Entering Link 1 = C:\G03W\l1.exe PID= 2516. 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 14-Feb-2011 ****************************************** %chk=chair_ts_opt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 6 B8 1 A7 3 D6 0 C 6 B9 1 A8 3 D7 0 C 10 B10 6 A9 1 D8 0 H 10 B11 6 A10 1 D9 0 H 11 B12 10 A11 6 D10 0 C 11 B13 10 A12 6 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07564 B2 1.38855 B3 1.07223 B4 1.07398 B5 1.38856 B6 1.07399 B7 1.07222 B8 4.23033 B9 3.42026 B10 1.38855 B11 1.07398 B12 1.07564 B13 1.38856 B14 1.07399 B15 1.07222 A1 117.84646 A2 121.41999 A3 121.12196 A4 124.30533 A5 121.12091 A6 121.42149 A7 57.7711 A8 55.57601 A9 47.93507 A10 90.35853 A11 117.84646 A12 124.30533 A13 121.12091 A14 121.42149 D1 0. D2 -180. D3 180. D4 0. D5 -180. D6 -33.63448 D7 -46.05036 D8 -165.0999 D9 -31.42363 D10 -122.3455 D11 57.6545 D12 0. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.5111 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3016 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.6494 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.1169 calculate D2E/DX2 analytically ! ! R11 R(4,10) 2.5664 calculate D2E/DX2 analytically ! ! R12 R(5,10) 2.0486 calculate D2E/DX2 analytically ! ! R13 R(5,11) 2.4129 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.1589 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.3471 calculate D2E/DX2 analytically ! ! R18 R(6,16) 2.3613 calculate D2E/DX2 analytically ! ! R19 R(7,11) 2.4653 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.3085 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.5535 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.074 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.0756 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.3886 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.458 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 121.42 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 117.458 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.122 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 117.8465 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 124.3053 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.8482 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 0.0 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) -180.0 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075639 3 6 0 1.227756 0.000000 -0.648595 4 1 0 2.149396 0.000000 -0.100635 5 1 0 1.289120 0.000000 -1.720817 6 6 0 -1.227744 0.000000 -0.648637 7 1 0 -1.289056 0.000000 -1.720871 8 1 0 -2.149409 0.000000 -0.100733 9 1 0 2.158815 1.982124 -2.229159 10 6 0 1.396513 2.031190 -1.476717 11 6 0 0.049606 2.068122 -1.812182 12 1 0 1.713807 2.050790 -0.450868 13 1 0 -0.208984 2.045938 -2.856040 14 6 0 -0.985429 2.131807 -0.888746 15 1 0 -0.787133 2.156434 0.166487 16 1 0 -2.011206 2.158273 -1.199783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388546 2.116688 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150126 3.079285 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735711 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 H 3.682180 4.417125 2.700717 2.908526 2.223420 10 C 2.873443 3.548310 2.200000 2.566354 2.048622 11 C 2.750199 3.552337 2.649359 3.408173 2.412855 12 H 2.710379 3.077840 2.116856 2.125592 2.449259 13 H 3.519446 4.437075 3.335100 4.164141 2.778292 14 C 2.511084 3.061778 3.082282 3.872060 3.226533 15 H 2.301631 2.469077 3.061755 3.653049 3.538778 16 H 3.184741 3.725673 3.931009 4.814238 3.977659 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.072224 1.834408 0.000000 9 H 4.230325 4.009363 5.198058 0.000000 10 C 3.420260 3.376037 4.311917 1.072232 0.000000 11 C 2.694919 2.465255 3.470137 2.151751 1.388546 12 H 3.591319 3.851731 4.387798 1.834412 1.073977 13 H 3.177477 2.577019 3.942439 2.450209 2.116688 14 C 2.158928 2.308511 2.553511 3.421313 2.455500 15 H 2.347077 2.909339 2.564646 3.801068 2.735711 16 H 2.361296 2.334775 2.425934 4.298805 3.421315 11 12 13 14 15 11 C 0.000000 12 H 2.150126 0.000000 13 H 1.075639 3.079285 0.000000 14 C 1.388555 2.735722 2.116715 0.000000 15 H 2.150131 2.578176 3.079307 1.073985 0.000000 16 H 2.151768 3.801073 2.450267 1.072224 1.834408 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 1.100543 0.799540 0.260312 2 1 0 1.571448 1.077731 1.186518 3 6 0 0.024036 1.561264 -0.174394 4 1 0 -0.331022 2.400708 0.390362 5 1 0 -0.484986 1.330411 -1.091471 6 6 0 1.609127 -0.297677 -0.421995 7 1 0 1.179291 -0.621404 -1.351450 8 1 0 2.443960 -0.853717 -0.043132 9 1 0 -2.509363 0.668082 -0.453652 10 6 0 -1.718565 0.256147 0.141855 11 6 0 -1.019065 -0.872445 -0.264396 12 1 0 -1.486547 0.749909 1.066946 13 1 0 -1.295245 -1.324871 -1.200363 14 6 0 0.013502 -1.455399 0.458138 15 1 0 0.332056 -1.047142 1.399039 16 1 0 0.522945 -2.328284 0.100082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6942407 3.8322403 2.4404139 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 231.1375504824 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) = -231.558883521 A.U. after 14 cycles Convg = 0.2765D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 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= 2.68D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 67.11 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 -- -11.18088 -11.17328 -11.17273 -11.15835 -11.15698 Alpha occ. eigenvalues -- -11.15594 -1.10195 -1.03026 -0.95752 -0.87308 Alpha occ. eigenvalues -- -0.76954 -0.75150 -0.66025 -0.64274 -0.61280 Alpha occ. eigenvalues -- -0.58528 -0.54250 -0.52524 -0.50843 -0.50245 Alpha occ. eigenvalues -- -0.46466 -0.30557 -0.27040 Alpha virt. eigenvalues -- 0.12962 0.18594 0.27324 0.27976 0.28928 Alpha virt. eigenvalues -- 0.29908 0.33000 0.34956 0.36201 0.37027 Alpha virt. eigenvalues -- 0.39023 0.39713 0.42215 0.52723 0.54126 Alpha virt. eigenvalues -- 0.59344 0.60200 0.86830 0.89575 0.92395 Alpha virt. eigenvalues -- 0.94482 0.97965 1.01530 1.02412 1.06117 Alpha virt. eigenvalues -- 1.06327 1.07969 1.14418 1.16334 1.19265 Alpha virt. eigenvalues -- 1.22018 1.28873 1.31082 1.31340 1.34549 Alpha virt. eigenvalues -- 1.37052 1.37524 1.40392 1.41464 1.43617 Alpha virt. eigenvalues -- 1.48935 1.57096 1.63713 1.65376 1.73106 Alpha virt. eigenvalues -- 1.75863 1.85786 2.04404 2.20796 2.24290 Alpha virt. eigenvalues -- 2.63593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.334051 0.405488 0.468763 -0.047375 -0.050734 0.419627 2 H 0.405488 0.451626 -0.036733 -0.001367 0.001767 -0.040352 3 C 0.468763 -0.036733 5.401805 0.395359 0.410185 -0.093825 4 H -0.047375 -0.001367 0.395359 0.465885 -0.020721 0.002318 5 H -0.050734 0.001767 0.410185 -0.020721 0.456173 0.002181 6 C 0.419627 -0.040352 -0.093825 0.002318 0.002181 5.364895 7 H -0.048269 0.001777 0.001649 0.000000 0.001303 0.398407 8 H -0.047005 -0.001235 0.002324 -0.000043 -0.000001 0.389803 9 H 0.000793 -0.000005 -0.003405 0.000036 -0.001498 0.000005 10 C -0.026767 0.000267 0.011239 -0.005534 -0.026663 -0.008656 11 C -0.052536 0.000284 -0.056313 0.001426 -0.014941 -0.043617 12 H -0.004940 0.000171 -0.019867 -0.002076 -0.000452 0.000213 13 H 0.000422 0.000001 0.000553 -0.000015 0.000265 -0.000259 14 C -0.073147 -0.000306 -0.024936 0.000256 0.000752 0.067869 15 H -0.012311 0.000574 0.000836 -0.000002 0.000071 -0.021130 16 H 0.000932 -0.000019 0.000310 -0.000001 -0.000018 -0.009615 7 8 9 10 11 12 1 C -0.048269 -0.047005 0.000793 -0.026767 -0.052536 -0.004940 2 H 0.001777 -0.001235 -0.000005 0.000267 0.000284 0.000171 3 C 0.001649 0.002324 -0.003405 0.011239 -0.056313 -0.019867 4 H 0.000000 -0.000043 0.000036 -0.005534 0.001426 -0.002076 5 H 0.001303 -0.000001 -0.001498 -0.026663 -0.014941 -0.000452 6 C 0.398407 0.389803 0.000005 -0.008656 -0.043617 0.000213 7 H 0.448151 -0.020151 -0.000001 0.000361 -0.007746 0.000022 8 H -0.020151 0.451819 0.000000 0.000029 0.001081 0.000000 9 H -0.000001 0.000000 0.458430 0.392681 -0.046988 -0.019932 10 C 0.000361 0.000029 0.392681 5.373256 0.459808 0.402528 11 C -0.007746 0.001081 -0.046988 0.459808 5.330972 -0.048641 12 H 0.000022 0.000000 -0.019932 0.402528 -0.048641 0.440809 13 H 0.000845 -0.000006 -0.001204 -0.038143 0.405108 0.001743 14 C -0.019588 -0.004163 0.002240 -0.093649 0.429083 0.002170 15 H 0.001555 0.000040 0.000007 0.001559 -0.049347 0.001314 16 H -0.000830 -0.000699 -0.000042 0.002350 -0.046460 -0.000008 13 14 15 16 1 C 0.000422 -0.073147 -0.012311 0.000932 2 H 0.000001 -0.000306 0.000574 -0.000019 3 C 0.000553 -0.024936 0.000836 0.000310 4 H -0.000015 0.000256 -0.000002 -0.000001 5 H 0.000265 0.000752 0.000071 -0.000018 6 C -0.000259 0.067869 -0.021130 -0.009615 7 H 0.000845 -0.019588 0.001555 -0.000830 8 H -0.000006 -0.004163 0.000040 -0.000699 9 H -0.001204 0.002240 0.000007 -0.000042 10 C -0.038143 -0.093649 0.001559 0.002350 11 C 0.405108 0.429083 -0.049347 -0.046460 12 H 0.001743 0.002170 0.001314 -0.000008 13 H 0.452426 -0.039121 0.001808 -0.001173 14 C -0.039121 5.398008 0.401871 0.390383 15 H 0.001808 0.401871 0.452281 -0.018960 16 H -0.001173 0.390383 -0.018960 0.452867 Mulliken atomic charges: 1 1 C -0.266993 2 H 0.218062 3 C -0.457943 4 H 0.211853 5 H 0.242331 6 C -0.427863 7 H 0.242515 8 H 0.228207 9 H 0.218884 10 C -0.444666 11 C -0.261173 12 H 0.246947 13 H 0.216749 14 C -0.437724 15 H 0.239833 16 H 0.230983 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048931 2 H 0.000000 3 C -0.003759 4 H 0.000000 5 H 0.000000 6 C 0.042858 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.021165 11 C -0.044425 12 H 0.000000 13 H 0.000000 14 C 0.033091 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.076185 2 H 0.026169 3 C -0.116106 4 H 0.043332 5 H 0.064270 6 C -0.014268 7 H 0.034643 8 H 0.043094 9 H 0.039449 10 C -0.006233 11 C -0.122728 12 H 0.053809 13 H 0.025672 14 C -0.086129 15 H 0.029743 16 H 0.061469 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050016 2 H 0.000000 3 C -0.008504 4 H 0.000000 5 H 0.000000 6 C 0.063470 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.087024 11 C -0.097057 12 H 0.000000 13 H 0.000000 14 C 0.005083 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.8562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1801 Y= -0.3558 Z= 0.0330 Tot= 0.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9849 YY= -40.3822 ZZ= -38.0228 XY= -5.3587 XZ= 3.1599 YZ= 3.1721 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5216 YY= -0.9189 ZZ= 1.4405 XY= -5.3587 XZ= 3.1599 YZ= 3.1721 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8571 YYY= -2.2424 ZZZ= 0.1482 XYY= 0.0846 XXY= 0.0094 XXZ= -0.7435 XZZ= -0.2857 YZZ= -0.0397 YYZ= 0.8658 XYZ= 0.2253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.0220 YYYY= -322.6175 ZZZZ= -92.0483 XXXY= -23.4697 XXXZ= 17.7385 YYYX= -20.1484 YYYZ= 15.5879 ZZZX= 6.3685 ZZZY= 6.6094 XXYY= -119.2201 XXZZ= -78.9409 YYZZ= -69.5921 XXYZ= 4.2143 YYXZ= 4.5587 ZZXY= -2.4481 N-N= 2.311375504824D+02 E-N=-1.000409678777D+03 KE= 2.312214405031D+02 Exact polarizability: 81.634 -2.227 70.403 -2.065 0.155 49.278 Approx polarizability: 79.193 -5.133 68.988 0.940 2.262 44.559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027016692 -0.051805398 -0.003993709 2 1 -0.000554162 0.001489405 0.000294755 3 6 -0.019637042 0.000811648 -0.001259290 4 1 -0.000863642 -0.006014620 0.000285914 5 1 0.002105814 -0.033923717 0.008239433 6 6 0.014631202 0.045396919 -0.005969110 7 1 -0.001881385 -0.022621338 0.004473574 8 1 0.000049850 -0.006297369 0.000103647 9 1 -0.000246461 -0.000964614 -0.000065219 10 6 -0.033740812 -0.006750475 0.013588659 11 6 0.017409138 0.053898774 -0.002456093 12 1 0.001161905 0.027880086 -0.006851431 13 1 -0.000277885 -0.001612752 -0.000352456 14 6 -0.003171473 -0.038092031 -0.000173961 15 1 -0.002454633 0.022258973 -0.005500229 16 1 0.000452894 0.016346509 -0.000364487 ------------------------------------------------------------------- Cartesian Forces: Max 0.053898774 RMS 0.018049938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034550566 RMS 0.009663157 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05822 0.00812 0.01401 0.01650 0.01842 Eigenvalues --- 0.02062 0.02284 0.02355 0.02444 0.02568 Eigenvalues --- 0.02832 0.03247 0.03626 0.04814 0.05303 Eigenvalues --- 0.07593 0.09987 0.11194 0.11932 0.12029 Eigenvalues --- 0.12354 0.12640 0.13242 0.15391 0.15806 Eigenvalues --- 0.16337 0.18107 0.22241 0.32468 0.37083 Eigenvalues --- 0.37353 0.38626 0.39118 0.39306 0.39377 Eigenvalues --- 0.40274 0.40340 0.40588 0.40756 0.47198 Eigenvalues --- 0.49790 0.545651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00141 -0.14300 0.14047 -0.15406 -0.05412 R6 R7 R8 R9 R10 1 -0.01648 0.00523 0.45236 0.16776 -0.06616 R11 R12 R13 R14 R15 1 0.29822 -0.05720 -0.04447 0.00439 0.01295 R16 R17 R18 R19 R20 1 -0.35322 -0.06003 -0.10309 -0.05260 -0.03234 R21 R22 R23 R24 R25 1 -0.20125 0.00378 -0.12449 0.00144 0.00255 R26 R27 R28 A1 A2 1 0.14804 0.00483 0.00308 0.03154 -0.01616 A3 A4 A5 A6 A7 1 -0.01538 0.03096 0.01650 -0.04746 -0.00614 A8 A9 A10 A11 A12 1 -0.01396 0.02010 -0.01336 -0.00502 0.01838 A13 A14 A15 A16 A17 1 -0.01481 0.07428 -0.05947 0.00036 -0.03472 A18 D1 D2 D3 D4 1 0.03436 -0.19268 0.11957 -0.24021 0.07204 D5 D6 D7 D8 D9 1 0.10230 -0.18752 0.14983 -0.13999 -0.10489 D10 D11 D12 D13 D14 1 -0.03795 0.08943 0.15636 0.08393 -0.23818 D15 D16 1 0.15087 -0.17124 RFO step: Lambda0=6.523993317D-04 Lambda=-4.69277696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.04904136 RMS(Int)= 0.00154899 Iteration 2 RMS(Cart)= 0.00141800 RMS(Int)= 0.00052230 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00052230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00029 0.00000 -0.00026 -0.00026 2.03240 R2 2.62397 -0.02445 0.00000 -0.01217 -0.01219 2.61178 R3 2.62399 -0.00631 0.00000 -0.00603 -0.00601 2.61798 R4 4.74526 0.01313 0.00000 0.05101 0.05101 4.79627 R5 4.34945 0.01613 0.00000 0.09851 0.09853 4.44798 R6 2.02622 -0.00201 0.00000 0.00061 0.00019 2.02642 R7 2.02952 -0.01061 0.00000 -0.00964 -0.00957 2.01996 R8 4.15740 -0.00639 0.00000 -0.05381 -0.05423 4.10317 R9 5.00656 0.00906 0.00000 0.01132 0.01059 5.01715 R10 4.00028 0.01597 0.00000 0.09713 0.09738 4.09765 R11 4.84971 0.00268 0.00000 -0.02736 -0.02659 4.82312 R12 3.87133 0.02222 0.00000 0.10341 0.10302 3.97435 R13 4.55964 0.00881 0.00000 0.06544 0.06560 4.62523 R14 2.02954 -0.00603 0.00000 -0.00402 -0.00405 2.02549 R15 2.02621 0.00283 0.00000 0.00181 0.00200 2.02820 R16 4.07978 -0.00897 0.00000 -0.04328 -0.04310 4.03668 R17 4.43533 -0.00404 0.00000 -0.00856 -0.00876 4.42657 R18 4.46220 0.00953 0.00000 0.03975 0.03997 4.50217 R19 4.65866 0.00269 0.00000 0.04547 0.04592 4.70458 R20 4.36245 0.00460 0.00000 0.01729 0.01733 4.37979 R21 4.82544 -0.00513 0.00000 -0.02271 -0.02304 4.80240 R22 2.02622 -0.00009 0.00000 -0.00010 -0.00010 2.02613 R23 2.62397 -0.03455 0.00000 -0.01530 -0.01499 2.60898 R24 2.02952 -0.00848 0.00000 -0.00706 -0.00712 2.02240 R25 2.03266 0.00044 0.00000 -0.00056 -0.00056 2.03210 R26 2.62399 -0.01217 0.00000 -0.00584 -0.00601 2.61798 R27 2.02954 -0.00422 0.00000 -0.00322 -0.00314 2.02640 R28 2.02621 -0.00381 0.00000 -0.00233 -0.00243 2.02378 A1 2.05681 0.00424 0.00000 0.01093 0.01094 2.06775 A2 2.05684 0.00311 0.00000 0.00874 0.00873 2.06557 A3 2.16954 -0.00735 0.00000 -0.01967 -0.02020 2.14933 A4 2.11918 0.00064 0.00000 0.00338 0.00282 2.12199 A5 2.11398 -0.00098 0.00000 -0.00715 -0.00840 2.10558 A6 2.05003 0.00034 0.00000 0.00378 0.00275 2.05278 A7 2.11396 0.00041 0.00000 -0.00674 -0.00830 2.10565 A8 2.11920 -0.00049 0.00000 0.00180 0.00063 2.11984 A9 2.05002 0.00008 0.00000 0.00494 0.00382 2.05384 A10 2.11918 0.00002 0.00000 0.00399 0.00319 2.12237 A11 2.05003 0.00046 0.00000 -0.00404 -0.00484 2.04519 A12 2.11398 -0.00047 0.00000 0.00004 -0.00080 2.11318 A13 2.05681 0.00878 0.00000 0.01437 0.01423 2.07103 A14 2.16954 -0.01732 0.00000 -0.02656 -0.02724 2.14230 A15 2.05684 0.00854 0.00000 0.01219 0.01206 2.06890 A16 2.11396 -0.00650 0.00000 -0.01376 -0.01473 2.09923 A17 2.11920 0.00429 0.00000 0.00826 0.00740 2.12661 A18 2.05002 0.00221 0.00000 0.00551 0.00460 2.05462 D1 0.00000 0.00535 0.00000 0.04973 0.04921 0.04921 D2 3.14159 -0.00179 0.00000 -0.03342 -0.03355 3.10804 D3 3.14159 0.00138 0.00000 0.01434 0.01375 -3.12785 D4 0.00000 -0.00575 0.00000 -0.06880 -0.06902 -0.06902 D5 3.14159 0.01202 0.00000 0.04554 0.04510 -3.09649 D6 0.00000 -0.01113 0.00000 -0.05113 -0.05134 -0.05134 D7 0.00000 0.01598 0.00000 0.08093 0.08053 0.08053 D8 3.14159 -0.00716 0.00000 -0.01574 -0.01591 3.12568 D9 0.00000 0.00358 0.00000 0.03516 0.03518 0.03518 D10 3.14159 -0.00525 0.00000 -0.01230 -0.01237 3.12923 D11 -3.14159 -0.00649 0.00000 -0.04242 -0.04215 3.09944 D12 0.00000 -0.01533 0.00000 -0.08989 -0.08970 -0.08970 D13 0.00000 0.01409 0.00000 0.07187 0.07199 0.07199 D14 3.14159 -0.00224 0.00000 -0.00936 -0.00915 3.13244 D15 3.14159 0.00526 0.00000 0.02440 0.02450 -3.11709 D16 0.00000 -0.01107 0.00000 -0.05683 -0.05664 -0.05664 Item Value Threshold Converged? Maximum Force 0.034551 0.000450 NO RMS Force 0.009663 0.000300 NO Maximum Displacement 0.144708 0.001800 NO RMS Displacement 0.049458 0.001200 NO Predicted change in Energy=-1.611877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024121 -0.005341 0.000201 2 1 0 0.044776 0.007524 1.075426 3 6 0 1.226149 -0.008835 -0.681935 4 1 0 2.165059 -0.044024 -0.165107 5 1 0 1.246425 -0.052307 -1.749773 6 6 0 -1.206976 0.023516 -0.634491 7 1 0 -1.272136 -0.029532 -1.703035 8 1 0 -2.124545 0.010929 -0.077860 9 1 0 2.163489 1.972204 -2.152583 10 6 0 1.369957 2.023218 -1.433363 11 6 0 0.045737 2.079365 -1.819862 12 1 0 1.648362 2.099656 -0.402834 13 1 0 -0.187604 2.038115 -2.868770 14 6 0 -0.998577 2.131383 -0.911032 15 1 0 -0.797627 2.195871 0.140319 16 1 0 -2.020558 2.182939 -1.226960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075500 0.000000 3 C 1.382097 2.117599 0.000000 4 H 2.147658 