 6 0 0.882297 1.277397 0.286334 6 1 0 0.499868 1.260531 1.280206 7 1 0 1.108951 2.239243 -0.131021 8 1 0 1.479182 -2.020782 -0.142087 9 1 0 -1.483166 2.021163 0.134394 10 6 0 -1.091362 1.114129 -0.283420 11 1 0 -0.706453 1.168550 -1.274739 12 6 0 -1.384861 -0.116780 0.269231 13 1 0 -1.886130 -0.160655 1.219310 14 6 0 -0.880579 -1.277008 -0.282441 15 1 0 -0.482719 -1.259432 -1.269509 16 1 0 -1.109395 -2.239287 0.132691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6455587 4.0763413 2.4976244 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 233.2873019632 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) = -231.600436933 A.U. after 12 cycles Convg = 0.7941D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703460 -0.028312815 0.002806211 2 1 0.000064696 0.001322157 -0.000093265 3 6 -0.003422219 0.011419303 -0.006254935 4 1 0.003263106 -0.019691230 0.000938403 5 6 0.003131397 0.012021636 -0.005907386 6 1 -0.003479611 -0.019860837 0.001069555 7 1 -0.000239166 -0.002862937 0.000005270 8 1 0.000248120 -0.002630822 0.000062456 9 1 -0.000265013 0.002480202 -0.000035362 10 6 0.003450469 -0.012320670 0.005891621 11 1 -0.003418361 0.020119474 -0.000911818 12 6 0.000150237 0.027098660 -0.002500396 13 1 -0.000026839 -0.001346187 0.000086854 14 6 -0.002666677 -0.011587259 0.005672142 15 1 0.003684262 0.021339025 -0.000826355 16 1 0.000229059 0.002812299 -0.000002997 ------------------------------------------------------------------- Cartesian Forces: Max 0.028312815 RMS 0.009151417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010238557 RMS 0.003993883 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.10155 0.01202 0.01621 0.01643 0.01729 Eigenvalues --- 0.02246 0.02426 0.02487 0.02970 0.03161 Eigenvalues --- 0.03260 0.04698 0.05402 0.05633 0.08656 Eigenvalues --- 0.08870 0.11403 0.12285 0.12351 0.12377 Eigenvalues --- 0.12394 0.13407 0.13792 0.14088 0.15906 Eigenvalues --- 0.17973 0.20052 0.22475 0.29674 0.38998 Eigenvalues --- 0.39166 0.39176 0.39459 0.39711 0.40154 Eigenvalues --- 0.40245 0.40333 0.40346 0.40394 0.48451 Eigenvalues --- 0.50483 0.557271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00004 -0.16524 0.16688 -0.10735 0.10790 R6 R7 R8 R9 R10 1 0.01234 0.00283 0.54921 -0.08838 0.10754 R11 R12 R13 R14 R15 1 -0.09079 -0.01159 -0.00268 -0.54597 0.09424 R16 R17 R18 R19 R20 1 0.08527 -0.10490 -0.00284 -0.01213 0.16415 R21 R22 R23 R24 A1 1 -0.00013 -0.16688 0.01273 0.00273 0.02254 A2 A3 A4 A5 A6 1 -0.02718 0.00513 -0.00453 0.03196 0.02438 A7 A8 A9 A10 A11 1 0.00444 -0.03500 -0.02401 -0.02570 -0.03151 A12 A13 A14 A15 A16 1 0.00581 -0.02224 -0.00657 0.02788 -0.00709 A17 A18 D1 D2 D3 1 0.03540 0.02476 0.14251 -0.06581 0.14346 D4 D5 D6 D7 D8 1 -0.06486 0.14639 -0.07044 0.14089 -0.07594 D9 D10 D11 D12 D13 1 -0.06328 -0.05916 0.14134 0.14546 0.13959 D14 D15 D16 1 -0.07696 0.14828 -0.06827 RFO step: Lambda0=9.544500822D-09 Lambda=-2.08618138D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.02404429 RMS(Int)= 0.00079326 Iteration 2 RMS(Cart)= 0.00058678 RMS(Int)= 0.00045256 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00045256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03179 0.00008 0.00000 -0.00032 -0.00032 2.03146 R2 2.60767 -0.00150 0.00000 0.00296 0.00285 2.61052 R3 2.60940 -0.00156 0.00000 0.00267 0.00256 2.61196 R4 4.80557 0.00513 0.00000 0.08017 0.08044 4.88601 R5 4.76552 0.00668 0.00000 0.08782 0.08808 4.85360 R6 2.01239 -0.00062 0.00000 0.00265 0.00264 2.01503 R7 2.02722 0.00027 0.00000 0.00111 0.00111 2.02834 R8 3.89135 -0.00502 0.00000 -0.03997 -0.04025 3.85110 R9 4.18808 0.01024 0.00000 0.07616 0.07604 4.26412 R10 4.83564 0.00460 0.00000 0.07443 0.07467 4.91031 R11 4.22450 0.00999 0.00000 0.07035 0.07029 4.29479 R12 2.01264 -0.00057 0.00000 0.00251 0.00252 2.01516 R13 2.02713 0.00026 0.00000 0.00115 0.00115 2.02828 R14 3.89421 -0.00528 0.00000 -0.04124 -0.04152 3.85270 R15 4.21410 0.01003 0.00000 0.07049 0.07040 4.28450 R16 4.22487 0.00921 0.00000 0.06723 0.06715 4.29202 R17 4.80721 0.00599 0.00000 0.08154 0.08178 4.88899 R18 2.02720 0.00029 0.00000 0.00113 0.00113 2.02833 R19 2.01221 -0.00066 0.00000 0.00265 0.00265 2.01486 R20 2.60940 -0.00164 0.00000 0.00266 0.00254 2.61194 R21 2.03165 0.00007 0.00000 -0.00031 -0.00031 2.03134 R22 2.60808 -0.00122 0.00000 0.00292 0.00280 2.61088 R23 2.01138 -0.00055 0.00000 0.00257 0.00259 2.01397 R24 2.02710 0.00026 0.00000 0.00111 0.00111 2.02821 A1 2.08192 0.00077 0.00000 0.00052 0.00029 2.08221 A2 2.08088 0.00086 0.00000 0.00069 0.00046 2.08134 A3 2.10909 -0.00223 0.00000 -0.00778 -0.00828 2.10081 A4 2.08977 -0.00065 0.00000 -0.00641 -0.00740 2.08236 A5 2.11779 -0.00058 0.00000 -0.00636 -0.00719 2.11060 A6 2.03890 -0.00066 0.00000 -0.00727 -0.00816 2.03074 A7 2.08660 -0.00091 0.00000 -0.00573 -0.00672 2.07988 A8 2.11810 -0.00042 0.00000 -0.00657 -0.00739 2.11071 A9 2.04108 -0.00057 0.00000 -0.00784 -0.00871 2.03236 A10 2.03914 -0.00060 0.00000 -0.00739 -0.00826 2.03088 A11 2.11789 -0.00051 0.00000 -0.00634 -0.00715 2.11074 A12 2.08863 -0.00076 0.00000 -0.00639 -0.00739 2.08124 A13 2.08193 0.00086 0.00000 0.00077 0.00055 2.08248 A14 2.10801 -0.00232 0.00000 -0.00777 -0.00830 2.09971 A15 2.08208 0.00086 0.00000 0.00046 0.00025 2.08232 A16 2.08678 -0.00103 0.00000 -0.00569 -0.00671 2.08006 A17 2.11940 -0.00035 0.00000 -0.00652 -0.00735 2.11205 A18 2.04141 -0.00043 0.00000 -0.00761 -0.00850 2.03292 D1 3.01177 -0.00329 0.00000 -0.03426 -0.03405 2.97772 D2 0.16716 0.00428 0.00000 0.04603 0.04581 0.21297 D3 -0.29207 -0.00746 0.00000 -0.08100 -0.08062 -0.37269 D4 -3.13668 0.00011 0.00000 -0.00071 -0.00077 -3.13745 D5 -3.01618 0.00301 0.00000 0.03434 0.03415 -2.98203 D6 -0.17389 -0.00449 0.00000 -0.04552 -0.04531 -0.21920 D7 0.28757 0.00717 0.00000 0.08106 0.08071 0.36828 D8 3.12985 -0.00032 0.00000 0.00120 0.00126 3.13111 D9 -0.16764 -0.00415 0.00000 -0.04592 -0.04572 -0.21335 D10 3.13510 0.00001 0.00000 0.00088 0.00094 3.13604 D11 -3.00916 0.00323 0.00000 0.03378 0.03358 -2.97558 D12 0.29358 0.00738 0.00000 0.08059 0.08023 0.37382 D13 -0.28177 -0.00702 0.00000 -0.08167 -0.08134 -0.36311 D14 -3.13130 0.00030 0.00000 -0.00101 -0.00107 -3.13237 D15 3.02098 -0.00286 0.00000 -0.03489 -0.03471 2.98627 D16 0.17145 0.00446 0.00000 0.04577 0.04556 0.21701 Item Value Threshold Converged? Maximum Force 0.010239 0.000450 NO RMS Force 0.003994 0.000300 NO Maximum Displacement 0.085766 0.001800 NO RMS Displacement 0.024141 0.001200 NO Predicted change in Energy=-7.822543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008584 0.020556 -0.080961 2 1 0 -0.006621 0.174640 0.982940 3 6 0 1.188155 0.048918 -0.770415 4 1 0 1.208431 -0.251001 -1.793472 5 6 0 -1.209611 0.044330 -0.764639 6 1 0 -1.230656 -0.252287 -1.788715 7 1 0 -2.144659 0.012994 -0.238600 8 1 0 2.125982 0.026999 -0.248801 9 1 0 -2.159977 2.012402 -1.912403 10 6 0 -1.221531 1.984055 -1.392222 11 1 0 -1.239517 2.276244 -0.366981 12 6 0 -0.024871 2.017676 -2.083086 13 1 0 -0.027896 1.873846 -3.148354 14 6 0 1.175634 1.987130 -1.399919 15 1 0 1.196205 2.270037 -0.372610 16 1 0 2.111385 2.021180 -1.924457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075003 0.000000 3 C 1.381425 2.125453 0.000000 4 H 2.118387 3.060390 1.066307 0.000000 5 C 1.382189 2.125606 2.397777 2.644360 0.000000 6 H 2.117623 3.059837 2.641648 2.439091 1.066375 7 H 2.141897 2.467690 3.375169 3.705473 1.073319 8 H 2.141164 2.467180 1.073350 1.818019 3.375288 9 H 3.456895 4.049361 4.045911 4.059964 2.468576 10 C 2.654426 3.223567 3.152457 3.325837 2.038759 11 H 2.585563 2.785509 3.319236 3.796616 2.267260 12 C 2.827942 3.577377 2.659049 2.598423 2.652547 13 H 3.583847 4.467140 3.234770 2.806988 3.228881 14 C 2.647534 3.218830 2.037915 2.272705 3.141249 15 H 2.568413 2.770379 2.256476 2.893895 3.300820 16 H 3.448948 4.043342 2.464546 2.448528 4.035112 6 7 8 9 10 6 H 0.000000 7 H 1.818965 0.000000 8 H 3.703559 4.270676 0.000000 9 H 2.451072 2.607581 5.007878 0.000000 10 C 2.271237 2.463349 4.042688 1.073346 0.000000 11 H 2.900841 2.440914 4.049648 1.818018 1.066216 12 C 2.587142 3.451721 3.457392 2.141924 1.382179 13 H 2.795655 4.050940 4.056777 2.468307 2.126243 14 C 3.310043 4.033636 2.463808 3.374845 2.397179 15 H 3.775861 4.034052 2.431262 3.701526 2.639478 16 H 4.044294 4.998883 2.604764 4.271388 3.375349 11 12 13 14 15 11 H 0.000000 12 C 2.118310 0.000000 13 H 3.060389 1.074938 0.000000 14 C 2.642631 1.381616 2.125639 0.000000 15 H 2.435736 2.116705 3.059435 1.065749 0.000000 16 H 3.703962 2.142140 2.469040 1.073280 1.818711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381748 0.092505 -0.276859 2 1 0 1.844667 0.125936 -1.246508 3 6 0 1.062158 -1.131603 0.277901 4 1 0 0.744369 -1.176896 1.294743 5 6 0 0.895732 1.260391 0.280166 6 1 0 0.571653 1.256073 1.296094 7 1 0 1.146019 2.216835 -0.137667 8 1 0 1.437654 -2.043865 -0.145019 9 1 0 -1.440959 2.044058 0.140141 10 6 0 -1.060887 1.131498 -0.278013 11 1 0 -0.735315 1.175055 -1.292371 12 6 0 -1.385623 -0.092900 0.274993 13 1 0 -1.857875 -0.125935 1.240072 14 6 0 -0.894317 -1.259887 -0.277838 15 1 0 -0.557116 -1.254152 -1.288820 16 1 0 -1.145969 -2.217131 0.137236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6457536 4.1017569 2.5129907 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 233.4646506794 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) = -231.608141401 A.U. after 11 cycles Convg = 0.4839D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510946 -0.022983471 0.002502858 2 1 0.000049279 0.000995113 -0.000035005 3 6 -0.002281885 0.008963312 -0.004323125 4 1 0.003100450 -0.015038278 0.000656298 5 6 0.002127260 0.009400754 -0.004092724 6 1 -0.003267223 -0.015269053 0.000759455 7 1 -0.000287511 -0.002105442 -0.000094884 8 1 0.000290934 -0.002015040 -0.000037343 9 1 -0.000300152 0.001890789 0.000058004 10 6 0.002298500 -0.009619789 0.004118819 11 1 -0.003243407 0.015423916 -0.000664125 12 6 0.000122152 0.022041583 -0.002297491 13 1 -0.000030778 -0.001013698 0.000032113 14 6 -0.001784916 -0.009188582 0.003884935 15 1 0.003434962 0.016419923 -0.000550186 16 1 0.000283281 0.002097963 0.000082400 ------------------------------------------------------------------- Cartesian Forces: Max 0.022983471 RMS 0.007198506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007139179 RMS 0.002980217 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.10131 0.01201 0.01640 0.01720 0.01732 Eigenvalues --- 0.02292 0.02424 0.02496 0.02968 0.03145 Eigenvalues --- 0.03231 0.04804 0.05373 0.05599 0.08646 Eigenvalues --- 0.08882 0.11212 0.12262 0.12346 0.12360 Eigenvalues --- 0.12382 0.13374 0.13709 0.13972 0.15827 Eigenvalues --- 0.17854 0.20024 0.22484 0.29635 0.38556 Eigenvalues --- 0.39126 0.39164 0.39183 0.39617 0.40085 Eigenvalues --- 0.40242 0.40326 0.40344 0.40392 0.48445 Eigenvalues --- 0.50619 0.557021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 -0.16559 0.16709 -0.10778 0.10904 R6 R7 R8 R9 R10 1 0.01236 0.00281 0.54788 -0.08764 0.10867 R11 R12 R13 R14 R15 1 -0.09027 -0.01160 -0.00267 -0.54537 0.09402 R16 R17 R18 R19 R20 1 0.08521 -0.10532 -0.00283 -0.01211 0.16436 R21 R22 R23 R24 A1 1 -0.00014 -0.16723 0.01273 0.00271 0.02262 A2 A3 A4 A5 A6 1 -0.02705 0.00504 -0.00033 0.03677 0.02956 A7 A8 A9 A10 A11 1 -0.00020 -0.04001 -0.02934 -0.03072 -0.03623 A12 A13 A14 A15 A16 1 0.00147 -0.02226 -0.00680 0.02780 -0.00262 A17 A18 D1 D2 D3 1 0.04041 0.03016 0.14257 -0.06445 0.14271 D4 D5 D6 D7 D8 1 -0.06431 0.14668 -0.06941 0.14064 -0.07545 D9 D10 D11 D12 D13 1 -0.06229 -0.05871 0.14184 0.14542 0.13896 D14 D15 D16 1 -0.07639 0.14846 -0.06688 RFO step: Lambda0=8.217608197D-08 Lambda=-1.39947498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.02132692 RMS(Int)= 0.00064554 Iteration 2 RMS(Cart)= 0.00050783 RMS(Int)= 0.00038421 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00038421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03146 0.00011 0.00000 -0.00003 -0.00003 2.03143 R2 2.61052 -0.00041 0.00000 0.00423 0.00416 2.61467 R3 2.61196 -0.00047 0.00000 0.00371 0.00364 2.61559 R4 4.88601 0.00478 0.00000 0.09118 0.09135 4.97736 R5 4.85360 0.00589 0.00000 0.09892 0.09909 4.95268 R6 2.01503 -0.00003 0.00000 0.00376 0.00374 2.01877 R7 2.02834 0.00028 0.00000 0.00141 0.00141 2.02974 R8 3.85110 -0.00340 0.00000 -0.02923 -0.02941 3.82169 R9 4.26412 0.00714 0.00000 0.06984 0.06975 4.33388 R10 4.91031 0.00437 0.00000 0.08525 0.08540 4.99571 R11 4.29479 0.00687 0.00000 0.06293 0.06290 4.35769 R12 2.01516 -0.00001 0.00000 0.00359 0.00358 2.01874 R13 2.02828 0.00027 0.00000 0.00142 0.00142 2.02970 R14 3.85270 -0.00363 0.00000 -0.02933 -0.02951 3.82319 R15 4.28450 0.00694 0.00000 0.06447 0.06441 4.34891 R16 4.29202 0.00641 0.00000 0.06194 0.06189 4.35390 R17 4.88899 0.00530 0.00000 0.09146 0.09161 4.98060 R18 2.02833 0.00028 0.00000 0.00141 0.00141 2.02974 R19 2.01486 -0.00008 0.00000 0.00370 0.00370 2.01856 R20 2.61194 -0.00049 0.00000 0.00372 0.00364 2.61558 R21 2.03134 0.00010 0.00000 0.00000 0.00000 2.03133 R22 2.61088 -0.00024 0.00000 0.00416 0.00408 2.61495 R23 2.01397 0.00004 0.00000 0.00380 0.00381 2.01779 R24 2.02821 0.00027 0.00000 0.00141 0.00141 2.02961 A1 2.08221 0.00035 0.00000 -0.00240 -0.00267 2.07954 A2 2.08134 0.00043 0.00000 -0.00210 -0.00237 2.07897 A3 2.10081 -0.00138 0.00000 -0.00406 -0.00448 2.09632 A4 2.08236 -0.00058 0.00000 -0.00461 -0.00542 2.07695 A5 2.11060 -0.00049 0.00000 -0.00847 -0.00919 2.10141 A6 2.03074 -0.00075 0.00000 -0.01062 -0.01141 2.01933 A7 2.07988 -0.00073 0.00000 -0.00379 -0.00458 2.07530 A8 2.11071 -0.00037 0.00000 -0.00843 -0.00912 2.10159 A9 2.03236 -0.00071 0.00000 -0.01125 -0.01202 2.02035 A10 2.03088 -0.00071 0.00000 -0.01074 -0.01150 2.01938 A11 2.11074 -0.00044 0.00000 -0.00837 -0.00905 2.10169 A12 2.08124 -0.00064 0.00000 -0.00435 -0.00515 2.07609 A13 2.08248 0.00041 0.00000 -0.00220 -0.00246 2.08002 A14 2.09971 -0.00142 0.00000 -0.00396 -0.00441 2.09529 A15 2.08232 0.00042 0.00000 -0.00240 -0.00266 2.07966 A16 2.08006 -0.00083 0.00000 -0.00390 -0.00474 2.07532 A17 2.11205 -0.00033 0.00000 -0.00867 -0.00939 2.10266 A18 2.03292 -0.00060 0.00000 -0.01109 -0.01189 2.02103 D1 2.97772 -0.00245 0.00000 -0.03234 -0.03216 2.94556 D2 0.21297 0.00324 0.00000 0.04202 0.04181 0.25477 D3 -0.37269 -0.00566 0.00000 -0.07940 -0.07909 -0.45178 D4 -3.13745 0.00003 0.00000 -0.00504 -0.00512 3.14062 D5 -2.98203 0.00229 0.00000 0.03278 0.03262 -2.94941 D6 -0.21920 -0.00333 0.00000 -0.04050 -0.04030 -0.25949 D7 0.36828 0.00551 0.00000 0.07985 0.07956 0.44784 D8 3.13111 -0.00011 0.00000 0.00657 0.00665 3.13776 D9 -0.21335 -0.00314 0.00000 -0.04151 -0.04131 -0.25467 D10 3.13604 0.00007 0.00000 0.00579 0.00587 -3.14127 D11 -2.97558 0.00241 0.00000 0.03160 0.03142 -2.94416 D12 0.37382 0.00563 0.00000 0.07890 0.07861 0.45242 D13 -0.36311 -0.00541 0.00000 -0.08105 -0.08077 -0.44388 D14 -3.13237 0.00012 0.00000 -0.00592 -0.00600 -3.13837 D15 2.98627 -0.00220 0.00000 -0.03378 -0.03361 2.95265 D16 0.21701 0.00334 0.00000 0.04135 0.04115 0.25816 Item Value Threshold Converged? Maximum Force 0.007139 0.000450 NO RMS Force 0.002980 0.000300 NO Maximum Displacement 0.078201 0.001800 NO RMS Displacement 0.021420 0.001200 NO Predicted change in Energy=-5.637624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009140 0.006077 -0.088185 2 1 0 -0.006678 0.173702 0.973651 3 6 0 1.187626 0.054470 -0.780883 4 1 0 1.214579 -0.287189 -1.792703 5 6 0 -1.210622 0.049072 -0.774013 6 1 0 -1.239528 -0.289687 -1.786738 7 1 0 -2.142456 0.008285 -0.241421 8 1 0 2.122695 0.022324 -0.253350 9 1 0 -2.156453 2.015064 -1.909139 10 6 0 -1.221013 1.978495 -1.382557 11 1 0 -1.246622 2.314178 -0.368823 12 6 0 -0.024129 2.031047 -2.075701 13 1 0 -0.026713 1.871228 -3.138687 14 6 0 1.176646 1.982988 -1.389656 15 1 0 1.204338 2.311420 -0.374032 16 1 0 2.109335 2.026246 -1.920459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074989 0.000000 3 C 1.383626 2.125787 0.000000 4 H 2.118696 3.058857 1.068287 0.000000 5 C 1.384113 2.125875 2.398264 2.651868 0.000000 6 H 2.118115 3.058495 2.649767 2.454116 1.068272 7 H 2.138814 2.462785 3.373811 3.709915 1.074073 8 H 2.138285 2.462251 1.074094 1.813857 3.373842 9 H 3.458736 4.040126 4.037296 4.083844 2.459315 10 C 2.652257 3.206805 3.140928 3.351664 2.023143 11 H 2.633904 2.814486 3.346885 3.853836 2.301343 12 C 2.837419 3.570516 2.655516 2.643616 2.651487 13 H 3.575563 4.448968 3.214727 2.830414 3.211475 14 C 2.647280 3.202966 2.022352 2.305989 3.133384 15 H 2.620847 2.802258 2.293388 2.960658 3.333202 16 H 3.453439 4.035505 2.456844 2.483725 4.030592 6 7 8 9 10 6 H 0.000000 7 H 1.814406 0.000000 8 H 3.708527 4.265191 0.000000 9 H 2.483467 2.609337 5.002375 0.000000 10 C 2.303987 2.456212 4.035108 1.074092 0.000000 11 H 2.964903 2.477074 4.076545 1.813791 1.068174 12 C 2.635622 3.455931 3.459015 2.138879 1.384103 13 H 2.822807 4.042409 4.045191 2.463385 2.126464 14 C 3.340752 4.029186 2.455688 3.373491 2.397674 15 H 3.838486 4.064856 2.469393 3.706656 2.647695 16 H 4.073857 4.996905 2.606748 4.265817 3.373845 11 12 13 14 15 11 H 0.000000 12 C 2.118510 0.000000 13 H 3.058844 1.074936 0.000000 14 C 2.650286 1.383774 2.125953 0.000000 15 H 2.450967 2.117409 3.058198 1.067767 0.000000 16 H 3.708493 2.139110 2.463901 1.074025 1.814326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388126 0.065109 -0.278896 2 1 0 1.827991 0.087101 -1.259526 3 6 0 1.031627 -1.152720 0.272667 4 1 0 0.766115 -1.195168 1.306562 5 6 0 0.915136 1.242714 0.273640 6 1 0 0.643800 1.255898 1.306794 7 1 0 1.191622 2.190879 -0.148463 8 1 0 1.395240 -2.069446 -0.152862 9 1 0 -1.397728 2.069545 0.150182 10 6 0 -1.030917 1.152608 -0.272133 11 1 0 -0.759294 1.194026 -1.304364 12 6 0 -1.391131 -0.065529 0.277529 13 1 0 -1.838156 -0.087766 1.254853 14 6 0 -0.913825 -1.242205 -0.272418 15 1 0 -0.632334 -1.253650 -1.302349 16 1 0 -1.191355 -2.191276 0.146835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6392346 4.1059920 2.5150143 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 233.3247401546 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) = -231.613713887 A.U. after 11 cycles Convg = 0.9873D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378346 -0.016565718 0.001692123 2 1 0.000029990 0.000620165 0.000043102 3 6 -0.001418441 0.006046539 -0.002775291 4 1 0.002570257 -0.010499167 0.000490017 5 6 0.001364205 0.006260531 -0.002582617 6 1 -0.002679738 -0.010726597 0.000546255 7 1 -0.000271671 -0.001285078 -0.000132649 8 1 0.000275198 -0.001274475 -0.000098624 9 1 -0.000276319 0.001181255 0.000105083 10 6 0.001435132 -0.006410335 0.002619416 11 1 -0.002681750 0.010809045 -0.000494762 12 6 0.000069453 0.015875220 -0.001567020 13 1 -0.000031410 -0.000633522 -0.000042254 14 6 -0.001105227 -0.006267596 0.002482920 15 1 0.002821850 0.011565102 -0.000407458 16 1 0.000276819 0.001304632 0.000121758 ------------------------------------------------------------------- Cartesian Forces: Max 0.016565718 RMS 0.005074212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004715261 RMS 0.002056618 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.10103 0.01201 0.01637 0.01719 0.01769 Eigenvalues --- 0.02338 0.02420 0.02528 0.02966 0.03128 Eigenvalues --- 0.03199 0.04829 0.05338 0.05560 0.08626 Eigenvalues --- 0.08831 0.10991 0.12236 0.12336 0.12341 Eigenvalues --- 0.12365 0.13336 0.13607 0.13834 0.15733 Eigenvalues --- 0.17694 0.19998 0.22513 0.29587 