Entering Link 1 = C:\G03W\l1.exe PID= 4792. 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 17-Mar-2011 ****************************************** %chk=chair_ts_guess.chk %mem=6MW %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; --------------------------- Transition state exercise b --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 3 B9 2 A8 1 D7 0 C 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 C 11 B12 10 A11 3 D10 0 H 11 B13 10 A12 3 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.38853 B2 1.38853 B3 1.07394 B4 1.07226 B5 1.07556 B6 1.07396 B7 1.07226 B8 4.32523 B9 3.41038 B10 1.38853 B11 1.07394 B12 1.38853 B13 1.07556 B14 1.07396 B15 1.07226 A1 124.29767 A2 121.12514 A3 121.41848 A4 117.85202 A5 121.12266 A6 121.41415 A7 54.75544 A8 55.25111 A9 56.57419 A10 76.10344 A11 124.29767 A12 117.85202 A13 121.12266 A14 121.41415 D1 0. D2 -179.99717 D3 180. D4 0.01315 D5 -179.99218 D6 35.17844 D7 45.35898 D8 177.51072 D9 34.25425 D10 -42.7154 D11 137.28238 D12 0.01315 D13 -179.99218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0723 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1685 calculate D2E/DX2 analytically ! ! R5 R(1,12) 1.937 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.4488 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.2417 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.0723 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.1691 calculate D2E/DX2 analytically ! ! R13 R(3,15) 1.937 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.0118 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.3666 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.0345 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.3885 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0756 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1251 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4185 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.4564 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.2977 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.852 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.8503 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.1227 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.4141 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 117.4632 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 121.4185 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 117.4564 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1251 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 124.2977 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 117.852 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.8503 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 121.1227 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 121.4141 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4632 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.9972 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0028 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 0.0131 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -179.9922 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) -179.9869 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 0.0078 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) -179.9972 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 0.0006 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 0.0021 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 179.9999 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 0.0131 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) -179.9922 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) -179.9846 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 0.01 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 67 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 6 0 0.000000 0.000000 1.388534 3 6 0 1.147095 0.000000 2.170961 4 1 0 0.919334 0.000000 -0.555128 5 1 0 -0.915047 0.000045 -0.558952 6 1 0 -0.950963 0.000000 1.891024 7 1 0 2.123732 0.000211 1.724240 8 1 0 1.093154 -0.000125 3.241862 9 1 0 0.712079 2.035104 -1.620707 10 6 0 0.650742 1.993807 -0.551001 11 6 0 1.789058 2.051543 0.242049 12 1 0 -0.326349 1.905873 -0.114077 13 6 0 1.779171 2.003116 1.629700 14 1 0 2.740956 2.139518 -0.250878 15 1 0 0.858433 1.915401 2.175528 16 1 0 2.687712 2.051576 2.197102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.455381 1.388531 0.000000 4 H 1.073937 2.150115 2.735586 0.000000 5 H 1.072259 2.151747 3.421236 1.834385 0.000000 6 H 2.116673 1.075559 2.116651 3.079232 2.450240 7 H 2.735552 2.150102 1.073956 2.578002 3.800941 8 H 3.421207 2.151699 1.072259 3.800967 4.298728 9 H 2.697294 3.701923 4.325232 2.306526 2.813597 10 C 2.168487 2.856664 3.410382 2.011822 2.535122 11 C 2.732791 2.953640 2.888191 2.366589 3.487468 12 H 1.936975 2.448816 3.320360 2.319182 2.043688 13 C 3.135896 2.689997 2.169092 3.086303 4.007656 14 H 3.486161 3.844223 3.603226 2.826378 4.247189 15 H 3.023010 2.241658 1.937036 3.336008 3.780371 16 H 4.032371 3.476571 2.565765 3.861463 4.978402 6 7 8 9 10 6 H 0.000000 7 H 3.079216 0.000000 8 H 2.450138 1.834467 0.000000 9 H 4.386298 4.161998 5.285069 0.000000 10 C 3.536129 3.364647 4.307819 1.072259 0.000000 11 C 3.799430 2.552814 3.700338 2.151747 1.388534 12 H 2.836005 3.607473 4.112195 1.834385 1.073937 13 C 3.396233 2.034524 2.661327 3.421236 2.455381 14 H 4.774469 2.976356 4.415038 2.450240 2.116673 15 H 2.650211 2.339358 2.204859 3.800941 2.735552 16 H 4.188389 2.179397 2.800646 4.298728 3.421207 11 12 13 14 15 11 C 0.000000 12 H 2.150115 0.000000 13 C 1.388531 2.735586 0.000000 14 H 1.075559 3.079232 2.116651 0.000000 15 H 2.150102 2.578002 1.073956 3.079216 0.000000 16 H 2.151699 3.800967 1.072259 2.450138 1.834467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433977 1.482128 0.301676 2 6 0 1.334786 0.562284 -0.218376 3 6 0 1.524971 -0.717501 0.285607 4 1 0 -0.180552 1.239608 1.148364 5 1 0 0.324528 2.459818 -0.124801 6 1 0 1.923918 0.860670 -1.067326 7 1 0 0.964766 -1.069949 1.131380 8 1 0 2.234732 -1.391077 -0.152884 9 1 0 -2.257205 1.376646 0.153983 10 6 0 -1.516986 0.723063 -0.263922 11 6 0 -1.358409 -0.577974 0.194536 12 1 0 -0.900823 1.112754 -1.052482 13 6 0 -0.421106 -1.473860 -0.302323 14 1 0 -2.003963 -0.913854 0.986541 15 1 0 0.249960 -1.193798 -1.092650 16 1 0 -0.338761 -2.469665 0.086688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7072355 3.7140922 2.3041838 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 229.6814247309 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) = -231.532051360 A.U. after 14 cycles Convg = 0.2721D-08 -V/T = 2.0012 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 68.05 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 -- -11.17760 -11.17271 -11.17032 -11.16564 -11.16243 Alpha occ. eigenvalues -- -11.16215 -1.10421 -1.03638 -0.96703 -0.87377 Alpha occ. eigenvalues -- -0.78413 -0.74033 -0.66571 -0.64647 -0.61341 Alpha occ. eigenvalues -- -0.59453 -0.54727 -0.52796 -0.52471 -0.50728 Alpha occ. eigenvalues -- -0.43990 -0.31935 -0.25921 Alpha virt. eigenvalues -- 0.12219 0.16848 0.27599 0.28416 0.30529 Alpha virt. eigenvalues -- 0.30737 0.32015 0.36046 0.36515 0.37695 Alpha virt. eigenvalues -- 0.38531 0.39183 0.40762 0.53558 0.54069 Alpha virt. eigenvalues -- 0.57262 0.59799 0.84500 0.89991 0.92899 Alpha virt. eigenvalues -- 0.93288 0.99134 1.01124 1.04930 1.06231 Alpha virt. eigenvalues -- 1.06608 1.07009 1.15559 1.17299 1.20338 Alpha virt. eigenvalues -- 1.20787 1.27326 1.29750 1.33303 1.33682 Alpha virt. eigenvalues -- 1.37141 1.38046 1.39036 1.41609 1.43315 Alpha virt. eigenvalues -- 1.47573 1.56402 1.67110 1.68189 1.70267 Alpha virt. eigenvalues -- 1.73607 1.87988 1.95179 2.17698 2.23769 Alpha virt. eigenvalues -- 2.33921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442218 0.435944 -0.094157 0.405483 0.393194 -0.038282 2 C 0.435944 5.326614 0.428768 -0.048112 -0.046596 0.405712 3 C -0.094157 0.428768 5.424580 0.001877 0.002329 -0.039100 4 H 0.405483 -0.048112 0.001877 0.434417 -0.018801 0.001700 5 H 0.393194 -0.046596 0.002329 -0.018801 0.457267 -0.001251 6 H -0.038282 0.405712 -0.039100 0.001700 -0.001251 0.447288 7 H 0.001884 -0.047290 0.401920 0.001197 -0.000012 0.001694 8 H 0.002289 -0.046999 0.391809 -0.000005 -0.000041 -0.001245 9 H -0.002569 0.000915 0.000019 -0.000917 -0.000010 -0.000005 10 C 0.017179 -0.032750 -0.007369 -0.026676 -0.008220 0.000139 11 C -0.044624 -0.017579 -0.027132 -0.016224 0.001460 -0.000044 12 H -0.029820 -0.013933 0.000262 -0.001238 -0.002925 0.000308 13 C -0.016324 -0.053664 0.021206 0.000626 0.000159 0.000250 14 H 0.000183 -0.000122 0.000043 0.000239 -0.000012 0.000001 15 H 0.000474 -0.024179 -0.034431 0.000139 -0.000012 0.000335 16 H 0.000174 0.001521 -0.005553 -0.000008 -0.000001 -0.000012 7 8 9 10 11 12 1 C 0.001884 0.002289 -0.002569 0.017179 -0.044624 -0.029820 2 C -0.047290 -0.046999 0.000915 -0.032750 -0.017579 -0.013933 3 C 0.401920 0.391809 0.000019 -0.007369 -0.027132 0.000262 4 H 0.001197 -0.000005 -0.000917 -0.026676 -0.016224 -0.001238 5 H -0.000012 -0.000041 -0.000010 -0.008220 0.001460 -0.002925 6 H 0.001694 -0.001245 -0.000005 0.000139 -0.000044 0.000308 7 H 0.428976 -0.018837 0.000001 0.000264 -0.009422 0.000039 8 H -0.018837 0.452309 0.000000 0.000023 0.000846 -0.000001 9 H 0.000001 0.000000 0.455267 0.391807 -0.046608 -0.019675 10 C 0.000264 0.000023 0.391807 5.418777 0.429794 0.406341 11 C -0.009422 0.000846 -0.046608 0.429794 5.297224 -0.047956 12 H 0.000039 -0.000001 -0.019675 0.406341 -0.047956 0.437514 13 C -0.023244 -0.004306 0.002264 -0.092389 0.432693 0.002068 14 H 0.000226 -0.000005 -0.001343 -0.038886 0.405995 0.001699 15 H -0.000778 -0.001298 -0.000004 0.001959 -0.049278 0.001235 16 H -0.001875 -0.000030 -0.000039 0.002319 -0.046259 -0.000014 13 14 15 16 1 C -0.016324 0.000183 0.000474 0.000174 2 C -0.053664 -0.000122 -0.024179 0.001521 3 C 0.021206 0.000043 -0.034431 -0.005553 4 H 0.000626 0.000239 0.000139 -0.000008 5 H 0.000159 -0.000012 -0.000012 -0.000001 6 H 0.000250 0.000001 0.000335 -0.000012 7 H -0.023244 0.000226 -0.000778 -0.001875 8 H -0.004306 -0.000005 -0.001298 -0.000030 9 H 0.002264 -0.001343 -0.000004 -0.000039 10 C -0.092389 -0.038886 0.001959 0.002319 11 C 0.432693 0.405995 -0.049278 -0.046259 12 H 0.002068 0.001699 0.001235 -0.000014 13 C 5.432217 -0.038276 0.411192 0.392592 14 H -0.038276 0.448454 0.001732 -0.001370 15 H 0.411192 0.001732 0.444773 -0.019699 16 H 0.392592 -0.001370 -0.019699 0.458726 Mulliken atomic charges: 1 1 C -0.473249 2 C -0.268250 3 C -0.465072 4 H 0.266302 5 H 0.223471 6 H 0.222511 7 H 0.265257 8 H 0.225493 9 H 0.220896 10 C -0.462311 11 C -0.262888 12 H 0.266097 13 C -0.467066 14 H 0.221443 15 H 0.267840 16 H 0.219528 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016524 2 C -0.045740 3 C 0.025678 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.024681 11 C -0.041445 12 H 0.000000 13 C 0.020302 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.129506 2 C -0.061064 3 C -0.082062 4 H 0.076809 5 H 0.046515 6 H 0.030370 7 H 0.073315 8 H 0.040834 9 H 0.036755 10 C -0.091064 11 C -0.035209 12 H 0.081312 13 C -0.140403 14 H 0.028930 15 H 0.082509 16 H 0.041959 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006183 2 C -0.030694 3 C 0.032087 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.027003 11 C -0.006279 12 H 0.000000 13 C -0.015934 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 589.7131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0629 Y= 0.0151 Z= 0.0789 Tot= 0.1020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7284 YY= -36.8377 ZZ= -40.1535 XY= -3.6720 XZ= -5.1867 YZ= -2.6264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1552 YY= 2.7355 ZZ= -0.5803 XY= -3.6720 XZ= -5.1867 YZ= -2.6264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8645 YYY= 0.0639 ZZZ= 0.4661 XYY= -0.1738 XXY= -0.7715 XXZ= 0.1643 XZZ= 0.5884 YZZ= 0.2449 YYZ= 0.0625 XYZ= -0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.9149 YYYY= -312.6683 ZZZZ= -83.8530 XXXY= -17.3072 XXXZ= -26.4503 YYYX= -11.7135 YYYZ= -12.9116 ZZZX= -9.7749 ZZZY= -5.0981 XXYY= -120.4438 XXZZ= -84.2079 YYZZ= -71.4727 XXYZ= -3.0363 YYXZ= -8.3892 ZZXY= -1.4440 N-N= 2.296814247309D+02 E-N=-9.973654300268D+02 KE= 2.312634748068D+02 Exact polarizability: 85.579 -1.655 74.974 1.246 -0.893 43.582 Approx polarizability: 83.208 -3.437 75.536 -3.116 -2.341 38.074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015337121 -0.001069720 0.005801046 2 6 0.002039467 -0.039858589 -0.008134125 3 6 0.004081719 0.004450439 -0.026122051 4 1 -0.008976058 -0.036202693 0.002000664 5 1 0.000090943 -0.007150469 0.000722821 6 1 -0.000456320 0.002277286 0.000359105 7 1 -0.004921970 -0.033548603 0.005220116 8 1 -0.000134862 0.000736112 -0.000148504 9 1 0.000332640 -0.002366730 -0.000139987 10 6 -0.002299800 -0.002293621 0.023875228 11 6 -0.006124125 0.028751204 0.005953931 12 1 0.004371130 0.040431206 -0.006035464 13 6 -0.013327393 -0.000852806 -0.001287458 14 1 0.000524985 -0.002610295 -0.000367566 15 1 0.009694116 0.043894876 -0.001269381 16 1 -0.000231593 0.005412403 -0.000428377 ------------------------------------------------------------------- Cartesian Forces: Max 0.043894876 RMS 0.014925549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034713401 RMS 0.010758346 Search for a saddle point. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11920 0.00361 0.01395 0.01844 0.02241 Eigenvalues --- 0.02347 0.02419 0.03004 0.03064 0.03266 Eigenvalues --- 0.03850 0.04667 0.05353 0.06144 0.08814 Eigenvalues --- 0.11655 0.11969 0.12193 0.12362 0.12446 Eigenvalues --- 0.12879 0.13250 0.14775 0.16021 0.16427 Eigenvalues --- 0.20122 0.22986 0.23903 0.33797 0.39140 Eigenvalues --- 0.39289 0.40068 0.40194 0.40304 0.40361 Eigenvalues --- 0.40372 0.40474 0.40567 0.41514 0.48379 Eigenvalues --- 0.52221 0.583291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18559 -0.01037 -0.00223 -0.52450 0.12176 R6 R7 R8 R9 R10 1 -0.17098 0.00119 -0.12846 0.10663 0.00873 R11 R12 R13 R14 R15 1 0.00399 0.57607 -0.11475 0.10689 -0.12758 R16 R17 R18 R19 R20 1 -0.05929 -0.00316 0.17074 -0.01478 -0.17413 R21 R22 R23 A1 A2 1 -0.00060 0.01681 0.00223 0.03815 -0.03010 A3 A4 A5 A6 A7 1 -0.00804 0.05187 -0.04905 -0.00283 0.00536 A8 A9 A10 A11 A12 1 -0.00225 -0.00313 -0.01410 -0.01799 0.03210 A13 A14 A15 A16 A17 1 -0.02561 -0.01092 0.03653 -0.03410 0.02484 A18 D1 D2 D3 D4 1 0.00925 0.11370 0.13166 -0.10889 -0.09093 D5 D6 D7 D8 D9 1 0.12149 -0.05325 0.10353 -0.07120 -0.01640 D10 D11 D12 D13 D14 1 -0.05309 0.15630 0.11961 0.09911 -0.10336 D15 D16 1 0.13580 -0.06668 RFO step: Lambda0=1.885411027D-05 Lambda=-5.94986779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.05215773 RMS(Int)= 0.00135186 Iteration 2 RMS(Cart)= 0.00134671 RMS(Int)= 0.00027163 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00027163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 -0.01438 0.00000 -0.00878 -0.00893 2.61501 R2 2.02945 -0.00785 0.00000 -0.00959 -0.00961 2.01984 R3 2.02628 -0.00045 0.00000 -0.00042 -0.00042 2.02585 R4 4.09785 -0.00649 0.00000 -0.06660 -0.06700 4.03085 R5 3.66035 0.03471 0.00000 0.12935 0.12915 3.78950 R6 2.62394 -0.02188 0.00000 -0.00878 -0.00877 2.61518 R7 2.03251 0.00057 0.00000 0.00035 0.00035 2.03286 R8 4.62759 -0.00594 0.00000 0.01254 0.01299 4.64058 R9 4.23612 0.02197 0.00000 0.07469 0.07496 4.31108 R10 2.02948 -0.00990 0.00000 -0.01033 -0.01035 2.01913 R11 2.02628 -0.00014 0.00000 0.00006 0.00006 2.02634 R12 4.09899 -0.01660 0.00000 -0.06880 -0.06889 4.03010 R13 3.66047 0.02910 0.00000 0.11160 0.11129 3.77176 R14 3.80179 0.01492 0.00000 0.09198 0.09212 3.89391 R15 4.47220 0.01847 0.00000 0.05735 0.05750 4.52970 R16 3.84469 0.02415 0.00000 0.10849 0.10858 3.95327 R17 2.02628 0.00007 0.00000 0.00007 0.00007 2.02634 R18 2.62395 -0.01747 0.00000 -0.00884 -0.00907 2.61488 R19 2.02945 -0.01258 0.00000 -0.01157 -0.01149 2.01796 R20 2.62394 -0.01352 0.00000 -0.00666 -0.00676 2.61718 R21 2.03251 0.00042 0.00000 0.00003 0.00003 2.03254 R22 2.02948 -0.00912 0.00000 -0.01253 -0.01244 2.01704 R23 2.02628 -0.00018 0.00000 -0.00032 -0.00032 2.02596 A1 2.11403 -0.00625 0.00000 -0.00695 -0.00750 2.10654 A2 2.11915 0.00255 0.00000 0.00447 0.00404 2.12319 A3 2.05000 0.00370 0.00000 0.00248 0.00205 2.05205 A4 2.16940 -0.01183 0.00000 -0.01559 -0.01576 2.15365 A5 2.05691 0.00602 0.00000 0.00808 0.00793 2.06483 A6 2.05688 0.00581 0.00000 0.00751 0.00737 2.06424 A7 2.11399 0.00007 0.00000 0.00382 0.00327 2.11726 A8 2.11908 -0.00018 0.00000 0.00013 -0.00040 2.11867 A9 2.05012 0.00011 0.00000 -0.00395 -0.00449 2.04563 A10 2.11915 -0.00232 0.00000 0.00085 0.00054 2.11969 A11 2.05000 -0.00202 0.00000 -0.00349 -0.00380 2.04620 A12 2.11403 0.00434 0.00000 0.00265 0.00186 2.11589 A13 2.16940 -0.00531 0.00000 -0.01763 -0.01815 2.15125 A14 2.05691 0.00256 0.00000 0.00895 0.00901 2.06592 A15 2.05688 0.00275 0.00000 0.00869 0.00875 2.06563 A16 2.11399 -0.00629 0.00000 -0.00796 -0.00856 2.10543 A17 2.11908 0.00253 0.00000 0.00498 0.00468 2.12376 A18 2.05012 0.00377 0.00000 0.00298 0.00269 2.05281 D1 0.00000 0.00762 0.00000 0.05259 0.05227 0.05227 D2 3.14159 0.00176 0.00000 0.01920 0.01902 -3.12257 D3 -3.14154 -0.00325 0.00000 -0.00612 -0.00618 3.13546 D4 0.00005 -0.00911 0.00000 -0.03951 -0.03942 -0.03938 D5 0.00023 -0.01142 0.00000 -0.06550 -0.06533 -0.06510 D6 -3.14146 -0.00357 0.00000 -0.00257 -0.00250 3.13922 D7 -3.14136 -0.00556 0.00000 -0.03211 -0.03210 3.10972 D8 0.00014 0.00230 0.00000 0.03082 0.03073 0.03086 D9 -3.14154 0.00381 0.00000 0.00444 0.00443 -3.13711 D10 0.00001 0.00032 0.00000 -0.02614 -0.02611 -0.02610 D11 0.00004 0.01034 0.00000 0.06292 0.06276 0.06280 D12 3.14159 0.00686 0.00000 0.03235 0.03222 -3.10938 D13 0.00023 0.00205 0.00000 -0.04501 -0.04504 -0.04481 D14 -3.14146 0.00292 0.00000 0.00869 0.00871 -3.13275 D15 -3.14132 0.00554 0.00000 -0.01443 -0.01451 3.12736 D16 0.00018 0.00641 0.00000 0.03927 0.03924 0.03942 Item Value Threshold Converged? Maximum Force 0.034713 0.000450 NO RMS Force 0.010758 0.000300 NO Maximum Displacement 0.125478 0.001800 NO RMS Displacement 0.052753 0.001200 NO Predicted change in Energy=-1.951745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020824 -0.000817 -0.017292 2 6 0 0.015407 0.011175 1.366452 3 6 0 1.167820 0.015215 2.132666 4 1 0 0.940685 -0.055595 -0.558866 5 1 0 -0.889554 -0.009266 -0.583331 6 1 0 -0.933100 0.049172 1.872533 7 1 0 2.134425 -0.050250 1.682076 8 1 0 1.126138 0.026753 3.204085 9 1 0 0.682420 2.001185 -1.584840 10 6 0 0.632654 1.981326 -0.513885 11 6 0 1.776364 2.035255 0.263125 12 1 0 -0.338447 1.971353 -0.069826 13 6 0 1.756004 2.006932 1.647637 14 1 0 2.729910 2.073608 -0.233003 15 1 0 0.829794 1.981801 2.177527 16 1 0 2.657763 2.058224 2.225198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383806 0.000000 3 C 2.436837 1.383892 0.000000 4 H 1.068854 2.137158 2.702026 0.000000 5 H 1.072035 2.149657 3.407349 1.830989 0.000000 6 H 2.117524 1.075745 2.117236 3.071440 2.456945 7 H 2.712491 2.143276 1.068477 2.539068 3.778651 8 H 3.405840 2.147291 1.072291 3.768417 4.290551 9 H 2.627343 3.621487 4.242586 2.312935 2.741539 10 C 2.133033 2.792517 3.340093 2.060571 2.506870 11 C 2.702988 2.900896 2.818877 2.397015 3.464632 12 H 2.005316 2.455688 3.308517 2.446192 2.119023 13 C 3.132714 2.663041 2.132639 3.128485 4.005153 14 H 3.418906 3.765688 3.503354 2.800182 4.190658 15 H 3.066340 2.281323 1.995929 3.413375 3.813509 16 H 4.027637 3.451072 2.530292 3.894560 4.974516 6 7 8 9 10 6 H 0.000000 7 H 3.075040 0.000000 8 H 2.452344 1.827316 0.000000 9 H 4.286454 4.121825 5.198948 0.000000 10 C 3.446707 3.347366 4.229323 1.072295 0.000000 11 C 3.725039 2.547736 3.620237 2.147755 1.383736 12 H 2.796632 3.642957 4.079824 1.827108 1.067859 13 C 3.333869 2.091982 2.596222 3.406101 2.436134 14 H 4.685004 2.921113 4.309904 2.454572 2.117993 15 H 2.633604 2.465110 2.227970 3.765302 2.698622 16 H 4.129765 2.239314 2.725980 4.292042 3.407280 11 12 13 14 15 11 C 0.000000 12 H 2.141814 0.000000 13 C 1.384951 2.708813 0.000000 14 H 1.075576 3.074393 2.118902 0.000000 15 H 2.136302 2.532882 1.067370 3.070753 0.000000 16 H 2.151075 3.775176 1.072090 2.459308 1.830186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422189 1.483868 0.299384 2 6 0 1.305310 0.560466 -0.231979 3 6 0 1.488217 -0.707411 0.291651 4 1 0 -0.132124 1.261346 1.185764 5 1 0 0.306723 2.461149 -0.125879 6 1 0 1.856465 0.831381 -1.115190 7 1 0 0.987652 -1.017460 1.183249 8 1 0 2.180385 -1.398612 -0.147614 9 1 0 -2.199413 1.386036 0.155989 10 6 0 -1.482857 0.711569 -0.269990 11 6 0 -1.326487 -0.575479 0.213522 12 1 0 -0.931159 1.055650 -1.117080 13 6 0 -0.409957 -1.475310 -0.304517 14 1 0 -1.927373 -0.883386 1.050775 15 1 0 0.195877 -1.212523 -1.143080 16 1 0 -0.315526 -2.469804 0.084638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6928648 3.8471221 2.3722384 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 231.1861448218 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) = -231.551473202 A.U. after 13 cycles Convg = 0.1061D-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 0.013358288 0.003526816 0.002481718 2 6 -0.000583397 -0.039984567 -0.005642287 3 6 0.005350040 0.008321169 -0.019758271 4 1 -0.006252900 -0.034209449 0.000082637 5 1 0.000065420 -0.006239508 0.000455556 6 1 -0.000181899 0.002086909 0.000274109 7 1 -0.002314050 -0.031175828 0.003850012 8 1 -0.000008591 -0.000632095 -0.000013398 9 1 0.000048409 -0.000656184 -0.000123203 10 6 -0.003341662 -0.006352739 0.017907291 11 6 -0.002960549 0.030801896 0.004551022 12 1 0.001554360 0.037034955 -0.004731513 13 6 -0.010508775 -0.006172834 0.000023614 14 1 0.000226453 -0.002360656 -0.000285709 15 1 0.005774410 0.040849507 0.001167668 16 1 -0.000225558 0.005162608 -0.000239246 ------------------------------------------------------------------- Cartesian Forces: Max 0.040849507 RMS 0.013839412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029868291 RMS 0.008953314 Search for a saddle point. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.11919 0.00519 0.01395 0.01843 0.02240 Eigenvalues --- 0.02346 0.02419 0.02975 0.03054 0.03265 Eigenvalues --- 0.03885 0.04663 0.05351 0.06147 0.08869 Eigenvalues --- 0.11639 0.11982 0.12209 0.12361 0.12445 Eigenvalues --- 0.12865 0.13336 0.14780 0.16016 0.16426 Eigenvalues --- 0.20122 0.23017 0.23918 0.33805 0.39141 Eigenvalues --- 0.39290 0.40073 0.40167 0.40300 0.40354 Eigenvalues --- 0.40361 0.40448 0.40527 0.41535 0.48380 Eigenvalues --- 0.52277 0.583471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18408 -0.01018 -0.00223 -0.52836 0.12337 R6 R7 R8 R9 R10 1 -0.17056 0.00119 -0.12675 0.10660 0.00891 R11 R12 R13 R14 R15 1 0.00398 0.57678 -0.11381 0.10786 -0.12499 R16 R17 R18 R19 R20 1 -0.05993 -0.00316 0.16955 -0.01462 -0.17362 R21 R22 R23 A1 A2 1 -0.00061 0.01657 0.00223 0.03322 -0.03296 A3 A4 A5 A6 A7 1 -0.01093 0.05103 -0.04838 -0.00214 0.00855 A8 A9 A10 A11 A12 1 0.00063 -0.00029 -0.01618 -0.02012 0.02811 A13 A14 A15 A16 A17 1 -0.02632 -0.01104 0.03642 -0.03073 0.02763 A18 D1 D2 D3 D4 1 0.01202 0.11217 0.13040 -0.10918 -0.09095 D5 D6 D7 D8 D9 1 0.11932 -0.05331 0.10193 -0.07070 -0.01680 D10 D11 D12 D13 D14 1 -0.05291 0.15497 0.11886 0.09808 -0.10319 D15 D16 1 0.13497 -0.06630 RFO step: Lambda0=4.254269668D-06 Lambda=-5.25025200D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.04746662 RMS(Int)= 0.00125493 Iteration 2 RMS(Cart)= 0.00113928 RMS(Int)= 0.00031692 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00031692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61501 -0.00967 0.00000 -0.00563 -0.00576 2.60925 R2 2.01984 -0.00532 0.00000 -0.00657 -0.00660 2.01324 R3 2.02585 -0.00025 0.00000 -0.00014 -0.00014 2.02572 R4 4.03085 -0.00740 0.00000 -0.06578 -0.06615 3.96470 R5 3.78950 0.02987 0.00000 0.12071 0.12051 3.91000 R6 2.61518 -0.01450 0.00000 -0.00454 -0.00453 2.61065 R7 2.03286 0.00036 0.00000 0.00007 0.00007 2.03293 R8 4.64058 -0.00270 0.00000 0.02173 0.02212 4.66270 R9 4.31108 0.01889 0.00000 0.07500 0.07522 4.38630 R10 2.01913 -0.00659 0.00000 -0.00655 -0.00656 2.01257 R11 2.02634 -0.00002 0.00000 0.00014 0.00014 2.02648 R12 4.03010 -0.01421 0.00000 -0.06847 -0.06853 3.96157 R13 3.77176 0.02515 0.00000 0.10490 0.10466 3.87641 R14 3.89391 0.01525 0.00000 0.09165 0.09180 3.98572 R15 4.52970 0.01536 0.00000 0.05709 0.05724 4.58694 R16 3.95327 0.02204 0.00000 0.10380 0.10384 4.05712 R17 2.02634 0.00011 0.00000 0.00008 0.00008 2.02642 R18 2.61488 -0.01182 0.00000 -0.00553 -0.00573 2.60915 R19 2.01796 -0.00832 0.00000 -0.00742 -0.00736 2.01060 R20 2.61718 -0.00901 0.00000 -0.00358 -0.00366 2.61351 R21 2.03254 0.00025 0.00000 -0.00019 -0.00019 2.03235 R22 2.01704 -0.00588 0.00000 -0.00827 -0.00820 2.00884 R23 2.02596 -0.00007 0.00000 -0.00010 -0.00010 2.02585 A1 2.10654 -0.00455 0.00000 -0.00656 -0.00718 2.09936 A2 2.12319 0.00169 0.00000 0.00266 0.00214 2.12533 A3 2.05205 0.00234 0.00000 0.00083 0.00030 2.05236 A4 2.15365 -0.00872 0.00000 -0.01422 -0.01443 2.13922 A5 2.06483 0.00438 0.00000 0.00677 0.00659 2.07142 A6 2.06424 0.00418 0.00000 0.00645 0.00628 2.07052 A7 2.11726 -0.00003 0.00000 0.00041 -0.00027 2.11699 A8 2.11867 -0.00023 0.00000 -0.00021 -0.00089 2.11778 A9 2.04563 -0.00021 0.00000 -0.00386 -0.00455 2.04108 A10 2.11969 -0.00143 0.00000 0.00123 0.00078 2.12047 A11 2.04620 -0.00142 0.00000 -0.00289 -0.00335 2.04285 A12 2.11589 0.00247 0.00000 -0.00150 -0.00235 2.11354 A13 2.15125 -0.00485 0.00000 -0.01657 -0.01707 2.13419 A14 2.06592 0.00231 0.00000 0.00832 0.00831 2.07422 A15 2.06563 0.00243 0.00000 0.00736 0.00735 2.07298 A16 2.10543 -0.00476 0.00000 -0.00702 -0.00777 2.09766 A17 2.12376 0.00192 0.00000 0.00300 0.00250 2.12625 A18 2.05281 0.00265 0.00000 0.00115 0.00065 2.05346 D1 0.05227 0.00814 0.00000 0.05801 0.05766 0.10993 D2 -3.12257 0.00232 0.00000 0.02182 0.02161 -3.10096 D3 3.13546 -0.00253 0.00000 -0.00561 -0.00565 3.12981 D4 -0.03938 -0.00835 0.00000 -0.04180 -0.04170 -0.08107 D5 -0.06510 -0.01147 0.00000 -0.07191 -0.07176 -0.13686 D6 3.13922 -0.00237 0.00000 -0.00077 -0.00073 3.13849 D7 3.10972 -0.00566 0.00000 -0.03574 -0.03574 3.07399 D8 0.03086 0.00345 0.00000 0.03540 0.03529 0.06615 D9 -3.13711 0.00274 0.00000 0.00223 0.00224 -3.13487 D10 -0.02610 -0.00153 0.00000 -0.03235 -0.03231 -0.05841 D11 0.06280 0.01057 0.00000 0.06818 0.06802 0.13081 D12 -3.10938 0.00631 0.00000 0.03359 0.03347 -3.07591 D13 -0.04481 -0.00182 0.00000 -0.05681 -0.05680 -0.10161 D14 -3.13275 0.00237 0.00000 0.00799 0.00799 -3.12476 D15 3.12736 0.00244 0.00000 -0.02225 -0.02229 3.10507 D16 0.03942 0.00664 0.00000 0.04256 0.04251 0.08193 Item Value Threshold Converged? Maximum Force 0.029868 0.000450 NO RMS Force 0.008953 0.000300 NO Maximum Displacement 0.118262 0.001800 NO RMS Displacement 0.047853 0.001200 NO Predicted change in Energy=-1.713311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043047 0.000581 -0.033441 2 6 0 0.030064 0.020924 1.347104 3 6 0 1.187278 0.030292 2.101624 4 1 0 0.962325 -0.109495 -0.560509 5 1 0 -0.862882 -0.017231 -0.606224 6 1 0 -0.916150 0.095149 1.853541 7 1 0 2.142909 -0.101961 1.650501 8 1 0 1.154224 0.048960 3.173319 9 1 0 0.650770 1.976341 -1.553701 10 6 0 0.613438 1.969120 -0.482039 11 6 0 1.763499 2.021998 0.280130 12 1 0 -0.348117 2.032353 -0.030998 13 6 0 1.734686 2.005769 1.662747 14 1 0 2.716698 2.016432 -0.217892 15 1 0 0.805961 2.044382 2.178515 16 1 0 2.631357 2.062455 2.247579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380757 0.000000 3 C 2.422530 1.381497 0.000000 4 H 1.065359 2.127230 2.675275 0.000000 5 H 1.071963 2.148092 3.396742 1.828109 0.000000 6 H 2.118892 1.075782 2.119000 3.065646 2.462908 7 H 2.693622 2.138052 1.065004 2.506472 3.759624 8 H 3.394166 2.144663 1.072367 3.742112 4.284629 9 H 2.565959 3.552971 4.175685 2.331139 2.676413 10 C 2.098030 2.735243 3.280802 2.109152 2.478010 11 C 2.672902 2.854387 2.759848 2.427306 3.441214 12 H 2.069085 2.467394 3.303598 2.566156 2.190129 13 C 3.124016 2.635332 2.096372 3.164451 3.998515 14 H 3.353519 3.694492 3.415265 2.777549 4.135213 15 H 3.106753 2.321130 2.051310 3.487964 3.845785 16 H 4.019170 3.427161 2.497269 3.922805 4.967796 6 7 8 9 10 6 H 0.000000 7 H 3.072120 0.000000 8 H 2.455686 1.821880 0.000000 9 H 4.195643 4.100333 5.129618 0.000000 10 C 3.362490 3.343110 4.164265 1.072337 0.000000 11 C 3.656349 2.555987 3.554523 2.145503 1.380702 12 H 2.761686 3.686183 4.056910 1.821960 1.063966 13 C 3.273195 2.146933 2.539265 3.394301 2.420464 14 H 4.602146 2.882311 4.220495 2.460498 2.120310 15 H 2.621219 2.583219 2.256686 3.736061 2.668572 16 H 4.075582 2.297777 2.663283 4.287176 3.395810 11 12 13 14 15 11 C 0.000000 12 H 2.134439 0.000000 13 C 1.383013 2.684687 0.000000 14 H 1.075474 3.070550 2.121618 0.000000 15 H 2.126323 2.492787 1.063033 3.065039 0.000000 16 H 2.150738 3.751011 1.072036 2.467377 1.826792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377971 1.491388 0.297554 2 6 0 1.266453 0.584962 -0.246025 3 6 0 1.471677 -0.670195 0.293417 4 1 0 -0.108861 1.278792 1.221020 5 1 0 0.236507 2.466174 -0.125394 6 1 0 1.772117 0.842197 -1.160050 7 1 0 1.041499 -0.948098 1.227199 8 1 0 2.164882 -1.359915 -0.146724 9 1 0 -2.180052 1.350124 0.153645 10 6 0 -1.467227 0.672960 -0.274417 11 6 0 -1.286557 -0.598923 0.231558 12 1 0 -0.986065 0.980755 -1.172063 13 6 0 -0.366611 -1.482611 -0.302781 14 1 0 -1.837771 -0.892086 1.107266 15 1 0 0.166500 -1.229530 -1.186965 16 1 0 -0.242991 -2.473896 0.086235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6820371 3.9695399 2.4352258 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 232.5112238190 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) = -231.568299029 A.U. after 13 cycles Convg = 0.1358D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010936276 0.007021462 0.000689608 2 6 -0.002612344 -0.039975936 -0.003245042 3 6 0.005311381 0.011189206 -0.014679079 4 1 -0.004066705 -0.031484745 -0.001425340 5 1 -0.000018002 -0.005612822 0.000256982 6 1 0.000041363 0.001885321 0.000186396 7 1 -0.000437046 -0.028070420 0.002744076 8 1 -0.000011553 -0.001677205 0.000172669 9 1 -0.000042907 0.000714363 -0.000215923 10 6 -0.003397751 -0.009326381 0.012942375 11 6 -0.000345313 0.032019039 0.003218165 12 1 -0.000544427 0.033299973 -0.003727567 13 6 -0.007585702 -0.010075863 0.000497698 14 1 -0.000013943 -0.002123057 -0.000212102 15 1 0.002940039 0.037304934 0.002890805 16 1 -0.000153365 0.004912130 -0.000093718 ------------------------------------------------------------------- Cartesian Forces: Max 0.039975936 RMS 0.012925488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024483413 RMS 0.007402111 Search for a saddle point. