Entering Link 1 = C:\G03W\l1.exe PID= 3968. 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 10-Dec-2010 ****************************************** %chk=chair_ts_frozen_coord_bondderiv_partg.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=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; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------------------- Chair TS optimisation - Frozen Co-ordinate method Bond/Derivative ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 11 B12 10 A11 3 D10 0 C 11 B13 10 A12 3 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07601 B2 1.38148 B3 1.07295 B4 1.07425 B5 1.38113 B6 1.07421 B7 1.07287 B8 2.59763 B9 2.2 B10 1.38149 B11 1.07294 B12 1.076 B13 1.38114 B14 1.07287 B15 1.07422 A1 118.09478 A2 119.77773 A3 120.02202 A4 121.9764 A5 120.04167 A6 119.77699 A7 123.71794 A8 99.64443 A9 99.65173 A10 93.92499 A11 118.09581 A12 121.97363 A13 119.77748 A14 120.04153 D1 167.60868 D2 14.38533 D3 -28.07199 D4 -178.71663 D5 27.97482 D6 71.02855 D7 72.14825 D8 -54.92658 D9 66.17581 D10 -92.17343 D11 72.14459 D12 27.97958 D13 -178.71221 The following ModRedundant input section has been read: B 3 10 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3815 estimate D2E/DX2 ! ! R3 R(1,6) 1.3811 estimate D2E/DX2 ! ! R4 R(1,10) 2.7869 estimate D2E/DX2 ! ! R5 R(1,12) 2.8456 estimate D2E/DX2 ! ! R6 R(1,14) 2.7863 estimate D2E/DX2 ! ! R7 R(1,15) 2.8436 estimate D2E/DX2 ! ! R8 R(3,4) 1.073 estimate D2E/DX2 ! ! R9 R(3,5) 1.0743 estimate D2E/DX2 ! ! R10 R(3,9) 2.5976 estimate D2E/DX2 ! ! R11 R(3,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,11) 2.787 estimate D2E/DX2 ! ! R13 R(3,12) 2.5128 estimate D2E/DX2 ! ! R14 R(4,10) 2.513 estimate D2E/DX2 ! ! R15 R(4,11) 2.8459 estimate D2E/DX2 ! ! R16 R(5,10) 2.5976 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,11) 2.7863 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5125 estimate D2E/DX2 ! ! R22 R(6,16) 2.5971 estimate D2E/DX2 ! ! R23 R(7,14) 2.5971 estimate D2E/DX2 ! ! R24 R(8,11) 2.8436 estimate D2E/DX2 ! ! R25 R(8,14) 2.5126 estimate D2E/DX2 ! ! R26 R(9,10) 1.0742 estimate D2E/DX2 ! ! R27 R(10,11) 1.3815 estimate D2E/DX2 ! ! R28 R(10,12) 1.0729 estimate D2E/DX2 ! ! R29 R(11,13) 1.076 estimate D2E/DX2 ! ! R30 R(11,14) 1.3811 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0948 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.104 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9764 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.7777 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.022 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9887 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0417 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.777 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.0034 estimate D2E/DX2 ! ! A10 A(9,10,11) 120.0236 estimate D2E/DX2 ! ! A11 A(9,10,12) 114.9906 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.7744 estimate D2E/DX2 ! ! A13 A(10,11,13) 118.0958 estimate D2E/DX2 ! ! A14 A(10,11,14) 121.9736 estimate D2E/DX2 ! ! A15 A(13,11,14) 118.1054 estimate D2E/DX2 ! ! A16 A(11,14,15) 119.7775 estimate D2E/DX2 ! ! A17 A(11,14,16) 120.0415 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.0029 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 167.6087 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 14.3853 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -28.072 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 178.7047 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -14.3987 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -167.7072 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -178.7166 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 27.9748 estimate D2E/DX2 ! ! D9 D(9,10,11,13) 14.3905 estimate D2E/DX2 ! ! D10 D(9,10,11,14) 178.7085 estimate D2E/DX2 ! ! D11 D(12,10,11,13) 167.6146 estimate D2E/DX2 ! ! D12 D(12,10,11,14) -28.0674 estimate D2E/DX2 ! ! D13 D(10,11,14,15) 27.9796 estimate D2E/DX2 ! ! D14 D(10,11,14,16) -178.7122 estimate D2E/DX2 ! ! D15 D(13,11,14,15) -167.7038 estimate D2E/DX2 ! ! D16 D(13,11,14,16) -14.3956 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 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 1.076007 3 6 0 1.218704 0.000000 -0.650585 4 1 0 1.260432 -0.199840 -1.703935 5 1 0 2.117147 -0.231082 -0.108902 6 6 0 -1.176419 0.316646 -0.650615 7 1 0 -2.104305 0.326930 -0.109452 8 1 0 -1.267907 0.135954 -1.704190 9 1 0 2.432347 2.157097 -1.439064 10 6 0 1.505154 2.167352 -0.896642 11 6 0 0.327807 2.484325 -1.546171 12 1 0 1.598196 2.349187 0.156676 13 1 0 0.326882 2.484553 -2.622176 14 6 0 -0.889914 2.484233 -0.894476 15 1 0 -0.930371 2.682326 0.159167 16 1 0 -1.789061 2.715572 -1.434811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.381485 2.113376 0.000000 4 H 2.128854 3.058873 1.072951 0.000000 5 H 2.132503 2.437154 1.074252 1.810819 0.000000 6 C 1.381133 2.113162 2.415964 2.704530 3.382460 7 H 2.132361 2.437272 3.382617 3.760494 4.258172 8 H 2.128459 3.058688 2.704035 2.550540 3.760086 9 H 3.555318 4.110348 2.597633 2.645505 2.751741 10 C 2.786911 3.294579 2.200003 2.513009 2.597605 11 C 2.944482 3.627003 2.787049 2.845948 3.555406 12 H 2.845603 2.986315 2.512840 3.173878 2.645303 13 H 3.627073 4.467260 3.294771 2.986745 4.110506 14 C 2.786296 3.293352 3.267594 3.533194 4.127042 15 H 2.843553 2.983464 3.531160 4.071566 4.224591 16 H 3.554399 4.108440 4.127468 4.227465 5.069444 6 7 8 9 10 6 C 0.000000 7 H 1.074213 0.000000 8 H 1.072866 1.810862 0.000000 9 H 4.126997 5.069377 4.224594 0.000000 10 C 3.267488 4.127350 3.531088 1.074250 0.000000 11 C 2.786314 3.554389 2.843611 2.132520 1.381487 12 H 3.532907 4.227157 4.071335 1.810826 1.072940 13 H 3.293446 4.108501 2.983616 2.437204 2.113388 14 C 2.199997 2.597107 2.512555 3.382457 2.415941 15 H 2.512514 2.645405 3.173333 3.760064 2.704018 16 H 2.597140 2.749830 2.645486 4.258192 3.382606 11 12 13 14 15 11 C 0.000000 12 H 2.128812 0.000000 13 H 1.076005 3.058852 0.000000 14 C 1.381142 2.704413 2.113182 0.000000 15 H 2.128472 2.550419 3.058704 1.072866 0.000000 16 H 2.132371 3.760396 2.437298 1.074218 1.810862 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 -1.440305 -0.000607 -0.304847 2 1 0 -1.803470 -0.001159 -1.317715 3 6 0 -1.070736 1.207940 0.253126 4 1 0 -0.896582 1.276013 1.309658 5 1 0 -1.358642 2.128626 -0.219596 6 6 0 -1.069992 -1.208024 0.254207 7 1 0 -1.357240 -2.129546 -0.217195 8 1 0 -0.894287 -1.274526 1.310496 9 1 0 1.357842 2.129119 0.219485 10 6 0 1.070228 1.208287 -0.253123 11 6 0 1.440365 -0.000093 0.304841 12 1 0 0.895867 1.276180 -1.309621 13 1 0 1.803627 -0.000488 1.317671 14 6 0 1.070456 -1.207654 -0.254191 15 1 0 0.894729 -1.274238 -1.310471 16 1 0 1.358060 -2.129072 0.217208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617186 3.6639526 2.3301247 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 227.7217764662 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) = -231.615185168 A.U. after 11 cycles Convg = 0.6043D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65312 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51244 -0.50423 -0.49624 Alpha occ. eigenvalues -- -0.47969 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28177 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32985 0.37700 0.38177 Alpha virt. eigenvalues -- 0.38745 0.38746 0.41751 0.53953 0.53996 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87532 0.88081 0.88580 Alpha virt. eigenvalues -- 0.93209 0.98204 0.99649 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08352 1.11643 1.13241 1.18321 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30330 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34741 1.38111 1.40393 1.41095 1.43297 Alpha virt. eigenvalues -- 1.46205 