0.38163 Eigenvalues --- 0.38809 0.39161 0.39176 0.39544 0.39999 Eigenvalues --- 0.40240 0.40321 0.40344 0.40391 0.48435 Eigenvalues --- 0.50685 0.556571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00004 -0.16619 0.16761 -0.10920 0.11013 R6 R7 R8 R9 R10 1 0.01235 0.00280 0.54606 -0.08699 0.10986 R11 R12 R13 R14 R15 1 -0.09001 -0.01157 -0.00266 -0.54356 0.09315 R16 R17 R18 R19 R20 1 0.08455 -0.10668 -0.00283 -0.01206 0.16491 R21 R22 R23 R24 A1 1 -0.00014 -0.16784 0.01268 0.00271 0.02263 A2 A3 A4 A5 A6 1 -0.02686 0.00503 0.00348 0.04138 0.03465 A7 A8 A9 A10 A11 1 -0.00420 -0.04461 -0.03447 -0.03559 -0.04062 A12 A13 A14 A15 A16 1 -0.00225 -0.02225 -0.00687 0.02760 0.00152 A17 A18 D1 D2 D3 1 0.04522 0.03548 0.14322 -0.06325 0.14284 D4 D5 D6 D7 D8 1 -0.06363 0.14709 -0.06795 0.14027 -0.07477 D9 D10 D11 D12 D13 1 -0.06085 -0.05810 0.14256 0.14531 0.13932 D14 D15 D16 1 -0.07566 0.14932 -0.06566 RFO step: Lambda0=1.742948924D-09 Lambda=-8.09395487D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.02132401 RMS(Int)= 0.00054543 Iteration 2 RMS(Cart)= 0.00049693 RMS(Int)= 0.00029385 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00029385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03143 0.00014 0.00000 0.00035 0.00035 2.03179 R2 2.61467 0.00016 0.00000 0.00492 0.00489 2.61956 R3 2.61559 0.00006 0.00000 0.00446 0.00443 2.62003 R4 4.97736 0.00384 0.00000 0.09904 0.09910 5.07646 R5 4.95268 0.00458 0.00000 0.10754 0.10761 5.06029 R6 2.01877 0.00013 0.00000 0.00415 0.00414 2.02291 R7 2.02974 0.00023 0.00000 0.00160 0.00160 2.03134 R8 3.82169 -0.00226 0.00000 -0.01962 -0.01969 3.80201 R9 4.33388 0.00472 0.00000 0.06746 0.06742 4.40130 R10 4.99571 0.00354 0.00000 0.09303 0.09308 5.08879 R11 4.35769 0.00448 0.00000 0.05941 0.05942 4.41711 R12 2.01874 0.00015 0.00000 0.00400 0.00399 2.02273 R13 2.02970 0.00022 0.00000 0.00159 0.00159 2.03129 R14 3.82319 -0.00237 0.00000 -0.01979 -0.01986 3.80333 R15 4.34891 0.00455 0.00000 0.06260 0.06257 4.41148 R16 4.35390 0.00424 0.00000 0.06065 0.06063 4.41453 R17 4.98060 0.00413 0.00000 0.09850 0.09855 5.07916 R18 2.02974 0.00023 0.00000 0.00158 0.00158 2.03132 R19 2.01856 0.00011 0.00000 0.00409 0.00409 2.02264 R20 2.61558 0.00008 0.00000 0.00448 0.00445 2.62002 R21 2.03133 0.00014 0.00000 0.00038 0.00038 2.03172 R22 2.61495 0.00026 0.00000 0.00483 0.00479 2.61975 R23 2.01779 0.00020 0.00000 0.00430 0.00431 2.02210 R24 2.02961 0.00023 0.00000 0.00161 0.00161 2.03123 A1 2.07954 0.00003 0.00000 -0.00507 -0.00535 2.07419 A2 2.07897 0.00007 0.00000 -0.00478 -0.00506 2.07391 A3 2.09632 -0.00060 0.00000 -0.00016 -0.00048 2.09584 A4 2.07695 -0.00038 0.00000 -0.00207 -0.00264 2.07430 A5 2.10141 -0.00034 0.00000 -0.00964 -0.01020 2.09121 A6 2.01933 -0.00070 0.00000 -0.01325 -0.01388 2.00545 A7 2.07530 -0.00046 0.00000 -0.00134 -0.00191 2.07339 A8 2.10159 -0.00026 0.00000 -0.00955 -0.01008 2.09151 A9 2.02035 -0.00068 0.00000 -0.01377 -0.01437 2.00597 A10 2.01938 -0.00067 0.00000 -0.01332 -0.01392 2.00546 A11 2.10169 -0.00030 0.00000 -0.00963 -0.01015 2.09153 A12 2.07609 -0.00041 0.00000 -0.00167 -0.00224 2.07385 A13 2.08002 0.00004 0.00000 -0.00507 -0.00535 2.07467 A14 2.09529 -0.00061 0.00000 0.00003 -0.00031 2.09498 A15 2.07966 0.00007 0.00000 -0.00502 -0.00529 2.07437 A16 2.07532 -0.00053 0.00000 -0.00151 -0.00213 2.07319 A17 2.10266 -0.00023 0.00000 -0.00990 -0.01046 2.09220 A18 2.02103 -0.00061 0.00000 -0.01377 -0.01441 2.00662 D1 2.94556 -0.00161 0.00000 -0.03063 -0.03050 2.91506 D2 0.25477 0.00210 0.00000 0.03481 0.03464 0.28941 D3 -0.45178 -0.00383 0.00000 -0.07564 -0.07542 -0.52720 D4 3.14062 -0.00012 0.00000 -0.01019 -0.01028 3.13034 D5 -2.94941 0.00152 0.00000 0.03171 0.03159 -2.91783 D6 -0.25949 -0.00212 0.00000 -0.03290 -0.03274 -0.29223 D7 0.44784 0.00375 0.00000 0.07674 0.07654 0.52439 D8 3.13776 0.00011 0.00000 0.01213 0.01222 -3.13320 D9 -0.25467 -0.00203 0.00000 -0.03437 -0.03421 -0.28888 D10 -3.14127 0.00020 0.00000 0.01098 0.01107 -3.13021 D11 -2.94416 0.00158 0.00000 0.03001 0.02989 -2.91427 D12 0.45242 0.00381 0.00000 0.07536 0.07516 0.52759 D13 -0.44388 -0.00370 0.00000 -0.07812 -0.07793 -0.52180 D14 -3.13837 -0.00008 0.00000 -0.01154 -0.01164 3.13317 D15 2.95265 -0.00147 0.00000 -0.03278 -0.03265 2.92000 D16 0.25816 0.00215 0.00000 0.03380 0.03364 0.29179 Item Value Threshold Converged? Maximum Force 0.004715 0.000450 NO RMS Force 0.002057 0.000300 NO Maximum Displacement 0.073204 0.001800 NO RMS Displacement 0.021441 0.001200 NO Predicted change in Energy=-3.622168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009711 -0.011139 -0.096562 2 1 0 -0.007152 0.167606 0.963647 3 6 0 1.189038 0.057941 -0.789252 4 1 0 1.229869 -0.320091 -1.789923 5 6 0 -1.213148 0.051667 -0.782173 6 1 0 -1.256398 -0.324418 -1.783379 7 1 0 -2.140350 0.005511 -0.240320 8 1 0 2.119544 0.019285 -0.252450 9 1 0 -2.153219 2.016422 -1.910069 10 6 0 -1.222351 1.975268 -1.374097 11 1 0 -1.262298 2.349286 -0.372031 12 6 0 -0.023643 2.047072 -2.067063 13 1 0 -0.026212 1.873474 -3.128090 14 6 0 1.179323 1.980783 -1.381254 15 1 0 1.221434 2.350157 -0.377864 16 1 0 2.107140 2.028894 -1.921815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075175 0.000000 3 C 1.386214 2.124982 0.000000 4 H 2.121197 3.057812 1.070476 0.000000 5 C 1.386459 2.125032 2.402205 2.668726 0.000000 6 H 2.120784 3.057590 2.667329 2.486279 1.070385 7 H 2.135548 2.454862 3.374744 3.723662 1.074913 8 H 2.135170 2.454328 1.074938 1.808458 3.374684 9 H 3.463299 4.035092 4.032686 4.113273 2.452782 10 C 2.654883 3.195215 3.135759 3.384519 2.012635 11 H 2.686348 2.849413 3.381328 3.917510 2.334456 12 C 2.849439 3.566212 2.657073 2.692872 2.654714 13 H 3.569622 4.433133 3.200493 2.860098 3.198613 14 C 2.651790 3.192788 2.011935 2.337432 3.131183 15 H 2.677792 2.841233 2.329065 3.020631 3.372494 16 H 3.460396 4.032433 2.451585 2.510923 4.028961 6 7 8 9 10 6 H 0.000000 7 H 1.808661 0.000000 8 H 3.722748 4.259933 0.000000 9 H 2.509954 2.613808 4.999276 0.000000 10 C 2.336071 2.451146 4.031404 1.074930 0.000000 11 H 3.023347 2.506313 4.108535 1.808342 1.070337 12 C 2.687773 3.461995 3.463811 2.135575 1.386456 13 H 2.855229 4.037088 4.038760 2.455234 2.125466 14 C 3.377631 4.027860 2.450650 3.374427 2.401691 15 H 3.907490 4.100960 2.501058 3.721198 2.665541 16 H 4.107387 4.996266 2.612558 4.260394 3.374667 11 12 13 14 15 11 H 0.000000 12 C 2.121022 0.000000 13 H 3.057805 1.075138 0.000000 14 C 2.667553 1.386311 2.125151 0.000000 15 H 2.483739 2.120253 3.057383 1.070048 0.000000 16 H 3.722579 2.135805 2.455696 1.074879 1.808721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395573 0.040837 -0.279091 2 1 0 1.813822 0.053823 -1.269495 3 6 0 1.006441 -1.172575 0.266615 4 1 0 0.789649 -1.222193 1.313733 5 6 0 0.933791 1.228530 0.267180 6 1 0 0.712208 1.262880 1.313815 7 1 0 1.231900 2.166988 -0.163942 8 1 0 1.358727 -2.091056 -0.166722 9 1 0 -1.360013 2.091186 0.165043 10 6 0 -1.006054 1.172397 -0.266253 11 1 0 -0.785097 1.221271 -1.312394 12 6 0 -1.397632 -0.041057 0.278224 13 1 0 -1.820659 -0.054193 1.266554 14 6 0 -0.932823 -1.228177 -0.266344 15 1 0 -0.704449 -1.261159 -1.311217 16 1 0 -1.231866 -2.167280 0.162638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6240588 4.0988447 2.5081372 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 232.9668295779 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) = -231.617309338 A.U. after 11 cycles Convg = 0.7679D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245994 -0.010035313 0.000825979 2 1 0.000013099 0.000241790 0.000089799 3 6 -0.000794948 0.003133220 -0.001278781 4 1 0.001655611 -0.006175661 0.000240035 5 6 0.000787888 0.003231828 -0.001088007 6 1 -0.001718095 -0.006333736 0.000228555 7 1 -0.000173251 -0.000585536 -0.000071087 8 1 0.000175558 -0.000585290 -0.000071614 9 1 -0.000175140 0.000548091 0.000062051 10 6 0.000789263 -0.003327415 0.001108160 11 1 -0.001722994 0.006374172 -0.000211540 12 6 0.000037291 0.009584629 -0.000755283 13 1 -0.000023699 -0.000250100 -0.000086783 14 6 -0.000621083 -0.003297802 0.001103739 15 1 0.001835004 0.006879071 -0.000169411 16 1 0.000181489 0.000598055 0.000074188 ------------------------------------------------------------------- Cartesian Forces: Max 0.010035313 RMS 0.002970923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002964183 RMS 0.001187559 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.10073 0.01200 0.01634 0.01706 0.01723 Eigenvalues --- 0.02384 0.02417 0.02581 0.02964 0.03109 Eigenvalues --- 0.03166 0.04840 0.05301 0.05521 0.08603 Eigenvalues --- 0.08777 0.10760 0.12194 0.12318 0.12323 Eigenvalues --- 0.12344 0.13291 0.13491 0.13713 0.15631 Eigenvalues --- 0.17493 0.19967 0.22514 0.29531 0.37822 Eigenvalues --- 0.38487 0.39158 0.39176 0.39490 0.39912 Eigenvalues --- 0.40238 0.40318 0.40344 0.40390 0.48421 Eigenvalues --- 0.50674 0.555901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00005 -0.16708 0.16841 -0.11148 0.11118 R6 R7 R8 R9 R10 1 0.01230 0.00279 0.54368 -0.08623 0.11107 R11 R12 R13 R14 R15 1 -0.08979 -0.01148 -0.00266 -0.54070 0.09184 R16 R17 R18 R19 R20 1 0.08349 -0.10886 -0.00283 -0.01195 0.16576 R21 R22 R23 R24 A1 1 -0.00013 -0.16871 0.01256 0.00270 0.02258 A2 A3 A4 A5 A6 1 -0.02657 0.00502 0.00663 0.04557 0.03944 A7 A8 A9 A10 A11 1 -0.00755 -0.04866 -0.03913 -0.04006 -0.04451 A12 A13 A14 A15 A16 1 -0.00537 -0.02216 -0.00688 0.02730 0.00509 A17 A18 D1 D2 D3 1 0.04961 0.04049 0.14433 -0.06217 0.14363 D4 D5 D6 D7 D8 1 -0.06287 0.14777 -0.06635 0.14009 -0.07403 D9 D10 D11 D12 D13 1 -0.05927 -0.05743 0.14364 0.14548 0.14046 D14 D15 D16 1 -0.07482 0.15074 -0.06454 RFO step: Lambda0=5.740561812D-08 Lambda=-3.38814461D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.02193566 RMS(Int)= 0.00042456 Iteration 2 RMS(Cart)= 0.00045563 RMS(Int)= 0.00020098 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03179 0.00013 0.00000 0.00065 0.00065 2.03244 R2 2.61956 0.00018 0.00000 0.00451 0.00450 2.62407 R3 2.62003 0.00008 0.00000 0.00434 0.00433 2.62436 R4 5.07646 0.00255 0.00000 0.10674 0.10675 5.18321 R5 5.06029 0.00296 0.00000 0.11599 0.11600 5.17630 R6 2.02291 0.00025 0.00000 0.00496 0.00495 2.02785 R7 2.03134 0.00014 0.00000 0.00152 0.00152 2.03286 R8 3.80201 -0.00089 0.00000 -0.00023 -0.00024 3.80177 R9 4.40130 0.00257 0.00000 0.06705 0.06702 4.46832 R10 5.08879 0.00232 0.00000 0.10018 0.10018 5.18897 R11 4.41711 0.00241 0.00000 0.05827 0.05829 4.47540 R12 2.02273 0.00030 0.00000 0.00499 0.00499 2.02772 R13 2.03129 0.00014 0.00000 0.00153 0.00153 2.03282 R14 3.80333 -0.00088 0.00000 -0.00147 -0.00148 3.80185 R15 4.41148 0.00243 0.00000 0.06156 0.06156 4.47304 R16 4.41453 0.00227 0.00000 0.05979 0.05978 4.47432 R17 5.07916 0.00269 0.00000 0.10571 0.10571 5.18486 R18 2.03132 0.00014 0.00000 0.00151 0.00151 2.03284 R19 2.02264 0.00027 0.00000 0.00506 0.00506 2.02771 R20 2.62002 0.00011 0.00000 0.00436 0.00435 2.62437 R21 2.03172 0.00013 0.00000 0.00069 0.00069 2.03241 R22 2.61975 0.00025 0.00000 0.00437 0.00437 2.62412 R23 2.02210 0.00032 0.00000 0.00531 0.00532 2.02742 R24 2.03123 0.00015 0.00000 0.00158 0.00158 2.03281 A1 2.07419 -0.00003 0.00000 -0.00652 -0.00677 2.06742 A2 2.07391 -0.00002 0.00000 -0.00646 -0.00670 2.06721 A3 2.09584 -0.00030 0.00000 0.00235 0.00212 2.09796 A4 2.07430 -0.00030 0.00000 -0.00085 -0.00120 2.07310 A5 2.09121 -0.00016 0.00000 -0.00925 -0.00961 2.08160 A6 2.00545 -0.00042 0.00000 -0.01320 -0.01363 1.99182 A7 2.07339 -0.00034 0.00000 -0.00014 -0.00051 2.07288 A8 2.09151 -0.00013 0.00000 -0.00956 -0.00993 2.08158 A9 2.00597 -0.00039 0.00000 -0.01365 -0.01408 1.99190 A10 2.00546 -0.00039 0.00000 -0.01322 -0.01365 1.99182 A11 2.09153 -0.00015 0.00000 -0.00955 -0.00991 2.08162 A12 2.07385 -0.00033 0.00000 -0.00063 -0.00100 2.07285 A13 2.07467 -0.00005 0.00000 -0.00683 -0.00707 2.06760 A14 2.09498 -0.00028 0.00000 0.00273 0.00248 2.09746 A15 2.07437 -0.00002 0.00000 -0.00661 -0.00684 2.06753 A16 2.07319 -0.00037 0.00000 0.00001 -0.00039 2.07281 A17 2.09220 -0.00012 0.00000 -0.00978 -0.01015 2.08204 A18 2.00662 -0.00038 0.00000 -0.01393 -0.01437 1.99225 D1 2.91506 -0.00092 0.00000 -0.02895 -0.02886 2.88621 D2 0.28941 0.00108 0.00000 0.02447 0.02435 0.31376 D3 -0.52720 -0.00222 0.00000 -0.06975 -0.06962 -0.59682 D4 3.13034 -0.00022 0.00000 -0.01634 -0.01641 3.11392 D5 -2.91783 0.00086 0.00000 0.03068 0.03061 -2.88722 D6 -0.29223 -0.00109 0.00000 -0.02295 -0.02283 -0.31506 D7 0.52439 0.00216 0.00000 0.07149 0.07138 0.59577 D8 -3.13320 0.00021 0.00000 0.01787 0.01794 -3.11526 D9 -0.28888 -0.00105 0.00000 -0.02494 -0.02483 -0.31370 D10 -3.13021 0.00024 0.00000 0.01619 0.01627 -3.11394 D11 -2.91427 0.00089 0.00000 0.02866 0.02858 -2.88569 D12 0.52759 0.00219 0.00000 0.06980 0.06967 0.59726 D13 -0.52180 -0.00215 0.00000 -0.07283 -0.07272 -0.59452 D14 3.13317 -0.00020 0.00000 -0.01810 -0.01818 3.11499 D15 2.92000 -0.00085 0.00000 -0.03166 -0.03159 2.88841 D16 0.29179 0.00110 0.00000 0.02307 0.02295 0.31474 Item Value Threshold Converged? Maximum Force 0.002964 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.067500 0.001800 NO RMS Displacement 0.022044 0.001200 NO Predicted change in Energy=-1.757405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010221 -0.033185 -0.102981 2 1 0 -0.007829 0.151511 0.956559 3 6 0 1.191339 0.057447 -0.793083 4 1 0 1.249779 -0.349442 -1.784323 5 6 0 -1.216365 0.050471 -0.786247 6 1 0 -1.277633 -0.355931 -1.777441 7 1 0 -2.138142 0.002917 -0.233752 8 1 0 2.116541 0.016503 -0.245772 9 1 0 -2.150113 2.017960 -1.916624 10 6 0 -1.224701 1.975819 -1.369785 11 1 0 -1.282582 2.381077 -0.377930 12 6 0 -0.023265 2.067811 -2.060249 13 1 0 -0.025906 1.885405 -3.120170 14 6 0 1.182690 1.982602 -1.377106 15 1 0 1.243503 2.385877 -0.384782 16 1 0 2.104771 2.030878 -1.929009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075521 0.000000 3 C 1.388597 2.123229 0.000000 4 H 2.124742 3.056954 1.073093 0.000000 5 C 1.388753 2.123239 2.407725 2.690345 0.000000 6 H 2.124691 3.056903 2.689919 2.527429 1.073024 7 H 2.132241 2.444822 3.376577 3.742517 1.075725 8 H 2.132129 2.444744 1.075743 1.803421 3.376615 9 H 3.475002 4.040817 4.033765 4.145041 2.453702 10 C 2.667555 3.196992 3.138469 3.420779 2.011853 11 H 2.742838 2.894274 3.419341 3.980769 2.367031 12 C 2.871455 3.574015 2.668808 2.745886 2.667627 13 H 3.575565 4.430174 3.199758 2.899379 3.198652 14 C 2.666425 3.196283 2.011809 2.368280 3.136512 15 H 2.739178 2.890920 2.364533 3.072576 3.415589 16 H 3.473892 4.040001 2.453389 2.533351 4.032105 6 7 8 9 10 6 H 0.000000 7 H 1.803392 0.000000 8 H 3.742343 4.254721 0.000000 9 H 2.532973 2.625377 5.000191 0.000000 10 C 2.367708 2.453016 4.033140 1.075731 0.000000 11 H 3.074064 2.531485 4.142790 1.803343 1.073015 12 C 2.743710 3.474563 3.475480 2.132275 1.388759 13 H 2.897124 4.041870 4.042900 2.445066 2.123472 14 C 3.417921 4.031666 2.453067 3.376375 2.407411 15 H 3.976573 4.139666 2.528923 3.741462 2.688943 16 H 4.142522 4.998883 2.625097 4.254922 3.376559 11 12 13 14 15 11 H 0.000000 12 C 2.124668 0.000000 13 H 3.056928 1.075505 0.000000 14 C 2.689739 1.388622 2.123305 0.000000 15 H 2.526099 2.124396 3.056832 1.072864 0.000000 16 H 3.742011 2.132399 2.445366 1.075715 1.803454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408261 -0.015382 -0.276775 2 1 0 -1.810722 -0.020207 -1.274145 3 6 0 -0.985484 1.193372 0.260231 4 1 0 -0.808697 1.255632 1.316829 5 6 0 -0.958041 -1.214196 0.260609 6 1 0 -0.779026 -1.271624 1.317035 7 1 0 -1.275897 -2.141424 -0.182560 8 1 0 -1.323356 2.113032 -0.183943 9 1 0 1.323759 -2.113089 0.182934 10 6 0 0.985116 -1.193228 -0.260208 11 1 0 0.806611 -1.254955 -1.316469 12 6 0 1.409241 0.015422 0.276388 13 1 0 1.813851 0.020030 1.272872 14 6 0 0.957769 1.214028 -0.260072 15 1 0 0.775509 1.270953 -1.315808 16 1 0 1.275922 2.141565 0.182214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6071481 4.0626517 2.4874209 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 232.2775503338 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) = -231.619058353 A.U. after 12 cycles Convg = 0.6263D-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 -0.000072831 -0.002708230 -0.000209264 2 1 0.000008991 -0.000031043 0.000099530 3 6 -0.000181835 0.000310440 -0.000697277 4 1 0.000607641 -0.002167824 0.000237284 5 6 0.000128294 0.000445443 -0.000613383 6 1 -0.000616370 -0.002242922 0.000212743 7 1 -0.000050244 0.000016219 -0.000032101 8 1 0.000039846 0.000023895 -0.000040277 9 1 -0.000052042 -0.000026840 0.000035419 10 6 0.000136956 -0.000465828 0.000632803 11 1 -0.000639789 0.002251354 -0.000214622 12 6 0.000042951 0.002496939 0.000232829 13 1 -0.000006418 0.000028649 -0.000095849 14 6 -0.000063323 -0.000399922 0.000617747 15 1 0.000673071 0.002481122 -0.000198826 16 1 0.000045102 -0.000011453 0.000033243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708230 RMS 0.000899685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001352856 RMS 0.000481039 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.10045 0.01200 0.01631 0.01677 0.01712 Eigenvalues --- 0.02388 0.02412 0.02638 0.02961 0.03092 Eigenvalues --- 0.03136 0.04786 0.05266 0.05485 0.08562 Eigenvalues --- 0.08726 0.10531 0.12146 0.12297 0.12305 Eigenvalues --- 0.12322 0.13210 0.13382 0.13617 0.15529 Eigenvalues --- 0.17268 0.19940 0.22515 0.29474 0.37596 Eigenvalues --- 0.38223 0.39153 0.39176 0.39468 0.39825 Eigenvalues --- 0.40237 0.40315 0.40343 0.40388 0.48403 Eigenvalues --- 0.50639 0.555001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00005 -0.16799 0.16930 -0.11326 0.11294 R6 R7 R8 R9 R10 1 0.01224 0.00280 0.54085 -0.08491 0.11297 R11 R12 R13 R14 R15 1 -0.08927 -0.01138 -0.00266 -0.53788 0.09087 R16 R17 R18 R19 R20 1 0.08282 -0.11050 -0.00283 -0.01181 0.16670 R21 R22 R23 R24 A1 1 -0.00013 -0.16960 0.01237 0.00270 0.02244 A2 A3 A4 A5 A6 1 -0.02626 0.00499 0.00910 0.04894 0.04342 A7 A8 A9 A10 A11 1 -0.01027 -0.05212 -0.04323 -0.04403 -0.04789 A12 A13 A14 A15 A16 1 -0.00792 -0.02206 -0.00684 0.02689 0.00806 A17 A18 D1 D2 D3 1 0.05312 0.04465 0.14529 -0.06093 0.14402 D4 D5 D6 D7 D8 1 -0.06219 0.14874 -0.06514 0.14063 -0.07325 D9 D10 D11 D12 D13 1 -0.05806 -0.05673 0.14505 0.14639 0.14128 D14 D15 D16 1 -0.07405 0.15205 -0.06328 RFO step: Lambda0=9.532660702D-10 Lambda=-5.11352947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01438257 RMS(Int)= 0.00014079 Iteration 2 RMS(Cart)= 0.00016259 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 0.00009 0.00000 0.00066 0.00066 2.03310 R2 2.62407 0.00009 0.00000 0.00253 0.00255 2.62662 R3 2.62436 0.00008 0.00000 0.00247 0.00249 2.62685 R4 5.18321 0.00082 0.00000 0.05756 0.05753 5.24075 R5 5.17630 0.00099 0.00000 0.06304 0.06301 5.23930 R6 2.02785 -0.00024 0.00000 0.00138 0.00138 2.02923 R7 2.03286 0.00001 0.00000 0.00077 0.00077 2.03363 R8 3.80177 -0.00086 0.00000 0.00024 0.00028 3.80205 R9 4.46832 0.00135 0.00000 0.04533 0.04534 4.51366 R10 5.18897 0.00071 0.00000 0.05239 0.05236 5.24133 R11 4.47540 0.00128 0.00000 0.03892 0.03893 4.51434 R12 2.02772 -0.00019 0.00000 0.00150 0.00151 2.02923 R13 2.03282 0.00003 0.00000 0.00080 0.00080 2.03362 R14 3.80185 -0.00088 0.00000 -0.00078 -0.00074 3.80111 R15 4.47304 0.00126 0.00000 0.03990 0.03991 4.51295 R16 4.47432 0.00122 0.00000 0.03913 0.03914 4.51346 R17 5.18486 0.00087 0.00000 0.05628 0.05625 5.24111 R18 2.03284 0.00003 0.00000 0.00081 0.00081 2.03365 R19 2.02771 -0.00020 0.00000 0.00154 0.00154 2.02925 R20 2.62437 0.00011 0.00000 0.00248 0.00249 2.62686 R21 2.03241 0.00009 0.00000 0.00068 0.00068 2.03309 R22 2.62412 0.00014 0.00000 0.00247 0.00249 2.62661 R23 2.02742 -0.00019 0.00000 0.00158 0.00159 2.02901 R24 2.03281 0.00002 0.00000 0.00080 0.00080 2.03360 A1 2.06742 -0.00025 0.00000 -0.00484 -0.00488 2.06254 A2 2.06721 -0.00024 0.00000 -0.00461 -0.00465 2.06256 A3 2.09796 0.00041 0.00000 0.00530 0.00529 2.10325 A4 2.07310 0.00010 0.00000 0.00301 0.00298 2.07608 A5 2.08160 -0.00005 0.00000 -0.00514 -0.00520 2.07640 A6 1.99182 -0.00019 0.00000 -0.00737 -0.00744 1.98439 A7 2.07288 0.00005 0.00000 0.00271 0.00267 2.07555 A8 2.08158 -0.00002 0.00000 -0.00508 -0.00514 2.07644 A9 1.99190 -0.00016 0.00000 -0.00734 -0.00741 1.98449 A10 1.99182 -0.00018 0.00000 -0.00737 -0.00743 1.98439 A11 2.08162 -0.00003 0.00000 -0.00527 -0.00532 2.07630 A12 2.07285 0.00008 0.00000 0.00310 0.00307 2.07591 A13 2.06760 -0.00027 0.00000 -0.00499 -0.00503 2.06257 A14 2.09746 0.00045 0.00000 0.00561 0.00560 2.10306 A15 2.06753 -0.00026 0.00000 -0.00477 -0.00481 2.06272 A16 2.07281 0.00005 0.00000 0.00280 0.00275 2.07555 A17 2.08204 -0.00003 0.00000 -0.00540 -0.00546 2.07659 A18 1.99225 -0.00015 0.00000 -0.00755 -0.00762 1.98463 D1 2.88621 -0.00021 0.00000 -0.01668 -0.01668 2.86952 D2 0.31376 0.00010 0.00000 0.00367 0.00366 0.31743 D3 -0.59682 -0.00053 0.00000 -0.03117 -0.03118 -0.62799 D4 3.11392 -0.00022 0.00000 -0.01081 -0.01083 3.10309 D5 -2.88722 0.00018 0.00000 0.01790 0.01790 -2.86932 D6 -0.31506 -0.00012 0.00000 -0.00284 -0.00283 -0.31789 D7 0.59577 0.00050 0.00000 0.03243 0.03244 0.62820 D8 -3.11526 0.00021 0.00000 0.01169 0.01171 -3.10355 D9 -0.31370 -0.00010 0.00000 -0.00380 -0.00379 -0.31750 D10 -3.11394 0.00022 0.00000 0.01071 0.01073 -3.10321 D11 -2.88569 0.00020 0.00000 0.01659 0.01658 -2.86911 D12 0.59726 0.00052 0.00000 0.03110 0.03110 0.62836 D13 -0.59452 -0.00050 0.00000 -0.03331 -0.03332 -0.62785 D14 3.11499 -0.00020 0.00000 -0.01162 -0.01165 3.10334 D15 2.88841 -0.00018 0.00000 -0.01876 -0.01876 2.86966 D16 0.31474 0.00012 0.00000 0.00293 0.00292 0.31766 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.041067 0.001800 NO RMS Displacement 0.014451 0.001200 NO Predicted change in Energy=-2.623835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010479 -0.040849 -0.112043 2 1 0 -0.007766 0.148176 0.947089 3 6 0 1.193935 0.055885 -0.799049 4 1 0 1.266174 -0.366774 -1.783549 5 6 0 -1.219740 0.048890 -0.791699 6 1 0 -1.295086 -0.374534 -1.775634 7 1 0 -2.137259 0.006234 -0.230961 8 1 0 2.115085 0.018990 -0.243874 9 1 0 -2.148460 2.014132 -1.919446 10 6 0 -1.227435 1.977185 -1.364048 11 1 0 -1.299882 2.399844 -0.379557 12 6 0 -0.022826 2.074499 -2.050897 13 1 0 -0.025297 1.885884 -3.110098 14 6 0 1.186110 1.984841 -1.370922 15 1 0 1.260912 2.407609 -0.386790 16 1 0 2.103880 2.027707 -1.931215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389945 2.121698 0.000000 4 H 2.128380 3.056874 1.073824 0.000000 5 C 1.390071 2.121820 2.413695 2.708562 0.000000 6 H 2.128167 3.056736 2.708173 2.561284 1.073821 7 H 2.130622 2.437763 3.379651 3.759391 1.076145 8 H 2.130489 2.437536 1.076150 1.800017 3.379655 9 H 3.472839 4.035019 4.032570 4.164962 2.448777 10 C 2.668513 3.189706 3.142236 3.447929 2.011459 11 H 2.773284 2.915401 3.448077 4.026166 2.388152 12 C 2.869495 3.563547 2.668788 2.773592 2.668571 13 H 3.563826 4.413695 3.190042 2.915836 3.190018 14 C 2.668337 3.189334 2.011957 2.388883 3.141898 15 H 2.772520 2.914415 2.388524 3.106149 3.446903 16 H 3.472583 4.034393 2.449058 2.541082 4.032452 6 7 8 9 10 6 H 0.000000 7 H 1.800071 0.000000 8 H 3.759045 4.252383 0.000000 9 H 2.540601 2.623502 4.996594 0.000000 10 C 2.388422 2.448738 4.032587 1.076159 0.000000 11 H 3.105838 2.540207 4.165198 1.800033 1.073831 12 C 2.773477 3.472854 3.472912 2.130550 1.390077 13 H 2.915930 4.035208 4.035068 2.437606 2.121830 14 C 3.447720 4.032267 2.449041 3.379512 2.413567 15 H 4.025212 4.163946 2.540774 3.758680 2.707798 16 H 4.165086 4.996447 2.623393 4.252379 3.379629 11 12 13 14 15 11 H 0.000000 12 C 2.128403 0.000000 13 H 3.056890 1.075866 0.000000 14 C 2.708355 1.389940 2.121800 0.000000 15 H 2.560816 2.127957 3.056622 1.073705 0.000000 16 H 3.759219 2.130586 2.437883 1.076136 1.800047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407444 0.002822 -0.278108 2 1 0 1.796718 0.003504 -1.281085 3 6 0 0.975147 -1.204836 0.257269 4 1 0 0.824710 -1.279029 1.317912 5 6 0 0.969811 1.208854 0.256926 6 1 0 0.819396 1.282249 1.317624 7 1 0 1.292060 2.128846 -0.198990 8 1 0 1.301110 -2.123528 -0.198640 9 1 0 -1.301040 2.123411 0.199209 10 6 0 -0.974918 1.204846 -0.256863 11 1 0 -0.824487 1.279246 -1.317498 12 6 0 -1.407627 -0.003009 0.278079 13 1 0 -1.797286 -0.003936 1.280902 14 6 0 -0.969900 -1.208717 -0.257269 15 1 0 -0.818825 -1.281563 -1.317794 16 1 0 -1.292096 -2.128959 0.198157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852233 4.0611211 2.4808987 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 231.9887878883 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) = -231.619296834 A.U. after 11 cycles Convg = 0.9060D-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 0.000014922 -0.001128187 -0.000006653 2 1 0.000001271 -0.000032015 -0.000036593 3 6 -0.000301841 -0.000160382 0.001110126 4 1 -0.000207065 -0.000072265 -0.000365517 5 6 0.000314119 -0.000088815 0.001010822 6 1 0.000164199 -0.000095212 -0.000367966 7 1 0.000111901 -0.000080500 0.000110613 8 1 -0.000110469 -0.000073802 0.000110961 9 1 0.000110412 0.000084922 -0.000102376 10 6 0.000256839 0.000060701 -0.001038424 11 1 0.000196654 0.000112406 0.000348348 12 6 0.000016546 0.001086491 0.000019564 13 1 0.000003694 0.000027211 0.000038498 14 6 -0.000320306 0.000166915 -0.001161779 15 1 -0.000143998 0.000113624 0.000441873 16 1 -0.000106878 0.000078909 -0.000111497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161779 RMS 0.000419333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001845571 RMS 0.000515830 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.10032 0.00958 0.01199 0.01630 0.01710 Eigenvalues --- 0.02411 0.02457 0.02707 0.02960 0.03084 Eigenvalues --- 0.03125 0.04852 0.05252 0.05471 0.08560 Eigenvalues --- 0.08736 0.10438 0.12256 0.12290 0.12296 Eigenvalues --- 0.12315 0.13176 0.13349 0.13929 0.15489 Eigenvalues --- 0.17134 0.19907 0.22594 0.29445 0.37434 Eigenvalues --- 0.38020 0.39154 0.39176 0.39450 0.39788 Eigenvalues --- 0.40236 0.40314 0.40344 0.40388 0.48390 Eigenvalues --- 0.50632 0.554471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00006 -0.16877 0.17009 -0.11239 0.11659 R6 R7 R8 R9 R10 1 0.01231 0.00282 0.53887 -0.08257 0.11638 R11 R12 R13 R14 R15 1 -0.08774 -0.01116 -0.00265 -0.53516 0.09128 R16 R17 R18 R19 R20 1 0.08346 -0.10959 -0.00282 -0.01157 0.16754 R21 R22 R23 R24 A1 1 -0.00012 -0.17037 0.01236 0.00274 0.02223 A2 A3 A4 A5 A6 1 -0.02616 0.00498 0.00976 0.05021 0.04492 A7 A8 A9 A10 A11 1 -0.01115 -0.05377 -0.04517 -0.04591 -0.04950 A12 A13 A14 A15 A16 1 -0.00872 -0.02207 -0.00672 0.02653 0.00909 A17 A18 D1 D2 D3 1 0.05447 0.04625 0.14567 -0.06028 0.14370 D4 D5 D6 D7 D8 1 -0.06225 0.15033 -0.06482 0.14267 -0.07249 D9 D10 D11 D12 D13 1 -0.05780 -0.05605 0.14690 0.14865 0.14117 D14 D15 D16 1 -0.07408 0.15260 -0.06265 RFO step: Lambda0=1.223192282D-07 Lambda=-1.68163535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01574848 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00005616 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00004 0.00000 0.00001 0.00001 2.03311 R2 2.62662 -0.00065 0.00000 -0.00107 -0.00106 2.62555 R3 2.62685 -0.00058 0.00000 -0.00159 -0.00159 2.62527 R4 5.24075 0.00022 0.00000 0.03349 0.03347 5.27422 R5 5.23930 0.00028 0.00000 0.03596 0.03594 5.27525 R6 2.02923 0.00064 0.00000 0.00364 0.00364 2.03288 R7 2.03363 -0.00003 0.00000 -0.00020 -0.00020 2.03343 R8 3.80205 0.00185 0.00000 0.03743 0.03745 3.83950 R9 4.51366 -0.00067 0.00000 0.01355 0.01355 4.52721 R10 5.24133 0.00023 0.00000 0.03187 0.03186 5.27319 R11 4.51434 -0.00066 0.00000 0.01216 0.01216 4.52650 R12 2.02923 0.00065 0.00000 0.00373 0.00374 2.03296 R13 2.03362 -0.00003 0.00000 -0.00013 -0.00013 2.03349 R14 3.80111 0.00175 0.00000 0.03958 0.03960 3.84071 R15 4.51295 -0.00063 0.00000 0.01335 0.01336 4.52631 R16 4.51346 -0.00064 0.00000 0.01261 0.01261 4.52607 R17 5.24111 0.00023 0.00000 0.03296 0.03294 5.27406 R18 2.03365 -0.00004 0.00000 -0.00021 -0.00021 2.03344 R19 2.02925 0.00063 0.00000 0.00372 0.00372 2.03297 R20 2.62686 -0.00058 0.00000 -0.00159 -0.00158 2.62528 R21 2.03309 -0.00004 0.00000 0.00004 0.00004 2.03313 R22 2.62661 -0.00061 0.00000 -0.00113 -0.00113 2.62548 R23 2.02901 0.00073 0.00000 0.00414 0.00415 2.03316 R24 2.03360 -0.00003 0.00000 -0.00011 -0.00011 2.03349 A1 2.06254 0.00036 0.00000 -0.00055 -0.00056 2.06199 A2 2.06256 0.00037 0.00000 -0.00057 -0.00058 2.06198 A3 2.10325 -0.00079 0.00000 -0.00054 -0.00054 2.10271 A4 2.07608 -0.00054 0.00000 -0.00378 -0.00378 2.07229 A5 2.07640 -0.00004 0.00000 -0.00046 -0.00047 2.07593 A6 1.98439 0.00033 0.00000 0.00234 0.00233 1.98672 A7 2.07555 -0.00049 0.00000 -0.00230 -0.00230 2.07326 A8 2.07644 -0.00007 0.00000 -0.00069 -0.00069 2.07575 A9 1.98449 0.00030 0.00000 0.00196 0.00195 1.98644 A10 1.98439 0.00032 0.00000 0.00236 0.00235 1.98674 A11 2.07630 -0.00004 0.00000 -0.00030 -0.00030 2.07599 A12 2.07591 -0.00054 0.00000 -0.00359 -0.00359 2.07232 A13 2.06257 0.00035 0.00000 -0.00054 -0.00055 2.06202 A14 2.10306 -0.00076 0.00000 -0.00005 -0.00005 2.10301 A15 2.06272 0.00034 0.00000 -0.00105 -0.00106 2.06166 A16 2.07555 -0.00048 0.00000 -0.00200 -0.00200 2.07356 A17 2.07659 -0.00006 0.00000 -0.00108 -0.00109 2.07550 A18 1.98463 0.00031 0.00000 0.00147 0.00146 1.98609 D1 2.86952 -0.00015 0.00000 -0.00296 -0.00296 2.86657 D2 0.31743 0.00020 0.00000 -0.00025 -0.00024 0.31718 D3 -0.62799 -0.00029 0.00000 -0.00826 -0.00827 -0.63626 D4 3.10309 0.00006 0.00000 -0.00555 -0.00555 3.09754 D5 -2.86932 0.00017 0.00000 0.00270 0.00270 -2.86662 D6 -0.31789 -0.00020 0.00000 0.00148 0.00148 -0.31641 D7 0.62820 0.00031 0.00000 0.00800 0.00801 0.63621 D8 -3.10355 -0.00006 0.00000 0.00678 0.00678 -3.09677 D9 -0.31750 -0.00020 0.00000 0.00001 0.00001 -0.31749 D10 -3.10321 -0.00007 0.00000 0.00536 0.00537 -3.09784 D11 -2.86911 0.00018 0.00000 0.00202 0.00202 -2.86709 D12 0.62836 0.00031 0.00000 0.00737 0.00738 0.63575 D13 -0.62785 -0.00027 0.00000 -0.00900 -0.00901 -0.63686 D14 3.10334 0.00006 0.00000 -0.00654 -0.00654 3.09680 D15 2.86966 -0.00014 0.00000 -0.00375 -0.00375 2.86591 D16 0.31766 0.00019 0.00000 -0.00129 -0.00128 0.31638 Item Value Threshold Converged? Maximum Force 0.001846 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.048839 0.001800 NO RMS Displacement 0.015778 0.001200 NO Predicted change in Energy=-8.471146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010400 -0.057362 -0.102340 2 1 0 -0.007753 0.122331 0.958420 3 6 0 1.193289 0.049059 -0.788047 4 1 0 1.263969 -0.368988 -1.776725 5 6 0 -1.218795 0.041128 -0.780606 6 1 0 -1.293741 -0.377067 -1.768957 7 1 0 -2.135874 -0.003108 -0.219404 8 1 0 2.114142 0.010160 -0.232720 9 1 0 -2.147593 2.023701 -1.931262 10 6 0 -1.227055 1.984536 -1.375422 11 1 0 -1.298202 2.402394 -0.386645 12 6 0 -0.023039 2.090647 -2.060311 13 1 0 -0.024990 1.910723 -3.121046 14 6 0 1.185213 1.992198 -1.381555 15 1 0 1.260347 2.411075 -0.393397 16 1 0 2.102347 2.036291 -1.942677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389384 2.120853 0.000000 4 H 2.127132 3.056090 1.075752 0.000000 5 C 1.389231 2.120714 2.412108 2.706393 0.000000 6 H 2.127624 3.056427 2.707228 2.557734 1.075798 7 H 2.129387 2.435551 3.377782 3.757399 1.076076 8 H 2.129609 2.435946 1.076044 1.802914 3.377810 9 H 3.499053 4.067479 4.045695 4.169843 2.473312 10 C 2.696355 3.225108 3.154226 3.450408 2.032414 11 H 2.790997 2.945020 3.450629 4.022139 2.395222 12 C 2.906502 3.603781 2.695587 2.790450 2.695923 13 H 3.603631 4.454289 3.223799 2.943755 3.224627 14 C 2.695658 3.224136 2.031774 2.395320 3.153897 15 H 2.791540 2.945138 2.395697 3.105215 3.451481 16 H 3.497703 4.065972 2.471568 2.552604 4.044882 6 7 8 9 10 6 H 0.000000 7 H 1.802816 0.000000 8 H 3.758142 4.250058 0.000000 9 H 2.553251 2.653026 5.010167 0.000000 10 C 2.395095 2.472460 4.045679 1.076049 0.000000 11 H 3.104225 2.552667 4.170200 1.802975 1.075802 12 C 2.790910 3.498116 3.498007 2.129522 1.389239 13 H 2.944802 4.066707 4.065765 2.435938 2.120757 14 C 3.450899 4.044930 2.472085 3.377982 2.412287 15 H 4.023588 4.170477 2.553267 3.758875 2.708039 16 H 4.169879 5.009126 2.651282 4.249974 3.377776 11 12 13 14 15 11 H 0.000000 12 C 2.127060 0.000000 13 H 3.056102 1.075888 0.000000 14 C 2.706558 1.389344 2.120627 0.000000 15 H 2.558573 2.127994 3.056553 1.075899 0.000000 16 H 3.757526 2.129333 2.435135 1.076075 1.802691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427598 0.001492 0.272363 2 1 0 -1.829488 0.001728 1.270358 3 6 0 -0.984610 -1.204979 -0.255440 4 1 0 -0.823951 -1.277289 -1.316667 5 6 0 -0.982287 1.207129 -0.254990 6 1 0 -0.821141 1.280443 -1.316120 7 1 0 -1.308680 2.126306 0.199455 8 1 0 -1.313269 -2.123749 0.198117 9 1 0 1.314267 2.123626 -0.198907 10 6 0 0.985114 1.205173 0.254948 11 1 0 0.824245 1.277953 1.316161 12 6 0 1.427408 -0.001620 -0.272320 13 1 0 1.829084 -0.002551 -1.270414 14 6 0 0.981876 -1.207112 0.255472 15 1 0 0.821412 -1.280618 1.316796 16 1 0 1.308106 -2.126343 -0.198979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981139 3.9780772 2.4487982 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 231.1890192485 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) = -231.619154181 A.U. after 12 cycles Convg = 0.7391D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058252 0.004075809 -0.000967930 2 1 -0.000003015 0.000041626 0.000062202 3 6 0.000321068 -0.000993789 -0.002501390 4 1 0.000087648 0.000487910 0.000999789 5 6 -0.000444998 -0.001146614 -0.002468063 6 1 0.000001285 0.000471507 0.001053315 7 1 -0.000067462 0.000406303 -0.000245264 8 1 0.000075483 0.000400664 -0.000234834 9 1 -0.000072712 -0.000471585 0.000247109 10 6 -0.000224434 0.001227152 0.002550614 11 1 -0.000086625 -0.000492654 -0.001040169 12 6 -0.000057414 -0.004031784 0.000936368 13 1 -0.000012082 -0.000036776 -0.000059959 14 6 0.000526066 0.000971131 0.002537588 15 1 -0.000054798 -0.000532497 -0.001095908 16 1 0.000070244 -0.000376401 0.000226532 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075809 RMS 0.001222242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004277265 RMS 0.001309602 Search for a saddle point. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 Eigenvalues --- -0.10032 -0.02490 0.01199 0.01631 0.01710 Eigenvalues --- 0.02410 0.02457 0.02694 0.02960 0.03083 Eigenvalues --- 0.03123 0.04915 0.05250 0.05470 0.08576 Eigenvalues --- 0.08798 0.10401 0.12287 0.12295 0.12310 Eigenvalues --- 0.12472 0.13194 0.13347 0.15477 0.17114 Eigenvalues --- 0.18305 0.19935 0.24936 0.29449 0.37607 Eigenvalues --- 0.38159 0.39175 0.39201 0.39502 0.40236 Eigenvalues --- 0.40314 0.40344 0.40383 0.41179 0.48391 Eigenvalues --- 0.50645 0.554281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00002 -0.16859 0.16955 -0.11526 0.11243 R6 R7 R8 R9 R10 1 0.01259 0.00280 0.53912 -0.08596 0.11284 R11 R12 R13 R14 R15 1 -0.09109 -0.01095 -0.00265 -0.53686 0.08835 R16 R17 R18 R19 R20 1 0.08056 -0.11235 -0.00283 -0.01137 0.16704 R21 R22 R23 R24 A1 1 -0.00016 -0.17016 0.01259 0.00271 0.02278 A2 A3 A4 A5 A6 1 -0.02569 0.00413 0.00953 0.05053 0.04544 A7 A8 A9 A10 A11 1 -0.01206 -0.05351 -0.04479 -0.04561 -0.04932 A12 A13 A14 A15 A16 1 -0.00968 -0.02166 -0.00749 0.02702 0.00891 A17 A18 D1 D2 D3 1 0.05475 0.04671 0.14546 -0.05995 0.14397 D4 D5 D6 D7 D8 1 -0.06144 0.14935 -0.06507 0.14105 -0.07337 D9 D10 D11 D12 D13 1 -0.05790 -0.05685 0.14603 0.14709 0.14169 D14 D15 D16 1 -0.07317 0.15257 -0.06228 RFO step: Lambda0=4.289646156D-08 Lambda=-2.49660322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.03545963 RMS(Int)= 0.00059554 Iteration 2 RMS(Cart)= 0.00085560 RMS(Int)= 0.00005225 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00005225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00007 0.00000 0.00125 0.00125 2.03436 R2 2.62555 0.00062 0.00000 0.00413 0.00418 2.62974 R3 2.62527 0.00059 0.00000 0.00442 0.00448 2.62974 R4 5.27422 -0.00113 0.00000 0.09836 0.09825 5.37248 R5 5.27525 -0.00103 0.00000 0.11092 0.11082 5.38607 R6 2.03288 -0.00190 0.00000 -0.00368 -0.00367 2.02921 R7 2.03343 -0.00007 0.00000 0.00085 0.00085 2.03427 R8 3.83950 -0.00428 0.00000 0.02564 0.02575 3.86525 R9 4.52721 0.00205 0.00000 0.10050 0.10053 4.62774 R10 5.27319 -0.00108 0.00000 0.09488 0.09476 5.36795 R11 4.52650 0.00204 0.00000 0.09052 0.09058 4.61708 R12 2.03296 -0.00198 0.00000 -0.00424 -0.00423 2.02874 R13 2.03349 -0.00009 0.00000 0.00076 0.00076 2.03424 R14 3.84071 -0.00425 0.00000 0.02541 0.02554 3.86625 R15 4.52631 0.00212 0.00000 0.09984 0.09987 4.62619 R16 4.52607 0.00210 0.00000 0.09846 0.09850 4.62457 R17 5.27406 -0.00104 0.00000 0.09630 0.09618 5.37024 R18 2.03344 -0.00008 0.00000 0.00082 0.00082 2.03426 R19 2.03297 -0.00196 0.00000 -0.00415 -0.00413 2.02884 R20 2.62528 0.00056 0.00000 0.00422 0.00427 2.62955 R21 2.03313 0.00007 0.00000 0.00124 0.00124 2.03438 R22 2.62548 0.00062 0.00000 0.00410 0.00415 2.62963 R23 2.03316 -0.00203 0.00000 -0.00396 -0.00395 2.02921 R24 2.03349 -0.00007 0.00000 0.00086 0.00086 2.03435 A1 2.06199 -0.00088 0.00000 -0.01211 -0.01215 2.04984 A2 2.06198 -0.00090 0.00000 -0.01195 -0.01198 2.05000 A3 2.10271 0.00196 0.00000 0.02188 0.02196 2.12467 A4 2.07229 0.00128 0.00000 0.01907 0.01912 2.09141 A5 2.07593 0.00007 0.00000 -0.00678 -0.00680 2.06913 A6 1.98672 -0.00059 0.00000 -0.01138 -0.01140 1.97532 A7 2.07326 0.00117 0.00000 0.01894 0.01898 2.09224 A8 2.07575 0.00013 0.00000 -0.00597 -0.00600 2.06976 A9 1.98644 -0.00053 0.00000 -0.01111 -0.01113 1.97531 A10 1.98674 -0.00061 0.00000 -0.01187 -0.01189 1.97486 A11 2.07599 0.00009 0.00000 -0.00667 -0.00669 2.06930 A12 2.07232 0.00132 0.00000 0.02027 0.02030 2.09263 A13 2.06202 -0.00085 0.00000 -0.01204 -0.01207 2.04995 A14 2.10301 0.00190 0.00000 0.02171 0.02177 2.12479 A15 2.06166 -0.00086 0.00000 -0.01206 -0.01209 2.04958 A16 2.07356 0.00110 0.00000 0.01835 0.01838 2.09194 A17 2.07550 0.00013 0.00000 -0.00672 -0.00673 2.06877 A18 1.98609 -0.00049 0.00000 -0.01117 -0.01119 1.97490 D1 2.86657 0.00052 0.00000 -0.01495 -0.01497 2.85160 D2 0.31718 -0.00065 0.00000 -0.01284 -0.01282 0.30436 D3 -0.63626 0.00089 0.00000 -0.02428 -0.02436 -0.66062 D4 3.09754 -0.00028 0.00000 -0.02218 -0.02221 3.07533 D5 -2.86662 -0.00056 0.00000 0.01608 0.01612 -2.85050 D6 -0.31641 0.00065 0.00000 0.01580 0.01578 -0.30064 D7 0.63621 -0.00094 0.00000 0.02545 0.02554 0.66175 D8 -3.09677 0.00027 0.00000 0.02517 0.02520 -3.07157 D9 -0.31749 0.00072 0.00000 0.01303 0.01301 -0.30448 D10 -3.09784 0.00035 0.00000 0.02302 0.02305 -3.07479 D11 -2.86709 -0.00053 0.00000 0.01381 0.01384 -2.85325 D12 0.63575 -0.00089 0.00000 0.02379 0.02388 0.65963 D13 -0.63686 0.00094 0.00000 -0.02780 -0.02789 -0.66475 D14 3.09680 -0.00024 0.00000 -0.02495 -0.02499 3.07181 D15 2.86591 0.00057 0.00000 -0.01782 -0.01785 2.84805 D16 0.31638 -0.00061 0.00000 -0.01497 -0.01495 0.30143 Item Value Threshold Converged? Maximum Force 0.004277 