2.457067 1.072335 0.000000 5 H 2.135097 3.070714 1.068915 1.831699 0.000000 6 C 1.385376 2.119187 2.433802 3.405217 2.696068 7 H 2.140533 3.074976 2.698982 3.765600 2.519098 8 H 2.150145 2.456834 3.404768 4.290843 3.763341 9 H 3.622438 4.332315 2.639304 2.831120 2.258740 10 C 2.825142 3.480395 2.171305 2.552284 2.103135 11 C 2.767507 3.560227 2.654963 3.426152 2.447568 12 H 2.689165 3.022211 2.168385 2.217849 2.570358 13 H 3.528672 4.442294 3.312242 4.144890 2.771003 14 C 2.538079 3.089559 3.095549 3.911188 3.242225 15 H 2.353771 2.524466 3.103626 3.726650 3.578394 16 H 3.236542 3.781404 3.955001 4.858630 3.992848 6 7 8 9 10 6 C 0.000000 7 H 1.071843 0.000000 8 H 1.073280 1.835601 0.000000 9 H 4.178758 4.001570 5.151535 0.000000 10 C 3.358212 3.356659 4.254203 1.072181 0.000000 11 C 2.683451 2.489555 3.467437 2.146406 1.380613 12 H 3.537934 3.840999 4.324722 1.828448 1.070207 13 H 3.176434 2.609657 3.956059 2.458638 2.118161 14 C 2.136120 2.317684 2.541319 3.400801 2.427855 15 H 2.342440 2.928401 2.565596 3.751751 2.684158 16 H 2.382445 2.383655 2.459445 4.290388 3.400545 11 12 13 14 15 11 C 0.000000 12 H 2.139343 0.000000 13 H 1.075340 3.074962 0.000000 14 C 1.385377 2.695470 2.121111 0.000000 15 H 2.137088 2.507416 3.074351 1.072324 0.000000 16 H 2.152170 3.761262 2.465002 1.070941 1.834443 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 1.137011 0.750812 0.271755 2 1 0 1.599349 0.999799 1.210344 3 6 0 0.113891 1.555561 -0.192784 4 1 0 -0.192000 2.436631 0.336411 5 1 0 -0.349295 1.358029 -1.135662 6 6 0 1.568877 -0.385097 -0.393429 7 1 0 1.162823 -0.645251 -1.350657 8 1 0 2.376143 -0.982773 -0.015230 9 1 0 -2.422230 0.853082 -0.394126 10 6 0 -1.658279 0.354286 0.169038 11 6 0 -1.077288 -0.815656 -0.277927 12 1 0 -1.412363 0.762157 1.127426 13 1 0 -1.381765 -1.211704 -1.230186 14 6 0 -0.078808 -1.471955 0.423200 15 1 0 0.230719 -1.114222 1.385541 16 1 0 0.356192 -2.383452 0.067022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6773894 3.9034172 2.4629771 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 231.8438843371 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) = -231.574941153 A.U. after 13 cycles Convg = 0.2468D-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 0.019653011 -0.046964385 -0.001741665 2 1 -0.000433883 0.001515371 0.000161603 3 6 -0.013057855 0.004163699 -0.001404258 4 1 -0.000590322 -0.004474721 -0.000246386 5 1 0.002511530 -0.030515626 0.004289199 6 6 0.010754909 0.039700497 -0.004655116 7 1 -0.002830041 -0.019953158 0.003537307 8 1 0.000503986 -0.004973022 -0.000695527 9 1 0.000030623 0.000000385 -0.000038550 10 6 -0.022387425 -0.008314475 0.010785478 11 6 0.011561308 0.047221344 -0.001927894 12 1 0.001955709 0.024646846 -0.004389795 13 1 -0.000152125 -0.001510634 -0.000162029 14 6 -0.004071974 -0.034626163 0.001054261 15 1 -0.003209450 0.020331081 -0.004040008 16 1 -0.000238001 0.013752961 -0.000526621 ------------------------------------------------------------------- Cartesian Forces: Max 0.047221344 RMS 0.015447548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021820772 RMS 0.007369314 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05801 0.00888 0.01397 0.01645 0.01809 Eigenvalues --- 0.02063 0.02282 0.02356 0.02443 0.02554 Eigenvalues --- 0.02834 0.03245 0.03616 0.04808 0.05301 Eigenvalues --- 0.07628 0.09993 0.11187 0.11925 0.12023 Eigenvalues --- 0.12352 0.12624 0.13207 0.15394 0.15787 Eigenvalues --- 0.16324 0.18115 0.22224 0.32467 0.37077 Eigenvalues --- 0.37347 0.38615 0.39118 0.39301 0.39365 Eigenvalues --- 0.40258 0.40311 0.40583 0.40753 0.47198 Eigenvalues --- 0.49805 0.546111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00142 -0.14349 0.13698 -0.15083 -0.04930 R6 R7 R8 R9 R10 1 -0.01420 0.00495 0.45535 0.16995 -0.06682 R11 R12 R13 R14 R15 1 0.29211 -0.05620 -0.04173 0.00475 0.01388 R16 R17 R18 R19 R20 1 -0.35595 -0.05911 -0.10766 -0.04884 -0.03339 R21 R22 R23 R24 R25 1 -0.20472 0.00368 -0.12586 0.00178 0.00252 R26 R27 R28 A1 A2 1 0.14645 0.00411 0.00496 0.03218 -0.01561 A3 A4 A5 A6 A7 1 -0.01794 0.03674 0.02312 -0.03876 -0.01650 A8 A9 A10 A11 A12 1 -0.02092 0.01392 -0.00933 -0.00158 0.02300 A13 A14 A15 A16 A17 1 -0.01316 0.07403 -0.05811 -0.00839 -0.04204 A18 D1 D2 D3 D4 1 0.02843 -0.18910 0.11670 -0.23576 0.07004 D5 D6 D7 D8 D9 1 0.10380 -0.18865 0.14948 -0.14297 -0.10514 D10 D11 D12 D13 D14 1 -0.03776 0.08518 0.15255 0.08106 -0.24408 D15 D16 1 0.14952 -0.17562 RFO step: Lambda0=3.545521999D-04 Lambda=-3.85062045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.04303972 RMS(Int)= 0.00125463 Iteration 2 RMS(Cart)= 0.00107225 RMS(Int)= 0.00050922 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00050922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 0.00017 0.00000 -0.00036 -0.00036 2.03204 R2 2.61178 -0.01578 0.00000 -0.00687 -0.00690 2.60489 R3 2.61798 -0.00364 0.00000 -0.00272 -0.00272 2.61526 R4 4.79627 0.01020 0.00000 0.04269 0.04267 4.83894 R5 4.44798 0.01461 0.00000 0.10195 0.10202 4.55001 R6 2.02642 -0.00132 0.00000 0.00050 0.00020 2.02662 R7 2.01996 -0.00653 0.00000 -0.00545 -0.00538 2.01457 R8 4.10317 -0.00542 0.00000 -0.05114 -0.05132 4.05185 R9 5.01715 0.00603 0.00000 0.00379 0.00313 5.02028 R10 4.09765 0.01451 0.00000 0.09544 0.09552 4.19317 R11 4.82312 0.00154 0.00000 -0.02708 -0.02654 4.79658 R12 3.97435 0.01795 0.00000 0.09895 0.09866 4.07301 R13 4.62523 0.00861 0.00000 0.06880 0.06902 4.69426 R14 2.02549 -0.00390 0.00000 -0.00226 -0.00226 2.02323 R15 2.02820 0.00192 0.00000 0.00133 0.00145 2.02965 R16 4.03668 -0.00812 0.00000 -0.04889 -0.04878 3.98791 R17 4.42657 -0.00312 0.00000 -0.00690 -0.00700 4.41957 R18 4.50217 0.00770 0.00000 0.03387 0.03401 4.53618 R19 4.70458 0.00416 0.00000 0.05249 0.05283 4.75740 R20 4.37979 0.00361 0.00000 0.01541 0.01536 4.39514 R21 4.80240 -0.00474 0.00000 -0.02768 -0.02790 4.77450 R22 2.02613 0.00005 0.00000 0.00012 0.00012 2.02625 R23 2.60898 -0.02182 0.00000 -0.00764 -0.00738 2.60160 R24 2.02240 -0.00550 0.00000 -0.00420 -0.00422 2.01818 R25 2.03210 0.00025 0.00000 -0.00047 -0.00047 2.03163 R26 2.61798 -0.00727 0.00000 -0.00204 -0.00216 2.61582 R27 2.02640 -0.00277 0.00000 -0.00208 -0.00204 2.02436 R28 2.02378 -0.00236 0.00000 -0.00103 -0.00109 2.02269 A1 2.06775 0.00325 0.00000 0.00807 0.00799 2.07574 A2 2.06557 0.00236 0.00000 0.00675 0.00664 2.07221 A3 2.14933 -0.00574 0.00000 -0.01603 -0.01656 2.13277 A4 2.12199 0.00068 0.00000 0.00131 0.00067 2.12267 A5 2.10558 -0.00126 0.00000 -0.00728 -0.00849 2.09709 A6 2.05278 0.00005 0.00000 0.00030 -0.00067 2.05211 A7 2.10565 -0.00070 0.00000 -0.00785 -0.00931 2.09635 A8 2.11984 -0.00061 0.00000 -0.00128 -0.00249 2.11734 A9 2.05384 -0.00023 0.00000 0.00143 0.00025 2.05409 A10 2.12237 -0.00007 0.00000 0.00123 0.00037 2.12274 A11 2.04519 -0.00006 0.00000 -0.00457 -0.00544 2.03975 A12 2.11318 -0.00047 0.00000 -0.00172 -0.00258 2.11060 A13 2.07103 0.00587 0.00000 0.00916 0.00898 2.08001 A14 2.14230 -0.01178 0.00000 -0.01824 -0.01885 2.12346 A15 2.06890 0.00560 0.00000 0.00720 0.00704 2.07594 A16 2.09923 -0.00492 0.00000 -0.01094 -0.01205 2.08718 A17 2.12661 0.00269 0.00000 0.00234 0.00136 2.12796 A18 2.05462 0.00124 0.00000 0.00275 0.00171 2.05633 D1 0.04921 0.00500 0.00000 0.04804 0.04764 0.09685 D2 3.10804 -0.00266 0.00000 -0.03459 -0.03458 3.07347 D3 -3.12785 0.00067 0.00000 0.00726 0.00680 -3.12104 D4 -0.06902 -0.00700 0.00000 -0.07538 -0.07541 -0.14443 D5 -3.09649 0.00941 0.00000 0.04269 0.04236 -3.05413 D6 -0.05134 -0.00985 0.00000 -0.05319 -0.05325 -0.10458 D7 0.08053 0.01372 0.00000 0.08340 0.08308 0.16361 D8 3.12568 -0.00554 0.00000 -0.01247 -0.01252 3.11316 D9 0.03518 0.00377 0.00000 0.03740 0.03737 0.07254 D10 3.12923 -0.00377 0.00000 -0.00932 -0.00940 3.11983 D11 3.09944 -0.00574 0.00000 -0.04243 -0.04228 3.05716 D12 -0.08970 -0.01328 0.00000 -0.08914 -0.08905 -0.17874 D13 0.07199 0.01235 0.00000 0.07456 0.07451 0.14650 D14 3.13244 -0.00220 0.00000 -0.01199 -0.01182 3.12062 D15 -3.11709 0.00483 0.00000 0.02795 0.02790 -3.08919 D16 -0.05664 -0.00972 0.00000 -0.05860 -0.05842 -0.11507 Item Value Threshold Converged? Maximum Force 0.021821 0.000450 NO RMS Force 0.007369 0.000300 NO Maximum Displacement 0.123099 0.001800 NO RMS Displacement 0.043251 0.001200 NO Predicted change in Energy=-1.326377D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044930 -0.012714 -0.001213 2 1 0 0.084826 0.013030 1.073048 3 6 0 1.225683 -0.014773 -0.712505 4 1 0 2.177298 -0.079774 -0.222262 5 1 0 1.210761 -0.102699 -1.774833 6 6 0 -1.190222 0.046645 -0.622631 7 1 0 -1.262229 -0.057916 -1.685724 8 1 0 -2.102119 0.021379 -0.055730 9 1 0 2.167099 1.965590 -2.087442 10 6 0 1.350338 2.014215 -1.394447 11 6 0 0.044036 2.089835 -1.822444 12 1 0 1.598759 2.144626 -0.363988 13 1 0 -0.166735 2.032508 -2.875113 14 6 0 -1.012427 2.127043 -0.928796 15 1 0 -0.815513 2.232843 0.118867 16 1 0 -2.028433 2.204839 -1.256446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075310 0.000000 3 C 1.378448 2.119086 0.000000 4 H 2.144843 2.462698 1.072442 0.000000 5 H 2.124379 3.064564 1.066065 1.828987 0.000000 6 C 1.383939 2.121840 2.418356 3.393592 2.667320 7 H 2.132671 3.070897 2.671839 3.737986 2.475000 8 H 2.148012 2.461085 3.392187 4.283850 3.734419 9 H 3.573464 4.258762 2.588157 2.768124 2.300028 10 C 2.784534 3.419765 2.144149 2.538241 2.155341 11 C 2.781653 3.563517 2.656620 3.437817 2.484093 12 H 2.683301 2.983415 2.218931 2.302769 2.681696 13 H 3.533700 4.441796 3.287410 4.122358 2.768975 14 C 2.560659 3.111333 3.105366 3.942534 3.260383 15 H 2.407760 2.578496 3.147926 3.797562 3.625830 16 H 3.285116 3.833592 3.976408 4.896648 4.010715 6 7 8 9 10 6 C 0.000000 7 H 1.070646 0.000000 8 H 1.074045 1.835370 0.000000 9 H 4.135170 4.002031 5.112146 0.000000 10 C 3.304766 3.347249 4.205118 1.072243 0.000000 11 C 2.671623 2.517510 3.464934 2.143142 1.376708 12 H 3.499548 3.844922 4.277815 1.823557 1.067973 13 H 3.172515 2.642845 3.967276 2.464079 2.119957 14 C 2.110309 2.325809 2.526558 3.387907 2.410854 15 H 2.338736 2.950200 2.564451 3.719570 2.651194 16 H 2.400441 2.427222 2.492918 4.283724 3.386957 11 12 13 14 15 11 C 0.000000 12 H 2.132430 0.000000 13 H 1.075092 3.071691 0.000000 14 C 1.384234 2.671630 2.124213 0.000000 15 H 2.127901 2.463664 3.070011 1.071246 0.000000 16 H 2.151443 3.735857 2.472995 1.070362 1.833970 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 1.175862 0.694417 0.280094 2 1 0 1.629037 0.914155 1.230167 3 6 0 0.206391 1.543749 -0.208658 4 1 0 -0.042478 2.459604 0.290749 5 1 0 -0.211346 1.379608 -1.175637 6 6 0 1.523250 -0.478423 -0.367251 7 1 0 1.147983 -0.681391 -1.349219 8 1 0 2.298864 -1.116997 0.012508 9 1 0 -2.326770 1.030349 -0.343093 10 6 0 -1.597017 0.455509 0.192374 11 6 0 -1.133428 -0.748932 -0.286930 12 1 0 -1.351139 0.785365 1.177922 13 1 0 -1.461285 -1.090005 -1.252333 14 6 0 -0.172753 -1.479504 0.390914 15 1 0 0.126388 -1.176310 1.373845 16 1 0 0.176910 -2.425270 0.031836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6647188 3.9611368 2.4813552 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 232.3580163316 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) = -231.588043849 A.U. after 14 cycles Convg = 0.2664D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014375378 -0.041368192 -0.000244360 2 1 -0.000303513 0.001465822 0.000083484 3 6 -0.008723228 0.005947598 -0.001129620 4 1 -0.000316541 -0.003245000 -0.000476669 5 1 0.002745947 -0.026561607 0.001624526 6 6 0.007837677 0.033881248 -0.003656485 7 1 -0.003576515 -0.017222706 0.002895795 8 1 0.000641760 -0.003763651 -0.001268611 9 1 0.000216794 0.000734861 -0.000134352 10 6 -0.014688898 -0.008955487 0.008188553 11 6 0.007900935 0.040800368 -0.001576561 12 1 0.002259438 0.020950411 -0.002569107 13 1 -0.000024714 -0.001366707 -0.000070935 14 6 -0.003871831 -0.030686276 0.001727159 15 1 -0.003783310 0.018210907 -0.002938436 16 1 -0.000689380 0.011178411 -0.000454383 ------------------------------------------------------------------- Cartesian Forces: Max 0.041368192 RMS 0.013151248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014060350 RMS 0.005667863 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05743 0.01070 0.01391 0.01634 0.01779 Eigenvalues --- 0.02077 0.02280 0.02363 0.02442 0.02541 Eigenvalues --- 0.02872 0.03239 0.03602 0.04797 0.05290 Eigenvalues --- 0.07699 0.09987 0.11162 0.11905 0.12003 Eigenvalues --- 0.12341 0.12582 0.13111 0.15392 0.15738 Eigenvalues --- 0.16299 0.18138 0.22181 0.32454 0.37055 Eigenvalues --- 0.37330 0.38583 0.39111 0.39287 0.39329 Eigenvalues --- 0.40161 0.40286 0.40571 0.40750 0.47191 Eigenvalues --- 0.49832 0.546751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00147 -0.14394 0.13388 -0.14718 -0.04054 R6 R7 R8 R9 R10 1 -0.01224 0.00424 0.45376 0.17115 -0.06110 R11 R12 R13 R14 R15 1 0.28434 -0.04940 -0.03652 0.00492 0.01460 R16 R17 R18 R19 R20 1 -0.36297 -0.05968 -0.11005 -0.04361 -0.03385 R21 R22 R23 R24 R25 1 -0.21073 0.00348 -0.12718 0.00166 0.00243 R26 R27 R28 A1 A2 1 0.14499 0.00348 0.00614 0.03275 -0.01502 A3 A4 A5 A6 A7 1 -0.02081 0.04243 0.02915 -0.03038 -0.02756 A8 A9 A10 A11 A12 1 -0.02878 0.00760 -0.00503 0.00170 0.02709 A13 A14 A15 A16 A17 1 -0.01099 0.07308 -0.05659 -0.01840 -0.05066 A18 D1 D2 D3 D4 1 0.02187 -0.18316 0.11210 -0.23152 0.06374 D5 D6 D7 D8 D9 1 0.10744 -0.19234 0.15369 -0.14609 -0.10344 D10 D11 D12 D13 D14 1 -0.03817 0.08033 0.14561 0.08281 -0.24983 D15 D16 1 0.15031 -0.18233 RFO step: Lambda0=3.360187433D-04 Lambda=-3.03119048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.03766992 RMS(Int)= 0.00103485 Iteration 2 RMS(Cart)= 0.00083723 RMS(Int)= 0.00048824 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00048824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00011 0.00000 -0.00034 -0.00034 2.03171 R2 2.60489 -0.00982 0.00000 -0.00146 -0.00148 2.60340 R3 2.61526 -0.00163 0.00000 -0.00114 -0.00109 2.61418 R4 4.83894 0.00770 0.00000 0.03902 0.03892 4.87787 R5 4.55001 0.01284 0.00000 0.10732 0.10740 4.65741 R6 2.02662 -0.00080 0.00000 0.00090 0.00070 2.02732 R7 2.01457 -0.00347 0.00000 -0.00141 -0.00137 2.01320 R8 4.05185 -0.00402 0.00000 -0.05170 -0.05173 4.00012 R9 5.02028 0.00389 0.00000 -0.00182 -0.00240 5.01788 R10 4.19317 0.01231 0.00000 0.09091 0.09092 4.28409 R11 4.79658 0.00091 0.00000 -0.02784 -0.02749 4.76909 R12 4.07301 0.01406 0.00000 0.09217 0.09197 4.16498 R13 4.69426 0.00800 0.00000 0.07494 0.07522 4.76947 R14 2.02323 -0.00240 0.00000 -0.00093 -0.00089 2.02234 R15 2.02965 0.00121 0.00000 0.00081 0.00086 2.03051 R16 3.98791 -0.00711 0.00000 -0.04506 -0.04497 3.94294 R17 4.41957 -0.00214 0.00000 -0.00098 -0.00102 4.41855 R18 4.53618 0.00584 0.00000 0.02951 0.02966 4.56583 R19 4.75740 0.00501 0.00000 0.06206 0.06224 4.81965 R20 4.39514 0.00266 0.00000 0.01508 0.01495 4.41009 R21 4.77450 -0.00412 0.00000 -0.02597 -0.02606 4.74844 R22 2.02625 0.00022 0.00000 0.00052 0.00052 2.02676 R23 2.60160 -0.01330 0.00000 -0.00125 -0.00106 2.60054 R24 2.01818 -0.00321 0.00000 -0.00147 -0.00148 2.01670 R25 2.03163 0.00015 0.00000 -0.00028 -0.00028 2.03135 R26 2.61582 -0.00377 0.00000 -0.00059 -0.00064 2.61518 R27 2.02436 -0.00181 0.00000 -0.00136 -0.00135 2.02301 R28 2.02269 -0.00118 0.00000 0.00040 0.00033 2.02302 A1 2.07574 0.00237 0.00000 0.00448 0.00430 2.08004 A2 2.07221 0.00169 0.00000 0.00425 0.00405 2.07627 A3 2.13277 -0.00436 0.00000 -0.01168 -0.01221 2.12055 A4 2.12267 0.00053 0.00000 -0.00182 -0.00257 2.12010 A5 2.09709 -0.00121 0.00000 -0.00665 -0.00788 2.08921 A6 2.05211 -0.00034 0.00000 -0.00324 -0.00423 2.04788 A7 2.09635 -0.00114 0.00000 -0.00642 -0.00760 2.08875 A8 2.11734 -0.00067 0.00000 -0.00375 -0.00481 2.11254 A9 2.05409 -0.00070 0.00000 -0.00404 -0.00511 2.04898 A10 2.12274 -0.00031 0.00000 -0.00206 -0.00305 2.11969 A11 2.03975 -0.00034 0.00000 -0.00484 -0.00585 2.03390 A12 2.11060 -0.00049 0.00000 -0.00410 -0.00509 2.10551 A13 2.08001 0.00353 0.00000 0.00406 0.00384 2.08385 A14 2.12346 -0.00742 0.00000 -0.01110 -0.01166 2.11180 A15 2.07594 0.00336 0.00000 0.00325 0.00304 2.07898 A16 2.08718 -0.00349 0.00000 -0.00740 -0.00844 2.07874 A17 2.12796 0.00140 0.00000 -0.00236 -0.00330 2.12467 A18 2.05633 0.00031 0.00000 -0.00210 -0.00312 2.05321 D1 0.09685 0.00443 0.00000 0.04870 0.04838 0.14522 D2 3.07347 -0.00295 0.00000 -0.03632 -0.03615 3.03732 D3 -3.12104 -0.00005 0.00000 0.00319 0.00283 -3.11821 D4 -0.14443 -0.00743 0.00000 -0.08183 -0.08169 -0.22611 D5 -3.05413 0.00715 0.00000 0.03740 0.03722 -3.01692 D6 -0.10458 -0.00839 0.00000 -0.05070 -0.05065 -0.15524 D7 0.16361 0.01160 0.00000 0.08281 0.08265 0.24626 D8 3.11316 -0.00395 0.00000 -0.00529 -0.00522 3.10794 D9 0.07254 0.00376 0.00000 0.04185 0.04177 0.11431 D10 3.11983 -0.00251 0.00000 -0.00526 -0.00538 3.11445 D11 3.05716 -0.00508 0.00000 -0.04354 -0.04341 3.01374 D12 -0.17874 -0.01134 0.00000 -0.09065 -0.09056 -0.26931 D13 0.14650 0.01055 0.00000 0.07608 0.07595 0.22244 D14 3.12062 -0.00208 0.00000 -0.00825 -0.00803 3.11259 D15 -3.08919 0.00431 0.00000 0.02912 0.02897 -3.06022 D16 -0.11507 -0.00833 0.00000 -0.05522 -0.05501 -0.17007 Item Value Threshold Converged? Maximum Force 0.014060 0.000450 NO RMS Force 0.005668 0.000300 NO Maximum Displacement 0.100944 0.001800 NO RMS Displacement 0.037770 0.001200 NO Predicted change in Energy=-1.066082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062012 -0.023029 -0.004536 2 1 0 0.119951 0.015144 1.068355 3 6 0 1.226501 -0.017368 -0.740666 4 1 0 2.186623 -0.108459 -0.270776 5 1 0 1.184068 -0.150964 -1.796744 6 6 0 -1.177558 0.066928 -0.612048 7 1 0 -1.262275 -0.084298 -1.668094 8 1 0 -2.082141 0.030977 -0.033269 9 1 0 2.170178 1.962478 -2.034025 10 6 0 1.337207 2.003842 -1.359681 11 6 0 0.044240 2.100760 -1.820792 12 1 0 1.563624 2.187092 -0.333010 13 1 0 -0.146250 2.029371 -2.876310 14 6 0 -1.025703 2.121372 -0.943315 15 1 0 -0.840099 2.268113 0.100741 16 1 0 -2.034325 2.222720 -1.287488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075132 0.000000 3 C 1.377662 2.120864 0.000000 4 H 2.142931 2.465701 1.072814 0.000000 5 H 2.118345 3.060838 1.065340 1.826336 0.000000 6 C 1.383364 2.123668 2.408972 3.385992 2.651086 7 H 2.127185 3.067342 2.656804 3.721287 2.450630 8 H 2.145026 2.462323 3.383764 4.277639 3.716325 9 H 3.536301 4.197654 2.546192 2.719945 2.344217 10 C 2.751499 3.366302 2.116772 2.523696 2.204011 11 C 2.794563 3.564084 2.655349 3.445723 2.523895 12 H 2.692094 2.960637 2.267042 2.379403 2.784436 13 H 3.535930 4.437156 3.261067 4.098954 2.772917 14 C 2.581256 3.129781 3.112506 3.967807 3.282520 15 H 2.464593 2.633219 3.194092 3.866156 3.680983 16 H 3.329262 3.881275 3.993744 4.927931 4.031348 6 7 8 9 10 6 C 0.000000 7 H 1.070177 0.000000 8 H 1.074499 1.832518 0.000000 9 H 4.101520 4.013095 5.080938 0.000000 10 C 3.261079 3.348545 4.164553 1.072517 0.000000 11 C 2.662767 2.550446 3.464208 2.141075 1.376147 12 H 3.476641 3.863595 4.246207 1.819838 1.067191 13 H 3.168858 2.678225 3.977956 2.465716 2.121665 14 C 2.086513 2.333720 2.512767 3.380613 2.402190 15 H 2.338197 2.973356 2.562304 3.703026 2.635020 16 H 2.416135 2.462367 2.525686 4.278187 3.379400 11 12 13 14 15 11 C 0.000000 12 H 2.128256 0.000000 13 H 1.074942 3.068700 0.000000 14 C 1.383896 2.661090 2.125646 0.000000 15 H 2.121874 2.443888 3.066147 1.070530 0.000000 16 H 2.149352 3.722570 2.475189 1.070535 1.831780 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 1.216597 0.630137 0.285292 2 1 0 1.659632 0.821181 1.246090 3 6 0 0.300205 1.525206 -0.221689 4 1 0 0.116632 2.468959 0.254294 5 1 0 -0.072200 1.395839 -1.211400 6 6 0 1.473593 -0.575166 -0.343114 7 1 0 1.134885 -0.732640 -1.345989 8 1 0 2.211962 -1.254296 0.041780 9 1 0 -2.223816 1.199635 -0.301782 10 6 0 -1.533003 0.559535 0.211385 11 6 0 -1.186865 -0.673555 -0.292063 12 1 0 -1.300890 0.819828 1.219982 13 1 0 -1.532488 -0.960718 -1.268579 14 6 0 -0.270280 -1.478483 0.361489 15 1 0 0.016816 -1.233391 1.363257 16 1 0 -0.012022 -2.450439 -0.005458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6530064 4.0045572 2.4938796 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 232.6593973804 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) = -231.598561984 A.U. after 13 cycles Convg = 0.8663D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010363036 -0.034920943 0.000514080 2 1 -0.000193185 0.001295918 0.000054684 3 6 -0.005853424 0.006746826 -0.000974642 4 1 -0.000176759 -0.002264381 -0.000603740 5 1 0.002832135 -0.022182808 0.000277199 6 6 0.005795131 0.027417550 -0.002787307 7 1 -0.003833073 -0.014395891 0.002381122 8 1 0.000524862 -0.002631956 -0.001469165 9 1 0.000316631 0.001173602 -0.000188725 10 6 -0.009772253 -0.008924972 0.006073091 11 6 0.005409902 0.034330801 -0.001318775 12 1 0.002281922 0.016815150 -0.001351258 13 1 0.000048127 -0.001167045 -0.000047220 14 6 -0.002917609 -0.025685897 0.001730320 15 1 -0.003963739 0.015782681 -0.002000711 16 1 -0.000861703 0.008611367 -0.000288955 ------------------------------------------------------------------- Cartesian Forces: Max 0.034920943 RMS 0.010873023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010797513 RMS 0.004359483 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.05683 0.01213 0.01385 0.01623 0.01771 Eigenvalues --- 0.02099 0.02275 0.02375 0.02440 0.02539 Eigenvalues --- 0.02965 0.03230 0.03591 0.04782 0.05272 Eigenvalues --- 0.07724 0.09948 0.11106 0.11868 0.11964 Eigenvalues --- 0.12320 0.12523 0.12968 0.15371 0.15669 Eigenvalues --- 0.16272 0.18136 0.22129 0.32428 0.37020 Eigenvalues --- 0.37304 0.38527 0.39080 0.39249 0.39285 Eigenvalues --- 0.40003 0.40271 0.40527 0.40756 0.47175 Eigenvalues --- 0.49827 0.546571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00152 -0.14406 0.13159 -0.14459 -0.03256 R6 R7 R8 R9 R10 1 -0.01041 0.00392 0.45159 0.17142 -0.05432 R11 R12 R13 R14 R15 1 0.27784 -0.04345 -0.03167 0.00504 0.01495 R16 R17 R18 R19 R20 1 -0.36921 -0.06012 -0.11166 -0.03882 -0.03437 R21 R22 R23 R24 R25 1 -0.21550 0.00330 -0.12814 0.00134 0.00236 R26 R27 R28 A1 A2 1 0.14393 0.00284 0.00692 0.03256 -0.01507 A3 A4 A5 A6 A7 1 -0.02264 0.04796 0.03527 -0.02210 -0.03719 A8 A9 A10 A11 A12 1 -0.03696 0.00067 -0.00070 0.00556 0.03090 A13 A14 A15 A16 A17 1 -0.00940 0.07322 -0.05556 -0.02797 -0.05986 A18 D1 D2 D3 D4 1 0.01455 -0.17737 0.10776 -0.22779 0.05734 D5 D6 D7 D8 D9 1 0.11024 -0.19524 0.15731 -0.14817 -0.10131 D10 D11 D12 D13 D14 1 -0.03808 0.07639 0.13963 0.08446 -0.25397 D15 D16 1 0.15116 -0.18727 RFO step: Lambda0=2.700079521D-04 Lambda=-2.26994350D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03312649 RMS(Int)= 0.00088090 Iteration 2 RMS(Cart)= 0.00069130 RMS(Int)= 0.00047368 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00047368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03171 0.00009 0.00000 -0.00023 -0.00023 2.03148 R2 2.60340 -0.00586 0.00000 0.00206 0.00203 2.60543 R3 2.61418 -0.00050 0.00000 0.00006 0.00016 2.61434 R4 4.87787 0.00569 0.00000 0.03703 0.03686 4.91473 R5 4.65741 0.01080 0.00000 0.11232 0.11240 4.76981 R6 2.02732 -0.00048 0.00000 0.00116 0.00102 2.02835 R7 2.01320 -0.00162 0.00000 0.00123 0.00126 2.01446 R8 4.00012 -0.00281 0.00000 -0.05083 -0.05077 3.94935 R9 5.01788 0.00254 0.00000 -0.00231 -0.00282 5.01506 R10 4.28409 0.00969 0.00000 0.08077 0.08078 4.36487 R11 4.76909 0.00044 0.00000 -0.02789 -0.02764 4.74145 R12 4.16498 0.01062 0.00000 0.08465 0.08446 4.24944 R13 4.76947 0.00711 0.00000 0.08267 0.08298 4.85245 R14 2.02234 -0.00139 0.00000 0.00009 0.00015 2.02250 R15 2.03051 0.00077 0.00000 0.00060 0.00063 2.03114 R16 3.94294 -0.00580 0.00000 -0.04029 -0.04021 3.90273 R17 4.41855 -0.00125 0.00000 0.00604 0.00602 4.42457 R18 4.56583 0.00420 0.00000 0.02483 0.02500 4.59083 R19 4.81965 0.00516 0.00000 0.07118 0.07129 4.89093 R20 4.41009 0.00189 0.00000 0.01628 0.01611 4.42621 R21 4.74844 -0.00331 0.00000 -0.02502 -0.02507 4.72337 R22 2.02676 0.00032 0.00000 0.00092 0.00092 2.02768 R23 2.60054 -0.00790 0.00000 0.00249 0.00264 2.60318 R24 2.01670 -0.00153 0.00000 0.00088 0.00088 2.01758 R25 2.03135 0.00012 0.00000 -0.00008 -0.00008 2.03126 R26 2.61518 -0.00171 0.00000 0.00026 0.00024 2.61543 R27 2.02301 -0.00105 0.00000 -0.00051 -0.00051 2.02250 R28 2.02302 -0.00042 0.00000 0.00144 0.00135 2.02436 A1 2.08004 0.00167 0.00000 0.00153 0.00128 2.08132 A2 2.07627 0.00115 0.00000 0.00200 0.00174 2.07801 A3 2.12055 -0.00328 0.00000 -0.00872 -0.00929 2.11126 A4 2.12010 0.00029 0.00000 -0.00485 -0.00565 2.11445 A5 2.08921 -0.00099 0.00000 -0.00589 -0.00710 2.08211 A6 2.04788 -0.00066 0.00000 -0.00714 -0.00813 2.03975 A7 2.08875 -0.00124 0.00000 -0.00521 -0.00618 2.08257 A8 2.11254 -0.00060 0.00000 -0.00509 -0.00597 2.10657 A9 2.04898 -0.00100 0.00000 -0.00872 -0.00963 2.03935 A10 2.11969 -0.00055 0.00000 -0.00533 -0.00640 2.11329 A11 2.03390 -0.00053 0.00000 -0.00599 -0.00712 2.02678 A12 2.10551 -0.00049 0.00000 -0.00633 -0.00740 2.09811 A13 2.08385 0.00196 0.00000 0.00041 0.00016 2.08401 A14 2.11180 -0.00449 0.00000 -0.00672 -0.00726 2.10454 A15 2.07898 0.00189 0.00000 0.00045 0.00020 2.07918 A16 2.07874 -0.00232 0.00000 -0.00453 -0.00550 2.07324 A17 2.12467 0.00049 0.00000 -0.00586 -0.00670 2.11797 A18 2.05321 -0.00040 0.00000 -0.00698 -0.00795 2.04526 D1 0.14522 0.00378 0.00000 0.04863 0.04834 0.19356 D2 3.03732 -0.00278 0.00000 -0.03665 -0.03641 3.00091 D3 -3.11821 -0.00051 0.00000 -0.00101 -0.00131 -3.11952 D4 -0.22611 -0.00707 0.00000 -0.08629 -0.08606 -0.31217 D5 -3.01692 0.00527 0.00000 0.03344 0.03333 -2.98359 D6 -0.15524 -0.00671 0.00000 -0.04703 -0.04693 -0.20217 D7 0.24626 0.00952 0.00000 0.08300 0.08292 0.32918 D8 3.10794 -0.00247 0.00000 0.00254 0.00265 3.11059 D9 0.11431 0.00352 0.00000 0.04581 0.04567 0.15998 D10 3.11445 -0.00157 0.00000 -0.00234 -0.00250 3.11195 D11 3.01374 -0.00427 0.00000 -0.04237 -0.04220 2.97154 D12 -0.26931 -0.00936 0.00000 -0.09052 -0.09037 -0.35967 D13 0.22244 0.00876 0.00000 0.07935 0.07917 0.30161 D14 3.11259 -0.00168 0.00000 -0.00238 -0.00212 3.11047 D15 -3.06022 0.00369 0.00000 0.03133 0.03114 -3.02908 D16 -0.17007 -0.00675 0.00000 -0.05040 -0.05015 -0.22022 Item Value Threshold Converged? Maximum Force 0.010798 0.000450 NO RMS Force 0.004359 0.000300 NO Maximum Displacement 0.087409 0.001800 NO RMS Displacement 0.033202 0.001200 NO Predicted change in Energy=-8.341574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075949 -0.036357 -0.009001 2 1 0 0.150365 0.014101 1.062243 3 6 0 1.228137 -0.017685 -0.765986 4 1 0 2.193490 -0.131180 -0.310678 5 1 0 1.166081 -0.197219 -1.814934 6 6 0 -1.167819 0.084292 -0.602642 7 1 0 -1.269607 -0.109638 -1.650250 8 1 0 -2.064484 0.040743 -0.011578 9 1 0 2.172119 1.962925 -1.991463 10 6 0 1.328377 1.992397 -1.329217 11 6 0 0.045615 2.113231 -1.816602 12 1 0 1.539530 2.224890 -0.308800 13 1 0 -0.127091 2.030197 -2.874282 14 6 0 -1.037667 2.115047 -0.955195 15 1 0 -0.868759 2.302374 0.084920 16 1 0 -2.038184 2.236561 -1.318195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075011 0.000000 3 C 1.378736 2.122505 0.000000 4 H 2.141023 2.465842 1.073355 0.000000 5 H 2.115575 3.058510 1.066009 1.822832 0.000000 6 C 1.383447 2.124706 2.403682 3.380838 2.644994 7 H 2.123579 3.064188 2.651246 3.713214 2.442819 8 H 2.141823 2.461576 3.378447 4.271927 3.707461 9 H 3.510158 4.148557 2.513108 2.685288 2.389455 10 C 2.725323 3.319706 2.089905 2.509067 2.248706 11 C 2.808749 3.564417 2.653857 3.452325 2.567805 12 H 2.710201 2.949090 2.309790 2.445144 2.876546 13 H 3.538602 4.431462 3.236568 4.077831 2.784940 14 C 2.600762 3.145703 3.117405 3.987644 3.307904 15 H 2.524075 2.688860 3.240939 3.931418 3.741387 16 H 3.368932 3.923718 4.006921 4.952610 4.054299 6 7 8 9 10 6 C 0.000000 7 H 1.070258 0.000000 8 H 1.074830 1.827482 0.000000 9 H 4.075939 4.032049 5.056039 0.000000 10 C 3.224868 3.357251 4.129967 1.073005 0.000000 11 C 2.657578 2.588171 3.464945 2.138968 1.377542 12 H 3.463849 3.891113 4.224661 1.816631 1.067656 13 H 3.167020 2.717074 3.988295 2.463790 2.122979 14 C 2.065236 2.342247 2.499501 3.376346 2.398561 15 H 2.341381 2.998215 2.560087 3.697773 2.631211 16 H 2.429365 2.491108 2.555300 4.272565 3.375421 11 12 13 14 15 11 C 0.000000 12 H 2.125493 0.000000 13 H 1.074899 3.065490 0.000000 14 C 1.384025 2.659293 2.125851 0.000000 15 H 2.118405 2.441491 3.062846 1.070261 0.000000 16 H 2.146122 3.717399 2.473109 1.071247 1.827736 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 1.262888 0.547923 0.287716 2 1 0 1.696322 0.707069 1.258517 3 6 0 0.408000 1.496524 -0.232125 4 1 0 0.304415 2.461442 0.226457 5 1 0 0.080011 1.405491 -1.242328 6 6 0 1.412895 -0.685203 -0.321237 7 1 0 1.113407 -0.805751 -1.341643 8 1 0 2.101629 -1.410942 0.071458 9 1 0 -2.102029 1.377768 -0.268969 10 6 0 -1.458720 0.676288 0.226429 11 6 0 -1.242488 -0.580740 -0.293905 12 1 0 -1.247919 0.876041 1.253829 13 1 0 -1.602947 -0.813103 -1.279543 14 6 0 -0.383347 -1.464943 0.335054 15 1 0 -0.110476 -1.282000 1.353647 16 1 0 -0.227784 -2.455112 -0.043015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6427578 4.0346857 2.5009558 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 232.7901286639 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) = -231.606791306 A.U. after 13 cycles Convg = 0.8773D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007137382 -0.027717197 0.000795650 2 1 -0.000110872 0.001020313 0.000059933 3 6 -0.003790990 0.006558306 -0.000824556 4 1 -0.000084171 -0.001442223 -0.000623399 5 1 0.002754938 -0.017492790 -0.000294007 6 6 0.004169995 0.020630818 -0.002027389 7 1 -0.003656617 -0.011441925 0.001888308 8 1 0.000342239 -0.001631965 -0.001371292 9 1 0.000370634 0.001302413 -0.000168064 10 6 -0.006361604 -0.008047945 0.004276442 11 6 0.003509662 0.027467323 -0.001100036 12 1 0.002128977 0.012458191 -0.000609726 13 1 0.000072642 -0.000906612 -0.000059859 14 6 -0.001849945 -0.019894089 0.001405647 15 1 -0.003767556 0.013001555 -0.001233150 16 1 -0.000864714 0.006135827 -0.000114504 ------------------------------------------------------------------- Cartesian Forces: Max 0.027717197 RMS 0.008506594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008597985 RMS 0.003239208 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.05631 0.01290 0.01384 0.01612 0.01758 Eigenvalues --- 0.02115 0.02270 0.02386 0.02436 0.02542 Eigenvalues --- 0.03086 0.03219 0.03585 0.04762 0.05245 Eigenvalues --- 0.07719 0.09885 0.11017 0.11807 0.11913 Eigenvalues --- 0.12279 0.12452 0.12807 0.15330 0.15583 Eigenvalues --- 0.16232 0.18115 0.22056 0.32391 0.36975 Eigenvalues --- 0.37272 0.38439 0.38985 0.39192 0.39266 Eigenvalues --- 0.39861 0.40242 0.40459 0.40763 0.47155 Eigenvalues --- 0.49814 0.546311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00157 -0.14406 0.13002 -0.14298 -0.02687 R6 R7 R8 R9 R10 1 -0.00874 0.00387 0.44996 0.17194 -0.04893 R11 R12 R13 R14 R15 1 0.27323 -0.03977 -0.02775 0.00515 0.01505 R16 R17 R18 R19 R20 1 -0.37365 -0.06009 -0.11285 -0.03534 -0.03487 R21 R22 R23 R24 R25 1 -0.21865 0.00315 -0.12912 0.00102 0.00230 R26 R27 R28 A1 A2 1 0.14312 0.00226 0.00738 0.03188 -0.01556 A3 A4 A5 A6 A7 1 -0.02386 0.05333 0.04145 -0.01401 -0.04551 A8 A9 A10 A11 A12 1 -0.04473 -0.00658 0.00359 0.00998 0.03443 A13 A14 A15 A16 A17 1 -0.00813 0.07400 -0.05474 -0.03692 -0.06906 A18 D1 D2 D3 D4 1 0.00660 -0.17207 0.10425 -0.22437 0.05195 D5 D6 D7 D8 D9 1 0.11200 -0.19657 0.15962 -0.14894 -0.09898 D10 D11 D12 D13 D14 1 -0.03750 0.07374 0.13522 0.08536 -0.25614 D15 D16 1 0.15162 -0.18987 RFO step: Lambda0=1.668854738D-04 Lambda=-1.56428741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.02939848 RMS(Int)= 0.00075859 Iteration 2 RMS(Cart)= 0.00060065 RMS(Int)= 0.00044242 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00044242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 0.00010 0.00000 -0.00004 -0.00004 2.03144 R2 2.60543 -0.00310 0.00000 0.00432 0.00429 2.60973 R3 2.61434 0.00011 0.00000 0.00140 0.00153 2.61587 R4 4.91473 0.00406 0.00000 0.03596 0.03573 4.95046 R5 4.76981 0.00860 0.00000 0.11818 0.11825 4.88807 R6 2.02835 -0.00024 0.00000 0.00137 0.00128 2.02962 R7 2.01446 -0.00055 0.00000 0.00303 0.00307 2.01753 R8 3.94935 -0.00181 0.00000 -0.04737 -0.04726 3.90208 R9 5.01506 0.00169 0.00000 0.00107 0.00063 5.01569 R10 4.36487 0.00695 0.00000 0.06618 0.06622 4.43109 R11 4.74145 0.00009 0.00000 -0.02737 -0.02721 4.71424 R12 4.24944 0.00755 0.00000 0.07749 0.07728 4.32672 R13 4.85245 0.00601 0.00000 0.09206 0.09237 4.94482 R14 2.02250 -0.00071 0.00000 0.00095 0.00102 2.02351 R15 2.03114 0.00047 0.00000 0.00053 0.00055 2.03168 R16 3.90273 -0.00434 0.00000 -0.03567 -0.03558 3.86715 R17 4.42457 -0.00053 0.00000 0.01363 0.01361 4.43818 R18 4.59083 0.00280 0.00000 0.01936 0.01957 4.61041 R19 4.89093 0.00480 0.00000 0.08082 0.08087 4.97181 R20 4.42621 0.00128 0.00000 0.01882 0.01866 4.44487 R21 4.72337 -0.00248 0.00000 -0.02554 -0.02556 4.69781 R22 2.02768 0.00036 0.00000 0.00133 0.00133 2.02902 R23 2.60318 -0.00426 0.00000 0.00485 0.00496 2.60814 R24 2.01758 -0.00042 0.00000 0.00271 0.00269 2.02027 R25 2.03126 0.00012 0.00000 0.00015 0.00015 2.03141 R26 2.61543 -0.00048 0.00000 0.00128 0.00128 2.61671 R27 2.02250 -0.00046 0.00000 0.00046 0.00046 2.02296 R28 2.02436 0.00004 0.00000 0.00212 0.00201 2.02637 A1 2.08132 0.00108 0.00000 -0.00123 -0.00155 2.07977 A2 2.07801 0.00070 0.00000 -0.00040 -0.00072 2.07728 A3 2.11126 -0.00235 0.00000 -0.00617 -0.00676 2.10450 A4 2.11445 0.00007 0.00000 -0.00750 -0.00825 2.10620 A5 2.08211 -0.00072 0.00000 -0.00454 -0.00565 2.07646 A6 2.03975 -0.00085 0.00000 -0.01108 -0.01200 2.02775 A7 2.08257 -0.00112 0.00000 -0.00379 -0.00458 2.07798 A8 2.10657 -0.00046 0.00000 -0.00617 -0.00689 2.09968 A9 2.03935 -0.00107 0.00000 -0.01241 -0.01318 2.02616 A10 2.11329 -0.00068 0.00000 -0.00836 -0.00939 2.10391 A11 2.02678 -0.00068 0.00000 -0.00808 -0.00920 2.01758 A12 2.09811 -0.00038 0.00000 -0.00732 -0.00833 2.08978 A13 2.08401 0.00090 0.00000 -0.00268 -0.00295 2.08106 A14 2.10454 -0.00248 0.00000 -0.00334 -0.00386 2.10067 A15 2.07918 0.00091 0.00000 -0.00193 -0.00219 2.07699 A16 2.07324 -0.00140 0.00000 -0.00214 -0.00303 2.07021 A17 2.11797 -0.00004 0.00000 -0.00855 -0.00929 2.10867 A18 2.04526 -0.00084 0.00000 -0.01155 -0.01246 2.03280 D1 0.19356 0.00301 0.00000 0.04618 0.04591 0.23947 D2 3.00091 -0.00235 0.00000 -0.03581 -0.03556 2.96535 D3 -3.11952 -0.00074 0.00000 -0.00648 -0.00674 -3.12626 D4 -0.31217 -0.00609 0.00000 -0.08846 -0.08820 -0.40037 D5 -2.98359 0.00368 0.00000 0.03088 0.03082 -2.95277 D6 -0.20217 -0.00496 0.00000 -0.04263 -0.04252 -0.24469 D7 0.32918 0.00739 0.00000 0.08351 0.08347 0.41264 D8 3.11059 -0.00125 0.00000 0.01000 0.01013 3.12073 D9 0.15998 0.00301 0.00000 0.04764 0.04745 0.20743 D10 3.11195 -0.00090 0.00000 -0.00085 -0.00104 3.11091 D11 2.97154 -0.00331 0.00000 -0.03840 -0.03819 2.93335 D12 -0.35967 -0.00722 0.00000 -0.08689 -0.08668 -0.44635 D13 0.30161 0.00689 0.00000 0.08356 0.08338 0.38499 D14 3.11047 -0.00114 0.00000 0.00469 0.00500 3.11547 D15 -3.02908 0.00299 0.00000 0.03512 0.03492 -2.99416 D16 -0.22022 -0.00504 0.00000 -0.04375 -0.04346 -0.26368 Item Value Threshold Converged? Maximum Force 0.008598 0.000450 NO RMS Force 0.003239 0.000300 NO Maximum Displacement 0.084107 0.001800 NO RMS Displacement 0.029505 0.001200 NO Predicted change in Energy=-6.145442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087262 -0.052388 -0.014534 2 1 0 0.176337 0.010530 1.054910 3 6 0 1.230618 -0.017034 -0.788272 4 1 0 2.198620 -0.148338 -0.341872 5 1 0 1.157628 -0.241726 -1.829438 6 6 0 -1.160482 0.099027 -0.594513 7 1 0 -1.283482 -0.134595 -1.632251 8 1 0 -2.048741 0.051623 0.009333 9 1 0 2.172698 1.966784 -1.959202 10 6 0 1.322728 1.980478 -1.303295 11 6 0 0.047624 2.127785 -1.810521 12 1 0 1.525430 2.255245 -0.290208 13 1 0 -0.109814 2.036185 -2.869954 