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.11913 0.00935 0.01395 0.01842 0.02246 Eigenvalues --- 0.02346 0.02417 0.02897 0.03052 0.03259 Eigenvalues --- 0.04023 0.04670 0.05344 0.06146 0.09054 Eigenvalues --- 0.11590 0.11994 0.12248 0.12360 0.12440 Eigenvalues --- 0.12825 0.13546 0.14836 0.15997 0.16438 Eigenvalues --- 0.20106 0.23122 0.23922 0.33814 0.39140 Eigenvalues --- 0.39289 0.39988 0.40039 0.40272 0.40318 Eigenvalues --- 0.40348 0.40422 0.40466 0.41574 0.48380 Eigenvalues --- 0.52365 0.583721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18314 -0.01017 -0.00223 -0.53130 0.12505 R6 R7 R8 R9 R10 1 -0.17029 0.00119 -0.12559 0.10707 0.00904 R11 R12 R13 R14 R15 1 0.00397 0.57657 -0.11245 0.10916 -0.12312 R16 R17 R18 R19 R20 1 -0.05973 -0.00316 0.16882 -0.01462 -0.17330 R21 R22 R23 A1 A2 1 -0.00061 0.01636 0.00222 0.02858 -0.03641 A3 A4 A5 A6 A7 1 -0.01443 0.05053 -0.04788 -0.00157 0.01188 A8 A9 A10 A11 A12 1 0.00391 0.00295 -0.01888 -0.02290 0.02442 A13 A14 A15 A16 A17 1 -0.02701 -0.01126 0.03622 -0.02695 0.03110 A18 D1 D2 D3 D4 1 0.01547 0.11133 0.12970 -0.10938 -0.09102 D5 D6 D7 D8 D9 1 0.11720 -0.05328 0.10060 -0.06987 -0.01706 D10 D11 D12 D13 D14 1 -0.05284 0.15447 0.11870 0.09685 -0.10300 D15 D16 1 0.13430 -0.06555 RFO step: Lambda0=1.130805380D-07 Lambda=-4.34113088D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.03888668 RMS(Int)= 0.00110967 Iteration 2 RMS(Cart)= 0.00095246 RMS(Int)= 0.00039515 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00039515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60925 -0.00608 0.00000 -0.00261 -0.00275 2.60650 R2 2.01324 -0.00301 0.00000 -0.00267 -0.00272 2.01052 R3 2.02572 -0.00003 0.00000 0.00031 0.00031 2.02603 R4 3.96470 -0.00632 0.00000 -0.05300 -0.05339 3.91131 R5 3.91000 0.02448 0.00000 0.10939 0.10922 4.01923 R6 2.61065 -0.00911 0.00000 -0.00129 -0.00127 2.60938 R7 2.03293 0.00018 0.00000 -0.00029 -0.00029 2.03264 R8 4.66270 0.00010 0.00000 0.03626 0.03667 4.69936 R9 4.38630 0.01642 0.00000 0.08403 0.08424 4.47054 R10 2.01257 -0.00363 0.00000 -0.00185 -0.00187 2.01070 R11 2.02648 0.00014 0.00000 0.00039 0.00039 2.02686 R12 3.96157 -0.01055 0.00000 -0.05613 -0.05617 3.90540 R13 3.87641 0.02061 0.00000 0.09493 0.09465 3.97107 R14 3.98572 0.01428 0.00000 0.08905 0.08918 4.07489 R15 4.58694 0.01292 0.00000 0.06296 0.06313 4.65008 R16 4.05712 0.01886 0.00000 0.09546 0.09552 4.15263 R17 2.02642 0.00022 0.00000 0.00026 0.00026 2.02668 R18 2.60915 -0.00760 0.00000 -0.00263 -0.00283 2.60631 R19 2.01060 -0.00473 0.00000 -0.00244 -0.00240 2.00821 R20 2.61351 -0.00554 0.00000 -0.00092 -0.00100 2.61252 R21 2.03235 0.00010 0.00000 -0.00043 -0.00043 2.03192 R22 2.00884 -0.00285 0.00000 -0.00245 -0.00236 2.00648 R23 2.02585 0.00008 0.00000 0.00026 0.00026 2.02611 A1 2.09936 -0.00333 0.00000 -0.00621 -0.00696 2.09240 A2 2.12533 0.00094 0.00000 0.00013 -0.00050 2.12483 A3 2.05236 0.00133 0.00000 -0.00101 -0.00166 2.05070 A4 2.13922 -0.00659 0.00000 -0.01339 -0.01366 2.12555 A5 2.07142 0.00321 0.00000 0.00533 0.00511 2.07654 A6 2.07052 0.00304 0.00000 0.00567 0.00546 2.07598 A7 2.11699 -0.00035 0.00000 -0.00447 -0.00534 2.11165 A8 2.11778 -0.00038 0.00000 -0.00093 -0.00180 2.11598 A9 2.04108 -0.00038 0.00000 -0.00339 -0.00428 2.03680 A10 2.12047 -0.00084 0.00000 0.00108 0.00048 2.12096 A11 2.04285 -0.00087 0.00000 -0.00196 -0.00257 2.04029 A12 2.11354 0.00082 0.00000 -0.00659 -0.00757 2.10598 A13 2.13419 -0.00456 0.00000 -0.01504 -0.01560 2.11859 A14 2.07422 0.00208 0.00000 0.00712 0.00703 2.08125 A15 2.07298 0.00221 0.00000 0.00567 0.00560 2.07858 A16 2.09766 -0.00378 0.00000 -0.00691 -0.00789 2.08977 A17 2.12625 0.00132 0.00000 0.00026 -0.00047 2.12578 A18 2.05346 0.00178 0.00000 -0.00087 -0.00162 2.05184 D1 0.10993 0.00842 0.00000 0.06503 0.06466 0.17458 D2 -3.10096 0.00270 0.00000 0.02443 0.02421 -3.07674 D3 3.12981 -0.00204 0.00000 -0.00505 -0.00508 3.12473 D4 -0.08107 -0.00776 0.00000 -0.04566 -0.04552 -0.12660 D5 -0.13686 -0.01154 0.00000 -0.08049 -0.08029 -0.21715 D6 3.13849 -0.00142 0.00000 -0.00034 -0.00034 3.13815 D7 3.07399 -0.00583 0.00000 -0.03989 -0.03985 3.03414 D8 0.06615 0.00429 0.00000 0.04026 0.04010 0.10626 D9 -3.13487 0.00185 0.00000 0.00133 0.00136 -3.13351 D10 -0.05841 -0.00300 0.00000 -0.03930 -0.03923 -0.09764 D11 0.13081 0.01062 0.00000 0.07449 0.07425 0.20506 D12 -3.07591 0.00577 0.00000 0.03386 0.03365 -3.04226 D13 -0.10161 -0.00492 0.00000 -0.07057 -0.07054 -0.17215 D14 -3.12476 0.00189 0.00000 0.00572 0.00570 -3.11906 D15 3.10507 -0.00007 0.00000 -0.03002 -0.03006 3.07501 D16 0.08193 0.00674 0.00000 0.04627 0.04617 0.12810 Item Value Threshold Converged? Maximum Force 0.024483 0.000450 NO RMS Force 0.007402 0.000300 NO Maximum Displacement 0.108881 0.001800 NO RMS Displacement 0.039040 0.001200 NO Predicted change in Energy=-1.453703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063855 0.002325 -0.045924 2 6 0 0.039946 0.023636 1.333005 3 6 0 1.200876 0.043248 2.080356 4 1 0 0.982406 -0.159585 -0.557763 5 1 0 -0.837722 -0.028269 -0.625307 6 1 0 -0.904949 0.128048 1.836242 7 1 0 2.145033 -0.153816 1.631063 8 1 0 1.172003 0.062903 3.152358 9 1 0 0.620957 1.964480 -1.529698 10 6 0 0.596517 1.959577 -0.457515 11 6 0 1.753857 2.017705 0.290405 12 1 0 -0.352959 2.087408 0.002355 13 6 0 1.719604 2.001693 1.672374 14 1 0 2.704982 1.977655 -0.209511 15 1 0 0.790992 2.102000 2.177349 16 1 0 2.613710 2.067061 2.260467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379301 0.000000 3 C 2.411547 1.380824 0.000000 4 H 1.063922 2.120567 2.654910 0.000000 5 H 1.072129 2.146621 3.388452 1.826108 0.000000 6 H 2.120598 1.075628 2.121622 3.062042 2.467424 7 H 2.677306 2.133475 1.064017 2.478447 3.742164 8 H 3.385361 2.143161 1.072570 3.721619 4.279960 9 H 2.522300 3.507067 4.130367 2.363674 2.629964 10 C 2.069776 2.695107 3.237029 2.156341 2.456975 11 C 2.651600 2.828571 2.721800 2.460715 3.426488 12 H 2.126883 2.486797 3.303192 2.673183 2.259434 13 C 3.113121 2.617084 2.066648 3.191880 3.992492 14 H 3.302157 3.646911 3.353767 2.767010 4.092354 15 H 3.143295 2.365710 2.101397 3.554187 3.878870 16 H 4.010528 3.414679 2.474744 3.944810 4.962910 6 7 8 9 10 6 H 0.000000 7 H 3.069843 0.000000 8 H 2.459702 1.818816 0.000000 9 H 4.126793 4.098829 5.083433 0.000000 10 C 3.297002 3.350596 4.118220 1.072472 0.000000 11 C 3.609662 2.581838 3.514339 2.144544 1.379202 12 H 2.739877 3.730380 4.043098 1.819563 1.062698 13 C 3.228881 2.197479 2.499825 3.385509 2.408220 14 H 4.542879 2.871310 4.161545 2.467028 2.123077 15 H 2.624701 2.687110 2.292101 3.713491 2.645867 16 H 4.039888 2.355441 2.625002 4.283332 3.386451 11 12 13 14 15 11 C 0.000000 12 H 2.127558 0.000000 13 C 1.382486 2.663048 0.000000 14 H 1.075248 3.067235 2.124390 0.000000 15 H 2.120087 2.457526 1.061782 3.062011 0.000000 16 H 2.150099 3.728352 1.072172 2.473280 1.824947 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339764 1.494901 0.296570 2 6 0 1.238528 0.607872 -0.258293 3 6 0 1.461918 -0.639645 0.289863 4 1 0 -0.082952 1.293344 1.251879 5 1 0 0.177995 2.469143 -0.120736 6 1 0 1.702719 0.854883 -1.196637 7 1 0 1.100084 -0.884512 1.260042 8 1 0 2.160671 -1.323765 -0.150740 9 1 0 -2.171867 1.318637 0.146098 10 6 0 -1.456305 0.641228 -0.277321 11 6 0 -1.259454 -0.619555 0.246007 12 1 0 -1.036535 0.910078 -1.215852 13 6 0 -0.329569 -1.487065 -0.296216 14 1 0 -1.769117 -0.898227 1.150852 15 1 0 0.135142 -1.250149 -1.221038 16 1 0 -0.185429 -2.475849 0.092479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6780710 4.0518049 2.4804615 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 233.3743052657 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) = -231.582546296 A.U. after 12 cycles Convg = 0.9704D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008357822 0.008627037 -0.000236628 2 6 -0.003545308 -0.037977187 -0.001557409 3 6 0.004897223 0.012065675 -0.011124216 4 1 -0.002791322 -0.027732750 -0.002309696 5 1 -0.000036564 -0.004951573 0.000103274 6 1 0.000158935 0.001654009 0.000134325 7 1 0.000383333 -0.023932778 0.002289462 8 1 -0.000019537 -0.002104486 0.000298725 9 1 -0.000063408 0.001480340 -0.000293412 10 6 -0.003266563 -0.010399680 0.009336502 11 6 0.001384097 0.030606547 0.002356877 12 1 -0.001562974 0.028803718 -0.003414609 13 6 -0.005569881 -0.011587357 0.000953551 14 1 -0.000151365 -0.001865554 -0.000183687 15 1 0.001942596 0.032895913 0.003601033 16 1 -0.000117084 0.004418127 0.000045907 ------------------------------------------------------------------- Cartesian Forces: Max 0.037977187 RMS 0.011700740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019203980 RMS 0.006066891 Search for a saddle point. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.11902 0.01323 0.01429 0.01842 0.02270 Eigenvalues --- 0.02345 0.02415 0.02843 0.03050 0.03248 Eigenvalues --- 0.04197 0.04686 0.05332 0.06144 0.09238 Eigenvalues --- 0.11498 0.11977 0.12256 0.12358 0.12431 Eigenvalues --- 0.12762 0.13612 0.14879 0.15958 0.16436 Eigenvalues --- 0.20079 0.23171 0.23904 0.33792 0.39137 Eigenvalues --- 0.39286 0.39646 0.39893 0.40252 0.40287 Eigenvalues --- 0.40333 0.40404 0.40440 0.41588 0.48382 Eigenvalues --- 0.52451 0.583821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18289 -0.01008 -0.00222 -0.53110 0.12444 R6 R7 R8 R9 R10 1 -0.17017 0.00120 -0.12576 0.10646 0.00928 R11 R12 R13 R14 R15 1 0.00398 0.57782 -0.11285 0.10840 -0.12304 R16 R17 R18 R19 R20 1 -0.06109 -0.00314 0.16872 -0.01461 -0.17302 R21 R22 R23 A1 A2 1 -0.00061 0.01636 0.00222 0.02419 -0.04055 A3 A4 A5 A6 A7 1 -0.01862 0.05061 -0.04759 -0.00120 0.01557 A8 A9 A10 A11 A12 1 0.00766 0.00682 -0.02229 -0.02630 0.02117 A13 A14 A15 A16 A17 1 -0.02708 -0.01192 0.03565 -0.02245 0.03521 A18 D1 D2 D3 D4 1 0.01966 0.10993 0.12905 -0.10931 -0.09019 D5 D6 D7 D8 D9 1 0.11666 -0.05324 0.10037 -0.06953 -0.01711 D10 D11 D12 D13 D14 1 -0.05193 0.15309 0.11827 0.09684 -0.10292 D15 D16 1 0.13442 -0.06534 RFO step: Lambda0=6.163852925D-07 Lambda=-3.41621440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.03183687 RMS(Int)= 0.00097287 Iteration 2 RMS(Cart)= 0.00084115 RMS(Int)= 0.00043905 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00043905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60650 -0.00356 0.00000 0.00036 0.00024 2.60674 R2 2.01052 -0.00137 0.00000 0.00017 0.00012 2.01064 R3 2.02603 0.00012 0.00000 0.00070 0.00070 2.02673 R4 3.91131 -0.00483 0.00000 -0.04279 -0.04317 3.86814 R5 4.01923 0.01920 0.00000 0.09835 0.09820 4.11743 R6 2.60938 -0.00544 0.00000 0.00050 0.00052 2.60990 R7 2.03264 0.00008 0.00000 -0.00044 -0.00044 2.03221 R8 4.69936 0.00217 0.00000 0.05151 0.05189 4.75126 R9 4.47054 0.01451 0.00000 0.09690 0.09710 4.56764 R10 2.01070 -0.00171 0.00000 0.00129 0.00126 2.01196 R11 2.02686 0.00026 0.00000 0.00072 0.00072 2.02758 R12 3.90540 -0.00762 0.00000 -0.04252 -0.04256 3.86284 R13 3.97107 0.01620 0.00000 0.08648 0.08620 4.05727 R14 4.07489 0.01213 0.00000 0.08274 0.08286 4.15775 R15 4.65008 0.01128 0.00000 0.07292 0.07309 4.72317 R16 4.15263 0.01527 0.00000 0.08508 0.08515 4.23778 R17 2.02668 0.00030 0.00000 0.00056 0.00056 2.02724 R18 2.60631 -0.00448 0.00000 0.00036 0.00017 2.60649 R19 2.00821 -0.00245 0.00000 0.00079 0.00082 2.00903 R20 2.61252 -0.00298 0.00000 0.00063 0.00056 2.61308 R21 2.03192 0.00002 0.00000 -0.00049 -0.00049 2.03143 R22 2.00648 -0.00113 0.00000 0.00093 0.00102 2.00750 R23 2.02611 0.00020 0.00000 0.00064 0.00064 2.02675 A1 2.09240 -0.00260 0.00000 -0.00576 -0.00659 2.08581 A2 2.12483 0.00041 0.00000 -0.00299 -0.00373 2.12111 A3 2.05070 0.00063 0.00000 -0.00329 -0.00406 2.04665 A4 2.12555 -0.00484 0.00000 -0.01101 -0.01133 2.11423 A5 2.07654 0.00223 0.00000 0.00289 0.00262 2.07916 A6 2.07598 0.00211 0.00000 0.00402 0.00377 2.07975 A7 2.11165 -0.00059 0.00000 -0.00729 -0.00822 2.10343 A8 2.11598 -0.00060 0.00000 -0.00308 -0.00403 2.11195 A9 2.03680 -0.00057 0.00000 -0.00429 -0.00527 2.03153 A10 2.12096 -0.00065 0.00000 -0.00125 -0.00196 2.11899 A11 2.04029 -0.00065 0.00000 -0.00291 -0.00365 2.03664 A12 2.10598 -0.00010 0.00000 -0.00843 -0.00947 2.09651 A13 2.11859 -0.00384 0.00000 -0.01232 -0.01291 2.10568 A14 2.08125 0.00161 0.00000 0.00454 0.00439 2.08564 A15 2.07858 0.00178 0.00000 0.00374 0.00360 2.08218 A16 2.08977 -0.00316 0.00000 -0.00711 -0.00818 2.08159 A17 2.12578 0.00080 0.00000 -0.00269 -0.00353 2.12225 A18 2.05184 0.00108 0.00000 -0.00334 -0.00421 2.04763 D1 0.17458 0.00791 0.00000 0.07083 0.07043 0.24501 D2 -3.07674 0.00267 0.00000 0.02723 0.02700 -3.04974 D3 3.12473 -0.00169 0.00000 -0.00432 -0.00433 3.12040 D4 -0.12660 -0.00694 0.00000 -0.04792 -0.04775 -0.17435 D5 -0.21715 -0.01077 0.00000 -0.08414 -0.08390 -0.30105 D6 3.13815 -0.00084 0.00000 -0.00118 -0.00122 3.13692 D7 3.03414 -0.00553 0.00000 -0.04049 -0.04039 2.99375 D8 0.10626 0.00440 0.00000 0.04247 0.04228 0.14854 D9 -3.13351 0.00116 0.00000 0.00088 0.00093 -3.13258 D10 -0.09764 -0.00362 0.00000 -0.04358 -0.04347 -0.14111 D11 0.20506 0.00979 0.00000 0.07812 0.07783 0.28289 D12 -3.04226 0.00501 0.00000 0.03366 0.03343 -3.00883 D13 -0.17215 -0.00620 0.00000 -0.07789 -0.07781 -0.24996 D14 -3.11906 0.00150 0.00000 0.00266 0.00260 -3.11646 D15 3.07501 -0.00142 0.00000 -0.03354 -0.03355 3.04146 D16 0.12810 0.00628 0.00000 0.04700 0.04687 0.17496 Item Value Threshold Converged? Maximum Force 0.019204 0.000450 NO RMS Force 0.006067 0.000300 NO Maximum Displacement 0.101766 0.001800 NO RMS Displacement 0.031933 0.001200 NO Predicted change in Energy=-1.196029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081375 0.004017 -0.056486 2 6 0 0.046331 0.019179 1.322411 3 6 0 1.209644 0.054038 2.065999 4 1 0 0.997556 -0.205752 -0.555158 5 1 0 -0.817364 -0.042396 -0.639896 6 1 0 -0.898074 0.146986 1.820650 7 1 0 2.142891 -0.202092 1.622152 8 1 0 1.179857 0.070067 3.138417 9 1 0 0.596580 1.960729 -1.510961 10 6 0 0.582080 1.951690 -0.438327 11 6 0 1.747000 2.021188 0.296915 12 1 0 -0.355092 2.137022 0.028161 13 6 0 1.710660 1.997662 1.679019 14 1 0 2.694915 1.954189 -0.205644 15 1 0 0.785706 2.155852 2.176981 16 1 0 2.605042 2.073692 2.266024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379426 0.000000 3 C 2.404253 1.381099 0.000000 4 H 1.063985 2.116764 2.642525 0.000000 5 H 1.072499 2.144856 3.382296 1.824225 0.000000 6 H 2.122122 1.075397 2.123985 3.059788 2.469143 7 H 2.666487 2.129406 1.064685 2.460181 3.729005 8 H 3.379117 2.141343 1.072952 3.708343 4.275183 9 H 2.491917 3.478561 4.099507 2.401662 2.602018 10 C 2.046933 2.668675 3.204149 2.200188 2.444474 11 C 2.639730 2.819922 2.699647 2.499392 3.422273 12 H 2.178849 2.514256 3.307568 2.767402 2.325911 13 C 3.105023 2.609896 2.044124 3.217934 3.991254 14 H 3.264354 3.618593 3.313151 2.769212 4.063377 15 H 3.180386 2.417093 2.147013 3.617547 3.916239 16 H 4.005808 3.414445 2.462956 3.967234 4.963372 6 7 8 9 10 6 H 0.000000 7 H 3.067365 0.000000 8 H 2.461752 1.816746 0.000000 9 H 4.077167 4.109169 5.052873 0.000000 10 C 3.248199 3.364592 4.085455 1.072770 0.000000 11 C 3.582014 2.618388 3.493231 2.143720 1.379293 12 H 2.732781 3.775206 4.037581 1.818147 1.063133 13 C 3.201649 2.242537 2.475321 3.379129 2.399784 14 H 4.503490 2.880124 4.126507 2.471216 2.125611 15 H 2.645304 2.776632 2.330282 3.697940 2.631157 16 H 4.022733 2.409844 2.608972 4.279287 3.379464 11 12 13 14 15 11 C 0.000000 12 H 2.122366 0.000000 13 C 1.382782 2.648035 0.000000 14 H 1.074988 3.064415 2.126641 0.000000 15 H 2.115862 2.432941 1.062323 3.059845 0.000000 16 H 2.148577 3.711393 1.072508 2.476186 1.823366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342170 1.489829 0.295319 2 6 0 1.234751 0.601406 -0.267547 3 6 0 1.441994 -0.648085 0.283143 4 1 0 -0.026336 1.311137 1.277325 5 1 0 0.190453 2.468711 -0.115810 6 1 0 1.668798 0.830914 -1.224316 7 1 0 1.139231 -0.855407 1.282596 8 1 0 2.133643 -1.339091 -0.158848 9 1 0 -2.140245 1.339980 0.137790 10 6 0 -1.433476 0.648913 -0.279031 11 6 0 -1.257252 -0.609821 0.256675 12 1 0 -1.063551 0.871877 -1.250471 13 6 0 -0.334108 -1.484228 -0.286744 14 1 0 -1.739184 -0.862781 1.183687 15 1 0 0.073423 -1.279048 -1.246093 16 1 0 -0.200705 -2.474373 0.103246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6743812 4.0992271 2.5081291 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 233.8052684075 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) = -231.594306911 A.U. after 12 cycles Convg = 0.6490D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006080456 0.008787569 -0.000560413 2 6 -0.003571350 -0.033877930 -0.000565208 3 6 0.004236160 0.010944780 -0.008483325 4 1 -0.002115803 -0.023354452 -0.002723222 5 1 0.000008773 -0.004120243 -0.000051751 6 1 0.000179327 0.001388775 0.000133598 7 1 0.000615176 -0.019195794 0.002162243 8 1 0.000038496 -0.002015899 0.000343565 9 1 -0.000094538 0.001780177 -0.000325867 10 6 -0.002981525 -0.010019934 0.006635305 11 6 0.002198833 0.026924059 0.001911228 12 1 -0.001896371 0.023828669 -0.003382789 13 6 -0.004222884 -0.010927081 0.001100699 14 1 -0.000183384 -0.001572636 -0.000182663 15 1 0.001840722 0.027830593 0.003790248 16 1 -0.000132088 0.003599345 0.000198350 ------------------------------------------------------------------- Cartesian Forces: Max 0.033877930 RMS 0.010060363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014417511 RMS 0.004854005 Search for a saddle point. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.11883 0.01371 0.01658 0.01847 0.02327 Eigenvalues --- 0.02344 0.02413 0.02798 0.03043 0.03231 Eigenvalues --- 0.04332 0.04702 0.05315 0.06147 0.09327 Eigenvalues --- 0.11361 0.11936 0.12238 0.12355 0.12419 Eigenvalues --- 0.12687 0.13591 0.14846 0.15901 0.16396 Eigenvalues --- 0.20051 0.23169 0.23885 0.33771 0.39121 Eigenvalues --- 0.39244 0.39288 0.39692 0.40232 0.40259 Eigenvalues --- 0.40323 0.40393 0.40432 0.41563 0.48387 Eigenvalues --- 0.52551 0.583851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18318 -0.01000 -0.00219 -0.52919 0.12293 R6 R7 R8 R9 R10 1 -0.17016 0.00122 -0.12710 0.10537 0.00945 R11 R12 R13 R14 R15 1 0.00400 0.57916 -0.11345 0.10677 -0.12419 R16 R17 R18 R19 R20 1 -0.06268 -0.00309 0.16918 -0.01468 -0.17275 R21 R22 R23 A1 A2 1 -0.00060 0.01631 0.00224 0.02000 -0.04515 A3 A4 A5 A6 A7 1 -0.02343 0.05117 -0.04742 -0.00105 0.01963 A8 A9 A10 A11 A12 1 0.01163 0.01096 -0.02618 -0.03023 0.01848 A13 A14 A15 A16 A17 1 -0.02666 -0.01289 0.03481 -0.01756 0.03969 A18 D1 D2 D3 D4 1 0.02425 0.10835 0.12853 -0.10897 -0.08879 D5 D6 D7 D8 D9 1 0.11700 -0.05317 0.10081 -0.06937 -0.01696 D10 D11 D12 D13 D14 1 -0.05046 0.15148 0.11798 0.09769 -0.10278 D15 D16 1 0.13517 -0.06530 RFO step: Lambda0=2.509969022D-06 Lambda=-2.56342044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02709803 RMS(Int)= 0.00083102 Iteration 2 RMS(Cart)= 0.00070244 RMS(Int)= 0.00043211 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00043211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60674 -0.00184 0.00000 0.00293 0.00284 2.60957 R2 2.01064 -0.00038 0.00000 0.00197 0.00191 2.01255 R3 2.02673 0.00020 0.00000 0.00103 0.00103 2.02776 R4 3.86814 -0.00366 0.00000 -0.03645 -0.03675 3.83139 R5 4.11743 0.01442 0.00000 0.08803 0.08789 4.20532 R6 2.60990 -0.00295 0.00000 0.00164 0.00165 2.61155 R7 2.03221 0.00007 0.00000 -0.00035 -0.00035 2.03185 R8 4.75126 0.00351 0.00000 0.06697 0.06727 4.81853 R9 4.56764 0.01261 0.00000 0.10912 0.10929 4.67693 R10 2.01196 -0.00066 0.00000 0.00296 0.00293 2.01489 R11 2.02758 0.00031 0.00000 0.00107 0.00107 2.02865 R12 3.86284 -0.00555 0.00000 -0.03178 -0.03182 3.83101 R13 4.05727 0.01243 0.00000 0.08296 0.08272 4.13999 R14 4.15775 0.00967 0.00000 0.07580 0.07590 4.23365 R15 4.72317 0.00980 0.00000 0.08368 0.08381 4.80697 R16 4.23778 0.01184 0.00000 0.07527 0.07534 4.31312 R17 2.02724 0.00034 0.00000 0.00093 0.00093 2.02817 R18 2.60649 -0.00222 0.00000 0.00304 0.00289 2.60937 R19 2.00903 -0.00113 0.00000 0.00264 0.00266 2.01169 R20 2.61308 -0.00120 0.00000 0.00159 0.00154 2.61461 R21 2.03143 0.00002 0.00000 -0.00034 -0.00034 2.03109 R22 2.00750 -0.00032 0.00000 0.00248 0.00256 2.01006 R23 2.02675 0.00025 0.00000 0.00100 0.00100 2.02775 A1 2.08581 -0.00202 0.00000 -0.00503 -0.00589 2.07992 A2 2.12111 0.00007 0.00000 -0.00606 -0.00687 2.11424 A3 2.04665 0.00009 0.00000 -0.00637 -0.00723 2.03942 A4 2.11423 -0.00330 0.00000 -0.00779 -0.00811 2.10612 A5 2.07916 0.00140 0.00000 0.00018 -0.00011 2.07905 A6 2.07975 0.00129 0.00000 0.00166 0.00138 2.08113 A7 2.10343 -0.00060 0.00000 -0.00765 -0.00850 2.09493 A8 2.11195 -0.00074 0.00000 -0.00546 -0.00633 2.10562 A9 2.03153 -0.00079 0.00000 -0.00647 -0.00740 2.02413 A10 2.11899 -0.00064 0.00000 -0.00470 -0.00547 2.11353 A11 2.03664 -0.00063 0.00000 -0.00536 -0.00617 2.03047 A12 2.09651 -0.00048 0.00000 -0.00785 -0.00886 2.08765 A13 2.10568 -0.00276 0.00000 -0.00845 -0.00899 2.09669 A14 2.08564 0.00098 0.00000 0.00107 0.00087 2.08650 A15 2.08218 0.00122 0.00000 0.00141 0.00122 2.08340 A16 2.08159 -0.00248 0.00000 -0.00602 -0.00701 2.07458 A17 2.12225 0.00040 0.00000 -0.00533 -0.00613 2.11613 A18 2.04763 0.00039 0.00000 -0.00681 -0.00765 2.03998 D1 0.24501 0.00684 0.00000 0.07503 0.07464 0.31964 D2 -3.04974 0.00236 0.00000 0.03018 0.02995 -3.01979 D3 3.12040 -0.00132 0.00000 -0.00281 -0.00277 3.11763 D4 -0.17435 -0.00581 0.00000 -0.04766 -0.04746 -0.22181 D5 -0.30105 -0.00918 0.00000 -0.08242 -0.08217 -0.38322 D6 3.13692 -0.00058 0.00000 -0.00327 -0.00335 3.13357 D7 2.99375 -0.00470 0.00000 -0.03743 -0.03730 2.95645 D8 0.14854 0.00390 0.00000 0.04172 0.04152 0.19006 D9 -3.13258 0.00064 0.00000 0.00030 0.00038 -3.13221 D10 -0.14111 -0.00358 0.00000 -0.04555 -0.04540 -0.18651 D11 0.28289 0.00827 0.00000 0.07854 0.07825 0.36114 D12 -3.00883 0.00405 0.00000 0.03270 0.03247 -2.97636 D13 -0.24996 -0.00609 0.00000 -0.07997 -0.07986 -0.32982 D14 -3.11646 0.00104 0.00000 -0.00180 -0.00189 -3.11835 D15 3.04146 -0.00186 0.00000 -0.03419 -0.03414 3.00732 D16 0.17496 0.00526 0.00000 0.04398 0.04383 0.21879 Item Value Threshold Converged? Maximum Force 0.014418 0.000450 NO RMS Force 0.004854 0.000300 NO Maximum Displacement 0.097753 0.001800 NO RMS Displacement 0.027192 0.001200 NO Predicted change in Energy=-9.459266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095005 0.005927 -0.066468 2 6 0 0.051663 0.009425 1.313773 3 6 0 1.216475 0.062766 2.055538 4 1 0 1.005498 -0.249030 -0.556579 5 1 0 -0.803507 -0.057292 -0.649650 6 1 0 -0.892408 0.155254 1.807274 7 1 0 2.140397 -0.244389 1.620936 8 1 0 1.181940 0.072861 3.128453 9 1 0 0.580218 1.960915 -1.496620 10 6 0 0.569591 1.944476 -0.423536 11 6 0 1.740960 2.029443 0.302646 12 1 0 -0.357153 2.182101 0.043296 13 6 0 1.704988 1.995172 1.685348 14 1 0 2.685430 1.939803 -0.202483 15 1 0 0.787900 2.207581 2.180566 16 1 0 2.602110 2.081058 2.267760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380926 0.000000 3 C 2.400799 1.381973 0.000000 4 H 1.064993 2.115377 2.639107 0.000000 5 H 1.073043 2.142615 3.378281 1.821517 0.000000 6 H 2.123250 1.075211 2.125460 3.058316 2.467703 7 H 2.663384 2.126401 1.066234 2.455521 3.722517 8 H 3.375415 2.138834 1.073518 3.703269 4.270012 9 H 2.470374 3.462079 4.077453 2.438934 2.589442 10 C 2.027486 2.651587 3.178852 2.240353 2.437950 11 C 2.634394 2.820741 2.686175 2.543740 3.425733 12 H 2.225360 2.549855 3.319188 2.850801 2.386270 13 C 3.101290 2.610506 2.027284 3.248379 3.994668 14 H 3.235534 3.600294 3.283254 2.781824 4.044877 15 H 3.221265 2.474927 2.190786 3.684325 3.958832 16 H 4.005042 3.421481 2.457341 3.994417 4.968103 6 7 8 9 10 6 H 0.000000 7 H 3.064693 0.000000 8 H 2.460736 1.814358 0.000000 9 H 4.042865 4.125128 5.031711 0.000000 10 C 3.211739 3.382074 4.061347 1.073262 0.000000 11 C 3.565266 2.658524 3.482226 2.142283 1.380821 12 H 2.739749 3.822899 4.041768 1.816295 1.064543 13 C 3.185378 2.282403 2.459961 3.375085 2.395640 14 H 4.474893 2.897000 4.103789 2.471266 2.127361 15 H 2.678587 2.855624 2.368710 3.691297 2.626448 16 H 4.016519 2.457491 2.605864 4.274698 3.375332 11 12 13 14 15 11 C 0.000000 12 H 2.119586 0.000000 13 C 1.383595 2.642670 0.000000 14 H 1.074809 3.062095 2.127966 0.000000 15 H 2.113443 2.424814 1.063677 3.057981 0.000000 16 H 2.146140 3.703470 1.073037 2.475681 1.820706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384412 1.477131 0.292451 2 6 0 1.251729 0.563939 -0.273937 3 6 0 1.408357 -0.694295 0.275757 4 1 0 0.062091 1.332805 1.297185 5 1 0 0.273252 2.463464 -0.115241 6 1 0 1.665463 0.767999 -1.245154 7 1 0 1.156613 -0.865287 1.297638 8 1 0 2.077230 -1.406388 -0.169184 9 1 0 -2.080001 1.412080 0.133762 10 6 0 -1.396623 0.694761 -0.278960 11 6 0 -1.274863 -0.568852 0.264293 12 1 0 -1.072136 0.871655 -1.277293 13 6 0 -0.379436 -1.474206 -0.276889 14 1 0 -1.737970 -0.786308 1.209523 15 1 0 -0.020598 -1.313257 -1.265190 16 1 0 -0.285397 -2.467633 0.117657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6661911 4.1247271 2.5226116 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 233.9181289383 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) = -231.603645489 A.U. after 13 cycles Convg = 0.1530D-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 0.004217332 0.007962048 -0.000422484 2 6 -0.003052784 -0.028388729 -0.000027008 3 6 0.003182517 0.008515394 -0.006237724 4 1 -0.001688744 -0.018696824 -0.002783355 5 1 0.000070669 -0.003132950 -0.000200351 6 1 0.000143804 0.001077075 0.000163720 7 1 0.000638701 -0.014341003 0.001971197 8 1 0.000117613 -0.001645014 0.000317384 9 1 -0.000147913 0.001721559 -0.000312608 10 6 -0.002449072 -0.008739683 0.004542303 11 6 0.002370927 0.022033378 0.001680439 12 1 -0.001856608 0.018724895 -0.003250189 13 6 -0.003075427 -0.008856093 0.000747650 14 1 -0.000140189 -0.001226812 -0.000170866 15 1 0.001813800 0.022382745 0.003678895 16 1 -0.000144627 0.002610016 0.000302999 ------------------------------------------------------------------- Cartesian Forces: Max 0.028388729 RMS 0.008141389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010483081 RMS 0.003723603 Search for a saddle point. Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.11863 0.01368 0.01761 0.01863 0.02342 Eigenvalues --- 0.02392 0.02444 0.02745 0.03036 0.03207 Eigenvalues --- 0.04422 0.04725 0.05294 0.06136 0.09335 Eigenvalues --- 0.11185 0.11870 0.12216 0.12349 0.12403 Eigenvalues --- 0.12606 0.13560 0.14786 0.15829 0.16338 Eigenvalues --- 0.20016 0.23162 0.23855 0.33759 0.38812 Eigenvalues --- 0.39130 0.39278 0.39466 0.40189 0.40250 Eigenvalues --- 0.40317 0.40388 0.40429 0.41518 0.48386 Eigenvalues --- 0.52621 0.583861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18379 -0.01005 -0.00218 -0.52752 0.12266 R6 R7 R8 R9 R10 1 -0.17029 0.00122 -0.12862 0.10539 0.00949 R11 R12 R13 R14 R15 1 0.00399 0.57900 -0.11256 0.10662 -0.12541 R16 R17 R18 R19 R20 1 -0.06267 -0.00308 0.16987 -0.01480 -0.17270 R21 R22 R23 A1 A2 1 -0.00060 0.01616 0.00223 0.01585 -0.05013 A3 A4 A5 A6 A7 1 -0.02875 0.05179 -0.04728 -0.00093 0.02331 A8 A9 A10 A11 A12 1 0.01543 0.01506 -0.03022 -0.03451 0.01572 A13 A14 A15 A16 A17 1 -0.02644 -0.01373 0.03387 -0.01290 0.04397 A18 D1 D2 D3 D4 1 0.02881 0.10810 0.12859 -0.10833 -0.08784 D5 D6 D7 D8 D9 1 0.11608 -0.05296 0.10075 -0.06829 -0.01649 D10 D11 D12 D13 D14 1 -0.04950 0.15172 0.11872 0.09734 -0.10248 D15 D16 1 0.13560 -0.06422 RFO step: Lambda0=1.026494377D-06 Lambda=-1.80317483D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.02374555 RMS(Int)= 0.00068892 Iteration 2 RMS(Cart)= 0.00056728 RMS(Int)= 0.00038773 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00038773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60957 -0.00074 0.00000 0.00435 0.00428 2.61386 R2 2.01255 0.00021 0.00000 0.00337 0.00333 2.01587 R3 2.02776 0.00023 0.00000 0.00131 0.00131 2.02906 R4 3.83139 -0.00266 0.00000 -0.02788 -0.02809 3.80330 R5 4.20532 0.01021 0.00000 0.07773 0.07763 4.28295 R6 2.61155 -0.00143 0.00000 0.00271 0.00271 2.61426 R7 2.03185 0.00009 0.00000 -0.00015 -0.00015 2.03170 R8 4.81853 0.00409 0.00000 0.08312 0.08335 4.90188 R9 4.67693 0.01048 0.00000 0.11989 0.12004 4.79697 R10 2.01489 -0.00009 0.00000 0.00395 0.00391 2.01880 R11 2.02865 0.00030 0.00000 0.00129 0.00129 2.02994 R12 3.83101 -0.00364 0.00000 -0.02185 -0.02190 3.80911 R13 4.13999 0.00921 0.00000 0.08324 0.08304 4.22302 R14 4.23365 0.00727 0.00000 0.06883 0.06890 4.30255 R15 4.80697 0.00812 0.00000 0.09478 0.09487 4.90184 R16 4.31312 0.00864 0.00000 0.06569 0.06577 4.37889 R17 2.02817 0.00034 0.00000 0.00125 0.00125 2.02942 R18 2.60937 -0.00072 0.00000 0.00451 0.00440 2.61377 R19 2.01169 -0.00034 0.00000 0.00397 0.00398 2.01568 R20 2.61461 -0.00019 0.00000 0.00235 0.00231 2.61692 R21 2.03109 0.00006 0.00000 -0.00006 -0.00006 2.03104 R22 2.01006 0.00014 0.00000 0.00357 0.00363 2.01369 R23 2.02775 0.00025 0.00000 0.00128 0.00128 2.02902 A1 2.07992 -0.00148 0.00000 -0.00410 -0.00490 2.07502 A2 2.11424 -0.00010 0.00000 -0.00818 -0.00896 2.10528 A3 2.03942 -0.00033 0.00000 -0.00992 -0.01077 2.02865 A4 2.10612 -0.00212 0.00000 -0.00506 -0.00536 2.10076 A5 2.07905 0.00081 0.00000 -0.00189 -0.00219 2.07686 A6 2.08113 0.00067 0.00000 -0.00086 -0.00115 2.07998 A7 2.09493 -0.00049 0.00000 -0.00693 -0.00760 2.08733 A8 2.10562 -0.00072 0.00000 -0.00690 -0.00761 2.09801 A9 2.02413 -0.00091 0.00000 -0.00870 -0.00948 2.01465 A10 2.11353 -0.00059 0.00000 -0.00753 -0.00826 2.10527 A11 2.03047 -0.00065 0.00000 -0.00816 -0.00896 2.02151 A12 2.08765 -0.00060 0.00000 -0.00676 -0.00766 2.07999 A13 2.09669 -0.00178 0.00000 -0.00461 -0.00510 2.09159 A14 2.08650 0.00046 0.00000 -0.00212 -0.00235 2.08415 A15 2.08340 0.00072 0.00000 -0.00113 -0.00135 2.08205 A16 2.07458 -0.00174 0.00000 -0.00364 -0.00447 2.07011 A17 2.11613 0.00012 0.00000 -0.00737 -0.00804 2.10809 A18 2.03998 -0.00015 0.00000 -0.01062 -0.01135 2.02863 D1 0.31964 0.00558 0.00000 0.07804 0.07770 0.39735 D2 -3.01979 0.00196 0.00000 0.03273 0.03253 -2.98726 D3 3.11763 -0.00086 0.00000 0.00177 0.00185 3.11948 D4 -0.22181 -0.00448 0.00000 -0.04354 -0.04333 -0.26513 D5 -0.38322 -0.00720 0.00000 -0.07749 -0.07723 -0.46045 D6 3.13357 -0.00050 0.00000 -0.00618 -0.00627 3.12731 D7 2.95645 -0.00359 0.00000 -0.03200 -0.03186 2.92459 D8 0.19006 0.00311 0.00000 0.03930 0.03911 0.22916 D9 -3.13221 0.00033 0.00000 0.00111 0.00121 -3.13100 D10 -0.18651 -0.00313 0.00000 -0.04489 -0.04472 -0.23123 D11 0.36114 0.00652 0.00000 0.07670 0.07642 0.43755 D12 -2.97636 0.00306 0.00000 0.03070 0.03049 -2.94587 D13 -0.32982 -0.00527 0.00000 -0.07990 -0.07979 -0.40961 D14 -3.11835 0.00050 0.00000 -0.00758 -0.00768 -3.12603 D15 3.00732 -0.00179 0.00000 -0.03387 -0.03380 2.97352 D16 0.21879 0.00399 0.00000 0.03845 0.03830 0.25709 Item Value Threshold Converged? Maximum Force 0.010483 0.000450 NO RMS Force 0.003724 0.000300 NO Maximum Displacement 0.095071 0.001800 NO RMS Displacement 0.023826 0.001200 NO Predicted change in Energy=-7.070323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103586 0.007521 -0.075137 2 6 0 0.056489 -0.005318 1.307194 3 6 0 1.222854 0.069132 2.047378 4 1 0 1.004476 -0.289880 -0.562901 5 1 0 -0.797476 -0.070428 -0.653854 6 1 0 -0.886756 0.153705 1.798017 7 1 0 2.139682 -0.279088 1.623773 8 1 0 1.182482 0.072194 3.120813 9 1 0 0.574012 1.962881 -1.487235 10 6 0 0.560267 1.938187 -0.413682 11 6 0 1.735360 2.041413 0.308540 12 1 0 -0.359226 2.222898 0.045897 13 6 0 1.700113 1.995019 1.692128 14 1 0 2.677242 1.931993 -0.197458 15 1 0 0.794597 2.257891 2.188558 16 1 0 2.601408 2.087952 2.268227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383193 0.000000 3 C 2.400338 1.383409 0.000000 4 H 1.066754 2.115871 2.643886 0.000000 5 H 1.073734 2.139908 3.376072 1.817543 0.000000 6 H 2.123877 1.075131 2.125979 3.057362 2.463712 7 H 2.667232 2.124821 1.068303 2.463809 3.722637 8 H 3.373766 2.136137 1.074199 3.705744 4.264820 9 H 2.457388 3.456945 4.062114 2.472777 2.590338 10 C 2.012620 2.644318 3.160570 2.276811 2.436326 11 C 2.635642 2.829315 2.678827 2.593941 3.435307 12 H 2.266437 2.593961 3.338804 2.923076 2.437429 13 C 3.101979 2.617446 2.015693 3.284788 4.000957 14 H 3.215938 3.589637 3.259568 2.805070 4.036292 15 H 3.265880 2.538448 2.234726 3.755757 4.004382 16 H 4.007325 3.432488 2.454551 4.027352 4.974894 6 7 8 9 10 6 H 0.000000 7 H 3.062189 0.000000 8 H 2.457271 1.811287 0.000000 9 H 4.024903 4.141994 5.017872 0.000000 10 C 3.189023 3.400306 4.044965 1.073925 0.000000 11 C 3.557735 2.697785 3.477410 2.140024 1.383150 12 H 2.762204 3.872230 4.056785 1.813570 1.066649 13 C 3.177034 2.317208 2.450783 3.373053 2.395186 14 H 4.454920 2.914573 4.087063 2.467398 2.127997 15 H 2.721593 2.926516 2.407660 3.694204 2.632257 16 H 4.016179 2.496275 2.608359 4.269598 3.373621 11 12 13 14 15 11 C 0.000000 12 H 2.118775 0.000000 13 C 1.384815 2.646297 0.000000 14 H 1.074778 3.060063 2.128212 0.000000 15 H 2.113378 2.433830 1.065600 3.056735 0.000000 16 H 2.143030 3.704364 1.073712 2.471776 1.816533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475816 1.450711 0.286801 2 6 0 1.289395 0.484874 -0.277531 3 6 0 1.351199 -0.784246 0.269584 4 1 0 0.192954 1.352291 1.310650 5 1 0 0.440007 2.442840 -0.122225 6 1 0 1.692623 0.652243 -1.260029 7 1 0 1.140417 -0.922058 1.307780 8 1 0 1.973835 -1.536218 -0.178484 9 1 0 -1.975263 1.543392 0.137220 10 6 0 -1.337924 0.784230 -0.276042 11 6 0 -1.311048 -0.486662 0.269131 12 1 0 -1.056482 0.918499 -1.296093 13 6 0 -0.473752 -1.449617 -0.268796 14 1 0 -1.761169 -0.658504 1.229865 15 1 0 -0.157881 -1.343318 -1.280937 16 1 0 -0.451151 -2.444908 0.133376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6542571 4.1302144 2.5252405 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 233.7537988702 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) = -231.610647533 A.U. after 12 cycles Convg = 0.9458D-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 0.002863403 0.006198353 -0.000250011 2 6 -0.002153575 -0.021734584 0.000160354 3 6 0.002019882 0.005583769 -0.004248303 4 1 -0.001400310 -0.013973494 -0.002495003 5 1 0.000106596 -0.002052164 -0.000299390 6 1 0.000076207 0.000723712 0.000197719 7 1 0.000539034 -0.009732288 0.001606481 8 1 0.000155403 -0.001163273 0.000250509 9 1 -0.000209049 0.001313343 -0.000255627 10 6 -0.001972981 -0.006637188 0.002999321 11 6 0.002065579 0.016304666 0.001554793 12 1 -0.001529087 0.013728939 -0.002932998 13 6 -0.002011249 -0.006135097 0.000325493 14 1 -0.000056471 -0.000839975 -0.000139342 15 1 0.001613670 0.016770297 0.003213064 16 1 -0.000107050 0.001644984 0.000312941 ------------------------------------------------------------------- Cartesian Forces: Max 0.021734584 RMS 0.006046052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008199574 RMS 0.002682006 Search for a saddle point. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.11830 0.01367 0.01780 0.01873 0.02339 Eigenvalues --- 0.02393 0.02551 0.02696 0.03034 0.03178 Eigenvalues --- 0.04474 0.04734 0.05262 0.06097 0.09295 Eigenvalues --- 0.10987 0.11773 0.12193 0.12339 0.12386 Eigenvalues --- 0.12531 0.13520 0.14707 0.15742 0.16271 Eigenvalues --- 0.19973 0.23159 0.23811 0.33760 0.38428 Eigenvalues --- 0.39078 0.39250 0.39294 0.40141 0.40247 Eigenvalues --- 0.40313 0.40384 0.40428 0.41454 0.48381 Eigenvalues --- 0.52650 0.583821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18456 -0.01019 -0.00218 -0.52648 0.12385 R6 R7 R8 R9 R10 1 -0.17042 0.00118 -0.12849 0.10812 0.00957 R11 R12 R13 R14 R15 1 0.00397 0.57759 -0.10966 0.10845 -0.12490 R16 R17 R18 R19 R20 1 -0.06100 -0.00310 0.17057 -0.01474 -0.17282 R21 R22 R23 A1 A2 1 -0.00064 0.01597 0.00223 0.01176 -0.05549 A3 A4 A5 A6 A7 1 -0.03434 0.05235 -0.04729 -0.00081 0.02614 A8 A9 A10 A11 A12 1 0.01861 0.01873 -0.03442 -0.03897 0.01256 A13 A14 A15 A16 A17 1 -0.02665 -0.01445 0.03287 -0.00886 0.04755 A18 D1 D2 D3 D4 1 0.03292 0.10999 0.12953 -0.10760 -0.08806 D5 D6 D7 D8 D9 1 0.11289 -0.05272 0.09972 -0.06590 -0.01588 D10 D11 D12 D13 D14 1 -0.04983 0.15470 0.12075 0.09468 -0.10220 D15 D16 1 0.13514 -0.06174 RFO step: Lambda0=6.066987086D-07 Lambda=-1.13634582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.02285871 RMS(Int)= 0.00057833 Iteration 2 RMS(Cart)= 0.00049192 RMS(Int)= 0.00030744 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00030744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61386 -0.00003 0.00000 0.00466 0.00463 2.61848 R2 2.01587 0.00039 0.00000 0.00412 0.00410 2.01997 R3 2.02906 0.00022 0.00000 0.00152 0.00152 2.03058 R4 3.80330 -0.00204 0.00000 -0.01725 -0.01736 3.78594 R5 4.28295 0.00688 0.00000 0.07091 0.07085 4.35379 R6 2.61426 -0.00063 0.00000 0.00391 0.00390 2.61816 R7 2.03170 0.00013 0.00000 0.00014 0.00014 2.03184 R8 4.90188 0.00385 0.00000 0.09764 0.09777 4.99965 R9 4.79697 0.00820 0.00000 0.12957 0.12968 4.92665 R10 2.01880 0.00012 0.00000 0.00426 0.00421 2.02301 R11 2.02994 0.00024 0.00000 0.00138 0.00138 2.03132 R12 3.80911 -0.00211 0.00000 -0.01540 -0.01545 3.79366 R13 4.22302 0.00652 0.00000 0.08634 0.08618 4.30920 R14 4.30255 0.00519 0.00000 0.06442 0.06446 4.36701 R15 4.90184 0.00624 0.00000 0.10460 0.10463 5.00647 R16 4.37889 0.00582 0.00000 0.05543 0.05552 4.43441 R17 2.02942 0.00028 0.00000 0.00151 0.00151 2.03093 R18 2.61377 0.00021 0.00000 0.00488 0.00482 2.61859 R19 2.01568 -0.00005 0.00000 0.00446 0.00447 2.02014 R20 2.61692 0.00022 0.00000 0.00323 0.00319 2.62011 R21 2.03104 0.00010 0.00000 0.00029 0.00029 2.03133 R22 2.01369 0.00033 0.00000 0.00420 0.00425 2.01794 R23 2.02902 0.00022 0.00000 0.00146 0.00146 2.03049 A1 2.07502 -0.00095 0.00000 -0.00235 -0.00298 2.07204 A2 2.10528 -0.00012 0.00000 -0.00895 -0.00957 2.09570 A3 2.02865 -0.00057 0.00000 -0.01318 -0.01388 2.01477 A4 2.10076 -0.00116 0.00000 -0.00233 -0.00259 2.09817 A5 2.07686 0.00041 0.00000 -0.00334 -0.00363 2.07324 A6 2.07998 0.00018 0.00000 -0.00361 -0.00390 2.07608 A7 2.08733 -0.00031 0.00000 -0.00543 -0.00592 2.08141 A8 2.09801 -0.00058 0.00000 -0.00767 -0.00819 2.08982 A9 2.01465 -0.00085 0.00000 -0.01023 -0.01082 2.00383 A10 2.10527 -0.00047 0.00000 -0.00927 -0.00986 2.09541 A11 2.02151 -0.00069 0.00000 -0.01107 -0.01173 2.00978 A12 2.07999 -0.00045 0.00000 -0.00410 -0.00478 2.07520 A13 2.09159 -0.00092 0.00000 -0.00072 -0.00111 2.09048 A14 2.08415 0.00008 0.00000 -0.00476 -0.00499 2.07916 A15 2.08205 0.00028 0.00000 -0.00381 -0.00403 2.07802 A16 2.07011 -0.00109 0.00000 -0.00094 -0.00159 2.06852 A17 2.10809 -0.00001 0.00000 -0.00899 -0.00951 2.09857 A18 2.02863 -0.00039 0.00000 -0.01349 -0.01408 2.01454 D1 0.39735 0.00417 0.00000 0.07873 0.07850 0.47584 D2 -2.98726 0.00150 0.00000 0.03492 0.03478 -2.95248 D3 3.11948 -0.00036 0.00000 0.00986 0.00995 3.12943 D4 -0.26513 -0.00303 0.00000 -0.03395 -0.03377 -0.29890 D5 -0.46045 -0.00505 0.00000 -0.06953 -0.06929 -0.52974 D6 3.12731 -0.00045 0.00000 -0.00783 -0.00790 3.11940 D7 2.92459 -0.00241 0.00000 -0.02568 -0.02554 2.89905 D8 0.22916 0.00220 0.00000 0.03602 0.03585 0.26501 D9 -3.13100 0.00025 0.00000 0.00435 0.00445 -3.12655 D10 -0.23123 -0.00232 0.00000 -0.03962 -0.03946 -0.27069 D11 0.43755 0.00468 0.00000 0.07185 0.07162 0.50917 D12 -2.94587 0.00211 0.00000 0.02787 0.02771 -2.91816 D13 -0.40961 -0.00395 0.00000 -0.07755 -0.07744 -0.48705 D14 -3.12603 0.00008 0.00000 -0.01245 -0.01255 -3.13858 D15 2.97352 -0.00136 0.00000 -0.03350 -0.03343 2.94009 D16 0.25709 0.00267 0.00000 0.03160 0.03147 0.28856 Item Value Threshold Converged? Maximum Force 0.008200 0.000450 NO RMS Force 0.002682 0.000300 NO Maximum Displacement 0.094971 0.001800 NO RMS Displacement 0.022943 0.001200 NO Predicted change in Energy=-4.838451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107108 0.007742 -0.082706 2 6 0 0.061888 -0.023663 1.301842 3 6 0 1.230261 0.073904 2.040027 4 1 0 0.993881 -0.329094 -0.575422 5 1 0 -0.799304 -0.079358 -0.653195 6 1 0 -0.879676 0.144255 1.793089 7 1 0 2.142765 -0.304762 1.627739 8 1 0 1.184402 0.069318 3.113967 9 1 0 0.577815 1.963427 -1.482033 10 6 0 0.554068 1.933401 -0.407992 11 6 0 1.729389 2.054896 0.315902 12 1 0 -0.362017 2.260303 0.035532 13 6 0 1.694173 1.997394 1.700763 14 1 0 2.670047 1.926639 -0.188272 15 1 0 0.803637 2.308147 2.201444 16 1 0 2.600670 2.093520 2.269572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385642 0.000000 3 C 2.402466 1.385471 0.000000 4 H 1.068922 2.118022 2.656850 0.000000 5 H 1.074536 2.137036 3.375806 1.812161 0.000000 6 H 2.123908 1.075204 2.125503 3.056815 2.457798 7 H 2.677159 2.124917 1.070529 2.484843 3.729509 8 H 3.373881 2.133654 1.074929 3.715726 4.260130 9 H 2.450385 3.458998 4.049801 2.500141 2.599307 10 C 2.003434 2.644971 3.147660 2.310920 2.437815 11 C 2.642258 2.841310 2.673213 2.649309 3.447968 12 H 2.303928 2.645701 3.366554 2.986084 2.477817 13 C 3.107773 2.628338 2.007518 3.329260 4.008921 14 H 3.203430 3.581425 3.235881 2.836855 4.034423 15 H 3.315774 2.607070 2.280330 3.834347 4.051983 16 H 4.012672 3.444471 2.451440 4.067532 4.982348 6 7 8 9 10 6 H 0.000000 7 H 3.060083 0.000000 8 H 2.451683 1.807559 0.000000 9 H 4.019962 4.155049 5.007875 0.000000 10 C 3.178274 3.417240 4.034393 1.074722 0.000000 11 C 3.555258 2.731260 3.474004 2.137068 1.385700 12 H 2.799042 3.922831 4.082718 1.809536 1.069014 13 C 3.172908 2.346591 2.444277 3.373069 2.398079 14 H 4.438831 2.924905 4.069591 2.460204 2.127367 15 H 2.771773 2.991603 2.447455 3.706458 2.647995 16 H 4.017397 2.524556 2.610788 4.264201 3.373955 11 12 13 14 15 11 C 0.000000 12 H 2.120089 0.000000 13 C 1.386501 2.658953 0.000000 14 H 1.074932 3.058567 2.127390 0.000000 15 H 2.115756 2.460125 1.067850 3.056105 0.000000 16 H 2.139497 3.714332 1.074487 2.464480 1.811087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609037 1.404252 0.278062 2 6 0 1.336424 0.364709 -0.278950 3 6 0 1.263740 -0.907252 0.265442 4 1 0 0.363952 1.360398 1.317583 5 1 0 0.675765 2.392245 -0.139122 6 1 0 1.734698 0.484497 -1.270460 7 1 0 1.084614 -1.017644 1.315090 8 1 0 1.815233 -1.712410 -0.185165 9 1 0 -1.817822 1.717930 0.150219 10 6 0 -1.252464 0.906427 -0.270328 11 6 0 -1.353801 -0.364578 0.272297 12 1 0 -1.014723 1.007889 -1.307620 13 6 0 -0.608174 -1.403471 -0.263547 14 1 0 -1.790389 -0.483950 1.247294 15 1 0 -0.336813 -1.356957 -1.295294 16 1 0 -0.683085 -2.392517 0.149609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6371603 4.1229391 2.5192939 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 233.3891916921 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) = -231.615457907 A.U. after 14 cycles Convg = 0.2768D-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 0.001774840 0.003750651 0.000023772 2 6 -0.001259203 -0.014652847 0.000057888 3 6 0.000928561 0.002966971 -0.002387976 4 1 -0.001023173 -0.009317015 -0.001906128 5 1 0.000084120 -0.001033387 -0.000261903 6 1 0.000001473 0.000356040 0.000184269 7 1 0.000378223 -0.005665384 0.001046878 8 1 0.000115957 -0.000745801 0.000165469 9 1 -0.000201059 0.000733290 -0.000156699 10 6 -0.001266195 -0.003950828 0.001720159 11 6 0.001374364 0.010566044 0.001214934 12 1 -0.001070329 0.008994200 -0.002224115 13 6 -0.000919726 -0.003607101 -0.000049181 14 1 0.000014227 -0.000442388 -0.000101823 15 1 0.001092858 0.011189505 0.002456713 16 1 -0.000024939 0.000858050 0.000217743 ------------------------------------------------------------------- Cartesian Forces: Max 0.014652847 RMS 0.003941386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005727817 RMS 0.001719658 Search for a saddle point. Step number 8 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.11791 0.01366 0.01752 0.01857 0.02337 Eigenvalues --- 0.02387 0.02614 0.02688 0.03042 0.03147 Eigenvalues --- 0.04498 0.04737 0.05225 0.06048 0.09244 Eigenvalues --- 0.10787 0.11647 0.12157 0.12326 0.12367 Eigenvalues --- 0.12467 0.13482 0.14626 0.15649 0.16203 Eigenvalues --- 0.19917 0.23143 0.23748 0.33760 0.38081 Eigenvalues --- 0.38911 0.39185 0.39278 0.40095 0.40245 Eigenvalues --- 0.40310 0.40382 0.40427 0.41386 0.48371 Eigenvalues --- 0.52635 0.583711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18553 -0.01031 -0.00214 -0.52538 0.12495 R6 R7 R8 R9 R10 1 -0.17048 0.00115 -0.12688 0.11262 0.00972 R11 R12 R13 R14 R15 1 0.00399 0.57593 -0.10532 0.11100 -0.12302 R16 R17 R18 R19 R20 1 -0.05909 -0.00306 0.17145 -0.01449 -0.17294 R21 R22 R23 A1 A2 1 -0.00067 0.01572 0.00225 0.00831 -0.06047 A3 A4 A5 A6 A7 1 -0.03988 0.05307 -0.04744 -0.00090 0.02857 A8 A9 A10 A11 A12 1 0.02113 0.02169 -0.03850 -0.04342 0.00969 A13 A14 A15 A16 A17 1 -0.02683 -0.01524 0.03174 -0.00513 0.05055 A18 D1 D2 D3 D4 1 0.03632 0.11248 0.13065 -0.10654 -0.08837 D5 D6 D7 D8 D9 1 0.10919 -0.05269 0.09855 -0.06334 -0.01515 D10 D11 D12 D13 D14 1 -0.05050 0.15865 0.12330 0.09167 -0.10217 D15 D16 1 0.13467 -0.05917 RFO step: Lambda0=4.200818365D-06 Lambda=-5.84653554D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.02334627 RMS(Int)= 0.00047905 Iteration 2 RMS(Cart)= 0.00046353 RMS(Int)= 0.00021462 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00021462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61848 0.00019 0.00000 0.00389 0.00388 2.62237 R2 2.01997 0.00040 0.00000 0.00475 0.00477 2.02474 R3 2.03058 0.00015 0.00000 0.00154 0.00154 2.03212 R4 3.78594 -0.00117 0.00000 0.00083 0.00080 3.78674 R5 4.35379 0.00419 0.00000 0.06922 0.06921 4.42301 R6 2.61816 -0.00023 0.00000 0.00485 0.00483 2.62299 R7 2.03184 0.00014 0.00000 0.00041 0.00041 2.03226 R8 4.99965 0.00299 0.00000 0.11004 0.11011 5.10976 R9 4.92665 0.00573 0.00000 0.13981 0.13989 5.06653 R10 2.02301 0.00020 0.00000 0.00450 0.00444 2.02744 R11 2.03132 0.00016 0.00000 0.00129 0.00129 2.03261 R12 3.79366 -0.00063 0.00000 -0.00481 -0.00486 3.78880 R13 4.30920 0.00403 0.00000 0.08738 0.08724 4.39644 R14 4.36701 0.00342 0.00000 0.06497 0.06495 4.43196 R15 5.00647 0.00412 0.00000 0.11173 0.11173 5.11820 R16 4.43441 0.00331 0.00000 0.04151 0.04163 4.47604 R17 2.03093 0.00017 0.00000 0.00148 0.00148 2.03241 R18 2.61859 0.00046 0.00000 0.00403 0.00401 2.62260 R19 2.02014 0.00006 0.00000 0.00486 0.00484 2.02499 R20 2.62011 0.00029 0.00000 0.00381 0.00378 2.62389 R21 2.03133 0.00011 0.00000 0.00063 0.00063 2.03195 R22 2.01794 0.00053 0.00000 0.00549 0.00554 2.02348 R23 2.03049 0.00017 0.00000 0.00153 0.00153 2.03202 A1 2.07204 -0.00047 0.00000 0.00006 -0.00035 2.07168 A2 2.09570 -0.00011 0.00000 -0.00866 -0.00907 2.08664 A3 2.01477 -0.00056 0.00000 -0.01468 -0.01514 1.99962 A4 2.09817 -0.00051 0.00000 0.00021 0.00001 2.09818 A5 2.07324 0.00016 0.00000 -0.00425 -0.00448 2.06876 A6 2.07608 -0.00009 0.00000 -0.00585 -0.00609 2.06999 A7 2.08141 -0.00022 0.00000 -0.00498 -0.00528 2.07613 A8 2.08982 -0.00040 0.00000 -0.00744 -0.00780 2.08203 A9 2.00383 -0.00059 0.00000 -0.00965 -0.01006 1.99377 A10 2.09541 -0.00025 0.00000 -0.00903 -0.00940 2.08601 A11 2.00978 -0.00055 0.00000 -0.01208 -0.01251 1.99727 A12 2.07520 -0.00033 0.00000 -0.00174 -0.00215 2.07306 A13 2.09048 -0.00040 0.00000 0.00283 0.00254 2.09302 A14 2.07916 -0.00007 0.00000 -0.00654 -0.00675 2.07241 A15 2.07802 0.00004 0.00000 -0.00624 -0.00643 2.07159 A16 2.06852 -0.00064 0.00000 0.00125 0.00076 2.06928 A17 2.09857 -0.00007 0.00000 -0.01036 -0.01076 2.08782 A18 2.01454 -0.00033 0.00000 -0.01455 -0.01500 1.99954 D1 0.47584 0.00280 0.00000 0.07701 0.07690 0.55274 D2 -2.95248 0.00106 0.00000 0.03727 0.03721 -2.91527 D3 3.12943 0.00006 0.00000 0.02033 0.02040 -3.13336 D4 -0.29890 -0.00167 0.00000 -0.01941 -0.01928 -0.31818 D5 -0.52974 -0.00309 0.00000 -0.05858 -0.05836 -0.58810 D6 3.11940 -0.00030 0.00000 -0.00770 -0.00775 3.11165 D7 2.89905 -0.00140 0.00000 -0.01904 -0.01891 2.88015 D8 0.26501 0.00139 0.00000 0.03183 0.03170 0.29671 D9 -3.12655 0.00030 0.00000 0.00989 0.00996 -3.11659 D10 -0.27069 -0.00140 0.00000 -0.03020 -0.03008 -0.30077 D11 0.50917 0.00298 0.00000 0.06442 0.06426 0.57343 D12 -2.91816 0.00128 0.00000 0.02434 0.02422 -2.89394 D13 -0.48705 -0.00262 0.00000 -0.07378 -0.07371 -0.56076 D14 -3.13858 -0.00017 0.00000 -0.01654 -0.01662 3.12798 D15 2.94009 -0.00090 0.00000 -0.03368 -0.03363 2.90646 D16 0.28856 0.00155 0.00000 0.02357 0.02345 0.31202 Item Value Threshold Converged? Maximum Force 0.005728 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.093852 0.001800 NO RMS Displacement 0.023454 0.001200 NO Predicted change in Energy=-2.795750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106549 0.004643 -0.088232 2 6 0 0.066631 -0.046353 1.297952 3 6 0 1.236040 0.076787 2.035476 4 1 0 0.976353 -0.366489 -0.591912 5 1 0 -0.806804 -0.084277 -0.648819 6 1 0 -0.873584 0.124152 1.791368 7 1 0 2.148045 -0.319998 1.633141 8 1 0 1.184582 0.062996 3.109766 9 1 0 0.588824 1.963162 -1.480671 10 6 0 0.551270 1.932472 -0.406257 11 6 0 1.723823 2.070620 0.323181 12 1 0 -0.364569 2.294931 0.015806 13 6 0 1.689129 2.002482 1.709579 14 1 0 2.664308 1.925563 -0.177455 15 1 0 0.816254 2.357811 2.217911 16 1 0 2.602255 2.097568 2.269420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387696 0.000000 3 C 2.406469 1.388028 0.000000 4 H 1.071444 2.121713 2.677144 0.000000 5 H 1.075350 2.134068 3.377069 1.806248 0.000000 6 H 2.123168 1.075423 2.124228 3.056635 2.449983 7 H 2.690023 2.125916 1.072878 2.515131 3.740861 8 H 3.375315 2.131770 1.075610 3.732323 4.256086 9 H 2.450973 3.468657 4.042349 2.523360 2.613764 10 C 2.003856 2.656116 3.142377 2.345290 2.443456 11 C 2.655766 2.859727 2.673061 2.708433 3.463010 12 H 2.340554 2.703968 3.400173 3.041472 2.509567 13 C 3.118981 2.645688 2.004944 3.378895 4.018244 14 H 3.200004 3.579554 3.217916 2.876538 4.038596 15 H 3.370367 2.681094 2.326494 3.916956 4.100762 16 H 4.020871 3.459702 2.450475 4.111247 4.989815 6 7 8 9 10 6 H 0.000000 7 H 3.058194 0.000000 8 H 2.444987 1.804264 0.000000 9 H 4.028254 4.164110 5.003765 0.000000 10 C 3.182732 3.432558 4.032176 1.075508 0.000000 11 C 3.562419 2.758807 3.476549 2.133928 1.387820 12 H 2.850262 3.970750 4.117522 1.805124 1.071577 13 C 3.178414 2.368620 2.444729 3.374894 2.403411 14 H 4.431481 2.930414 4.057655 2.451003 2.125400 15 H 2.833147 3.047341 2.489427 3.726523 2.671589 16 H 4.025464 2.540823 2.618293 4.258539 3.375358 11 12 13 14 15 11 C 0.000000 12 H 2.122776 0.000000 13 C 1.388504 2.678072 0.000000 14 H 1.075263 3.057430 2.125508 0.000000 15 H 2.120415 2.499512 1.070781 3.056128 0.000000 16 H 2.135466 3.730922 1.075297 2.453698 1.805597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775153 1.328110 0.268212 2 6 0 1.382418 0.206137 -0.277781 3 6 0 1.142544 -1.050140 0.261525 4 1 0 0.568896 1.341228 1.319534 5 1 0 0.962522 2.295326 -0.162791 6 1 0 1.779272 0.271001 -1.275195 7 1 0 0.982594 -1.139646 1.318630 8 1 0 1.599040 -1.912803 -0.190539 9 1 0 -1.602186 1.916089 0.169193 10 6 0 -1.136516 1.048589 -0.263601 11 6 0 -1.393379 -0.205035 0.273515 12 1 0 -0.938447 1.129209 -1.313623 13 6 0 -0.773520 -1.327249 -0.259733 14 1 0 -1.814614 -0.268090 1.260822 15 1 0 -0.550990 -1.340082 -1.307057 16 1 0 -0.966289 -2.294705 0.168207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182129 4.0938233 2.5023051 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 232.7676697063 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) = -231.618253300 A.U. after 14 cycles Convg = 0.3768D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000937031 0.000959220 0.000061065 2 6 -0.000419494 -0.007067135 -0.000298901 3 6 0.000612360 0.000882572 -0.001260262 4 1 -0.000593723 -0.004794414 -0.001020649 5 1 0.000023876 -0.000256211 -0.000095065 6 1 -0.000069934 0.000059541 0.000109640 7 1 0.000022247 -0.002418985 0.000611928 8 1 0.000092695 -0.000264351 0.000053862 9 1 -0.000118354 0.000112910 -0.000031602 10 6 -0.000663124 -0.001032267 0.000859485 11 6 0.000381420 0.004604625 0.000704342 12 1 -0.000489400 0.004593979 -0.001282068 13 6 -0.000449084 -0.001387633 0.000232832 14 1 0.000046353 -0.000104613 -0.000083573 15 1 0.000660776 0.005878294 0.001332221 16 1 0.000026356 0.000234469 0.000106744 ------------------------------------------------------------------- Cartesian Forces: Max 0.007067135 RMS 0.001891186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003236768 RMS 0.000884297 Search for a saddle point. Step number 9 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.11764 0.01372 0.01707 0.01837 0.02334 Eigenvalues --- 0.02378 0.02589 0.02746 0.03056 0.03119 Eigenvalues --- 0.04494 0.04707 0.05188 0.06002 0.09178 Eigenvalues --- 0.10602 0.11508 0.12120 0.12308 0.12347 Eigenvalues --- 0.12418 0.13440 0.14548 0.15557 0.16135 Eigenvalues --- 0.19847 0.23121 0.23666 0.33760 0.37819 Eigenvalues --- 0.38714 0.39169 0.39276 0.40061 0.40243 Eigenvalues --- 0.40308 0.40380 0.40428 0.41320 0.48356 Eigenvalues --- 0.52602 0.583481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18633 -0.01051 -0.00214 -0.52309 0.12332 R6 R7 R8 R9 R10 1 -0.17062 0.00114 -0.12937 0.11210 0.00986 R11 R12 R13 R14 R15 1 0.00397 0.57545 -0.10379 0.11157 -0.12539 R16 R17 R18 R19 R20 1 -0.05976 -0.00308 0.17232 -0.01434 -0.17303 R21 R22 R23 A1 A2 1 -0.00068 0.01535 0.00224 0.00589 -0.06401 A3 A4 A5 A6 A7 1 -0.04409 0.05382 -0.04737 -0.00092 0.03067 A8 A9 A10 A11 A12 1 0.02340 0.02448 -0.04144 -0.04684 0.00756 A13 A14 A15 A16 A17 1 -0.02673 -0.01585 0.03065 -0.00161 0.05343 A18 D1 D2 D3 D4 1 0.03981 0.11159 0.13001 -0.10570 -0.08727 D5 D6 D7 D8 D9 1 0.10794 -0.05240 0.09805 -0.06229 -0.01444 D10 D11 D12 D13 D14 1 -0.04948 0.15986 0.12482 0.09217 -0.10157 D15 D16 1 0.13579 -0.05795 RFO step: Lambda0=2.848618985D-07 Lambda=-1.85985248D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02560572 RMS(Int)= 0.00046095 Iteration 2 RMS(Cart)= 0.00052569 RMS(Int)= 0.00011287 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00011287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 -0.00001 0.00000 0.00366 0.00369 2.62606 R2 2.02474 0.00014 0.00000 0.00408 0.00410 2.02883 R3 2.03212 0.00005 0.00000 0.00139 0.00139 2.03351 R4 3.78674 -0.00070 0.00000 0.00912 0.00918 3.79592 R5 4.42301 0.00240 0.00000 0.07883 0.07882 4.50182 R6 2.62299 -0.00015 0.00000 0.00421 0.00420 2.62719 R7 2.03226 0.00012 0.00000 0.00074 0.00074 2.03300 R8 5.10976 0.00156 0.00000 0.11395 0.11393 5.22369 R9 5.06653 0.00324 0.00000 0.14868 0.14873 5.21526 R10 2.02744 -0.00017 0.00000 0.00292 0.00287 2.03031 R11 2.03261 0.00005 0.00000 0.00120 0.00120 2.03381 R12 3.78880 -0.00073 0.00000 0.00126 0.00121 3.79000 R13 4.39644 0.00235 0.00000 0.09370 0.09364 4.49008 R14 4.43196 0.00186 0.00000 0.07128 0.07126 4.50322 R15 5.11820 0.00221 0.00000 0.11134 0.11128 5.22948 R16 4.47604 0.00159 0.00000 0.02894 0.02903 4.50508 R17 2.03241 0.00003 0.00000 0.00127 0.00127 2.03368 R18 2.62260 0.00020 0.00000 0.00373 0.00375 2.62635 R19 2.02499 -0.00016 0.00000 0.00373 0.00374 2.02873 R20 2.62389 0.00027 0.00000 0.00332 0.00330 2.62720 R21 2.03195 0.00009 0.00000 0.00092 0.00092 2.03287 R22 2.02348 0.00010 0.00000 0.00453 0.00455 2.02803 R23 2.03202 0.00010 0.00000 0.00158 0.00158 2.03360 A1 2.07168 -0.00018 0.00000 0.00273 0.00250 2.07419 A2 2.08664 -0.00007 0.00000 -0.00872 -0.00895 2.07769 A3 1.99962 -0.00024 0.00000 -0.01384 -0.01411 1.98551 A4 2.09818 -0.00006 0.00000 0.00375 0.00366 2.10184 A5 2.06876 -0.00001 0.00000 -0.00514 -0.00527 2.06348 A6 2.06999 -0.00014 0.00000 -0.00693 -0.00707 2.06292 A7 2.07613 -0.00001 0.00000 -0.00091 -0.00102 2.07512 A8 2.08203 -0.00015 0.00000 -0.00622 -0.00637 2.07565 A9 1.99377 -0.00033 0.00000 -0.00906 -0.00924 1.98452 A10 2.08601 -0.00008 0.00000 -0.00890 -0.00910 2.07691 A11 1.99727 -0.00034 0.00000 -0.01274 -0.01297 1.98430 A12 2.07306 -0.00001 0.00000 0.00315 0.00295 2.07601 A13 2.09302 0.00017 0.00000 0.00663 0.00649 2.09951 A14 2.07241 -0.00019 0.00000 -0.00786 -0.00797 2.06444 A15 2.07159 -0.00017 0.00000 -0.00728 -0.00740 2.06419 A16 2.06928 -0.00022 0.00000 0.00407 0.00382 2.07310 A17 2.08782 -0.00001 0.00000 -0.01000 -0.01021 2.07761 A18 1.99954 -0.00013 0.00000 -0.01374 -0.01398 1.98556 D1 0.55274 0.00123 0.00000 0.07043 0.07041 0.62316 D2 -2.91527 0.00049 0.00000 0.04064 0.04064 -2.87464 D3 -3.13336 0.00019 0.00000 0.02667 0.02673 -3.10662 D4 -0.31818 -0.00055 0.00000 -0.00311 -0.00305 -0.32123 D5 -0.58810 -0.00126 0.00000 -0.04146 -0.04134 -0.62943 D6 3.11165 -0.00019 0.00000 -0.00715 -0.00718 3.10448 D7 2.88015 -0.00054 0.00000 -0.01198 -0.01190 2.86825 D8 0.29671 0.00053 0.00000 0.02232 0.02226 0.31897 D9 -3.11659 0.00031 0.00000 0.01391 0.01396 -3.10263 D10 -0.30077 -0.00039 0.00000 -0.01657 -0.01651 -0.31728 D11 0.57343 0.00126 0.00000 0.05445 0.05441 0.62784 D12 -2.89394 0.00057 0.00000 0.02397 0.02395 -2.87000 D13 -0.56076 -0.00093 0.00000 -0.06326 -0.06320 -0.62396 D14 3.12798 -0.00017 0.00000 -0.02009 -0.02014 3.10784 D15 2.90646 -0.00023 0.00000 -0.03269 -0.03263 2.87383 D16 0.31202 0.00053 0.00000 0.01049 0.01043 0.32244 Item Value Threshold Converged? Maximum Force 0.003237 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.099547 0.001800 NO RMS Displacement 0.025792 0.001200 NO Predicted change in Energy=-1.012462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105751 -0.001647 -0.096330 2 6 0 0.073755 -0.067531 1.291389 3 6 0 1.242156 0.079352 2.030348 4 1 0 0.955511 -0.404230 -0.614481 5 1 0 -0.816291 -0.085779 -0.644709 6 1 0 -0.865926 0.101157 1.787296 7 1 0 2.158028 -0.323620 1.639049 8 1 0 1.184579 0.058701 3.104852 9 1 0 0.600906 1.956071 -1.477675 10 6 0 0.546725 1.933910 -0.403090 11 6 0 1.715841 2.081929 0.333665 12 1 0 -0.369533 2.331091 -0.009082 13 6 0 1.683694 2.011234 1.721747 14 1 0 2.655712 1.917685 -0.163226 15 1 0 0.832885 2.410489 2.239868 16 1 0 2.605316 2.097257 2.270635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389651 0.000000 3 C 2.412620 1.390251 0.000000 4 H 1.073613 2.126782 2.703912 0.000000 5 H 1.076086 2.130960 3.379409 1.800447 0.000000 6 H 2.121974 1.075816 2.122160 3.056400 2.439683 7 H 2.706852 2.128531 1.074395 2.555570 3.757485 8 H 3.378621 2.130379 1.076244 3.755025 4.252477 9 H 2.446620 3.469953 4.029827 2.538084 2.621342 10 C 2.008716 2.664719 3.137615 2.383001 2.448538 11 C 2.668066 2.869471 2.667101 2.767322 3.473884 12 H 2.382262 2.764257 3.439062 3.099070 2.538676 13 C 3.137992 2.664278 2.005582 3.438412 4.030819 14 H 3.192273 3.567000 3.192080 2.913006 4.037388 15 H 3.435833 2.759797 2.376047 4.010610 4.155950 16 H 4.031841 3.471892 2.447015 4.159709 4.997226 6 7 8 9 10 6 H 0.000000 7 H 3.057240 0.000000 8 H 2.437689 1.800653 0.000000 9 H 4.031419 4.163603 4.994021 0.000000 10 C 3.186276 3.444281 4.028514 1.076179 0.000000 11 C 3.563990 2.772404 3.472056 2.130699 1.389802 12 H 2.906198 4.019004 4.156394 1.799766 1.073556 13 C 3.186417 2.383983 2.444276 3.378132 2.411142 14 H 4.416587 2.918789 4.037374 2.439566 2.122646 15 H 2.902378 3.097151 2.530375 3.752391 2.700785 16 H 4.033305 2.541577 2.621092 4.252931 3.378354 11 12 13 14 15 11 C 0.000000 12 H 2.127991 0.000000 13 C 1.390252 2.704407 0.000000 14 H 1.075748 3.057249 2.122897 0.000000 15 H 2.126305 2.551449 1.073187 3.056209 0.000000 16 H 2.131490 3.755198 1.076134 2.440996 1.800159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971656 -1.205695 0.258676 2 6 0 -1.406570 0.000457 -0.277213 3 6 0 -0.968915 1.206924 0.257289 4 1 0 -0.815796 -1.275260 1.318636 5 1 0 -1.298738 -2.126098 -0.192804 6 1 0 -1.797246 0.000507 -1.279586 7 1 0 -0.818117 1.280309 1.318514 8 1 0 -1.293644 2.126372 -0.198194 9 1 0 1.293949 -2.126980 0.193727 10 6 0 0.969363 -1.205908 -0.258415 11 6 0 1.408886 -0.001011 0.276929 12 1 0 0.812692 -1.277275 -1.318077 13 6 0 0.969661 1.205233 -0.256791 14 1 0 1.803737 -0.001695 1.277592 15 1 0 0.810484 1.274172 -1.315867 16 1 0 1.298059 2.125949 0.193212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915754 4.0699105 2.4856731 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 232.1473394712 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) = -231.619275834 A.U. after 14 cycles Convg = 0.3351D-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 -0.000523983 -0.000671647 0.000964557 2 6 -0.000082190 -0.001456231 -0.000184961 3 6 -0.000201764 -0.000373358 0.000194343 4 1 0.000301373 -0.000452403 -0.000179681 5 1 -0.000051223 0.000087628 0.000127674 6 1 -0.000015048 -0.000071359 -0.000021158 7 1 -0.000174538 -0.000178811 -0.000077415 8 1 -0.000071381 -0.000113589 -0.000087987 9 1 0.000146662 0.000096375 0.000037892 10 6 0.001093186 