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.090646 0.001800 NO RMS Displacement 0.035839 0.001200 NO Predicted change in Energy=-1.505574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011509 -0.061985 -0.130941 2 1 0 -0.010551 0.137552 0.926943 3 6 0 1.202576 0.038052 -0.803645 4 1 0 1.311282 -0.400780 -1.777644 5 6 0 -1.228508 0.028133 -0.799777 6 1 0 -1.337856 -0.412112 -1.772793 7 1 0 -2.136508 0.009505 -0.221859 8 1 0 2.112319 0.023241 -0.228335 9 1 0 -2.146803 2.010548 -1.928529 10 6 0 -1.235560 1.997109 -1.355576 11 1 0 -1.342345 2.437669 -0.382357 12 6 0 -0.023156 2.093973 -2.031568 13 1 0 -0.026719 1.890697 -3.088742 14 6 0 1.195455 2.004706 -1.365686 15 1 0 1.308315 2.450337 -0.395249 16 1 0 2.101435 2.021072 -1.946938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076538 0.000000 3 C 1.391597 2.115777 0.000000 4 H 2.139204 3.058078 1.073809 0.000000 5 C 1.391599 2.115882 2.431107 2.755127 0.000000 6 H 2.139501 3.058177 2.756028 2.649167 1.073561 7 H 2.128144 2.419883 3.389509 3.804742 1.076476 8 H 2.127768 2.419569 1.076492 1.794941 3.389350 9 H 3.476520 4.028077 4.046534 4.218485 2.459130 10 C 2.690335 3.188808 3.176010 3.523410 2.045931 11 H 2.842991 2.962849 3.523104 4.128602 2.448073 12 C 2.874139 3.546904 2.690171 2.840597 2.690331 13 H 3.544261 4.381724 3.188279 2.959745 3.186346 14 C 2.693060 3.193253 2.045402 2.443254 3.178474 15 H 2.850185 2.972638 2.448895 3.168579 3.530749 16 H 3.478722 4.033277 2.459153 2.553109 4.046765 6 7 8 9 10 6 H 0.000000 7 H 1.794715 0.000000 8 H 3.805075 4.248854 0.000000 9 H 2.558893 2.630019 4.998016 0.000000 10 C 2.447220 2.459185 4.046619 1.076484 0.000000 11 H 3.170897 2.559772 4.217569 1.794500 1.073616 12 C 2.841807 3.476537 3.478481 2.127781 1.391500 13 H 2.958670 4.026054 4.030484 2.419755 2.115770 14 C 3.524828 4.048598 2.461791 3.389323 2.431048 15 H 4.134424 4.225462 2.562241 3.805548 2.756618 16 H 4.216567 4.998245 2.635345 4.248290 3.389073 11 12 13 14 15 11 H 0.000000 12 C 2.139692 0.000000 13 H 3.058524 1.076546 0.000000 14 C 2.755870 1.391539 2.115568 0.000000 15 H 2.650721 2.139473 3.057845 1.073812 0.000000 16 H 3.805402 2.127525 2.418626 1.076532 1.794727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409374 0.017793 -0.282927 2 1 0 -1.766039 0.021249 -1.298659 3 6 0 -0.975151 1.228385 0.248541 4 1 0 -0.866638 1.336874 1.311331 5 6 0 -1.007631 -1.202502 0.251891 6 1 0 -0.902802 -1.312044 1.314691 7 1 0 -1.321176 -2.108057 -0.238477 8 1 0 -1.267670 2.140458 -0.242773 9 1 0 1.265173 -2.141373 0.237644 10 6 0 0.975035 -1.227822 -0.252318 11 1 0 0.868425 -1.334405 -1.315297 12 6 0 1.408141 -0.018897 0.283586 13 1 0 1.761190 -0.024924 1.300577 14 6 0 1.008628 1.202992 -0.249100 15 1 0 0.909784 1.315991 -1.312365 16 1 0 1.321865 2.106533 0.245287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5242018 3.9929636 2.4385981 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 230.6122626532 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) = -231.618113462 A.U. after 12 cycles Convg = 0.6222D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120857 0.001447618 -0.000453742 2 1 -0.000018930 -0.000072380 -0.000196328 3 6 -0.001596897 0.001949517 0.004346827 4 1 -0.002047202 0.002764789 -0.002032109 5 6 0.001758023 0.002211977 0.004876841 6 1 0.002067218 0.002924175 -0.002288092 7 1 0.000444926 -0.000896267 0.000511074 8 1 -0.000398979 -0.000682964 0.000424538 9 1 0.000415613 0.000802271 -0.000500700 10 6 0.001569144 -0.002030758 -0.004976929 11 1 0.002167677 -0.002920596 0.002261090 12 6 -0.000111947 -0.001258013 0.000523926 13 1 -0.000055860 0.000085512 0.000191522 14 6 -0.001536692 -0.002061733 -0.004480759 15 1 -0.002104415 -0.003092160 0.002235975 16 1 -0.000430823 0.000829013 -0.000443135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976929 RMS 0.002015020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005885381 RMS 0.002254615 Search for a saddle point. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.10028 0.00676 0.01199 0.01628 0.01708 Eigenvalues --- 0.02410 0.02457 0.02733 0.02960 0.03085 Eigenvalues --- 0.03125 0.04927 0.05252 0.05477 0.08606 Eigenvalues --- 0.08818 0.10360 0.12291 0.12292 0.12316 Eigenvalues --- 0.12491 0.13080 0.13337 0.15452 0.16885 Eigenvalues --- 0.18982 0.19829 0.26343 0.29420 0.37313 Eigenvalues --- 0.37718 0.39175 0.39208 0.39482 0.40236 Eigenvalues --- 0.40313 0.40344 0.40384 0.42283 0.48361 Eigenvalues --- 0.50783 0.553431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.17069 -0.17225 0.12182 -0.11201 R6 R7 R8 R9 R10 1 -0.01222 -0.00284 -0.53091 0.08588 -0.11307 R11 R12 R13 R14 R15 1 0.09180 0.01095 0.00269 0.53150 -0.08407 R16 R17 R18 R19 R20 1 -0.07698 0.11877 0.00288 0.01131 -0.16979 R21 R22 R23 R24 A1 1 0.00018 0.17225 -0.01205 -0.00275 -0.02245 A2 A3 A4 A5 A6 1 0.02528 -0.00409 -0.00842 -0.05144 -0.04622 A7 A8 A9 A10 A11 1 0.01074 0.05421 0.04549 0.04646 0.05016 A12 A13 A14 A15 A16 1 0.00839 0.02133 0.00731 -0.02650 -0.00827 A17 A18 D1 D2 D3 1 -0.05567 -0.04748 -0.14932 0.05966 -0.14798 D4 D5 D6 D7 D8 1 0.06101 -0.15239 0.06554 -0.14410 0.07383 D9 D10 D11 D12 D13 1 0.05828 0.05728 -0.14964 -0.15064 -0.14637 D14 D15 D16 1 0.07264 -0.15704 0.06196 RFO step: Lambda0=8.101225285D-07 Lambda=-2.32043420D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.02663976 RMS(Int)= 0.00030365 Iteration 2 RMS(Cart)= 0.00030139 RMS(Int)= 0.00005712 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03436 -0.00021 0.00000 -0.00096 -0.00096 2.03340 R2 2.62974 -0.00292 0.00000 -0.00206 -0.00200 2.62774 R3 2.62974 -0.00325 0.00000 -0.00225 -0.00219 2.62755 R4 5.37248 -0.00143 0.00000 -0.10564 -0.10576 5.26671 R5 5.38607 -0.00175 0.00000 -0.11737 -0.11749 5.26858 R6 2.02921 0.00306 0.00000 -0.00085 -0.00084 2.02837 R7 2.03427 -0.00010 0.00000 -0.00054 -0.00054 2.03373 R8 3.86525 0.00553 0.00000 -0.04978 -0.04965 3.81560 R9 4.62774 -0.00384 0.00000 -0.09042 -0.09038 4.53736 R10 5.36795 -0.00151 0.00000 -0.10116 -0.10128 5.26667 R11 4.61708 -0.00369 0.00000 -0.08069 -0.08064 4.53644 R12 2.02874 0.00335 0.00000 -0.00060 -0.00059 2.02815 R13 2.03424 -0.00009 0.00000 -0.00052 -0.00052 2.03373 R14 3.86625 0.00589 0.00000 -0.04909 -0.04896 3.81729 R15 4.62619 -0.00402 0.00000 -0.08783 -0.08778 4.53841 R16 4.62457 -0.00396 0.00000 -0.08655 -0.08652 4.53806 R17 5.37024 -0.00140 0.00000 -0.10363 -0.10375 5.26649 R18 2.03426 -0.00008 0.00000 -0.00051 -0.00051 2.03375 R19 2.02884 0.00337 0.00000 -0.00073 -0.00072 2.02812 R20 2.62955 -0.00317 0.00000 -0.00212 -0.00206 2.62750 R21 2.03438 -0.00020 0.00000 -0.00099 -0.00099 2.03339 R22 2.62963 -0.00283 0.00000 -0.00194 -0.00188 2.62775 R23 2.02921 0.00326 0.00000 -0.00101 -0.00100 2.02821 R24 2.03435 -0.00011 0.00000 -0.00061 -0.00061 2.03374 A1 2.04984 0.00183 0.00000 0.00951 0.00946 2.05929 A2 2.05000 0.00173 0.00000 0.00960 0.00955 2.05955 A3 2.12467 -0.00368 0.00000 -0.01584 -0.01577 2.10890 A4 2.09141 -0.00232 0.00000 -0.01054 -0.01050 2.08091 A5 2.06913 -0.00014 0.00000 0.00590 0.00588 2.07501 A6 1.97532 0.00134 0.00000 0.00718 0.00715 1.98247 A7 2.09224 -0.00238 0.00000 -0.01109 -0.01106 2.08118 A8 2.06976 -0.00027 0.00000 0.00602 0.00599 2.07575 A9 1.97531 0.00146 0.00000 0.00740 0.00737 1.98268 A10 1.97486 0.00149 0.00000 0.00756 0.00754 1.98239 A11 2.06930 -0.00018 0.00000 0.00611 0.00608 2.07538 A12 2.09263 -0.00251 0.00000 -0.01114 -0.01110 2.08153 A13 2.04995 0.00165 0.00000 0.00972 0.00967 2.05962 A14 2.12479 -0.00351 0.00000 -0.01615 -0.01609 2.10870 A15 2.04958 0.00176 0.00000 0.00983 0.00978 2.05936 A16 2.09194 -0.00228 0.00000 -0.01112 -0.01108 2.08086 A17 2.06877 -0.00023 0.00000 0.00658 0.00656 2.07533 A18 1.97490 0.00134 0.00000 0.00778 0.00775 1.98265 D1 2.85160 -0.00074 0.00000 0.01679 0.01676 2.86836 D2 0.30436 0.00085 0.00000 0.00972 0.00975 0.31411 D3 -0.66062 -0.00070 0.00000 0.02898 0.02889 -0.63173 D4 3.07533 0.00090 0.00000 0.02191 0.02187 3.09720 D5 -2.85050 0.00066 0.00000 -0.01856 -0.01853 -2.86903 D6 -0.30064 -0.00105 0.00000 -0.01180 -0.01182 -0.31246 D7 0.66175 0.00059 0.00000 -0.03073 -0.03063 0.63112 D8 -3.07157 -0.00112 0.00000 -0.02396 -0.02392 -3.09550 D9 -0.30448 -0.00095 0.00000 -0.00884 -0.00886 -0.31335 D10 -3.07479 -0.00107 0.00000 -0.02144 -0.02141 -3.09619 D11 -2.85325 0.00074 0.00000 -0.01604 -0.01601 -2.86926 D12 0.65963 0.00062 0.00000 -0.02864 -0.02855 0.63108 D13 -0.66475 -0.00063 0.00000 0.03292 0.03283 -0.63192 D14 3.07181 0.00105 0.00000 0.02436 0.02432 3.09614 D15 2.84805 -0.00072 0.00000 0.02035 0.02031 2.86836 D16 0.30143 0.00096 0.00000 0.01178 0.01181 0.31324 Item Value Threshold Converged? Maximum Force 0.005885 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.066776 0.001800 NO RMS Displacement 0.026618 0.001200 NO Predicted change in Energy=-1.201084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010761 -0.044093 -0.117276 2 1 0 -0.008407 0.149473 0.941198 3 6 0 1.196296 0.051968 -0.800930 4 1 0 1.277669 -0.373414 -1.783041 5 6 0 -1.222097 0.043471 -0.794271 6 1 0 -1.305952 -0.381860 -1.776070 7 1 0 -2.137718 0.008210 -0.229819 8 1 0 2.114842 0.021472 -0.240966 9 1 0 -2.148634 2.011996 -1.920514 10 6 0 -1.229587 1.982257 -1.361317 11 1 0 -1.310625 2.407289 -0.379170 12 6 0 -0.022987 2.077445 -2.045641 13 1 0 -0.025657 1.883299 -3.103999 14 6 0 1.188649 1.989517 -1.369016 15 1 0 1.272979 2.415966 -0.387707 16 1 0 2.103856 2.024723 -1.934155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076029 0.000000 3 C 1.390539 2.120336 0.000000 4 H 2.131498 3.057594 1.073366 0.000000 5 C 1.390440 2.120409 2.418417 2.720347 0.000000 6 H 2.131479 3.057692 2.720358 2.583644 1.073251 7 H 2.130574 2.434174 3.382858 3.771340 1.076203 8 H 2.130209 2.433533 1.076205 1.798552 3.382572 9 H 3.471264 4.029759 4.035311 4.177157 2.449895 10 C 2.671941 3.186213 3.150390 3.466031 2.020022 11 H 2.787025 2.921793 3.465555 4.049991 2.401621 12 C 2.866996 3.555066 2.671799 2.787001 2.672235 13 H 3.554656 4.401144 3.186074 2.921702 3.186107 14 C 2.672266 3.186814 2.019127 2.400580 3.151050 15 H 2.788012 2.923170 2.401066 3.118913 3.466905 16 H 3.471693 4.030616 2.449413 2.540960 4.035673 6 7 8 9 10 6 H 0.000000 7 H 1.798578 0.000000 8 H 3.771081 4.252595 0.000000 9 H 2.541954 2.621780 4.996028 0.000000 10 C 2.401437 2.449867 4.035477 1.076212 0.000000 11 H 3.119408 2.542040 4.176727 1.798404 1.073234 12 C 2.786907 3.471459 3.471914 2.130333 1.390412 13 H 2.921215 4.029599 4.030520 2.433975 2.120420 14 C 3.465855 4.035847 2.450210 3.382619 2.418259 15 H 4.050465 4.177926 2.542414 3.770958 2.720084 16 H 4.176532 4.996202 2.622979 4.252531 3.382572 11 12 13 14 15 11 H 0.000000 12 C 2.131650 0.000000 13 H 3.057843 1.076021 0.000000 14 C 2.720422 1.390544 2.120375 0.000000 15 H 2.583632 2.131401 3.057521 1.073283 0.000000 16 H 3.771341 2.130415 2.433796 1.076209 1.798591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405912 0.003941 -0.279966 2 1 0 -1.785214 0.004926 -1.286926 3 6 0 -0.972978 1.212025 0.255479 4 1 0 -0.831815 1.294509 1.316320 5 6 0 -0.980589 -1.206380 0.256269 6 1 0 -0.839330 -1.289124 1.316961 7 1 0 -1.300382 -2.122820 -0.208577 8 1 0 -1.288729 2.129759 -0.209582 9 1 0 1.288009 -2.130050 0.208448 10 6 0 0.973301 -1.211813 -0.256346 11 1 0 0.831819 -1.293962 -1.317037 12 6 0 1.405831 -0.004186 0.280123 13 1 0 1.784577 -0.005487 1.287283 14 6 0 0.980386 1.206435 -0.255607 15 1 0 0.840338 1.289656 -1.316455 16 1 0 1.300487 2.122463 0.209856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674899 4.0508426 2.4727540 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 231.7019718961 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) = -231.619211287 A.U. after 11 cycles Convg = 0.4750D-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 -0.000145289 -0.001132631 -0.000226821 2 1 -0.000018620 -0.000134783 -0.000071980 3 6 -0.000807651 0.000899080 0.002267026 4 1 -0.000703725 0.000337941 -0.000973467 5 6 0.000960844 0.000899421 0.002488966 6 1 0.000695743 0.000352178 -0.001053142 7 1 0.000244857 -0.000396970 0.000270629 8 1 -0.000199894 -0.000321756 0.000232930 9 1 0.000224725 0.000367188 -0.000261478 10 6 0.000834753 -0.000831443 -0.002583843 11 1 0.000748234 -0.000347801 0.001067158 12 6 -0.000088709 0.001147980 0.000284441 13 1 -0.000026463 0.000138948 0.000070015 14 6 -0.000813185 -0.001023802 -0.002307566 15 1 -0.000679972 -0.000342918 0.001041776 16 1 -0.000225647 0.000389365 -0.000244644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583843 RMS 0.000915153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003394579 RMS 0.001140834 Search for a saddle point. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 Eigenvalues --- -0.10041 0.01199 0.01297 0.01630 0.01710 Eigenvalues --- 0.02383 0.02411 0.02651 0.02955 0.03086 Eigenvalues --- 0.03128 0.04963 0.05256 0.05474 0.08593 Eigenvalues --- 0.08801 0.10437 0.12292 0.12297 0.12316 Eigenvalues --- 0.12510 0.13186 0.13348 0.15484 0.17073 Eigenvalues --- 0.19740 0.19887 0.29152 0.29501 0.37405 Eigenvalues --- 0.37949 0.39175 0.39218 0.39458 0.40236 Eigenvalues --- 0.40314 0.40344 0.40384 0.46164 0.48385 Eigenvalues --- 0.53102 0.554301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00002 -0.16945 0.17053 -0.11681 0.11273 R6 R7 R8 R9 R10 1 0.01290 0.00282 0.53632 -0.08764 0.11317 R11 R12 R13 R14 R15 1 -0.09273 -0.01043 -0.00265 -0.53490 0.08457 R16 R17 R18 R19 R20 1 0.07707 -0.11394 -0.00284 -0.01083 0.16799 R21 R22 R23 R24 A1 1 -0.00020 -0.17104 0.01298 0.00274 0.02291 A2 A3 A4 A5 A6 1 -0.02531 0.00332 0.00775 0.05042 0.04539 A7 A8 A9 A10 A11 1 -0.01215 -0.05358 -0.04452 -0.04528 -0.04934 A12 A13 A14 A15 A16 1 -0.00992 -0.02126 -0.00830 0.02717 0.00716 A17 A18 D1 D2 D3 1 0.05453 0.04653 0.14615 -0.05903 0.14395 D4 D5 D6 D7 D8 1 -0.06123 0.15160 -0.06660 0.14420 -0.07400 D9 D10 D11 D12 D13 1 -0.05936 -0.05743 0.14832 0.15026 0.14161 D14 D15 D16 1 -0.07286 0.15320 -0.06127 RFO step: Lambda0=2.143925436D-07 Lambda=-2.28237279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01036118 RMS(Int)= 0.00005358 Iteration 2 RMS(Cart)= 0.00006210 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00010 0.00000 -0.00030 -0.00030 2.03310 R2 2.62774 -0.00144 0.00000 -0.00214 -0.00214 2.62560 R3 2.62755 -0.00166 0.00000 -0.00218 -0.00218 2.62537 R4 5.26671 -0.00007 0.00000 -0.02004 -0.02004 5.24668 R5 5.26858 -0.00015 0.00000 -0.02116 -0.02116 5.24742 R6 2.02837 0.00162 0.00000 0.00183 0.00184 2.03020 R7 2.03373 -0.00004 0.00000 -0.00035 -0.00035 2.03338 R8 3.81560 0.00317 0.00000 -0.00092 -0.00092 3.81468 R9 4.53736 -0.00161 0.00000 -0.01885 -0.01884 4.51851 R10 5.26667 -0.00012 0.00000 -0.01912 -0.01913 5.24754 R11 4.53644 -0.00159 0.00000 -0.01817 -0.01818 4.51826 R12 2.02815 0.00170 0.00000 0.00190 0.00189 2.03004 R13 2.03373 -0.00005 0.00000 -0.00038 -0.00038 2.03335 R14 3.81729 0.00339 0.00000 -0.00166 -0.00166 3.81563 R15 4.53841 -0.00168 0.00000 -0.01827 -0.01827 4.52013 R16 4.53806 -0.00166 0.00000 -0.01768 -0.01768 4.52038 R17 5.26649 -0.00008 0.00000 -0.01957 -0.01957 5.24692 R18 2.03375 -0.00005 0.00000 -0.00039 -0.00039 2.03335 R19 2.02812 0.00173 0.00000 0.00197 0.00197 2.03009 R20 2.62750 -0.00162 0.00000 -0.00210 -0.00209 2.62540 R21 2.03339 -0.00009 0.00000 -0.00029 -0.00029 2.03310 R22 2.62775 -0.00143 0.00000 -0.00221 -0.00221 2.62554 R23 2.02821 0.00170 0.00000 0.00190 0.00190 2.03011 R24 2.03374 -0.00005 0.00000 -0.00037 -0.00037 2.03337 A1 2.05929 0.00089 0.00000 0.00369 0.00369 2.06298 A2 2.05955 0.00084 0.00000 0.00344 0.00344 2.06299 A3 2.10890 -0.00184 0.00000 -0.00633 -0.00633 2.10257 A4 2.08091 -0.00125 0.00000 -0.00695 -0.00695 2.07397 A5 2.07501 -0.00010 0.00000 0.00201 0.00201 2.07701 A6 1.98247 0.00068 0.00000 0.00401 0.00401 1.98648 A7 2.08118 -0.00124 0.00000 -0.00721 -0.00722 2.07397 A8 2.07575 -0.00019 0.00000 0.00120 0.00120 2.07695 A9 1.98268 0.00072 0.00000 0.00383 0.00383 1.98651 A10 1.98239 0.00075 0.00000 0.00410 0.00410 1.98649 A11 2.07538 -0.00012 0.00000 0.00170 0.00170 2.07709 A12 2.08153 -0.00132 0.00000 -0.00752 -0.00752 2.07400 A13 2.05962 0.00080 0.00000 0.00341 0.00341 2.06304 A14 2.10870 -0.00175 0.00000 -0.00617 -0.00617 2.10253 A15 2.05936 0.00085 0.00000 0.00362 0.00362 2.06298 A16 2.08086 -0.00122 0.00000 -0.00707 -0.00707 2.07379 A17 2.07533 -0.00016 0.00000 0.00149 0.00149 2.07682 A18 1.98265 0.00067 0.00000 0.00385 0.00385 1.98649 D1 2.86836 -0.00051 0.00000 0.00149 0.00149 2.86985 D2 0.31411 0.00050 0.00000 0.00188 0.00188 0.31599 D3 -0.63173 -0.00067 0.00000 0.00475 0.00475 -0.62698 D4 3.09720 0.00034 0.00000 0.00514 0.00514 3.10234 D5 -2.86903 0.00050 0.00000 -0.00083 -0.00083 -2.86986 D6 -0.31246 -0.00056 0.00000 -0.00360 -0.00360 -0.31606 D7 0.63112 0.00065 0.00000 -0.00414 -0.00414 0.62697 D8 -3.09550 -0.00042 0.00000 -0.00691 -0.00691 -3.10241 D9 -0.31335 -0.00053 0.00000 -0.00251 -0.00251 -0.31586 D10 -3.09619 -0.00041 0.00000 -0.00599 -0.00599 -3.10219 D11 -2.86926 0.00051 0.00000 -0.00070 -0.00070 -2.86995 D12 0.63108 0.00063 0.00000 -0.00418 -0.00418 0.62690 D13 -0.63192 -0.00068 0.00000 0.00467 0.00467 -0.62725 D14 3.09614 0.00041 0.00000 0.00659 0.00659 3.10273 D15 2.86836 -0.00054 0.00000 0.00123 0.00123 2.86959 D16 0.31324 0.00054 0.00000 0.00315 0.00315 0.31638 Item Value Threshold Converged? Maximum Force 0.003395 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.027788 0.001800 NO RMS Displacement 0.010348 0.001200 NO Predicted change in Energy=-1.144286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010808 -0.044754 -0.108895 2 1 0 -0.008666 0.141853 0.950665 3 6 0 1.193194 0.053531 -0.795316 4 1 0 1.263330 -0.367560 -1.781198 5 6 0 -1.218864 0.045655 -0.789003 6 1 0 -1.291354 -0.375861 -1.774442 7 1 0 -2.136966 0.002944 -0.229502 8 1 0 2.114494 0.016887 -0.240628 9 1 0 -2.148237 2.017240 -1.920844 10 6 0 -1.226569 1.980345 -1.366813 11 1 0 -1.295920 2.401270 -0.380869 12 6 0 -0.023062 2.078224 -2.053948 13 1 0 -0.025899 1.891705 -3.113521 14 6 0 1.185444 1.987276 -1.374530 15 1 0 1.258583 2.408973 -0.389178 16 1 0 2.103167 2.029994 -1.934671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.389408 2.121489 0.000000 4 H 2.127023 3.056231 1.074337 0.000000 5 C 1.389287 2.121386 2.412079 2.704900 0.000000 6 H 2.126846 3.056063 2.704819 2.554706 1.074253 7 H 2.130110 2.437570 3.378264 3.755934 1.076000 8 H 2.130274 2.437746 1.076018 1.801565 3.378287 9 H 3.479020 4.042327 4.035856 4.164800 2.456002 10 C 2.676090 3.199069 3.145549 3.447313 2.019145 11 H 2.776421 2.921467 3.446641 4.022077 2.391951 12 C 2.879308 3.574554 2.676344 2.776879 2.676072 13 H 3.574616 4.424917 3.199867 2.922580 3.199132 14 C 2.676191 3.199690 2.018643 2.390962 3.145382 15 H 2.776813 2.922488 2.391095 3.105943 3.447155 16 H 3.479501 4.043523 2.456133 2.545024 4.035597 6 7 8 9 10 6 H 0.000000 7 H 1.801497 0.000000 8 H 3.755880 4.251498 0.000000 9 H 2.546098 2.630238 4.999542 0.000000 10 C 2.392084 2.456097 4.035612 1.076004 0.000000 11 H 3.107173 2.546024 4.163638 1.801512 1.074278 12 C 2.776549 3.479077 3.479423 2.130213 1.389303 13 H 2.921706 4.042473 4.043481 2.437736 2.121428 14 C 3.446574 4.035724 2.455870 3.378282 2.412035 15 H 4.021994 4.164640 2.544942 3.755780 2.704714 16 H 4.163722 4.999526 2.631066 4.251446 3.378176 11 12 13 14 15 11 H 0.000000 12 C 2.126903 0.000000 13 H 3.056141 1.075869 0.000000 14 C 2.704796 1.389377 2.121456 0.000000 15 H 2.554528 2.126845 3.056061 1.074289 0.000000 16 H 3.755788 2.130119 2.437567 1.076011 1.801527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412663 -0.000565 -0.277390 2 1 0 -1.805197 -0.001061 -1.279094 3 6 0 -0.976623 1.205864 0.256327 4 1 0 -0.822953 1.277628 1.317192 5 6 0 -0.975909 -1.206215 0.257188 6 1 0 -0.822200 -1.277078 1.318023 7 1 0 -1.299679 -2.126171 -0.197380 8 1 0 -1.300884 2.125326 -0.198930 9 1 0 1.300762 -2.125529 0.197408 10 6 0 0.976627 -1.205698 -0.257157 11 1 0 0.822780 -1.276678 -1.317990 12 6 0 1.412695 0.000237 0.277381 13 1 0 1.805313 0.000038 1.279051 14 6 0 0.975838 1.206338 -0.256328 15 1 0 0.822325 1.277850 -1.317185 16 1 0 1.299949 2.125917 0.198783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919698 4.0358983 2.4727000 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 231.7918798396 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) = -231.619321695 A.U. after 11 cycles Convg = 0.5361D-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 0.000015377 0.000115941 0.000056018 2 1 0.000001565 0.000025929 -0.000019122 3 6 0.000011921 -0.000132374 -0.000106420 4 1 0.000048968 0.000025023 0.000047235 5 6 0.000000956 -0.000206786 0.000080976 6 1 -0.000058301 0.000080953 -0.000036999 7 1 -0.000009143 -0.000004215 -0.000007119 8 1 -0.000009158 -0.000011955 -0.000010215 9 1 0.000000991 0.000016918 -0.000000530 10 6 -0.000001988 0.000182271 -0.000060865 11 1 -0.000052857 -0.000076686 0.000014438 12 6 -0.000040112 -0.000133360 -0.000064048 13 1 -0.000006076 -0.000026775 0.000018685 14 6 0.000021617 0.000191143 0.000069546 15 1 0.000065935 -0.000031372 -0.000003360 16 1 0.000010306 -0.000014656 0.000021782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206786 RMS 0.000069508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118017 RMS 0.000052528 Search for a saddle point. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 Eigenvalues --- -0.10195 0.01152 0.01201 0.01631 0.01710 Eigenvalues --- 0.01915 0.02411 0.02596 0.02951 0.03083 Eigenvalues --- 0.03131 0.05064 0.05254 0.05478 0.08627 Eigenvalues --- 0.08914 0.10434 0.12289 0.12296 0.12314 Eigenvalues --- 0.12479 0.13215 0.13352 0.15490 0.17139 Eigenvalues --- 0.19698 0.19916 0.29174 0.29515 0.37482 Eigenvalues --- 0.38061 0.39175 0.39218 0.39461 0.40236 Eigenvalues --- 0.40314 0.40344 0.40380 0.46173 0.48392 Eigenvalues --- 0.52863 0.554511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00018 0.16710 -0.17234 0.10305 -0.12148 R6 R7 R8 R9 R10 1 -0.01400 -0.00342 -0.53138 0.08808 -0.12327 R11 R12 R13 R14 R15 1 0.09157 0.00991 0.00194 0.54520 -0.07991 R16 R17 R18 R19 R20 1 -0.07211 0.09973 0.00210 0.01028 -0.16991 R21 R22 R23 R24 A1 1 0.00001 0.16890 -0.01382 -0.00330 -0.02146 A2 A3 A4 A5 A6 1 0.02610 -0.00305 -0.00972 -0.04845 -0.04138 A7 A8 A9 A10 A11 1 0.01118 0.05460 0.04821 0.04918 0.05049 A12 A13 A14 A15 A16 1 0.00882 0.02185 0.00855 -0.02561 -0.00933 A17 A18 D1 D2 D3 1 -0.05260 -0.04303 -0.14007 0.05517 -0.12987 D4 D5 D6 D7 D8 1 0.06538 -0.15482 0.06901 -0.15557 0.06826 D9 D10 D11 D12 D13 1 0.06220 0.05235 -0.15204 -0.16190 -0.12808 D14 D15 D16 1 0.07732 -0.14738 0.05803 RFO step: Lambda0=2.181866128D-07 Lambda=-1.88685634D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090578 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62560 0.00006 0.00000 -0.00030 -0.00030 2.62530 R3 2.62537 0.00003 0.00000 0.00029 0.00029 2.62566 R4 5.24668 0.00006 0.00000 0.00038 0.00038 5.24705 R5 5.24742 0.00000 0.00000 -0.00036 -0.00035 5.24706 R6 2.03020 -0.00008 0.00000 -0.00026 -0.00026 2.02994 R7 2.03338 -0.00001 0.00000 -0.00003 -0.00003 2.03335 R8 3.81468 -0.00007 0.00000 0.00385 0.00385 3.81853 R9 4.51851 0.00005 0.00000 0.00103 0.00103 4.51955 R10 5.24754 -0.00001 0.00000 -0.00012 -0.00012 5.24743 R11 4.51826 0.00005 0.00000 0.00174 0.00174 4.52000 R12 2.03004 0.00001 0.00000 -0.00004 -0.00004 2.03000 R13 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R14 3.81563 0.00006 0.00000 0.00149 0.00149 3.81712 R15 4.52013 -0.00004 0.00000 -0.00012 -0.00012 4.52001 R16 4.52038 -0.00004 0.00000 -0.00047 -0.00047 4.51991 R17 5.24692 0.00005 0.00000 0.00013 0.00013 5.24705 R18 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R19 2.03009 -0.00001 0.00000 -0.00011 -0.00011 2.02998 R20 2.62540 0.00001 0.00000 0.00024 0.00024 2.62564 R21 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R22 2.62554 0.00010 0.00000 -0.00022 -0.00022 2.62532 R23 2.03011 -0.00003 0.00000 -0.00013 -0.00013 2.02998 R24 2.03337 0.00000 0.00000 0.00000 0.00000 2.03337 A1 2.06298 -0.00003 0.00000 -0.00015 -0.00015 2.06284 A2 2.06299 -0.00004 0.00000 -0.00036 -0.00036 2.06263 A3 2.10257 0.00009 0.00000 0.00080 0.00080 2.10337 A4 2.07397 0.00010 0.00000 0.00098 0.00098 2.07495 A5 2.07701 -0.00003 0.00000 -0.00003 -0.00003 2.07698 A6 1.98648 -0.00004 0.00000 0.00003 0.00003 1.98651 A7 2.07397 0.00010 0.00000 0.00100 0.00100 2.07497 A8 2.07695 -0.00001 0.00000 -0.00013 -0.00013 2.07682 A9 1.98651 -0.00003 0.00000 -0.00013 -0.00013 1.98638 A10 1.98649 -0.00002 0.00000 -0.00013 -0.00013 1.98637 A11 2.07709 -0.00002 0.00000 -0.00034 -0.00034 2.07675 A12 2.07400 0.00009 0.00000 0.00094 0.00094 2.07494 A13 2.06304 -0.00005 0.00000 -0.00041 -0.00041 2.06262 A14 2.10253 0.00009 0.00000 0.00082 0.00082 2.10334 A15 2.06298 -0.00003 0.00000 -0.00011 -0.00010 2.06287 A16 2.07379 0.00012 0.00000 0.00131 0.00131 2.07510 A17 2.07682 0.00000 0.00000 0.00037 0.00037 2.07719 A18 1.98649 -0.00006 0.00000 0.00002 0.00001 1.98651 D1 2.86985 0.00001 0.00000 0.00140 0.00140 2.87125 D2 0.31599 -0.00002 0.00000 -0.00040 -0.00040 0.31559 D3 -0.62698 0.00005 0.00000 0.00225 0.00225 -0.62473 D4 3.10234 0.00002 0.00000 0.00045 0.00045 3.10280 D5 -2.86986 -0.00007 0.00000 -0.00110 -0.00110 -2.87096 D6 -0.31606 0.00002 0.00000 0.00021 0.00021 -0.31584 D7 0.62697 -0.00010 0.00000 -0.00199 -0.00199 0.62499 D8 -3.10241 -0.00002 0.00000 -0.00068 -0.00068 -3.10309 D9 -0.31586 0.00001 0.00000 -0.00008 -0.00008 -0.31594 D10 -3.10219 -0.00003 0.00000 -0.00100 -0.00100 -3.10319 D11 -2.86995 -0.00006 0.00000 -0.00091 -0.00091 -2.87086 D12 0.62690 -0.00010 0.00000 -0.00183 -0.00183 0.62507 D13 -0.62725 0.00007 0.00000 0.00279 0.00279 -0.62446 D14 3.10273 -0.00001 0.00000 -0.00031 -0.00031 3.10242 D15 2.86959 0.00003 0.00000 0.00193 0.00193 2.87152 D16 0.31638 -0.00004 0.00000 -0.00117 -0.00117 0.31521 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002656 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-8.341055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010598 -0.044590 -0.109105 2 1 0 -0.008387 0.142379 0.950372 3 6 0 1.193465 0.052680 -0.795241 4 1 0 1.264127 -0.367260 -1.781425 5 6 0 -1.219138 0.045259 -0.788738 6 1 0 -1.292696 -0.375340 -1.774467 7 1 0 -2.136883 0.002605 -0.228648 8 1 0 2.114593 0.015981 -0.240299 9 1 0 -2.148152 2.017560 -1.921770 10 6 0 -1.226912 1.980621 -1.367042 11 1 0 -1.297326 2.400828 -0.380930 12 6 0 -0.022993 2.078117 -2.053769 13 1 0 -0.025845 1.891163 -3.113248 14 6 0 1.185675 1.988480 -1.374698 15 1 0 1.259538 2.408606 -0.388805 16 1 0 2.103399 2.030629 -1.934880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389249 2.121241 0.000000 4 H 2.127368 3.056426 1.074198 0.000000 5 C 1.389440 2.121286 2.412624 2.705957 0.000000 6 H 2.127581 3.056506 2.706119 2.556845 1.074232 7 H 2.130166 2.437236 3.378573 3.756965 1.076000 8 H 2.130098 2.437359 1.076004 1.801454 3.378670 9 H 3.479562 4.042783 4.036858 4.165419 2.456990 10 C 2.676435 3.199116 3.146766 3.448120 2.019932 11 H 2.776621 2.921356 3.448114 4.023027 2.391888 12 C 2.878846 3.573816 2.676949 2.776818 2.676487 13 H 3.573827 4.423975 3.199982 2.922029 3.199165 14 C 2.676970 3.199972 2.020681 2.391880 3.146837 15 H 2.776626 2.921783 2.391640 3.105615 3.448071 16 H 3.479795 4.043490 2.457445 2.545152 4.036656 6 7 8 9 10 6 H 0.000000 7 H 1.801403 0.000000 8 H 3.757183 4.251513 0.000000 9 H 2.545481 2.631888 5.000466 0.000000 10 C 2.391835 2.456937 4.036708 1.075998 0.000000 11 H 3.106296 2.545491 4.165148 1.801385 1.074221 12 C 2.776618 3.479562 3.479993 2.130116 1.389431 13 H 2.921348 4.042777 4.043713 2.437168 2.121273 14 C 3.448156 4.036895 2.457743 3.378541 2.412611 15 H 4.022973 4.165354 2.545158 3.757027 2.706021 16 H 4.165078 5.000411 2.632591 4.251592 3.378744 11 12 13 14 15 11 H 0.000000 12 C 2.127548 0.000000 13 H 3.056466 1.075851 0.000000 14 C 2.706086 1.389262 2.121274 0.000000 15 H 2.556888 2.127490 3.056557 1.074219 0.000000 16 H 3.757225 2.130242 2.437556 1.076011 1.801476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412400 -0.000169 -0.277524 2 1 0 -1.804414 -0.000504 -1.279412 3 6 0 -0.977299 1.206238 0.256594 4 1 0 -0.822660 1.278474 1.317146 5 6 0 -0.976624 -1.206386 0.256970 6 1 0 -0.822162 -1.278371 1.317599 7 1 0 -1.300703 -2.125926 -0.198218 8 1 0 -1.301538 2.125588 -0.198872 9 1 0 1.301162 -2.125643 0.198180 10 6 0 0.976830 -1.206180 -0.256978 11 1 0 0.822454 -1.278168 -1.317608 12 6 0 1.412432 0.000084 0.277528 13 1 0 1.804462 -0.000221 1.279410 14 6 0 0.977128 1.206431 -0.256596 15 1 0 0.822177 1.278720 -1.317120 16 1 0 1.300824 2.125949 0.198933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899956 4.0341928 2.4715507 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 231.7560532444 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) = -231.619322388 A.U. after 9 cycles Convg = 0.3190D-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 0.000048162 -0.000027396 -0.000065031 2 1 0.000007633 -0.000007691 0.000001018 3 6 -0.000104114 -0.000129599 0.000057494 4 1 -0.000011850 -0.000034694 -0.000011859 5 6 0.000030769 0.000112680 -0.000013741 6 1 0.000026564 -0.000038183 0.000007872 7 1 -0.000002860 0.000006754 -0.000003171 8 1 -0.000001830 0.000040602 -0.000012763 9 1 -0.000008324 -0.000013766 0.000005956 10 6 0.000025497 -0.000094011 0.000004769 11 1 0.000024010 0.000035192 0.000002960 12 6 0.000082850 0.000031833 0.000072023 13 1 0.000013665 0.000007360 0.000000590 14 6 -0.000086678 0.000068611 -0.000031163 15 1 -0.000023481 0.000053218 -0.000016343 16 1 -0.000020013 -0.000010910 0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129599 RMS 0.000045661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126937 RMS 0.000035384 Search for a saddle point. Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 Eigenvalues --- -0.10642 0.00815 0.01193 0.01458 0.01634 Eigenvalues --- 0.01717 0.02412 0.02589 0.02892 0.03074 Eigenvalues --- 0.03209 0.05109 0.05260 0.05433 0.08664 Eigenvalues --- 0.10278 0.10609 0.12291 0.12297 0.12378 Eigenvalues --- 0.12474 0.13219 0.13362 0.15491 0.17142 Eigenvalues --- 0.19659 0.19916 0.29244 0.29509 0.37498 Eigenvalues --- 0.38057 0.39175 0.39223 0.39466 0.40237 Eigenvalues --- 0.40314 0.40343 0.40379 0.46147 0.48402 Eigenvalues --- 0.53156 0.554511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.17183 0.16991 -0.10361 0.10385 R6 R7 R8 R9 R10 1 0.01247 0.00282 0.56399 -0.06598 0.10926 R11 R12 R13 R14 R15 1 -0.06252 -0.01000 -0.00197 -0.52185 0.07383 R16 R17 R18 R19 R20 1 0.06323 -0.10248 -0.00201 -0.01002 0.16790 R21 R22 R23 R24 A1 1 -0.00024 -0.17423 0.01144 0.00235 0.02206 A2 A3 A4 A5 A6 1 -0.02470 0.00347 0.01695 0.05268 0.04165 A7 A8 A9 A10 A11 1 -0.00716 -0.04974 -0.04541 -0.04707 -0.04677 A12 A13 A14 A15 A16 1 -0.00540 -0.02058 -0.00666 0.02533 0.01733 A17 A18 D1 D2 D3 1 0.05678 0.04559 0.15563 -0.06200 0.15332 D4 D5 D6 D7 D8 1 -0.06430 0.13748 -0.06473 0.13051 -0.07170 D9 D10 D11 D12 D13 1 -0.05963 -0.05868 0.13744 0.13838 0.15604 D14 D15 D16 1 -0.07863 0.16608 -0.06858 RFO step: Lambda0=7.104314127D-08 Lambda=-7.20151497D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141383 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62530 -0.00011 0.00000 -0.00021 -0.00021 2.62509 R3 2.62566 -0.00005 0.00000 -0.00043 -0.00043 2.62523 R4 5.24705 -0.00002 0.00000 0.00109 0.00109 5.24814 R5 5.24706 -0.00003 0.00000 -0.00021 -0.00021 5.24685 R6 2.02994 0.00000 0.00000 0.00006 0.00006 2.03000 R7 2.03335 -0.00001 0.00000 -0.00006 -0.00006 2.03330 R8 3.81853 0.00005 0.00000 0.00174 0.00174 3.82028 R9 4.51955 0.00007 0.00000 0.00397 0.00397 4.52352 R10 5.24743 -0.00004 0.00000 -0.00049 -0.00049 5.24694 R11 4.52000 0.00006 0.00000 0.00325 0.00325 4.52325 R12 2.03000 0.00000 0.00000 0.00010 0.00010 2.03011 R13 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03331 R14 3.81712 -0.00006 0.00000 0.00182 0.00182 3.81894 R15 4.52001 0.00002 0.00000 0.00052 0.00052 4.52053 R16 4.51991 0.00002 0.00000 0.00064 0.00064 4.52055 R17 5.24705 -0.00002 0.00000 0.00106 0.00106 5.24810 R18 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R19 2.02998 0.00001 0.00000 0.00016 0.00016 2.03015 R20 2.62564 -0.00003 0.00000 -0.00040 -0.00040 2.62524 R21 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R22 2.62532 -0.00013 0.00000 -0.00028 -0.00028 2.62505 R23 2.02998 -0.00002 0.00000 -0.00006 -0.00006 2.02992 R24 2.03337 -0.00002 0.00000 -0.00009 -0.00009 2.03327 A1 2.06284 0.00002 0.00000 0.00014 0.00014 2.06298 A2 2.06263 0.00003 0.00000 0.00030 0.00030 2.06294 A3 2.10337 -0.00006 0.00000 -0.00038 -0.00038 2.10299 A4 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 A5 2.07698 0.00002 0.00000 0.00060 0.00060 2.07757 A6 1.98651 0.00000 0.00000 0.00020 0.00020 1.98671 A7 2.07497 -0.00005 0.00000 -0.00047 -0.00047 2.07450 A8 2.07682 0.00002 0.00000 0.00052 0.00052 2.07733 A9 1.98638 0.00001 0.00000 0.00040 0.00040 1.98678 A10 1.98637 0.00001 0.00000 0.00041 0.00041 1.98678 A11 2.07675 0.00003 0.00000 0.00064 0.00064 2.07739 A12 2.07494 -0.00004 0.00000 -0.00047 -0.00047 2.07447 A13 2.06262 0.00003 0.00000 0.00034 0.00034 2.06296 A14 2.10334 -0.00004 0.00000 -0.00034 -0.00034 2.10300 A15 2.06287 0.00000 0.00000 0.00007 0.00007 2.06294 A16 2.07510 -0.00002 0.00000 -0.00042 -0.00042 2.07468 A17 2.07719 0.00000 0.00000 0.00016 0.00016 2.07734 A18 1.98651 0.00002 0.00000 0.00028 0.00028 1.98679 D1 2.87125 0.00001 0.00000 0.00068 0.00068 2.87193 D2 0.31559 -0.00002 0.00000 -0.00077 -0.00077 0.31482 D3 -0.62473 -0.00002 0.00000 0.00094 0.00094 -0.62379 D4 3.10280 -0.00005 0.00000 -0.00052 -0.00052 3.10228 D5 -2.87096 0.00001 0.00000 -0.00053 -0.00053 -2.87149 D6 -0.31584 -0.00001 0.00000 0.00042 0.00042 -0.31542 D7 0.62499 0.00004 0.00000 -0.00076 -0.00076 0.62423 D8 -3.10309 0.00002 0.00000 0.00020 0.00020 -3.10289 D9 -0.31594 0.00000 0.00000 0.00062 0.00062 -0.31532 D10 -3.10319 0.00002 0.00000 0.00040 0.00040 -3.10279 D11 -2.87086 0.00001 0.00000 -0.00058 -0.00058 -2.87144 D12 0.62507 0.00004 0.00000 -0.00080 -0.00080 0.62427 D13 -0.62446 -0.00003 0.00000 0.00044 0.00044 -0.62402 D14 3.10242 -0.00002 0.00000 0.00032 0.00032 3.10273 D15 2.87152 -0.00001 0.00000 0.00017 0.00017 2.87169 D16 0.31521 0.00001 0.00000 0.00005 0.00005 0.31526 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004149 0.001800 NO RMS Displacement 0.001415 0.001200 NO Predicted change in Energy=-3.244854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010358 -0.044744 -0.108912 2 1 0 -0.007258 0.142653 0.950488 3 6 0 1.193027 0.051730 -0.796129 4 1 0 1.262395 -0.368126 -1.782474 5 6 0 -1.219017 0.045052 -0.787871 6 1 0 -1.292541 -0.375709 -1.773594 7 1 0 -2.136761 0.003309 -0.227744 8 1 0 2.114932 0.015679 -0.242494 9 1 0 -2.148015 2.016938 -1.922663 10 6 0 -1.226762 1.980898 -1.367920 11 1 0 -1.297127 2.401193 -0.381746 12 6 0 -0.022634 2.078163 -2.053883 13 1 0 -0.024508 1.890858 -3.113302 14 6 0 1.185284 1.989054 -1.373708 15 1 0 1.257634 2.409517 -0.387879 16 1 0 2.103576 2.031255 -1.932862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389140 2.121231 0.000000 4 H 2.127272 3.056468 1.074230 0.000000 5 C 1.389211 2.121268 2.412067 2.705061 0.000000 6 H 2.127133 3.056349 2.704845 2.554962 1.074288 7 H 2.130263 2.437711 3.378298 3.756249 1.075983 8 H 2.130340 2.437830 1.075974 1.801573 3.378389 9 H 3.479914 4.043610 4.036543 4.164022 2.457463 10 C 2.677306 3.200211 3.147064 3.447561 2.020896 11 H 2.777196 2.922261 3.448558 4.022726 2.392162 12 C 2.879200 3.573888 2.676977 2.776561 2.677248 13 H 3.573949 4.423901 3.199074 2.920656 3.200231 14 C 2.676864 3.198943 2.021603 2.393603 3.146905 15 H 2.776512 2.920590 2.393742 3.108089 3.447389 16 H 3.479265 4.041800 2.457597 2.547005 4.036785 6 7 8 9 10 6 H 0.000000 7 H 1.801670 0.000000 8 H 3.756104 4.251736 0.000000 9 H 2.545352 2.632029 5.000072 0.000000 10 C 2.392174 2.457429 4.036780 1.075986 0.000000 11 H 3.106195 2.545300 4.165599 1.801691 1.074308 12 C 2.777177 3.479847 3.479103 2.130308 1.389220 13 H 2.922337 4.043624 4.041663 2.437785 2.121292 14 C 3.448424 4.036385 2.457254 3.378315 2.412067 15 H 4.022571 4.163820 2.546872 3.756078 2.704888 16 H 4.165628 5.000046 2.630593 4.251627 3.378291 11 12 13 14 15 11 H 0.000000 12 C 2.127140 0.000000 13 H 3.056370 1.075851 0.000000 14 C 2.704850 1.389116 2.121185 0.000000 15 H 2.554782 2.127075 3.056276 1.074189 0.000000 16 H 3.756008 2.130168 2.437600 1.075962 1.801575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412508 0.000260 0.278007 2 1 0 -1.803844 -0.000172 1.280160 3 6 0 -0.977938 -1.205586 -0.257526 4 1 0 -0.823446 -1.276601 -1.318213 5 6 0 -0.977006 1.206481 -0.256104 6 1 0 -0.822963 1.278360 -1.316857 7 1 0 -1.299995 2.126106 0.199645 8 1 0 -1.301027 -2.125630 0.197284 9 1 0 1.301563 2.125211 -0.199696 10 6 0 0.977911 1.205823 0.256067 11 1 0 0.823886 1.277833 1.316835 12 6 0 1.412500 -0.000765 -0.277983 13 1 0 1.803919 -0.001559 -1.280103 14 6 0 0.976954 -1.206244 0.257522 15 1 0 0.822607 -1.276948 1.318210 16 1 0 1.299826 -2.126415 -0.197158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911998 4.0322566 2.4714670 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 231.7524185944 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) = -231.619322059 A.U. after 13 cycles Convg = 0.7780D-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 0.000061887 -0.000031267 0.000024435 2 1 0.000008280 -0.000002574 -0.000003332 3 6 0.000027522 0.000108200 0.000096773 4 1 0.000001340 0.000038171 -0.000009361 5 6 -0.000060024 0.000079880 -0.000154729 6 1 -0.000029920 -0.000024693 0.000049562 7 1 0.000005086 -0.000012812 -0.000004880 8 1 -0.000014311 -0.000051718 0.000024960 9 1 0.000009692 0.000014195 0.000003442 10 6 -0.000045486 -0.000083363 0.000169848 11 1 -0.000031376 0.000019040 -0.000062952 12 6 0.000022515 0.000016237 -0.000044949 13 1 0.000000398 0.000001376 0.000001213 14 6 0.000009134 -0.000044224 -0.000129301 15 1 0.000025701 -0.000047357 0.000048273 16 1 0.000009562 0.000020909 -0.000009002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169848 RMS 0.000054266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119789 RMS 0.000046381 Search for a saddle point. Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 Eigenvalues --- -0.10864 0.00689 0.01203 0.01623 0.01701 Eigenvalues --- 0.01851 0.02413 0.02610 0.03072 0.03135 Eigenvalues --- 0.03380 0.05166 0.05281 0.06336 0.08665 Eigenvalues --- 0.10350 0.11344 0.12297 0.12326 0.12420 Eigenvalues --- 0.12713 0.13222 0.13382 0.15590 0.17149 Eigenvalues --- 0.19679 0.19923 0.29293 0.29547 0.37514 Eigenvalues --- 0.38230 0.39175 0.39230 0.39465 0.40237 Eigenvalues --- 0.40323 0.40344 0.40380 0.46167 0.48420 Eigenvalues --- 0.53446 0.554541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00018 -0.17423 0.15779 -0.07091 0.08495 R6 R7 R8 R9 R10 1 0.01287 0.00116 0.64011 0.05789 0.08588 R11 R12 R13 R14 R15 1 0.04713 -0.00899 -0.00323 -0.43824 0.08476 R16 R17 R18 R19 R20 1 0.07429 -0.07435 -0.00317 -0.00841 0.15586 R21 R22 R23 R24 A1 1 -0.00035 -0.17712 0.01092 0.00043 0.02297 A2 A3 A4 A5 A6 1 -0.01897 0.00356 0.02061 0.06557 0.05069 A7 A8 A9 A10 A11 1 -0.00852 -0.03608 -0.03337 -0.03456 -0.03192 A12 A13 A14 A15 A16 1 -0.00692 -0.01447 -0.00655 0.02579 0.01448 A17 A18 D1 D2 D3 1 0.06360 0.05465 0.18675 -0.08153 0.20679 D4 D5 D6 D7 D8 1 -0.06149 0.10702 -0.04692 0.07867 -0.07527 D9 D10 D11 D12 D13 1 -0.03920 -0.05941 0.10674 0.08652 0.20058 D14 D15 D16 1 -0.06095 0.18835 -0.07319 RFO step: Lambda0=2.825560939D-07 Lambda=-1.23876934D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099044 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62509 -0.00004 0.00000 0.00018 0.00019 2.62528 R3 2.62523 0.00011 0.00000 0.00028 0.00028 2.62551 R4 5.24814 -0.00002 0.00000 -0.00107 -0.00107 5.24707 R5 5.24685 0.00008 0.00000 0.00003 0.00003 5.24688 R6 2.03000 0.00003 0.00000 -0.00003 -0.00003 2.02997 R7 2.03330 0.00000 0.00000 0.00005 0.00005 2.03335 R8 3.82028 0.00008 0.00000 -0.00289 -0.00289 3.81739 R9 4.52352 -0.00011 0.00000 -0.00351 -0.00351 4.52001 R10 5.24694 0.00007 0.00000 0.00024 0.00024 5.24718 R11 4.52325 -0.00011 0.00000 -0.00301 -0.00301 4.52025 R12 2.03011 -0.00004 0.00000 -0.00004 -0.00004 2.03007 R13 2.03331 -0.00001 0.00000 0.00004 0.00004 2.03335 R14 3.81894 -0.00012 0.00000 -0.00268 -0.00268 3.81626 R15 4.52053 0.00003 0.00000 -0.00128 -0.00128 4.51925 R16 4.52055 0.00003 0.00000 -0.00131 -0.00131 4.51924 R17 5.24810 -0.00003 0.00000 -0.00093 -0.00093 5.24717 R18 2.03332 -0.00001 0.00000 0.00004 0.00004 2.03335 R19 2.03015 -0.00006 0.00000 -0.00007 -0.00007 2.03008 R20 2.62524 0.00010 0.00000 0.00027 0.00027 2.62551 R21 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R22 2.62505 0.00000 0.00000 0.00022 0.00022 2.62527 R23 2.02992 0.00007 0.00000 0.00002 0.00002 2.02994 R24 2.03327 0.00001 0.00000 0.00006 0.00006 2.03334 A1 2.06298 -0.00004 0.00000 -0.00007 -0.00007 2.06291 A2 2.06294 -0.00001 0.00000 -0.00014 -0.00014 2.06279 A3 2.10299 0.00006 0.00000 -0.00003 -0.00003 2.10296 A4 2.07491 -0.00002 0.00000 -0.00006 -0.00006 2.07485 A5 2.07757 -0.00004 0.00000 -0.00043 -0.00043 2.07714 A6 1.98671 0.00003 0.00000 -0.00035 -0.00035 1.98636 A7 2.07450 0.00004 0.00000 0.00011 0.00011 2.07461 A8 2.07733 -0.00002 0.00000 -0.00036 -0.00036 2.07697 A9 1.98678 -0.00003 0.00000 -0.00039 -0.00039 1.98639 A10 1.98678 -0.00003 0.00000 -0.00040 -0.00040 1.98638 A11 2.07739 -0.00003 0.00000 -0.00042 -0.00042 2.07697 A12 2.07447 0.00004 0.00000 0.00010 0.00010 2.07457 A13 2.06296 -0.00001 0.00000 -0.00016 -0.00016 2.06281 A14 2.10300 0.00004 0.00000 -0.00003 -0.00003 2.10298 A15 2.06294 -0.00002 0.00000 -0.00005 -0.00005 2.06289 A16 2.07468 0.00000 0.00000 0.00015 0.00015 2.07482 A17 2.07734 0.00000 0.00000 -0.00022 -0.00022 2.07712 A18 1.98679 0.00001 0.00000 -0.00035 -0.00035 1.98643 D1 2.87193 0.00000 0.00000 -0.00096 -0.00096 2.87097 D2 0.31482 0.00004 0.00000 0.00069 0.00069 0.31551 D3 -0.62379 0.00002 0.00000 -0.00174 -0.00174 -0.62554 D4 3.10228 0.00006 0.00000 -0.00009 -0.00009 3.10219 D5 -2.87149 0.00004 0.00000 0.00068 0.00068 -2.87081 D6 -0.31542 0.00000 0.00000 -0.00063 -0.00063 -0.31605 D7 0.62423 0.00003 0.00000 0.00144 0.00144 0.62567 D8 -3.10289 -0.00001 0.00000 0.00013 0.00013 -3.10275 D9 -0.31532 0.00000 0.00000 -0.00071 -0.00071 -0.31603 D10 -3.10279 -0.00001 0.00000 0.00003 0.00003 -3.10277 D11 -2.87144 0.00004 0.00000 0.00073 0.00073 -2.87072 D12 0.62427 0.00003 0.00000 0.00146 0.00146 0.62573 D13 -0.62402 0.00004 0.00000 -0.00142 -0.00142 -0.62544 D14 3.10273 0.00003 0.00000 -0.00052 -0.00052 3.10222 D15 2.87169 0.00002 0.00000 -0.00066 -0.00066 2.87103 D16 0.31526 0.00001 0.00000 0.00024 0.00024 0.31550 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002304 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-4.780985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010550 -0.044659 -0.109037 2 1 0 -0.007999 0.142407 0.950420 3 6 0 1.193191 0.052774 -0.795690 4 1 0 1.263495 -0.367519 -1.781767 5 6 0 -1.219050 0.045565 -0.788526 6 1 0 -1.292533 -0.375367 -1.774157 7 1 0 -2.136853 0.003149 -0.228504 8 1 0 2.114649 0.016409 -0.241281 9 1 0 -2.148093 2.017032 -1.921904 10 6 0 -1.226787 1.980326 -1.367256 11 1 0 -1.297125 2.400811 -0.381201 12 6 0 -0.022864 2.078144 -2.053789 13 1 0 -0.025324 1.891178 -3.113264 14 6 0 1.185462 1.988224 -1.374209 15 1 0 1.258853 2.408831 -0.388508 16 1 0 2.103394 2.030413 -1.934021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389238 2.121272 0.000000 4 H 2.127312 3.056399 1.074214 0.000000 5 C 1.389359 2.121311 2.412263 2.705586 0.000000 6 H 2.127316 3.056377 2.705463 2.556052 1.074268 7 H 2.130192 2.437472 3.378366 3.756646 1.076005 8 H 2.130186 2.437553 1.076000 1.801378 3.378443 9 H 3.479389 4.042830 4.036192 4.164692 2.456491 10 C 2.676362 3.199221 3.146179 3.447565 2.019477 11 H 2.776630 2.921550 3.447718 4.022688 2.391484 12 C 2.878976 3.573874 2.676514 2.776686 2.676402 13 H 3.573943 4.424029 3.199321 2.921584 3.199324 14 C 2.676513 3.199265 2.020076 2.392011 3.146208 15 H 2.776527 2.921357 2.391885 3.106334 3.447469 16 H 3.479261 4.042592 2.456689 2.545327 4.036139 6 7 8 9 10 6 H 0.000000 7 H 1.801442 0.000000 8 H 3.756606 4.251542 0.000000 9 H 2.545070 2.631246 4.999796 0.000000 10 C 2.391480 2.456461 4.036086 1.076005 0.000000 11 H 3.106045 2.545043 4.164752 1.801444 1.074272 12 C 2.776683 3.479399 3.479209 2.130194 1.389362 13 H 2.921687 4.042901 4.042589 2.437483 2.121321 14 C 3.447750 4.036203 2.456617 3.378371 2.412272 15 H 4.022605 4.164579 2.545142 3.756606 2.705544 16 H 4.164812 4.999828 2.630913 4.251526 3.378438 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056366 1.075848 0.000000 14 C 2.705464 1.389232 2.121257 0.000000 15 H 2.556001 2.127278 3.056365 1.074199 0.000000 16 H 3.756591 2.130164 2.437508 1.075996 1.801405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412477 -0.000217 0.277527 2 1 0 -1.804415 -0.000300 1.279443 3 6 0 -0.976673 -1.206210 -0.256924 4 1 0 -0.822356 -1.278066 -1.317565 5 6 0 -0.976730 1.206053 -0.256659 6 1 0 -0.822605 1.277986 -1.317377 7 1 0 -1.300794 2.125580 0.198576 8 1 0 -1.300141 -2.125962 0.198270 9 1 0 1.300307 2.125878 -0.198578 10 6 0 0.976423 1.206279 0.256642 11 1 0 0.822281 1.278168 1.317365 12 6 0 1.412491 0.000104 -0.277506 13 1 0 1.804524 0.000096 -1.279384 14 6 0 0.976959 -1.205993 0.256916 15 1 0 0.822520 -1.277832 1.317525 16 1 0 1.300719 -2.125648 -0.198257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909989 4.0350180 2.4721679 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 231.7755098304 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) = -231.619322424 A.U. after 8 cycles Convg = 0.7128D-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 0.000047391 0.000020987 -0.000015113 2 1 0.000006990 -0.000001848 0.000000271 3 6 0.000011133 -0.000096156 0.000075837 4 1 -0.000014637 0.000002126 -0.000022189 5 6 -0.000041275 0.000001482 -0.000065250 6 1 -0.000000407 -0.000019728 0.000020519 7 1 0.000002639 -0.000002412 -0.000001151 8 1 -0.000008501 -0.000011073 0.000012328 9 1 0.000002752 0.000001037 0.000001176 10 6 -0.000037560 0.000007555 0.000068038 11 1 -0.000003045 0.000016048 -0.000022142 12 6 0.000041303 -0.000024229 0.000006770 13 1 0.000005014 0.000000524 -0.000000591 14 6 -0.000001649 0.000086968 -0.000078702 15 1 -0.000006319 0.000009490 0.000027942 16 1 -0.000003830 0.000009230 -0.000007743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096156 RMS 0.000032273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083488 RMS 0.000022112 Search for a saddle point. Step number 17 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.09613 0.01195 0.01244 0.01615 0.01694 Eigenvalues --- 0.01781 0.02410 0.02626 0.03048 0.03106 Eigenvalues --- 0.03239 0.05170 0.05287 0.06740 0.08677 Eigenvalues --- 0.10309 0.11494 0.12294 0.12313 0.12403 Eigenvalues --- 0.13205 0.13288 0.13647 0.15763 0.17161 Eigenvalues --- 0.19801 0.19958 0.29304 0.29475 0.37519 Eigenvalues --- 0.38329 0.39176 0.39235 0.39467 0.40237 Eigenvalues --- 0.40324 0.40344 0.40381 0.46133 0.48426 Eigenvalues --- 0.53537 0.554531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00045 -0.16878 0.15777 -0.06770 0.04990 R6 R7 R8 R9 R10 1 0.01301 0.00266 0.55941 0.08781 0.05917 R11 R12 R13 R14 R15 1 0.06106 -0.00233 -0.00152 -0.55718 -0.03050 R16 R17 R18 R19 R20 1 -0.03378 -0.06457 -0.00124 -0.00024 0.15637 R21 R22 R23 R24 A1 1 -0.00070 -0.17389 0.00646 0.00070 0.02819 A2 A3 A4 A5 A6 1 -0.01534 -0.02049 0.02580 0.07815 0.03398 A7 A8 A9 A10 A11 1 -0.02648 -0.03378 -0.04295 -0.04248 -0.02584 A12 A13 A14 A15 A16 1 -0.02656 -0.00889 -0.03044 0.02927 0.00425 A17 A18 D1 D2 D3 1 0.06108 0.04257 0.17775 -0.08615 0.15092 D4 D5 D6 D7 D8 1 -0.11298 0.12464 -0.07828 0.14282 -0.06010 D9 D10 D11 D12 D13 1 -0.06185 -0.03635 0.12564 0.15115 0.12952 D14 D15 D16 1 -0.08216 0.16261 -0.04907 RFO step: Lambda0=1.336406145D-07 Lambda=-2.30176353D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030369 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62528 -0.00004 0.00000 0.00007 0.00007 2.62535 R3 2.62551 0.00005 0.00000 -0.00015 -0.00015 2.62536 R4 5.24707 -0.00001 0.00000 0.00053 0.00053 5.24760 R5 5.24688 0.00002 0.00000 0.00073 0.00073 5.24761 R6 2.02997 0.00002 0.00000 0.00004 0.00004 2.03001 R7 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03332 R8 3.81739 0.00008 0.00000 0.00058 0.00058 3.81797 R9 4.52001 0.00000 0.00000 0.00076 0.00076 4.52077 R10 5.24718 0.00002 0.00000 0.00039 0.00039 5.24757 R11 4.52025 -0.00001 0.00000 0.00056 0.00056 4.52080 R12 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R13 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03334 R14 3.81626 -0.00005 0.00000 0.00182 0.00182 3.81808 R15 4.51925 0.00003 0.00000 0.00136 0.00136 4.52061 R16 4.51924 0.00003 0.00000 0.00142 0.00142 4.52067 R17 5.24717 -0.00001 0.00000 0.00047 0.00047 5.24764 R18 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03334 R19 2.03008 -0.00003 0.00000 -0.00005 -0.00005 2.03003 R20 2.62551 0.00005 0.00000 -0.00016 -0.00016 2.62536 R21 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R22 2.62527 -0.00004 0.00000 0.00008 0.00008 2.62535 R23 2.02994 0.00002 0.00000 0.00007 0.00007 2.03001 R24 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06291 -0.00002 0.00000 -0.00011 -0.00011 2.06280 A2 2.06279 0.00000 0.00000 0.00004 0.00004 2.06284 A3 2.10296 0.00003 0.00000 0.00022 0.00022 2.10318 A4 2.07485 -0.00002 0.00000 -0.00014 -0.00014 2.07471 A5 2.07714 -0.00001 0.00000 -0.00015 -0.00015 2.07700 A6 1.98636 0.00003 0.00000 0.00016 0.00016 1.98652 A7 2.07461 0.00000 0.00000 0.00010 0.00010 2.07471 A8 2.07697 0.00000 0.00000 0.00008 0.00008 2.07706 A9 1.98639 0.00000 0.00000 0.00014 0.00014 1.98653 A10 1.98638 0.00000 0.00000 0.00015 0.00015 1.98653 A11 2.07697 0.00000 0.00000 0.00009 0.00009 2.07705 A12 2.07457 0.00001 0.00000 0.00015 0.00015 2.07472 A13 2.06281 0.00000 0.00000 0.00003 0.00003 2.06283 A14 2.10298 0.00002 0.00000 0.00021 0.00021 2.10319 A15 2.06289 -0.00002 0.00000 -0.00009 -0.00009 2.06280 A16 2.07482 -0.00001 0.00000 -0.00007 -0.00007 2.07475 A17 2.07712 -0.00001 0.00000 -0.00010 -0.00010 2.07702 A18 1.98643 0.00002 0.00000 0.00007 0.00007 1.98650 D1 2.87097 0.00001 0.00000 -0.00009 -0.00009 2.87088 D2 0.31551 0.00001 0.00000 0.00009 0.00009 0.31560 D3 -0.62554 0.00003 0.00000 0.00038 0.00038 -0.62516 D4 3.10219 0.00002 0.00000 0.00056 0.00056 3.10275 D5 -2.87081 0.00002 0.00000 -0.00013 -0.00013 -2.87095 D6 -0.31605 0.00001 0.00000 0.00052 0.00052 -0.31554 D7 0.62567 0.00000 0.00000 -0.00057 -0.00057 0.62510 D8 -3.10275 -0.00001 0.00000 0.00007 0.00007 -3.10268 D9 -0.31603 0.00001 0.00000 0.00048 0.00048 -0.31555 D10 -3.10277 -0.00001 0.00000 0.00005 0.00005 -3.10272 D11 -2.87072 0.00001 0.00000 -0.00027 -0.00027 -2.87099 D12 0.62573 0.00000 0.00000 -0.00070 -0.00070 0.62503 D13 -0.62544 0.00003 0.00000 0.00033 0.00033 -0.62511 D14 3.10222 0.00002 0.00000 0.00049 0.00049 3.10271 D15 2.87103 0.00001 0.00000 -0.00013 -0.00013 2.87090 D16 0.31550 0.00000 0.00000 0.00004 0.00004 0.31553 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-4.826759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7766 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7765 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,8) 1.076 -DE/DX = 0.0 ! ! R8 R(3,14) 2.0201 -DE/DX = 0.0001 ! ! R9 R(3,15) 2.3919 -DE/DX = 0.0 ! ! R10 R(4,12) 2.7767 -DE/DX = 0.0 ! ! R11 R(4,14) 2.392 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,7) 1.076 -DE/DX = 0.0 ! ! R14 R(5,10) 2.0195 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3915 -DE/DX = 0.0 ! ! R16 R(6,10) 2.3915 -DE/DX = 0.0 ! ! R17 R(6,12) 2.7767 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R20 R(10,12) 1.3894 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1958 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1894 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4908 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8802 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0116 -DE/DX = 0.0 ! ! A6 A(4,3,8) 113.81 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.8663 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.0017 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8116 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8114 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0016 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8643 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1901 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4917 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1949 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8786 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0103 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4945 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0774 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -35.8405 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 177.7423 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -164.4855 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -18.1085 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 35.8483 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -177.7747 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.1072 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7756 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.4799 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8518 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.835 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.744 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.4976 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.0766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010550 -0.044659 -0.109037 2 1 0 -0.007999 0.142407 0.950420 3 6 0 1.193191 0.052774 -0.795690 4 1 0 1.263495 -0.367519 -1.781767 5 6 0 -1.219050 0.045565 -0.788526 6 1 0 -1.292533 -0.375367 -1.774157 7 1 0 -2.136853 0.003149 -0.228504 8 1 0 2.114649 0.016409 -0.241281 9 1 0 -2.148093 2.017032 -1.921904 10 6 0 -1.226787 1.980326 -1.367256 11 1 0 -1.297125 2.400811 -0.381201 12 6 0 -0.022864 2.078144 -2.053789 13 1 0 -0.025324 1.891178 -3.113264 14 6 0 1.185462 1.988224 -1.374209 15 1 0 1.258853 2.408831 -0.388508 16 1 0 2.103394 2.030413 -1.934021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389238 2.121272 0.000000 4 H 2.127312 3.056399 1.074214 0.000000 5 C 1.389359 2.121311 2.412263 2.705586 0.000000 6 H 2.127316 3.056377 2.705463 2.556052 1.074268 7 H 2.130192 2.437472 3.378366 3.756646 1.076005 8 H 2.130186 2.437553 1.076000 1.801378 3.378443 9 H 3.479389 4.042830 4.036192 4.164692 2.456491 10 C 2.676362 3.199221 3.146179 3.447565 2.019477 11 H 2.776630 2.921550 3.447718 4.022688 2.391484 12 C 2.878976 3.573874 2.676514 2.776686 2.676402 13 H 3.573943 4.424029 3.199321 2.921584 3.199324 14 C 2.676513 3.199265 2.020076 2.392011 3.146208 15 H 2.776527 2.921357 2.391885 3.106334 3.447469 16 H 3.479261 4.042592 2.456689 2.545327 4.036139 6 7 8 9 10 6 H 0.000000 7 H 1.801442 0.000000 8 H 3.756606 4.251542 0.000000 9 H 2.545070 2.631246 4.999796 0.000000 10 C 2.391480 2.456461 4.036086 1.076005 0.000000 11 H 3.106045 2.545043 4.164752 1.801444 1.074272 12 C 2.776683 3.479399 3.479209 2.130194 1.389362 13 H 2.921687 4.042901 4.042589 2.437483 2.121321 14 C 3.447750 4.036203 2.456617 3.378371 2.412272 15 H 4.022605 4.164579 2.545142 3.756606 2.705544 16 H 4.164812 4.999828 2.630913 4.251526 3.378438 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056366 1.075848 0.000000 14 C 2.705464 1.389232 2.121257 0.000000 15 H 2.556001 2.127278 3.056365 1.074199 0.000000 16 H 3.756591 2.130164 2.437508 1.075996 1.801405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412477 -0.000217 0.277527 2 1 0 -1.804415 -0.000300 1.279443 3 6 0 -0.976673 -1.206210 -0.256924 4 1 0 -0.822356 -1.278066 -1.317565 5 6 0 -0.976730 1.206053 -0.256659 6 1 0 -0.822605 1.277986 -1.317377 7 1 0 -1.300794 2.125580 0.198576 8 1 0 -1.300141 -2.125962 0.198270 9 1 0 1.300307 2.125878 -0.198578 10 6 0 0.976423 1.206279 0.256642 11 1 0 0.822281 1.278168 1.317365 12 6 0 1.412491 0.000104 -0.277506 13 1 0 1.804524 0.000096 -1.279384 14 6 0 0.976959 -1.205993 0.256916 15 1 0 0.822520 -1.277832 1.317525 16 1 0 1.300719 -2.125648 -0.198257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909989 4.0350180 2.4721679 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10059 -1.03223 -0.95529 -0.87199 Alpha occ. eigenvalues -- -0.76464 -0.74766 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50796 -0.50758 -0.50294 Alpha occ. eigenvalues -- -0.47900 -0.33725 -0.28098 Alpha virt. eigenvalues -- 0.14404 0.20697 0.28002 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34119 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57350 0.88002 0.88848 0.89374 Alpha virt. eigenvalues -- 0.93602 0.97947 0.98261 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07494 1.09164 1.12127 1.14707 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28945 1.29572 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40631 1.41961 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48849 1.61265 1.62727 1.67693 Alpha virt. eigenvalues -- 1.77729 1.95884 2.00063 2.28251 2.30839 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303850 0.407697 0.438616 -0.049712 0.438261 -0.049717 2 H 0.407697 0.468739 -0.042376 0.002274 -0.042385 0.002274 3 C 0.438616 -0.042376 5.373414 0.397094 -0.112903 0.000557 4 H -0.049712 0.002274 0.397094 0.474373 0.000552 0.001855 5 C 0.438261 -0.042385 -0.112903 0.000552 5.373520 0.397072 6 H -0.049717 0.002274 0.000557 0.001855 0.397072 0.474437 7 H -0.044468 -0.002379 0.003387 -0.000042 0.387635 -0.024074 8 H -0.044471 -0.002379 0.387628 -0.024088 0.003387 -0.000042 9 H 0.001087 -0.000016 0.000187 -0.000011 -0.010585 -0.000565 10 C -0.055910 0.000217 -0.018460 0.000461 0.093511 -0.021072 11 H -0.006399 0.000399 0.000462 -0.000005 -0.021073 0.000963 12 C -0.052688 0.000010 -0.055860 -0.006401 -0.055901 -0.006397 13 H 0.000010 0.000004 0.000216 0.000398 0.000217 0.000398 14 C -0.055863 0.000217 0.093065 -0.021021 -0.018457 0.000462 15 H -0.006403 0.000398 -0.021030 0.000960 0.000461 -0.000005 16 H 