14 6 0 -1.048583 2.108553 -0.964727 15 1 0 -0.901199 2.336426 0.070807 16 1 0 -2.040591 2.246124 -1.347923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074989 0.000000 3 C 1.381008 2.123578 0.000000 4 H 2.138736 2.462898 1.074031 0.000000 5 H 2.115516 3.057127 1.067633 1.818031 0.000000 6 C 1.384257 2.124974 2.401743 3.377659 2.648544 7 H 2.121958 3.061530 2.654584 3.713529 2.451403 8 H 2.138667 2.458839 3.375660 4.266545 3.707821 9 H 3.493971 4.110627 2.488800 2.662738 2.434075 10 C 2.705518 3.279640 2.064894 2.494671 2.289602 11 C 2.824941 3.565112 2.654188 3.458967 2.616687 12 H 2.733038 2.944170 2.344831 2.496611 2.956243 13 H 3.543219 4.426027 3.216499 4.061060 2.806771 14 C 2.619671 3.159282 3.121540 4.003228 3.337499 15 H 2.586653 2.745785 3.289595 3.994151 3.807436 16 H 3.404239 3.960588 4.016952 4.971569 4.080424 6 7 8 9 10 6 C 0.000000 7 H 1.070798 0.000000 8 H 1.075119 1.820741 0.000000 9 H 4.057214 4.058062 5.036221 0.000000 10 C 3.195084 3.372547 4.100033 1.073709 0.000000 11 C 2.655947 2.630966 3.466563 2.136345 1.380170 12 H 3.457746 3.924589 4.209557 1.813204 1.069079 13 H 3.167667 2.760740 3.998527 2.458485 2.123606 14 C 2.046406 2.352121 2.485974 3.374275 2.398780 15 H 2.348582 3.025308 2.557529 3.702218 2.638315 16 H 2.439723 2.514335 2.580319 4.266556 3.374089 11 12 13 14 15 11 C 0.000000 12 H 2.124032 0.000000 13 H 1.074978 3.062206 0.000000 14 C 1.384704 2.664965 2.125185 0.000000 15 H 2.117355 2.454680 3.060149 1.070505 0.000000 16 H 2.142112 3.719591 2.467500 1.072308 1.821857 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 1.313026 0.440859 0.287614 2 1 0 1.737030 0.562989 1.267873 3 6 0 0.535586 1.452895 -0.240167 4 1 0 0.529100 2.429135 0.207557 5 1 0 0.251431 1.404216 -1.268139 6 6 0 1.333766 -0.811501 -0.301735 7 1 0 1.075268 -0.903588 -1.336774 8 1 0 1.955296 -1.590582 0.101519 9 1 0 -1.950454 1.569999 -0.243962 10 6 0 -1.366973 0.808216 0.237793 11 6 0 -1.299350 -0.464123 -0.292723 12 1 0 -1.180370 0.958940 1.279614 13 1 0 -1.672335 -0.639502 -1.285548 14 6 0 -0.516819 -1.433648 0.311489 15 1 0 -0.262847 -1.316878 1.344854 16 1 0 -0.477542 -2.430920 -0.080622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6322349 4.0526979 2.5023398 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 232.7588821107 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) = -231.612856982 A.U. after 14 cycles Convg = 0.2000D-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 0.004572232 -0.019985230 0.000724708 2 1 -0.000058238 0.000660342 0.000087574 3 6 -0.002253723 0.005373628 -0.000635642 4 1 -0.000019565 -0.000735698 -0.000537128 5 1 0.002426288 -0.012642584 -0.000409592 6 6 0.002735192 0.013998057 -0.001346922 7 1 -0.003063262 -0.008371823 0.001365530 8 1 0.000173842 -0.000828733 -0.001049470 9 1 0.000374365 0.001107286 -0.000078722 10 6 -0.003936964 -0.006255257 0.002698091 11 6 0.002104027 0.020183808 -0.000874102 12 1 0.001781076 0.008191619 -0.000207510 13 1 0.000059678 -0.000596763 -0.000087505 14 6 -0.000925206 -0.013820632 0.000979634 15 1 -0.003199773 0.009854857 -0.000624287 16 1 -0.000769969 0.003867121 -0.000004660 ------------------------------------------------------------------- Cartesian Forces: Max 0.020183808 RMS 0.006078348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006317152 RMS 0.002238645 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.05585 0.01310 0.01395 0.01602 0.01743 Eigenvalues --- 0.02123 0.02262 0.02391 0.02431 0.02550 Eigenvalues --- 0.03173 0.03235 0.03581 0.04738 0.05215 Eigenvalues --- 0.07692 0.09799 0.10899 0.11712 0.11857 Eigenvalues --- 0.12197 0.12383 0.12665 0.15270 0.15483 Eigenvalues --- 0.16179 0.18086 0.21959 0.32341 0.36922 Eigenvalues --- 0.37234 0.38304 0.38838 0.39166 0.39253 Eigenvalues --- 0.39756 0.40183 0.40399 0.40761 0.47130 Eigenvalues --- 0.49798 0.546041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00161 -0.14395 0.12903 -0.14212 -0.02336 R6 R7 R8 R9 R10 1 -0.00728 0.00397 0.44897 0.17285 -0.04524 R11 R12 R13 R14 R15 1 0.27028 -0.03793 -0.02463 0.00526 0.01495 R16 R17 R18 R19 R20 1 -0.37652 -0.05973 -0.11361 -0.03326 -0.03526 R21 R22 R23 R24 R25 1 -0.22058 0.00306 -0.13004 0.00076 0.00225 R26 R27 R28 A1 A2 1 0.14249 0.00175 0.00753 0.03088 -0.01633 A3 A4 A5 A6 A7 1 -0.02473 0.05841 0.04744 -0.00637 -0.05261 A8 A9 A10 A11 A12 1 -0.05184 -0.01384 0.00760 0.01461 0.03783 A13 A14 A15 A16 A17 1 -0.00711 0.07522 -0.05401 -0.04523 -0.07790 A18 D1 D2 D3 D4 1 -0.00173 -0.16733 0.10161 -0.22128 0.04766 D5 D6 D7 D8 D9 1 0.11304 -0.19656 0.16093 -0.14867 -0.09662 D10 D11 D12 D13 D14 1 -0.03660 0.07217 0.13220 0.08553 -0.25664 D15 D16 1 0.15170 -0.19047 RFO step: Lambda0=7.792221432D-05 Lambda=-9.33109243D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.02743626 RMS(Int)= 0.00067315 Iteration 2 RMS(Cart)= 0.00057401 RMS(Int)= 0.00037956 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00037956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03144 0.00012 0.00000 0.00024 0.00024 2.03168 R2 2.60973 -0.00128 0.00000 0.00557 0.00556 2.61528 R3 2.61587 0.00039 0.00000 0.00287 0.00305 2.61892 R4 4.95046 0.00271 0.00000 0.03596 0.03567 4.98613 R5 4.88807 0.00632 0.00000 0.12521 0.12526 5.01332 R6 2.02962 -0.00007 0.00000 0.00149 0.00142 2.03105 R7 2.01753 -0.00003 0.00000 0.00414 0.00419 2.02172 R8 3.90208 -0.00103 0.00000 -0.04138 -0.04125 3.86083 R9 5.01569 0.00116 0.00000 0.00732 0.00694 5.02263 R10 4.43109 0.00439 0.00000 0.04834 0.04844 4.47953 R11 4.71424 -0.00014 0.00000 -0.02719 -0.02708 4.68717 R12 4.32672 0.00492 0.00000 0.07214 0.07192 4.39864 R13 4.94482 0.00469 0.00000 0.10213 0.10243 5.04725 R14 2.02351 -0.00027 0.00000 0.00171 0.00179 2.02530 R15 2.03168 0.00029 0.00000 0.00052 0.00052 2.03220 R16 3.86715 -0.00290 0.00000 -0.03043 -0.03034 3.83680 R17 4.43818 -0.00006 0.00000 0.02151 0.02147 4.45964 R18 4.61041 0.00166 0.00000 0.01283 0.01309 4.62350 R19 4.97181 0.00400 0.00000 0.09124 0.09123 5.06303 R20 4.44487 0.00081 0.00000 0.02243 0.02229 4.46716 R21 4.69781 -0.00168 0.00000 -0.02636 -0.02636 4.67145 R22 2.02902 0.00033 0.00000 0.00165 0.00165 2.03067 R23 2.60814 -0.00195 0.00000 0.00613 0.00622 2.61436 R24 2.02027 0.00016 0.00000 0.00382 0.00377 2.02404 R25 2.03141 0.00013 0.00000 0.00039 0.00039 2.03180 R26 2.61671 0.00019 0.00000 0.00249 0.00251 2.61922 R27 2.02296 -0.00003 0.00000 0.00155 0.00156 2.02452 R28 2.02637 0.00029 0.00000 0.00250 0.00235 2.02872 A1 2.07977 0.00060 0.00000 -0.00387 -0.00423 2.07554 A2 2.07728 0.00033 0.00000 -0.00296 -0.00330 2.07398 A3 2.10450 -0.00151 0.00000 -0.00355 -0.00413 2.10036 A4 2.10620 -0.00006 0.00000 -0.00933 -0.00993 2.09627 A5 2.07646 -0.00043 0.00000 -0.00251 -0.00342 2.07305 A6 2.02775 -0.00085 0.00000 -0.01434 -0.01508 2.01267 A7 2.07798 -0.00087 0.00000 -0.00226 -0.00288 2.07510 A8 2.09968 -0.00030 0.00000 -0.00727 -0.00785 2.09183 A9 2.02616 -0.00091 0.00000 -0.01479 -0.01544 2.01072 A10 2.10391 -0.00062 0.00000 -0.01001 -0.01084 2.09306 A11 2.01758 -0.00075 0.00000 -0.01044 -0.01137 2.00621 A12 2.08978 -0.00019 0.00000 -0.00675 -0.00754 2.08224 A13 2.08106 0.00028 0.00000 -0.00512 -0.00540 2.07567 A14 2.10067 -0.00120 0.00000 -0.00086 -0.00135 2.09932 A15 2.07699 0.00034 0.00000 -0.00384 -0.00409 2.07290 A16 2.07021 -0.00072 0.00000 -0.00007 -0.00084 2.06937 A17 2.10867 -0.00026 0.00000 -0.01041 -0.01100 2.09767 A18 2.03280 -0.00096 0.00000 -0.01538 -0.01619 2.01661 D1 0.23947 0.00210 0.00000 0.04016 0.03993 0.27940 D2 2.96535 -0.00175 0.00000 -0.03437 -0.03414 2.93122 D3 -3.12626 -0.00079 0.00000 -0.01319 -0.01341 -3.13967 D4 -0.40037 -0.00464 0.00000 -0.08772 -0.08748 -0.48786 D5 -2.95277 0.00236 0.00000 0.02977 0.02974 -2.92303 D6 -0.24469 -0.00326 0.00000 -0.03680 -0.03668 -0.28137 D7 0.41264 0.00521 0.00000 0.08316 0.08315 0.49580 D8 3.12073 -0.00041 0.00000 0.01659 0.01673 3.13746 D9 0.20743 0.00223 0.00000 0.04612 0.04594 0.25337 D10 3.11091 -0.00052 0.00000 -0.00143 -0.00161 3.10930 D11 2.93335 -0.00224 0.00000 -0.03121 -0.03096 2.90239 D12 -0.44635 -0.00500 0.00000 -0.07877 -0.07851 -0.52486 D13 0.38499 0.00498 0.00000 0.08789 0.08774 0.47273 D14 3.11547 -0.00057 0.00000 0.01356 0.01392 3.12939 D15 -2.99416 0.00222 0.00000 0.04027 0.04008 -2.95408 D16 -0.26368 -0.00333 0.00000 -0.03406 -0.03374 -0.29742 Item Value Threshold Converged? Maximum Force 0.006317 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.081434 0.001800 NO RMS Displacement 0.027588 0.001200 NO Predicted change in Energy=-4.045294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096786 -0.070192 -0.021443 2 1 0 0.199124 0.005414 1.046120 3 6 0 1.234070 -0.016801 -0.808238 4 1 0 2.203000 -0.160043 -0.365724 5 1 0 1.158738 -0.284819 -1.841227 6 6 0 -1.155165 0.111556 -0.587327 7 1 0 -1.303940 -0.159479 -1.613504 8 1 0 -2.033925 0.064675 0.030777 9 1 0 2.172437 1.972868 -1.934773 10 6 0 1.319187 1.968854 -1.281566 11 6 0 0.049931 2.144739 -1.803117 12 1 0 1.519404 2.275205 -0.274957 13 1 0 -0.094292 2.048185 -2.864199 14 6 0 -1.058956 2.102685 -0.972642 15 1 0 -0.938046 2.371318 0.057390 16 1 0 -2.042301 2.250515 -1.377229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075118 0.000000 3 C 1.383948 2.123735 0.000000 4 H 2.136057 2.456868 1.074785 0.000000 5 H 2.117881 3.056447 1.069848 1.811950 0.000000 6 C 1.385871 2.124503 2.402857 3.376411 2.661489 7 H 2.122420 3.059410 2.666516 3.722309 2.476358 8 H 2.135614 2.453761 3.374964 4.261367 3.717478 9 H 3.484717 4.080510 2.471517 2.648048 2.476588 10 C 2.690704 3.244652 2.043065 2.480342 2.327661 11 C 2.842970 3.566107 2.657861 3.466096 2.670891 12 H 2.754814 2.939445 2.370464 2.531003 3.022748 13 H 3.550394 4.421493 3.202451 4.049223 2.838920 14 C 2.638544 3.171232 3.126855 4.016049 3.372355 15 H 2.652935 2.805039 3.342232 4.056227 3.880246 16 H 3.435044 3.992128 4.024808 4.985630 4.109727 6 7 8 9 10 6 C 0.000000 7 H 1.071744 0.000000 8 H 1.075393 1.812949 0.000000 9 H 4.043888 4.090882 5.019768 0.000000 10 C 3.170795 3.394227 4.073267 1.074584 0.000000 11 C 2.657862 2.679242 3.468759 2.133520 1.383460 12 H 3.454312 3.961144 4.195958 1.809102 1.071074 13 H 3.171771 2.810919 4.009660 2.451034 2.123427 14 C 2.030349 2.363917 2.472023 3.374085 2.401856 15 H 2.359941 3.054619 2.553872 3.715182 2.655161 16 H 2.446651 2.531614 2.600086 4.260512 3.374623 11 12 13 14 15 11 C 0.000000 12 H 2.124063 0.000000 13 H 1.075183 3.059367 0.000000 14 C 1.386033 2.676652 2.124037 0.000000 15 H 2.118707 2.481683 3.058106 1.071331 0.000000 16 H 2.137756 3.728452 2.459015 1.073550 1.814415 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 1.361780 0.301027 0.285417 2 1 0 1.775206 0.379826 1.274734 3 6 0 0.687589 1.386271 -0.246583 4 1 0 0.796685 2.359088 0.197136 5 1 0 0.448366 1.383265 -1.289338 6 6 0 1.226425 -0.955088 -0.284225 7 1 0 1.009714 -1.028265 -1.331276 8 1 0 1.756931 -1.792189 0.133261 9 1 0 -1.752404 1.779152 -0.224738 10 6 0 -1.247796 0.955600 0.246287 11 6 0 -1.353390 -0.315739 -0.288978 12 1 0 -1.082123 1.069355 1.298338 13 1 0 -1.736358 -0.429590 -1.287172 14 6 0 -0.674833 -1.376501 0.290186 15 1 0 -0.447912 -1.329623 1.336158 16 1 0 -0.766750 -2.364447 -0.119721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6197300 4.0599216 2.4980485 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 232.5737682982 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) = -231.616854211 A.U. after 14 cycles Convg = 0.2148D-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 0.002583994 -0.012142061 0.000404606 2 1 -0.000030567 0.000270045 0.000113291 3 6 -0.001144918 0.003373427 -0.000358037 4 1 0.000011811 -0.000171058 -0.000341881 5 1 0.001770898 -0.007793809 -0.000316314 6 6 0.001443442 0.007967734 -0.000705956 7 1 -0.002097258 -0.005235715 0.000802021 8 1 0.000043994 -0.000278571 -0.000588525 9 1 0.000295053 0.000698428 0.000014187 10 6 -0.002119342 -0.003759169 0.001310036 11 6 0.001190541 0.012639747 -0.000594947 12 1 0.001211714 0.004385188 -0.000042572 13 1 0.000029989 -0.000272683 -0.000104796 14 6 -0.000301635 -0.008029060 0.000598680 15 1 -0.002276573 0.006381891 -0.000181669 16 1 -0.000611143 0.001965666 -0.000008125 ------------------------------------------------------------------- Cartesian Forces: Max 0.012639747 RMS 0.003675881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003969816 RMS 0.001333470 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.05539 0.01301 0.01412 0.01592 0.01726 Eigenvalues --- 0.02120 0.02254 0.02390 0.02426 0.02561 Eigenvalues --- 0.03171 0.03300 0.03575 0.04709 0.05183 Eigenvalues --- 0.07651 0.09690 0.10755 0.11572 0.11805 Eigenvalues --- 0.12081 0.12325 0.12562 0.15194 0.15375 Eigenvalues --- 0.16116 0.18061 0.21843 0.32276 0.36863 Eigenvalues --- 0.37196 0.38124 0.38717 0.39154 0.39243 Eigenvalues --- 0.39664 0.40099 0.40366 0.40745 0.47101 Eigenvalues --- 0.49768 0.545671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00165 -0.14364 0.12852 -0.14149 -0.01998 R6 R7 R8 R9 R10 1 -0.00603 0.00410 0.44792 0.17396 -0.04251 R11 R12 R13 R14 R15 1 0.26818 -0.03621 -0.02107 0.00539 0.01469 R16 R17 R18 R19 R20 1 -0.37879 -0.05902 -0.11406 -0.03136 -0.03533 R21 R22 R23 R24 R25 1 -0.22220 0.00303 -0.13070 0.00065 0.00221 R26 R27 R28 A1 A2 1 0.14199 0.00130 0.00745 0.02961 -0.01729 A3 A4 A5 A6 A7 1 -0.02541 0.06287 0.05290 0.00029 -0.05865 A8 A9 A10 A11 A12 1 -0.05834 -0.02102 0.01100 0.01877 0.04091 A13 A14 A15 A16 A17 1 -0.00626 0.07659 -0.05333 -0.05280 -0.08613 A18 D1 D2 D3 D4 1 -0.01014 -0.16276 0.09946 -0.21870 0.04353 D5 D6 D7 D8 D9 1 0.11409 -0.19612 0.16261 -0.14760 -0.09398 D10 D11 D12 D13 D14 1 -0.03572 0.07107 0.12932 0.08610 -0.25588 D15 D16 1 0.15184 -0.19015 RFO step: Lambda0=3.013600816D-05 Lambda=-4.15617660D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.02745307 RMS(Int)= 0.00062584 Iteration 2 RMS(Cart)= 0.00060723 RMS(Int)= 0.00029247 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00029247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03168 0.00013 0.00000 0.00060 0.00060 2.03228 R2 2.61528 -0.00030 0.00000 0.00605 0.00604 2.62132 R3 2.61892 0.00041 0.00000 0.00408 0.00432 2.62323 R4 4.98613 0.00157 0.00000 0.03787 0.03753 5.02366 R5 5.01332 0.00397 0.00000 0.13267 0.13267 5.14599 R6 2.03105 0.00001 0.00000 0.00147 0.00143 2.03248 R7 2.02172 0.00016 0.00000 0.00479 0.00483 2.02655 R8 3.86083 -0.00034 0.00000 -0.03255 -0.03241 3.82842 R9 5.02263 0.00076 0.00000 0.01533 0.01501 5.03764 R10 4.47953 0.00222 0.00000 0.02972 0.02988 4.50941 R11 4.68717 -0.00020 0.00000 -0.02729 -0.02722 4.65995 R12 4.39864 0.00275 0.00000 0.06944 0.06923 4.46787 R13 5.04725 0.00309 0.00000 0.11151 0.11177 5.15903 R14 2.02530 0.00001 0.00000 0.00242 0.00249 2.02779 R15 2.03220 0.00018 0.00000 0.00050 0.00049 2.03269 R16 3.83680 -0.00160 0.00000 -0.02153 -0.02144 3.81536 R17 4.45964 0.00013 0.00000 0.03021 0.03014 4.48978 R18 4.62350 0.00080 0.00000 0.00713 0.00744 4.63094 R19 5.06303 0.00284 0.00000 0.10210 0.10199 5.16503 R20 4.46716 0.00040 0.00000 0.02717 0.02709 4.49425 R21 4.67145 -0.00092 0.00000 -0.02369 -0.02366 4.64779 R22 2.03067 0.00023 0.00000 0.00174 0.00174 2.03241 R23 2.61436 -0.00067 0.00000 0.00661 0.00667 2.62103 R24 2.02404 0.00031 0.00000 0.00410 0.00401 2.02805 R25 2.03180 0.00012 0.00000 0.00063 0.00063 2.03243 R26 2.61922 0.00050 0.00000 0.00357 0.00363 2.62285 R27 2.02452 0.00024 0.00000 0.00270 0.00273 2.02726 R28 2.02872 0.00038 0.00000 0.00264 0.00246 2.03117 A1 2.07554 0.00026 0.00000 -0.00624 -0.00657 2.06897 A2 2.07398 0.00007 0.00000 -0.00545 -0.00576 2.06823 A3 2.10036 -0.00079 0.00000 -0.00045 -0.00095 2.09941 A4 2.09627 -0.00009 0.00000 -0.01026 -0.01066 2.08560 A5 2.07305 -0.00018 0.00000 -0.00005 -0.00071 2.07233 A6 2.01267 -0.00064 0.00000 -0.01588 -0.01640 1.99627 A7 2.07510 -0.00061 0.00000 -0.00059 -0.00103 2.07407 A8 2.09183 -0.00014 0.00000 -0.00819 -0.00861 2.08322 A9 2.01072 -0.00055 0.00000 -0.01545 -0.01596 1.99476 A10 2.09306 -0.00039 0.00000 -0.00974 -0.01029 2.08277 A11 2.00621 -0.00063 0.00000 -0.01161 -0.01225 1.99397 A12 2.08224 -0.00003 0.00000 -0.00516 -0.00563 2.07661 A13 2.07567 -0.00004 0.00000 -0.00693 -0.00719 2.06848 A14 2.09932 -0.00042 0.00000 0.00124 0.00081 2.10013 A15 2.07290 0.00004 0.00000 -0.00527 -0.00547 2.06744 A16 2.06937 -0.00025 0.00000 0.00212 0.00153 2.07090 A17 2.09767 -0.00028 0.00000 -0.01135 -0.01173 2.08594 A18 2.01661 -0.00078 0.00000 -0.01768 -0.01832 1.99828 D1 0.27940 0.00113 0.00000 0.02997 0.02981 0.30921 D2 2.93122 -0.00110 0.00000 -0.03353 -0.03334 2.89787 D3 -3.13967 -0.00072 0.00000 -0.02037 -0.02054 3.12297 D4 -0.48786 -0.00295 0.00000 -0.08387 -0.08370 -0.57155 D5 -2.92303 0.00127 0.00000 0.02962 0.02963 -2.89340 D6 -0.28137 -0.00175 0.00000 -0.02814 -0.02803 -0.30940 D7 0.49580 0.00309 0.00000 0.08004 0.08009 0.57589 D8 3.13746 0.00007 0.00000 0.02228 0.02243 -3.12330 D9 0.25337 0.00133 0.00000 0.04105 0.04092 0.29429 D10 3.10930 -0.00031 0.00000 -0.00317 -0.00332 3.10598 D11 2.90239 -0.00122 0.00000 -0.02210 -0.02183 2.88056 D12 -0.52486 -0.00286 0.00000 -0.06632 -0.06607 -0.59093 D13 0.47273 0.00308 0.00000 0.09054 0.09049 0.56322 D14 3.12939 -0.00013 0.00000 0.02451 0.02490 -3.12890 D15 -2.95408 0.00142 0.00000 0.04612 0.04600 -2.90808 D16 -0.29742 -0.00178 0.00000 -0.01991 -0.01959 -0.31701 Item Value Threshold Converged? Maximum Force 0.003970 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.079309 0.001800 NO RMS Displacement 0.027676 0.001200 NO Predicted change in Energy=-2.082182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105190 -0.088797 -0.029889 2 1 0 0.220107 -0.001190 1.035797 3 6 0 1.238403 -0.018176 -0.826766 4 1 0 2.207282 -0.166256 -0.383899 5 1 0 1.168226 -0.326788 -1.851407 6 6 0 -1.151798 0.121549 -0.580082 7 1 0 -1.331156 -0.184106 -1.592930 8 1 0 -2.019076 0.080005 0.054841 9 1 0 2.172421 1.980146 -1.915623 10 6 0 1.317228 1.958468 -1.263786 11 6 0 0.052613 2.164263 -1.794951 12 1 0 1.519125 2.282990 -0.260954 13 1 0 -0.079854 2.067255 -2.857859 14 6 0 -1.069005 2.098810 -0.980023 15 1 0 -0.979972 2.407710 0.043455 16 1 0 -2.043683 2.248795 -1.407583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075438 0.000000 3 C 1.387145 2.122817 0.000000 4 H 2.133100 2.447784 1.075540 0.000000 5 H 2.122407 3.056286 1.072406 1.805266 0.000000 6 C 1.388156 2.123265 2.406956 3.377090 2.683241 7 H 2.124917 3.057790 2.686479 3.739333 2.516759 8 H 2.132646 2.445978 3.376098 4.256200 3.736061 9 H 3.479938 4.055626 2.459937 2.637126 2.516839 10 C 2.680081 3.214346 2.025913 2.465938 2.364296 11 C 2.862602 3.567965 2.665805 3.473468 2.730039 12 H 2.770917 2.930271 2.386276 2.547054 3.076299 13 H 3.560930 4.419163 3.195647 4.042281 2.881335 14 C 2.658404 3.183605 3.135163 4.027399 3.412922 15 H 2.723142 2.868403 3.400499 4.119044 3.960143 16 H 3.461218 4.019612 4.030954 4.995108 4.140889 6 7 8 9 10 6 C 0.000000 7 H 1.073059 0.000000 8 H 1.075651 1.805032 0.000000 9 H 4.035900 4.130759 5.006188 0.000000 10 C 3.152430 3.422411 4.049485 1.075507 0.000000 11 C 2.664431 2.733215 3.472428 2.131208 1.386989 12 H 3.450725 3.998103 4.179921 1.804561 1.073196 13 H 3.181683 2.869570 4.024123 2.442978 2.122437 14 C 2.019002 2.378253 2.459502 3.375836 2.407140 15 H 2.375890 3.085223 2.549133 3.736091 2.681012 16 H 2.450590 2.541861 2.615901 4.255092 3.376491 11 12 13 14 15 11 C 0.000000 12 H 2.125535 0.000000 13 H 1.075514 3.057317 0.000000 14 C 1.387955 2.692470 2.122660 0.000000 15 H 2.122554 2.520656 3.056754 1.072778 0.000000 16 H 2.133461 3.742930 2.448036 1.074850 1.806169 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 1.398832 0.128524 0.281594 2 1 0 1.798985 0.159713 1.279327 3 6 0 0.858235 1.289078 -0.252299 4 1 0 1.095865 2.238195 0.194347 5 1 0 0.667606 1.331437 -1.306776 6 6 0 1.085620 -1.107061 -0.268137 7 1 0 0.908643 -1.173690 -1.324402 8 1 0 1.499806 -1.998713 0.168248 9 1 0 -1.498614 1.992410 -0.209015 10 6 0 -1.095411 1.108704 0.252728 11 6 0 -1.395116 -0.134993 -0.283120 12 1 0 -0.941929 1.195503 1.311340 13 1 0 -1.783950 -0.182326 -1.284768 14 6 0 -0.851954 -1.286027 0.270517 15 1 0 -0.663987 -1.309737 1.326433 16 1 0 -1.083666 -2.242145 -0.162436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6043610 4.0551223 2.4874997 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 232.2230080198 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) = -231.618915907 A.U. after 14 cycles Convg = 0.2707D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997854 -0.004648909 -0.000031353 2 1 -0.000018896 -0.000055352 0.000101102 3 6 -0.000400402 0.000992484 -0.000059001 4 1 -0.000000568 0.000148868 -0.000071670 5 1 0.000808886 -0.003108187 -0.000139149 6 6 0.000448644 0.002839892 -0.000101751 7 1 -0.000848436 -0.002129300 0.000234858 8 1 -0.000043009 0.000008733 -0.000087261 9 1 0.000119334 0.000232242 0.000047669 10 6 -0.000758477 -0.001062309 0.000276923 11 6 0.000630041 0.005125259 -0.000276058 12 1 0.000490996 0.001359027 -0.000050578 13 1 -0.000003136 -0.000009813 -0.000082412 14 6 -0.000023934 -0.002979627 0.000279151 15 1 -0.001030391 0.002680912 0.000072124 16 1 -0.000368506 0.000606082 -0.000112593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125259 RMS 0.001415281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001606854 RMS 0.000525817 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.05492 0.01280 0.01425 0.01590 0.01714 Eigenvalues --- 0.02107 0.02246 0.02386 0.02421 0.02571 Eigenvalues --- 0.03157 0.03327 0.03567 0.04678 0.05148 Eigenvalues --- 0.07603 0.09565 0.10600 0.11389 0.11762 Eigenvalues --- 0.11974 0.12275 0.12492 0.15109 0.15265 Eigenvalues --- 0.16044 0.18041 0.21710 0.32203 0.36803 Eigenvalues --- 0.37164 0.37941 0.38642 0.39142 0.39235 Eigenvalues --- 0.39552 0.40032 0.40350 0.40717 0.47067 Eigenvalues --- 0.49723 0.545081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00167 -0.14309 0.12845 -0.14064 -0.01521 R6 R7 R8 R9 R10 1 -0.00499 0.00425 0.44678 0.17537 -0.04086 R11 R12 R13 R14 R15 1 0.26638 -0.03360 -0.01621 0.00558 0.01432 R16 R17 R18 R19 R20 1 -0.38063 -0.05763 -0.11461 -0.02846 -0.03490 R21 R22 R23 R24 R25 1 -0.22377 0.00307 -0.13098 0.00076 0.00220 R26 R27 R28 A1 A2 1 0.14169 0.00096 0.00728 0.02811 -0.01842 A3 A4 A5 A6 A7 1 -0.02585 0.06647 0.05768 0.00549 -0.06353 A8 A9 A10 A11 A12 1 -0.06413 -0.02789 0.01357 0.02192 0.04342 A13 A14 A15 A16 A17 1 -0.00566 0.07798 -0.05277 -0.05921 -0.09331 A18 D1 D2 D3 D4 1 -0.01818 -0.15859 0.09758 -0.21700 0.03917 D5 D6 D7 D8 D9 1 0.11550 -0.19563 0.16528 -0.14585 -0.09113 D10 D11 D12 D13 D14 1 -0.03517 0.07018 0.12615 0.08778 -0.25393 D15 D16 1 0.15245 -0.18926 RFO step: Lambda0=8.513678976D-06 Lambda=-7.82146103D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01995444 RMS(Int)= 0.00027802 Iteration 2 RMS(Cart)= 0.00031104 RMS(Int)= 0.00009383 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 0.00009 0.00000 0.00072 0.00072 2.03300 R2 2.62132 -0.00003 0.00000 0.00409 0.00409 2.62542 R3 2.62323 0.00015 0.00000 0.00288 0.00301 2.62625 R4 5.02366 0.00059 0.00000 0.03001 0.02984 5.05350 R5 5.14599 0.00161 0.00000 0.09502 0.09499 5.24098 R6 2.03248 -0.00001 0.00000 0.00086 0.00085 2.03333 R7 2.02655 0.00013 0.00000 0.00347 0.00349 2.03004 R8 3.82842 0.00021 0.00000 -0.01294 -0.01287 3.81555 R9 5.03764 0.00039 0.00000 0.01761 0.01751 5.05515 R10 4.50941 0.00062 0.00000 0.00940 0.00949 4.51890 R11 4.65995 -0.00008 0.00000 -0.01722 -0.01720 4.64274 R12 4.46787 0.00100 0.00000 0.04758 0.04750 4.51537 R13 5.15903 0.00129 0.00000 0.08162 0.08170 5.24073 R14 2.02779 0.00014 0.00000 0.00209 0.00211 2.02990 R15 2.03269 0.00013 0.00000 0.00046 0.00044 2.03313 R16 3.81536 -0.00054 0.00000 -0.00278 -0.00275 3.81261 R17 4.48978 0.00008 0.00000 0.02762 0.02758 4.51736 R18 4.63094 0.00027 0.00000 0.00631 0.00648 4.63743 R19 5.16503 0.00135 0.00000 0.07668 0.07658 5.24161 R20 4.49425 0.00007 0.00000 0.02298 0.02299 4.51724 R21 4.64779 -0.00025 0.00000 -0.00803 -0.00800 4.63979 R22 2.03241 0.00007 0.00000 0.00102 0.00102 2.03343 R23 2.62103 -0.00016 0.00000 0.00439 0.00441 2.62544 R24 2.02805 0.00013 0.00000 0.00233 0.00228 2.03033 R25 2.03243 0.00008 0.00000 0.00060 0.00060 2.03302 R26 2.62285 0.00047 0.00000 0.00278 0.00283 2.62568 R27 2.02726 0.00030 0.00000 0.00265 0.00268 2.02994 R28 2.03117 0.00030 0.00000 0.00189 0.00179 2.03296 A1 2.06897 0.00006 0.00000 -0.00559 -0.00569 2.06327 A2 2.06823 -0.00005 0.00000 -0.00510 -0.00519 2.06304 A3 2.09941 -0.00023 0.00000 0.00277 0.00262 2.10203 A4 2.08560 -0.00009 0.00000 -0.00741 -0.00751 2.07809 A5 2.07233 0.00000 0.00000 0.00202 0.00184 2.07418 A6 1.99627 -0.00025 0.00000 -0.01000 -0.01013 1.98613 A7 2.07407 -0.00036 0.00000 0.00064 0.00055 2.07462 A8 2.08322 -0.00002 0.00000 -0.00573 -0.00585 2.07737 A9 1.99476 -0.00009 0.00000 -0.00905 -0.00921 1.98556 A10 2.08277 -0.00013 0.00000 -0.00536 -0.00549 2.07728 A11 1.99397 -0.00030 0.00000 -0.00725 -0.00740 1.98657 A12 2.07661 0.00004 0.00000 -0.00199 -0.00207 2.07453 A13 2.06848 -0.00011 0.00000 -0.00544 -0.00553 2.06295 A14 2.10013 -0.00001 0.00000 0.00253 0.00238 2.10251 A15 2.06744 -0.00006 0.00000 -0.00422 -0.00427 2.06317 A16 2.07090 0.00000 0.00000 0.00325 0.00307 2.07397 A17 2.08594 -0.00020 0.00000 -0.00803 -0.00810 2.07784 A18 1.99828 -0.00034 0.00000 -0.01175 -0.01195 1.98634 D1 0.30921 0.00026 0.00000 0.00946 0.00943 0.31864 D2 2.89787 -0.00048 0.00000 -0.02381 -0.02375 2.87412 D3 3.12297 -0.00050 0.00000 -0.01851 -0.01857 3.10440 D4 -0.57155 -0.00123 0.00000 -0.05179 -0.05175 -0.62331 D5 -2.89340 0.00042 0.00000 0.02064 0.02066 -2.87274 D6 -0.30940 -0.00052 0.00000 -0.00966 -0.00962 -0.31902 D7 0.57589 0.00115 0.00000 0.04869 0.04875 0.62463 D8 -3.12330 0.00021 0.00000 0.01839 0.01847 -3.10483 D9 0.29429 0.00046 0.00000 0.02173 0.02171 0.31600 D10 3.10598 -0.00016 0.00000 -0.00326 -0.00331 3.10267 D11 2.88056 -0.00039 0.00000 -0.00910 -0.00898 2.87158 D12 -0.59093 -0.00102 0.00000 -0.03409 -0.03400 -0.62494 D13 0.56322 0.00126 0.00000 0.06047 0.06051 0.62373 D14 -3.12890 0.00009 0.00000 0.02432 0.02451 -3.10439 D15 -2.90808 0.00063 0.00000 0.03527 0.03525 -2.87283 D16 -0.31701 -0.00054 0.00000 -0.00088 -0.00075 -0.31776 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.060486 0.001800 NO RMS Displacement 0.020095 0.001200 NO Predicted change in Energy=-4.031717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110387 -0.101678 -0.036456 2 1 0 0.233953 -0.008546 1.028175 3 6 0 1.241869 -0.021161 -0.838608 4 1 0 2.210202 -0.167004 -0.392718 5 1 0 1.179315 -0.354702 -1.857850 6 6 0 -1.151068 0.125458 -0.573619 7 1 0 -1.353871 -0.200458 -1.576866 8 1 0 -2.008640 0.090939 0.075154 9 1 0 2.173235 1.985804 -1.905297 10 6 0 1.316896 1.953212 -1.254531 11 6 0 0.054833 2.179451 -1.789531 12 1 0 1.521283 2.280089 -0.251674 13 1 0 -0.070205 2.086481 -2.854018 14 6 0 -1.075763 2.098997 -0.985880 15 1 0 -1.011980 2.433529 0.032904 16 1 0 -2.044395 2.244267 -1.430842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.389311 2.121540 0.000000 4 H 2.130825 2.439181 1.075991 0.000000 5 H 2.126994 3.056578 1.074251 1.801269 0.000000 6 C 1.389749 2.121788 2.412025 3.378816 2.703791 7 H 2.127598 3.056837 2.704633 3.755788 2.553385 8 H 2.130688 2.438723 3.378364 4.252537 3.754751 9 H 3.479294 4.042709 2.456252 2.631319 2.543245 10 C 2.676181 3.198750 2.019102 2.456834 2.389433 11 C 2.877483 3.571957 2.675070 3.478872 2.773275 12 H 2.776645 2.921143 2.391300 2.546128 3.104652 13 H 3.572018 4.421885 3.197745 4.041837 2.917708 14 C 2.674197 3.195858 3.144548 4.035365 3.444756 15 H 2.773408 2.916615 3.444543 4.162497 4.018825 16 H 3.477191 4.038911 4.035151 4.999353 4.162845 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.075885 1.800779 0.000000 9 H 4.035498 4.162702 5.000078 0.000000 10 C 3.145659 3.446040 4.036745 1.076046 0.000000 11 C 2.674234 2.773741 3.478053 2.130382 1.389321 12 H 3.447831 4.021909 4.166479 1.801697 1.074404 13 H 3.195950 2.917020 4.039773 2.437874 2.121360 14 C 2.017545 2.390419 2.455270 3.378480 2.412104 15 H 2.390483 3.105823 2.546143 3.755353 2.704044 16 H 2.454020 2.544567 2.627950 4.252096 3.378473 11 12 13 14 15 11 C 0.000000 12 H 2.127347 0.000000 13 H 1.075830 3.056552 0.000000 14 C 1.389452 2.704903 2.121614 0.000000 15 H 2.126950 2.553810 3.056420 1.074198 0.000000 16 H 2.130638 3.755766 2.438802 1.075799 1.801182 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 1.411820 0.008418 0.278006 2 1 0 1.802704 0.010085 1.280297 3 6 0 0.968741 1.211920 -0.256267 4 1 0 1.287520 2.134084 0.197330 5 1 0 0.812518 1.281816 -1.316798 6 6 0 0.982837 -1.200063 -0.257669 7 1 0 0.828513 -1.271518 -1.318298 8 1 0 1.313171 -2.118375 0.195223 9 1 0 -1.313672 2.117751 -0.199379 10 6 0 -0.984185 1.200321 0.256290 11 6 0 -1.411393 -0.008938 -0.277937 12 1 0 -0.830914 1.273325 1.317196 13 1 0 -1.802342 -0.012091 -1.280215 14 6 0 -0.967711 -1.211726 0.257807 15 1 0 -0.812593 -1.280420 1.318523 16 1 0 -1.285558 -2.134249 -0.195258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910655 4.0396988 2.4743331 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 231.8266252583 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) = -231.619320039 A.U. after 14 cycles Convg = 0.1516D-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 0.000054537 -0.000100683 -0.000239044 2 1 -0.000008748 -0.000105167 0.000016088 3 6 -0.000156559 -0.000315787 0.000009751 4 1 -0.000030863 0.000090365 0.000079189 5 1 0.000019865 -0.000154381 0.000055253 6 6 0.000177990 0.000074084 0.000105210 7 1 0.000046029 -0.000114162 -0.000040357 8 1 -0.000029390 0.000049784 0.000135238 9 1 -0.000040522 -0.000021196 0.000018805 10 6 -0.000161954 0.000335367 0.000015959 11 6 0.000249480 0.000223348 -0.000005867 12 1 -0.000002831 -0.000008141 -0.000128053 13 1 -0.000018009 0.000038983 -0.000008108 14 6 0.000029173 -0.000176856 0.000093617 15 1 -0.000039823 0.000106853 0.000022022 16 1 -0.000088375 0.000077589 -0.000129703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335367 RMS 0.000120093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220001 RMS 0.000078456 Search for a saddle point. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.05464 0.01254 0.01429 0.01602 0.01703 Eigenvalues --- 0.02093 0.02241 0.02383 0.02419 0.02581 Eigenvalues --- 0.03145 0.03319 0.03562 0.04658 0.05121 Eigenvalues --- 0.07571 0.09480 0.10503 0.11260 0.11741 Eigenvalues --- 0.11920 0.12244 0.12461 0.15057 0.15201 Eigenvalues --- 0.15989 0.18030 0.21611 0.32153 0.36768 Eigenvalues --- 0.37150 0.37847 0.38611 0.39130 0.39229 Eigenvalues --- 0.39464 0.40010 0.40344 0.40692 0.47040 Eigenvalues --- 0.49694 0.544591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00164 -0.14261 0.12868 -0.13933 -0.00978 R6 R7 R8 R9 R10 1 -0.00447 0.00441 0.44636 0.17693 -0.04070 R11 R12 R13 R14 R15 1 0.26522 -0.03056 -0.01115 0.00580 0.01406 R16 R17 R18 R19 R20 1 -0.38124 -0.05576 -0.11489 -0.02460 -0.03396 R21 R22 R23 R24 R25 1 -0.22447 0.00313 -0.13089 0.00100 0.00223 R26 R27 R28 A1 A2 1 0.14173 0.00089 0.00723 0.02699 -0.01933 A3 A4 A5 A6 A7 1 -0.02578 0.06817 0.06046 0.00783 -0.06591 A8 A9 A10 A11 A12 1 -0.06734 -0.03190 0.01467 0.02322 0.04462 A13 A14 A15 A16 A17 1 -0.00555 0.07899 -0.05263 -0.06242 -0.09735 A18 D1 D2 D3 D4 1 -0.02295 -0.15659 0.09616 -0.21695 0.03580 D5 D6 D7 D8 D9 1 0.11696 -0.19524 0.16808 -0.14412 -0.08925 D10 D11 D12 D13 D14 1 -0.03513 0.06959 0.12372 0.09031 -0.25176 D15 D16 1 0.15380 -0.18827 RFO step: Lambda0=6.023316233D-07 Lambda=-4.71862890D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184653 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00001 0.00000 0.00009 0.00009 2.03309 R2 2.62542 -0.00022 0.00000 0.00007 0.00007 2.62548 R3 2.62625 -0.00021 0.00000 -0.00055 -0.00055 2.62569 R4 5.05350 0.00001 0.00000 0.00394 0.00394 5.05744 R5 5.24098 0.00008 0.00000 0.00594 0.00594 5.24692 R6 2.03333 -0.00004 0.00000 -0.00002 -0.00002 2.03331 R7 2.03004 -0.00007 0.00000 0.00001 0.00001 2.03005 R8 3.81555 0.00020 0.00000 0.00136 0.00136 3.81691 R9 5.05515 0.00004 0.00000 0.00245 0.00245 5.05760 R10 4.51890 0.00001 0.00000 0.00109 0.00109 4.51999 R11 4.64274 0.00005 0.00000 -0.00038 -0.00038 4.64237 R12 4.51537 0.00010 0.00000 0.00445 0.00445 4.51982 R13 5.24073 0.00003 0.00000 0.00595 0.00595 5.24668 R14 2.02990 0.00006 0.00000 0.00019 0.00019 2.03009 R15 2.03313 0.00009 0.00000 0.00020 0.00020 2.03333 R16 3.81261 -0.00002 0.00000 0.00385 0.00385 3.81646 R17 4.51736 -0.00006 0.00000 0.00238 0.00238 4.51973 R18 4.63743 0.00012 0.00000 0.00431 0.00431 4.64174 R19 5.24161 0.00008 0.00000 0.00532 0.00532 5.24693 R20 4.51724 -0.00003 0.00000 0.00235 0.00235 4.51959 R21 4.63979 0.00002 0.00000 0.00264 0.00264 4.64242 R22 2.03343 -0.00004 0.00000 -0.00008 -0.00008 2.03336 R23 2.62544 -0.00020 0.00000 0.00006 0.00006 2.62550 R24 2.03033 -0.00013 0.00000 -0.00025 -0.00025 2.03008 R25 2.03302 0.00001 0.00000 0.00005 0.00005 2.03308 R26 2.62568 0.00005 0.00000 -0.00011 -0.00011 2.62557 R27 2.02994 0.00006 0.00000 0.00020 0.00020 2.03014 R28 2.03296 0.00008 0.00000 0.00030 0.00030 2.03326 A1 2.06327 0.00001 0.00000 -0.00042 -0.00042 2.06286 A2 2.06304 -0.00002 0.00000 -0.00022 -0.00022 2.06282 A3 2.10203 0.00000 0.00000 0.00092 0.00092 2.10295 A4 2.07809 -0.00007 0.00000 -0.00089 -0.00089 2.07720 A5 2.07418 0.00004 0.00000 0.00045 0.00045 2.07462 A6 1.98613 0.00005 0.00000 0.00022 0.00022 1.98636 A7 2.07462 -0.00011 0.00000 -0.00010 -0.00010 2.07452 A8 2.07737 -0.00004 0.00000 -0.00023 -0.00023 2.07714 A9 1.98556 0.00013 0.00000 0.00075 0.00075 1.98631 A10 2.07728 -0.00002 0.00000 -0.00015 -0.00015 2.07713 A11 1.98657 -0.00001 0.00000 -0.00012 -0.00012 1.98645 A12 2.07453 0.00002 0.00000 0.00014 0.00014 2.07467 A13 2.06295 0.00002 0.00000 -0.00014 -0.00014 2.06281 A14 2.10251 -0.00002 0.00000 0.00042 0.00042 2.10293 A15 2.06317 -0.00001 0.00000 -0.00027 -0.00027 2.06291 A16 2.07397 0.00001 0.00000 0.00058 0.00058 2.07455 A17 2.07784 -0.00008 0.00000 -0.00071 -0.00071 2.07712 A18 1.98634 0.00004 0.00000 0.00006 0.00006 1.98640 D1 0.31864 -0.00010 0.00000 -0.00250 -0.00250 0.31614 D2 2.87412 -0.00004 0.00000 -0.00284 -0.00284 2.87127 D3 3.10440 -0.00013 0.00000 -0.00167 -0.00167 3.10273 D4 -0.62331 -0.00008 0.00000 -0.00201 -0.00201 -0.62532 D5 -2.87274 0.00003 0.00000 0.00160 0.00160 -2.87114 D6 -0.31902 0.00003 0.00000 0.00262 0.00262 -0.31640 D7 0.62463 0.00006 0.00000 0.00081 0.00081 0.62544 D8 -3.10483 0.00006 0.00000 0.00183 0.00183 -3.10300 D9 0.31600 0.00000 0.00000 -0.00023 -0.00023 0.31576 D10 3.10267 -0.00004 0.00000 -0.00026 -0.00026 3.10241 D11 2.87158 0.00000 0.00000 -0.00052 -0.00052 2.87106 D12 -0.62494 -0.00005 0.00000 -0.00054 -0.00054 -0.62548 D13 0.62373 0.00010 0.00000 0.00186 0.00186 0.62559 D14 -3.10439 0.00005 0.00000 0.00174 0.00174 -3.10265 D15 -2.87283 0.00006 0.00000 0.00186 0.00186 -2.87097 D16 -0.31776 0.00001 0.00000 0.00174 0.00174 -0.31602 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.005467 0.001800 NO RMS Displacement 0.001848 0.001200 NO Predicted change in Energy=-2.058163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110758 -0.102559 -0.036953 2 1 0 0.235248 -0.010611 1.027721 3 6 0 1.242011 -0.021925 -0.839479 4 1 0 2.210140 -0.166725 -0.392834 5 1 0 1.180015 -0.356668 -1.858367 6 6 0 -1.151095 0.124776 -0.572336 7 1 0 -1.355289 -0.201396 -1.575324 8 1 0 -2.007631 0.091562 0.078047 9 1 0 2.173314 1.986252 -1.904517 10 6 0 1.316790 1.953476 -1.254071 11 6 0 0.055043 2.180699 -1.789482 12 1 0 1.521053 2.279596 -0.251083 13 1 0 -0.069350 2.088819 -2.854167 14 6 0 -1.076272 2.099919 -0.986976 15 1 0 -1.014336 2.434891 0.031888 16 1 0 -2.044346 2.244571 -1.433726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.389347 2.121353 0.000000 4 H 2.130299 2.437734 1.075980 0.000000 5 H 2.127306 3.056443 1.074257 1.801395 0.000000 6 C 1.389456 