0.000690621 -0.000775108 11 6 -0.000435888 0.000961785 -0.000078869 12 1 -0.000254037 0.000466780 0.000300768 13 6 0.000657039 0.000022618 -0.000416745 14 1 -0.000022757 0.000053227 -0.000018563 15 1 -0.000387631 0.000969157 0.000337807 16 1 0.000022181 -0.000030795 -0.000122554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456231 RMS 0.000459135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001718310 RMS 0.000422177 Search for a saddle point. Step number 10 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.11747 0.01311 0.01544 0.01830 0.02331 Eigenvalues --- 0.02373 0.02511 0.02860 0.03055 0.03098 Eigenvalues --- 0.04488 0.04709 0.05164 0.05971 0.09132 Eigenvalues --- 0.10457 0.11374 0.12104 0.12292 0.12332 Eigenvalues --- 0.12384 0.13430 0.14499 0.15481 0.16080 Eigenvalues --- 0.19759 0.23102 0.23575 0.33756 0.37576 Eigenvalues --- 0.38489 0.39162 0.39274 0.40036 0.40242 Eigenvalues --- 0.40307 0.40379 0.40429 0.41259 0.48337 Eigenvalues --- 0.52566 0.583121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18728 -0.01108 -0.00219 -0.52113 0.11841 R6 R7 R8 R9 R10 1 -0.17085 0.00112 -0.13715 0.10534 0.00996 R11 R12 R13 R14 R15 1 0.00392 0.57393 -0.10470 0.11005 -0.13257 R16 R17 R18 R19 R20 1 -0.06199 -0.00315 0.17343 -0.01435 -0.17312 R21 R22 R23 A1 A2 1 -0.00071 0.01442 0.00219 0.00458 -0.06637 A3 A4 A5 A6 A7 1 -0.04696 0.05453 -0.04724 -0.00082 0.03203 A8 A9 A10 A11 A12 1 0.02504 0.02653 -0.04350 -0.04931 0.00630 A13 A14 A15 A16 A17 1 -0.02640 -0.01611 0.02972 0.00146 0.05593 A18 D1 D2 D3 D4 1 0.04288 0.10800 0.12758 -0.10594 -0.08636 D5 D6 D7 D8 D9 1 0.10804 -0.05203 0.09773 -0.06234 -0.01426 D10 D11 D12 D13 D14 1 -0.04799 0.15987 0.12614 0.09603 -0.10020 D15 D16 1 0.13893 -0.05730 RFO step: Lambda0=2.579649075D-06 Lambda=-1.49364689D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01228775 RMS(Int)= 0.00002683 Iteration 2 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62606 -0.00065 0.00000 0.00027 0.00027 2.62633 R2 2.02883 0.00047 0.00000 0.00279 0.00280 2.03163 R3 2.03351 -0.00003 0.00000 0.00000 0.00000 2.03351 R4 3.79592 0.00172 0.00000 0.02831 0.02833 3.82425 R5 4.50182 -0.00043 0.00000 0.01477 0.01478 4.51660 R6 2.62719 -0.00012 0.00000 -0.00105 -0.00104 2.62615 R7 2.03300 -0.00001 0.00000 0.00007 0.00007 2.03307 R8 5.22369 0.00068 0.00000 0.03314 0.03312 5.25681 R9 5.21526 0.00021 0.00000 0.03671 0.03669 5.25195 R10 2.03031 0.00004 0.00000 0.00122 0.00123 2.03154 R11 2.03381 -0.00008 0.00000 -0.00030 -0.00030 2.03350 R12 3.79000 0.00148 0.00000 0.03506 0.03506 3.82506 R13 4.49008 -0.00012 0.00000 0.02078 0.02081 4.51089 R14 4.50322 -0.00001 0.00000 0.01767 0.01767 4.52089 R15 5.22948 0.00010 0.00000 0.02611 0.02611 5.25559 R16 4.50508 -0.00016 0.00000 0.00592 0.00590 4.51098 R17 2.03368 -0.00003 0.00000 -0.00025 -0.00025 2.03343 R18 2.62635 -0.00056 0.00000 -0.00003 -0.00002 2.62633 R19 2.02873 0.00054 0.00000 0.00305 0.00306 2.03178 R20 2.62720 -0.00001 0.00000 -0.00147 -0.00147 2.62573 R21 2.03287 -0.00002 0.00000 0.00029 0.00029 2.03316 R22 2.02803 0.00084 0.00000 0.00427 0.00426 2.03229 R23 2.03360 -0.00005 0.00000 -0.00003 -0.00003 2.03357 A1 2.07419 -0.00009 0.00000 0.00046 0.00046 2.07464 A2 2.07769 -0.00014 0.00000 -0.00209 -0.00209 2.07559 A3 1.98551 0.00013 0.00000 -0.00044 -0.00044 1.98507 A4 2.10184 -0.00041 0.00000 0.00088 0.00087 2.10271 A5 2.06348 0.00015 0.00000 -0.00142 -0.00142 2.06206 A6 2.06292 0.00019 0.00000 -0.00030 -0.00030 2.06262 A7 2.07512 -0.00037 0.00000 -0.00344 -0.00345 2.07167 A8 2.07565 -0.00005 0.00000 0.00128 0.00128 2.07694 A9 1.98452 0.00016 0.00000 0.00302 0.00302 1.98754 A10 2.07691 0.00004 0.00000 -0.00055 -0.00056 2.07635 A11 1.98430 0.00043 0.00000 0.00272 0.00272 1.98701 A12 2.07601 -0.00065 0.00000 -0.00412 -0.00411 2.07190 A13 2.09951 -0.00018 0.00000 0.00360 0.00361 2.10312 A14 2.06444 -0.00003 0.00000 -0.00266 -0.00266 2.06178 A15 2.06419 0.00015 0.00000 -0.00178 -0.00179 2.06240 A16 2.07310 -0.00029 0.00000 0.00137 0.00138 2.07449 A17 2.07761 -0.00014 0.00000 -0.00132 -0.00132 2.07629 A18 1.98556 0.00011 0.00000 0.00002 0.00002 1.98557 D1 0.62316 0.00028 0.00000 0.01050 0.01050 0.63366 D2 -2.87464 0.00012 0.00000 0.00778 0.00778 -2.86685 D3 -3.10662 0.00014 0.00000 0.00657 0.00658 -3.10005 D4 -0.32123 -0.00003 0.00000 0.00386 0.00386 -0.31737 D5 -0.62943 -0.00037 0.00000 0.00051 0.00049 -0.62894 D6 3.10448 0.00004 0.00000 -0.00205 -0.00205 3.10242 D7 2.86825 -0.00020 0.00000 0.00345 0.00344 2.87169 D8 0.31897 0.00022 0.00000 0.00089 0.00089 0.31986 D9 -3.10263 -0.00008 0.00000 0.00072 0.00072 -3.10191 D10 -0.31728 -0.00025 0.00000 -0.00230 -0.00230 -0.31958 D11 0.62784 0.00012 0.00000 0.00337 0.00339 0.63122 D12 -2.87000 -0.00005 0.00000 0.00036 0.00037 -2.86963 D13 -0.62396 -0.00066 0.00000 -0.00828 -0.00827 -0.63223 D14 3.10784 -0.00011 0.00000 -0.00842 -0.00842 3.09942 D15 2.87383 -0.00046 0.00000 -0.00509 -0.00508 2.86875 D16 0.32244 0.00009 0.00000 -0.00523 -0.00523 0.31722 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.038246 0.001800 NO RMS Displacement 0.012296 0.001200 NO Predicted change in Energy=-7.387359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102716 -0.006887 -0.091595 2 6 0 0.069368 -0.080314 1.295857 3 6 0 1.234446 0.071913 2.037937 4 1 0 0.952920 -0.409090 -0.612374 5 1 0 -0.819758 -0.089688 -0.639455 6 1 0 -0.872522 0.080918 1.790135 7 1 0 2.153236 -0.322615 1.643098 8 1 0 1.175763 0.047121 3.112133 9 1 0 0.607971 1.966596 -1.483893 10 6 0 0.551540 1.940622 -0.409643 11 6 0 1.718524 2.093183 0.329543 12 1 0 -0.366485 2.335365 -0.012899 13 6 0 1.689584 2.017876 1.716675 14 1 0 2.658854 1.933343 -0.168243 15 1 0 0.839569 2.417346 2.240578 16 1 0 2.613383 2.100381 2.262403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389794 0.000000 3 C 2.412867 1.389699 0.000000 4 H 1.075093 2.128404 2.708278 0.000000 5 H 1.076088 2.129804 3.378505 1.801427 0.000000 6 H 2.121252 1.075855 2.121509 3.056861 2.436144 7 H 2.704344 2.126450 1.075046 2.556441 3.755395 8 H 3.379086 2.130541 1.076083 3.758954 4.251497 9 H 2.467471 3.493844 4.047911 2.553903 2.641929 10 C 2.023707 2.688011 3.154216 2.392353 2.460778 11 C 2.682999 2.894402 2.690440 2.781137 3.485219 12 H 2.390081 2.781783 3.448496 3.103584 2.545370 13 C 3.144464 2.684137 2.024137 3.443444 4.036083 14 H 3.210017 3.592192 3.218864 2.931630 4.051596 15 H 3.443674 2.779211 2.387059 4.017577 4.163313 16 H 4.035509 3.487356 2.463034 4.161601 5.000364 6 7 8 9 10 6 H 0.000000 7 H 3.056087 0.000000 8 H 2.438092 1.802837 0.000000 9 H 4.057943 4.172098 5.013006 0.000000 10 C 3.213328 3.449843 4.046962 1.076045 0.000000 11 C 3.591108 2.783968 3.496249 2.130235 1.389792 12 H 2.930791 4.019475 4.168982 1.802603 1.075173 13 C 3.212723 2.387108 2.468843 3.378780 2.412953 14 H 4.442672 2.936997 4.064265 2.436834 2.121108 15 H 2.931391 3.096787 2.547666 3.758789 2.708117 16 H 4.056205 2.542869 2.646634 4.251389 3.378838 11 12 13 14 15 11 C 0.000000 12 H 2.126777 0.000000 13 C 1.389476 2.705485 0.000000 14 H 1.075900 3.055884 2.121213 0.000000 15 H 2.128308 2.557234 1.075442 3.057200 0.000000 16 H 2.129969 3.756572 1.076118 2.436802 1.802043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926730 -1.243266 -0.258274 2 6 0 1.419702 -0.057716 0.273684 3 6 0 1.030072 1.167384 -0.254123 4 1 0 0.765233 -1.308565 -1.319159 5 1 0 1.214688 -2.176142 0.194261 6 1 0 1.818339 -0.076808 1.272778 7 1 0 0.871410 1.245665 -1.314511 8 1 0 1.397751 2.071409 0.199205 9 1 0 -1.396511 -2.072005 -0.193794 10 6 0 -1.028729 -1.166913 0.257225 11 6 0 -1.420301 0.056624 -0.273011 12 1 0 -0.869996 -1.243149 1.317880 13 6 0 -0.927629 1.243919 0.254482 14 1 0 -1.820543 0.071998 -1.271575 15 1 0 -0.762924 1.311841 1.315064 16 1 0 -1.216520 2.175568 -0.200055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946232 4.0076293 2.4599581 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 231.4807585442 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) = -231.619248330 A.U. after 13 cycles Convg = 0.6684D-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 0.000806035 -0.000690465 -0.001130419 2 6 0.000704403 0.002322734 -0.000327061 3 6 0.001245175 -0.001080168 -0.001636300 4 1 -0.000453658 0.000210420 0.000391397 5 1 0.000044780 0.000102193 -0.000038447 6 1 -0.000035442 -0.000021008 0.000037867 7 1 -0.000500203 -0.000121587 0.000533897 8 1 0.000189567 0.000592995 -0.000115099 9 1 -0.000173730 -0.000491097 0.000055627 10 6 -0.001286903 0.000626070 0.001333823 11 6 -0.000339288 -0.002466618 0.000507421 12 1 0.000520286 -0.000121196 -0.000491035 13 6 -0.001483532 0.001276545 0.001367376 14 1 0.000047390 0.000028216 0.000024843 15 1 0.000816595 0.000041531 -0.000541406 16 1 -0.000101476 -0.000208566 0.000027517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466618 RMS 0.000828822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004171426 RMS 0.001016639 Search for a saddle point. Step number 11 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.11715 -0.02208 0.01439 0.01830 0.02332 Eigenvalues --- 0.02371 0.02489 0.02855 0.03068 0.03101 Eigenvalues --- 0.04486 0.04776 0.05164 0.05970 0.09304 Eigenvalues --- 0.10577 0.11386 0.12268 0.12292 0.12360 Eigenvalues --- 0.12454 0.13895 0.15413 0.15630 0.18096 Eigenvalues --- 0.19895 0.23560 0.24881 0.34370 0.37700 Eigenvalues --- 0.38594 0.39175 0.39282 0.40112 0.40245 Eigenvalues --- 0.40312 0.40380 0.40472 0.41774 0.48339 Eigenvalues --- 0.52632 0.583531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18693 -0.01227 -0.00224 -0.53300 0.11430 R6 R7 R8 R9 R10 1 -0.17093 0.00112 -0.15108 0.09066 0.00896 R11 R12 R13 R14 R15 1 0.00391 0.56144 -0.11035 0.10323 -0.14272 R16 R17 R18 R19 R20 1 -0.06362 -0.00313 0.17337 -0.01592 -0.17264 R21 R22 R23 A1 A2 1 -0.00081 0.01209 0.00212 0.00382 -0.06567 A3 A4 A5 A6 A7 1 -0.04657 0.05394 -0.04661 -0.00034 0.03373 A8 A9 A10 A11 A12 1 0.02477 0.02531 -0.04347 -0.05054 0.00805 A13 A14 A15 A16 A17 1 -0.02688 -0.01542 0.03004 0.00179 0.05651 A18 D1 D2 D3 D4 1 0.04307 0.10290 0.12399 -0.10866 -0.08757 D5 D6 D7 D8 D9 1 0.10858 -0.05175 0.09678 -0.06356 -0.01462 D10 D11 D12 D13 D14 1 -0.04632 0.15738 0.12568 0.10112 -0.09727 D15 D16 1 0.14197 -0.05641 RFO step: Lambda0=1.164185048D-06 Lambda=-2.22064676D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.023 Iteration 1 RMS(Cart)= 0.04496603 RMS(Int)= 0.00094036 Iteration 2 RMS(Cart)= 0.00170661 RMS(Int)= 0.00009030 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00009029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62633 0.00001 0.00000 0.00469 0.00477 2.63110 R2 2.03163 -0.00090 0.00000 -0.00194 -0.00197 2.02966 R3 2.03351 -0.00003 0.00000 0.00083 0.00083 2.03434 R4 3.82425 -0.00271 0.00000 0.01772 0.01793 3.84218 R5 4.51660 0.00168 0.00000 0.09614 0.09593 4.61253 R6 2.62615 -0.00083 0.00000 -0.00166 -0.00168 2.62447 R7 2.03307 0.00005 0.00000 0.00093 0.00093 2.03400 R8 5.25681 -0.00106 0.00000 0.10879 0.10872 5.36553 R9 5.25195 0.00052 0.00000 0.13774 0.13781 5.38976 R10 2.03154 -0.00127 0.00000 -0.00498 -0.00500 2.02655 R11 2.03350 -0.00014 0.00000 0.00026 0.00026 2.03377 R12 3.82506 -0.00417 0.00000 0.02121 0.02110 3.84616 R13 4.51089 0.00212 0.00000 0.14248 0.14257 4.65346 R14 4.52089 0.00016 0.00000 0.07527 0.07542 4.59632 R15 5.25559 0.00068 0.00000 0.11008 0.10990 5.36549 R16 4.51098 0.00129 0.00000 0.04628 0.04631 4.55729 R17 2.03343 -0.00008 0.00000 0.00077 0.00077 2.03420 R18 2.62633 -0.00002 0.00000 0.00343 0.00351 2.62984 R19 2.03178 -0.00128 0.00000 -0.00249 -0.00235 2.02943 R20 2.62573 -0.00029 0.00000 -0.00200 -0.00205 2.62368 R21 2.03316 0.00003 0.00000 0.00095 0.00095 2.03411 R22 2.03229 -0.00218 0.00000 -0.00846 -0.00854 2.02375 R23 2.03357 -0.00009 0.00000 0.00092 0.00092 2.03449 A1 2.07464 -0.00018 0.00000 0.00886 0.00895 2.08360 A2 2.07559 0.00031 0.00000 -0.00544 -0.00549 2.07010 A3 1.98507 0.00021 0.00000 -0.00676 -0.00682 1.97825 A4 2.10271 0.00028 0.00000 0.01235 0.01243 2.11513 A5 2.06206 -0.00012 0.00000 -0.00664 -0.00667 2.05539 A6 2.06262 -0.00004 0.00000 -0.00532 -0.00536 2.05726 A7 2.07167 0.00071 0.00000 0.01821 0.01807 2.08974 A8 2.07694 0.00029 0.00000 0.00279 0.00263 2.07957 A9 1.98754 -0.00029 0.00000 -0.00526 -0.00545 1.98209 A10 2.07635 0.00000 0.00000 -0.00709 -0.00709 2.06927 A11 1.98701 -0.00057 0.00000 -0.01277 -0.01276 1.97425 A12 2.07190 0.00111 0.00000 0.01949 0.01940 2.09130 A13 2.10312 0.00099 0.00000 0.01560 0.01558 2.11870 A14 2.06178 -0.00016 0.00000 -0.00654 -0.00651 2.05527 A15 2.06240 -0.00059 0.00000 -0.00812 -0.00815 2.05425 A16 2.07449 0.00067 0.00000 0.02007 0.02004 2.09452 A17 2.07629 0.00024 0.00000 -0.00260 -0.00266 2.07362 A18 1.98557 0.00005 0.00000 -0.00710 -0.00717 1.97840 D1 0.63366 -0.00082 0.00000 0.03401 0.03404 0.66770 D2 -2.86685 -0.00045 0.00000 0.03403 0.03405 -2.83280 D3 -3.10005 -0.00015 0.00000 0.02571 0.02573 -3.07432 D4 -0.31737 0.00022 0.00000 0.02573 0.02574 -0.29164 D5 -0.62894 0.00078 0.00000 0.01732 0.01738 -0.61156 D6 3.10242 -0.00039 0.00000 -0.00950 -0.00955 3.09288 D7 2.87169 0.00043 0.00000 0.01756 0.01762 2.88931 D8 0.31986 -0.00074 0.00000 -0.00926 -0.00930 0.31057 D9 -3.10191 0.00023 0.00000 0.01050 0.01052 -3.09139 D10 -0.31958 0.00085 0.00000 0.01161 0.01159 -0.30799 D11 0.63122 -0.00056 0.00000 0.01538 0.01560 0.64682 D12 -2.86963 0.00006 0.00000 0.01649 0.01667 -2.85296 D13 -0.63223 0.00196 0.00000 -0.00839 -0.00828 -0.64051 D14 3.09942 0.00019 0.00000 -0.02490 -0.02494 3.07448 D15 2.86875 0.00125 0.00000 -0.00983 -0.00967 2.85908 D16 0.31722 -0.00051 0.00000 -0.02634 -0.02633 0.29088 Item Value Threshold Converged? Maximum Force 0.004171 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.121691 0.001800 NO RMS Displacement 0.046118 0.001200 NO Predicted change in Energy=-1.507228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092905 -0.019439 -0.109617 2 6 0 0.088463 -0.084938 1.281152 3 6 0 1.259249 0.069024 2.012141 4 1 0 0.912005 -0.450041 -0.654818 5 1 0 -0.846564 -0.081578 -0.631578 6 1 0 -0.846597 0.080482 1.787931 7 1 0 2.184229 -0.306255 1.620191 8 1 0 1.211352 0.057656 3.087238 9 1 0 0.633589 1.928561 -1.473580 10 6 0 0.546155 1.941093 -0.400757 11 6 0 1.703358 2.081069 0.359493 12 1 0 -0.374035 2.375768 -0.057782 13 6 0 1.665875 2.045580 1.746926 14 1 0 2.645878 1.882115 -0.120834 15 1 0 0.840519 2.481742 2.271734 16 1 0 2.592728 2.095231 2.292417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392318 0.000000 3 C 2.422818 1.388809 0.000000 4 H 1.074052 2.135299 2.739102 0.000000 5 H 1.076526 2.129043 3.383251 1.796906 0.000000 6 H 2.119749 1.076348 2.117780 3.056331 2.424930 7 H 2.729127 2.134518 1.072402 2.610535 3.782414 8 H 3.387735 2.131469 1.076223 3.788185 4.252529 9 H 2.438737 3.455415 3.999948 2.530935 2.634479 10 C 2.033195 2.672659 3.136117 2.432266 2.466606 11 C 2.688076 2.854632 2.641364 2.839293 3.487315 12 H 2.440847 2.839317 3.503322 3.161574 2.567309 13 C 3.191440 2.691520 2.035303 3.544689 4.061335 14 H 3.183348 3.517846 3.124040 2.954727 4.039073 15 H 3.533506 2.852138 2.462506 4.143087 4.224463 16 H 4.060876 3.470899 2.441769 4.241396 5.011684 6 7 8 9 10 6 H 0.000000 7 H 3.060002 0.000000 8 H 2.433902 1.797539 0.000000 9 H 4.030360 4.119503 4.963382 0.000000 10 C 3.192489 3.437745 4.019444 1.076453 0.000000 11 C 3.541899 2.742245 3.431743 2.127868 1.391651 12 H 2.983003 4.068605 4.216425 1.794377 1.073929 13 C 3.189954 2.411613 2.440260 3.383928 2.424301 14 H 4.368827 2.834299 3.959576 2.425157 2.119121 15 H 2.974303 3.162751 2.584330 3.791597 2.742473 16 H 4.017795 2.527033 2.586823 4.248381 3.386061 11 12 13 14 15 11 C 0.000000 12 H 2.139282 0.000000 13 C 1.388393 2.743579 0.000000 14 H 1.076402 3.060644 2.115575 0.000000 15 H 2.135812 2.629261 1.070922 3.056674 0.000000 16 H 2.127763 3.795236 1.076606 2.423226 1.794451 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 1.341607 0.830202 0.236021 2 6 0 1.327117 -0.460750 -0.285306 3 6 0 0.522814 -1.449874 0.265620 4 1 0 1.283998 0.969746 1.299410 5 1 0 1.932271 1.580338 -0.261292 6 1 0 1.671841 -0.597350 -1.295767 7 1 0 0.353318 -1.469128 1.324368 8 1 0 0.502966 -2.424180 -0.191095 9 1 0 -0.513112 2.413587 0.254730 10 6 0 -0.531312 1.459562 -0.243525 11 6 0 -1.318019 0.444181 0.291999 12 1 0 -0.411617 1.537448 -1.307917 13 6 0 -1.339459 -0.825939 -0.268331 14 1 0 -1.640102 0.545672 1.314058 15 1 0 -1.282044 -0.943445 -1.331237 16 1 0 -1.914012 -1.596988 0.215874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477797 4.0333455 2.4651044 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 231.3362027730 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) = -231.618030948 A.U. after 14 cycles Convg = 0.2389D-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 -0.001915817 0.003237986 0.004203354 2 6 -0.000230109 -0.001074396 0.000924442 3 6 -0.005417180 0.001459558 0.003950341 4 1 0.002122676 0.002791342 0.000255088 5 1 0.000036771 -0.000259004 0.000340898 6 1 0.000390903 0.000012027 0.000058126 7 1 0.000825338 0.000386373 -0.001752437 8 1 -0.000869741 -0.001792024 -0.000107880 9 1 0.000713273 0.001473871 0.000020068 10 6 0.004025462 -0.002908215 -0.003571810 11 6 -0.000689427 0.004102436 -0.001190408 12 1 -0.000622260 -0.002483651 0.002922000 13 6 0.006444607 -0.003053847 -0.005679915 14 1 -0.000332867 -0.000067665 0.000050589 15 1 -0.004647828 -0.003060651 0.000401481 16 1 0.000166199 0.001235858 -0.000823938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444607 RMS 0.002466743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014645321 RMS 0.003412648 Search for a saddle point. Step number 12 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.11796 -0.00086 0.01446 0.01828 0.02332 Eigenvalues --- 0.02374 0.02491 0.02927 0.03070 0.03102 Eigenvalues --- 0.04491 0.04781 0.05178 0.05992 0.09292 Eigenvalues --- 0.10576 0.11346 0.12277 0.12301 0.12359 Eigenvalues --- 0.12484 0.13937 0.15418 0.15670 0.18888 Eigenvalues --- 0.20117 0.23502 0.26802 0.35154 0.37350 Eigenvalues --- 0.38277 0.39182 0.39279 0.40159 0.40248 Eigenvalues --- 0.40313 0.40379 0.40535 0.42875 0.48323 Eigenvalues --- 0.52612 0.583391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18765 -0.01237 -0.00206 -0.51233 0.13579 R6 R7 R8 R9 R10 1 -0.17118 0.00126 -0.11217 0.13553 0.00927 R11 R12 R13 R14 R15 1 0.00381 0.57704 -0.06502 0.13189 -0.10929 R16 R17 R18 R19 R20 1 -0.05240 -0.00306 0.17368 -0.01388 -0.17397 R21 R22 R23 A1 A2 1 -0.00056 0.01261 0.00224 0.00832 -0.06795 A3 A4 A5 A6 A7 1 -0.04917 0.05796 -0.04867 -0.00235 0.03416 A8 A9 A10 A11 A12 1 0.02373 0.02324 -0.04529 -0.05226 0.00940 A13 A14 A15 A16 A17 1 -0.02282 -0.01696 0.02757 0.00499 0.05380 A18 D1 D2 D3 D4 1 0.04021 0.11259 0.13301 -0.09884 -0.07842 D5 D6 D7 D8 D9 1 0.11152 -0.05412 0.10024 -0.06541 -0.01172 D10 D11 D12 D13 D14 1 -0.04436 0.16599 0.13336 0.09735 -0.10493 D15 D16 1 0.13872 -0.06356 RFO step: Lambda0=7.706555562D-05 Lambda=-2.56475818D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.03350920 RMS(Int)= 0.00046851 Iteration 2 RMS(Cart)= 0.00067453 RMS(Int)= 0.00003368 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63110 -0.00169 0.00000 -0.00143 -0.00140 2.62970 R2 2.02966 0.00246 0.00000 -0.00199 -0.00194 2.02772 R3 2.03434 -0.00018 0.00000 -0.00057 -0.00057 2.03377 R4 3.84218 0.00702 0.00000 -0.05691 -0.05683 3.78535 R5 4.61253 -0.00600 0.00000 -0.08390 -0.08385 4.52869 R6 2.62447 -0.00045 0.00000 0.00050 0.00050 2.62497 R7 2.03400 -0.00031 0.00000 -0.00059 -0.00059 2.03341 R8 5.36553 0.00068 0.00000 -0.12223 -0.12231 5.24322 R9 5.38976 -0.00466 0.00000 -0.13239 -0.13242 5.25734 R10 2.02655 0.00325 0.00000 0.00084 0.00083 2.02737 R11 2.03377 -0.00005 0.00000 0.00020 0.00020 2.03397 R12 3.84616 0.01465 0.00000 -0.05362 -0.05363 3.79254 R13 4.65346 -0.00747 0.00000 -0.12852 -0.12850 4.52496 R14 4.59632 -0.00075 0.00000 -0.07569 -0.07574 4.52058 R15 5.36549 -0.00513 0.00000 -0.11273 -0.11277 5.25272 R16 4.55729 -0.00373 0.00000 -0.03998 -0.03996 4.51733 R17 2.03420 0.00002 0.00000 -0.00038 -0.00038 2.03382 R18 2.62984 -0.00119 0.00000 -0.00040 -0.00036 2.62948 R19 2.02943 0.00364 0.00000 -0.00221 -0.00221 2.02722 R20 2.62368 -0.00144 0.00000 0.00161 0.00161 2.62530 R21 2.03411 -0.00030 0.00000 -0.00088 -0.00088 2.03322 R22 2.02375 0.00843 0.00000 -0.00069 -0.00070 2.02305 R23 2.03449 -0.00022 0.00000 -0.00042 -0.00042 2.03407 A1 2.08360 0.00044 0.00000 -0.00807 -0.00809 2.07551 A2 2.07010 -0.00094 0.00000 0.00442 0.00442 2.07452 A3 1.97825 -0.00038 0.00000 0.00541 0.00541 1.98366 A4 2.11513 -0.00162 0.00000 -0.00988 -0.00988 2.10526 A5 2.05539 0.00102 0.00000 0.00477 0.00477 2.06016 A6 2.05726 0.00027 0.00000 0.00487 0.00485 2.06211 A7 2.08974 -0.00255 0.00000 -0.00735 -0.00741 2.08232 A8 2.07957 -0.00099 0.00000 -0.00255 -0.00262 2.07695 A9 1.98209 0.00145 0.00000 -0.00059 -0.00068 1.98141 A10 2.06927 0.00009 0.00000 0.00495 0.00493 2.07420 A11 1.97425 0.00219 0.00000 0.00544 0.00542 1.97967 A12 2.09130 -0.00412 0.00000 -0.00897 -0.00893 2.08236 A13 2.11870 -0.00283 0.00000 -0.01532 -0.01528 2.10342 A14 2.05527 0.00059 0.00000 0.00681 0.00679 2.06206 A15 2.05425 0.00165 0.00000 0.00778 0.00776 2.06201 A16 2.09452 -0.00287 0.00000 -0.01263 -0.01262 2.08191 A17 2.07362 -0.00112 0.00000 0.00533 0.00533 2.07895 A18 1.97840 0.00074 0.00000 0.00537 0.00536 1.98376 D1 0.66770 0.00204 0.00000 -0.03518 -0.03509 0.63260 D2 -2.83280 0.00109 0.00000 -0.03485 -0.03479 -2.86760 D3 -3.07432 0.00035 0.00000 -0.03018 -0.03016 -3.10448 D4 -0.29164 -0.00061 0.00000 -0.02985 -0.02986 -0.32150 D5 -0.61156 -0.00222 0.00000 -0.01587 -0.01584 -0.62740 D6 3.09288 0.00139 0.00000 0.00479 0.00476 3.09764 D7 2.88931 -0.00142 0.00000 -0.01617 -0.01613 2.87319 D8 0.31057 0.00220 0.00000 0.00448 0.00448 0.31504 D9 -3.09139 -0.00101 0.00000 -0.00920 -0.00919 -3.10059 D10 -0.30799 -0.00249 0.00000 -0.00975 -0.00975 -0.31774 D11 0.64682 0.00158 0.00000 -0.01363 -0.01361 0.63322 D12 -2.85296 0.00011 0.00000 -0.01418 -0.01416 -2.86712 D13 -0.64051 -0.00557 0.00000 0.01748 0.01747 -0.62304 D14 3.07448 0.00040 0.00000 0.01940 0.01939 3.09387 D15 2.85908 -0.00389 0.00000 0.01822 0.01822 2.87730 D16 0.29088 0.00208 0.00000 0.02013 0.02014 0.31102 Item Value Threshold Converged? Maximum Force 0.014645 0.000450 NO RMS Force 0.003413 0.000300 NO Maximum Displacement 0.098888 0.001800 NO RMS Displacement 0.033226 0.001200 NO Predicted change in Energy=-1.208235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106596 -0.003193 -0.106222 2 6 0 0.080463 -0.065820 1.283699 3 6 0 1.248585 0.081884 2.020720 4 1 0 0.948928 -0.414516 -0.628401 5 1 0 -0.819840 -0.086752 -0.647510 6 1 0 -0.858370 0.107045 1.780248 7 1 0 2.166746 -0.317394 1.635309 8 1 0 1.192489 0.069847 3.095521 9 1 0 0.600652 1.939783 -1.469911 10 6 0 0.540173 1.930944 -0.395397 11 6 0 1.710008 2.075767 0.343978 12 1 0 -0.375034 2.342667 -0.016332 13 6 0 1.678775 2.020750 1.731784 14 1 0 2.648446 1.894580 -0.150128 15 1 0 0.837858 2.429413 2.253258 16 1 0 2.602632 2.091065 2.279639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391577 0.000000 3 C 2.415629 1.389074 0.000000 4 H 1.073023 2.128836 2.711835 0.000000 5 H 1.076224 2.130857 3.380277 1.798982 0.000000 6 H 2.121811 1.076035 2.120783 3.056132 2.435785 7 H 2.715856 2.130610 1.072840 2.572333 3.766186 8 H 3.381665 2.130189 1.076331 3.763180 4.252561 9 H 2.424643 3.446072 4.007008 2.524313 2.607870 10 C 2.003122 2.649106 3.123859 2.392186 2.446282 11 C 2.663773 2.850419 2.645741 2.779617 3.472704 12 H 2.396478 2.774593 3.449182 3.119224 2.549179 13 C 3.153785 2.666300 2.006926 3.468958 4.042979 14 H 3.172455 3.534624 3.155640 2.906721 4.025180 15 H 3.466910 2.782064 2.394507 4.050213 4.182524 16 H 4.038371 3.464879 2.436656 4.179637 5.002439 6 7 8 9 10 6 H 0.000000 7 H 3.058183 0.000000 8 H 2.436668 1.797596 0.000000 9 H 4.006396 4.146070 4.968914 0.000000 10 C 3.164800 3.438682 4.009452 1.076252 0.000000 11 C 3.540523 2.757421 3.444202 2.130577 1.391461 12 H 2.908490 4.032926 4.160104 1.796433 1.072758 13 C 3.178320 2.390469 2.429460 3.379313 2.414410 14 H 4.383993 2.883167 3.997962 2.436664 2.122804 15 H 2.914502 3.113319 2.530360 3.762712 2.711542 16 H 4.020480 2.530974 2.596052 4.253226 3.381596 11 12 13 14 15 11 C 0.000000 12 H 2.132712 0.000000 13 C 1.389247 2.716187 0.000000 14 H 1.075935 3.059431 2.120796 0.000000 15 H 2.128629 2.574815 1.070552 3.056230 0.000000 16 H 2.131617 3.768458 1.076383 2.438129 1.797109 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 1.232427 0.949357 0.254412 2 6 0 1.358736 -0.328707 -0.281393 3 6 0 0.651669 -1.395417 0.258710 4 1 0 1.117824 1.058033 1.315748 5 1 0 1.766494 1.761472 -0.207648 6 1 0 1.725616 -0.420869 -1.288744 7 1 0 0.492876 -1.437227 1.318909 8 1 0 0.737234 -2.364647 -0.201464 9 1 0 -0.736955 2.362930 0.207056 10 6 0 -0.651821 1.396076 -0.257985 11 6 0 -1.357237 0.326095 0.283949 12 1 0 -0.505429 1.444822 -1.319589 13 6 0 -1.234812 -0.946892 -0.258751 14 1 0 -1.716730 0.414712 1.294170 15 1 0 -1.118721 -1.055886 -1.317394 16 1 0 -1.755985 -1.766417 0.205315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5754332 4.0974541 2.4949470 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 232.3022088848 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) = -231.618991574 A.U. after 14 cycles Convg = 0.2158D-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 -0.001520700 0.001455826 0.003322886 2 6 -0.000451500 -0.003138254 0.000720490 3 6 -0.003226632 -0.000625555 0.002925100 4 1 0.001208447 0.000193288 -0.000410311 5 1 -0.000040490 0.000095256 0.000136541 6 1 0.000178618 -0.000208356 0.000046042 7 1 0.000689782 -0.000058073 -0.001197293 8 1 -0.000563290 -0.001065280 -0.000063996 9 1 0.000546924 0.001247109 -0.000075806 10 6 0.003113005 -0.001565934 -0.003172756 11 6 -0.000304854 0.003928172 -0.000284509 12 1 -0.000834945 -0.000140730 0.001549775 13 6 0.004070321 -0.001338679 -0.003795869 14 1 -0.000160599 0.000190028 0.000008756 15 1 -0.002782541 0.000442348 0.000876568 16 1 0.000078453 0.000588831 -0.000585617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070321 RMS 0.001680593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010187551 RMS 0.002314127 Search for a saddle point. Step number 13 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.11851 0.01225 0.01409 0.01816 0.02332 Eigenvalues --- 0.02377 0.02415 0.02701 0.03092 0.03173 Eigenvalues --- 0.04484 0.04807 0.05205 0.06021 0.09274 Eigenvalues --- 0.10591 0.11366 0.12269 0.12302 0.12367 Eigenvalues --- 0.12493 0.14005 0.15443 0.15712 0.19178 Eigenvalues --- 0.20694 0.23558 0.29695 0.36853 0.37462 Eigenvalues --- 0.38614 0.39202 0.39287 0.40196 0.40262 Eigenvalues --- 0.40315 0.40380 0.40612 0.48153 0.50192 Eigenvalues --- 0.53313 0.586541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18605 -0.01105 -0.00192 -0.52037 0.12982 R6 R7 R8 R9 R10 1 -0.17082 0.00124 -0.11565 0.12619 0.00782 R11 R12 R13 R14 R15 1 0.00374 0.57529 -0.05423 0.12052 -0.11697 R16 R17 R18 R19 R20 1 -0.04372 -0.00264 0.17274 -0.01313 -0.17422 R21 R22 R23 A1 A2 1 -0.00072 0.01290 0.00168 0.00636 -0.06637 A3 A4 A5 A6 A7 1 -0.04864 0.05611 -0.04642 -0.00191 0.04122 A8 A9 A10 A11 A12 1 0.02549 0.02367 -0.04571 -0.05073 0.00845 A13 A14 A15 A16 A17 1 -0.02288 -0.01726 0.02917 0.00647 0.05362 A18 D1 D2 D3 D4 1 0.04107 0.11042 0.13360 -0.10111 -0.07792 D5 D6 D7 D8 D9 1 0.11867 -0.05689 0.10435 -0.07121 -0.01797 D10 D11 D12 D13 D14 1 -0.04598 0.15920 0.13119 0.09705 -0.10721 D15 D16 1 0.13437 -0.06989 RFO step: Lambda0=1.278839901D-05 Lambda=-6.98406936D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01719248 RMS(Int)= 0.00010261 Iteration 2 RMS(Cart)= 0.00009139 RMS(Int)= 0.00003104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62970 -0.00116 0.00000 -0.00344 -0.00342 2.62628 R2 2.02772 0.00190 0.00000 0.00270 0.00268 2.03040 R3 2.03377 -0.00004 0.00000 -0.00032 -0.00032 2.03345 R4 3.78535 0.00571 0.00000 0.02859 0.02865 3.81401 R5 4.52869 -0.00403 0.00000 -0.01028 -0.01034 4.51834 R6 2.62497 0.00025 0.00000 0.00026 0.00026 2.62523 R7 2.03341 -0.00017 0.00000 -0.00028 -0.00028 2.03313 R8 5.24322 0.00211 0.00000 0.00765 0.00761 5.25083 R9 5.25734 -0.00220 0.00000 -0.01045 -0.01045 5.24689 R10 2.02737 0.00216 0.00000 0.00244 0.00246 2.02984 R11 2.03397 -0.00002 0.00000 -0.00058 -0.00058 2.03339 R12 3.79254 0.01019 0.00000 0.02649 0.02648 3.81902 R13 4.52496 -0.00369 0.00000 -0.00251 -0.00243 4.52253 R14 4.52058 -0.00022 0.00000 -0.00186 -0.00180 4.51878 R15 5.25272 -0.00235 0.00000 -0.00205 -0.00210 5.25062 R16 4.51733 -0.00202 0.00000 0.00324 0.00320 4.52053 R17 2.03382 0.00012 0.00000 -0.00040 -0.00040 2.03342 R18 2.62948 -0.00069 0.00000 -0.00317 -0.00315 2.62633 R19 2.02722 0.00281 0.00000 0.00313 0.00318 2.03040 R20 2.62530 -0.00070 0.00000 -0.00025 -0.00025 2.62504 R21 2.03322 -0.00018 0.00000 -0.00009 -0.00009 2.03313 R22 2.02305 0.00549 0.00000 0.00667 0.00663 2.02968 R23 2.03407 -0.00019 0.00000 -0.00069 -0.00069 2.03337 A1 2.07551 0.00028 0.00000 -0.00116 -0.00113 2.07437 A2 2.07452 -0.00056 0.00000 0.00215 0.00214 2.07666 A3 1.98366 -0.00035 0.00000 0.00218 0.00216 1.98581 A4 2.10526 -0.00111 0.00000 -0.00214 -0.00212 2.10313 A5 2.06016 0.00070 0.00000 0.00253 0.00251 2.06268 A6 2.06211 0.00016 0.00000 0.00060 0.00059 2.06270 A7 2.08232 -0.00160 0.00000 -0.00700 -0.00702 2.07530 A8 2.07695 -0.00064 0.00000 0.00030 0.00030 2.07725 A9 1.98141 0.00092 0.00000 0.00500 0.00500 1.98641 A10 2.07420 0.00000 0.00000 0.00233 0.00233 2.07653 A11 1.97967 0.00166 0.00000 0.00667 0.00667 1.98633 A12 2.08236 -0.00306 0.00000 -0.00885 -0.00888 2.07348 A13 2.10342 -0.00168 0.00000 -0.00010 -0.00009 2.10333 A14 2.06206 0.00019 0.00000 0.00044 0.00045 2.06250 A15 2.06201 0.00109 0.00000 0.00078 0.00076 2.06277 A16 2.08191 -0.00172 0.00000 -0.00696 -0.00696 2.07495 A17 2.07895 -0.00093 0.00000 -0.00223 -0.00226 2.07669 A18 1.98376 0.00032 0.00000 0.00259 0.00255 1.98632 D1 0.63260 0.00177 0.00000 -0.00421 -0.00421 0.62839 D2 -2.86760 0.00104 0.00000 -0.00100 -0.00101 -2.86861 D3 -3.10448 0.00054 0.00000 0.00221 0.00222 -3.10226 D4 -0.32150 -0.00019 0.00000 0.00542 0.00542 -0.31607 D5 -0.62740 -0.00138 0.00000 0.00271 0.00267 -0.62473 D6 3.09764 0.00077 0.00000 0.00422 0.00421 3.10185 D7 2.87319 -0.00076 0.00000 -0.00089 -0.00091 2.87227 D8 0.31504 0.00140 0.00000 