0.001086 -0.000016 -0.010554 -0.000564 0.000187 -0.000011 7 8 9 10 11 12 1 C -0.044468 -0.044471 0.001087 -0.055910 -0.006399 -0.052688 2 H -0.002379 -0.002379 -0.000016 0.000217 0.000399 0.000010 3 C 0.003387 0.387628 0.000187 -0.018460 0.000462 -0.055860 4 H -0.000042 -0.024088 -0.000011 0.000461 -0.000005 -0.006401 5 C 0.387635 0.003387 -0.010585 0.093511 -0.021073 -0.055901 6 H -0.024074 -0.000042 -0.000565 -0.021072 0.000963 -0.006397 7 H 0.471774 -0.000062 -0.000293 -0.010587 -0.000566 0.001087 8 H -0.000062 0.471763 0.000000 0.000187 -0.000011 0.001086 9 H -0.000293 0.000000 0.471775 0.387635 -0.024075 -0.044467 10 C -0.010587 0.000187 0.387635 5.373532 0.397074 0.438261 11 H -0.000566 -0.000011 -0.024075 0.397074 0.474447 -0.049722 12 C 0.001087 0.001086 -0.044467 0.438261 -0.049722 5.303845 13 H -0.000016 -0.000016 -0.002379 -0.042382 0.002275 0.407697 14 C 0.000187 -0.010557 0.003387 -0.112897 0.000556 0.438606 15 H -0.000011 -0.000565 -0.000042 0.000554 0.001855 -0.049717 16 H 0.000000 -0.000294 -0.000062 0.003387 -0.000042 -0.044474 13 14 15 16 1 C 0.000010 -0.055863 -0.006403 0.001086 2 H 0.000004 0.000217 0.000398 -0.000016 3 C 0.000216 0.093065 -0.021030 -0.010554 4 H 0.000398 -0.021021 0.000960 -0.000564 5 C 0.000217 -0.018457 0.000461 0.000187 6 H 0.000398 0.000462 -0.000005 -0.000011 7 H -0.000016 0.000187 -0.000011 0.000000 8 H -0.000016 -0.010557 -0.000565 -0.000294 9 H -0.002379 0.003387 -0.000042 -0.000062 10 C -0.042382 -0.112897 0.000554 0.003387 11 H 0.002275 0.000556 0.001855 -0.000042 12 C 0.407697 0.438606 -0.049717 -0.044474 13 H 0.468740 -0.042379 0.002274 -0.002379 14 C -0.042379 5.373416 0.397098 0.387633 15 H 0.002274 0.397098 0.474370 -0.024083 16 H -0.002379 0.387633 -0.024083 0.471751 Mulliken atomic charges: 1 1 C -0.224974 2 H 0.207322 3 C -0.433445 4 H 0.223875 5 C -0.433501 6 H 0.223866 7 H 0.218426 8 H 0.218434 9 H 0.218423 10 C -0.433511 11 H 0.223862 12 C -0.224965 13 H 0.207322 14 C -0.433453 15 H 0.223884 16 H 0.218435 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017652 2 H 0.000000 3 C 0.008863 4 H 0.000000 5 C 0.008791 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008774 11 H 0.000000 12 C -0.017642 13 H 0.000000 14 C 0.008865 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3771 YY= -35.6418 ZZ= -36.8778 XY= -0.0012 XZ= -2.0270 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3238 ZZ= 2.0877 XY= -0.0012 XZ= -2.0270 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0072 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0029 XXZ= -0.0008 XZZ= -0.0004 YZZ= -0.0015 YYZ= -0.0002 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5271 YYYY= -308.2069 ZZZZ= -86.4923 XXXY= -0.0082 XXXZ= -13.2412 YYYX= -0.0028 YYYZ= -0.0012 ZZZX= -2.6573 ZZZY= -0.0001 XXYY= -111.4695 XXZZ= -73.4471 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317755098304D+02 E-N=-1.001892078425D+03 KE= 2.312273406942D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,1,B4,3,A3,4,D2,0 H,5,B5,1,A4,3,D3,0 H,5,B6,1,A5,3,D4,0 H,3,B7,1,A6,5,D5,0 H,3,B8,1,A7,5,D6,0 C,3,B9,1,A8,5,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07584844 B2=1.3892376 B3=1.07421443 B4=1.38935882 B5=1.07426759 B6=1.07600457 B7=1.0760002 B8=4.03619242 B9=3.14617862 B10=1.074272 B11=1.38936221 B12=1.07584822 B13=1.38923203 B14=1.07419912 B15=1.07599626 A1=118.19582197 A2=118.88021531 A3=120.49076559 A4=118.8663283 A5=119.00166535 A6=119.01158728 A7=56.9582626 A8=57.74321629 A9=97.08930115 A10=57.7500767 A11=118.19008427 A12=120.49170059 A13=118.87864379 A14=119.01025548 D1=164.49452471 D2=-35.84053147 D3=35.84829192 D4=-177.77471776 D5=177.74230166 D6=32.16590577 D7=43.69528632 D8=60.1976502 D9=179.98097787 D10=115.95751381 D11=-43.71082413 D12=-35.83499459 D13=177.74403308 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|23-Feb-2009|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Chair TS 3-21G 1||0,1|C,-0 .0105504966,-0.0446592723,-0.1090368425|H,-0.0079992673,0.14240652,0.9 504204431|C,1.1931914783,0.0527741596,-0.7956903916|H,1.2634951121,-0. 3675191241,-1.7817672659|C,-1.2190501115,0.0455651138,-0.7885264784|H, -1.2925332542,-0.3753666141,-1.7741570141|H,-2.1368525197,0.003149345, -0.2285037302|H,2.1146493849,0.016409154,-0.2412813797|H,-2.1480930832 ,2.0170320406,-1.921904284|C,-1.2267872103,1.9803259423,-1.3672559274| H,-1.2971250035,2.4008114426,-0.3812007174|C,-0.0228638304,2.078143960 9,-2.0537888783|H,-0.0253241134,1.8911784373,-3.1132638613|C,1.1854622 003,1.9882236676,-1.3742094711|H,1.2588528408,2.4088309713,-0.38850817 12|H,2.10339438,2.0304131844,-1.9340206157||Version=IA32W-G03RevE.01|S tate=1-A|HF=-231.6193224|RMSD=7.128e-009|RMSF=3.227e-005|Thermal=0.|Di pole=0.0002711,0.0000102,-0.0000156|PG=C01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 5 minutes 20.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 13:39:10 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=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; ---------------- Chair TS 3-21G 1 ---------------- Redundant internal coordinates taken from checkpoint file: hemal_ts_chair1.chk Charge = 0 Multiplicity = 1 C,0,-0.0105504966,-0.0446592723,-0.1090368425 H,0,-0.0079992673,0.14240652,0.9504204431 C,0,1.1931914783,0.0527741596,-0.7956903916 H,0,1.2634951121,-0.3675191241,-1.7817672659 C,0,-1.2190501115,0.0455651138,-0.7885264784 H,0,-1.2925332542,-0.3753666141,-1.7741570141 H,0,-2.1368525197,0.003149345,-0.2285037302 H,0,2.1146493849,0.016409154,-0.2412813797 H,0,-2.1480930832,2.0170320406,-1.921904284 C,0,-1.2267872103,1.9803259423,-1.3672559274 H,0,-1.2971250035,2.4008114426,-0.3812007174 C,0,-0.0228638304,2.0781439609,-2.0537888783 H,0,-0.0253241134,1.8911784373,-3.1132638613 C,0,1.1854622003,1.9882236676,-1.3742094711 H,0,1.2588528408,2.4088309713,-0.3885081712 H,0,2.10339438,2.0304131844,-1.9340206157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7766 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7765 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.0201 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.3919 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.7767 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.392 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.0195 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3915 calculate D2E/DX2 analytically ! ! R16 R(6,10) 2.3915 calculate D2E/DX2 analytically ! ! R17 R(6,12) 2.7767 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1958 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1894 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4908 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8802 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 119.0116 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 113.81 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.8663 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.0017 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.8116 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8114 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0016 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8643 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1901 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.4917 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1949 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8786 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0103 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8142 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4945 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 18.0774 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -35.8405 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 177.7423 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -164.4855 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -18.1085 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 35.8483 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -177.7747 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.1072 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.7756 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.4799 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.8518 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -35.835 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 177.744 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 164.4976 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 18.0766 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010550 -0.044659 -0.109037 2 1 0 -0.007999 0.142407 0.950420 3 6 0 1.193191 0.052774 -0.795690 4 1 0 1.263495 -0.367519 -1.781767 5 6 0 -1.219050 0.045565 -0.788526 6 1 0 -1.292533 -0.375367 -1.774157 7 1 0 -2.136853 0.003149 -0.228504 8 1 0 2.114649 0.016409 -0.241281 9 1 0 -2.148093 2.017032 -1.921904 10 6 0 -1.226787 1.980326 -1.367256 11 1 0 -1.297125 2.400811 -0.381201 12 6 0 -0.022864 2.078144 -2.053789 13 1 0 -0.025324 1.891178 -3.113264 14 6 0 1.185462 1.988224 -1.374209 15 1 0 1.258853 2.408831 -0.388508 16 1 0 2.103394 2.030413 -1.934021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389238 2.121272 0.000000 4 H 2.127312 3.056399 1.074214 0.000000 5 C 1.389359 2.121311 2.412263 2.705586 0.000000 6 H 2.127316 3.056377 2.705463 2.556052 1.074268 7 H 2.130192 2.437472 3.378366 3.756646 1.076005 8 H 2.130186 2.437553 1.076000 1.801378 3.378443 9 H 3.479389 4.042830 4.036192 4.164692 2.456491 10 C 2.676362 3.199221 3.146179 3.447565 2.019477 11 H 2.776630 2.921550 3.447718 4.022688 2.391484 12 C 2.878976 3.573874 2.676514 2.776686 2.676402 13 H 3.573943 4.424029 3.199321 2.921584 3.199324 14 C 2.676513 3.199265 2.020076 2.392011 3.146208 15 H 2.776527 2.921357 2.391885 3.106334 3.447469 16 H 3.479261 4.042592 2.456689 2.545327 4.036139 6 7 8 9 10 6 H 0.000000 7 H 1.801442 0.000000 8 H 3.756606 4.251542 0.000000 9 H 2.545070 2.631246 4.999796 0.000000 10 C 2.391480 2.456461 4.036086 1.076005 0.000000 11 H 3.106045 2.545043 4.164752 1.801444 1.074272 12 C 2.776683 3.479399 3.479209 2.130194 1.389362 13 H 2.921687 4.042901 4.042589 2.437483 2.121321 14 C 3.447750 4.036203 2.456617 3.378371 2.412272 15 H 4.022605 4.164579 2.545142 3.756606 2.705544 16 H 4.164812 4.999828 2.630913 4.251526 3.378438 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056366 1.075848 0.000000 14 C 2.705464 1.389232 2.121257 0.000000 15 H 2.556001 2.127278 3.056365 1.074199 0.000000 16 H 3.756591 2.130164 2.437508 1.075996 1.801405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412477 -0.000217 0.277527 2 1 0 -1.804415 -0.000300 1.279443 3 6 0 -0.976673 -1.206210 -0.256924 4 1 0 -0.822356 -1.278066 -1.317565 5 6 0 -0.976730 1.206053 -0.256659 6 1 0 -0.822605 1.277986 -1.317377 7 1 0 -1.300794 2.125580 0.198576 8 1 0 -1.300141 -2.125962 0.198270 9 1 0 1.300307 2.125878 -0.198578 10 6 0 0.976423 1.206279 0.256642 11 1 0 0.822281 1.278168 1.317365 12 6 0 1.412491 0.000104 -0.277506 13 1 0 1.804524 0.000096 -1.279384 14 6 0 0.976959 -1.205993 0.256916 15 1 0 0.822520 -1.277832 1.317525 16 1 0 1.300719 -2.125648 -0.198257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909989 4.0350180 2.4721679 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 231.7755098304 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: hemal_ts_chair1.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) = -231.619322424 A.U. after 1 cycles Convg = 0.3731D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 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= 3.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10059 -1.03223 -0.95529 -0.87199 Alpha occ. eigenvalues -- -0.76464 -0.74766 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50796 -0.50758 -0.50294 Alpha occ. eigenvalues -- -0.47900 -0.33725 -0.28098 Alpha virt. eigenvalues -- 0.14404 0.20697 0.28002 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34119 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57350 0.88002 0.88848 0.89374 Alpha virt. eigenvalues -- 0.93602 0.97947 0.98261 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07494 1.09164 1.12127 1.14707 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28945 1.29572 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40631 1.41961 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48849 1.61265 1.62727 1.67693 Alpha virt. eigenvalues -- 1.77729 1.95884 2.00063 2.28251 2.30839 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303850 0.407697 0.438616 -0.049712 0.438260 -0.049717 2 H 0.407697 0.468739 -0.042376 0.002274 -0.042385 0.002274 3 C 0.438616 -0.042376 5.373414 0.397094 -0.112903 0.000557 4 H -0.049712 0.002274 0.397094 0.474373 0.000552 0.001855 5 C 0.438260 -0.042385 -0.112903 0.000552 5.373520 0.397072 6 H -0.049717 0.002274 0.000557 0.001855 0.397072 0.474437 7 H -0.044468 -0.002379 0.003387 -0.000042 0.387635 -0.024074 8 H -0.044471 -0.002379 0.387628 -0.024088 0.003387 -0.000042 9 H 0.001087 -0.000016 0.000187 -0.000011 -0.010585 -0.000565 10 C -0.055910 0.000217 -0.018460 0.000461 0.093511 -0.021072 11 H -0.006399 0.000399 0.000462 -0.000005 -0.021073 0.000963 12 C -0.052688 0.000010 -0.055860 -0.006401 -0.055901 -0.006397 13 H 0.000010 0.000004 0.000216 0.000398 0.000217 0.000398 14 C -0.055863 0.000217 0.093065 -0.021021 -0.018457 0.000462 15 H -0.006403 0.000398 -0.021030 0.000960 0.000461 -0.000005 16 H 0.001086 -0.000016 -0.010554 -0.000564 0.000187 -0.000011 7 8 9 10 11 12 1 C -0.044468 -0.044471 0.001087 -0.055910 -0.006399 -0.052688 2 H -0.002379 -0.002379 -0.000016 0.000217 0.000399 0.000010 3 C 0.003387 0.387628 0.000187 -0.018460 0.000462 -0.055860 4 H -0.000042 -0.024088 -0.000011 0.000461 -0.000005 -0.006401 5 C 0.387635 0.003387 -0.010585 0.093511 -0.021073 -0.055901 6 H -0.024074 -0.000042 -0.000565 -0.021072 0.000963 -0.006397 7 H 0.471774 -0.000062 -0.000293 -0.010587 -0.000566 0.001087 8 H -0.000062 0.471763 0.000000 0.000187 -0.000011 0.001086 9 H -0.000293 0.000000 0.471775 0.387635 -0.024075 -0.044467 10 C -0.010587 0.000187 0.387635 5.373532 0.397074 0.438261 11 H -0.000566 -0.000011 -0.024075 0.397074 0.474447 -0.049722 12 C 0.001087 0.001086 -0.044467 0.438261 -0.049722 5.303845 13 H -0.000016 -0.000016 -0.002379 -0.042382 0.002275 0.407697 14 C 0.000187 -0.010557 0.003387 -0.112897 0.000556 0.438606 15 H -0.000011 -0.000565 -0.000042 0.000554 0.001855 -0.049717 16 H 0.000000 -0.000294 -0.000062 0.003387 -0.000042 -0.044474 13 14 15 16 1 C 0.000010 -0.055863 -0.006403 0.001086 2 H 0.000004 0.000217 0.000398 -0.000016 3 C 0.000216 0.093065 -0.021030 -0.010554 4 H 0.000398 -0.021021 0.000960 -0.000564 5 C 0.000217 -0.018457 0.000461 0.000187 6 H 0.000398 0.000462 -0.000005 -0.000011 7 H -0.000016 0.000187 -0.000011 0.000000 8 H -0.000016 -0.010557 -0.000565 -0.000294 9 H -0.002379 0.003387 -0.000042 -0.000062 10 C -0.042382 -0.112897 0.000554 0.003387 11 H 0.002275 0.000556 0.001855 -0.000042 12 C 0.407697 0.438606 -0.049717 -0.044474 13 H 0.468740 -0.042379 0.002274 -0.002379 14 C -0.042379 5.373416 0.397098 0.387633 15 H 0.002274 0.397098 0.474370 -0.024083 16 H -0.002379 0.387633 -0.024083 0.471751 Mulliken atomic charges: 1 1 C -0.224974 2 H 0.207322 3 C -0.433445 4 H 0.223875 5 C -0.433501 6 H 0.223866 7 H 0.218426 8 H 0.218434 9 H 0.218423 10 C -0.433511 11 H 0.223862 12 C -0.224965 13 H 0.207322 14 C -0.433453 15 H 0.223884 16 H 0.218435 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017652 2 H 0.000000 3 C 0.008863 4 H 0.000000 5 C 0.008791 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008774 11 H 0.000000 12 C -0.017642 13 H 0.000000 14 C 0.008865 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212647 2 H 0.027485 3 C 0.084238 4 H -0.009708 5 C 0.084299 6 H -0.009754 7 H 0.017999 8 H 0.018097 9 H 0.017999 10 C 0.084271 11 H -0.009762 12 C -0.212626 13 H 0.027481 14 C 0.084226 15 H -0.009702 16 H 0.018106 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185162 2 H 0.000000 3 C 0.092627 4 H 0.000000 5 C 0.092543 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092508 11 H 0.000000 12 C -0.185145 13 H 0.000000 14 C 0.092629 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3771 YY= -35.6418 ZZ= -36.8778 XY= -0.0012 XZ= -2.0270 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3238 ZZ= 2.0877 XY= -0.0012 XZ= -2.0270 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0072 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0029 XXZ= -0.0008 XZZ= -0.0004 YZZ= -0.0015 YYZ= -0.0002 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5271 YYYY= -308.2069 ZZZZ= -86.4923 XXXY= -0.0082 XXXZ= -13.2412 YYYX= -0.0028 YYYZ= -0.0012 ZZZX= -2.6573 ZZZY= -0.0001 XXYY= -111.4695 XXZZ= -73.4471 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317755098304D+02 E-N=-1.001892077862D+03 KE= 2.312273405171D+02 Exact polarizability: 64.165 -0.001 70.926 -5.816 -0.001 49.756 Approx polarizability: 63.885 -0.001 69.170 -7.408 -0.001 45.872 Full mass-weighted force constant matrix: Low frequencies --- -817.9463 -5.0987 -4.6952 -2.3419 -0.0008 -0.0008 Low frequencies --- -0.0004 209.5091 396.3586 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0620323 2.5574808 0.4528540 Diagonal vibrational hyperpolarizability: 0.0033407 0.0683245 -0.0008482 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 -- -817.9463 209.5090 396.3586 Red. masses -- 9.8837 2.2186 6.7664 Frc consts -- 3.8960 0.0574 0.6263 IR Inten -- 5.8969 1.5749 0.0000 Raman Activ -- 0.0007 0.0000 16.8216 Depolar (P) -- 0.2856 0.6865 0.3862 Depolar (U) -- 0.4443 0.8141 0.5572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 9 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 10 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 11 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.3545 422.0354 497.0688 Red. masses -- 4.3759 1.9982 1.8037 Frc consts -- 0.4534 0.2097 0.2626 IR Inten -- 0.0007 6.3543 0.0000 Raman Activ -- 17.1911 0.0011 3.8771 Depolar (P) -- 0.7500 0.7497 0.5416 Depolar (U) -- 0.8571 0.8569 0.7026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.26 0.23 0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.26 -0.23 0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.2076 574.9848 876.2979 Red. masses -- 1.5772 2.6381 1.6038 Frc consts -- 0.2593 0.5139 0.7256 IR Inten -- 1.2930 0.0000 172.3124 Raman Activ -- 0.0000 36.2774 0.0032 Depolar (P) -- 0.7476 0.7496 0.7229 Depolar (U) -- 0.8555 0.8569 0.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 6 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 10 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 11 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.7475 905.5575 909.7742 Red. masses -- 1.3915 1.1817 1.1450 Frc consts -- 0.6302 0.5710 0.5584 IR Inten -- 0.0562 30.2105 0.0017 Raman Activ -- 9.7417 0.0000 0.7407 Depolar (P) -- 0.7216 0.3317 0.7500 Depolar (U) -- 0.8383 0.4982 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 4 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 5 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 6 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 7 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 8 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 9 1 0.30 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 10 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 11 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.41 0.00 0.16 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 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.2616 1087.1101 1097.1079 Red. masses -- 1.2974 1.9477 1.2732 Frc consts -- 0.7942 1.3562 0.9029 IR Inten -- 3.4559 0.0000 38.2765 Raman Activ -- 0.0000 36.6143 0.0000 Depolar (P) -- 0.4634 0.1283 0.7264 Depolar (U) -- 0.6334 0.2274 0.