1.51034 1.60785 1.64798 1.65634 Alpha virt. eigenvalues -- 1.75798 1.86355 1.97262 2.23369 2.26209 Alpha virt. eigenvalues -- 2.66229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272743 0.405898 0.441189 -0.051628 -0.046120 0.441426 2 H 0.405898 0.464215 -0.040889 0.002194 -0.002142 -0.040916 3 C 0.441189 -0.040889 5.303953 0.397077 0.389693 -0.106014 4 H -0.051628 0.002194 0.397077 0.469735 -0.023639 0.000587 5 H -0.046120 -0.002142 0.389693 -0.023639 0.471034 0.003067 6 C 0.441426 -0.040916 -0.106014 0.000587 0.003067 5.304302 7 H -0.046114 -0.002138 0.003064 -0.000016 -0.000058 0.389716 8 H -0.051660 0.002196 0.000588 0.001811 -0.000016 0.397123 9 H 0.000513 -0.000007 -0.006581 -0.000245 -0.000047 0.000124 10 C -0.036273 0.000136 0.096644 -0.011841 -0.006581 -0.016863 11 C -0.038480 0.000026 -0.036256 -0.003731 0.000513 -0.036325 12 H -0.003734 0.000264 -0.011849 0.000522 -0.000245 0.000321 13 H 0.000026 0.000003 0.000136 0.000264 -0.000007 0.000128 14 C -0.036325 0.000128 -0.016860 0.000321 0.000124 0.096168 15 H -0.003752 0.000267 0.000323 0.000002 -0.000005 -0.011858 16 H 0.000513 -0.000007 0.000124 -0.000005 0.000000 -0.006580 7 8 9 10 11 12 1 C -0.046114 -0.051660 0.000513 -0.036273 -0.038480 -0.003734 2 H -0.002138 0.002196 -0.000007 0.000136 0.000026 0.000264 3 C 0.003064 0.000588 -0.006581 0.096644 -0.036256 -0.011849 4 H -0.000016 0.001811 -0.000245 -0.011841 -0.003731 0.000522 5 H -0.000058 -0.000016 -0.000047 -0.006581 0.000513 -0.000245 6 C 0.389716 0.397123 0.000124 -0.016863 -0.036325 0.000321 7 H 0.470903 -0.023613 0.000000 0.000124 0.000513 -0.000005 8 H -0.023613 0.469653 -0.000005 0.000323 -0.003751 0.000002 9 H 0.000000 -0.000005 0.471024 0.389694 -0.046115 -0.023637 10 C 0.000124 0.000323 0.389694 5.303959 0.441188 0.397082 11 C 0.000513 -0.003751 -0.046115 0.441188 5.272734 -0.051636 12 H -0.000005 0.000002 -0.023637 0.397082 -0.051636 0.469742 13 H -0.000007 0.000267 -0.002141 -0.040887 0.405897 0.002194 14 C -0.006582 -0.011855 0.003067 -0.106021 0.441427 0.000588 15 H -0.000246 0.000524 -0.000016 0.000588 -0.051658 0.001811 16 H -0.000047 -0.000246 -0.000058 0.003064 -0.046112 -0.000016 13 14 15 16 1 C 0.000026 -0.036325 -0.003752 0.000513 2 H 0.000003 0.000128 0.000267 -0.000007 3 C 0.000136 -0.016860 0.000323 0.000124 4 H 0.000264 0.000321 0.000002 -0.000005 5 H -0.000007 0.000124 -0.000005 0.000000 6 C 0.000128 0.096168 -0.011858 -0.006580 7 H -0.000007 -0.006582 -0.000246 -0.000047 8 H 0.000267 -0.011855 0.000524 -0.000246 9 H -0.002141 0.003067 -0.000016 -0.000058 10 C -0.040887 -0.106021 0.000588 0.003064 11 C 0.405897 0.441427 -0.051658 -0.046112 12 H 0.002194 0.000588 0.001811 -0.000016 13 H 0.464209 -0.040913 0.002195 -0.002138 14 C -0.040913 5.304295 0.397123 0.389715 15 H 0.002195 0.397123 0.469655 -0.023614 16 H -0.002138 0.389715 -0.023614 0.470904 Mulliken atomic charges: 1 1 C -0.248221 2 H 0.210774 3 C -0.414341 4 H 0.218594 5 H 0.214431 6 C -0.414405 7 H 0.214507 8 H 0.218659 9 H 0.214432 10 C -0.414335 11 C -0.248233 12 H 0.218598 13 H 0.210775 14 C -0.414399 15 H 0.218661 16 H 0.214505 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037447 2 H 0.000000 3 C 0.018684 4 H 0.000000 5 H 0.000000 6 C 0.018760 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018695 11 C -0.037458 12 H 0.000000 13 H 0.000000 14 C 0.018767 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0013 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9772 YY= -35.6213 ZZ= -36.6078 XY= -0.0017 XZ= 1.9053 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2418 YY= 3.1142 ZZ= 2.1276 XY= -0.0017 XZ= 1.9053 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0139 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0041 XXZ= 0.0011 XZZ= -0.0006 YZZ= 0.0034 YYZ= 0.0001 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9008 YYYY= -307.7674 ZZZZ= -87.0882 XXXY= -0.0123 XXXZ= 13.5669 YYYX= -0.0033 YYYZ= 0.0025 ZZZX= 2.5938 ZZZY= 0.0012 XXYY= -116.4193 XXZZ= -78.7458 YYZZ= -68.7554 XXYZ= 0.0014 YYXZ= 4.1281 ZZXY= -0.0012 N-N= 2.277217764662D+02 E-N=-9.937164423682D+02 KE= 2.311159788232D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132725 -0.000018049 -0.000010483 2 1 -0.000002651 0.000004953 -0.000013345 3 6 0.001430367 0.011186955 -0.001246609 4 1 -0.000028535 0.000038326 0.000021342 5 1 0.000006921 -0.000005292 0.000001964 6 6 0.001425976 0.011079453 -0.001233865 7 1 -0.000026728 -0.000013850 0.000014983 8 1 -0.000001072 -0.000008498 -0.000026473 9 1 0.000008978 0.000002579 -0.000002018 10 6 -0.001525251 -0.011171443 0.001241342 11 6 0.000131532 -0.000029614 0.000016868 12 1 -0.000029046 -0.000021136 -0.000015310 13 1 -0.000004875 -0.000003437 0.000012529 14 6 -0.001501149 -0.011069559 0.001226962 15 1 0.000002393 0.000008849 0.000025282 16 1 -0.000019585 0.000019764 -0.000013170 ------------------------------------------------------------------- Cartesian Forces: Max 0.011186955 RMS 0.003259810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003366937 RMS 0.001072294 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018707 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 0.000094 0.000016 2 1 0 -0.000042 0.000041 1.076024 3 6 0 1.218884 0.000377 -0.650643 4 1 0 1.260528 -0.199847 -1.704084 5 1 0 2.117310 -0.231071 -0.108726 6 6 0 -1.176525 0.316651 -0.650629 7 1 0 -2.104397 0.326847 -0.109509 8 1 0 -1.268012 0.135982 -1.704219 9 1 0 2.432501 2.157044 -1.439240 10 6 0 1.505230 2.166942 -0.896584 11 6 0 0.327752 2.484243 -1.546187 12 1 0 1.598290 2.349168 0.156825 13 1 0 0.326831 2.484524 -2.622192 14 6 0 -0.890018 2.484256 -0.894462 15 1 0 -0.930479 2.682326 0.159196 16 1 0 -1.789129 2.715676 -1.434755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.381707 2.113566 0.000000 4 H 2.129072 3.059084 1.073109 0.000000 5 H 2.132697 2.437257 1.074435 1.811137 0.000000 6 C 1.381189 2.113216 2.416198 2.704767 3.382751 7 H 2.132397 2.437334 3.382840 3.760691 4.258413 8 H 2.128534 3.058754 2.704267 2.550744 3.760416 9 H 3.555434 4.110533 2.597300 2.645487 2.751855 10 C 2.786563 3.294311 2.199201 2.512693 2.597272 11 C 2.944348 3.626941 2.786702 2.845934 3.555522 12 H 2.845589 2.986301 2.512524 3.174043 2.645285 13 H 3.627011 4.467247 3.294503 2.986730 4.110691 14 C 2.786257 3.293356 3.267502 3.533376 4.127275 15 H 2.843491 2.983444 3.531070 4.071762 4.224770 16 H 3.554409 4.108468 4.127447 4.227673 5.069707 6 7 8 9 10 6 C 0.000000 7 H 1.074179 0.000000 8 H 1.072876 1.810820 0.000000 9 H 4.127230 5.069640 4.224773 0.000000 10 C 3.267397 4.127329 3.530998 1.074433 0.000000 11 C 2.786275 3.554399 2.843548 2.132714 1.381709 12 H 3.533088 4.227365 4.071532 1.811145 1.073097 13 H 3.293450 4.108530 2.983597 2.437307 2.113577 14 C 2.200012 2.597169 2.512564 3.382748 2.416176 15 H 2.512524 2.645481 3.173344 3.760393 2.704251 16 H 2.597202 2.749941 2.645562 4.258433 3.382830 11 12 13 14 15 11 C 0.000000 12 H 2.129029 0.000000 13 H 1.076005 3.059063 0.000000 14 C 1.381198 2.704650 2.113237 0.000000 15 H 2.128548 2.550622 3.058770 1.072876 0.000000 16 H 2.132408 3.760593 2.437360 1.074184 1.810820 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 -1.440241 -0.000647 -0.304822 2 1 0 -1.803506 -0.001202 -1.317655 3 6 0 -1.070331 1.208073 0.253099 4 1 0 -0.896463 1.276113 1.309840 5 1 0 -1.358682 2.128789 -0.219707 6 6 0 -1.069983 -1.208125 0.254275 7 1 0 -1.357320 -2.129622 -0.217044 8 1 0 -0.894200 -1.274630 1.310561 9 1 0 1.357881 2.129284 0.219597 10 6 0 1.069821 1.208421 -0.253096 11 6 0 1.440301 -0.000132 0.304816 12 1 0 0.895747 1.276281 -1.309803 13 1 0 1.803663 -0.000530 1.317611 14 6 0 1.070449 -1.207755 -0.254259 15 1 0 0.894643 -1.274341 -1.310536 16 1 0 1.358142 -2.129148 0.217058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609859 3.6645998 2.3302186 