0.00062 0.00063 0.31567 D9 -3.10059 -0.00093 0.00000 -0.00294 -0.00293 -3.10352 D10 -0.31774 -0.00193 0.00000 0.00073 0.00072 -0.31702 D11 0.63322 0.00105 0.00000 -0.00542 -0.00534 0.62788 D12 -2.86712 0.00005 0.00000 -0.00176 -0.00169 -2.86881 D13 -0.62304 -0.00432 0.00000 -0.00335 -0.00330 -0.62633 D14 3.09387 -0.00002 0.00000 0.00828 0.00827 3.10214 D15 2.87730 -0.00314 0.00000 -0.00695 -0.00689 2.87041 D16 0.31102 0.00116 0.00000 0.00468 0.00468 0.31570 Item Value Threshold Converged? Maximum Force 0.010188 0.000450 NO RMS Force 0.002314 0.000300 NO Maximum Displacement 0.050911 0.001800 NO RMS Displacement 0.017173 0.001200 NO Predicted change in Energy=-3.436240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102991 -0.005679 -0.094412 2 6 0 0.072894 -0.074725 1.293315 3 6 0 1.240193 0.072142 2.032066 4 1 0 0.951089 -0.410315 -0.615399 5 1 0 -0.820620 -0.086166 -0.640631 6 1 0 -0.867023 0.090674 1.790032 7 1 0 2.157397 -0.324390 1.638006 8 1 0 1.184045 0.051464 3.106426 9 1 0 0.607706 1.958842 -1.480947 10 6 0 0.549418 1.937683 -0.406697 11 6 0 1.715979 2.086443 0.333937 12 1 0 -0.367472 2.337208 -0.014124 13 6 0 1.684157 2.019026 1.721048 14 1 0 2.656686 1.921521 -0.161445 15 1 0 0.834713 2.421516 2.240710 16 1 0 2.606954 2.100825 2.268372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389769 0.000000 3 C 2.412714 1.389211 0.000000 4 H 1.074443 2.127684 2.706551 0.000000 5 H 1.076053 2.130409 3.378656 1.801294 0.000000 6 H 2.121636 1.075885 2.121151 3.056570 2.437529 7 H 2.706183 2.127509 1.074144 2.557419 3.757328 8 H 3.378950 2.130247 1.076025 3.757591 4.251830 9 H 2.456941 3.481085 4.037442 2.545583 2.632167 10 C 2.018285 2.677107 3.147217 2.391233 2.455136 11 C 2.676226 2.879372 2.677205 2.778507 3.479130 12 H 2.391004 2.778622 3.449928 3.106287 2.543736 13 C 3.145696 2.676362 2.020938 3.449358 4.035252 14 H 3.199992 3.574536 3.199711 2.924483 4.043771 15 H 3.446662 2.776534 2.393220 4.023701 4.163017 16 H 4.036079 3.479254 2.457525 4.166995 4.999348 6 7 8 9 10 6 H 0.000000 7 H 3.056551 0.000000 8 H 2.437480 1.801371 0.000000 9 H 4.045267 4.164439 5.001425 0.000000 10 C 3.200526 3.447228 4.037648 1.076039 0.000000 11 C 3.574242 2.776250 3.480056 2.130342 1.389796 12 H 2.924286 4.023506 4.167692 1.801584 1.074440 13 C 3.198721 2.392164 2.457780 3.378630 2.412787 14 H 4.424567 2.920861 4.042866 2.437375 2.121553 15 H 2.920931 3.106886 2.547281 3.757170 2.706334 16 H 4.042033 2.545806 2.631897 4.251417 3.378766 11 12 13 14 15 11 C 0.000000 12 H 2.127157 0.000000 13 C 1.389112 2.705779 0.000000 14 H 1.075887 3.056147 2.121108 0.000000 15 H 2.127131 2.556683 1.074059 3.056130 0.000000 16 H 2.129808 3.756710 1.076016 2.436931 1.801235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967573 1.213071 -0.255733 2 6 0 -1.412768 0.009291 0.277348 3 6 0 -0.985804 -1.199574 -0.257681 4 1 0 -0.814754 1.285265 -1.316800 5 1 0 -1.284853 2.134472 0.200604 6 1 0 -1.804840 0.011339 1.279248 7 1 0 -0.830562 -1.272105 -1.318069 8 1 0 -1.316199 -2.117241 0.196804 9 1 0 1.316538 2.116579 -0.200331 10 6 0 0.984843 1.200041 0.255517 11 6 0 1.412621 -0.010205 -0.277252 12 1 0 0.832718 1.273615 1.316585 13 6 0 0.968260 -1.212688 0.257734 14 1 0 1.805083 -0.013820 -1.278997 15 1 0 0.813369 -1.282994 1.318238 16 1 0 1.286029 -2.134727 -0.196883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898883 4.0345114 2.4714811 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 231.7532419036 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) = -231.619322246 A.U. after 13 cycles Convg = 0.6881D-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 0.000179524 0.000141942 -0.000249033 2 6 0.000193234 0.000137354 0.000128212 3 6 -0.000378164 -0.000285452 -0.000077045 4 1 -0.000073264 0.000045549 0.000082076 5 1 0.000007107 -0.000052102 0.000041646 6 1 0.000024775 -0.000004009 -0.000008676 7 1 0.000033441 -0.000008118 -0.000057449 8 1 -0.000016138 0.000042638 -0.000025674 9 1 -0.000025702 -0.000065739 0.000024347 10 6 -0.000198613 -0.000063877 0.000322937 11 6 0.000073083 -0.000155614 0.000101716 12 1 0.000057155 -0.000049567 -0.000093891 13 6 0.000291187 0.000447988 -0.000298477 14 1 -0.000008649 -0.000011602 0.000022642 15 1 -0.000152765 -0.000076057 0.000071812 16 1 -0.000006209 -0.000043333 0.000014857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447988 RMS 0.000148858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000376723 RMS 0.000106192 Search for a saddle point. Step number 14 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 Eigenvalues --- -0.11637 0.01228 0.01351 0.01691 0.01840 Eigenvalues --- 0.02332 0.02385 0.02621 0.03088 0.03219 Eigenvalues --- 0.04497 0.05032 0.05365 0.06139 0.09442 Eigenvalues --- 0.10598 0.11417 0.12279 0.12315 0.12409 Eigenvalues --- 0.12507 0.14025 0.15484 0.15732 0.19287 Eigenvalues --- 0.20793 0.23624 0.29803 0.36933 0.37634 Eigenvalues --- 0.38807 0.39202 0.39291 0.40207 0.40272 Eigenvalues --- 0.40311 0.40379 0.40627 0.48186 0.50309 Eigenvalues --- 0.53306 0.585731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18081 -0.01036 -0.00261 -0.50275 0.11788 R6 R7 R8 R9 R10 1 -0.17187 0.00120 -0.12309 0.08465 0.00576 R11 R12 R13 R14 R15 1 0.00265 0.61303 -0.00493 0.10498 -0.13954 R16 R17 R18 R19 R20 1 0.00696 -0.00335 0.16799 -0.01316 -0.17578 R21 R22 R23 A1 A2 1 -0.00072 0.01197 0.00005 0.00287 -0.05657 A3 A4 A5 A6 A7 1 -0.03958 0.05527 -0.03991 0.00035 0.04479 A8 A9 A10 A11 A12 1 0.02942 0.02994 -0.03999 -0.03954 -0.00134 A13 A14 A15 A16 A17 1 -0.02126 -0.01389 0.03316 -0.00196 0.05343 A18 D1 D2 D3 D4 1 0.05010 0.07366 0.12245 -0.10921 -0.06041 D5 D6 D7 D8 D9 1 0.14939 -0.05181 0.10861 -0.09260 -0.03293 D10 D11 D12 D13 D14 1 -0.03236 0.12698 0.12755 0.12170 -0.08053 D15 D16 1 0.13048 -0.07175 RFO step: Lambda0=2.519303214D-06 Lambda=-2.21062963D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118784 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62628 0.00008 0.00000 -0.00079 -0.00079 2.62550 R2 2.03040 -0.00012 0.00000 -0.00032 -0.00032 2.03008 R3 2.03345 -0.00002 0.00000 -0.00005 -0.00005 2.03340 R4 3.81401 -0.00027 0.00000 0.00331 0.00331 3.81732 R5 4.51834 0.00014 0.00000 -0.00092 -0.00092 4.51742 R6 2.62523 -0.00038 0.00000 0.00017 0.00017 2.62540 R7 2.03313 -0.00003 0.00000 -0.00007 -0.00007 2.03305 R8 5.25083 -0.00022 0.00000 -0.00209 -0.00209 5.24875 R9 5.24689 0.00015 0.00000 -0.00162 -0.00162 5.24526 R10 2.02984 0.00005 0.00000 0.00010 0.00010 2.02994 R11 2.03339 -0.00003 0.00000 -0.00011 -0.00011 2.03328 R12 3.81902 0.00019 0.00000 -0.00203 -0.00203 3.81699 R13 4.52253 -0.00004 0.00000 -0.00240 -0.00240 4.52013 R14 4.51878 0.00001 0.00000 -0.00094 -0.00094 4.51784 R15 5.25062 -0.00001 0.00000 -0.00125 -0.00125 5.24937 R16 4.52053 0.00001 0.00000 0.00184 0.00184 4.52237 R17 2.03342 -0.00003 0.00000 0.00000 0.00000 2.03341 R18 2.62633 0.00003 0.00000 -0.00081 -0.00081 2.62552 R19 2.03040 -0.00012 0.00000 -0.00023 -0.00023 2.03017 R20 2.62504 -0.00023 0.00000 0.00042 0.00042 2.62546 R21 2.03313 -0.00002 0.00000 -0.00007 -0.00007 2.03306 R22 2.02968 0.00010 0.00000 0.00030 0.00030 2.02998 R23 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03335 A1 2.07437 -0.00002 0.00000 0.00032 0.00032 2.07470 A2 2.07666 -0.00005 0.00000 0.00028 0.00028 2.07694 A3 1.98581 0.00003 0.00000 0.00073 0.00073 1.98654 A4 2.10313 -0.00001 0.00000 -0.00026 -0.00026 2.10287 A5 2.06268 0.00001 0.00000 0.00020 0.00020 2.06288 A6 2.06270 0.00001 0.00000 0.00007 0.00007 2.06277 A7 2.07530 -0.00003 0.00000 -0.00094 -0.00094 2.07436 A8 2.07725 0.00001 0.00000 -0.00033 -0.00033 2.07692 A9 1.98641 0.00004 0.00000 -0.00012 -0.00012 1.98630 A10 2.07653 -0.00003 0.00000 0.00063 0.00063 2.07716 A11 1.98633 -0.00012 0.00000 -0.00004 -0.00004 1.98629 A12 2.07348 0.00018 0.00000 0.00154 0.00154 2.07503 A13 2.10333 -0.00007 0.00000 -0.00028 -0.00028 2.10305 A14 2.06250 0.00008 0.00000 0.00058 0.00058 2.06308 A15 2.06277 -0.00001 0.00000 -0.00018 -0.00018 2.06259 A16 2.07495 0.00000 0.00000 0.00025 0.00025 2.07519 A17 2.07669 0.00008 0.00000 0.00051 0.00051 2.07720 A18 1.98632 0.00004 0.00000 0.00003 0.00003 1.98635 D1 0.62839 -0.00001 0.00000 -0.00220 -0.00220 0.62620 D2 -2.86861 0.00001 0.00000 -0.00214 -0.00214 -2.87075 D3 -3.10226 -0.00006 0.00000 0.00047 0.00047 -3.10179 D4 -0.31607 -0.00004 0.00000 0.00053 0.00053 -0.31555 D5 -0.62473 0.00003 0.00000 -0.00156 -0.00156 -0.62629 D6 3.10185 -0.00002 0.00000 0.00104 0.00104 3.10289 D7 2.87227 0.00001 0.00000 -0.00164 -0.00163 2.87064 D8 0.31567 -0.00004 0.00000 0.00096 0.00096 0.31663 D9 -3.10352 0.00009 0.00000 0.00144 0.00144 -3.10208 D10 -0.31702 0.00008 0.00000 0.00176 0.00176 -0.31526 D11 0.62788 0.00007 0.00000 -0.00244 -0.00244 0.62543 D12 -2.86881 0.00006 0.00000 -0.00212 -0.00212 -2.87093 D13 -0.62633 0.00021 0.00000 0.00199 0.00199 -0.62434 D14 3.10214 -0.00002 0.00000 0.00055 0.00055 3.10269 D15 2.87041 0.00021 0.00000 0.00152 0.00152 2.87193 D16 0.31570 -0.00003 0.00000 0.00007 0.00007 0.31577 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.003068 0.001800 NO RMS Displacement 0.001188 0.001200 YES Predicted change in Energy= 1.545640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102162 -0.006375 -0.094206 2 6 0 0.072762 -0.074411 1.293169 3 6 0 1.240656 0.073250 2.030991 4 1 0 0.950744 -0.409242 -0.615425 5 1 0 -0.821577 -0.086947 -0.640146 6 1 0 -0.866825 0.091089 1.790392 7 1 0 2.156932 -0.325028 1.636382 8 1 0 1.185088 0.052361 3.105319 9 1 0 0.608230 1.957809 -1.480721 10 6 0 0.550276 1.938431 -0.406421 11 6 0 1.716496 2.086448 0.334095 12 1 0 -0.367476 2.336196 -0.014410 13 6 0 1.684046 2.019380 1.721430 14 1 0 2.657419 1.921080 -0.160645 15 1 0 0.833837 2.420990 2.240854 16 1 0 2.606338 2.101039 2.269599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389353 0.000000 3 C 2.412254 1.389303 0.000000 4 H 1.074273 2.127368 2.705617 0.000000 5 H 1.076029 2.130190 3.378379 1.801558 0.000000 6 H 2.121354 1.075846 2.121246 3.056443 2.437470 7 H 2.705282 2.127056 1.074199 2.555898 3.756432 8 H 3.378333 2.130077 1.075967 3.756585 4.251426 9 H 2.456939 3.480102 4.035301 2.543419 2.632858 10 C 2.020038 2.677341 3.145871 2.390737 2.457390 11 C 2.677577 2.879408 2.675602 2.777846 3.480604 12 H 2.390516 2.777516 3.448287 3.104247 2.543497 13 C 3.146835 2.676490 2.019863 3.449177 4.036310 14 H 3.201380 3.574354 3.197650 2.924032 4.045431 15 H 3.446731 2.775674 2.391951 4.022712 4.162969 16 H 4.037284 3.479224 2.456410 4.167236 5.000450 6 7 8 9 10 6 H 0.000000 7 H 3.056138 0.000000 8 H 2.437392 1.801299 0.000000 9 H 4.044825 4.162470 4.999526 0.000000 10 C 3.201068 3.446394 4.036405 1.076037 0.000000 11 C 3.574326 2.775816 3.478446 2.130342 1.389367 12 H 2.923554 4.022420 4.166422 1.801457 1.074318 13 C 3.198438 2.393137 2.456272 3.378601 2.412413 14 H 4.424445 2.919725 4.040593 2.437853 2.121499 15 H 2.919522 3.107504 2.545797 3.757068 2.705797 16 H 4.041336 2.547299 2.629727 4.251805 3.378596 11 12 13 14 15 11 C 0.000000 12 H 2.127620 0.000000 13 C 1.389334 2.705967 0.000000 14 H 1.075849 3.056746 2.121161 0.000000 15 H 2.127613 2.556670 1.074219 3.056560 0.000000 16 H 2.130307 3.757069 1.076002 2.437433 1.801375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982410 1.202338 0.255414 2 6 0 1.412775 -0.006476 -0.277367 3 6 0 0.970944 -1.209888 0.258122 4 1 0 0.828501 1.276254 1.316032 5 1 0 1.310326 2.119882 -0.201119 6 1 0 1.804855 -0.009532 -1.279220 7 1 0 0.816545 -1.279614 1.318878 8 1 0 1.290928 -2.131496 -0.195697 9 1 0 -1.291635 2.130937 0.200899 10 6 0 -0.971932 1.210427 -0.255506 11 6 0 -1.412649 0.005413 0.277458 12 1 0 -0.817122 1.283154 -1.316121 13 6 0 -0.981811 -1.201964 -0.258142 14 1 0 -1.804779 0.005645 1.279299 15 1 0 -0.826578 -1.273497 -1.318677 16 1 0 -1.309463 -2.120828 0.195854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908530 4.0342322 2.4717773 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 231.7643848050 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) = -231.619321444 A.U. after 15 cycles Convg = 0.1171D-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 0.000127357 -0.000160782 0.000023014 2 6 -0.000022568 0.000147470 -0.000142665 3 6 -0.000049997 -0.000084970 0.000125190 4 1 -0.000040547 -0.000063798 0.000024150 5 1 0.000033099 0.000025932 -0.000005370 6 1 -0.000009378 -0.000005260 -0.000003598 7 1 0.000072555 0.000077013 -0.000019503 8 1 -0.000006485 -0.000014071 0.000035052 9 1 0.000016112 -0.000001413 0.000034476 10 6 -0.000105436 0.000108441 0.000066973 11 6 -0.000154457 -0.000009697 -0.000039374 12 1 0.000102409 0.000083494 -0.000008409 13 6 0.000057822 -0.000170255 -0.000004671 14 1 -0.000016856 0.000010204 -0.000023192 15 1 -0.000014138 0.000034218 -0.000036029 16 1 0.000010507 0.000023475 -0.000026043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170255 RMS 0.000070858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263052 RMS 0.000075906 Search for a saddle point. Step number 15 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Eigenvalues --- -0.10592 -0.00859 0.01204 0.01483 0.01849 Eigenvalues --- 0.02331 0.02407 0.02814 0.03118 0.03943 Eigenvalues --- 0.04610 0.05287 0.05505 0.06421 0.09536 Eigenvalues --- 0.10756 0.11432 0.12279 0.12332 0.12440 Eigenvalues --- 0.12667 0.14027 0.15442 0.15732 0.19392 Eigenvalues --- 0.20900 0.23915 0.30063 0.37451 0.37769 Eigenvalues --- 0.38755 0.39202 0.39299 0.40211 0.40287 Eigenvalues --- 0.40331 0.40406 0.40700 0.48215 0.50447 Eigenvalues --- 0.53197 0.589621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18250 -0.00395 -0.00107 -0.48612 0.06901 R6 R7 R8 R9 R10 1 -0.18215 -0.00019 -0.12278 0.06285 -0.00222 R11 R12 R13 R14 R15 1 -0.00158 0.63191 0.02021 0.03933 -0.12660 R16 R17 R18 R19 R20 1 0.07545 -0.00080 0.17140 -0.00168 -0.17882 R21 R22 R23 A1 A2 1 -0.00130 0.00968 0.00005 -0.00699 -0.05668 A3 A4 A5 A6 A7 1 -0.02462 0.04251 -0.03388 0.00896 0.03588 A8 A9 A10 A11 A12 1 0.03143 0.03103 -0.02968 -0.04051 0.00761 A13 A14 A15 A16 A17 1 -0.03037 -0.00051 0.03378 0.01532 0.06578 A18 D1 D2 D3 D4 1 0.04777 0.05243 0.10898 -0.11730 -0.06075 D5 D6 D7 D8 D9 1 0.14494 -0.04487 0.09692 -0.09290 -0.02982 D10 D11 D12 D13 D14 1 -0.01370 0.09818 0.11430 0.17184 -0.08035 D15 D16 1 0.16252 -0.08966 RFO step: Lambda0=1.565968014D-07 Lambda=-8.58905063D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.05592249 RMS(Int)= 0.00148807 Iteration 2 RMS(Cart)= 0.00156016 RMS(Int)= 0.00049230 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00049230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62550 -0.00002 0.00000 -0.00913 -0.00903 2.61647 R2 2.03008 -0.00011 0.00000 -0.00896 -0.00879 2.02130 R3 2.03340 -0.00003 0.00000 -0.00247 -0.00247 2.03093 R4 3.81732 -0.00009 0.00000 0.07501 0.07531 3.89263 R5 4.51742 0.00016 0.00000 0.04917 0.04937 4.56679 R6 2.62540 0.00012 0.00000 0.00087 0.00083 2.62624 R7 2.03305 0.00001 0.00000 0.00002 0.00002 2.03308 R8 5.24875 -0.00007 0.00000 -0.09829 -0.09850 5.15025 R9 5.24526 -0.00005 0.00000 -0.06908 -0.06908 5.17619 R10 2.02994 0.00007 0.00000 0.00662 0.00647 2.03641 R11 2.03328 0.00004 0.00000 0.00053 0.00053 2.03381 R12 3.81699 0.00014 0.00000 0.03857 0.03848 3.85547 R13 4.52013 -0.00004 0.00000 -0.05070 -0.05080 4.46933 R14 4.51784 0.00026 0.00000 0.06245 0.06221 4.58004 R15 5.24937 -0.00020 0.00000 -0.12384 -0.12400 5.12537 R16 4.52237 -0.00006 0.00000 0.04368 0.04395 4.56632 R17 2.03341 -0.00003 0.00000 -0.00224 -0.00224 2.03117 R18 2.62552 -0.00008 0.00000 -0.00790 -0.00780 2.61773 R19 2.03017 -0.00013 0.00000 -0.01222 -0.01228 2.01789 R20 2.62546 -0.00002 0.00000 -0.00068 -0.00068 2.62478 R21 2.03306 -0.00001 0.00000 -0.00074 -0.00074 2.03232 R22 2.02998 0.00004 0.00000 0.00431 0.00436 2.03434 R23 2.03335 0.00000 0.00000 -0.00201 -0.00201 2.03134 A1 2.07470 0.00010 0.00000 0.01263 0.01125 2.08595 A2 2.07694 -0.00001 0.00000 0.02119 0.01986 2.09681 A3 1.98654 -0.00007 0.00000 0.01377 0.01228 1.99883 A4 2.10287 0.00014 0.00000 0.00739 0.00709 2.10997 A5 2.06288 -0.00006 0.00000 0.00687 0.00655 2.06943 A6 2.06277 -0.00007 0.00000 0.00047 0.00004 2.06281 A7 2.07436 0.00005 0.00000 -0.00750 -0.00739 2.06697 A8 2.07692 -0.00002 0.00000 -0.00186 -0.00188 2.07504 A9 1.98630 -0.00001 0.00000 0.00527 0.00524 1.99154 A10 2.07716 -0.00002 0.00000 0.01276 0.01133 2.08849 A11 1.98629 0.00002 0.00000 0.01565 0.01405 2.00035 A12 2.07503 -0.00002 0.00000 0.02063 0.01938 2.09440 A13 2.10305 0.00004 0.00000 0.00263 0.00241 2.10546 A14 2.06308 -0.00006 0.00000 0.00392 0.00356 2.06664 A15 2.06259 0.00001 0.00000 0.00741 0.00707 2.06966 A16 2.07519 -0.00007 0.00000 -0.01992 -0.01996 2.05523 A17 2.07720 -0.00003 0.00000 0.00787 0.00788 2.08508 A18 1.98635 0.00003 0.00000 0.01819 0.01820 2.00455 D1 0.62620 0.00003 0.00000 -0.10392 -0.10393 0.52227 D2 -2.87075 0.00003 0.00000 -0.05770 -0.05765 -2.92840 D3 -3.10179 0.00003 0.00000 -0.01226 -0.01200 -3.11378 D4 -0.31555 0.00004 0.00000 0.03396 0.03429 -0.28126 D5 -0.62629 0.00005 0.00000 0.02165 0.02181 -0.60448 D6 3.10289 0.00001 0.00000 0.02740 0.02736 3.13024 D7 2.87064 0.00004 0.00000 -0.02584 -0.02559 2.84504 D8 0.31663 0.00000 0.00000 -0.02008 -0.02005 0.29658 D9 -3.10208 0.00001 0.00000 0.00249 0.00282 -3.09926 D10 -0.31526 -0.00002 0.00000 0.04781 0.04810 -0.26716 D11 0.62543 0.00005 0.00000 -0.09259 -0.09286 0.53258 D12 -2.87093 0.00002 0.00000 -0.04727 -0.04758 -2.91851 D13 -0.62434 -0.00012 0.00000 0.06987 0.06981 -0.55453 D14 3.10269 0.00000 0.00000 0.05265 0.05267 -3.12782 D15 2.87193 -0.00008 0.00000 0.02525 0.02516 2.89709 D16 0.31577 0.00005 0.00000 0.00803 0.00802 0.32379 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.132407 0.001800 NO RMS Displacement 0.055649 0.001200 NO Predicted change in Energy=-4.259032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140336 -0.027051 -0.095531 2 6 0 0.071693 -0.053725 1.287085 3 6 0 1.219890 0.065419 2.060930 4 1 0 1.019212 -0.388355 -0.586583 5 1 0 -0.757870 -0.094505 -0.681796 6 1 0 -0.879366 0.121622 1.758480 7 1 0 2.134693 -0.368240 1.691674 8 1 0 1.128100 0.051139 3.133160 9 1 0 0.538163 1.987533 -1.466245 10 6 0 0.521200 1.975554 -0.391597 11 6 0 1.709141 2.075236 0.313920 12 1 0 -0.388829 2.326886 0.042744 13 6 0 1.715751 2.011541 1.701416 14 1 0 2.632416 1.912438 -0.213025 15 1 0 0.857695 2.396817 2.225073 16 1 0 2.646883 2.103761 2.230551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384576 0.000000 3 C 2.413361 1.389744 0.000000 4 H 1.069624 2.126123 2.693604 0.000000 5 H 1.074723 2.136897 3.385212 1.803727 0.000000 6 H 2.121144 1.075860 2.121677 3.060064 2.452839 7 H 2.699625 2.125695 1.077624 2.536761 3.751695 8 H 3.377312 2.129550 1.076246 3.747198 4.258167 9 H 2.468942 3.459068 4.074339 2.578771 2.574868 10 C 2.059888 2.671704 3.186168 2.423655 2.450588 11 C 2.654885 2.856705 2.707540 2.712230 3.432983 12 H 2.416641 2.725394 3.431513 3.122685 2.554268 13 C 3.141148 2.672062 2.040224 3.388157 4.029135 14 H 3.160045 3.559976 3.252318 2.834717 3.967569 15 H 3.431465 2.739120 2.365068 3.960894 4.155314 16 H 4.029119 3.489481 2.493976 4.098317 4.990640 6 7 8 9 10 6 H 0.000000 7 H 3.054338 0.000000 8 H 2.434057 1.807481 0.000000 9 H 3.986210 4.251003 5.025154 0.000000 10 C 3.165673 3.526577 4.061478 1.074849 0.000000 11 C 3.550174 2.837231 3.518904 2.132574 1.385242 12 H 2.836824 4.043617 4.126835 1.803198 1.067819 13 C 3.210870 2.416395 2.497678 3.379551 2.410176 14 H 4.407547 3.012822 4.113922 2.441740 2.119694 15 H 2.900277 3.092051 2.529811 3.727660 2.671639 16 H 4.072611 2.581379 2.708258 4.257524 3.377962 11 12 13 14 15 11 C 0.000000 12 H 2.130338 0.000000 13 C 1.388973 2.698127 0.000000 14 H 1.075459 3.060246 2.124896 0.000000 15 H 2.116809 2.514215 1.076529 3.054273 0.000000 16 H 2.133928 3.748577 1.074940 2.451098 1.813037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709171 -1.368928 0.297355 2 6 0 -1.361824 -0.299351 -0.291796 3 6 0 -1.236674 0.984944 0.224261 4 1 0 -0.516580 -1.354084 1.349392 5 1 0 -0.793855 -2.352768 -0.126813 6 1 0 -1.724886 -0.409409 -1.298547 7 1 0 -1.146989 1.102420 1.291702 8 1 0 -1.749713 1.794410 -0.265495 9 1 0 1.712165 -1.825327 0.140804 10 6 0 1.223822 -0.971979 -0.293501 11 6 0 1.375354 0.275188 0.290029 12 1 0 1.037893 -1.051854 -1.341970 13 6 0 0.713432 1.382529 -0.224654 14 1 0 1.764547 0.327788 1.291215 15 1 0 0.533252 1.410551 -1.285627 16 1 0 0.854535 2.343855 0.235170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5869649 4.0088008 2.4709349 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 231.6001100124 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) = -231.618087611 A.U. after 14 cycles Convg = 0.2331D-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 -0.005771207 0.003954791 0.004680654 2 6 -0.002534396 -0.007874818 -0.002221634 3 6 0.004792248 0.002664943 -0.004548056 4 1 0.001913620 -0.001637838 -0.001180030 5 1 -0.000808603 -0.002156007 0.000829305 6 1 -0.000180851 0.000416071 -0.000756867 7 1 -0.001589794 0.001255822 0.001385433 8 1 0.000723333 0.001517978 -0.000472018 9 1 0.000253819 0.001376059 -0.000358377 10 6 0.009679011 -0.005907368 -0.001181277 11 6 -0.000830205 0.006056949 -0.002543759 12 1 -0.002763342 0.002355779 0.001670041 13 6 -0.006467890 -0.004089413 0.003579224 14 1 -0.000050888 0.000074220 -0.000183746 15 1 0.003923740 0.002840882 0.000614233 16 1 -0.000288595 -0.000848052 0.000686875 ------------------------------------------------------------------- Cartesian Forces: Max 0.009679011 RMS 0.003249905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007877601 RMS 0.002852506 Search for a saddle point. Step number 16 out of a maximum of 67 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 --- -0.11599 0.00389 0.01313 0.01676 0.01888 Eigenvalues --- 0.02340 0.02459 0.02962 0.03168 0.03987 Eigenvalues --- 0.04745 0.05345 0.05556 0.07119 0.09669 Eigenvalues --- 0.11547 0.11770 0.12317 0.12448 0.12504 Eigenvalues --- 0.12887 0.14223 0.15783 0.15941 0.19568 Eigenvalues --- 0.20946 0.25004 0.29958 0.37413 0.37912 Eigenvalues --- 0.39191 0.39252 0.39387 0.40226 0.40304 Eigenvalues --- 0.40342 0.40428 0.40812 0.48237 0.50442 Eigenvalues --- 0.53339 0.591021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.19200 0.00228 -0.00135 0.58360 0.05971 R6 R7 R8 R9 R10 1 0.17649 0.00025 0.08711 -0.01696 0.01070 R11 R12 R13 R14 R15 1 0.00201 -0.51602 0.01036 0.08840 0.05790 R16 R17 R18 R19 R20 1 0.02090 -0.00170 -0.18147 -0.00196 0.17013 R21 R22 R23 A1 A2 1 0.00073 -0.00525 -0.00163 0.00689 0.06585 A3 A4 A5 A6 A7 1 0.03274 -0.03408 0.03704 -0.00483 -0.04101 A8 A9 A10 A11 A12 1 -0.03121 -0.02984 0.03647 0.05041 0.00084 A13 A14 A15 A16 A17 1 0.02946 0.00267 -0.02326 -0.02827 -0.05389 A18 D1 D2 D3 D4 1 -0.03170 -0.14616 -0.15358 0.10236 0.09494 D5 D6 D7 D8 D9 1 -0.12965 0.06283 -0.12949 0.06298 0.03308 D10 D11 D12 D13 D14 1 0.06107 -0.18185 -0.15386 -0.10237 0.12034 D15 D16 1 -0.13493 0.08778 RFO step: Lambda0=6.331561403D-04 Lambda=-2.86775004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04873248 RMS(Int)= 0.00115252 Iteration 2 RMS(Cart)= 0.00131174 RMS(Int)= 0.00039508 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00039508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61647 -0.00510 0.00000 0.00724 0.00730 2.62377 R2 2.02130 0.00475 0.00000 0.00909 0.00921 2.03051 R3 2.03093 0.00036 0.00000 0.00204 0.00204 2.03297 R4 3.89263 0.00615 0.00000 -0.06182 -0.06168 3.83095 R5 4.56679 -0.00247 0.00000 -0.03595 -0.03576 4.53103 R6 2.62624 0.00029 0.00000 -0.00203 -0.00204 2.62420 R7 2.03308 -0.00010 0.00000 -0.00010 -0.00010 2.03298 R8 5.15025 0.00258 0.00000 0.08696 0.08683 5.23707 R9 5.17619 0.00304 0.00000 0.06732 0.06730 5.24348 R10 2.03641 -0.00166 0.00000 -0.00598 -0.00607 2.03034 R11 2.03381 -0.00055 0.00000 -0.00059 -0.00059 2.03323 R12 3.85547 -0.00788 0.00000 -0.02050 -0.02052 3.83494 R13 4.46933 0.00249 0.00000 0.05317 0.05309 4.52242 R14 4.58004 -0.00740 0.00000 -0.05462 -0.05483 4.52522 R15 5.12537 0.00748 0.00000 0.10832 0.10826 5.23363 R16 4.56632 -0.00123 0.00000 -0.03496 -0.03480 4.53152 R17 2.03117 0.00038 0.00000 0.00172 0.00172 2.03289 R18 2.61773 -0.00522 0.00000 0.00600 0.00606 2.62379 R19 2.01789 0.00449 0.00000 0.01241 0.01234 2.03023 R20 2.62478 0.00221 0.00000 -0.00072 -0.00071 2.62407 R21 2.03232 0.00004 0.00000 0.00058 0.00058 2.03290 R22 2.03434 -0.00386 0.00000 -0.00487 -0.00482 2.02952 R23 2.03134 0.00002 0.00000 0.00178 0.00178 2.03313 A1 2.08595 -0.00412 0.00000 -0.01114 -0.01222 2.07373 A2 2.09681 -0.00012 0.00000 -0.01671 -0.01771 2.07909 A3 1.99883 0.00274 0.00000 -0.00720 -0.00838 1.99045 A4 2.10997 -0.00458 0.00000 -0.00644 -0.00666 2.10331 A5 2.06943 0.00105 0.00000 -0.00560 -0.00579 2.06364 A6 2.06281 0.00322 0.00000 0.00180 0.00153 2.06434 A7 2.06697 0.00033 0.00000 0.00932 0.00934 2.07631 A8 2.07504 0.00105 0.00000 0.00413 0.00406 2.07910 A9 1.99154 -0.00077 0.00000 -0.00396 -0.00403 1.98751 A10 2.08849 0.00025 0.00000 -0.00777 -0.00892 2.07957 A11 2.00035 0.00112 0.00000 -0.00956 -0.01092 1.98943 A12 2.09440 -0.00246 0.00000 -0.01977 -0.02078 2.07363 A13 2.10546 -0.00204 0.00000 -0.00337 -0.00352 2.10194 A14 2.06664 0.00078 0.00000 -0.00197 -0.00223 2.06441 A15 2.06966 0.00127 0.00000 -0.00485 -0.00509 2.06457 A16 2.05523 0.00194 0.00000 0.02017 0.02014 2.07538 A17 2.08508 0.00057 0.00000 -0.00512 -0.00511 2.07997 A18 2.00455 -0.00129 0.00000 -0.01605 -0.01604 1.98851 D1 0.52227 0.00057 0.00000 0.08590 0.08580 0.60807 D2 -2.92840 0.00003 0.00000 0.04866 0.04862 -2.87977 D3 -3.11378 -0.00208 0.00000 0.00432 0.00455 -3.10923 D4 -0.28126 -0.00262 0.00000 -0.03293 -0.03263 -0.31389 D5 -0.60448 -0.00108 0.00000 -0.01252 -0.01242 -0.61690 D6 3.13024 -0.00191 0.00000 -0.02819 -0.02824 3.10200 D7 2.84504 -0.00017 0.00000 0.02586 0.02603 2.87108 D8 0.29658 -0.00101 0.00000 0.01019 0.01021 0.30679 D9 -3.09926 -0.00153 0.00000 -0.00755 -0.00723 -3.10649 D10 -0.26716 -0.00128 0.00000 -0.04542 -0.04512 -0.31228 D11 0.53258 0.00064 0.00000 0.08009 0.07976 0.61234 D12 -2.91851 0.00089 0.00000 0.04222 0.04188 -2.87663 D13 -0.55453 0.00097 0.00000 -0.05588 -0.05594 -0.61046 D14 -3.12782 -0.00089 0.00000 -0.04902 -0.04900 3.10636 D15 2.89709 0.00080 0.00000 -0.01844 -0.01854 2.87854 D16 0.32379 -0.00106 0.00000 -0.01159 -0.01161 0.31218 Item Value Threshold Converged? Maximum Force 0.007878 0.000450 NO RMS Force 0.002853 0.000300 NO Maximum Displacement 0.115030 0.001800 NO RMS Displacement 0.049277 0.001200 NO Predicted change in Energy=-1.205049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104631 -0.010839 -0.094953 2 6 0 0.070541 -0.073035 1.291672 3 6 0 1.236304 0.069448 2.032674 4 1 0 0.960342 -0.406780 -0.610259 5 1 0 -0.815830 -0.093993 -0.645581 6 1 0 -0.870752 0.092351 1.785610 7 1 0 2.154024 -0.328417 1.640437 8 1 0 1.179065 0.054326 3.106981 9 1 0 0.599035 1.962348 -1.477947 10 6 0 0.548231 1.943061 -0.403561 11 6 0 1.717553 2.085207 0.331472 12 1 0 -0.366718 2.338274 -0.002437 13 6 0 1.688520 2.022656 1.718357 14 1 0 2.656279 1.918738 -0.166876 15 1 0 0.836969 2.420080 2.238300 16 1 0 2.610914 2.102644 2.266368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388438 0.000000 3 C 2.411209 1.388665 0.000000 4 H 1.074500 2.126140 2.699638 0.000000 5 H 1.075804 2.130502 3.378019 1.803848 0.000000 6 H 2.120976 1.075807 2.121615 3.056506 2.438940 7 H 2.704153 2.127853 1.074410 2.548853 3.755112 8 H 3.378022 2.130820 1.075937 3.752110 4.252449 9 H 2.459791 3.477481 4.039015 2.548763 2.631200 10 C 2.027250 2.677059 3.149462 2.394642 2.463498 11 C 2.678949 2.879695 2.681226 2.769518 3.481606 12 H 2.397720 2.771340 3.443680 3.108997 2.555633 13 C 3.151491 2.681760 2.029363 3.443088 4.042298 14 H 3.199898 3.574992 3.205343 2.912187 4.041756 15 H 3.448152 2.774732 2.393162 4.015053 4.167622 16 H 4.040310 3.483836 2.465371 4.158916 5.004721 6 7 8 9 10 6 H 0.000000 7 H 3.057351 0.000000 8 H 2.439102 1.802162 0.000000 9 H 4.038312 4.170122 4.999854 0.000000 10 C 3.198610 3.451971 4.035985 1.075759 0.000000 11 C 3.575656 2.780194 3.481077 2.130769 1.388450 12 H 2.914675 4.020500 4.156242 1.803088 1.074349 13 C 3.206318 2.397980 2.462142 3.377421 2.410213 14 H 4.425816 2.927174 4.046768 2.439890 2.121433 15 H 2.922253 3.105851 2.543311 3.751882 2.700064 16 H 4.049001 2.551587 2.636746 4.252909 3.377669 11 12 13 14 15 11 C 0.000000 12 H 2.125965 0.000000 13 C 1.388598 2.699028 0.000000 14 H 1.075765 3.056397 2.121664 0.000000 15 H 2.126866 2.544888 1.073977 3.057140 0.000000 16 H 2.131248 3.750906 1.075884 2.440606 1.802342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990592 -1.197094 0.259534 2 6 0 -1.412035 0.010828 -0.279973 3 6 0 -0.971242 1.214033 0.255179 4 1 0 -0.829958 -1.262737 1.319929 5 1 0 -1.322043 -2.115924 -0.191293 6 1 0 -1.803616 0.011730 -1.281983 7 1 0 -0.816661 1.286078 1.315967 8 1 0 -1.282577 2.136325 -0.203174 9 1 0 1.281079 -2.138075 0.191434 10 6 0 0.968919 -1.212812 -0.259900 11 6 0 1.412487 -0.013229 0.280506 12 1 0 0.810989 -1.275777 -1.320712 13 6 0 0.992867 1.197277 -0.255030 14 1 0 1.803140 -0.019254 1.282815 15 1 0 0.834140 1.268999 -1.314788 16 1 0 1.323087 2.114618 0.199905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934605 4.0199175 2.4688633 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 231.6662363239 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) = -231.619300218 A.U. after 14 cycles Convg = 0.3434D-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 0.000546828 0.000964688 -0.000215359 2 6 0.000243280 -0.000786577 0.000523743 3 6 0.000226581 0.000537075 0.000059433 4 1 -0.000531422 -0.000238632 -0.000082130 5 1 0.000064780 0.000024302 -0.000111659 6 1 0.000035707 0.000079091 0.000033304 7 1 -0.000227419 0.000040360 0.000031122 8 1 -0.000076571 -0.000145217 -0.000042839 9 1 -0.000008802 0.000194586 -0.000063134 10 6 -0.000482779 -0.000884801 -0.000188870 11 6 0.000141208 0.000643347 0.000440623 12 1 0.000065883 0.000025174 -0.000341798 13 6 -0.000109243 -0.000789318 -0.000047969 14 1 0.000021725 -0.000000990 0.000026617 15 1 0.000102890 0.000432103 0.000022625 16 1 -0.000012646 -0.000095190 -0.000043710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964688 RMS 0.000345125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000525045 RMS 0.000216039 Search for a saddle point. Step number 17 