2.121428 2.412435 3.378624 2.705501 7 H 2.127357 3.056476 2.705484 3.756564 2.555775 8 H 2.130371 2.437791 3.378596 4.251828 3.756554 9 H 3.479233 4.042472 2.456503 2.630941 2.545201 10 C 2.676409 3.199054 2.019824 2.456635 2.391787 11 C 2.878841 3.573646 2.676369 3.479292 2.776426 12 H 2.776589 2.921248 2.391877 2.545471 3.106373 13 H 3.573691 4.423736 3.199043 4.042489 2.921119 14 C 2.676283 3.198972 3.146174 4.036234 3.447458 15 H 2.776549 2.921236 3.447655 4.164858 4.022566 16 H 3.479148 4.042415 4.036122 4.999846 4.164525 6 7 8 9 10 6 C 0.000000 7 H 1.074276 0.000000 8 H 1.075990 1.801391 0.000000 9 H 4.036273 4.164758 5.000072 0.000000 10 C 3.146325 3.447706 4.036463 1.076006 0.000000 11 C 2.676384 2.776558 3.479480 2.130286 1.389353 12 H 3.447729 4.022720 4.165025 1.801482 1.074272 13 H 3.199123 2.921328 4.042752 2.437601 2.121323 14 C 2.019583 2.391663 2.456665 3.378552 2.412370 15 H 2.391740 3.106346 2.545575 3.756602 2.705475 16 H 2.456303 2.545114 2.631018 4.251710 3.378498 11 12 13 14 15 11 C 0.000000 12 H 2.127354 0.000000 13 H 1.075858 3.056440 0.000000 14 C 1.389393 2.705535 2.121419 0.000000 15 H 2.127339 2.555854 3.056481 1.074302 0.000000 16 H 2.130276 3.756587 2.437728 1.075955 1.801434 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 -1.412383 -0.001087 0.277635 2 1 0 -1.804093 -0.001411 1.279656 3 6 0 -0.975773 -1.206905 -0.256837 4 1 0 -1.298894 -2.126875 0.198115 5 1 0 -0.821432 -1.278438 -1.317539 6 6 0 -0.977532 1.205530 -0.256752 7 1 0 -0.823437 1.277336 -1.317490 8 1 0 -1.302256 2.124952 0.198191 9 1 0 1.302001 -2.124908 -0.198357 10 6 0 0.977640 -1.205464 0.256836 11 6 0 1.412405 0.001038 -0.277611 12 1 0 0.823501 -1.277343 1.317560 13 1 0 1.804181 0.001269 -1.279600 14 6 0 0.975673 1.206905 0.256770 15 1 0 0.821547 1.278511 1.317545 16 1 0 1.298709 2.126800 -0.198333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904921 4.0353082 2.4722128 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 231.7720634476 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) = -231.619322345 A.U. after 13 cycles Convg = 0.6077D-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 -0.000020833 0.000016224 -0.000055833 2 1 -0.000002232 -0.000017125 -0.000010215 3 6 -0.000083324 -0.000082353 0.000031337 4 1 0.000001912 0.000003710 0.000024465 5 1 -0.000002037 -0.000003197 0.000009947 6 6 0.000104057 -0.000041275 -0.000017214 7 1 0.000004020 -0.000009202 0.000020445 8 1 0.000009098 0.000013510 0.000020879 9 1 -0.000013074 0.000012836 -0.000003445 10 6 -0.000059159 0.000084921 -0.000026341 11 6 0.000043352 -0.000017326 0.000041759 12 1 -0.000003461 -0.000005372 -0.000020833 13 1 -0.000005834 0.000006405 0.000008269 14 6 0.000053876 0.000020501 0.000041640 15 1 -0.000005952 -0.000001370 -0.000039578 16 1 -0.000020408 0.000019114 -0.000025280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104057 RMS 0.000034784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096490 RMS 0.000026043 Search for a saddle point. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.05357 0.01019 0.01416 0.01641 0.01724 Eigenvalues --- 0.02090 0.02240 0.02363 0.02412 0.02575 Eigenvalues --- 0.03126 0.03326 0.03568 0.04657 0.05142 Eigenvalues --- 0.07575 0.09476 0.10509 0.11260 0.11743 Eigenvalues --- 0.11916 0.12233 0.12443 0.15059 0.15196 Eigenvalues --- 0.15976 0.18018 0.21595 0.32154 0.36768 Eigenvalues --- 0.37147 0.37843 0.38598 0.39130 0.39229 Eigenvalues --- 0.39461 0.40007 0.40344 0.40684 0.47016 Eigenvalues --- 0.49585 0.544201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00126 -0.14129 0.13062 -0.12958 0.00914 R6 R7 R8 R9 R10 1 -0.00434 0.00508 0.45098 0.18579 -0.03918 R11 R12 R13 R14 R15 1 0.26539 -0.01825 0.00711 0.00655 0.01406 R16 R17 R18 R19 R20 1 -0.37522 -0.04783 -0.10634 -0.00854 -0.02703 R21 R22 R23 R24 R25 1 -0.21932 0.00332 -0.12959 0.00148 0.00245 R26 R27 R28 A1 A2 1 0.14292 0.00193 0.00724 0.02585 -0.02027 A3 A4 A5 A6 A7 1 -0.02301 0.06747 0.06236 0.00694 -0.06582 A8 A9 A10 A11 A12 1 -0.06776 -0.03258 0.01533 0.02290 0.04534 A13 A14 A15 A16 A17 1 -0.00614 0.08016 -0.05315 -0.06186 -0.09911 A18 D1 D2 D3 D4 1 -0.02411 -0.16355 0.08922 -0.22211 0.03066 D5 D6 D7 D8 D9 1 0.12324 -0.19145 0.17264 -0.14205 -0.09096 D10 D11 D12 D13 D14 1 -0.03675 0.06965 0.12386 0.09762 -0.24904 D15 D16 1 0.16117 -0.18549 RFO step: Lambda0=4.443010783D-08 Lambda=-3.10417249D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041712 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62548 -0.00010 0.00000 -0.00010 -0.00010 2.62538 R3 2.62569 -0.00010 0.00000 -0.00035 -0.00035 2.62534 R4 5.05744 -0.00001 0.00000 0.00097 0.00097 5.05841 R5 5.24692 -0.00001 0.00000 0.00072 0.00072 5.24764 R6 2.03331 -0.00001 0.00000 0.00004 0.00004 2.03335 R7 2.03005 -0.00001 0.00000 0.00001 0.00001 2.03006 R8 3.81691 0.00007 0.00000 0.00097 0.00097 3.81788 R9 5.05760 0.00000 0.00000 0.00080 0.00080 5.05840 R10 4.51999 0.00000 0.00000 0.00044 0.00044 4.52043 R11 4.64237 0.00003 0.00000 0.00085 0.00085 4.64322 R12 4.51982 0.00001 0.00000 0.00067 0.00067 4.52049 R13 5.24668 -0.00001 0.00000 0.00114 0.00114 5.24782 R14 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R15 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R16 3.81646 0.00002 0.00000 0.00177 0.00177 3.81823 R17 4.51973 0.00000 0.00000 0.00117 0.00117 4.52090 R18 4.64174 0.00003 0.00000 0.00163 0.00163 4.64337 R19 5.24693 -0.00001 0.00000 0.00085 0.00085 5.24779 R20 4.51959 0.00001 0.00000 0.00137 0.00137 4.52096 R21 4.64242 -0.00001 0.00000 0.00101 0.00101 4.64343 R22 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R23 2.62550 -0.00007 0.00000 -0.00011 -0.00011 2.62539 R24 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R25 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R26 2.62557 -0.00004 0.00000 -0.00021 -0.00021 2.62536 R27 2.03014 -0.00004 0.00000 -0.00012 -0.00012 2.03002 R28 2.03326 0.00001 0.00000 0.00009 0.00009 2.03335 A1 2.06286 0.00001 0.00000 -0.00005 -0.00005 2.06281 A2 2.06282 0.00001 0.00000 -0.00001 -0.00001 2.06281 A3 2.10295 -0.00002 0.00000 0.00020 0.00020 2.10315 A4 2.07720 -0.00001 0.00000 -0.00021 -0.00021 2.07698 A5 2.07462 0.00001 0.00000 0.00010 0.00010 2.07472 A6 1.98636 0.00001 0.00000 0.00017 0.00017 1.98652 A7 2.07452 0.00001 0.00000 0.00029 0.00029 2.07482 A8 2.07714 -0.00003 0.00000 -0.00009 -0.00009 2.07705 A9 1.98631 0.00001 0.00000 0.00016 0.00016 1.98647 A10 2.07713 -0.00002 0.00000 -0.00017 -0.00017 2.07696 A11 1.98645 0.00001 0.00000 0.00009 0.00009 1.98653 A12 2.07467 0.00000 0.00000 -0.00002 -0.00002 2.07465 A13 2.06281 0.00000 0.00000 -0.00006 -0.00006 2.06274 A14 2.10293 0.00001 0.00000 0.00031 0.00031 2.10324 A15 2.06291 -0.00001 0.00000 -0.00010 -0.00010 2.06280 A16 2.07455 0.00001 0.00000 0.00027 0.00027 2.07482 A17 2.07712 -0.00001 0.00000 -0.00008 -0.00008 2.07705 A18 1.98640 0.00000 0.00000 0.00009 0.00009 1.98648 D1 0.31614 -0.00002 0.00000 -0.00050 -0.00050 0.31564 D2 2.87127 0.00000 0.00000 -0.00036 -0.00036 2.87092 D3 3.10273 -0.00003 0.00000 -0.00007 -0.00007 3.10266 D4 -0.62532 -0.00001 0.00000 0.00007 0.00007 -0.62524 D5 -2.87114 0.00001 0.00000 0.00012 0.00012 -2.87102 D6 -0.31640 0.00000 0.00000 0.00085 0.00085 -0.31555 D7 0.62544 0.00002 0.00000 -0.00030 -0.00030 0.62515 D8 -3.10300 0.00002 0.00000 0.00043 0.00043 -3.10257 D9 0.31576 0.00001 0.00000 -0.00003 -0.00003 0.31573 D10 3.10241 0.00001 0.00000 0.00040 0.00040 3.10280 D11 2.87106 0.00000 0.00000 -0.00020 -0.00020 2.87086 D12 -0.62548 -0.00001 0.00000 0.00023 0.00023 -0.62525 D13 0.62559 0.00002 0.00000 -0.00040 -0.00040 0.62519 D14 -3.10265 0.00001 0.00000 0.00014 0.00014 -3.10251 D15 -2.87097 0.00001 0.00000 0.00004 0.00004 -2.87094 D16 -0.31602 0.00001 0.00000 0.00057 0.00057 -0.31545 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-1.329927D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3895 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.6763 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7765 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R8 R(3,10) 2.0198 -DE/DX = 0.0001 ! ! R9 R(3,11) 2.6764 -DE/DX = 0.0 ! ! R10 R(3,12) 2.3919 -DE/DX = 0.0 ! ! R11 R(4,10) 2.4566 -DE/DX = 0.0 ! ! R12 R(5,10) 2.3918 -DE/DX = 0.0 ! ! R13 R(5,11) 2.7764 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,8) 1.076 -DE/DX = 0.0 ! ! R16 R(6,14) 2.0196 -DE/DX = 0.0 ! ! R17 R(6,15) 2.3917 -DE/DX = 0.0 ! ! R18 R(6,16) 2.4563 -DE/DX = 0.0 ! ! R19 R(7,11) 2.7766 -DE/DX = 0.0 ! ! R20 R(7,14) 2.3917 -DE/DX = 0.0 ! ! R21 R(8,14) 2.4567 -DE/DX = 0.0 ! ! R22 R(9,10) 1.076 -DE/DX = 0.0 ! ! R23 R(10,11) 1.3894 -DE/DX = -0.0001 ! ! R24 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R25 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R26 R(11,14) 1.3894 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R28 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1931 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.191 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4902 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0146 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8672 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8098 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8614 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0113 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8071 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0108 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8149 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8701 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1902 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.4889 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1958 -DE/DX = 0.0 ! ! A16 A(11,14,15) 118.863 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.0104 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8121 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1134 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5119 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7735 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.828 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5043 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.1283 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8352 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7888 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.092 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7549 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.4999 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.8372 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) 35.8435 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) -177.7685 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -164.4947 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -18.1067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110758 -0.102559 -0.036953 2 1 0 0.235248 -0.010611 1.027721 3 6 0 1.242011 -0.021925 -0.839479 4 1 0 2.210140 -0.166725 -0.392834 5 1 0 1.180015 -0.356668 -1.858367 6 6 0 -1.151095 0.124776 -0.572336 7 1 0 -1.355289 -0.201396 -1.575324 8 1 0 -2.007631 0.091562 0.078047 9 1 0 2.173314 1.986252 -1.904517 10 6 0 1.316790 1.953476 -1.254071 11 6 0 0.055043 2.180699 -1.789482 12 1 0 1.521053 2.279596 -0.251083 13 1 0 -0.069350 2.088819 -2.854167 14 6 0 -1.076272 2.099919 -0.986976 15 1 0 -1.014336 2.434891 0.031888 16 1 0 -2.044346 2.244571 -1.433726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.389347 2.121353 0.000000 4 H 2.130299 2.437734 1.075980 0.000000 5 H 2.127306 3.056443 1.074257 1.801395 0.000000 6 C 1.389456 2.121428 2.412435 3.378624 2.705501 7 H 2.127357 3.056476 2.705484 3.756564 2.555775 8 H 2.130371 2.437791 3.378596 4.251828 3.756554 9 H 3.479233 4.042472 2.456503 2.630941 2.545201 10 C 2.676409 3.199054 2.019824 2.456635 2.391787 11 C 2.878841 3.573646 2.676369 3.479292 2.776426 12 H 2.776589 2.921248 2.391877 2.545471 3.106373 13 H 3.573691 4.423736 3.199043 4.042489 2.921119 14 C 2.676283 3.198972 3.146174 4.036234 3.447458 15 H 2.776549 2.921236 3.447655 4.164858 4.022566 16 H 3.479148 4.042415 4.036122 4.999846 4.164525 6 7 8 9 10 6 C 0.000000 7 H 1.074276 0.000000 8 H 1.075990 1.801391 0.000000 9 H 4.036273 4.164758 5.000072 0.000000 10 C 3.146325 3.447706 4.036463 1.076006 0.000000 11 C 2.676384 2.776558 3.479480 2.130286 1.389353 12 H 3.447729 4.022720 4.165025 1.801482 1.074272 13 H 3.199123 2.921328 4.042752 2.437601 2.121323 14 C 2.019583 2.391663 2.456665 3.378552 2.412370 15 H 2.391740 3.106346 2.545575 3.756602 2.705475 16 H 2.456303 2.545114 2.631018 4.251710 3.378498 11 12 13 14 15 11 C 0.000000 12 H 2.127354 0.000000 13 H 1.075858 3.056440 0.000000 14 C 1.389393 2.705535 2.121419 0.000000 15 H 2.127339 2.555854 3.056481 1.074302 0.000000 16 H 2.130276 3.756587 2.437728 1.075955 1.801434 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 -1.412383 -0.001087 0.277635 2 1 0 -1.804093 -0.001411 1.279656 3 6 0 -0.975773 -1.206905 -0.256837 4 1 0 -1.298894 -2.126875 0.198115 5 1 0 -0.821432 -1.278438 -1.317539 6 6 0 -0.977532 1.205530 -0.256752 7 1 0 -0.823437 1.277336 -1.317490 8 1 0 -1.302256 2.124952 0.198191 9 1 0 1.302001 -2.124908 -0.198357 10 6 0 0.977640 -1.205464 0.256836 11 6 0 1.412405 0.001038 -0.277611 12 1 0 0.823501 -1.277343 1.317560 13 1 0 1.804181 0.001269 -1.279600 14 6 0 0.975673 1.206905 0.256770 15 1 0 0.821547 1.278511 1.317545 16 1 0 1.298709 2.126800 -0.198333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904921 4.0353082 2.4722128 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10057 -1.03218 -0.95529 -0.87197 Alpha occ. eigenvalues -- -0.76464 -0.74766 -0.65470 -0.63079 -0.60683 Alpha occ. eigenvalues -- -0.57216 -0.52888 -0.50794 -0.50757 -0.50294 Alpha occ. eigenvalues -- -0.47901 -0.33727 -0.28095 Alpha virt. eigenvalues -- 0.14401 0.20700 0.28004 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34116 0.37757 0.38018 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41865 0.53023 0.53978 Alpha virt. eigenvalues -- 0.57305 0.57345 0.88000 0.88847 0.89374 Alpha virt. eigenvalues -- 0.93609 0.97947 0.98260 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09161 1.12124 1.14709 1.20026 Alpha virt. eigenvalues -- 1.26124 1.28936 1.29568 1.31542 1.33177 Alpha virt. eigenvalues -- 1.34288 1.38374 1.40631 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45978 1.48855 1.61260 1.62732 1.67681 Alpha virt. eigenvalues -- 1.77717 1.95883 2.00073 2.28241 2.30849 Alpha virt. eigenvalues -- 2.75450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303818 0.407676 0.438531 -0.044451 -0.049720 0.438382 2 H 0.407676 0.468765 -0.042381 -0.002376 0.002274 -0.042377 3 C 0.438531 -0.042381 5.373487 0.387630 0.397081 -0.112860 4 H -0.044451 -0.002376 0.387630 0.471725 -0.024085 0.003385 5 H -0.049720 0.002274 0.397081 -0.024085 0.474427 0.000552 6 C 0.438382 -0.042377 -0.112860 0.003385 0.000552 5.373482 7 H -0.049718 0.002274 0.000554 -0.000042 0.001856 0.397064 8 H -0.044443 -0.002376 0.003384 -0.000062 -0.000042 0.387625 9 H 0.001086 -0.000016 -0.010568 -0.000294 -0.000565 0.000187 10 C -0.055887 0.000217 0.093159 -0.010560 -0.021043 -0.018443 11 C -0.052721 0.000010 -0.055903 0.001086 -0.006401 -0.055910 12 H -0.006402 0.000399 -0.021040 -0.000565 0.000961 0.000461 13 H 0.000010 0.000004 0.000217 -0.000016 0.000399 0.000217 14 C -0.055916 0.000217 -0.018449 0.000187 0.000461 0.093380 15 H -0.006401 0.000399 0.000461 -0.000011 -0.000005 -0.021056 16 H 0.001087 -0.000016 0.000187 0.000000 -0.000011 -0.010585 7 8 9 10 11 12 1 C -0.049718 -0.044443 0.001086 -0.055887 -0.052721 -0.006402 2 H 0.002274 -0.002376 -0.000016 0.000217 0.000010 0.000399 3 C 0.000554 0.003384 -0.010568 0.093159 -0.055903 -0.021040 4 H -0.000042 -0.000062 -0.000294 -0.010560 0.001086 -0.000565 5 H 0.001856 -0.000042 -0.000565 -0.021043 -0.006401 0.000961 6 C 0.397064 0.387625 0.000187 -0.018443 -0.055910 0.000461 7 H 0.474457 -0.024085 -0.000011 0.000461 -0.006396 -0.000005 8 H -0.024085 0.471738 0.000000 0.000187 0.001086 -0.000011 9 H -0.000011 0.000000 0.471738 0.387625 -0.044459 -0.024077 10 C 0.000461 0.000187 0.387625 5.373468 0.438524 0.397079 11 C -0.006396 0.001086 -0.044459 0.438524 5.303875 -0.049714 12 H -0.000005 -0.000011 -0.024077 0.397079 -0.049714 0.474410 13 H 0.000399 -0.000016 -0.002377 -0.042383 0.407686 0.002274 14 C -0.021059 -0.010569 0.003386 -0.112883 0.438376 0.000555 15 H 0.000962 -0.000564 -0.000042 0.000554 -0.049719 0.001856 16 H -0.000565 -0.000293 -0.000062 0.003386 -0.044453 -0.000042 13 14 15 16 1 C 0.000010 -0.055916 -0.006401 0.001087 2 H 0.000004 0.000217 0.000399 -0.000016 3 C 0.000217 -0.018449 0.000461 0.000187 4 H -0.000016 0.000187 -0.000011 0.000000 5 H 0.000399 0.000461 -0.000005 -0.000011 6 C 0.000217 0.093380 -0.021056 -0.010585 7 H 0.000399 -0.021059 0.000962 -0.000565 8 H -0.000016 -0.010569 -0.000564 -0.000293 9 H -0.002377 0.003386 -0.000042 -0.000062 10 C -0.042383 -0.112883 0.000554 0.003386 11 C 0.407686 0.438376 -0.049719 -0.044453 12 H 0.002274 0.000555 0.001856 -0.000042 13 H 0.468751 -0.042371 0.002274 -0.002376 14 C -0.042371 5.373478 0.397072 0.387627 15 H 0.002274 0.397072 0.474446 -0.024076 16 H -0.002376 0.387627 -0.024076 0.471732 Mulliken atomic charges: 1 1 C -0.224931 2 H 0.207307 3 C -0.433490 4 H 0.218451 5 H 0.223861 6 C -0.433503 7 H 0.223854 8 H 0.218441 9 H 0.218448 10 C -0.433462 11 C -0.224967 12 H 0.223861 13 H 0.207310 14 C -0.433491 15 H 0.223850 16 H 0.218461 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017624 2 H 0.000000 3 C 0.008822 4 H 0.000000 5 H 0.000000 6 C 0.008792 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008848 11 C -0.017657 12 H 0.000000 13 H 0.000000 14 C 0.008819 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.7989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3795 YY= -35.6403 ZZ= -36.8781 XY= -0.0071 XZ= -2.0258 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4135 YY= 3.3256 ZZ= 2.0879 XY= -0.0071 XZ= -2.0258 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0022 ZZZ= 0.0006 XYY= -0.0021 XXY= 0.0014 XXZ= -0.0001 XZZ= 0.0008 YZZ= -0.0008 YYZ= -0.0014 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5089 YYYY= -308.2130 ZZZZ= -86.5030 XXXY= -0.0482 XXXZ= -13.2316 YYYX= -0.0155 YYYZ= -0.0094 ZZZX= -2.6569 ZZZY= -0.0024 XXYY= -111.4630 XXZZ= -73.4453 YYZZ= -68.8339 XXYZ= -0.0036 YYXZ= -4.0239 ZZXY= -0.0019 N-N= 2.317720634476D+02 E-N=-1.001884362807D+03 KE= 2.312263487754D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,6,B8,1,A7,3,D6,0 C,6,B9,1,A8,3,D7,0 C,10,B10,6,A9,1,D8,0 H,10,B11,6,A10,1,D9,0 H,11,B12,10,A11,6,D10,0 C,11,B13,10,A12,6,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.0758638 B2=1.38934666 B3=1.07598024 B4=1.07425682 B5=1.38945639 B6=1.07427558 B7=1.07599015 B8=4.03627302 B9=3.14632534 B10=1.38935265 B11=1.07427241 B12=1.07585792 B13=1.38939299 B14=1.07430193 B15=1.07595484 A1=118.19308521 A2=119.01456778 A3=118.86722588 A4=120.49018558 A5=118.86137463 A6=119.01129253 A7=56.95060787 A8=57.74071171 A9=57.73920282 A10=97.0817283 A11=118.19024462 A12=120.48885388 A13=118.86299361 A14=119.01043062 D1=18.11342526 D2=164.51190128 D3=177.77347454 D4=35.83521328 D5=-177.78880608 D6=-32.17994226 D7=-43.7110141 D8=179.99456821 D9=-60.20777838 D10=-115.95947857 D11=43.70341644 D12=35.84345813 D13=-177.76850674 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.1107577041,-0.1025588938,-0.0369531734|H,0.2352475914,-0.010611089, 1.0277208564|C,1.2420109133,-0.0219249425,-0.8394794789|H,2.2101402114 ,-0.1667251071,-0.3928341494|H,1.1800145999,-0.3566677781,-1.858366815 6|C,-1.1510953908,0.124775858,-0.5723359615|H,-1.3552889117,-0.2013955 603,-1.5753241118|H,-2.007631339,0.0915622278,0.0780468725|H,2.1733144 406,1.9862520068,-1.9045167806|C,1.3167896064,1.9534761303,-1.25407057 25|C,0.0550425885,2.1806992543,-1.7894815381|H,1.5210534263,2.27959630 66,-0.2510834634|H,-0.069350209,2.0888189959,-2.8541668032|C,-1.076271 5196,2.0999189591,-0.9869755842|H,-1.0143361147,2.4348905699,0.0318878 287|H,-2.0443461853,2.2445714748,-1.4337259751||Version=IA32W-G03RevE. 01|State=1-A|HF=-231.6193223|RMSD=6.077e-009|RMSF=3.478e-005|Thermal=0 .