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 227.7170731790 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) = -231.615201909 A.U. after 8 cycles Convg = 0.9856D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067537 -0.000000326 -0.000112753 2 1 -0.000000010 0.000007528 -0.000016311 3 6 0.001444772 0.011210216 -0.001252654 4 1 -0.000019987 0.000051675 0.000137988 5 1 -0.000095269 0.000028607 -0.000081177 6 6 0.001574583 0.010942291 -0.001175513 7 1 -0.000044930 -0.000003454 0.000035484 8 1 0.000007584 0.000006897 -0.000019343 9 1 -0.000098443 -0.000003610 0.000081219 10 6 -0.001517392 -0.011197651 0.001247324 11 6 0.000064081 -0.000029822 0.000119222 12 1 -0.000024347 -0.000036202 -0.000131933 13 1 -0.000002990 -0.000006614 0.000015493 14 6 -0.001322053 -0.010975727 0.001168457 15 1 0.000006744 -0.000008268 0.000018150 16 1 -0.000039880 0.000014463 -0.000033653 ------------------------------------------------------------------- Cartesian Forces: Max 0.011210216 RMS 0.003246357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003328609 RMS 0.001057721 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018718 RMS(Int)= 0.00051376 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000055 0.000082 0.000016 2 1 0 0.000052 0.000029 1.076024 3 6 0 1.218807 -0.000023 -0.650599 4 1 0 1.260540 -0.199841 -1.703964 5 1 0 2.117215 -0.231186 -0.108959 6 6 0 -1.176495 0.317057 -0.650673 7 1 0 -2.104459 0.326983 -0.109276 8 1 0 -1.268002 0.135973 -1.704339 9 1 0 2.432440 2.157180 -1.439007 10 6 0 1.505260 2.167348 -0.896628 11 6 0 0.327839 2.484231 -1.546188 12 1 0 1.598300 2.349159 0.156705 13 1 0 0.326925 2.484511 -2.622192 14 6 0 -0.890094 2.483856 -0.894418 15 1 0 -0.930467 2.682332 0.159316 16 1 0 -1.789224 2.715560 -1.434988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.381542 2.113431 0.000000 4 H 2.128929 3.058939 1.072962 0.000000 5 H 2.132539 2.437216 1.074218 1.810777 0.000000 6 C 1.381355 2.113351 2.416198 2.704764 3.382683 7 H 2.132555 2.437376 3.382908 3.760824 4.258413 8 H 2.128677 3.058899 2.704272 2.550744 3.760284 9 H 3.555328 4.110376 2.597695 2.645581 2.751852 10 C 2.786872 3.294583 2.200019 2.513018 2.597667 11 C 2.944348 3.626941 2.787010 2.845886 3.555416 12 H 2.845541 2.986295 2.512849 3.173889 2.645379 13 H 3.627011 4.467248 3.294776 2.986725 4.110534 14 C 2.785949 3.293084 3.267502 3.533104 4.127021 15 H 2.843539 2.983450 3.531342 4.071762 4.224799 16 H 3.554516 4.108625 4.127701 4.227644 5.069707 6 7 8 9 10 6 C 0.000000 7 H 1.074396 0.000000 8 H 1.073023 1.811180 0.000000 9 H 4.126977 5.069641 4.224802 0.000000 10 C 3.267397 4.127583 3.531270 1.074216 0.000000 11 C 2.785967 3.554506 2.843596 2.132556 1.381544 12 H 3.532816 4.227336 4.071532 1.810784 1.072950 13 H 3.293178 4.108687 2.983602 2.437266 2.113442 14 C 2.199194 2.596773 2.512239 3.382680 2.416176 15 H 2.512198 2.645386 3.173498 3.760261 2.704255 16 H 2.596807 2.749943 2.645467 4.258433 3.382898 11 12 13 14 15 11 C 0.000000 12 H 2.128887 0.000000 13 H 1.076005 3.058919 0.000000 14 C 1.381363 2.704646 2.113372 0.000000 15 H 2.128690 2.550623 3.058915 1.073023 0.000000 16 H 2.132565 3.760726 2.437401 1.074401 1.811180 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 -1.440242 -0.000568 -0.304822 2 1 0 -1.803506 -0.001116 -1.317655 3 6 0 -1.070728 1.208040 0.253194 4 1 0 -0.896496 1.276115 1.309724 5 1 0 -1.358723 2.128702 -0.219444 6 6 0 -1.069585 -1.208157 0.254179 7 1 0 -1.357279 -2.129711 -0.217306 8 1 0 -0.894167 -1.274628 1.310678 9 1 0 1.357922 2.129196 0.219334 10 6 0 1.070219 1.208388 -0.253192 11 6 0 1.440301 -0.000053 0.304816 12 1 0 0.895780 1.276284 -1.309687 13 1 0 1.803664 -0.000444 1.317611 14 6 0 1.070051 -1.207787 -0.254163 15 1 0 0.894609 -1.274338 -1.310653 16 1 0 1.358101 -2.129237 0.217320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609860 3.6645997 2.3302184 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 227.7170697259 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) = -231.615201820 A.U. after 8 cycles Convg = 0.3705D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199867 -0.000017874 -0.000112885 2 1 -0.000004526 0.000008194 -0.000016311 3 6 0.001251377 0.011093277 -0.001188247 4 1 -0.000032917 0.000055467 0.000028460 5 1 0.000027164 0.000000003 0.000022473 6 6 0.001418384 0.011105472 -0.001239767 7 1 0.000080810 -0.000007674 -0.000068034 8 1 -0.000005881 0.000006491 0.000090206 9 1 0.000027132 -0.000007794 -0.000022546 10 6 -0.001673802 -0.011034449 0.001183124 11 6 0.000196419 -0.000047260 0.000119217 12 1 -0.000037738 -0.000036544 -0.000022422 13 1 -0.000007525 -0.000006077 0.000015496 14 6 -0.001515242 -0.011092713 0.001232863 15 1 -0.000006248 -0.000004349 -0.000091382 16 1 0.000082724 -0.000014171 0.000069755 ------------------------------------------------------------------- Cartesian Forces: Max 0.011105472 RMS 0.003246482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003310865 RMS 0.001057720 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04174 -0.00020 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02423 0.02566 0.02608 Eigenvalues --- 0.02854 0.10579 0.12561 0.13774 0.14440 Eigenvalues --- 0.15078 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15997 0.18772 0.32782 0.33020 Eigenvalues --- 0.33537 0.33756 0.33820 0.34935 0.35820 Eigenvalues --- 0.36470 0.36481 0.36641 0.43566 0.43880 Eigenvalues --- 0.45351 0.461551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10959 0.10918 0.15398 -0.03259 R6 R7 R8 R9 R10 1 -0.15286 0.03255 -0.00096 -0.00703 0.21717 R11 R12 R13 R14 R15 1 0.37523 0.15400 0.09961 0.09963 -0.03256 R16 R17 R18 R19 R20 1 0.21719 0.00691 0.00076 -0.15286 -0.37421 R21 R22 R23 R24 R25 1 -0.09945 -0.21731 -0.21730 0.03255 -0.09946 R26 R27 R28 R29 R30 1 -0.00703 -0.10960 -0.00095 -0.00003 0.10918 R31 R32 A1 A2 A3 1 0.00075 0.00691 0.01140 -0.01114 -0.00037 A4 A5 A6 A7 A8 1 0.04785 0.05013 0.01653 -0.05006 -0.04754 A9 A10 A11 A12 A13 1 -0.01622 0.05014 0.01651 0.04785 0.01140 A14 A15 A16 A17 A18 1 -0.00037 -0.01114 -0.04754 -0.05006 -0.01622 D1 D2 D3 D4 D5 1 0.11828 -0.16267 0.11616 -0.16480 -0.16275 D6 D7 D8 D9 D10 1 0.11747 -0.16400 0.11622 -0.16268 -0.16481 D11 D12 D13 D14 D15 1 0.11826 0.11613 0.11624 -0.16398 0.11749 D16 1 -0.16273 RFO step: Lambda0=2.754249905D-08 Lambda=-7.51373214D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01561302 RMS(Int)= 0.00039205 Iteration 2 RMS(Cart)= 0.00030282 RMS(Int)= 0.00027238 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00108 -0.00108 2.03228 R2 2.61063 0.00113 0.00000 0.00019 0.00010 2.61073 R3 2.60996 0.00123 0.00000 -0.00019 -0.00028 2.60968 R4 5.26650 -0.00167 0.00000 -0.04275 -0.04283 5.22367 R5 5.37741 -0.00036 0.00000 -0.01834 -0.01804 5.35937 R6 5.26534 -0.00162 0.00000 -0.04270 -0.04278 5.22256 R7 5.37354 -0.00031 0.00000 -0.01809 -0.01779 5.35575 R8 2.02758 0.00070 0.00000 -0.00026 -0.00026 2.02732 R9 2.03004 0.00064 0.00000 0.00079 0.00080 2.03084 R10 4.90881 -0.00116 0.00000 -0.06833 -0.06834 4.84047 R11 4.15740 -0.00337 0.00000 -0.10026 -0.10034 4.05706 R12 5.26676 -0.00167 0.00000 -0.04280 -0.04288 5.22388 R13 4.74858 -0.00132 0.00000 -0.06352 -0.06368 4.68490 R14 4.74890 -0.00132 0.00000 -0.06357 -0.06372 4.68518 R15 5.37806 -0.00037 0.00000 -0.01844 -0.01814 5.35992 R16 4.90876 -0.00116 0.00000 -0.06833 -0.06835 4.84042 R17 2.02997 0.00065 0.00000 0.00086 0.00087 2.03084 R18 2.02742 0.00074 0.00000 -0.00017 -0.00017 2.02725 R19 5.26537 -0.00162 0.00000 -0.04269 -0.04277 5.22260 R20 4.15739 -0.00335 0.00000 -0.10073 -0.10081 4.05658 R21 4.74796 -0.00131 0.00000 -0.06465 -0.06480 4.68316 R22 4.90788 -0.00114 0.00000 -0.06859 -0.06860 4.83929 R23 4.90782 -0.00114 0.00000 -0.06856 -0.06858 4.83924 R24 5.37365 -0.00031 0.00000 -0.01810 -0.01780 5.35585 R25 