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.11447 0.01235 0.01293 0.01663 0.01872 Eigenvalues --- 0.02340 0.02442 0.02965 0.03134 0.03954 Eigenvalues --- 0.04737 0.05322 0.05579 0.06822 0.09619 Eigenvalues --- 0.11460 0.11764 0.12289 0.12437 0.12482 Eigenvalues --- 0.12905 0.14286 0.15724 0.15880 0.19562 Eigenvalues --- 0.20983 0.25663 0.29826 0.37527 0.37779 Eigenvalues --- 0.39195 0.39265 0.39393 0.40227 0.40318 Eigenvalues --- 0.40349 0.40423 0.40865 0.48211 0.50342 Eigenvalues --- 0.53357 0.591491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.19011 -0.00234 0.00109 -0.55636 -0.02829 R6 R7 R8 R9 R10 1 -0.17929 -0.00035 -0.04798 0.06436 -0.01209 R11 R12 R13 R14 R15 1 -0.00283 0.55661 0.04887 -0.05546 -0.03615 R16 R17 R18 R19 R20 1 0.01763 0.00181 0.17923 0.00476 -0.17357 R21 R22 R23 A1 A2 1 -0.00049 0.00596 0.00112 -0.01143 -0.07057 A3 A4 A5 A6 A7 1 -0.03856 0.03722 -0.03746 0.00513 0.04071 A8 A9 A10 A11 A12 1 0.03070 0.03058 -0.04068 -0.05344 -0.00702 A13 A14 A15 A16 A17 1 -0.02568 -0.00549 0.02337 0.02994 0.05512 A18 D1 D2 D3 D4 1 0.03212 0.13406 0.15044 -0.10372 -0.08734 D5 D6 D7 D8 D9 1 0.13558 -0.06501 0.12745 -0.07314 -0.03769 D10 D11 D12 D13 D14 1 -0.05796 0.16816 0.14789 0.10585 -0.12439 D15 D16 1 0.13175 -0.09849 RFO step: Lambda0=4.431043955D-07 Lambda=-5.70658328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00710784 RMS(Int)= 0.00003769 Iteration 2 RMS(Cart)= 0.00003751 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62377 0.00035 0.00000 0.00229 0.00229 2.62606 R2 2.03051 -0.00038 0.00000 -0.00094 -0.00093 2.02958 R3 2.03297 0.00000 0.00000 0.00042 0.00042 2.03339 R4 3.83095 -0.00047 0.00000 -0.01296 -0.01295 3.81800 R5 4.53103 -0.00034 0.00000 -0.01288 -0.01286 4.51817 R6 2.62420 -0.00004 0.00000 0.00118 0.00117 2.62537 R7 2.03298 0.00000 0.00000 0.00010 0.00010 2.03308 R8 5.23707 0.00051 0.00000 0.01399 0.01398 5.25106 R9 5.24348 -0.00022 0.00000 0.00824 0.00824 5.25172 R10 2.03034 -0.00022 0.00000 -0.00058 -0.00059 2.02975 R11 2.03323 -0.00004 0.00000 0.00006 0.00006 2.03329 R12 3.83494 -0.00023 0.00000 -0.01871 -0.01872 3.81622 R13 4.52242 0.00015 0.00000 0.00308 0.00307 4.52549 R14 4.52522 0.00016 0.00000 -0.00273 -0.00275 4.52247 R15 5.23363 -0.00001 0.00000 0.01539 0.01538 5.24901 R16 4.53152 0.00000 0.00000 -0.00825 -0.00822 4.52330 R17 2.03289 0.00007 0.00000 0.00063 0.00063 2.03352 R18 2.62379 0.00051 0.00000 0.00228 0.00229 2.62608 R19 2.03023 -0.00013 0.00000 -0.00045 -0.00046 2.02976 R20 2.62407 -0.00004 0.00000 0.00130 0.00130 2.62537 R21 2.03290 0.00001 0.00000 0.00024 0.00024 2.03314 R22 2.02952 0.00007 0.00000 0.00065 0.00066 2.03018 R23 2.03313 -0.00004 0.00000 0.00014 0.00014 2.03326 A1 2.07373 0.00028 0.00000 0.00174 0.00171 2.07544 A2 2.07909 0.00000 0.00000 -0.00215 -0.00217 2.07693 A3 1.99045 -0.00031 0.00000 -0.00542 -0.00544 1.98501 A4 2.10331 0.00024 0.00000 0.00015 0.00014 2.10345 A5 2.06364 -0.00005 0.00000 -0.00097 -0.00098 2.06265 A6 2.06434 -0.00023 0.00000 -0.00215 -0.00217 2.06217 A7 2.07631 -0.00007 0.00000 -0.00226 -0.00227 2.07404 A8 2.07910 -0.00012 0.00000 -0.00285 -0.00287 2.07623 A9 1.98751 0.00009 0.00000 -0.00089 -0.00092 1.98659 A10 2.07957 -0.00008 0.00000 -0.00346 -0.00347 2.07610 A11 1.98943 -0.00006 0.00000 -0.00349 -0.00350 1.98593 A12 2.07363 0.00007 0.00000 0.00290 0.00290 2.07653 A13 2.10194 0.00039 0.00000 0.00298 0.00297 2.10491 A14 2.06441 -0.00024 0.00000 -0.00292 -0.00293 2.06148 A15 2.06457 -0.00017 0.00000 -0.00237 -0.00238 2.06219 A16 2.07538 0.00000 0.00000 -0.00080 -0.00083 2.07455 A17 2.07997 -0.00010 0.00000 -0.00357 -0.00360 2.07637 A18 1.98851 -0.00007 0.00000 -0.00234 -0.00237 1.98614 D1 0.60807 0.00031 0.00000 0.01948 0.01950 0.62757 D2 -2.87977 0.00014 0.00000 0.00949 0.00951 -2.87027 D3 -3.10923 0.00017 0.00000 0.00684 0.00685 -3.10239 D4 -0.31389 0.00000 0.00000 -0.00315 -0.00315 -0.31703 D5 -0.61690 -0.00011 0.00000 -0.01085 -0.01082 -0.62772 D6 3.10200 0.00007 0.00000 0.00064 0.00064 3.10264 D7 2.87108 0.00003 0.00000 -0.00108 -0.00106 2.87001 D8 0.30679 0.00021 0.00000 0.01041 0.01040 0.31719 D9 -3.10649 -0.00009 0.00000 0.00314 0.00315 -3.10334 D10 -0.31228 -0.00023 0.00000 -0.00475 -0.00475 -0.31703 D11 0.61234 0.00005 0.00000 0.01181 0.01180 0.62414 D12 -2.87663 -0.00010 0.00000 0.00392 0.00391 -2.87272 D13 -0.61046 -0.00053 0.00000 -0.01855 -0.01855 -0.62901 D14 3.10636 -0.00018 0.00000 -0.00521 -0.00522 3.10115 D15 2.87854 -0.00037 0.00000 -0.01055 -0.01055 2.86799 D16 0.31218 -0.00002 0.00000 0.00279 0.00279 0.31497 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.025702 0.001800 NO RMS Displacement 0.007116 0.001200 NO Predicted change in Energy=-2.840697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104248 -0.006242 -0.094256 2 6 0 0.073839 -0.074502 1.293384 3 6 0 1.240785 0.072842 2.032738 4 1 0 0.952044 -0.409938 -0.615571 5 1 0 -0.819048 -0.087209 -0.640881 6 1 0 -0.866037 0.091863 1.789796 7 1 0 2.157022 -0.326693 1.639595 8 1 0 1.183072 0.051833 3.106953 9 1 0 0.607763 1.961591 -1.481468 10 6 0 0.548347 1.939736 -0.407240 11 6 0 1.714543 2.086474 0.334116 12 1 0 -0.370232 2.335811 -0.016038 13 6 0 1.684005 2.018305 1.721391 14 1 0 2.654803 1.920427 -0.161748 15 1 0 0.836295 2.423924 2.242003 16 1 0 2.607658 2.097847 2.267484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389651 0.000000 3 C 2.412897 1.389286 0.000000 4 H 1.074010 2.127879 2.707394 0.000000 5 H 1.076025 2.130444 3.378870 1.800434 0.000000 6 H 2.121492 1.075858 2.120868 3.056634 2.437717 7 H 2.706069 2.126761 1.074095 2.558256 3.756982 8 H 3.378605 2.129645 1.075969 3.758163 4.251361 9 H 2.459726 3.482894 4.039521 2.548030 2.634380 10 C 2.020400 2.678514 3.149326 2.393186 2.456189 11 C 2.675073 2.877833 2.676654 2.777658 3.477729 12 H 2.390913 2.778740 3.451650 3.105960 2.542222 13 C 3.144996 2.675008 2.019457 3.448698 4.034698 14 H 3.197177 3.571908 3.198247 2.921633 4.040769 15 H 3.449596 2.779092 2.394785 4.026152 4.166170 16 H 4.033866 3.476810 2.454403 4.164378 4.997536 6 7 8 9 10 6 H 0.000000 7 H 3.055591 0.000000 8 H 2.436258 1.801388 0.000000 9 H 4.045879 4.168630 5.003175 0.000000 10 C 3.200325 3.451676 4.039382 1.076092 0.000000 11 C 3.571676 2.779107 3.480065 2.130000 1.389660 12 H 2.922698 4.027042 4.169219 1.801111 1.074105 13 C 3.196650 2.393627 2.457179 3.379322 2.413910 14 H 4.421367 2.922699 4.042529 2.435924 2.120801 15 H 2.922488 3.110163 2.548570 3.759018 2.708476 16 H 4.039643 2.544742 2.630652 4.251209 3.379336 11 12 13 14 15 11 C 0.000000 12 H 2.128630 0.000000 13 C 1.389284 2.709125 0.000000 14 H 1.075891 3.056896 2.120906 0.000000 15 H 2.127258 2.561684 1.074327 3.055897 0.000000 16 H 2.129717 3.760177 1.075955 2.436159 1.801306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949383 1.226994 -0.256401 2 6 0 -1.411802 0.030372 0.277822 3 6 0 -1.003617 -1.185294 -0.256646 4 1 0 -0.795598 1.297105 -1.317029 5 1 0 -1.252405 2.153398 0.199431 6 1 0 -1.802017 0.038705 1.280385 7 1 0 -0.853642 -1.260493 -1.317558 8 1 0 -1.348441 -2.096879 0.199226 9 1 0 1.350790 2.096683 -0.200720 10 6 0 1.004518 1.185950 0.256046 11 6 0 1.411302 -0.031078 -0.277364 12 1 0 0.851122 1.264154 1.316261 13 6 0 0.949010 -1.227322 0.256861 14 1 0 1.801798 -0.040090 -1.279848 15 1 0 0.797120 -1.296960 1.318114 16 1 0 1.251102 -2.153358 -0.200170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876423 4.0357805 2.4714208 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 231.7472314712 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) = -231.619317225 A.U. after 12 cycles Convg = 0.9198D-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 -0.000350515 -0.000256132 0.000202472 2 6 -0.000247831 0.000128500 -0.000492695 3 6 -0.000269891 0.000048246 -0.000066101 4 1 0.000273179 0.000028981 0.000017563 5 1 -0.000062781 -0.000001311 0.000080598 6 1 -0.000035698 -0.000038673 -0.000041256 7 1 0.000206053 0.000147812 -0.000047917 8 1 0.000061809 0.000065339 0.000035728 9 1 -0.000030290 -0.000198514 0.000059654 10 6 0.000474119 -0.000036030 0.000421874 11 6 -0.000122357 0.000061214 -0.000427498 12 1 0.000023141 0.000156394 0.000166361 13 6 0.000097051 -0.000002068 0.000059370 14 1 0.000005199 0.000034858 0.000002563 15 1 -0.000067729 -0.000276752 0.000029267 16 1 0.000046540 0.000138138 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492695 RMS 0.000183479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000567533 RMS 0.000211749 Search for a saddle point. Step number 18 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.10889 -0.00421 0.01300 0.01726 0.01906 Eigenvalues --- 0.02341 0.02449 0.03078 0.03224 0.03900 Eigenvalues --- 0.04645 0.05332 0.05704 0.08448 0.09749 Eigenvalues --- 0.11440 0.11950 0.12432 0.12506 0.12736 Eigenvalues --- 0.12938 0.14535 0.15706 0.16016 0.19849 Eigenvalues --- 0.21160 0.28443 0.29804 0.37627 0.37862 Eigenvalues --- 0.39210 0.39289 0.39569 0.40230 0.40334 Eigenvalues --- 0.40395 0.40439 0.41296 0.48321 0.50904 Eigenvalues --- 0.53574 0.592811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.19155 -0.00603 0.00034 -0.54112 -0.06469 R6 R7 R8 R9 R10 1 -0.18096 -0.00061 -0.02580 -0.01926 -0.02051 R11 R12 R13 R14 R15 1 -0.00391 0.55255 0.03762 -0.06902 -0.04638 R16 R17 R18 R19 R20 1 0.03578 0.00267 0.18790 0.00656 -0.17436 R21 R22 R23 A1 A2 1 -0.00046 0.00051 -0.00075 -0.00944 -0.07841 A3 A4 A5 A6 A7 1 -0.03510 0.03812 -0.03855 0.00801 0.04213 A8 A9 A10 A11 A12 1 0.03804 0.03490 -0.05060 -0.04298 -0.01124 A13 A14 A15 A16 A17 1 -0.01211 -0.01753 0.02528 0.03725 0.06822 A18 D1 D2 D3 D4 1 0.02801 0.12261 0.14758 -0.11344 -0.08847 D5 D6 D7 D8 D9 1 0.15040 -0.07054 0.13472 -0.08622 -0.05846 D10 D11 D12 D13 D14 1 -0.06703 0.14792 0.13936 0.12252 -0.12992 D15 D16 1 0.13958 -0.11286 RFO step: Lambda0=1.806347402D-07 Lambda=-4.21051418D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03608298 RMS(Int)= 0.00374984 Iteration 2 RMS(Cart)= 0.00646063 RMS(Int)= 0.00012400 Iteration 3 RMS(Cart)= 0.00002125 RMS(Int)= 0.00012257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62606 -0.00033 0.00000 -0.00090 -0.00087 2.62519 R2 2.02958 0.00033 0.00000 0.00690 0.00700 2.03659 R3 2.03339 0.00001 0.00000 0.00053 0.00053 2.03392 R4 3.81800 0.00023 0.00000 0.01601 0.01613 3.83414 R5 4.51817 0.00021 0.00000 0.03394 0.03422 4.55239 R6 2.62537 0.00001 0.00000 -0.00296 -0.00291 2.62246 R7 2.03308 0.00001 0.00000 0.00018 0.00018 2.03325 R8 5.25106 -0.00043 0.00000 -0.01471 -0.01494 5.23611 R9 5.25172 0.00036 0.00000 0.22859 0.22832 5.48005 R10 2.02975 0.00027 0.00000 0.00373 0.00381 2.03356 R11 2.03329 0.00003 0.00000 -0.00031 -0.00031 2.03298 R12 3.81622 0.00011 0.00000 0.06232 0.06246 3.87868 R13 4.52549 -0.00024 0.00000 0.13552 0.13576 4.66125 R14 4.52247 -0.00039 0.00000 0.03145 0.03126 4.55373 R15 5.24901 0.00027 0.00000 0.01155 0.01156 5.26057 R16 4.52330 -0.00024 0.00000 0.04203 0.04188 4.56518 R17 2.03352 -0.00007 0.00000 -0.00062 -0.00062 2.03290 R18 2.62608 -0.00057 0.00000 -0.00470 -0.00461 2.62146 R19 2.02976 0.00011 0.00000 0.00470 0.00462 2.03438 R20 2.62537 0.00002 0.00000 -0.00429 -0.00420 2.62116 R21 2.03314 0.00000 0.00000 0.00019 0.00019 2.03332 R22 2.03018 -0.00001 0.00000 0.00346 0.00341 2.03360 R23 2.03326 0.00005 0.00000 0.00073 0.00073 2.03399 A1 2.07544 -0.00032 0.00000 -0.00473 -0.00482 2.07062 A2 2.07693 0.00001 0.00000 0.00385 0.00386 2.08079 A3 1.98501 0.00025 0.00000 -0.00155 -0.00154 1.98347 A4 2.10345 -0.00028 0.00000 -0.00066 -0.00078 2.10267 A5 2.06265 0.00007 0.00000 -0.00087 -0.00087 2.06179 A6 2.06217 0.00020 0.00000 -0.00227 -0.00227 2.05991 A7 2.07404 0.00004 0.00000 -0.00314 -0.00328 2.07077 A8 2.07623 0.00009 0.00000 -0.00415 -0.00421 2.07203 A9 1.98659 -0.00007 0.00000 -0.00288 -0.00294 1.98365 A10 2.07610 0.00010 0.00000 0.01038 0.01025 2.08636 A11 1.98593 -0.00001 0.00000 0.00010 -0.00004 1.98589 A12 2.07653 -0.00014 0.00000 -0.00037 -0.00027 2.07626 A13 2.10491 -0.00044 0.00000 -0.00048 -0.00026 2.10465 A14 2.06148 0.00031 0.00000 0.00432 0.00420 2.06569 A15 2.06219 0.00012 0.00000 -0.00559 -0.00569 2.05650 A16 2.07455 -0.00002 0.00000 0.00384 0.00377 2.07832 A17 2.07637 0.00001 0.00000 -0.01793 -0.01820 2.05817 A18 1.98614 0.00010 0.00000 -0.00603 -0.00637 1.97977 D1 0.62757 -0.00004 0.00000 0.00758 0.00777 0.63534 D2 -2.87027 -0.00001 0.00000 -0.00475 -0.00469 -2.87495 D3 -3.10239 -0.00007 0.00000 0.00266 0.00272 -3.09967 D4 -0.31703 -0.00003 0.00000 -0.00968 -0.00974 -0.32677 D5 -0.62772 0.00002 0.00000 -0.02727 -0.02742 -0.65514 D6 3.10264 -0.00006 0.00000 -0.00780 -0.00787 3.09477 D7 2.87001 0.00001 0.00000 -0.01521 -0.01525 2.85476 D8 0.31719 -0.00007 0.00000 0.00426 0.00430 0.32149 D9 -3.10334 0.00017 0.00000 0.00288 0.00292 -3.10042 D10 -0.31703 0.00018 0.00000 -0.00371 -0.00369 -0.32071 D11 0.62414 0.00026 0.00000 -0.01571 -0.01572 0.60842 D12 -2.87272 0.00027 0.00000 -0.02229 -0.02233 -2.89505 D13 -0.62901 0.00038 0.00000 -0.06259 -0.06256 -0.69157 D14 3.10115 0.00016 0.00000 -0.02395 -0.02403 3.07712 D15 2.86799 0.00033 0.00000 -0.05797 -0.05794 2.81005 D16 0.31497 0.00012 0.00000 -0.01933 -0.01942 0.29555 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.153186 0.001800 NO RMS Displacement 0.040384 0.001200 NO Predicted change in Energy=-1.912474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112118 -0.019608 -0.108246 2 6 0 0.064366 -0.095413 1.278050 3 6 0 1.217523 0.070326 2.032101 4 1 0 0.976220 -0.413721 -0.617631 5 1 0 -0.800474 -0.112394 -0.671269 6 1 0 -0.883377 0.062264 1.762396 7 1 0 2.141610 -0.334094 1.657232 8 1 0 1.141033 0.049602 3.104983 9 1 0 0.572807 1.951328 -1.459634 10 6 0 0.539215 1.944548 -0.384418 11 6 0 1.714214 2.094758 0.337516 12 1 0 -0.377001 2.335539 0.023787 13 6 0 1.702877 2.040597 1.723472 14 1 0 2.648897 1.915704 -0.164540 15 1 0 0.892796 2.504987 2.258425 16 1 0 2.646282 2.101648 2.238033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389189 0.000000 3 C 2.410621 1.387744 0.000000 4 H 1.077715 2.127536 2.704369 0.000000 5 H 1.076303 2.132624 3.378448 1.802864 0.000000 6 H 2.120617 1.075951 2.118156 3.057645 2.441333 7 H 2.708256 2.125015 1.076113 2.557240 3.758580 8 H 3.374655 2.125541 1.075805 3.754955 4.249209 9 H 2.433736 3.455804 4.018214 2.542669 2.601225 10 C 2.028938 2.674083 3.132471 2.409729 2.471449 11 C 2.689974 2.898871 2.686381 2.783776 3.494686 12 H 2.409022 2.770832 3.421553 3.130664 2.579691 13 C 3.182790 2.728673 2.052507 3.468786 4.078839 14 H 3.191214 3.578471 3.206163 2.903336 4.033375 15 H 3.547417 2.899915 2.466626 4.098477 4.277962 16 H 4.052991 3.523483 2.491993 4.155840 5.024555 6 7 8 9 10 6 H 0.000000 7 H 3.052655 0.000000 8 H 2.429184 1.801211 0.000000 9 H 4.008804 4.171229 4.977467 0.000000 10 C 3.189917 3.453725 4.016083 1.075762 0.000000 11 C 3.592881 2.797077 3.488563 2.133807 1.387219 12 H 2.906364 4.017273 4.125979 1.802857 1.076549 13 C 3.256382 2.415788 2.487630 3.378934 2.409676 14 H 4.430043 2.939011 4.055339 2.447179 2.121305 15 H 3.060674 3.159328 2.609060 3.772651 2.724652 16 H 4.104121 2.554381 2.688544 4.242009 3.367738 11 12 13 14 15 11 C 0.000000 12 H 2.128282 0.000000 13 C 1.387060 2.702187 0.000000 14 H 1.075989 3.060684 2.115453 0.000000 15 H 2.129062 2.575792 1.076134 3.049902 0.000000 16 H 2.116781 3.754708 1.076342 2.409759 1.799392 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 1.198451 -1.001995 -0.263607 2 6 0 1.403515 0.260727 0.277990 3 6 0 0.740111 1.364525 -0.239074 4 1 0 1.056345 -1.090537 -1.328237 5 1 0 1.693345 -1.849735 0.177807 6 1 0 1.788793 0.326310 1.280452 7 1 0 0.587701 1.423264 -1.302719 8 1 0 0.886282 2.321805 0.229545 9 1 0 -0.839154 -2.329725 -0.172094 10 6 0 -0.726485 -1.355990 0.271090 11 6 0 -1.390313 -0.271323 -0.283171 12 1 0 -0.563753 -1.379417 1.335010 13 6 0 -1.222297 1.001930 0.240789 14 1 0 -1.752110 -0.355212 -1.293031 15 1 0 -1.165728 1.124903 1.308376 16 1 0 -1.709616 1.821100 -0.259204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6000304 3.9656799 2.4497316 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 231.1091142804 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) = -231.618506471 A.U. after 14 cycles Convg = 0.3299D-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 0.002680795 -0.000053900 -0.001130260 2 6 0.000065182 0.005019372 0.001403272 3 6 0.001490929 -0.001968567 0.002221911 4 1 -0.001633733 0.001797439 0.000845311 5 1 0.000032423 0.000588600 0.000334216 6 1 -0.000197198 -0.000188436 -0.000206854 7 1 -0.000453722 0.002220150 0.000126559 8 1 0.000369091 0.000536569 0.000266001 9 1 0.000824480 0.001937158 -0.000068370 10 6 -0.003990588 -0.002059670 -0.003271645 11 6 0.000182293 -0.002114342 -0.000296291 12 1 0.001385202 -0.000834235 -0.000383298 13 6 0.001798828 0.002047953 -0.000313719 14 1 -0.000453823 -0.000404817 -0.000704866 15 1 -0.001638117 -0.005411938 -0.000108275 16 1 -0.000462043 -0.001111335 0.001286309 ------------------------------------------------------------------- Cartesian Forces: Max 0.005411938 RMS 0.001741942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005509896 RMS 0.001554678 Search for a saddle point. Step number 19 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.10950 0.00899 0.01226 0.01792 0.01916 Eigenvalues --- 0.02346 0.02459 0.03101 0.03241 0.04054 Eigenvalues --- 0.04636 0.05340 0.05700 0.08630 0.09696 Eigenvalues --- 0.11363 0.11917 0.12432 0.12498 0.12877 Eigenvalues --- 0.13096 0.14551 0.15661 0.16015 0.19903 Eigenvalues --- 0.21223 0.28702 0.29904 0.37594 0.37898 Eigenvalues --- 0.39210 0.39300 0.39579 0.40230 0.40336 Eigenvalues --- 0.40398 0.40446 0.41532 0.48300 0.50960 Eigenvalues --- 0.54059 0.593751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.19263 -0.00505 0.00048 -0.53203 -0.05498 R6 R7 R8 R9 R10 1 -0.18114 -0.00057 -0.02144 0.01221 -0.01934 R11 R12 R13 R14 R15 1 -0.00409 0.56277 0.06672 -0.06145 -0.03640 R16 R17 R18 R19 R20 1 0.03891 0.00262 0.18884 0.00711 -0.17372 R21 R22 R23 A1 A2 1 -0.00038 0.00020 -0.00064 -0.00906 -0.07853 A3 A4 A5 A6 A7 1 -0.03708 0.03858 -0.03895 0.00713 0.04215 A8 A9 A10 A11 A12 1 0.03809 0.03632 -0.04953 -0.04431 -0.00780 A13 A14 A15 A16 A17 1 -0.00817 -0.01852 0.02172 0.04361 0.06716 A18 D1 D2 D3 D4 1 0.03029 0.12819 0.14968 -0.10932 -0.08784 D5 D6 D7 D8 D9 1 0.14406 -0.07143 0.13210 -0.08339 -0.05620 D10 D11 D12 D13 D14 1 -0.06712 0.15301 0.14210 0.11426 -0.13271 D15 D16 1 0.13320 -0.11377 RFO step: Lambda0=1.713298106D-05 Lambda=-1.50684319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03511271 RMS(Int)= 0.00128066 Iteration 2 RMS(Cart)= 0.00153986 RMS(Int)= 0.00010643 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00010642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62519 0.00064 0.00000 -0.00018 -0.00016 2.62503 R2 2.03659 -0.00246 0.00000 -0.00636 -0.00627 2.03031 R3 2.03392 -0.00025 0.00000 -0.00058 -0.00058 2.03334 R4 3.83414 -0.00091 0.00000 -0.01218 -0.01208 3.82205 R5 4.55239 -0.00182 0.00000 -0.02860 -0.02837 4.52402 R6 2.62246 0.00270 0.00000 0.00313 0.00316 2.62562 R7 2.03325 0.00005 0.00000 -0.00017 -0.00017 2.03308 R8 5.23611 0.00223 0.00000 0.00964 0.00945 5.24556 R9 5.48005 -0.00551 0.00000 -0.20821 -0.20841 5.27164 R10 2.03356 -0.00116 0.00000 -0.00336 -0.00330 2.03026 R11 2.03298 0.00023 0.00000 0.00036 0.00036 2.03334 R12 3.87868 0.00052 0.00000 -0.05441 -0.05430 3.82438 R13 4.66125 -0.00173 0.00000 -0.12637 -0.12620 4.53505 R14 4.55373 0.00154 0.00000 -0.02874 -0.02890 4.52482 R15 5.26057 -0.00268 0.00000 -0.01399 -0.01398 5.24660 R16 4.56518 -0.00020 0.00000 -0.03975 -0.03986 4.52532 R17 2.03290 0.00011 0.00000 0.00036 0.00036 2.03325 R18 2.62146 0.00281 0.00000 0.00335 0.00341 2.62488 R19 2.03438 -0.00126 0.00000 -0.00431 -0.00438 2.03000 R20 2.62116 0.00289 0.00000 0.00421 0.00429 2.62545 R21 2.03332 0.00000 0.00000 -0.00021 -0.00021 2.03312 R22 2.03360 0.00170 0.00000 -0.00287 -0.00291 2.03069 R23 2.03399 0.00015 0.00000 -0.00057 -0.00057 2.03342 A1 2.07062 0.00194 0.00000 0.00434 0.00425 2.07488 A2 2.08079 -0.00094 0.00000 -0.00315 -0.00315 2.07764 A3 1.98347 -0.00062 0.00000 0.00310 0.00310 1.98657 A4 2.10267 0.00155 0.00000 0.00064 0.00054 2.10322 A5 2.06179 -0.00078 0.00000 0.00104 0.00103 2.06282 A6 2.05991 -0.00060 0.00000 0.00261 0.00260 2.06251 A7 2.07077 0.00092 0.00000 0.00431 0.00418 2.07495 A8 2.07203 0.00065 0.00000 0.00515 0.00508 2.07711 A9 1.98365 -0.00034 0.00000 0.00246 0.00238 1.98603 A10 2.08636 -0.00115 0.00000 -0.00895 -0.00905 2.07730 A11 1.98589 0.00118 0.00000 0.00144 0.00131 1.98720 A12 2.07626 -0.00089 0.00000 -0.00185 -0.00177 2.07449 A13 2.10465 0.00243 0.00000 -0.00050 -0.00033 2.10432 A14 2.06569 -0.00240 0.00000 -0.00318 -0.00328 2.06241 A15 2.05650 0.00011 0.00000 0.00584 0.00575 2.06225 A16 2.07832 0.00103 0.00000 -0.00216 -0.00228 2.07604 A17 2.05817 0.00152 0.00000 0.01832 0.01804 2.07621 A18 1.97977 -0.00168 0.00000 0.00580 0.00546 1.98524 D1 0.63534 -0.00001 0.00000 -0.01114 -0.01099 0.62435 D2 -2.87495 0.00037 0.00000 0.00230 0.00236 -2.87260 D3 -3.09967 0.00048 0.00000 -0.00235 -0.00230 -3.10197 D4 -0.32677 0.00086 0.00000 0.01109 0.01105 -0.31573 D5 -0.65514 0.00169 0.00000 0.02780 0.02770 -0.62744 D6 3.09477 -0.00034 0.00000 0.00618 0.00612 3.10090 D7 2.85476 0.00135 0.00000 0.01470 0.01468 2.86944 D8 0.32149 -0.00068 0.00000 -0.00692 -0.00690 0.31459 D9 -3.10042 -0.00209 0.00000 -0.00510 -0.00506 -3.10549 D10 -0.32071 -0.00165 0.00000 0.00277 0.00279 -0.31793 D11 0.60842 -0.00084 0.00000 0.01240 0.01238 0.62080 D12 -2.89505 -0.00039 0.00000 0.02027 0.02023 -2.87483 D13 -0.69157 -0.00049 0.00000 0.06029 0.06033 -0.63124 D14 3.07712 -0.00136 0.00000 0.02140 0.02133 3.09844 D15 2.81005 -0.00042 0.00000 0.05427 0.05430 2.86435 D16 0.29555 -0.00130 0.00000 0.01538 0.01530 0.31085 Item Value Threshold Converged? Maximum Force 0.005510 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.141725 0.001800 NO RMS Displacement 0.036107 0.001200 NO Predicted change in Energy=-8.018809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104808 -0.009048 -0.095680 2 6 0 0.071858 -0.076455 1.291397 3 6 0 1.237556 0.072449 2.032650 4 1 0 0.955875 -0.409910 -0.614640 5 1 0 -0.817021 -0.090717 -0.644617 6 1 0 -0.869194 0.088519 1.786046 7 1 0 2.155559 -0.326055 1.641847 8 1 0 1.178798 0.053837 3.106881 9 1 0 0.602991 1.961792 -1.479089 10 6 0 0.547515 1.940093 -0.404788 11 6 0 1.715007 2.086751 0.333348 12 1 0 -0.369334 2.335935 -0.008975 13 6 0 1.686692 2.020963 1.720829 14 1 0 2.654477 1.920086 -0.163778 15 1 0 0.841735 2.429989 2.243799 16 1 0 2.611785 2.097841 2.265028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389105 0.000000 3 C 2.412374 1.389417 0.000000 4 H 1.074396 2.127359 2.705579 0.000000 5 H 1.075998 2.130367 3.378709 1.801651 0.000000 6 H 2.121107 1.075860 2.121196 3.056568 2.437821 7 H 2.706487 2.127657 1.074365 2.556953 3.757597 8 H 3.378432 2.130322 1.075998 3.756923 4.251815 9 H 2.458905 3.480251 4.037896 2.548876 2.631648 10 C 2.022544 2.677640 3.147277 2.394433 2.458387 11 C 2.677532 2.880496 2.678245 2.776379 3.479792 12 H 2.394008 2.775832 3.445823 3.108485 2.548157 13 C 3.150080 2.681653 2.023774 3.449298 4.040187 14 H 3.197969 3.574022 3.200894 2.918460 4.040524 15 H 3.459064 2.789631 2.399844 4.030971 4.177126 16 H 4.036936 3.482348 2.458600 4.162132 5.001253 6 7 8 9 10 6 H 0.000000 7 H 3.056435 0.000000 8 H 2.437228 1.801306 0.000000 9 H 4.041978 4.169527 5.000297 0.000000 10 C 3.199241 3.451079 4.035876 1.075952 0.000000 11 C 3.575103 2.779908 3.480336 2.130053 1.389025 12 H 2.919390 4.023244 4.160918 1.801842 1.074231 13 C 3.204863 2.394696 2.459406 3.378962 2.412988 14 H 4.424106 2.924783 4.044468 2.437289 2.120795 15 H 2.935864 3.111954 2.550416 3.759801 2.709534 16 H 4.047717 2.543967 2.634410 4.251139 3.378463 11 12 13 14 15 11 C 0.000000 12 H 2.126913 0.000000 13 C 1.389328 2.705305 0.000000 14 H 1.075879 3.056195 2.120973 0.000000 15 H 2.128436 2.559399 1.074594 3.056544 0.000000 16 H 2.129724 3.756974 1.076039 2.435677 1.801069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995003 -1.192551 -0.257843 2 6 0 1.413731 0.018716 0.277984 3 6 0 0.961477 1.219588 -0.254795 4 1 0 0.840879 -1.265133 -1.318646 5 1 0 1.330738 -2.108462 0.196206 6 1 0 1.804983 0.022989 1.280171 7 1 0 0.808094 1.291608 -1.315713 8 1 0 1.271220 2.142931 0.202663 9 1 0 -1.271400 -2.144234 -0.195157 10 6 0 -0.960404 -1.219369 0.258249 11 6 0 -1.412275 -0.020471 -0.278264 12 1 0 -0.803971 -1.286474 1.318908 13 6 0 -0.996868 1.193341 0.254963 14 1 0 -1.801994 -0.027708 -1.281051 15 1 0 -0.851467 1.272483 1.316729 16 1 0 -1.331066 2.106472 -0.205866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891794 4.0268841 2.4688213 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 231.6704727384 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) = -231.619314961 A.U. after 14 cycles Convg = 0.5326D-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 0.000088554 0.000059761 -0.000158314 2 6 0.000183749 0.000423556 0.000199723 3 6 -0.000049415 0.000136642 0.000087443 4 1 -0.000080250 0.000098091 0.000044736 5 1 0.000000314 -0.000018738 0.000035678 6 1 -0.000007343 -0.000012770 -0.000019309 7 1 -0.000051389 0.000173097 -0.000055863 8 1 -0.000033179 -0.000029072 -0.000005279 9 1 -0.000024376 -0.000057850 -0.000004738 10 6 -0.000040722 -0.000047563 0.000082313 11 6 0.000101566 -0.000029649 0.000101785 12 1 -0.000032830 0.000000872 -0.000055825 13 6 0.000041466 -0.000137669 -0.000016733 14 1 -0.000010780 -0.000033796 -0.000009115 15 1 -0.000094670 -0.000581851 -0.000193363 16 1 0.000009305 0.000056939 -0.000033138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581851 RMS 0.000131363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000330716 RMS 0.000071820 Search for a saddle point. Step number 20 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.11071 0.00969 0.01258 0.01765 0.01918 Eigenvalues --- 0.02349 0.02461 0.03143 0.03256 0.04009 Eigenvalues --- 0.04634 0.05362 0.05746 0.08680 0.09815 Eigenvalues --- 0.11465 0.11991 0.12440 0.12530 0.12904 Eigenvalues --- 0.13276 0.14581 0.15703 0.16107 0.19912 Eigenvalues --- 0.21282 0.28831 0.29946 0.37682 0.37880 Eigenvalues --- 0.39212 0.39295 0.39608 0.40233 0.40335 Eigenvalues --- 0.40400 0.40452 0.41635 0.48331 0.50938 Eigenvalues --- 0.54131 0.594551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.19024 -0.00584 0.00046 -0.53814 -0.06210 R6 R7 R8 R9 R10 1 -0.18071 -0.00073 -0.02767 0.00909 -0.02059 R11 R12 R13 R14 R15 1 -0.00423 0.55984 0.06853 -0.07298 -0.04503 R16 R17 R18 R19 R20 1 0.05056 0.00256 0.18573 0.00630 -0.17355 R21 R22 R23 A1 A2 1 -0.00046 0.00239 -0.00061 -0.00892 -0.07503 A3 A4 A5 A6 A7 1 -0.03450 0.03752 -0.03682 0.00702 0.04347 A8 A9 A10 A11 A12 1 0.03701 0.03393 -0.04847 -0.04335 -0.01249 A13 A14 A15 A16 A17 1 -0.01193 -0.01537 0.02376 0.03838 0.06625 A18 D1 D2 D3 D4 1 0.02721 0.11858 0.14383 -0.11043 -0.08517 D5 D6 D7 D8 D9 1 0.14906 -0.07155 0.13252 -0.08808 -0.06166 D10 D11 D12 D13 D14 1 -0.06802 0.14412 0.13776 0.11721 -0.13259 D15 D16 1 0.13132 -0.11849 RFO step: Lambda0=1.279456239D-07 Lambda=-1.99693255D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591919 RMS(Int)= 0.00002008 Iteration 2 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62503 0.00007 0.00000 0.00048 0.00049 2.62551 R2 2.03031 -0.00008 0.00000 -0.00034 -0.00034 2.02997 R3 2.03334 -0.00002 0.00000 -0.00002 -0.00002 2.03332 R4 3.82205 -0.00010 0.00000 -0.00512 -0.00512 3.81694 R5 4.52402 -0.00002 0.00000 -0.00446 -0.00446 4.51956 R6 2.62562 -0.00007 0.00000 -0.00042 -0.00042 2.62520 R7 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R8 5.24556 -0.00001 0.00000 0.00367 0.00366 5.24923 R9 5.27164 -0.00033 0.00000 -0.03077 -0.03077 5.24087 R10 2.03026 -0.00002 0.00000 -0.00010 -0.00010 2.03015 R11 2.03334 0.00000 0.00000 -0.00004 -0.00004 2.03330 R12 3.82438 -0.00001 0.00000 -0.00857 -0.00857 3.81581 R13 4.53505 -0.00019 0.00000 -0.01702 -0.01701 4.51804 R14 4.52482 -0.00006 0.00000 -0.00553 -0.00554 4.51929 R15 5.24660 -0.00003 0.00000 0.00212 0.00212 5.24872 R16 4.52532 -0.00013 0.00000 -0.00617 -0.00618 4.51914 R17 2.03325 0.00000 0.00000 0.00014 0.00014 2.03339 R18 2.62488 0.00006 0.00000 0.00057 0.00057 2.62545 R19 2.03000 0.00002 0.00000 0.00022 0.00022 2.03022 R20 2.62545 -0.00011 0.00000 -0.00039 -0.00039 2.62506 R21 2.03312 0.00000 0.00000 -0.00009 -0.00009 2.03302 R22 2.03069 -0.00004 0.00000 -0.00102 -0.00102 2.02967 R23 2.03342 0.00000 0.00000 -0.00015 -0.00015 2.03327 A1 2.07488 0.00002 0.00000 -0.00028 -0.00028 2.07460 A2 2.07764 -0.00006 0.00000 -0.00107 -0.00107 2.07657 A3 1.98657 0.00001 0.00000 0.00005 0.00005 1.98662 A4 2.10322 0.00009 0.00000 0.00024 0.00024 2.10345 A5 2.06282 -0.00005 0.00000 -0.00014 -0.00014 2.06268 A6 2.06251 -0.00002 0.00000 0.00034 0.00034 2.06285 A7 2.07495 -0.00004 0.00000 -0.00091 -0.00092 2.07403 A8 2.07711 -0.00002 0.00000 -0.00029 -0.00029 2.07681 A9 1.98603 0.00006 0.00000 0.00106 0.00106 1.98709 A10 2.07730 0.00002 0.00000 0.00036 0.00036 2.07767 A11 1.98720 -0.00006 0.00000 -0.00124 -0.00124 1.98595 A12 2.07449 0.00007 0.00000 0.00111 0.00112 2.07561 A13 2.10432 -0.00005 0.00000 -0.00209 -0.00209 2.10223 A14 2.06241 0.00003 0.00000 0.00098 0.00098 2.06339 A15 2.06225 0.00002 0.00000 0.00072 0.00072 2.06298 A16 2.07604 -0.00004 0.00000 -0.00246 -0.00245 2.07359 A17 2.07621 -0.00003 0.00000 0.00023 0.00023 2.07643 A18 1.98524 0.00006 0.00000 0.00187 0.00187 1.98711 D1 0.62435 0.00000 0.00000 0.00141 0.00141 0.62576 D2 -2.87260 0.00005 0.00000 0.00287 0.00287 -2.86973 D3 -3.10197 -0.00004 0.00000 -0.00096 -0.00096 -3.10293 D4 -0.31573 0.00001 0.00000 0.00050 0.00050 -0.31523 D5 -0.62744 0.00007 0.00000 0.00320 0.00320 -0.62424 D6 3.10090 0.00006 0.00000 0.00312 0.00312 3.10402 D7 2.86944 0.00002 0.00000 0.00184 0.00184 2.87128 D8 0.31459 0.00001 0.00000 0.00176 0.00176 0.31635 D9 -3.10549 0.00006 0.00000 0.00593 0.00593 -3.09956 D10 -0.31793 0.00006 0.00000 0.00487 0.00487 -0.31306 D11 0.62080 0.00003 0.00000 0.00590 0.00590 0.62670 D12 -2.87483 0.00002 0.00000 0.00484 0.00484 -2.86998 D13 -0.63124 0.00008 0.00000 0.00719 0.00719 -0.62405 D14 3.09844 0.00006 0.00000 0.00722 0.00722 3.10566 D15 2.86435 0.00008 0.00000 0.00819 0.00819 2.87255 D16 0.31085 0.00006 0.00000 0.00822 0.00822 0.31907 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.019147 