|Dipole=0.0000929,-0.0000921,0.0000107|PG=C01 [X(C6H10)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 16:10:15 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_opt.chk Charge = 0 Multiplicity = 1 C,0,0.1107577041,-0.1025588938,-0.0369531734 H,0,0.2352475914,-0.010611089,1.0277208564 C,0,1.2420109133,-0.0219249425,-0.8394794789 H,0,2.2101402114,-0.1667251071,-0.3928341494 H,0,1.1800145999,-0.3566677781,-1.8583668156 C,0,-1.1510953908,0.124775858,-0.5723359615 H,0,-1.3552889117,-0.2013955603,-1.5753241118 H,0,-2.007631339,0.0915622278,0.0780468725 H,0,2.1733144406,1.9862520068,-1.9045167806 C,0,1.3167896064,1.9534761303,-1.2540705725 C,0,0.0550425885,2.1806992543,-1.7894815381 H,0,1.5210534263,2.2795963066,-0.2510834634 H,0,-0.069350209,2.0888189959,-2.8541668032 C,0,-1.0762715196,2.0999189591,-0.9869755842 H,0,-1.0143361147,2.4348905699,0.0318878287 H,0,-2.0443461853,2.2445714748,-1.4337259751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3895 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.6763 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7765 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.0198 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.6764 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.3919 calculate D2E/DX2 analytically ! ! R11 R(4,10) 2.4566 calculate D2E/DX2 analytically ! ! R12 R(5,10) 2.3918 calculate D2E/DX2 analytically ! ! R13 R(5,11) 2.7764 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.0196 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.3917 calculate D2E/DX2 analytically ! ! R18 R(6,16) 2.4563 calculate D2E/DX2 analytically ! ! R19 R(7,11) 2.7766 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.3917 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.4567 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.3894 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.0759 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.3894 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1931 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.191 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4902 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0146 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8672 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8098 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8614 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0113 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8071 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0108 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8149 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8701 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 118.1902 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 120.4889 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1958 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 118.863 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.0104 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8121 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1134 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5119 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7735 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.828 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -164.5043 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -18.1283 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 35.8352 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.7888 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 18.092 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 177.7549 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 164.4999 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -35.8372 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) 35.8435 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) -177.7685 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -164.4947 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -18.1067 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 0.110758 -0.102559 -0.036953 2 1 0 0.235248 -0.010611 1.027721 3 6 0 1.242011 -0.021925 -0.839479 4 1 0 2.210140 -0.166725 -0.392834 5 1 0 1.180015 -0.356668 -1.858367 6 6 0 -1.151095 0.124776 -0.572336 7 1 0 -1.355289 -0.201396 -1.575324 8 1 0 -2.007631 0.091562 0.078047 9 1 0 2.173314 1.986252 -1.904517 10 6 0 1.316790 1.953476 -1.254071 11 6 0 0.055043 2.180699 -1.789482 12 1 0 1.521053 2.279596 -0.251083 13 1 0 -0.069350 2.088819 -2.854167 14 6 0 -1.076272 2.099919 -0.986976 15 1 0 -1.014336 2.434891 0.031888 16 1 0 -2.044346 2.244571 -1.433726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.389347 2.121353 0.000000 4 H 2.130299 2.437734 1.075980 0.000000 5 H 2.127306 3.056443 1.074257 1.801395 0.000000 6 C 1.389456 2.121428 2.412435 3.378624 2.705501 7 H 2.127357 3.056476 2.705484 3.756564 2.555775 8 H 2.130371 2.437791 3.378596 4.251828 3.756554 9 H 3.479233 4.042472 2.456503 2.630941 2.545201 10 C 2.676409 3.199054 2.019824 2.456635 2.391787 11 C 2.878841 3.573646 2.676369 3.479292 2.776426 12 H 2.776589 2.921248 2.391877 2.545471 3.106373 13 H 3.573691 4.423736 3.199043 4.042489 2.921119 14 C 2.676283 3.198972 3.146174 4.036234 3.447458 15 H 2.776549 2.921236 3.447655 4.164858 4.022566 16 H 3.479148 4.042415 4.036122 4.999846 4.164525 6 7 8 9 10 6 C 0.000000 7 H 1.074276 0.000000 8 H 1.075990 1.801391 0.000000 9 H 4.036273 4.164758 5.000072 0.000000 10 C 3.146325 3.447706 4.036463 1.076006 0.000000 11 C 2.676384 2.776558 3.479480 2.130286 1.389353 12 H 3.447729 4.022720 4.165025 1.801482 1.074272 13 H 3.199123 2.921328 4.042752 2.437601 2.121323 14 C 2.019583 2.391663 2.456665 3.378552 2.412370 15 H 2.391740 3.106346 2.545575 3.756602 2.705475 16 H 2.456303 2.545114 2.631018 4.251710 3.378498 11 12 13 14 15 11 C 0.000000 12 H 2.127354 0.000000 13 H 1.075858 3.056440 0.000000 14 C 1.389393 2.705535 2.121419 0.000000 15 H 2.127339 2.555854 3.056481 1.074302 0.000000 16 H 2.130276 3.756587 2.437728 1.075955 1.801434 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 -1.412383 -0.001087 0.277635 2 1 0 -1.804093 -0.001411 1.279656 3 6 0 -0.975773 -1.206905 -0.256837 4 1 0 -1.298894 -2.126875 0.198115 5 1 0 -0.821432 -1.278438 -1.317539 6 6 0 -0.977532 1.205530 -0.256752 7 1 0 -0.823437 1.277336 -1.317490 8 1 0 -1.302256 2.124952 0.198191 9 1 0 1.302001 -2.124908 -0.198357 10 6 0 0.977640 -1.205464 0.256836 11 6 0 1.412405 0.001038 -0.277611 12 1 0 0.823501 -1.277343 1.317560 13 1 0 1.804181 0.001269 -1.279600 14 6 0 0.975673 1.206905 0.256770 15 1 0 0.821547 1.278511 1.317545 16 1 0 1.298709 2.126800 -0.198333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904921 4.0353082 2.4722128 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 231.7720634476 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_opt.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) = -231.619322345 A.U. after 1 cycles Convg = 0.2843D-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= 1.03D-15 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= 3.17D-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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10057 -1.03218 -0.95529 -0.87197 Alpha occ. eigenvalues -- -0.76464 -0.74766 -0.65470 -0.63079 -0.60683 Alpha occ. eigenvalues -- -0.57216 -0.52888 -0.50794 -0.50757 -0.50294 Alpha occ. eigenvalues -- -0.47901 -0.33727 -0.28095 Alpha virt. eigenvalues -- 0.14401 0.20700 0.28004 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34116 0.37757 0.38018 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41865 0.53023 0.53978 Alpha virt. eigenvalues -- 0.57305 0.57345 0.88000 0.88847 0.89374 Alpha virt. eigenvalues -- 0.93609 0.97947 0.98260 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09161 1.12124 1.14709 1.20026 Alpha virt. eigenvalues -- 1.26124 1.28936 1.29568 1.31542 1.33177 Alpha virt. eigenvalues -- 1.34288 1.38374 1.40631 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45978 1.48855 1.61260 1.62732 1.67681 Alpha virt. eigenvalues -- 1.77717 1.95883 2.00073 2.28241 2.30849 Alpha virt. eigenvalues -- 2.75450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303819 0.407676 0.438531 -0.044452 -0.049720 0.438382 2 H 0.407676 0.468765 -0.042381 -0.002376 0.002274 -0.042377 3 C 0.438531 -0.042381 5.373487 0.387630 0.397081 -0.112860 4 H -0.044452 -0.002376 0.387630 0.471725 -0.024085 0.003385 5 H -0.049720 0.002274 0.397081 -0.024085 0.474427 0.000552 6 C 0.438382 -0.042377 -0.112860 0.003385 0.000552 5.373482 7 H -0.049718 0.002274 0.000554 -0.000042 0.001856 0.397064 8 H -0.044443 -0.002376 0.003384 -0.000062 -0.000042 0.387625 9 H 0.001086 -0.000016 -0.010568 -0.000294 -0.000565 0.000187 10 C -0.055887 0.000217 0.093160 -0.010560 -0.021043 -0.018443 11 C -0.052721 0.000010 -0.055903 0.001086 -0.006401 -0.055910 12 H -0.006402 0.000399 -0.021040 -0.000565 0.000961 0.000461 13 H 0.000010 0.000004 0.000217 -0.000016 0.000399 0.000217 14 C -0.055916 0.000217 -0.018449 0.000187 0.000461 0.093380 15 H -0.006401 0.000399 0.000461 -0.000011 -0.000005 -0.021056 16 H 0.001087 -0.000016 0.000187 0.000000 -0.000011 -0.010585 7 8 9 10 11 12 1 C -0.049718 -0.044443 0.001086 -0.055887 -0.052721 -0.006402 2 H 0.002274 -0.002376 -0.000016 0.000217 0.000010 0.000399 3 C 0.000554 0.003384 -0.010568 0.093160 -0.055903 -0.021040 4 H -0.000042 -0.000062 -0.000294 -0.010560 0.001086 -0.000565 5 H 0.001856 -0.000042 -0.000565 -0.021043 -0.006401 0.000961 6 C 0.397064 0.387625 0.000187 -0.018443 -0.055910 0.000461 7 H 0.474457 -0.024085 -0.000011 0.000461 -0.006396 -0.000005 8 H -0.024085 0.471738 0.000000 0.000187 0.001086 -0.000011 9 H -0.000011 0.000000 0.471738 0.387625 -0.044459 -0.024077 10 C 0.000461 0.000187 0.387625 5.373468 0.438524 0.397079 11 C -0.006396 0.001086 -0.044459 0.438524 5.303875 -0.049714 12 H -0.000005 -0.000011 -0.024077 0.397079 -0.049714 0.474410 13 H 0.000399 -0.000016 -0.002377 -0.042383 0.407686 0.002274 14 C -0.021059 -0.010569 0.003386 -0.112883 0.438376 0.000555 15 H 0.000962 -0.000564 -0.000042 0.000554 -0.049719 0.001856 16 H -0.000565 -0.000293 -0.000062 0.003386 -0.044453 -0.000042 13 14 15 16 1 C 0.000010 -0.055916 -0.006401 0.001087 2 H 0.000004 0.000217 0.000399 -0.000016 3 C 0.000217 -0.018449 0.000461 0.000187 4 H -0.000016 0.000187 -0.000011 0.000000 5 H 0.000399 0.000461 -0.000005 -0.000011 6 C 0.000217 0.093380 -0.021056 -0.010585 7 H 0.000399 -0.021059 0.000962 -0.000565 8 H -0.000016 -0.010569 -0.000564 -0.000293 9 H -0.002377 0.003386 -0.000042 -0.000062 10 C -0.042383 -0.112883 0.000554 0.003386 11 C 0.407686 0.438376 -0.049719 -0.044453 12 H 0.002274 0.000555 0.001856 -0.000042 13 H 0.468751 -0.042371 0.002274 -0.002376 14 C -0.042371 5.373478 0.397072 0.387627 15 H 0.002274 0.397072 0.474446 -0.024076 16 H -0.002376 0.387627 -0.024076 0.471732 Mulliken atomic charges: 1 1 C -0.224931 2 H 0.207307 3 C -0.433490 4 H 0.218451 5 H 0.223861 6 C -0.433503 7 H 0.223854 8 H 0.218441 9 H 0.218448 10 C -0.433462 11 C -0.224967 12 H 0.223861 13 H 0.207310 14 C -0.433491 15 H 0.223850 16 H 0.218461 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017624 2 H 0.000000 3 C 0.008822 4 H 0.000000 5 H 0.000000 6 C 0.008792 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008848 11 C -0.017657 12 H 0.000000 13 H 0.000000 14 C 0.008819 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212683 2 H 0.027487 3 C 0.084183 4 H 0.018132 5 H -0.009738 6 C 0.084266 7 H -0.009767 8 H 0.018073 9 H 0.018103 10 C 0.084335 11 C -0.212768 12 H -0.009735 13 H 0.027489 14 C 0.084303 15 H -0.009759 16 H 0.018079 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185196 2 H 0.000000 3 C 0.092577 4 H 0.000000 5 H 0.000000 6 C 0.092572 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092703 11 C -0.185279 12 H 0.000000 13 H 0.000000 14 C 0.092623 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3795 YY= -35.6403 ZZ= -36.8781 XY= -0.0071 XZ= -2.0258 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4135 YY= 3.3256 ZZ= 2.0879 XY= -0.0071 XZ= -2.0258 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0022 ZZZ= 0.0006 XYY= -0.0021 XXY= 0.0014 XXZ= -0.0001 XZZ= 0.0008 YZZ= -0.0008 YYZ= -0.0014 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5089 YYYY= -308.2130 ZZZZ= -86.5030 XXXY= -0.0482 XXXZ= -13.2316 YYYX= -0.0155 YYYZ= -0.0094 ZZZX= -2.6569 ZZZY= -0.0024 XXYY= -111.4631 XXZZ= -73.4453 YYZZ= -68.8339 XXYZ= -0.0036 YYXZ= -4.0239 ZZXY= -0.0019 N-N= 2.317720634476D+02 E-N=-1.001884362919D+03 KE= 2.312263488187D+02 Exact polarizability: 64.165 -0.008 70.928 -5.817 -0.005 49.763 Approx polarizability: 63.887 -0.006 69.173 -7.410 -0.006 45.879 Full mass-weighted force constant matrix: Low frequencies --- -817.9989 -3.2615 0.0005 0.0009 0.0010 2.9114 Low frequencies --- 8.0290 209.7278 396.4065 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0673469 2.5576512 0.4531719 Diagonal vibrational hyperpolarizability: -0.0015204 0.0337771 -0.0007368 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 -- -817.9989 209.7278 396.4065 Red. masses -- 9.8880 2.2186 6.7671 Frc consts -- 3.8982 0.0575 0.6265 IR Inten -- 5.9074 1.5767 0.0000 Raman Activ -- 0.0001 0.0000 16.8272 Depolar (P) -- 0.2683 0.7444 0.3870 Depolar (U) -- 0.4231 0.8535 0.5581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.04 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 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.03 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.24 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.3742 422.1636 497.1579 Red. masses -- 4.3763 1.9982 1.8038 Frc consts -- 0.4535 0.2098 0.2627 IR Inten -- 0.0002 6.3507 0.0000 Raman Activ -- 17.1873 0.0004 3.8747 Depolar (P) -- 0.7500 0.7321 0.5413 Depolar (U) -- 0.8571 0.8454 0.7024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 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 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.25 -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 -- 528.2681 575.0819 876.2781 Red. masses -- 1.5773 2.6378 1.6033 Frc consts -- 0.2593 0.5140 0.7253 IR Inten -- 1.2964 0.0000 172.2654 Raman Activ -- 0.0000 36.3020 0.0170 Depolar (P) -- 0.7488 0.7496 0.7206 Depolar (U) -- 0.8564 0.8569 0.