4.74804 -0.00131 0.00000 -0.06467 -0.06482 4.68322 R26 2.03004 0.00064 0.00000 0.00079 0.00080 2.03084 R27 2.61063 0.00113 0.00000 0.00019 0.00010 2.61073 R28 2.02756 0.00071 0.00000 -0.00026 -0.00026 2.02730 R29 2.03335 -0.00001 0.00000 -0.00108 -0.00108 2.03228 R30 2.60998 0.00123 0.00000 -0.00019 -0.00029 2.60969 R31 2.02742 0.00074 0.00000 -0.00017 -0.00017 2.02725 R32 2.02998 0.00065 0.00000 0.00086 0.00087 2.03084 A1 2.06114 -0.00002 0.00000 0.00283 0.00262 2.06376 A2 2.06130 -0.00003 0.00000 0.00286 0.00265 2.06396 A3 2.12889 -0.00006 0.00000 -0.01653 -0.01707 2.11182 A4 2.09052 -0.00039 0.00000 -0.00809 -0.00869 2.08183 A5 2.09478 -0.00053 0.00000 -0.01166 -0.01207 2.08270 A6 2.00693 0.00004 0.00000 -0.00306 -0.00352 2.00341 A7 2.09512 -0.00053 0.00000 -0.01168 -0.01209 2.08303 A8 2.09050 -0.00037 0.00000 -0.00802 -0.00862 2.08188 A9 2.00719 0.00004 0.00000 -0.00306 -0.00353 2.00366 A10 2.09481 -0.00053 0.00000 -0.01166 -0.01208 2.08273 A11 2.00696 0.00004 0.00000 -0.00306 -0.00352 2.00344 A12 2.09046 -0.00038 0.00000 -0.00809 -0.00868 2.08177 A13 2.06116 -0.00002 0.00000 0.00283 0.00262 2.06378 A14 2.12884 -0.00006 0.00000 -0.01653 -0.01706 2.11178 A15 2.06133 -0.00003 0.00000 0.00286 0.00265 2.06398 A16 2.09051 -0.00037 0.00000 -0.00802 -0.00862 2.08189 A17 2.09512 -0.00053 0.00000 -0.01168 -0.01209 2.08303 A18 2.00718 0.00004 0.00000 -0.00306 -0.00353 2.00365 D1 2.92532 -0.00105 0.00000 -0.02107 -0.02092 2.90440 D2 0.25107 0.00104 0.00000 0.03482 0.03465 0.28572 D3 -0.48995 -0.00148 0.00000 -0.06609 -0.06577 -0.55572 D4 3.11898 0.00061 0.00000 -0.01020 -0.01020 3.10879 D5 -0.25130 -0.00104 0.00000 -0.03476 -0.03459 -0.28589 D6 -2.92704 0.00103 0.00000 0.02122 0.02107 -2.90597 D7 -3.11919 -0.00060 0.00000 0.01026 0.01027 -3.10893 D8 0.48825 0.00146 0.00000 0.06624 0.06593 0.55418 D9 0.25116 0.00104 0.00000 0.03481 0.03463 0.28580 D10 3.11905 0.00061 0.00000 -0.01020 -0.01020 3.10885 D11 2.92543 -0.00105 0.00000 -0.02108 -0.02093 2.90449 D12 -0.48987 -0.00148 0.00000 -0.06609 -0.06577 -0.55564 D13 0.48834 0.00146 0.00000 0.06624 0.06592 0.55425 D14 -3.11912 -0.00060 0.00000 0.01025 0.01025 -3.10886 D15 -2.92698 0.00103 0.00000 0.02121 0.02107 -2.90592 D16 -0.25125 -0.00104 0.00000 -0.03477 -0.03460 -0.28585 Item Value Threshold Converged? Maximum Force 0.003367 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.051515 0.001800 NO RMS Displacement 0.015707 0.001200 NO Predicted change in Energy=-2.256043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000319 -0.002625 0.001461 2 1 0 -0.000383 -0.004870 1.076896 3 6 0 1.216433 0.027073 -0.652202 4 1 0 1.253385 -0.189815 -1.702213 5 1 0 2.111459 -0.217355 -0.109880 6 6 0 -1.167160 0.342375 -0.651662 7 1 0 -2.095016 0.339089 -0.109450 8 1 0 -1.258994 0.143923 -1.701915 9 1 0 2.423296 2.145322 -1.438085 10 6 0 1.495939 2.141810 -0.895019 11 6 0 0.328187 2.486932 -1.547628 12 1 0 1.588809 2.341372 0.154961 13 1 0 0.327780 2.489330 -2.623061 14 6 0 -0.887652 2.456972 -0.893433 15 1 0 -0.923829 2.672318 0.156883 16 1 0 -1.783243 2.701402 -1.434822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075438 0.000000 3 C 1.381536 2.114578 0.000000 4 H 2.123516 3.054437 1.072814 0.000000 5 H 2.125585 2.431761 1.074676 1.809026 0.000000 6 C 1.380982 2.114204 2.404357 2.691825 3.369891 7 H 2.125282 2.431709 3.370108 3.745453 4.243119 8 H 2.123023 3.054182 2.691337 2.534449 3.745003 9 H 3.543992 4.101546 2.561467 2.625132 2.728299 10 C 2.764248 3.276532 2.146904 2.479288 2.561439 11 C 2.950506 3.633891 2.764359 2.836347 3.544058 12 H 2.836056 2.979991 2.479144 3.157295 2.624954 13 H 3.633951 4.474193 3.276690 2.980355 4.101674 14 C 2.763660 3.275685 3.223318 3.499092 4.093977 15 H 2.834139 2.977669 3.497522 4.048246 4.199326 16 H 3.543090 4.100149 4.094214 4.201398 5.044136 6 7 8 9 10 6 C 0.000000 7 H 1.074672 0.000000 8 H 1.072776 1.809134 0.000000 9 H 4.093953 5.044094 4.199341 0.000000 10 C 3.223241 4.094127 3.497470 1.074674 0.000000 11 C 2.763682 3.543091 2.834192 2.125601 1.381540 12 H 3.498856 4.201144 4.048056 1.809033 1.072804 13 H 3.275770 4.100209 2.977800 2.431809 2.114591 14 C 2.146648 2.560818 2.478252 3.369888 2.404337 15 H 2.478222 2.624227 3.155986 3.744982 2.691321 16 H 2.560840 2.726598 2.624286 4.243136 3.370098 11 12 13 14 15 11 C 0.000000 12 H 2.123480 0.000000 13 H 1.075435 3.054422 0.000000 14 C 1.380990 2.691720 2.114221 0.000000 15 H 2.123033 2.534339 3.054193 1.072775 0.000000 16 H 2.125290 3.745366 2.431728 1.074676 1.809133 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 -1.445718 -0.000536 -0.293598 2 1 0 -1.818996 -0.000842 -1.302175 3 6 0 -1.043129 1.202173 0.254174 4 1 0 -0.877998 1.267735 1.312173 5 1 0 -1.347887 2.121230 -0.212072 6 6 0 -1.042498 -1.202184 0.254645 7 1 0 -1.346586 -2.121888 -0.210753 8 1 0 -0.875939 -1.266713 1.312445 9 1 0 1.347256 2.121625 0.211976 10 6 0 1.042725 1.202444 -0.254170 11 6 0 1.445769 -0.000122 0.293592 12 1 0 0.877419 1.267856 -1.312141 13 1 0 1.819130 -0.000303 1.302136 14 6 0 1.042864 -1.201893 -0.254632 15 1 0 0.876288 -1.266483 -1.312425 16 1 0 1.347233 -2.121510 0.210763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6073666 3.7390127 2.3676416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9390355741 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) = -231.616932859 A.U. after 12 cycles Convg = 0.1648D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000902156 0.004763900 0.000314146 2 1 -0.000042947 -0.000335975 0.000363206 3 6 0.003914863 0.006378798 -0.001050405 4 1 0.000521269 0.000603900 -0.000500294 5 1 0.000816126 0.000473633 -0.000638611 6 6 -0.002388146 0.007034024 -0.001173075 7 1 -0.000665172 0.000666929 -0.000644258 8 1 -0.000385378 0.000673765 -0.000508353 9 1 0.000666323 -0.000670416 0.000637958 10 6 0.002121788 -0.007174903 0.001042622 11 6 -0.000367507 -0.004846235 -0.000308669 12 1 0.000354381 -0.000710905 0.000504967 13 1 0.000045051 0.000336049 -0.000363828 14 6 -0.004133900 -0.006170719 0.001169776 15 1 -0.000546020 -0.000550256 0.000508314 16 1 -0.000812887 -0.000471589 0.000646504 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174903 RMS 0.002431527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004853506 RMS 0.001655339 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04140 0.00234 0.01616 0.01716 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02726 Eigenvalues --- 0.03053 0.10189 0.12843 0.13692 0.14335 Eigenvalues --- 0.14865 0.15014 0.15322 0.15328 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32628 0.32873 Eigenvalues --- 0.33408 0.33597 0.33781 0.34848 0.35777 Eigenvalues --- 0.36468 0.36481 0.36631 0.43805 0.43991 Eigenvalues --- 0.45432 0.460441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10973 0.10934 0.15553 -0.03128 R6 R7 R8 R9 R10 1 -0.15441 0.03131 -0.00111 -0.00679 0.21805 R11 R12 R13 R14 R15 1 0.37652 0.15556 0.10080 0.10082 -0.03125 R16 R17 R18 R19 R20 1 0.21806 0.00667 0.00090 -0.15441 -0.37534 R21 R22 R23 R24 R25 1 -0.10053 -0.21807 -0.21806 0.03131 -0.10054 R26 R27 R28 R29 R30 1 -0.00679 -0.10974 -0.00110 -0.00003 0.10934 R31 R32 A1 A2 A3 1 0.00090 0.00667 0.01069 -0.01047 -0.00033 A4 A5 A6 A7 A8 1 0.05301 0.05367 0.02207 -0.05356 -0.05267 A9 A10 A11 A12 A13 1 -0.02175 0.05369 0.02205 0.05301 0.01070 A14 A15 A16 A17 A18 1 -0.00034 -0.01047 -0.05267 -0.05356 -0.02175 D1 D2 D3 D4 D5 1 0.11645 -0.16009 0.11422 -0.16232 -0.16008 D6 D7 D8 D9 D10 1 0.11561 -0.16160 0.11409 -0.16009 -0.16233 D11 D12 D13 D14 D15 1 0.11644 0.11420 0.11411 -0.16158 0.11562 D16 1 -0.16007 RFO step: Lambda0=2.100507665D-08 Lambda=-5.28107180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02230319 RMS(Int)= 0.00013802 Iteration 2 RMS(Cart)= 0.00007604 RMS(Int)= 0.00002797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 