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-9.937982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102878 -0.005951 -0.094360 2 6 0 0.073114 -0.073730 1.293028 3 6 0 1.240445 0.073064 2.031714 4 1 0 0.951459 -0.409185 -0.615179 5 1 0 -0.820847 -0.087016 -0.640175 6 1 0 -0.866843 0.091242 1.789754 7 1 0 2.156996 -0.324440 1.636657 8 1 0 1.184035 0.051235 3.105991 9 1 0 0.606833 1.956651 -1.479973 10 6 0 0.549960 1.939041 -0.405595 11 6 0 1.716768 2.086364 0.334059 12 1 0 -0.367512 2.337591 -0.013645 13 6 0 1.684294 2.018282 1.721133 14 1 0 2.657393 1.920896 -0.161173 15 1 0 0.833479 2.419857 2.239248 16 1 0 2.606655 2.102168 2.268772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389361 0.000000 3 C 2.412570 1.389197 0.000000 4 H 1.074216 2.127269 2.705941 0.000000 5 H 1.075989 2.129933 3.378393 1.801522 0.000000 6 H 2.121248 1.075858 2.121211 3.056199 2.436893 7 H 2.705043 2.126853 1.074312 2.555634 3.756046 8 H 3.378523 2.129929 1.075979 3.756752 4.251167 9 H 2.454730 3.478051 4.035010 2.542404 2.630610 10 C 2.019837 2.676556 3.146286 2.391504 2.457448 11 C 2.676932 2.878754 2.676246 2.777502 3.480259 12 H 2.391646 2.777772 3.449218 3.105850 2.544951 13 C 3.145538 2.675012 2.019241 3.447897 4.035317 14 H 3.200429 3.573756 3.198590 2.923288 4.044664 15 H 3.444423 2.773349 2.390842 4.020591 4.160803 16 H 4.037011 3.479287 2.457639 4.166982 5.000226 6 7 8 9 10 6 H 0.000000 7 H 3.056114 0.000000 8 H 2.437248 1.801868 0.000000 9 H 4.042597 4.161702 4.999484 0.000000 10 C 3.200196 3.446259 4.036967 1.076026 0.000000 11 C 3.574158 2.775344 3.479822 2.130609 1.389328 12 H 2.923639 4.022816 4.167356 1.801272 1.074348 13 C 3.197889 2.391428 2.457105 3.378136 2.411631 14 H 4.424250 2.919610 4.042373 2.438300 2.121637 15 H 2.918148 3.105797 2.546469 3.754801 2.703102 16 H 4.042087 2.547585 2.632701 4.251300 3.377697 11 12 13 14 15 11 C 0.000000 12 H 2.127966 0.000000 13 C 1.389123 2.705795 0.000000 14 H 1.075830 3.057033 2.121198 0.000000 15 H 2.126302 2.554345 1.074054 3.055756 0.000000 16 H 2.129615 3.756398 1.075962 2.437224 1.801652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974952 1.207724 0.256087 2 6 0 1.412076 0.001628 -0.277373 3 6 0 0.978237 -1.204843 0.257490 4 1 0 0.821023 1.280188 1.316745 5 1 0 1.298159 2.127104 -0.200014 6 1 0 1.804681 0.001642 -1.279038 7 1 0 0.823297 -1.275444 1.318223 8 1 0 1.304583 -2.124056 -0.196686 9 1 0 -1.301775 2.123761 0.200533 10 6 0 -0.978847 1.204534 -0.256162 11 6 0 -1.412663 -0.002562 0.277652 12 1 0 -0.825234 1.278272 -1.316911 13 6 0 -0.974195 -1.207093 -0.257618 14 1 0 -1.804733 -0.004191 1.279494 15 1 0 -0.818586 -1.276064 -1.318100 16 1 0 -1.298771 -2.127534 0.195298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917147 4.0355799 2.4725980 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 231.7898676509 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) = -231.619320604 A.U. after 15 cycles Convg = 0.5487D-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 0.000026544 -0.000148145 0.000254180 2 6 -0.000208235 -0.000116795 -0.000156365 3 6 0.000153516 -0.000024679 -0.000121186 4 1 0.000012206 -0.000002414 -0.000020588 5 1 0.000012864 0.000050009 -0.000043092 6 1 0.000003542 0.000017672 0.000004897 7 1 -0.000013858 -0.000015293 0.000116111 8 1 0.000057561 0.000046071 0.000006184 9 1 0.000080912 0.000165493 0.000020647 10 6 -0.000071273 -0.000082576 -0.000212230 11 6 -0.000211840 -0.000068290 -0.000265394 12 1 0.000128487 -0.000004888 0.000055814 13 6 0.000099795 0.000184374 0.000106920 14 1 -0.000019978 0.000006553 -0.000040423 15 1 -0.000024114 0.000113479 0.000174032 16 1 -0.000026128 -0.000120571 0.000120492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265394 RMS 0.000111269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367896 RMS 0.000103027 Search for a saddle point. Step number 21 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.10926 0.01081 0.01346 0.01764 0.01918 Eigenvalues --- 0.02341 0.02455 0.03223 0.03582 0.04235 Eigenvalues --- 0.04578 0.05443 0.05756 0.08812 0.09852 Eigenvalues --- 0.11479 0.12104 0.12501 0.12571 0.12934 Eigenvalues --- 0.13866 0.14643 0.15714 0.16302 0.19972 Eigenvalues --- 0.21776 0.29206 0.30347 0.37782 0.38063 Eigenvalues --- 0.39215 0.39304 0.39682 0.40242 0.40344 Eigenvalues --- 0.40403 0.40466 0.42129 0.48429 0.51067 Eigenvalues --- 0.54723 0.596111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18807 -0.00408 0.00078 -0.53159 -0.07845 R6 R7 R8 R9 R10 1 -0.17828 -0.00068 -0.03629 0.03055 -0.02043 R11 R12 R13 R14 R15 1 -0.00446 0.56543 0.07526 -0.08938 -0.03859 R16 R17 R18 R19 R20 1 0.07470 0.00279 0.18211 0.00747 -0.17338 R21 R22 R23 A1 A2 1 -0.00034 0.00217 -0.00070 -0.00989 -0.07146 A3 A4 A5 A6 A7 1 -0.03223 0.03554 -0.03604 0.00567 0.04214 A8 A9 A10 A11 A12 1 0.03624 0.02986 -0.04651 -0.04220 -0.01679 A13 A14 A15 A16 A17 1 -0.01187 -0.01248 0.02210 0.04637 0.06787 A18 D1 D2 D3 D4 1 0.02698 0.11901 0.13608 -0.09914 -0.08207 D5 D6 D7 D8 D9 1 0.13278 -0.07492 0.12397 -0.08373 -0.07475 D10 D11 D12 D13 D14 1 -0.07731 0.13316 0.13061 0.12132 -0.14485 D15 D16 1 0.13075 -0.13542 RFO step: Lambda0=2.717969692D-07 Lambda=-4.19660590D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176669 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 -0.00016 0.00000 -0.00019 -0.00019 2.62532 R2 2.02997 -0.00002 0.00000 0.00007 0.00007 2.03005 R3 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 R4 3.81694 0.00011 0.00000 0.00101 0.00101 3.81795 R5 4.51956 -0.00004 0.00000 0.00151 0.00151 4.52107 R6 2.62520 0.00015 0.00000 0.00013 0.00013 2.62533 R7 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R8 5.24923 0.00007 0.00000 -0.00114 -0.00114 5.24809 R9 5.24087 0.00002 0.00000 0.00620 0.00620 5.24707 R10 2.03015 -0.00009 0.00000 -0.00015 -0.00015 2.03000 R11 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R12 3.81581 -0.00008 0.00000 0.00225 0.00225 3.81807 R13 4.51804 0.00000 0.00000 0.00232 0.00232 4.52036 R14 4.51929 0.00011 0.00000 0.00147 0.00147 4.52076 R15 5.24872 -0.00007 0.00000 -0.00092 -0.00092 5.24780 R16 4.51914 0.00008 0.00000 0.00176 0.00176 4.52090 R17 2.03339 -0.00001 0.00000 -0.00007 -0.00007 2.03332 R18 2.62545 -0.00005 0.00000 -0.00010 -0.00009 2.62535 R19 2.03022 -0.00009 0.00000 -0.00021 -0.00021 2.03001 R20 2.62506 0.00037 0.00000 0.00031 0.00031 2.62538 R21 2.03302 0.00000 0.00000 0.00004 0.00004 2.03307 R22 2.02967 0.00014 0.00000 0.00039 0.00039 2.03005 R23 2.03327 0.00003 0.00000 0.00006 0.00006 2.03334 A1 2.07460 0.00006 0.00000 0.00018 0.00018 2.07477 A2 2.07657 0.00005 0.00000 0.00060 0.00060 2.07717 A3 1.98662 -0.00005 0.00000 -0.00016 -0.00016 1.98646 A4 2.10345 -0.00011 0.00000 -0.00042 -0.00042 2.10303 A5 2.06268 0.00005 0.00000 0.00021 0.00021 2.06288 A6 2.06285 0.00004 0.00000 -0.00002 -0.00002 2.06283 A7 2.07403 0.00012 0.00000 0.00079 0.00079 2.07483 A8 2.07681 0.00004 0.00000 0.00024 0.00024 2.07705 A9 1.98709 -0.00010 0.00000 -0.00066 -0.00066 1.98643 A10 2.07767 -0.00010 0.00000 -0.00070 -0.00070 2.07697 A11 1.98595 0.00013 0.00000 0.00060 0.00060 1.98655 A12 2.07561 -0.00015 0.00000 -0.00103 -0.00104 2.07457 A13 2.10223 0.00020 0.00000 0.00098 0.00098 2.10321 A14 2.06339 -0.00017 0.00000 -0.00059 -0.00059 2.06280 A15 2.06298 -0.00002 0.00000 -0.00018 -0.00018 2.06280 A16 2.07359 0.00010 0.00000 0.00123 0.00123 2.07481 A17 2.07643 0.00014 0.00000 0.00074 0.00074 2.07717 A18 1.98711 -0.00015 0.00000 -0.00061 -0.00061 1.98650 D1 0.62576 -0.00001 0.00000 -0.00056 -0.00056 0.62520 D2 -2.86973 -0.00006 0.00000 -0.00131 -0.00132 -2.87104 D3 -3.10293 0.00008 0.00000 0.00051 0.00051 -3.10241 D4 -0.31523 0.00003 0.00000 -0.00024 -0.00024 -0.31547 D5 -0.62424 0.00000 0.00000 -0.00088 -0.00088 -0.62512 D6 3.10402 -0.00008 0.00000 -0.00135 -0.00135 3.10267 D7 2.87128 0.00005 0.00000 -0.00018 -0.00018 2.87111 D8 0.31635 -0.00003 0.00000 -0.00064 -0.00064 0.31571 D9 -3.09956 -0.00019 0.00000 -0.00315 -0.00315 -3.10271 D10 -0.31306 -0.00015 0.00000 -0.00252 -0.00252 -0.31558 D11 0.62670 -0.00002 0.00000 -0.00126 -0.00126 0.62544 D12 -2.86998 0.00002 0.00000 -0.00063 -0.00063 -2.87061 D13 -0.62405 -0.00003 0.00000 -0.00075 -0.00074 -0.62480 D14 3.10566 -0.00013 0.00000 -0.00302 -0.00302 3.10264 D15 2.87255 -0.00004 0.00000 -0.00129 -0.00129 2.87126 D16 0.31907 -0.00014 0.00000 -0.00356 -0.00356 0.31551 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004698 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-1.962461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103578 -0.007004 -0.094528 2 6 0 0.072661 -0.074356 1.292755 3 6 0 1.239709 0.072950 2.031917 4 1 0 0.952861 -0.409743 -0.614664 5 1 0 -0.819408 -0.087862 -0.641634 6 1 0 -0.867492 0.091269 1.788869 7 1 0 2.156702 -0.324938 1.638497 8 1 0 1.182932 0.052802 3.106222 9 1 0 0.606020 1.959137 -1.480068 10 6 0 0.548978 1.938927 -0.405783 11 6 0 1.715895 2.086336 0.333587 12 1 0 -0.367935 2.337081 -0.012430 13 6 0 1.684994 2.019008 1.720900 14 1 0 2.656141 1.920951 -0.162442 15 1 0 0.835520 2.421331 2.241053 16 1 0 2.607952 2.100180 2.268006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389261 0.000000 3 C 2.412251 1.389266 0.000000 4 H 1.074254 2.127318 2.705488 0.000000 5 H 1.075996 2.130219 3.378417 1.801464 0.000000 6 H 2.121278 1.075848 2.121250 3.056414 2.437570 7 H 2.705508 2.127335 1.074230 2.556004 3.756652 8 H 3.378370 2.130149 1.075993 3.756578 4.251539 9 H 2.457210 3.479672 4.036497 2.545746 2.631544 10 C 2.020373 2.676793 3.146643 2.392281 2.456823 11 C 2.676737 2.879030 2.676716 2.777015 3.479361 12 H 2.392446 2.777168 3.448212 3.106804 2.545599 13 C 3.146646 2.676770 2.020434 3.448146 4.036396 14 H 3.199563 3.573964 3.199469 2.921953 4.042820 15 H 3.447824 2.776630 2.392070 4.022918 4.164699 16 H 4.036543 3.479572 2.457130 4.165193 5.000033 6 7 8 9 10 6 H 0.000000 7 H 3.056401 0.000000 8 H 2.437445 1.801426 0.000000 9 H 4.043034 4.164981 5.000100 0.000000 10 C 3.199488 3.448034 4.036526 1.075989 0.000000 11 C 3.573798 2.776931 3.479486 2.130105 1.389278 12 H 2.921970 4.023145 4.165226 1.801497 1.074235 13 C 3.199372 2.392359 2.457061 3.378456 2.412410 14 H 4.423951 2.921787 4.042833 2.437333 2.121244 15 H 2.921285 3.106540 2.545416 3.756732 2.705653 16 H 4.042772 2.545802 2.631548 4.251551 3.378539 11 12 13 14 15 11 C 0.000000 12 H 2.127193 0.000000 13 C 1.389290 2.705572 0.000000 14 H 1.075852 3.056256 2.121254 0.000000 15 H 2.127372 2.556088 1.074258 3.056441 0.000000 16 H 2.130243 3.756650 1.075995 2.437524 1.801494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976524 1.206551 -0.256718 2 6 0 -1.412497 0.000584 0.277714 3 6 0 -0.977543 -1.205700 -0.256846 4 1 0 -0.822438 1.278402 -1.317433 5 1 0 -1.299579 2.126339 0.198684 6 1 0 -1.804151 0.000669 1.279740 7 1 0 -0.823440 -1.277602 -1.317532 8 1 0 -1.301634 -2.125199 0.198398 9 1 0 1.301784 2.125156 -0.198723 10 6 0 0.977530 1.205801 0.256687 11 6 0 1.412462 -0.000608 -0.277640 12 1 0 0.823708 1.277715 1.317417 13 6 0 0.976508 -1.206609 0.256803 14 1 0 1.804340 -0.000820 -1.279583 15 1 0 0.821976 -1.278372 1.317463 16 1 0 1.299823 -2.126395 -0.198419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907055 4.0338136 2.4717075 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 231.7606357139 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) = -231.619322446 A.U. after 13 cycles Convg = 0.4848D-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 -0.000016530 0.000028010 -0.000049138 2 6 0.000023014 0.000012608 0.000005638 3 6 -0.000015093 -0.000022883 0.000031012 4 1 -0.000002620 0.000007020 0.000009028 5 1 -0.000003081 -0.000020277 0.000011631 6 1 -0.000001259 -0.000002791 -0.000002131 7 1 0.000003810 0.000002930 -0.000014708 8 1 -0.000002047 0.000001642 0.000002658 9 1 -0.000008647 -0.000007849 -0.000004001 10 6 0.000019396 0.000020400 0.000022987 11 6 0.000030936 -0.000000464 0.000033813 12 1 -0.000021062 -0.000024337 -0.000004002 13 6 -0.000023454 -0.000005537 -0.000021420 14 1 0.000001610 -0.000002455 0.000003917 15 1 0.000014446 0.000011028 -0.000014824 16 1 0.000000581 0.000002955 -0.000010460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049138 RMS 0.000016598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047939 RMS 0.000014209 Search for a saddle point. Step number 22 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.10344 0.00917 0.01292 0.01755 0.01908 Eigenvalues --- 0.02322 0.02429 0.03132 0.03362 0.04149 Eigenvalues --- 0.04460 0.05462 0.05812 0.09195 0.09876 Eigenvalues --- 0.11498 0.12189 0.12510 0.12789 0.12913 Eigenvalues --- 0.14014 0.14607 0.15701 0.16399 0.19985 Eigenvalues --- 0.22012 0.29466 0.30366 0.37792 0.38163 Eigenvalues --- 0.39215 0.39310 0.39718 0.40245 0.40341 Eigenvalues --- 0.40399 0.40475 0.42425 0.48483 0.51092 Eigenvalues --- 0.54991 0.598391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18508 -0.00233 0.00104 -0.52359 -0.08962 R6 R7 R8 R9 R10 1 -0.17622 -0.00082 -0.03816 0.03893 -0.02092 R11 R12 R13 R14 R15 1 -0.00484 0.56945 0.08305 -0.10100 -0.03524 R16 R17 R18 R19 R20 1 0.09664 0.00305 0.17918 0.00905 -0.17127 R21 R22 R23 A1 A2 1 -0.00046 0.00274 -0.00059 -0.01191 -0.07108 A3 A4 A5 A6 A7 1 -0.02849 0.03159 -0.03482 0.00712 0.04105 A8 A9 A10 A11 A12 1 0.03653 0.02667 -0.04493 -0.04093 -0.01674 A13 A14 A15 A16 A17 1 -0.01230 -0.01075 0.02162 0.05284 0.07149 A18 D1 D2 D3 D4 1 0.02429 0.11746 0.13080 -0.09617 -0.08283 D5 D6 D7 D8 D9 1 0.12343 -0.07634 0.11842 -0.08135 -0.07677 D10 D11 D12 D13 D14 1 -0.07686 0.12443 0.12434 0.12953 -0.15093 D15 D16 1 0.13604 -0.14443 RFO step: Lambda0=2.686757074D-09 Lambda=-9.54237509D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031891 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00003 0.00000 0.00002 0.00002 2.62535 R2 2.03005 0.00000 0.00000 -0.00004 -0.00004 2.03001 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 3.81795 0.00000 0.00000 0.00030 0.00030 3.81826 R5 4.52107 -0.00001 0.00000 -0.00032 -0.00032 4.52075 R6 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R7 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R8 5.24809 -0.00001 0.00000 -0.00076 -0.00076 5.24733 R9 5.24707 0.00001 0.00000 0.00098 0.00098 5.24805 R10 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 3.81807 0.00001 0.00000 0.00010 0.00010 3.81817 R13 4.52036 0.00001 0.00000 0.00062 0.00062 4.52097 R14 4.52076 -0.00002 0.00000 -0.00001 -0.00001 4.52074 R15 5.24780 0.00001 0.00000 -0.00056 -0.00056 5.24723 R16 4.52090 -0.00001 0.00000 -0.00030 -0.00030 4.52060 R17 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R18 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62534 R19 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R20 2.62538 -0.00005 0.00000 -0.00006 -0.00006 2.62532 R21 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R22 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 R23 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.07477 -0.00001 0.00000 -0.00007 -0.00007 2.07471 A2 2.07717 -0.00002 0.00000 -0.00015 -0.00015 2.07702 A3 1.98646 0.00001 0.00000 0.00013 0.00013 1.98659 A4 2.10303 0.00003 0.00000 0.00017 0.00017 2.10320 A5 2.06288 -0.00002 0.00000 -0.00008 -0.00008 2.06280 A6 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A7 2.07483 -0.00002 0.00000 -0.00010 -0.00010 2.07473 A8 2.07705 0.00000 0.00000 0.00007 0.00007 2.07712 A9 1.98643 0.00001 0.00000 0.00012 0.00012 1.98655 A10 2.07697 0.00001 0.00000 0.00012 0.00012 2.07709 A11 1.98655 -0.00002 0.00000 -0.00004 -0.00004 1.98651 A12 2.07457 0.00003 0.00000 0.00024 0.00024 2.07481 A13 2.10321 -0.00003 0.00000 -0.00007 -0.00007 2.10314 A14 2.06280 0.00002 0.00000 0.00004 0.00004 2.06283 A15 2.06280 0.00001 0.00000 0.00004 0.00004 2.06284 A16 2.07481 -0.00001 0.00000 -0.00005 -0.00005 2.07476 A17 2.07717 -0.00001 0.00000 -0.00013 -0.00013 2.07704 A18 1.98650 0.00001 0.00000 -0.00002 -0.00002 1.98648 D1 0.62520 0.00000 0.00000 -0.00037 -0.00037 0.62483 D2 -2.87104 0.00001 0.00000 -0.00006 -0.00006 -2.87110 D3 -3.10241 -0.00003 0.00000 -0.00048 -0.00048 -3.10290 D4 -0.31547 -0.00001 0.00000 -0.00017 -0.00017 -0.31564 D5 -0.62512 0.00000 0.00000 0.00016 0.00016 -0.62496 D6 3.10267 0.00001 0.00000 -0.00004 -0.00004 3.10263 D7 2.87111 -0.00001 0.00000 -0.00013 -0.00013 2.87097 D8 0.31571 -0.00001 0.00000 -0.00034 -0.00034 0.31538 D9 -3.10271 0.00001 0.00000 -0.00007 -0.00007 -3.10278 D10 -0.31558 0.00001 0.00000 -0.00003 -0.00003 -0.31562 D11 0.62544 -0.00001 0.00000 -0.00066 -0.00066 0.62478 D12 -2.87061 -0.00002 0.00000 -0.00062 -0.00062 -2.87124 D13 -0.62480 0.00000 0.00000 -0.00037 -0.00037 -0.62517 D14 3.10264 0.00000 0.00000 0.00001 0.00001 3.10265 D15 2.87126 0.00000 0.00000 -0.00040 -0.00040 2.87085 D16 0.31551 0.00000 0.00000 -0.00003 -0.00003 0.31549 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-4.636763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3924 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7772 -DE/DX = 0.0 ! ! R9 R(2,15) 2.7766 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,8) 1.076 -DE/DX = 0.0 ! ! R12 R(3,13) 2.0204 -DE/DX = 0.0 ! ! R13 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R14 R(4,10) 2.3923 -DE/DX = 0.0 ! ! R15 R(4,11) 2.777 -DE/DX = 0.0 ! ! R16 R(7,13) 2.3924 -DE/DX = 0.0 ! ! R17 R(9,10) 1.076 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R20 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R23 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8758 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.013 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8156 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4948 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1944 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1915 -DE/DX = 0.0 ! ! A7 A(2,3,7) 118.8787 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.0063 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.814 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0015 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8209 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8641 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.5051 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1895 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1895 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.8781 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.013 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8182 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8211 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.4986 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.7552 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.075 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) -35.8168 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 177.7698 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 164.5023 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 18.089 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7722 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0814 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8352 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.4741 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -35.7984 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 177.7682 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 164.5109 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) 18.0774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103578 -0.007004 -0.094528 2 6 0 0.072661 -0.074356 1.292755 3 6 0 1.239709 0.072950 2.031917 4 1 0 0.952861 -0.409743 -0.614664 5 1 0 -0.819408 -0.087862 -0.641634 6 1 0 -0.867492 0.091269 1.788869 7 1 0 2.156702 -0.324938 1.638497 8 1 0 1.182932 0.052802 3.106222 9 1 0 0.606020 1.959137 -1.480068 10 6 0 0.548978 1.938927 -0.405783 11 6 0 1.715895 2.086336 0.333587 12 1 0 -0.367935 2.337081 -0.012430 13 6 0 1.684994 2.019008 1.720900 14 1 0 2.656141 1.920951 -0.162442 15 1 0 0.835520 2.421331 2.241053 16 1 0 2.607952 2.100180 2.268006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389261 0.000000 3 C 2.412251 1.389266 0.000000 4 H 1.074254 2.127318 2.705488 0.000000 5 H 1.075996 2.130219 3.378417 1.801464 0.000000 6 H 2.121278 1.075848 2.121250 3.056414 2.437570 7 H 2.705508 2.127335 1.074230 2.556004 3.756652 8 H 3.378370 2.130149 1.075993 3.756578 4.251539 9 H 2.457210 3.479672 4.036497 2.545746 2.631544 10 C 2.020373 2.676793 3.146643 2.392281 2.456823 11 C 2.676737 2.879030 2.676716 2.777015 3.479361 12 H 2.392446 2.777168 3.448212 3.106804 2.545599 13 C 3.146646 2.676770 2.020434 3.448146 4.036396 14 H 3.199563 3.573964 3.199469 2.921953 4.042820 15 H 3.447824 2.776630 2.392070 4.022918 4.164699 16 H 4.036543 3.479572 2.457130 4.165193 5.000033 6 7 8 9 10 6 H 0.000000 7 H 3.056401 0.000000 8 H 2.437445 1.801426 0.000000 9 H 4.043034 4.164981 5.000100 0.000000 10 C 3.199488 3.448034 4.036526 1.075989 0.000000 11 C 3.573798 2.776931 3.479486 2.130105 1.389278 12 H 2.921970 4.023145 4.165226 1.801497 1.074235 13 C 3.199372 2.392359 2.457061 3.378456 2.412410 14 H 4.423951 2.921787 4.042833 2.437333 2.121244 15 H 2.921285 3.106540 2.545416 3.756732 2.705653 16 H 4.042772 2.545802 2.631548 4.251551 3.378539 11 12 13 14 15 11 C 0.000000 12 H 2.127193 0.000000 13 C 1.389290 2.705572 0.000000 14 H 1.075852 3.056256 2.121254 0.000000 15 H 2.127372 2.556088 1.074258 3.056441 0.000000 16 H 2.130243 3.756650 1.075995 2.437524 1.801494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976524 1.206551 -0.256718 2 6 0 -1.412497 0.000584 0.277714 3 6 0 -0.977543 -1.205700 -0.256846 4 1 0 -0.822438 1.278402 -1.317433 5 1 0 -1.299579 2.126339 0.198684 6 1 0 -1.804151 0.000669 1.279740 7 1 0 -0.823440 -1.277602 -1.317532 8 1 0 -1.301634 -2.125199 0.198398 9 1 0 1.301784 2.125156 -0.198723 10 6 0 0.977530 1.205801 0.256687 11 6 0 1.412462 -0.000608 -0.277640 12 1 0 0.823708 1.277715 1.317417 13 6 0 0.976508 -1.206609 0.256803 14 1 0 1.804340 -0.000820 -1.279583 15 1 0 0.821976 -1.278372 1.317463 16 1 0 1.299823 -2.126395 -0.198419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907055 4.0338136 2.4717075 ********************************************************************** 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 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12130 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48853 1.61264 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77718 1.95843 2.00061 2.28242 2.30811 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373114 0.438438 -0.112889 0.397082 0.387636 -0.042371 2 C 0.438438 5.303757 0.438485 -0.049725 -0.044472 0.407694 3 C -0.112889 0.438485 5.373174 0.000553 0.003386 -0.042377 4 H 0.397082 -0.049725 0.000553 0.474395 -0.024078 0.002274 5 H 0.387636 -0.044472 0.003386 -0.024078 0.471759 -0.002377 6 H -0.042371 0.407694 -0.042377 0.002274 -0.002377 0.468721 7 H 0.000554 -0.049718 0.397080 0.001855 -0.000042 0.002274 8 H 0.003387 -0.044482 0.387639 -0.000042 -0.000062 -0.002378 9 H -0.010549 0.001083 0.000187 -0.000562 -0.000292 -0.000016 10 C 0.093354 -0.055816 -0.018453 -0.021002 -0.010564 0.000217 11 C -0.055809 -0.052664 -0.055810 -0.006386 0.001084 0.000010 12 H -0.020994 -0.006384 0.000460 0.000958 -0.000564 0.000397 13 C -0.018452 -0.055820 0.093289 0.000460 0.000187 0.000216 14 H 0.000218 0.000010 0.000215 0.000397 -0.000016 0.000004 15 H 0.000461 -0.006391 -0.021015 -0.000005 -0.000011 0.000398 16 H 0.000187 0.001083 -0.010547 -0.000011 0.000000 -0.000016 7 8 9 10 11 12 1 C 0.000554 0.003387 -0.010549 0.093354 -0.055809 -0.020994 2 C -0.049718 -0.044482 0.001083 -0.055816 -0.052664 -0.006384 3 C 0.397080 0.387639 0.000187 -0.018453 -0.055810 0.000460 4 H 0.001855 -0.000042 -0.000562 -0.021002 -0.006386 0.000958 5 H -0.000042 -0.000062 -0.000292 -0.010564 0.001084 -0.000564 6 H 0.002274 -0.002378 -0.000016 0.000217 0.000010 0.000397 7 H 0.474387 -0.024082 -0.000011 0.000461 -0.006387 -0.000005 8 H -0.024082 0.471776 0.000000 0.000187 0.001083 -0.000011 9 H -0.000011 0.000000 0.471769 0.387645 -0.044489 -0.024075 10 C 0.000461 0.000187 0.387645 5.373181 0.438404 0.397084 11 C -0.006387 0.001083 -0.044489 0.438404 5.303744 -0.049747 12 H -0.000005 -0.000011 -0.024075 0.397084 -0.049747 0.474410 13 C -0.020998 -0.010555 0.003386 -0.112832 0.438484 0.000553 14 H 0.000398 -0.000016 -0.002380 -0.042380 0.407686 0.002275 15 H 0.000959 -0.000564 -0.000042 0.000558 -0.049722 0.001855 16 H -0.000562 -0.000292 -0.000062 0.003384 -0.044471 -0.000042 13 14 15 16 1 C -0.018452 0.000218 0.000461 0.000187 2 C -0.055820 0.000010 -0.006391 0.001083 3 C 0.093289 0.000215 -0.021015 -0.010547 4 H 0.000460 0.000397 -0.000005 -0.000011 5 H 0.000187 -0.000016 -0.000011 0.000000 6 H 0.000216 0.000004 0.000398 -0.000016 7 H -0.020998 0.000398 0.000959 -0.000562 8 H -0.010555 -0.000016 -0.000564 -0.000292 9 H 0.003386 -0.002380 -0.000042 -0.000062 10 C -0.112832 -0.042380 0.000558 0.003384 11 C 0.438484 0.407686 -0.049722 -0.044471 12 H 0.000553 0.002275 0.001855 -0.000042 13 C 5.373157 -0.042379 0.397080 0.387639 14 H -0.042379 0.468741 0.002274 -0.002377 15 H 0.397080 0.002274 0.474399 -0.024076 16 H 0.387639 -0.002377 -0.024076 0.471741 Mulliken atomic charges: 1 1 C -0.433365 2 C -0.225079 3 C -0.433378 4 H 0.223836 5 H 0.218426 6 H 0.207331 7 H 0.223838 8 H 0.218412 9 H 0.218409 10 C -0.433426 11 C -0.225009 12 H 0.223829 13 C -0.433416 14 H 0.207329 15 H 0.223842 16 H 0.218422 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008897 2 C -0.017748 3 C 0.008872 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008812 11 C -0.017680 12 H 0.000000 13 C 0.008848 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6417 ZZ= -36.8763 XY= 0.0045 XZ= -2.0249 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= 0.0045 XZ= -2.0249 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= -0.0017 ZZZ= 0.0002 XYY= 0.0013 XXY= 0.0004 XXZ= -0.0014 XZZ= -0.0009 YZZ= 0.0004 YYZ= -0.0005 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6381 YYYY= -308.2156 ZZZZ= -86.4980 XXXY= 0.0314 XXXZ= -13.2343 YYYX= 0.0087 YYYZ= 0.0057 ZZZX= -2.6534 ZZZY= 0.0013 XXYY= -111.4819 XXZZ= -73.4609 YYZZ= -68.8250 XXYZ= 0.0031 YYXZ= -4.0245 ZZXY= 0.0028 N-N= 2.317606357139D+02 E-N=-1.001862047385D+03 KE= 2.312267096755D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 C,3,B9,2,A8,1,D7,0 C,10,B10,3,A9,2,D8,0 H,10,B11,3,A10,2,D9,0 C,11,B12,10,A11,3,D10,0 H,11,B13,10,A12,3,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.38926146 B2=1.38926597 B3=1.07425378 B4=1.07599555 B5=1.07584789 B6=1.07423033 B7=1.07599293 B8=4.03649714 B9=3.14664316 B10=1.38927799 B11=1.07423545 B12=1.38928956 B13=1.07585246 B14=1.07425835 B15=1.07599538 A1=120.49476449 A2=118.87578202 A3=119.01301499 A4=118.19441561 A5=118.87872559 A6=119.00629466 A7=56.958378 A8=57.74390749 A9=57.74076007 A10=97.0933001 A11=120.50510534 A12=118.18953966 A13=118.87808801 A14=119.01295262 D1=35.82112105 D2=-177.75519799 D3=159.68023392 D4=-35.81683797 D5=177.76983272 D6=32.1903108 D7=43.72225724 D8=179.98762195 D9=60.20511379 D10=-43.72675447 D11=115.96397333 D12=-35.79835874 D13=177.76815898 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Transition state exercise b||0,1|C,0.1035780754,-0.0070039923,-0.09452807|C,0.072661048,-0.07435 61169,1.2927553274|C,1.2397087052,0.0729499014,2.0319174433|H,0.952860 6248,-0.4097434829,-0.6146638488|H,-0.8194080123,-0.0878616329,-0.6416 34224|H,-0.8674921206,0.0912691457,1.7888691894|H,2.1567016248,-0.3249 381245,1.6384966739|H,1.1829320206,0.0528023602,3.1062224629|H,0.60601 98797,1.9591374851,-1.4800683243|C,0.5489777231,1.9389272846,-0.405782 7636|C,1.7158954616,2.0863362063,0.3335865262|H,-0.3679349147,2.337081 2096,-0.0124299184|C,1.6849943198,2.0190077459,1.7208995678|H,2.656140 9635,1.9209513384,-0.1624424583|H,0.8355197189,2.4213310649,2.24105324 56|H,2.6079523302,2.1001798939,2.2680061846||Version=IA32W-G03RevE.01| State=1-A|HF=-231.6193224|RMSD=4.848e-009|RMSF=1.660e-005|Thermal=0.|D ipole=0.0001257,0.0001135,-0.0000121|PG=C01 [X(C6H10)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 12 minutes 30.