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.38 0.03 -0.12 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 9 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 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 0.14 0.00 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.31 0.00 -0.17 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 10 11 12 A A A Frequencies -- 876.7644 905.4282 909.7980 Red. masses -- 1.3917 1.1819 1.1450 Frc consts -- 0.6303 0.5709 0.5584 IR Inten -- 0.3018 30.2339 0.0020 Raman Activ -- 9.7222 0.0001 0.7424 Depolar (P) -- 0.7217 0.7293 0.7500 Depolar (U) -- 0.8383 0.8434 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.40 0.00 0.15 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 1 0.29 0.02 0.15 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 5 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.13 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 0.29 -0.02 0.15 0.42 0.02 0.17 0.20 -0.11 0.25 9 1 -0.32 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 10 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 11 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 12 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 1 -0.43 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 16 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.16 0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.2902 1086.9153 1097.0552 Red. masses -- 1.2975 1.9487 1.2740 Frc consts -- 0.7942 1.3564 0.9034 IR Inten -- 3.4438 0.0002 38.1862 Raman Activ -- 0.0000 36.6860 0.0003 Depolar (P) -- 0.2688 0.1281 0.1527 Depolar (U) -- 0.4237 0.2271 0.2650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 5 1 0.23 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 8 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 9 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 10 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 11 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 -0.03 -0.09 -0.01 0.25 -0.08 0.05 13 1 0.00 0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 14 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.24 0.29 0.10 -0.03 0.09 -0.01 0.24 0.08 0.05 16 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5176 1135.1753 1137.6640 Red. masses -- 1.0522 1.7024 1.0262 Frc consts -- 0.7604 1.2925 0.7826 IR Inten -- 0.0000 4.3425 2.7831 Raman Activ -- 3.5737 0.0000 0.0000 Depolar (P) -- 0.7500 0.5125 0.7367 Depolar (U) -- 0.8571 0.6777 0.8484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 4 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.05 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 9 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -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 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.10 0.24 -0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0052 1222.2683 1247.6896 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0053 1.0307 1.1309 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0350 12.7372 7.6932 Depolar (P) -- 0.6664 0.0876 0.7500 Depolar (U) -- 0.7998 0.1611 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 3 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 4 1 0.40 -0.20 0.00 -0.03 0.02 0.01 0.34 -0.06 0.09 5 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 8 1 0.40 0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.07 -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 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 15 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 16 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.4969 1367.6505 1391.4666 Red. masses -- 1.3418 1.4597 1.8707 Frc consts -- 1.2701 1.6086 2.1341 IR Inten -- 6.2281 2.9431 0.0000 Raman Activ -- 0.0001 0.0000 23.9142 Depolar (P) -- 0.7351 0.6582 0.2115 Depolar (U) -- 0.8473 0.7939 0.3492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.06 -0.20 -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 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.20 -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 -- 1411.6715 1414.3406 1575.0613 Red. masses -- 1.3665 1.9615 1.4011 Frc consts -- 1.6044 2.3117 2.0479 IR Inten -- 0.0002 1.1654 4.8871 Raman Activ -- 26.1016 0.0042 0.0000 Depolar (P) -- 0.7500 0.7476 0.1986 Depolar (U) -- 0.8571 0.8556 0.3314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.05 -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 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.08 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 -- 1605.8776 1677.6219 1679.4188 Red. masses -- 1.2449 1.4308 1.2228 Frc consts -- 1.8915 2.3726 2.0320 IR Inten -- 0.0000 0.2017 11.5515 Raman Activ -- 18.2725 0.0010 0.0000 Depolar (P) -- 0.7500 0.7455 0.6982 Depolar (U) -- 0.8571 0.8542 0.8223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.01 -0.11 -0.34 0.03 -0.07 -0.33 0.05 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 -0.08 0.26 0.01 0.11 -0.34 -0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 9 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 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6612 1731.6742 3299.1505 Red. masses -- 1.2182 2.5104 1.0604 Frc consts -- 2.0274 4.4353 6.8000 IR Inten -- 0.0000 0.0000 19.1215 Raman Activ -- 18.7573 3.2862 0.0955 Depolar (P) -- 0.7471 0.7500 0.7097 Depolar (U) -- 0.8552 0.8571 0.8302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 3 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 4 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 5 1 0.07 0.33 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 6 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.24 8 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 9 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.12 0.34 0.18 10 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.01 -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 0.33 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.27 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 14 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.24 16 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.10 -0.30 0.16 34 35 36 A A A Frequencies -- 3299.5917 3303.9549 3305.9485 Red. masses -- 1.0588 1.0633 1.0571 Frc consts -- 6.7920 6.8389 6.8069 IR Inten -- 0.0398 0.0021 42.0372 Raman Activ -- 48.4020 149.0503 0.0117 Depolar (P) -- 0.7493 0.2673 0.2136 Depolar (U) -- 0.8567 0.4218 0.3520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.02 -0.14 0.00 0.36 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 0.10 0.30 -0.16 0.10 0.30 -0.16 -0.11 -0.31 0.16 5 1 -0.05 0.01 0.30 -0.04 0.01 0.24 0.06 -0.02 -0.34 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.06 0.01 -0.33 -0.04 -0.01 0.22 -0.06 -0.02 0.34 8 1 -0.11 0.34 0.18 0.10 -0.29 -0.15 0.11 -0.31 -0.16 9 1 0.11 -0.31 -0.16 -0.10 0.29 0.15 0.11 -0.30 -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 -0.05 -0.01 0.33 13 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.06 -0.01 -0.33 0.04 -0.01 -0.23 0.06 -0.02 -0.34 16 1 -0.11 -0.33 0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.7489 3319.3147 3372.3146 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0504 7.0346 7.4685 IR Inten -- 26.4778 0.0004 6.3515 Raman Activ -- 0.0017 319.6272 0.0091 Depolar (P) -- 0.7413 0.1421 0.5167 Depolar (U) -- 0.8514 0.2489 0.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.35 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.21 0.04 0.02 -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 0.07 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 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3377.9445 3378.2995 3382.8132 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4883 7.4988 IR Inten -- 0.0021 0.0025 43.2362 Raman Activ -- 124.6308 94.0837 0.0108 Depolar (P) -- 0.6421 0.7466 0.7341 Depolar (U) -- 0.7820 0.8549 0.8467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.01 0.00 -0.02 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.03 -0.01 -0.02 0.05 0.01 0.02 -0.04 4 1 0.08 0.24 -0.12 0.11 0.32 -0.15 -0.09 -0.28 0.13 5 1 0.05 -0.02 -0.29 0.06 -0.03 -0.42 -0.06 0.03 0.37 6 6 -0.01 0.02 0.05 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.39 -0.05 -0.02 0.33 -0.06 -0.03 0.36 8 1 0.11 -0.32 -0.15 -0.08 0.24 0.11 -0.09 0.27 0.13 9 1 -0.11 0.32 0.16 0.08 -0.23 -0.11 -0.09 0.27 0.13 10 6 0.01 -0.03 -0.05 -0.01 0.02 0.04 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 -0.07 -0.03 0.40 0.05 0.02 -0.31 -0.06 -0.03 0.36 13 1 -0.06 0.00 0.16 -0.01 0.00 0.02 -0.06 0.00 0.16 14 6 0.01 0.02 -0.03 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 -0.05 0.02 0.29 -0.06 0.03 0.42 -0.06 0.03 0.36 16 1 -0.08 -0.24 0.12 -0.11 -0.32 0.15 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.14765 447.23751 730.01047 X 0.99990 -0.00049 -0.01382 Y 0.00049 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19366 0.11865 Rotational constants (GHZ): 4.59049 4.03531 2.47221 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.4 (Joules/Mol) 95.77280 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.75 570.34 603.39 607.40 715.30 (Kelvin) 760.06 827.41 1260.77 1261.47 1302.71 1308.99 1466.53 1563.83 1578.42 1593.47 1633.26 1636.84 1676.18 1758.57 1795.14 1823.64 1967.74 2002.01 2031.08 2034.92 2266.16 2310.50 2413.72 2416.31 2418.09 2491.49 4746.74 4747.37 4753.65 4756.52 4772.06 4775.75 4852.00 4860.10 4860.61 4867.11 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.844 73.256 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.883 7.773 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811338D-57 -57.090798 -131.456421 Total V=0 0.129144D+14 13.111074 30.189363 Vib (Bot) 0.216444D-69 -69.664654 -160.408793 Vib (Bot) 1 0.947122D+00 -0.023594 -0.054327 Vib (Bot) 2 0.450810D+00 -0.346007 -0.796710 Vib (Bot) 3 0.418894D+00 -0.377896 -0.870137 Vib (Bot) 4 0.415239D+00 -0.381702 -0.878902 Vib (Bot) 5 0.331418D+00 -0.479624 -1.104374 Vib (Bot) 6 0.303230D+00 -0.518228 -1.193263 Vib (Bot) 7 0.266279D+00 -0.574664 -1.323212 Vib (V=0) 0.344523D+01 0.537219 1.236991 Vib (V=0) 1 0.157100D+01 0.196176 0.451712 Vib (V=0) 2 0.117322D+01 0.069381 0.159755 Vib (V=0) 3 0.115228D+01 0.061559 0.141745 Vib (V=0) 4 0.114994D+01 0.060676 0.139711 Vib (V=0) 5 0.109987D+01 0.041339 0.095187 Vib (V=0) 6 0.108476D+01 0.035335 0.081362 Vib (V=0) 7 0.106648D+01 0.027954 0.064367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128250D+06 5.108058 11.761738 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020857 0.000016213 -0.000055840 2 1 -0.000002232 -0.000017125 -0.000010202 3 6 -0.000083305 -0.000082320 0.000031313 4 1 0.000001911 0.000003706 0.000024470 5 1 -0.000002041 -0.000003202 0.000009951 6 6 0.000104065 -0.000041286 -0.000017212 7 1 0.000004023 -0.000009201 0.000020445 8 1 0.000009097 0.000013511 0.000020884 9 1 -0.000013076 0.000012836 -0.000003439 10 6 -0.000059149 0.000084906 -0.000026338 11 6 0.000043327 -0.000017340 0.000041756 12 1 -0.000003459 -0.000005371 -0.000020833 13 1 -0.000005833 0.000006406 0.000008279 14 6 0.000053891 0.000020534 0.000041617 15 1 -0.000005954 -0.000001376 -0.000039575 16 1 -0.000020408 0.000019110 -0.000025276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104065 RMS 0.000034781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096501 RMS 0.000026042 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 --- -0.05367 0.01004 0.01151 0.01403 0.01610 Eigenvalues --- 0.02145 0.02357 0.02765 0.03144 0.03429 Eigenvalues --- 0.03706 0.03936 0.04987 0.05421 0.06030 Eigenvalues --- 0.08284 0.11865 0.12477 0.12534 0.12924 Eigenvalues --- 0.13280 0.13827 0.15079 0.16454 0.16734 Eigenvalues --- 0.19571 0.23335 0.30040 0.35098 0.35854 Eigenvalues --- 0.36321 0.36756 0.37801 0.39061 0.39228 Eigenvalues --- 0.39340 0.39624 0.39951 0.44158 0.49178 Eigenvalues --- 0.52389 0.615341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00062 -0.14680 0.14445 -0.13558 0.04268 R6 R7 R8 R9 R10 1 -0.01935 -0.01311 0.43700 0.14979 0.08738 R11 R12 R13 R14 R15 1 0.22561 0.10779 -0.04777 0.01164 0.01829 R16 R17 R18 R19 R20 1 -0.38574 -0.09162 -0.19878 0.03274 -0.08620 R21 R22 R23 R24 R25 1 -0.20731 -0.00366 -0.14388 -0.01301 0.00078 R26 R27 R28 A1 A2 1 0.14051 0.01165 0.01716 0.02830 -0.01649 A3 A4 A5 A6 A7 1 -0.01339 0.07172 0.06907 0.01604 -0.06753 A8 A9 A10 A11 A12 1 -0.06707 -0.01907 0.05066 0.01955 0.06404 A13 A14 A15 A16 A17 1 0.01241 0.02354 -0.02603 -0.06619 -0.06862 A18 D1 D2 D3 D4 1 -0.01590 -0.17325 0.11922 -0.18134 0.11112 D5 D6 D7 D8 D9 1 0.11516 -0.17226 0.11436 -0.17306 -0.13480 D10 D11 D12 D13 D14 1 -0.10904 0.11754 0.14329 0.09788 -0.18320 D15 D16 1 0.13128 -0.14980 Angle between quadratic step and forces= 71.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032111 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62548 -0.00010 0.00000 -0.00015 -0.00015 2.62534 R3 2.62569 -0.00010 0.00000 -0.00036 -0.00036 2.62534 R4 5.05744 -0.00001 0.00000 0.00090 0.00090 5.05834 R5 5.24692 -0.00001 0.00000 0.00061 0.00061 5.24753 R6 2.03331 -0.00001 0.00000 0.00002 0.00002 2.03333 R7 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R8 3.81691 0.00007 0.00000 0.00115 0.00115 3.81806 R9 5.05760 0.00000 0.00000 0.00074 0.00074 5.05834 R10 4.51999 0.00000 0.00000 0.00071 0.00071 4.52070 R11 4.64237 0.00003 0.00000 0.00094 0.00094 4.64331 R12 4.51982 0.00001 0.00000 0.00088 0.00088 4.52070 R13 5.24668 -0.00001 0.00000 0.00085 0.00085 5.24753 R14 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03002 R15 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R16 3.81646 0.00002 0.00000 0.00160 0.00160 3.81806 R17 4.51973 0.00000 0.00000 0.00097 0.00097 4.52070 R18 4.64174 0.00003 0.00000 0.00157 0.00157 4.64331 R19 5.24693 -0.00001 0.00000 0.00060 0.00060 5.24753 R20 4.51959 0.00001 0.00000 0.00111 0.00111 4.52070 R21 4.64242 -0.00001 0.00000 0.00089 0.00089 4.64331 R22 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R23 2.62550 -0.00007 0.00000 -0.00016 -0.00016 2.62534 R24 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R25 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R26 2.62557 -0.00004 0.00000 -0.00024 -0.00024 2.62534 R27 2.03014 -0.00004 0.00000 -0.00012 -0.00012 2.03002 R28 2.03326 0.00001 0.00000 0.00007 0.00007 2.03333 A1 2.06286 0.00001 0.00000 -0.00003 -0.00003 2.06283 A2 2.06282 0.00001 0.00000 0.00001 0.00001 2.06283 A3 2.10295 -0.00002 0.00000 0.00019 0.00019 2.10314 A4 2.07720 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A5 2.07462 0.00001 0.00000 0.00012 0.00012 2.07474 A6 1.98636 0.00001 0.00000 0.00016 0.00016 1.98651 A7 2.07452 0.00001 0.00000 0.00022 0.00022 2.07474 A8 2.07714 -0.00003 0.00000 -0.00006 -0.00006 2.07707 A9 1.98631 0.00001 0.00000 0.00020 0.00020 1.98651 A10 2.07713 -0.00002 0.00000 -0.00006 -0.00006 2.07707 A11 1.98645 0.00001 0.00000 0.00007 0.00007 1.98651 A12 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A13 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A14 2.10293 0.00001 0.00000 0.00021 0.00021 2.10314 A15 2.06291 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A16 2.07455 0.00001 0.00000 0.00019 0.00019 2.07474 A17 2.07712 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A18 1.98640 0.00000 0.00000 0.00012 0.00012 1.98651 D1 0.31614 -0.00002 0.00000 -0.00057 -0.00057 0.31556 D2 2.87127 0.00000 0.00000 -0.00024 -0.00024 2.87103 D3 3.10273 -0.00003 0.00000 -0.00005 -0.00005 3.10268 D4 -0.62532 -0.00001 0.00000 0.00029 0.00029 -0.62503 D5 -2.87114 0.00001 0.00000 0.00011 0.00011 -2.87103 D6 -0.31640 0.00000 0.00000 0.00084 0.00084 -0.31556 D7 0.62544 0.00002 0.00000 -0.00041 -0.00041 0.62503 D8 -3.10300 0.00002 0.00000 0.00032 0.00032 -3.10268 D9 0.31576 0.00001 0.00000 -0.00020 -0.00020 0.31556 D10 3.10241 0.00001 0.00000 0.00028 0.00028 3.10268 D11 2.87106 0.00000 0.00000 -0.00003 -0.00003 2.87103 D12 -0.62548 -0.00001 0.00000 0.00045 0.00045 -0.62503 D13 0.62559 0.00002 0.00000 -0.00055 -0.00055 0.62503 D14 -3.10265 0.00001 0.00000 -0.00004 -0.00004 -3.10268 D15 -2.87097 0.00001 0.00000 -0.00006 -0.00006 -2.87103 D16 -0.31602 0.00001 0.00000 0.00046 0.00046 -0.31556 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.323322D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3895 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.6763 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7765 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R8 R(3,10) 2.0198 -DE/DX = 0.0001 ! ! R9 R(3,11) 2.6764 -DE/DX = 0.0 ! ! R10 R(3,12) 2.3919 -DE/DX = 0.0 ! ! R11 R(4,10) 2.4566 -DE/DX = 0.0 ! ! R12 R(5,10) 2.3918 -DE/DX = 0.0 ! ! R13 R(5,11) 2.7764 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,8) 1.076 -DE/DX = 0.0 ! ! R16 R(6,14) 2.0196 -DE/DX = 0.0 ! ! R17 R(6,15) 2.3917 -DE/DX = 0.0 ! ! R18 R(6,16) 2.4563 -DE/DX = 0.0 ! ! R19 R(7,11) 2.7766 -DE/DX = 0.0 ! ! R20 R(7,14) 2.3917 -DE/DX = 0.0 ! ! R21 R(8,14) 2.4567 -DE/DX = 0.0 ! ! R22 R(9,10) 1.076 -DE/DX = 0.0 ! ! R23 R(10,11) 1.3894 -DE/DX = -0.0001 ! ! R24 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R25 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R26 R(11,14) 1.3894 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R28 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1931 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.191 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4902 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0146 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8672 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8098 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8614 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0113 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8071 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0108 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8149 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8701 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1902 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.4889 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1958 -DE/DX = 0.0 ! ! A16 A(11,14,15) 118.863 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.0104 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8121 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1134 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5119 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7735 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.828 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5043 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.1283 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8352 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7888 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.092 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7549 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.4999 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.8372 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) 35.8435 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) -177.7685 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -164.4947 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 16:10:45 2011.