0.00036 0.00000 0.00023 0.00023 2.03251 R2 2.61073 0.00460 0.00000 0.01034 0.01030 2.62103 R3 2.60968 0.00485 0.00000 0.01050 0.01046 2.62014 R4 5.22367 -0.00203 0.00000 -0.07604 -0.07601 5.14766 R5 5.35937 0.00044 0.00000 -0.03811 -0.03807 5.32130 R6 5.22256 -0.00197 0.00000 -0.07628 -0.07625 5.14631 R7 5.35575 0.00048 0.00000 -0.03792 -0.03788 5.31786 R8 2.02732 0.00082 0.00000 0.00058 0.00057 2.02789 R9 2.03084 0.00108 0.00000 0.00202 0.00202 2.03287 R10 4.84047 -0.00147 0.00000 -0.08917 -0.08918 4.75129 R11 4.05706 -0.00314 0.00000 -0.09134 -0.09143 3.96564 R12 5.22388 -0.00204 0.00000 -0.07612 -0.07609 5.14779 R13 4.68490 -0.00108 0.00000 -0.04793 -0.04793 4.63697 R14 4.68518 -0.00108 0.00000 -0.04801 -0.04802 4.63716 R15 5.35992 0.00043 0.00000 -0.03830 -0.03826 5.32166 R16 4.84042 -0.00147 0.00000 -0.08916 -0.08917 4.75124 R17 2.03084 0.00108 0.00000 0.00203 0.00203 2.03287 R18 2.02725 0.00080 0.00000 0.00055 0.00054 2.02779 R19 5.22260 -0.00197 0.00000 -0.07629 -0.07626 5.14634 R20 4.05658 -0.00311 0.00000 -0.09177 -0.09186 3.96472 R21 4.68316 -0.00102 0.00000 -0.04792 -0.04792 4.63524 R22 4.83929 -0.00147 0.00000 -0.08981 -0.08982 4.74946 R23 4.83924 -0.00147 0.00000 -0.08979 -0.08980 4.74945 R24 5.35585 0.00048 0.00000 -0.03795 -0.03792 5.31793 R25 4.68322 -0.00102 0.00000 -0.04794 -0.04795 4.63527 R26 2.03084 0.00108 0.00000 0.00202 0.00202 2.03286 R27 2.61073 0.00460 0.00000 0.01034 0.01030 2.62103 R28 2.02730 0.00083 0.00000 0.00058 0.00057 2.02788 R29 2.03228 0.00036 0.00000 0.00023 0.00023 2.03251 R30 2.60969 0.00485 0.00000 0.01050 0.01046 2.62015 R31 2.02725 0.00079 0.00000 0.00055 0.00054 2.02779 R32 2.03084 0.00107 0.00000 0.00203 0.00203 2.03288 A1 2.06376 -0.00117 0.00000 -0.00307 -0.00308 2.06068 A2 2.06396 -0.00118 0.00000 -0.00298 -0.00299 2.06097 A3 2.11182 0.00278 0.00000 0.00304 0.00302 2.11485 A4 2.08183 -0.00007 0.00000 -0.00007 -0.00011 2.08172 A5 2.08270 0.00072 0.00000 -0.00001 -0.00003 2.08267 A6 2.00341 -0.00069 0.00000 -0.00663 -0.00665 1.99676 A7 2.08303 0.00072 0.00000 -0.00005 -0.00007 2.08296 A8 2.08188 -0.00003 0.00000 0.00005 0.00001 2.08190 A9 2.00366 -0.00070 0.00000 -0.00676 -0.00678 1.99688 A10 2.08273 0.00072 0.00000 -0.00001 -0.00004 2.08269 A11 2.00344 -0.00069 0.00000 -0.00664 -0.00666 1.99678 A12 2.08177 -0.00006 0.00000 -0.00006 -0.00009 2.08168 A13 2.06378 -0.00117 0.00000 -0.00307 -0.00308 2.06070 A14 2.11178 0.00278 0.00000 0.00305 0.00304 2.11481 A15 2.06398 -0.00118 0.00000 -0.00298 -0.00299 2.06098 A16 2.08189 -0.00003 0.00000 0.00004 0.00001 2.08190 A17 2.08303 0.00072 0.00000 -0.00004 -0.00007 2.08296 A18 2.00365 -0.00070 0.00000 -0.00675 -0.00678 1.99687 D1 2.90440 -0.00038 0.00000 -0.00925 -0.00924 2.89516 D2 0.28572 -0.00011 0.00000 0.00676 0.00675 0.29247 D3 -0.55572 0.00090 0.00000 -0.02047 -0.02042 -0.57613 D4 3.10879 0.00118 0.00000 -0.00445 -0.00443 3.10436 D5 -0.28589 0.00011 0.00000 -0.00670 -0.00669 -0.29258 D6 -2.90597 0.00034 0.00000 0.00949 0.00948 -2.89649 D7 -3.10893 -0.00118 0.00000 0.00453 0.00451 -3.10442 D8 0.55418 -0.00095 0.00000 0.02072 0.02068 0.57485 D9 0.28580 -0.00011 0.00000 0.00674 0.00673 0.29252 D10 3.10885 0.00117 0.00000 -0.00446 -0.00444 3.10441 D11 2.90449 -0.00038 0.00000 -0.00928 -0.00926 2.89523 D12 -0.55564 0.00090 0.00000 -0.02048 -0.02043 -0.57607 D13 0.55425 -0.00095 0.00000 0.02070 0.02065 0.57490 D14 -3.10886 -0.00118 0.00000 0.00451 0.00448 -3.10438 D15 -2.90592 0.00034 0.00000 0.00948 0.00946 -2.89645 D16 -0.28585 0.00011 0.00000 -0.00671 -0.00670 -0.29255 Item Value Threshold Converged? Maximum Force 0.004854 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.049012 0.001800 NO RMS Displacement 0.022338 0.001200 NO Predicted change in Energy=-1.865944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002328 0.017244 -0.008648 2 1 0 0.003089 0.020996 1.066903 3 6 0 1.225243 0.049349 -0.662240 4 1 0 1.266783 -0.181557 -1.709395 5 1 0 2.120367 -0.194113 -0.117530 6 6 0 -1.169862 0.366271 -0.661783 7 1 0 -2.097554 0.364073 -0.117157 8 1 0 -1.269950 0.155306 -1.709131 9 1 0 2.425873 2.120559 -1.430450 10 6 0 1.498683 2.118025 -0.884979 11 6 0 0.325596 2.467034 -1.537515 12 1 0 1.599650 2.329979 0.162132 13 1 0 0.324423 2.463394 -2.613065 14 6 0 -0.896455 2.434591 -0.883306 15 1 0 -0.937351 2.664180 0.164108 16 1 0 -1.792171 2.677920 -1.427113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075558 0.000000 3 C 1.386987 2.117640 0.000000 4 H 2.128592 3.057087 1.073115 0.000000 5 H 2.131341 2.435574 1.075746 1.806322 0.000000 6 C 1.386519 2.117401 2.415981 2.708291 3.381693 7 H 2.131096 2.435652 3.381885 3.761874 4.254695 8 H 2.128237 3.056965 2.707987 2.559001 3.761587 9 H 3.509847 4.063843 2.514273 2.592497 2.678582 10 C 2.724026 3.231745 2.098524 2.453878 2.514250 11 C 2.905754 3.587494 2.724091 2.816099 3.509881 12 H 2.815910 2.949411 2.453781 3.149798 2.592373 13 H 3.587531 4.428400 3.231843 2.949649 4.063921 14 C 2.723307 3.230780 3.199977 3.493745 4.074029 15 H 2.814091 2.947183 3.492420 4.057885 4.195091 16 H 3.508770 4.062305 4.074212 4.196843 5.027080 6 7 8 9 10 6 C 0.000000 7 H 1.075749 0.000000 8 H 1.073062 1.806348 0.000000 9 H 4.074026 5.027065 4.195115 0.000000 10 C 3.199936 4.074165 3.492395 1.075745 0.000000 11 C 2.723326 3.508778 2.814126 2.131355 1.386991 12 H 3.493591 4.196678 4.057761 1.806327 1.073107 13 H 3.230837 4.062349 2.947268 2.435613 2.117652 14 C 2.098039 2.513299 2.452881 3.381693 2.415969 15 H 2.452864 2.591462 3.148665 3.761571 2.707975 16 H 2.513308 2.676403 2.591492 4.254711 3.381880 11 12 13 14 15 11 C 0.000000 12 H 2.128567 0.000000 13 H 1.075557 3.057077 0.000000 14 C 1.386525 2.708214 2.117413 0.000000 15 H 2.128244 2.558919 3.056972 1.073061 0.000000 16 H 2.131103 3.761810 2.435668 1.075752 1.806348 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 -1.423182 -0.000483 -0.292163 2 1 0 -1.790012 -0.000743 -1.303232 3 6 0 -1.018026 1.208008 0.254766 4 1 0 -0.867206 1.279944 1.314791 5 1 0 -1.322300 2.127045 -0.214296 6 6 0 -1.017336 -1.207973 0.255277 7 1 0 -1.320874 -2.127650 -0.213013 8 1 0 -0.865282 -1.279056 1.315130 9 1 0 1.321781 2.127373 0.214228 10 6 0 1.017701 1.208238 -0.254763 11 6 0 1.423214 -0.000140 0.292162 12 1 0 0.866757 1.280063 -1.314771 13 1 0 1.790097 -0.000303 1.303211 14 6 0 1.017637 -1.207731 -0.255270 15 1 0 0.865580 -1.278855 -1.315119 16 1 0 1.321404 -2.127337 0.213015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686129 3.8697802 2.4094318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8859184682 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) = -231.618420876 A.U. after 10 cycles Convg = 0.9130D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415165 0.001104404 -0.001202258 2 1 -0.000043108 -0.000253526 0.000272964 3 6 -0.000255343 0.005349388 0.001629811 4 1 0.000117066 0.000711180 -0.000576583 5 1 -0.000234105 -0.000051241 -0.000356678 6 6 0.001373560 0.005029696 0.001547190 7 1 0.000216138 -0.000130593 -0.000358050 8 1 0.000051235 0.000663397 -0.000596169 9 1 -0.000212010 0.000109477 0.000356863 10 6 -0.001641683 -0.005097868 -0.001633454 11 6 0.000114771 -0.001182251 0.001207582 12 1 -0.000065798 -0.000711380 0.000580310 13 1 0.000023846 0.000256314 -0.000273448 14 6 0.000017604 -0.005212985 -0.001553114 15 1 -0.000121889 -0.000653803 0.000596158 16 1 0.000244551 0.000069790 0.000358876 ------------------------------------------------------------------- Cartesian Forces: Max 0.005349388 RMS 0.001657638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001412211 RMS 0.000614866 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04134 0.00238 0.01615 0.01720 0.01742 Eigenvalues --- 0.01954 0.02065 0.02107 0.02192 0.02425 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02876 Eigenvalues --- 0.03036 