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 21:36:39 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; --------------------------- Transition state exercise b --------------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_guess.chk Charge = 0 Multiplicity = 1 C,0,0.1035780754,-0.0070039923,-0.09452807 C,0,0.072661048,-0.0743561169,1.2927553274 C,0,1.2397087052,0.0729499014,2.0319174433 H,0,0.9528606248,-0.4097434829,-0.6146638488 H,0,-0.8194080123,-0.0878616329,-0.641634224 H,0,-0.8674921206,0.0912691457,1.7888691894 H,0,2.1567016248,-0.3249381245,1.6384966739 H,0,1.1829320206,0.0528023602,3.1062224629 H,0,0.6060198797,1.9591374851,-1.4800683243 C,0,0.5489777231,1.9389272846,-0.4057827636 C,0,1.7158954616,2.0863362063,0.3335865262 H,0,-0.3679349147,2.3370812096,-0.0124299184 C,0,1.6849943198,2.0190077459,1.7208995678 H,0,2.6561409635,1.9209513384,-0.1624424583 H,0,0.8355197189,2.4213310649,2.2410532456 H,0,2.6079523302,2.1001798939,2.2680061846 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3924 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7772 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.7766 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.0204 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.3921 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.3923 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.777 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.3924 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8758 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.013 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.8156 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4948 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1944 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.1915 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 118.8787 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 119.0063 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.814 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0015 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8209 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8641 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.5051 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.1895 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1895 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 118.8781 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 119.013 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8182 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 35.8211 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -164.4986 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -177.7552 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -18.075 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) -35.8168 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 177.7698 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 164.5023 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 18.089 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) -177.7722 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) -18.0814 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 35.8352 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -164.4741 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) -35.7984 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 177.7682 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 164.5109 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 18.0774 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 0.103578 -0.007004 -0.094528 2 6 0 0.072661 -0.074356 1.292755 3 6 0 1.239709 0.072950 2.031917 4 1 0 0.952861 -0.409743 -0.614664 5 1 0 -0.819408 -0.087862 -0.641634 6 1 0 -0.867492 0.091269 1.788869 7 1 0 2.156702 -0.324938 1.638497 8 1 0 1.182932 0.052802 3.106222 9 1 0 0.606020 1.959137 -1.480068 10 6 0 0.548978 1.938927 -0.405783 11 6 0 1.715895 2.086336 0.333587 12 1 0 -0.367935 2.337081 -0.012430 13 6 0 1.684994 2.019008 1.720900 14 1 0 2.656141 1.920951 -0.162442 15 1 0 0.835520 2.421331 2.241053 16 1 0 2.607952 2.100180 2.268006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389261 0.000000 3 C 2.412251 1.389266 0.000000 4 H 1.074254 2.127318 2.705488 0.000000 5 H 1.075996 2.130219 3.378417 1.801464 0.000000 6 H 2.121278 1.075848 2.121250 3.056414 2.437570 7 H 2.705508 2.127335 1.074230 2.556004 3.756652 8 H 3.378370 2.130149 1.075993 3.756578 4.251539 9 H 2.457210 3.479672 4.036497 2.545746 2.631544 10 C 2.020373 2.676793 3.146643 2.392281 2.456823 11 C 2.676737 2.879030 2.676716 2.777015 3.479361 12 H 2.392446 2.777168 3.448212 3.106804 2.545599 13 C 3.146646 2.676770 2.020434 3.448146 4.036396 14 H 3.199563 3.573964 3.199469 2.921953 4.042820 15 H 3.447824 2.776630 2.392070 4.022918 4.164699 16 H 4.036543 3.479572 2.457130 4.165193 5.000033 6 7 8 9 10 6 H 0.000000 7 H 3.056401 0.000000 8 H 2.437445 1.801426 0.000000 9 H 4.043034 4.164981 5.000100 0.000000 10 C 3.199488 3.448034 4.036526 1.075989 0.000000 11 C 3.573798 2.776931 3.479486 2.130105 1.389278 12 H 2.921970 4.023145 4.165226 1.801497 1.074235 13 C 3.199372 2.392359 2.457061 3.378456 2.412410 14 H 4.423951 2.921787 4.042833 2.437333 2.121244 15 H 2.921285 3.106540 2.545416 3.756732 2.705653 16 H 4.042772 2.545802 2.631548 4.251551 3.378539 11 12 13 14 15 11 C 0.000000 12 H 2.127193 0.000000 13 C 1.389290 2.705572 0.000000 14 H 1.075852 3.056256 2.121254 0.000000 15 H 2.127372 2.556088 1.074258 3.056441 0.000000 16 H 2.130243 3.756650 1.075995 2.437524 1.801494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976524 1.206551 -0.256718 2 6 0 -1.412497 0.000584 0.277714 3 6 0 -0.977543 -1.205700 -0.256846 4 1 0 -0.822438 1.278402 -1.317433 5 1 0 -1.299579 2.126339 0.198684 6 1 0 -1.804151 0.000669 1.279740 7 1 0 -0.823440 -1.277602 -1.317532 8 1 0 -1.301634 -2.125199 0.198398 9 1 0 1.301784 2.125156 -0.198723 10 6 0 0.977530 1.205801 0.256687 11 6 0 1.412462 -0.000608 -0.277640 12 1 0 0.823708 1.277715 1.317417 13 6 0 0.976508 -1.206609 0.256803 14 1 0 1.804340 -0.000820 -1.279583 15 1 0 0.821976 -1.278372 1.317463 16 1 0 1.299823 -2.126395 -0.198419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907055 4.0338136 2.4717075 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 231.7606357139 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: chair_ts_guess.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) = -231.619322446 A.U. after 1 cycles Convg = 0.2609D-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= 9.76D-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= 3.14D-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 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12130 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48853 1.61264 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77718 1.95843 2.00061 2.28242 2.30811 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373114 0.438438 -0.112889 0.397082 0.387636 -0.042371 2 C 0.438438 5.303757 0.438485 -0.049725 -0.044472 0.407694 3 C -0.112889 0.438485 5.373174 0.000553 0.003386 -0.042377 4 H 0.397082 -0.049725 0.000553 0.474395 -0.024078 0.002274 5 H 0.387636 -0.044472 0.003386 -0.024078 0.471759 -0.002377 6 H -0.042371 0.407694 -0.042377 0.002274 -0.002377 0.468721 7 H 0.000554 -0.049718 0.397080 0.001855 -0.000042 0.002274 8 H 0.003387 -0.044482 0.387639 -0.000042 -0.000062 -0.002378 9 H -0.010549 0.001083 0.000187 -0.000562 -0.000292 -0.000016 10 C 0.093354 -0.055816 -0.018453 -0.021002 -0.010564 0.000217 11 C -0.055809 -0.052664 -0.055810 -0.006386 0.001084 0.000010 12 H -0.020994 -0.006384 0.000460 0.000958 -0.000564 0.000397 13 C -0.018452 -0.055820 0.093289 0.000460 0.000187 0.000216 14 H 0.000218 0.000010 0.000215 0.000397 -0.000016 0.000004 15 H 0.000461 -0.006391 -0.021015 -0.000005 -0.000011 0.000398 16 H 0.000187 0.001083 -0.010547 -0.000011 0.000000 -0.000016 7 8 9 10 11 12 1 C 0.000554 0.003387 -0.010549 0.093354 -0.055809 -0.020994 2 C -0.049718 -0.044482 0.001083 -0.055816 -0.052664 -0.006384 3 C 0.397080 0.387639 0.000187 -0.018453 -0.055810 0.000460 4 H 0.001855 -0.000042 -0.000562 -0.021002 -0.006386 0.000958 5 H -0.000042 -0.000062 -0.000292 -0.010564 0.001084 -0.000564 6 H 0.002274 -0.002378 -0.000016 0.000217 0.000010 0.000397 7 H 0.474387 -0.024082 -0.000011 0.000461 -0.006387 -0.000005 8 H -0.024082 0.471776 0.000000 0.000187 0.001083 -0.000011 9 H -0.000011 0.000000 0.471769 0.387645 -0.044489 -0.024075 10 C 0.000461 0.000187 0.387645 5.373181 0.438404 0.397084 11 C -0.006387 0.001083 -0.044489 0.438404 5.303744 -0.049747 12 H -0.000005 -0.000011 -0.024075 0.397084 -0.049747 0.474410 13 C -0.020998 -0.010555 0.003386 -0.112832 0.438484 0.000553 14 H 0.000398 -0.000016 -0.002380 -0.042380 0.407686 0.002275 15 H 0.000959 -0.000564 -0.000042 0.000558 -0.049722 0.001855 16 H -0.000562 -0.000292 -0.000062 0.003384 -0.044471 -0.000042 13 14 15 16 1 C -0.018452 0.000218 0.000461 0.000187 2 C -0.055820 0.000010 -0.006391 0.001083 3 C 0.093289 0.000215 -0.021015 -0.010547 4 H 0.000460 0.000397 -0.000005 -0.000011 5 H 0.000187 -0.000016 -0.000011 0.000000 6 H 0.000216 0.000004 0.000398 -0.000016 7 H -0.020998 0.000398 0.000959 -0.000562 8 H -0.010555 -0.000016 -0.000564 -0.000292 9 H 0.003386 -0.002380 -0.000042 -0.000062 10 C -0.112832 -0.042380 0.000558 0.003384 11 C 0.438484 0.407686 -0.049722 -0.044471 12 H 0.000553 0.002275 0.001855 -0.000042 13 C 5.373157 -0.042379 0.397080 0.387639 14 H -0.042379 0.468741 0.002274 -0.002377 15 H 0.397080 0.002274 0.474399 -0.024076 16 H 0.387639 -0.002377 -0.024076 0.471741 Mulliken atomic charges: 1 1 C -0.433365 2 C -0.225079 3 C -0.433378 4 H 0.223836 5 H 0.218426 6 H 0.207331 7 H 0.223838 8 H 0.218412 9 H 0.218409 10 C -0.433426 11 C -0.225009 12 H 0.223829 13 C -0.433416 14 H 0.207329 15 H 0.223842 16 H 0.218422 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008897 2 C -0.017748 3 C 0.008872 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008812 11 C -0.017680 12 H 0.000000 13 C 0.008848 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084277 2 C -0.212567 3 C 0.084308 4 H -0.009720 5 H 0.018022 6 H 0.027469 7 H -0.009727 8 H 0.018007 9 H 0.018010 10 C 0.084192 11 C -0.212420 12 H -0.009740 13 C 0.084105 14 H 0.027440 15 H -0.009711 16 H 0.018053 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092578 2 C -0.185097 3 C 0.092588 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092463 11 C -0.184980 12 H 0.000000 13 C 0.092448 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6417 ZZ= -36.8763 XY= 0.0045 XZ= -2.0249 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= 0.0045 XZ= -2.0249 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= -0.0017 ZZZ= 0.0002 XYY= 0.0013 XXY= 0.0004 XXZ= -0.0014 XZZ= -0.0009 YZZ= 0.0004 YYZ= -0.0005 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6381 YYYY= -308.2156 ZZZZ= -86.4980 XXXY= 0.0314 XXXZ= -13.2343 YYYX= 0.0087 YYYZ= 0.0057 ZZZX= -2.6534 ZZZY= 0.0013 XXYY= -111.4819 XXZZ= -73.4609 YYZZ= -68.8250 XXYZ= 0.0031 YYXZ= -4.0245 ZZXY= 0.0028 N-N= 2.317606357139D+02 E-N=-1.001862047423D+03 KE= 2.312267096950D+02 Exact polarizability: 64.161 0.004 70.939 -5.803 0.002 49.765 Approx polarizability: 63.868 0.003 69.189 -7.399 0.003 45.878 Full mass-weighted force constant matrix: Low frequencies --- -817.8992 -1.1952 -0.0004 0.0005 0.0008 0.4048 Low frequencies --- 2.8973 209.5557 396.0258 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0482206 2.5573442 0.4527623 Diagonal vibrational hyperpolarizability: 0.0184754 0.0163907 -0.0057985 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 -- -817.8992 209.5557 396.0258 Red. masses -- 9.8864 2.2189 6.7661 Frc consts -- 3.8966 0.0574 0.6252 IR Inten -- 5.8613 1.5761 0.0000 Raman Activ -- 0.0000 0.0000 16.9105 Depolar (P) -- 0.2394 0.7229 0.3842 Depolar (U) -- 0.3863 0.8392 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 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 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.24 -0.01 0.02 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 10 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 11 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 12 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 13 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 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 -- 419.2182 422.0379 497.0838 Red. masses -- 4.3759 1.9981 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0004 6.3575 0.0000 Raman Activ -- 17.2159 0.0011 3.8803 Depolar (P) -- 0.7500 0.7500 0.5422 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 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 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 5 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 6 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 11 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 12 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0832 574.8015 876.2006 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5133 0.7251 IR Inten -- 1.2923 0.0000 171.7491 Raman Activ -- 0.0000 36.2192 0.0063 Depolar (P) -- 0.7194 0.7495 0.7251 Depolar (U) -- 0.8368 0.8568 0.8407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.01 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 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 6 1 0.36 0.00 0.06 0.58 0.00 0.13 0.32 0.00 0.17 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.35 -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 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.34 0.00 0.18 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 -- 876.6672 905.2807 909.6503 Red. masses -- 1.3914 1.1816 1.1448 Frc consts -- 0.6301 0.5705 0.5581 IR Inten -- 0.1095 30.2021 0.0002 Raman Activ -- 9.7438 0.0000 0.7402 Depolar (P) -- 0.7221 0.4797 0.7500 Depolar (U) -- 0.8387 0.6484 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 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 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 6 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 -0.32 -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 -0.25 10 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 11 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 12 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 14 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 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 0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1539 1087.1562 1097.1215 Red. masses -- 1.2973 1.9469 1.2732 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4806 0.0000 38.3912 Raman Activ -- 0.0000 36.4336 0.0000 Depolar (P) -- 0.2286 0.1282 0.2080 Depolar (U) -- 0.3722 0.2272 0.3443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 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 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 6 1 0.00 -0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 7 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 8 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 9 1 0.02 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 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 12 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 13 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 16 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4312 1135.3384 1137.3274 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0001 4.2962 2.7762 Raman Activ -- 3.5597 0.0000 0.0000 Depolar (P) -- 0.7500 0.7088 0.2509 Depolar (U) -- 0.8571 0.8296 0.4011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 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 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 6 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 7 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 9 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 10 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 12 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 13 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 14 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9491 1221.9883 1247.3879 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9858 12.6183 7.7127 Depolar (P) -- 0.6648 0.0864 0.7500 Depolar (U) -- 0.7987 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 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 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 7 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 8 1 0.40 -0.20 0.00 -0.03 0.02 0.01 -0.34 0.06 -0.09 9 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.34 -0.06 0.09 10 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 11 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 13 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1739 1367.8359 1391.5392 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2011 2.9402 0.0000 Raman Activ -- 0.0000 0.0000 23.8880 Depolar (P) -- 0.6140 0.2024 0.2108 Depolar (U) -- 0.7608 0.3366 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 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 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 12 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.40 -0.08 -0.07 -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 -- 1411.8645 1414.4049 1575.2122 Red. masses -- 1.3655 1.9619 1.4007 Frc consts -- 1.6038 2.3125 2.0478 IR Inten -- 0.0001 1.1719 4.9077 Raman Activ -- 26.1091 0.0025 0.0000 Depolar (P) -- 0.7500 0.7500 0.7387 Depolar (U) -- 0.8571 0.8571 0.8497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 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 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 6 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 10 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 11 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 12 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9573 1677.7117 1679.4569 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.1990 11.5217 Raman Activ -- 18.3109 0.0000 0.0064 Depolar (P) -- 0.7500 0.7379 0.7475 Depolar (U) -- 0.8571 0.8492 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 2 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 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 0.34 0.03 0.07 -0.32 -0.04 5 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 6 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 7 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.32 -0.04 8 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.31 9 1 -0.07 0.19 0.29 0.01 0.08 0.29 -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 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 12 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 13 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 14 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 15 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.08 -0.33 -0.05 16 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.7059 1731.9728 3299.1847 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0280 4.4471 6.8006 IR Inten -- 0.0039 0.0000 19.0216 Raman Activ -- 18.7494 3.3254 0.0006 Depolar (P) -- 0.7470 0.7500 0.2405 Depolar (U) -- 0.8552 0.8571 0.3878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 -0.01 0.06 0.04 -0.02 0.11 0.03 0.00 0.03 0.01 4 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.26 5 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.32 0.17 6 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 7 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.16 9 1 -0.06 0.15 0.32 -0.03 0.02 0.22 -0.11 -0.32 0.17 10 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 11 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 12 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.25 13 6 0.01 0.05 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 14 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.26 16 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.11 0.32 0.17 34 35 36 A A A Frequencies -- 3299.6651 3303.9873 3306.0304 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0001 0.0001 42.1517 Raman Activ -- 48.6827 149.1172 0.0002 Depolar (P) -- 0.7497 0.2684 0.7497 Depolar (U) -- 0.8569 0.4233 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 5 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 6 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.34 8 1 -0.11 -0.32 0.17 0.10 0.30 -0.15 0.11 0.31 -0.16 9 1 0.11 0.32 -0.17 -0.10 -0.30 0.15 0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 12 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8793 3319.4584 3372.4628 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4691 IR Inten -- 26.5575 0.0030 6.2516 Raman Activ -- 0.0377 319.9504 0.0001 Depolar (P) -- 0.1336 0.1415 0.6610 Depolar (U) -- 0.2358 0.2480 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 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 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 5 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 6 1 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 12 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0809 3378.4670 3382.9738 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4934 7.4890 7.4994 IR Inten -- 0.0000 0.0001 43.2960 Raman Activ -- 123.6417 94.4476 0.0002 Depolar (P) -- 0.6461 0.7444 0.6980 Depolar (U) -- 0.7850 0.8535 0.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 -0.01 0.02 0.03 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.03 0.02 0.02 -0.05 -0.01 -0.02 0.04 4 1 -0.07 -0.03 0.41 0.04 0.02 -0.30 0.06 0.03 -0.36 5 1 -0.11 0.33 0.16 0.07 -0.22 -0.10 0.09 -0.27 -0.13 6 1 -0.06 0.00 0.16 -0.01 0.00 0.03 0.06 0.00 -0.16 7 1 -0.05 0.02 0.27 -0.07 0.03 0.44 0.06 -0.03 -0.37 8 1 -0.07 -0.22 0.11 -0.11 -0.33 0.16 0.09 0.27 -0.13 9 1 0.07 0.22 -0.11 0.11 0.33 -0.16 0.09 0.27 -0.13 10 6 -0.01 -0.02 0.03 -0.02 -0.02 0.05 -0.01 -0.02 0.04 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 0.05 -0.02 -0.27 0.07 -0.03 -0.43 0.06 -0.03 -0.37 13 6 -0.01 0.03 0.05 0.01 -0.02 -0.03 -0.01 0.02 0.04 14 1 0.06 0.00 -0.16 0.01 0.00 -0.03 0.06 0.00 -0.16 15 1 0.07 0.03 -0.41 -0.04 -0.02 0.30 0.06 0.03 -0.36 16 1 0.11 -0.33 -0.16 -0.07 0.22 0.10 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.12938 447.40323 730.15969 X 0.99990 0.00033 -0.01382 Y -0.00033 1.00000 0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59071 4.03381 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.0 (Joules/Mol) 95.77199 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.79 603.16 607.22 715.19 (Kelvin) 759.79 827.01 1260.66 1261.33 1302.50 1308.78 1466.33 1564.17 1578.51 1593.34 1633.50 1636.36 1676.10 1758.17 1794.71 1823.18 1968.01 2002.11 2031.36 2035.01 2266.38 2310.61 2413.85 2416.36 2418.16 2491.92 4746.79 4747.48 4753.70 4756.63 4772.24 4775.95 4852.22 4860.30 4860.85 4867.34 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813674D-57 -57.089550 -131.453546 Total V=0 0.129338D+14 13.111727 30.190868 Vib (Bot) 0.217010D-69 -69.663519 -160.406181 Vib (Bot) 1 0.947966D+00 -0.023207 -0.053437 Vib (Bot) 2 0.451368D+00 -0.345469 -0.795473 Vib (Bot) 3 0.419100D+00 -0.377683 -0.869646 Vib (Bot) 4 0.415402D+00 -0.381531 -0.878508 Vib (Bot) 5 0.331489D+00 -0.479530 -1.104159 Vib (Bot) 6 0.303388D+00 -0.518001 -1.192741 Vib (Bot) 7 0.266483D+00 -0.574331 -1.322445 Vib (V=0) 0.344951D+01 0.537757 1.238232 Vib (V=0) 1 0.157175D+01 0.196382 0.452187 Vib (V=0) 2 0.117360D+01 0.069519 0.160073 Vib (V=0) 3 0.115241D+01 0.061609 0.141859 Vib (V=0) 4 0.115005D+01 0.060715 0.139802 Vib (V=0) 5 0.109990D+01 0.041355 0.095223 Vib (V=0) 6 0.108485D+01 0.035368 0.081438 Vib (V=0) 7 0.106658D+01 0.027994 0.064457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108173 11.762002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016534 0.000028011 -0.000049131 2 6 0.000023011 0.000012614 0.000005649 3 6 -0.000015100 -0.000022893 0.000031012 4 1 -0.000002617 0.000007020 0.000009023 5 1 -0.000003079 -0.000020277 0.000011629 6 1 -0.000001253 -0.000002791 -0.000002136 7 1 0.000003811 0.000002932 -0.000014707 8 1 -0.000002044 0.000001644 0.000002651 9 1 -0.000008644 -0.000007846 -0.000004005 10 6 0.000019388 0.000020389 0.000022983 11 6 0.000030932 -0.000000462 0.000033824 12 1 -0.000021062 -0.000024334 -0.000004000 13 6 -0.000023454 -0.000005538 -0.000021410 14 1 0.000001616 -0.000002454 0.000003912 15 1 0.000014447 0.000011029 -0.000014828 16 1 0.000000581 0.000002957 -0.000010463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049131 RMS 0.000016598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047938 RMS 0.000014208 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 --- -0.07769 0.01187 0.01373 0.01447 0.01798 Eigenvalues --- 0.02161 0.02364 0.03213 0.04090 0.04330 Eigenvalues --- 0.05002 0.06113 0.06702 0.09391 0.11480 Eigenvalues --- 0.11840 0.12770 0.13389 0.14152 0.15868 Eigenvalues --- 0.15925 0.16205 0.16712 0.18093 0.22423 Eigenvalues --- 0.25524 0.29765 0.32654 0.36140 0.37774 Eigenvalues --- 0.39031 0.39279 0.39324 0.39344 0.39438 Eigenvalues --- 0.39584 0.40015 0.42213 0.49259 0.51730 Eigenvalues --- 0.56957 0.629221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.16055 0.01650 0.00374 -0.53037 -0.09486 R6 R7 R8 R9 R10 1 -0.16023 0.00009 -0.02420 0.01991 -0.01656 R11 R12 R13 R14 R15 1 -0.00364 0.53541 0.09272 -0.09185 -0.02183 R16 R17 R18 R19 R20 1 0.10467 0.00377 0.16053 0.01689 -0.15950 R21 R22 R23 A1 A2 1 0.00003 -0.01645 -0.00372 -0.06306 -0.05674 A3 A4 A5 A6 A7 1 -0.01590 0.00240 -0.02016 0.01744 0.06690 A8 A9 A10 A11 A12 1 0.05455 0.01382 -0.05640 -0.01658 -0.06367 A13 A14 A15 A16 A17 1 0.00007 -0.01888 0.01805 0.06320 0.05584 A18 D1 D2 D3 D4 1 0.01563 0.13429 0.13671 -0.11965 -0.11723 D5 D6 D7 D8 D9 1 0.13010 -0.12230 0.13513 -0.11727 -0.11664 D10 D11 D12 D13 D14 1 -0.11545 0.13891 0.14011 0.13183 -0.12025 D15 D16 1 0.13796 -0.11411 Angle between quadratic step and forces= 62.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016886 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00003 0.00000 0.00001 0.00001 2.62534 R2 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 3.81795 0.00000 0.00000 0.00011 0.00011 3.81806 R5 4.52107 -0.00001 0.00000 -0.00037 -0.00037 4.52070 R6 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R7 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R8 5.24809 -0.00001 0.00000 -0.00056 -0.00056 5.24753 R9 5.24707 0.00001 0.00000 0.00046 0.00046 5.24753 R10 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 3.81807 0.00001 0.00000 0.00000 0.00000 3.81806 R13 4.52036 0.00001 0.00000 0.00034 0.00034 4.52070 R14 4.52076 -0.00002 0.00000 -0.00006 -0.00006 4.52070 R15 5.24780 0.00001 0.00000 -0.00027 -0.00027 5.24753 R16 4.52090 -0.00001 0.00000 -0.00020 -0.00020 4.52070 R17 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R18 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62534 R19 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R20 2.62538 -0.00005 0.00000 -0.00004 -0.00004 2.62534 R21 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R22 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R23 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A2 2.07717 -0.00002 0.00000 -0.00009 -0.00009 2.07707 A3 1.98646 0.00001 0.00000 0.00006 0.00006 1.98651 A4 2.10303 0.00003 0.00000 0.00011 0.00011 2.10314 A5 2.06288 -0.00002 0.00000 -0.00005 -0.00005 2.06283 A6 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A7 2.07483 -0.00002 0.00000 -0.00008 -0.00008 2.07474 A8 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A9 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A10 2.07697 0.00001 0.00000 0.00011 0.00011 2.07707 A11 1.98655 -0.00002 0.00000 -0.00004 -0.00004 1.98651 A12 2.07457 0.00003 0.00000 0.00017 0.00017 2.07474 A13 2.10321 -0.00003 0.00000 -0.00007 -0.00007 2.10314 A14 2.06280 0.00002 0.00000 0.00003 0.00003 2.06283 A15 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A16 2.07481 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A17 2.07717 -0.00001 0.00000 -0.00009 -0.00009 2.07707 A18 1.98650 0.00001 0.00000 0.00001 0.00001 1.98651 D1 0.62520 0.00000 0.00000 -0.00017 -0.00017 0.62503 D2 -2.87104 0.00001 0.00000 0.00001 0.00001 -2.87103 D3 -3.10241 -0.00003 0.00000 -0.00027 -0.00027 -3.10268 D4 -0.31547 -0.00001 0.00000 -0.00010 -0.00010 -0.31556 D5 -0.62512 0.00000 0.00000 0.00009 0.00009 -0.62503 D6 3.10267 0.00001 0.00000 0.00001 0.00001 3.10268 D7 2.87111 -0.00001 0.00000 -0.00007 -0.00007 2.87103 D8 0.31571 -0.00001 0.00000 -0.00015 -0.00015 0.31556 D9 -3.10271 0.00001 0.00000 0.00003 0.00003 -3.10268 D10 -0.31558 0.00001 0.00000 0.00002 0.00002 -0.31556 D11 0.62544 -0.00001 0.00000 -0.00041 -0.00041 0.62503 D12 -2.87061 -0.00002 0.00000 -0.00042 -0.00042 -2.87103 D13 -0.62480 0.00000 0.00000 -0.00023 -0.00023 -0.62503 D14 3.10264 0.00000 0.00000 0.00004 0.00004 3.10268 D15 2.87126 0.00000 0.00000 -0.00022 -0.00022 2.87103 D16 0.31551 0.00000 0.00000 0.00005 0.00005 0.31556 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.135508D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3924 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7772 -DE/DX = 0.0 ! ! R9 R(2,15) 2.7766 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,8) 1.076 -DE/DX = 0.0 ! ! R12 R(3,13) 2.0204 -DE/DX = 0.0 ! ! R13 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R14 R(4,10) 2.3923 -DE/DX = 0.0 ! ! R15 R(4,11) 2.777 -DE/DX = 0.0 ! ! R16 R(7,13) 2.3924 -DE/DX = 0.0 ! ! R17 R(9,10) 1.076 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R20 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R23 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8758 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.013 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8156 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4948 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1944 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1915 -DE/DX = 0.0 ! ! A7 A(2,3,7) 118.8787 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.0063 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.814 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0015 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8209 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8641 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.5051 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1895 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1895 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.8781 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.013 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8182 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8211 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.4986 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.7552 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.075 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) -35.8168 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 177.7698 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 164.5023 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 18.089 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7722 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0814 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8352 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.4741 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -35.7984 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 177.7682 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 164.5109 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) 18.0774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Transition state exerc ise b||0,1|C,0.1035780754,-0.0070039923,-0.09452807|C,0.072661048,-0.0 743561169,1.2927553274|C,1.2397087052,0.0729499014,2.0319174433|H,0.95 28606248,-0.4097434829,-0.6146638488|H,-0.8194080123,-0.0878616329,-0. 641634224|H,-0.8674921206,0.0912691457,1.7888691894|H,2.1567016248,-0. 3249381245,1.6384966739|H,1.1829320206,0.0528023602,3.1062224629|H,0.6 060198797,1.9591374851,-1.4800683243|C,0.5489777231,1.9389272846,-0.40 57827636|C,1.7158954616,2.0863362063,0.3335865262|H,-0.3679349147,2.33 70812096,-0.0124299184|C,1.6849943198,2.0190077459,1.7208995678|H,2.65 61409635,1.9209513384,-0.1624424583|H,0.8355197189,2.4213310649,2.2410 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 21:38:06 2011.