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 4 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 5 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 6 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 9 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 10 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 11 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.03 0.09 0.01 -0.25 0.08 -0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5473 1135.3327 1137.6010 Red. masses -- 1.0522 1.7031 1.0262 Frc consts -- 0.7605 1.2934 0.7825 IR Inten -- 0.0002 4.2893 2.7822 Raman Activ -- 3.5673 0.0000 0.0000 Depolar (P) -- 0.7500 0.7477 0.3706 Depolar (U) -- 0.8571 0.8556 0.5408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 4 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 5 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 6 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 7 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 0.24 0.12 -0.06 8 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.05 9 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -0.24 0.12 0.05 10 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0929 1222.1718 1247.6729 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0054 1.0306 1.1309 IR Inten -- 0.0000 0.0000 0.0007 Raman Activ -- 21.0131 12.7242 7.7030 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 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 4 1 -0.16 0.01 -0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 5 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 -0.06 -0.01 -0.02 6 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 0.33 0.05 0.05 7 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 0.34 0.07 0.09 8 1 -0.40 0.20 0.00 -0.03 0.02 0.01 -0.35 0.06 -0.09 9 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 0.34 -0.07 0.09 10 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 -0.06 0.01 -0.02 11 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 12 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 0.07 0.01 0.02 15 1 0.16 0.01 0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 0.03 0.02 -0.01 -0.35 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.4652 1367.8162 1391.5251 Red. masses -- 1.3419 1.4592 1.8710 Frc consts -- 1.2702 1.6084 2.1346 IR Inten -- 6.2244 2.9349 0.0000 Raman Activ -- 0.0007 0.0000 23.9189 Depolar (P) -- 0.7499 0.6853 0.2113 Depolar (U) -- 0.8571 0.8133 0.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 0.40 0.08 0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 10 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 11 1 0.40 -0.08 0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 12 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8306 1414.4333 1575.1967 Red. masses -- 1.3657 1.9614 1.4009 Frc consts -- 1.6038 2.3120 2.0480 IR Inten -- 0.0001 1.1691 4.8950 Raman Activ -- 26.0860 0.0026 0.0000 Depolar (P) -- 0.7500 0.7496 0.0924 Depolar (U) -- 0.8571 0.8569 0.1691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 6 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 10 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 11 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9678 1677.7133 1679.4709 Red. masses -- 1.2443 1.4319 1.2231 Frc consts -- 1.8909 2.3746 2.0326 IR Inten -- 0.0000 0.2007 11.5385 Raman Activ -- 18.2794 0.0020 0.0006 Depolar (P) -- 0.7500 0.7365 0.7468 Depolar (U) -- 0.8571 0.8483 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 4 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 0.07 0.33 -0.05 5 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 6 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.05 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 9 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 11 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7155 1731.9177 3299.1200 Red. masses -- 1.2185 2.5153 1.0603 Frc consts -- 2.0279 4.4452 6.7995 IR Inten -- 0.0004 0.0000 17.9124 Raman Activ -- 18.7696 3.2905 2.8533 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 3 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 4 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 -0.03 0.01 0.17 5 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 -0.01 0.04 -0.01 6 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.06 -0.01 0.33 7 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.13 -0.39 -0.20 8 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.08 0.23 -0.12 9 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 0.13 0.39 -0.20 10 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 -0.01 -0.04 -0.01 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.06 0.01 0.33 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 0.12 -0.03 0.00 0.02 0.00 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.03 -0.01 0.17 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.08 -0.23 -0.12 34 35 36 A A A Frequencies -- 3299.6710 3303.9634 3306.0242 Red. masses -- 1.0590 1.0633 1.0571 Frc consts -- 6.7934 6.8390 6.8075 IR Inten -- 1.0837 0.1434 42.0698 Raman Activ -- 45.9372 148.9854 0.4398 Depolar (P) -- 0.7499 0.2677 0.4240 Depolar (U) -- 0.8571 0.4223 0.5955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.03 0.00 -0.07 -0.14 0.00 0.36 -0.01 0.00 0.02 3 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 4 1 0.06 -0.02 -0.37 -0.04 0.01 0.21 -0.06 0.02 0.34 5 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 -0.04 -0.01 0.25 -0.05 -0.01 0.25 0.05 0.01 -0.32 7 1 0.08 -0.23 -0.12 0.11 -0.31 -0.16 -0.10 0.29 0.15 8 1 -0.13 -0.39 0.20 0.10 0.27 -0.14 0.11 0.32 -0.17 9 1 0.08 0.23 -0.12 -0.11 -0.31 0.16 0.10 0.29 -0.15 10 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 -0.04 0.01 0.25 0.05 -0.01 -0.25 -0.05 0.01 0.32 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 -0.06 0.14 0.00 -0.36 0.01 0.00 -0.03 14 6 0.00 -0.04 0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.06 0.02 -0.37 0.04 0.01 -0.21 0.06 0.02 -0.34 16 1 -0.13 0.39 0.20 -0.10 0.28 0.14 -0.11 0.33 0.17 37 38 39 A A A Frequencies -- 3316.9070 3319.4835 3372.4190 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0352 7.4689 IR Inten -- 26.5538 0.0046 6.2206 Raman Activ -- 0.0044 319.8446 0.1552 Depolar (P) -- 0.5096 0.1416 0.5628 Depolar (U) -- 0.6752 0.2481 0.7202 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.01 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 0.06 -0.03 -0.35 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 6 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.37 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.28 -0.14 9 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.37 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 -0.01 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.35 16 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 -0.09 0.28 0.13 40 41 42 A A A Frequencies -- 3378.0625 3378.4229 3382.9565 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4992 IR Inten -- 0.0051 0.0824 43.2430 Raman Activ -- 124.2735 93.2397 0.1664 Depolar (P) -- 0.6448 0.7486 0.7488 Depolar (U) -- 0.7840 0.8562 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.01 0.00 -0.02 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.05 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.07 -0.03 -0.40 -0.05 0.02 0.32 -0.06 0.03 0.38 5 6 -0.01 0.02 0.03 -0.01 0.02 0.05 0.01 -0.02 -0.04 6 1 0.05 0.02 -0.30 0.06 0.03 -0.42 -0.05 -0.03 0.35 7 1 0.08 -0.25 -0.12 0.11 -0.31 -0.15 -0.09 0.26 0.12 8 1 0.11 0.32 -0.15 -0.08 -0.24 0.11 -0.09 -0.28 0.13 9 1 -0.10 -0.30 0.14 0.09 0.26 -0.13 -0.09 -0.26 0.12 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 1 -0.06 0.03 0.37 0.05 -0.02 -0.35 -0.05 0.03 0.35 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 0.01 -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 -0.05 -0.03 0.32 -0.06 -0.03 0.39 -0.06 -0.03 0.38 16 1 -0.09 0.26 0.13 -0.10 0.29 0.14 -0.09 0.28 0.14 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.10426 447.26967 730.02371 X 0.99990 -0.00007 -0.01383 Y 0.00007 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19365 0.11865 Rotational constants (GHZ): 4.59100 4.03502 2.47217 1 imaginary frequencies ignored. Zero-point vibrational energy 400724.3 (Joules/Mol) 95.77541 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 570.27 603.36 607.21 715.17 (Kelvin) 759.97 827.27 1260.80 1261.44 1302.89 1308.96 1466.49 1564.11 1578.49 1593.51 1633.49 1636.75 1676.31 1758.43 1795.12 1823.60 1967.98 2002.09 2031.31 2035.05 2266.35 2310.63 2413.85 2416.38 2418.17 2491.84 4746.69 4747.48 4753.66 4756.63 4772.28 4775.99 4852.15 4860.27 4860.79 4867.31 Zero-point correction= 0.152628 (Hartree/Particle) Thermal correction to Energy= 0.157986 Thermal correction to Enthalpy= 0.158931 Thermal correction to Gibbs Free Energy= 0.124123 Sum of electronic and zero-point Energies= -231.466695 Sum of electronic and thermal Energies= -231.461336 Sum of electronic and thermal Enthalpies= -231.460392 Sum of electronic and thermal Free Energies= -231.495200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.138 20.845 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.883 7.776 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 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.808436D-57 -57.092354 -131.460004 Total V=0 0.129250D+14 13.111430 30.190184 Vib (Bot) 0.215673D-69 -69.666205 -160.412365 Vib (Bot) 1 0.948195D+00 -0.023103 -0.053196 Vib (Bot) 2 0.450880D+00 -0.345939 -0.796554 Vib (Bot) 3 0.418920D+00 -0.377869 -0.870075 Vib (Bot) 4 0.415406D+00 -0.381528 -0.878500 Vib (Bot) 5 0.331504D+00 -0.479511 -1.104116 Vib (Bot) 6 0.303282D+00 -0.518153 -1.193092 Vib (Bot) 7 0.266349D+00 -0.574548 -1.322946 Vib (V=0) 0.344810D+01 0.537580 1.237823 Vib (V=0) 1 0.157195D+01 0.196438 0.452316 Vib (V=0) 2 0.117327D+01 0.069398 0.159795 Vib (V=0) 3 0.115230D+01 0.061565 0.141759 Vib (V=0) 4 0.115005D+01 0.060716 0.139803 Vib (V=0) 5 0.109991D+01 0.041358 0.095230 Vib (V=0) 6 0.108479D+01 0.035346 0.081387 Vib (V=0) 7 0.106652D+01 0.027968 0.064399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128249D+06 5.108053 11.761728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047418 0.000020971 -0.000015120 2 1 0.000006992 -0.000001843 0.000000280 3 6 0.000011121 -0.000096178 0.000075850 4 1 -0.000014638 0.000002129 -0.000022188 5 6 -0.000041300 0.000001509 -0.000065277 6 1 -0.000000404 -0.000019735 0.000020528 7 1 0.000002642 -0.000002414 -0.000001149 8 1 -0.000008497 -0.000011071 0.000012332 9 1 0.000002757 0.000001036 0.000001182 10 6 -0.000037573 0.000007540 0.000068049 11 1 -0.000003047 0.000016049 -0.000022146 12 6 0.000041326 -0.000024230 0.000006763 13 1 0.000005015 0.000000522 -0.000000582 14 6 -0.000001669 0.000087007 -0.000078728 15 1 -0.000006315 0.000009485 0.000027944 16 1 -0.000003828 0.000009224 -0.000007739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096178 RMS 0.000032282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083511 RMS 0.000022117 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 --- -0.07760 0.01124 0.01358 0.01442 0.01457 Eigenvalues --- 0.01865 0.02169 0.02470 0.03878 0.04173 Eigenvalues --- 0.04980 0.06054 0.06526 0.08928 0.11069 Eigenvalues --- 0.11771 0.11964 0.13369 0.13390 0.15856 Eigenvalues --- 0.15888 0.15988 0.16219 0.17588 0.22339 Eigenvalues --- 0.23812 0.25554 0.30068 0.34529 0.36474 Eigenvalues --- 0.38607 0.39071 0.39322 0.39339 0.39346 Eigenvalues --- 0.39445 0.39587 0.40103 0.44897 0.51243 Eigenvalues --- 0.52792 0.593751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.16042 -0.16051 0.02115 -0.02113 R6 R7 R8 R9 R10 1 0.01680 0.00373 -0.53079 -0.09558 -0.02112 R11 R12 R13 R14 R15 1 -0.09563 -0.01682 -0.00374 0.53091 0.09558 R16 R17 R18 R19 R20 1 0.09558 0.02113 -0.00374 -0.01682 -0.16051 R21 R22 R23 R24 A1 1 0.00000 0.16041 0.01679 0.00373 -0.01835 A2 A3 A4 A5 A6 1 0.01834 -0.00001 -0.06408 -0.05619 -0.01609 A7 A8 A9 A10 A11 1 0.06419 0.05626 0.01614 0.01615 0.05627 A12 A13 A14 A15 A16 1 0.06419 0.01834 -0.00002 -0.01835 -0.06407 A17 A18 D1 D2 D3 1 -0.05618 -0.01609 -0.14015 0.11505 -0.13655 D4 D5 D6 D7 D8 1 0.11865 -0.14014 0.11505 -0.13645 0.11874 D9 D10 D11 D12 D13 1 0.11503 0.11874 -0.14016 -0.13646 -0.13656 D14 D15 D16 1 0.11863 -0.14014 0.11505 Angle between quadratic step and forces= 79.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029701 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62528 -0.00004 0.00000 0.00006 0.00006 2.62534 R3 2.62551 0.00005 0.00000 -0.00017 -0.00017 2.62534 R4 5.24707 -0.00001 0.00000 0.00046 0.00046 5.24753 R5 5.24688 0.00002 0.00000 0.00065 0.00065 5.24753 R6 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R7 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R8 3.81739 0.00008 0.00000 0.00067 0.00067 3.81806 R9 4.52001 0.00000 0.00000 0.00069 0.00069 4.52070 R10 5.24718 0.00002 0.00000 0.00035 0.00035 5.24753 R11 4.52025 -0.00001 0.00000 0.00045 0.00045 4.52070 R12 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R13 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R14 3.81626 -0.00005 0.00000 0.00180 0.00180 3.81806 R15 4.51925 0.00003 0.00000 0.00145 0.00145 4.52070 R16 4.51924 0.00003 0.00000 0.00146 0.00146 4.52070 R17 5.24717 -0.00001 0.00000 0.00036 0.00036 5.24753 R18 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R19 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 R20 2.62551 0.00005 0.00000 -0.00018 -0.00018 2.62534 R21 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R22 2.62527 -0.00004 0.00000 0.00007 0.00007 2.62534 R23 2.02994 0.00002 0.00000 0.00008 0.00008 2.03002 R24 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06291 -0.00002 0.00000 -0.00008 -0.00008 2.06283 A2 2.06279 0.00000 0.00000 0.00003 0.00003 2.06283 A3 2.10296 0.00003 0.00000 0.00018 0.00018 2.10314 A4 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A5 2.07714 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A6 1.98636 0.00003 0.00000 0.00015 0.00015 1.98651 A7 2.07461 0.00000 0.00000 0.00014 0.00014 2.07474 A8 2.07697 0.00000 0.00000 0.00010 0.00010 2.07707 A9 1.98639 0.00000 0.00000 0.00013 0.00013 1.98651 A10 1.98638 0.00000 0.00000 0.00013 0.00013 1.98651 A11 2.07697 0.00000 0.00000 0.00011 0.00011 2.07707 A12 2.07457 0.00001 0.00000 0.00017 0.00017 2.07474 A13 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A14 2.10298 0.00002 0.00000 0.00017 0.00017 2.10314 A15 2.06289 -0.00002 0.00000 -0.00006 -0.00006 2.06283 A16 2.07482 -0.00001 0.00000 -0.00008 -0.00008 2.07474 A17 2.07712 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A18 1.98643 0.00002 0.00000 0.00008 0.00008 1.98651 D1 2.87097 0.00001 0.00000 0.00006 0.00006 2.87103 D2 0.31551 0.00001 0.00000 0.00006 0.00006 0.31556 D3 -0.62554 0.00003 0.00000 0.00050 0.00050 -0.62503 D4 3.10219 0.00002 0.00000 0.00049 0.00049 3.10268 D5 -2.87081 0.00002 0.00000 -0.00022 -0.00022 -2.87103 D6 -0.31605 0.00001 0.00000 0.00049 0.00049 -0.31556 D7 0.62567 0.00000 0.00000 -0.00064 -0.00064 0.62503 D8 -3.10275 -0.00001 0.00000 0.00007 0.00007 -3.10268 D9 -0.31603 0.00001 0.00000 0.00047 0.00047 -0.31556 D10 -3.10277 -0.00001 0.00000 0.00009 0.00009 -3.10268 D11 -2.87072 0.00001 0.00000 -0.00032 -0.00032 -2.87103 D12 0.62573 0.00000 0.00000 -0.00070 -0.00070 0.62503 D13 -0.62544 0.00003 0.00000 0.00041 0.00041 -0.62503 D14 3.10222 0.00002 0.00000 0.00046 0.00046 3.10268 D15 2.87103 0.00001 0.00000 0.00001 0.00001 2.87103 D16 0.31550 0.00000 0.00000 0.00007 0.00007 0.31556 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-5.395373D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7766 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7765 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,8) 1.076 -DE/DX = 0.0 ! ! R8 R(3,14) 2.0201 -DE/DX = 0.0001 ! ! R9 R(3,15) 2.3919 -DE/DX = 0.0 ! ! R10 R(4,12) 2.7767 -DE/DX = 0.0 ! ! R11 R(4,14) 2.392 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,7) 1.076 -DE/DX = 0.0 ! ! R14 R(5,10) 2.0195 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3915 -DE/DX = 0.0 ! ! R16 R(6,10) 2.3915 -DE/DX = 0.0 ! ! R17 R(6,12) 2.7767 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R20 R(10,12) 1.3894 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1958 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1894 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4908 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8802 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0116 -DE/DX = 0.0 ! ! A6 A(4,3,8) 113.81 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.8663 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.0017 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8116 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8114 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0016 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8643 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1901 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4917 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1949 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8786 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0103 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4945 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0774 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -35.8405 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 177.7423 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -164.4855 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -18.1085 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 35.8483 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -177.7747 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.1072 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7756 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.4799 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8518 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.835 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.744 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.4976 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.0766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|23-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Chair TS 3-21G 1||0,1| C,-0.0105504966,-0.0446592723,-0.1090368425|H,-0.0079992673,0.14240652 ,0.9504204431|C,1.1931914783,0.0527741596,-0.7956903916|H,1.2634951121 ,-0.3675191241,-1.7817672659|C,-1.2190501115,0.0455651138,-0.788526478 4|H,-1.2925332542,-0.3753666141,-1.7741570141|H,-2.1368525197,0.003149 345,-0.2285037302|H,2.1146493849,0.016409154,-0.2412813797|H,-2.148093 0832,2.0170320406,-1.921904284|C,-1.2267872103,1.9803259423,-1.3672559 274|H,-1.2971250035,2.4008114426,-0.3812007174|C,-0.0228638304,2.07814 39609,-2.0537888783|H,-0.0253241134,1.8911784373,-3.1132638613|C,1.185 4622003,1.9882236676,-1.3742094711|H,1.2588528408,2.4088309713,-0.3885 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 13:40:09 2009.