0.10126 0.12864 0.13624 0.14267 Eigenvalues --- 0.14859 0.15001 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18925 0.32556 0.32727 Eigenvalues --- 0.33128 0.33319 0.33718 0.34789 0.35741 Eigenvalues --- 0.36461 0.36481 0.36594 0.43884 0.44214 Eigenvalues --- 0.45353 0.460011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10994 0.10953 0.15492 -0.03052 R6 R7 R8 R9 R10 1 -0.15443 0.03011 -0.00122 -0.00676 0.21810 R11 R12 R13 R14 R15 1 0.37633 0.15494 0.10058 0.10059 -0.03049 R16 R17 R18 R19 R20 1 0.21811 0.00663 0.00104 -0.15443 -0.37621 R21 R22 R23 R24 R25 1 -0.10106 -0.21900 -0.21898 0.03011 -0.10107 R26 R27 R28 R29 R30 1 -0.00676 -0.10994 -0.00122 -0.00003 0.10953 R31 R32 A1 A2 A3 1 0.00104 0.00663 0.01056 -0.01031 -0.00040 A4 A5 A6 A7 A8 1 0.05391 0.05491 0.02326 -0.05487 -0.05363 A9 A10 A11 A12 A13 1 -0.02300 0.05493 0.02325 0.05391 0.01056 A14 A15 A16 A17 A18 1 -0.00041 -0.01031 -0.05363 -0.05487 -0.02300 D1 D2 D3 D4 D5 1 0.11607 -0.15935 0.11366 -0.16176 -0.15953 D6 D7 D8 D9 D10 1 0.11539 -0.16093 0.11399 -0.15935 -0.16177 D11 D12 D13 D14 D15 1 0.11606 0.11364 0.11401 -0.16090 0.11540 D16 1 -0.15951 RFO step: Lambda0=2.282118272D-09 Lambda=-2.86760305D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.01831549 RMS(Int)= 0.00020651 Iteration 2 RMS(Cart)= 0.00017077 RMS(Int)= 0.00009781 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00027 0.00000 0.00037 0.00037 2.03288 R2 2.62103 -0.00059 0.00000 -0.00019 -0.00022 2.62081 R3 2.62014 -0.00036 0.00000 -0.00004 -0.00007 2.62007 R4 5.14766 -0.00065 0.00000 -0.04060 -0.04066 5.10700 R5 5.32130 -0.00063 0.00000 -0.04646 -0.04633 5.27496 R6 5.14631 -0.00059 0.00000 -0.04029 -0.04035 5.10596 R7 5.31786 -0.00058 0.00000 -0.04577 -0.04563 5.27223 R8 2.02789 0.00124 0.00000 0.00302 0.00303 2.03092 R9 2.03287 -0.00021 0.00000 -0.00064 -0.00064 2.03223 R10 4.75129 -0.00027 0.00000 -0.05978 -0.05978 4.69150 R11 3.96564 -0.00141 0.00000 -0.09346 -0.09344 3.87220 R12 5.14779 -0.00065 0.00000 -0.04065 -0.04071 5.10708 R13 4.63697 -0.00124 0.00000 -0.09221 -0.09229 4.54469 R14 4.63716 -0.00124 0.00000 -0.09231 -0.09239 4.54476 R15 5.32166 -0.00063 0.00000 -0.04664 -0.04651 5.27515 R16 4.75124 -0.00027 0.00000 -0.05974 -0.05975 4.69150 R17 2.03287 -0.00022 0.00000 -0.00066 -0.00065 2.03222 R18 2.02779 0.00123 0.00000 0.00304 0.00305 2.03084 R19 5.14634 -0.00059 0.00000 -0.04032 -0.04038 5.10596 R20 3.96472 -0.00140 0.00000 -0.09317 -0.09315 3.87157 R21 4.63524 -0.00119 0.00000 -0.09176 -0.09184 4.54340 R22 4.74946 -0.00026 0.00000 -0.05932 -0.05932 4.69014 R23 4.74945 -0.00026 0.00000 -0.05931 -0.05932 4.69012 R24 5.31793 -0.00058 0.00000 -0.04581 -0.04568 5.27225 R25 4.63527 -0.00119 0.00000 -0.09178 -0.09186 4.54341 R26 2.03286 -0.00021 0.00000 -0.00064 -0.00064 2.03222 R27 2.62103 -0.00059 0.00000 -0.00020 -0.00022 2.62081 R28 2.02788 0.00124 0.00000 0.00303 0.00304 2.03091 R29 2.03251 0.00027 0.00000 0.00037 0.00037 2.03288 R30 2.62015 -0.00036 0.00000 -0.00004 -0.00007 2.62008 R31 2.02779 0.00123 0.00000 0.00305 0.00305 2.03084 R32 2.03288 -0.00022 0.00000 -0.00066 -0.00065 2.03222 A1 2.06068 0.00001 0.00000 0.00191 0.00189 2.06257 A2 2.06097 -0.00001 0.00000 0.00185 0.00183 2.06280 A3 2.11485 -0.00004 0.00000 -0.01012 -0.01030 2.10455 A4 2.08172 -0.00013 0.00000 -0.00498 -0.00520 2.07652 A5 2.08267 -0.00004 0.00000 -0.00533 -0.00546 2.07721 A6 1.99676 -0.00026 0.00000 -0.00554 -0.00569 1.99107 A7 2.08296 -0.00005 0.00000 -0.00535 -0.00549 2.07747 A8 2.08190 -0.00012 0.00000 -0.00500 -0.00522 2.07668 A9 1.99688 -0.00025 0.00000 -0.00558 -0.00574 1.99114 A10 2.08269 -0.00004 0.00000 -0.00534 -0.00547 2.07722 A11 1.99678 -0.00026 0.00000 -0.00555 -0.00570 1.99108 A12 2.08168 -0.00012 0.00000 -0.00497 -0.00519 2.07649 A13 2.06070 0.00001 0.00000 0.00191 0.00188 2.06258 A14 2.11481 -0.00003 0.00000 -0.01011 -0.01029 2.10453 A15 2.06098 -0.00002 0.00000 0.00185 0.00182 2.06281 A16 2.08190 -0.00012 0.00000 -0.00500 -0.00522 2.07668 A17 2.08296 -0.00004 0.00000 -0.00535 -0.00549 2.07747 A18 1.99687 -0.00025 0.00000 -0.00558 -0.00573 1.99114 D1 2.89516 -0.00060 0.00000 -0.01849 -0.01843 2.87673 D2 0.29247 0.00034 0.00000 0.01538 0.01532 0.30779 D3 -0.57613 -0.00073 0.00000 -0.03981 -0.03969 -0.61583 D4 3.10436 0.00021 0.00000 -0.00594 -0.00594 3.09842 D5 -0.29258 -0.00035 0.00000 -0.01534 -0.01528 -0.30786 D6 -2.89649 0.00057 0.00000 0.01879 0.01873 -2.87776 D7 -3.10442 -0.00023 0.00000 0.00597 0.00597 -3.09845 D8 0.57485 0.00070 0.00000 0.04011 0.03999 0.61484 D9 0.29252 0.00034 0.00000 0.01536 0.01530 0.30782 D10 3.10441 0.00021 0.00000 -0.00596 -0.00596 3.09844 D11 2.89523 -0.00060 0.00000 -0.01853 -0.01847 2.87676 D12 -0.57607 -0.00073 0.00000 -0.03985 -0.03973 -0.61580 D13 0.57490 0.00070 0.00000 0.04008 0.03996 0.61486 D14 -3.10438 -0.00023 0.00000 0.00595 0.00595 -3.09843 D15 -2.89645 0.00057 0.00000 0.01877 0.01871 -2.87774 D16 -0.29255 -0.00036 0.00000 -0.01536 -0.01530 -0.30785 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.048638 0.001800 NO RMS Displacement 0.018336 0.001200 NO Predicted change in Energy=-1.066978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002700 0.019564 -0.003835 2 1 0 0.001473 0.007983 1.071857 3 6 0 1.225008 0.075087 -0.656746 4 1 0 1.266409 -0.158362 -1.704986 5 1 0 2.117993 -0.180418 -0.114717 6 6 0 -1.162990 0.390998 -0.656168 7 1 0 -2.091656 0.376571 -0.114074 8 1 0 -1.263800 0.177296 -1.704547 9 1 0 2.420013 2.107932 -1.433268 10 6 0 1.491765 2.093242 -0.890461 11 6 0 0.325349 2.464680 -1.542322 12 1 0 1.593291 2.307747 0.157722 13 1 0 0.326241 2.476328 -2.618012 14 6 0 -0.896252 2.408929 -0.888925 15 1 0 -0.937133 2.641359 0.159519 16 1 0 -1.789722 2.664316 -1.430205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075755 0.000000 3 C 1.386871 2.118870 0.000000 4 H 2.126624 3.055911 1.074718 0.000000 5 H 2.127616 2.433744 1.075407 1.804061 0.000000 6 C 1.386483 2.118666 2.408803 2.702553 3.374098 7 H 2.127424 2.433819 3.374262 3.754165 4.246337 8 H 2.126340 3.055814 2.702313 2.552376 3.753937 9 H 3.499709 4.066298 2.482637 2.557484 2.658259 10 C 2.702510 3.227997 2.049080 2.404985 2.482633 11 C 2.906826 3.601970 2.702551 2.791487 3.499738 12 H 2.791390 2.942523 2.404945 3.107769 2.557440 13 H 3.601984 4.451217 3.228049 2.942638 4.066344 14 C 2.701956 3.227246 3.162351 3.454568 4.048430 15 H 2.789943 2.940750 3.453533 4.021245 4.167904 16 H 3.498861 4.065071 4.048573 4.169287 5.009317 6 7 8 9 10 6 C 0.000000 7 H 1.075404 0.000000 8 H 1.074676 1.804067 0.000000 9 H 4.048415 5.009296 4.167905 0.000000 10 C 3.162318 4.048536 3.453509 1.075407 0.000000 11 C 2.701958 3.498857 2.789953 2.127623 1.386873 12 H 3.454480 4.169190 4.021174 1.804064 1.074713 13 H 3.227265 4.065084 2.940782 2.433765 2.118876 14 C 2.048748 2.481907 2.404271 3.374096 2.408794 15 H 2.404263 2.556764 3.106937 3.753924 2.702302 16 H 2.481915 2.656529 2.556781 4.246345 3.374257 11 12 13 14 15 11 C 0.000000 12 H 2.126607 0.000000 13 H 1.075753 3.055902 0.000000 14 C 1.386487 2.702505 2.118673 0.000000 15 H 2.126344 2.552322 3.055819 1.074676 0.000000 16 H 2.127429 3.754123 2.433830 1.075405 1.804068 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 -1.426912 -0.000410 -0.276236 2 1 0 -1.823268 -0.000629 -1.276311 3 6 0 -0.992273 1.204406 0.255664 4 1 0 -0.827640 1.276536 1.315245 5 1 0 -1.313948 2.122905 -0.201924 6 6 0 -0.991713 -1.204397 0.256073 7 1 0 -1.312742 -2.123432 -0.200883 8 1 0 -0.826119 -1.275839 1.315509 9 1 0 1.313461 2.123200 0.201884 10 6 0 0.991983 1.204613 -0.255664 11 6 0 1.426929 -0.000094 0.276238 12 1 0 0.827291 1.276660 -1.315237 13 1 0 1.823304 -0.000217 1.276303 14 6 0 0.991991 -1.204181 -0.256069 15 1 0 0.826405 -1.275662 -1.315503 16 1 0 1.313230 -2.123145 0.200885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051286 3.9511507 2.4426772 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 231.0581155845 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) = -231.619104425 A.U. after 10 cycles Convg = 0.6682D-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 0.000606438 0.002947025 0.000363074 2 1 -0.000013529 -0.000046729 0.000141813 3 6 0.001510560 0.001160172 -0.002203452 4 1 0.000101628 -0.000101175 0.000579730 5 1 0.000502313 0.000159783 -0.000219210 6 6 -0.001374105 0.001444935 -0.002272319 7 1 -0.000442172 0.000267047 -0.000215330 8 1 -0.000138658 -0.000111726 0.000563866 9 1 0.000443961 -0.000284953 0.000218831 10 6 0.001159098 -0.001511712 0.002199492 11 6 -0.000181258 -0.003007947 -0.000360348 12 1 0.000127263 0.000073877 -0.000577135 13 1 -0.000001264 0.000048888 -0.000142222 14 6 -0.001699637 -0.001038436 0.002270847 15 1 -0.000105093 0.000144204 -0.000563899 16 1 -0.000495546 -0.000143251 0.000216260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007947 RMS 0.001083416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002388611 RMS 0.000829510 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04108 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01988 0.02068 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18859 0.32371 0.32615 Eigenvalues --- 0.33104 0.33328 0.33640 0.34717 0.35724 Eigenvalues --- 0.36468 0.36481 0.36661 0.43856 0.44258 Eigenvalues --- 0.45390 0.459041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10999 0.10956 0.15555 -0.02924 R6 R7 R8 R9 R10 1 -0.15484 0.02908 -0.00128 -0.00652 0.21881 R11 R12 R13 R14 R15 1 0.37769 0.15557 0.10122 0.10123 -0.02921 R16 R17 R18 R19 R20 1 0.21883 0.00639 0.00109 -0.15483 -0.37713 R21 R22 R23 R24 R25 1 -0.10135 -0.21939 -0.21938 0.02908 -0.10136 R26 R27 R28 R29 R30 1 -0.00652 -0.11000 -0.00127 -0.00003 0.10957 R31 R32 A1 A2 A3 1 0.00109 0.00639 0.01022 -0.01001 -0.00037 A4 A5 A6 A7 A8 1 0.05692 0.05653 0.02682 -0.05650 -0.05662 A9 A10 A11 A12 A13 1 -0.02655 0.05655 0.02681 0.05692 0.01023 A14 A15 A16 A17 A18 1 -0.00037 -0.01000 -0.05662 -0.05650 -0.02654 D1 D2 D3 D4 D5 1 0.11461 -0.15802 0.11217 -0.16046 -0.15813 D6 D7 D8 D9 D10 1 0.11385 -0.15966 0.11232 -0.15802 -0.16046 D11 D12 D13 D14 D15 1 0.11460 0.11215 0.11234 -0.15964 0.11387 D16 1 -0.15811 RFO step: Lambda0=7.718972024D-10 Lambda=-1.08968378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.02463923 RMS(Int)= 0.00019316 Iteration 2 RMS(Cart)= 0.00012467 RMS(Int)= 0.00003117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R2 2.62081 0.00220 0.00000 0.00655 0.00658 2.62739 R3 2.62007 0.00239 0.00000 0.00699 0.00702 2.62709 R4 5.10700 -0.00123 0.00000 -0.08851 -0.08851 5.01849 R5 5.27496 0.00032 0.00000 -0.03931 -0.03935 5.23561 R6 5.10596 -0.00117 0.00000 -0.08796 -0.08796 5.01799 R7 5.27223 0.00036 0.00000 -0.03765 -0.03769 5.23453 R8 2.03092 -0.00082 0.00000 -0.00347 -0.00347 2.02746 R9 2.03223 0.00068 0.00000 0.00171 0.00171 2.03394 R10 4.69150 -0.00071 0.00000 -0.09133 -0.09133 4.60017 R11 3.87220 -0.00098 0.00000 -0.08789 -0.08780 3.78440 R12 5.10708 -0.00123 0.00000 -0.08861 -0.08862 5.01846 R13 4.54469 0.00036 0.00000 -0.02442 -0.02441 4.52028 R14 4.54476 0.00036 0.00000 -0.02450 -0.02449 4.52027 R15 5.27515 0.00032 0.00000 -0.03952 -0.03956 5.23558 R16 4.69150 -0.00071 0.00000 -0.09133 -0.09134 4.60016 R17 2.03222 0.00068 0.00000 0.00169 0.00170 2.03392 R18 2.03084 -0.00082 0.00000 -0.00342 -0.00341 2.02743 R19 5.10596 -0.00117 0.00000 -0.08795 -0.08795 5.01801 R20 3.87157 -0.00097 0.00000 -0.08798 -0.08789 3.78368 R21 4.54340 0.00040 0.00000 -0.02429 -0.02428 4.51912 R22 4.69014 -0.00070 0.00000 -0.09054 -0.09055 4.59959 R23 4.69012 -0.00070 0.00000 -0.09050 -0.09051 4.59961 R24 5.27225 0.00036 0.00000 -0.03767 -0.03772 5.23453 R25 4.54341 0.00040 0.00000 -0.02432 -0.02431 4.51910 R26 2.03222 0.00068 0.00000 0.00171 0.00171 2.03393 R27 2.62081 0.00220 0.00000 0.00655 0.00658 2.62739 R28 2.03091 -0.00081 0.00000 -0.00347 -0.00346 2.02746 R29 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R30 2.62008 0.00239 0.00000 0.00698 0.00701 2.62709 R31 2.03084 -0.00082 0.00000 -0.00342 -0.00341 2.02743 R32 2.03222 0.00068 0.00000 0.00169 0.00170 2.03392 A1 2.06257 -0.00046 0.00000 -0.00012 -0.00015 2.06242 A2 2.06280 -0.00048 0.00000 -0.00025 -0.00028 2.06252 A3 2.10455 0.00123 0.00000 -0.00219 -0.00217 2.10238 A4 2.07652 0.00001 0.00000 -0.00145 -0.00147 2.07504 A5 2.07721 0.00035 0.00000 -0.00135 -0.00139 2.07581 A6 1.99107 -0.00027 0.00000 -0.00544 -0.00549 1.98558 A7 2.07747 0.00034 0.00000 -0.00153 -0.00159 2.07588 A8 2.07668 0.00001 0.00000 -0.00161 -0.00164 2.07503 A9 1.99114 -0.00026 0.00000 -0.00553 -0.00559 1.98555 A10 2.07722 0.00035 0.00000 -0.00135 -0.00140 2.07582 A11 1.99108 -0.00027 0.00000 -0.00545 -0.00550 1.98558 A12 2.07649 0.00001 0.00000 -0.00143 -0.00145 2.07504 A13 2.06258 -0.00046 0.00000 -0.00013 -0.00015 2.06242 A14 2.10453 0.00123 0.00000 -0.00217 -0.00216 2.10237 A15 2.06281 -0.00049 0.00000 -0.00026 -0.00028 2.06252 A16 2.07668 0.00001 0.00000 -0.00162 -0.00164 2.07503 A17 2.07747 0.00034 0.00000 -0.00153 -0.00159 2.07588 A18 1.99114 -0.00026 0.00000 -0.00553 -0.00559 1.98555 D1 2.87673 -0.00003 0.00000 -0.00662 -0.00662 2.87010 D2 0.30779 -0.00011 0.00000 0.01062 0.01062 0.31841 D3 -0.61583 0.00077 0.00000 -0.01478 -0.01481 -0.63064 D4 3.09842 0.00069 0.00000 0.00245 0.00243 3.10085 D5 -0.30786 0.00010 0.00000 -0.01084 -0.01084 -0.31870 D6 -2.87776 0.00000 0.00000 0.00731 0.00732 -2.87044 D7 -3.09845 -0.00070 0.00000 -0.00269 -0.00267 -3.10112 D8 0.61484 -0.00080 0.00000 0.01545 0.01548 0.63032 D9 0.30782 -0.00011 0.00000 0.01059 0.01059 0.31841 D10 3.09844 0.00068 0.00000 0.00243 0.00241 3.10085 D11 2.87676 -0.00003 0.00000 -0.00664 -0.00665 2.87011 D12 -0.61580 0.00077 0.00000 -0.01480 -0.01483 -0.63063 D13 0.61486 -0.00080 0.00000 0.01543 0.01546 0.63032 D14 -3.09843 -0.00070 0.00000 -0.00272 -0.00270 -3.10113 D15 -2.87774 0.00000 0.00000 0.00730 0.00731 -2.87044 D16 -0.30785 0.00010 0.00000 -0.01085 -0.01085 -0.31870 Item Value Threshold Converged? Maximum Force 0.002389 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.073457 0.001800 NO RMS Displacement 0.024693 0.001200 NO Predicted change in Energy=-5.537973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006116 0.044065 -0.015856 2 1 0 0.006967 0.046703 1.060006 3 6 0 1.230108 0.096196 -0.673282 4 1 0 1.270081 -0.156714 -1.715165 5 1 0 2.123997 -0.158427 -0.130531 6 6 0 -1.162592 0.412791 -0.672215 7 1 0 -2.091562 0.399152 -0.128840 8 1 0 -1.267689 0.179355 -1.714095 9 1 0 2.420123 2.085137 -1.417471 10 6 0 1.491244 2.071553 -0.873920 11 6 0 0.322302 2.440109 -1.530294 12 1 0 1.596477 2.305264 0.167898 13 1 0 0.321501 2.437456 -2.606156 14 6 0 -0.901506 2.387766 -0.872873 15 1 0 -0.941405 2.640386 0.169068 16 1 0 -1.795474 2.642461 -1.415442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.390354 2.121983 0.000000 4 H 2.127339 3.055881 1.072884 0.000000 5 H 2.130627 2.437473 1.076312 1.800067 0.000000 6 C 1.390196 2.121905 2.413555 2.707393 3.379553 7 H 2.130518 2.437499 3.379599 3.758465 4.252274 8 H 2.127181 3.055811 2.707249 2.559925 3.758364 9 H 3.458023 4.014527 2.434305 2.537147 2.603360 10 C 2.655670 3.169095 2.002619 2.392024 2.434299 11 C 2.852108 3.540831 2.655657 2.770551 3.458010 12 H 2.770565 2.902325 2.392027 3.116696 2.537145 13 H 3.540825 4.388095 3.169080 2.902307 4.014513 14 C 2.655407 3.168899 3.136066 3.449583 4.023411 15 H 2.769996 2.901788 3.449338 4.032961 4.161707 16 H 3.457778 4.014299 4.023483 4.162071 4.985802 6 7 8 9 10 6 C 0.000000 7 H 1.076303 0.000000 8 H 1.072871 1.800031 0.000000 9 H 4.023430 4.985821 4.161724 0.000000 10 C 3.136084 4.023502 3.449350 1.076312 0.000000 11 C 2.655415 3.457790 2.769993 2.130631 1.390355 12 H 3.449595 4.162085 4.032968 1.800068 1.072884 13 H 3.168900 4.014305 2.901778 2.437481 2.121986 14 C 2.002238 2.434009 2.391406 3.379554 2.413555 15 H 2.391414 2.536679 3.115998 3.758361 2.707246 16 H 2.433999 2.602968 2.536660 4.252278 3.379600 11 12 13 14 15 11 C 0.000000 12 H 2.127338 0.000000 13 H 1.075865 3.055882 0.000000 14 C 1.390197 2.707385 2.121906 0.000000 15 H 2.127181 2.559914 3.055812 1.072871 0.000000 16 H 2.130519 3.758457 2.437501 1.076304 1.800031 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 -1.397842 0.000114 -0.282261 2 1 0 -1.774811 0.000194 -1.289922 3 6 0 -0.967445 1.206936 0.257574 4 1 0 -0.829617 1.280156 1.319047 5 1 0 -1.285466 2.126297 -0.202954 6 6 0 -0.967605 -1.206618 0.257495 7 1 0 -1.285877 -2.125977 -0.202842 8 1 0 -0.829507 -1.279770 1.318923 9 1 0 1.286056 2.125953 0.202951 10 6 0 0.967782 1.206679 -0.257574 11 6 0 1.397839 -0.000265 0.282266 12 1 0 0.829978 1.279929 -1.319048 13 1 0 1.774800 -0.000292 1.289930 14 6 0 0.967269 -1.206876 -0.257499 15 1 0 0.829162 -1.279985 -1.318928 16 1 0 1.285284 -2.126325 0.202838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800706 4.1006418 2.4973965 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 232.3808206365 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) = -231.619104844 A.U. after 11 cycles Convg = 0.9240D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289956 -0.003200657 0.000225731 2 1 -0.000016687 -0.000108904 -0.000064056 3 6 -0.000665619 -0.000188300 0.003660529 4 1 0.000030138 0.000398305 -0.001236787 5 1 -0.000294971 -0.000634524 -0.000024268 6 6 0.000479400 -0.000357047 0.003562112 7 1 0.000114176 -0.000684343 -0.000018500 8 1 0.000063338 0.000358621 -0.001241566 9 1 -0.000119648 0.000688959 0.000024108 10 6 -0.000600736 0.000354890 -0.003660335 11 6 0.000551962 0.003166497 -0.000224170 12 1 -0.000073032 -0.000392662 0.001236947 13 1 0.000012418 0.000109499 0.000063971 14 6 0.000551442 0.000221528 -0.003563915 15 1 -0.000030960 -0.000363380 0.001241622 16 1 0.000288735 0.000631518 0.000018578 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660529 RMS 0.001317576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001798385 RMS 0.000824251 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04101 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02011 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02565 0.02782 0.02850 0.03141 Eigenvalues --- 0.03956 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15293 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18968 0.32314 0.32428 Eigenvalues --- 0.32735 0.32918 0.33560 0.34657 0.35647 Eigenvalues --- 0.36473 0.36481 0.36709 0.43872 0.44644 Eigenvalues --- 0.45292 0.458721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11019 -0.10980 -0.15465 0.02895 R6 R7 R8 R9 R10 1 0.15480 -0.02821 0.00147 0.00654 -0.21920 R11 R12 R13 R14 R15 1 -0.37701 -0.15468 -0.10166 -0.10166 0.02891 R16 R17 R18 R19 R20 1 -0.21921 -0.00642 -0.00128 0.15479 0.37763 R21 R22 R23 R24 R25 1 0.10249 0.22091 0.22090 -0.02821 0.10250 R26 R27 R28 R29 R30 1 0.00654 0.11020 0.00147 0.00003 -0.10980 R31 R32 A1 A2 A3 1 -0.00128 -0.00642 -0.01010 0.00984 0.00044 A4 A5 A6 A7 A8 1 -0.05786 -0.05823 -0.02799 0.05828 0.05768 A9 A10 A11 A12 A13 1 0.02787 -0.05824 -0.02798 -0.05786 -0.01010 A14 A15 A16 A17 A18 1 0.00045 0.00984 0.05768 0.05828 0.02787 D1 D2 D3 D4 D5 1 -0.11411 0.15704 -0.11156 0.15958 0.15727 D6 D7 D8 D9 D10 1 -0.11342 0.15873 -0.11196 0.15704 0.15959 D11 D12 D13 D14 D15 1 -0.11409 -0.11155 -0.11198 0.15871 -0.11344 D16 1 0.15725 RFO step: Lambda0=1.439313654D-08 Lambda=-5.01048531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01489056 RMS(Int)= 0.00010033 Iteration 2 RMS(Cart)= 0.00008118 RMS(Int)= 0.00003823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00009 -0.00009 2.03301 R2 2.62739 -0.00138 0.00000 -0.00108 -0.00105 2.62634 R3 2.62709 -0.00125 0.00000 -0.00095 -0.00092 2.62617 R4 5.01849 0.00158 0.00000 0.03151 0.03147 5.04996 R5 5.23561 -0.00034 0.00000 -0.00430 -0.00430 5.23131 R6 5.01799 0.00160 0.00000 0.03160 0.03155 5.04955 R7 5.23453 -0.00033 0.00000 -0.00396 -0.00396 5.23057 R8 2.02746 0.00180 0.00000 0.00368 0.00369 2.03115 R9 2.03394 -0.00068 0.00000 -0.00104 -0.00103 2.03291 R10 4.60017 0.00097 0.00000 0.02481 0.02478 4.62495 R11 3.78440 0.00042 0.00000 0.00638 0.00656 3.79096 R12 5.01846 0.00159 0.00000 0.03153 0.03149 5.04995 R13 4.52028 -0.00105 0.00000 -0.03368 -0.03371 4.48656 R14 4.52027 -0.00105 0.00000 -0.03370 -0.03373 4.48654 R15 5.23558 -0.00034 0.00000 -0.00430 -0.00430 5.23128 R16 4.60016 0.00097 0.00000 0.02483 0.02480 4.62496 R17 2.03392 -0.00066 0.00000 -0.00101 -0.00099 2.03292 R18 2.02743 0.00178 0.00000 0.00368 0.00369 2.03113 R19 5.01801 0.00160 0.00000 0.03157 0.03153 5.04954 R20 3.78368 0.00041 0.00000 0.00692 0.00710 3.79078 R21 4.51912 -0.00101 0.00000 -0.03253 -0.03256 4.48656 R22 4.59959 0.00096 0.00000 0.02490 0.02488 4.62447 R23 4.59961 0.00096 0.00000 0.02488 0.02486 4.62447 R24 5.23453 -0.00033 0.00000 -0.00397 -0.00397 5.23056 R25 4.51910 -0.00101 0.00000 -0.03251 -0.03255 4.48656 R26 2.03393 -0.00068 0.00000 -0.00104 -0.00103 2.03291 R27 2.62739 -0.00138 0.00000 -0.00108 -0.00105 2.62634 R28 2.02746 0.00180 0.00000 0.00368 0.00370 2.03115 R29 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R30 2.62709 -0.00125 0.00000 -0.00095 -0.00092 2.62617 R31 2.02743 0.00178 0.00000 0.00368 0.00369 2.03113 R32 2.03392 -0.00066 0.00000 -0.00101 -0.00100 2.03292 A1 2.06242 0.00034 0.00000 0.00051 0.00052 2.06294 A2 2.06252 0.00033 0.00000 0.00052 0.00052 2.06305 A3 2.10238 -0.00084 0.00000 -0.00165 -0.00165 2.10072 A4 2.07504 -0.00020 0.00000 -0.00162 -0.00163 2.07341 A5 2.07581 0.00002 0.00000 0.00081 0.00079 2.07661 A6 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 A7 2.07588 0.00001 0.00000 0.00081 0.00080 2.07668 A8 2.07503 -0.00020 0.00000 -0.00155 -0.00157 2.07346 A9 1.98555 0.00000 0.00000 -0.00040 -0.00039 1.98515 A10 2.07582 0.00002 0.00000 0.00080 0.00079 2.07661 A11 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 A12 2.07504 -0.00020 0.00000 -0.00161 -0.00163 2.07341 A13 2.06242 0.00034 0.00000 0.00051 0.00051 2.06294 A14 2.10237 -0.00084 0.00000 -0.00164 -0.00165 2.10072 A15 2.06252 0.00033 0.00000 0.00052 0.00052 2.06304 A16 2.07503 -0.00020 0.00000 -0.00155 -0.00157 2.07346 A17 2.07588 0.00001 0.00000 0.00081 0.00080 2.07668 A18 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98515 D1 2.87010 -0.00020 0.00000 -0.00278 -0.00280 2.86730 D2 0.31841 0.00014 0.00000 -0.00045 -0.00043 0.31797 D3 -0.63064 -0.00066 0.00000 -0.00455 -0.00458 -0.63522 D4 3.10085 -0.00032 0.00000 -0.00222 -0.00221 3.09864 D5 -0.31870 -0.00015 0.00000 0.00073 0.00070 -0.31800 D6 -2.87044 0.00019 0.00000 0.00293 0.00295 -2.86749 D7 -3.10112 0.00031 0.00000 0.00250 0.00249 -3.09863 D8 0.63032 0.00065 0.00000 0.00470 0.00473 0.63506 D9 0.31841 0.00014 0.00000 -0.00046 -0.00044 0.31797 D10 3.10085 -0.00032 0.00000 -0.00223 -0.00222 3.09863 D11 2.87011 -0.00020 0.00000 -0.00279 -0.00281 2.86730 D12 -0.63063 -0.00066 0.00000 -0.00456 -0.00460 -0.63522 D13 0.63032 0.00065 0.00000 0.00469 0.00473 0.63505 D14 -3.10113 0.00031 0.00000 0.00250 0.00248 -3.09864 D15 -2.87044 0.00019 0.00000 0.00292 0.00294 -2.86750 D16 -0.31870 -0.00015 0.00000 0.00072 0.00070 -0.31800 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.051234 0.001800 NO RMS Displacement 0.014881 0.001200 NO Predicted change in Energy=-2.531626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004623 0.032789 -0.006066 2 1 0 0.003273 0.019623 1.069673 3 6 0 1.229067 0.095949 -0.660504 4 1 0 1.269729 -0.144873 -1.707228 5 1 0 2.122484 -0.164892 -0.121018 6 6 0 -1.161629 0.412107 -0.659726 7 1 0 -2.091853 0.392463 -0.119734 8 1 0 -1.264117 0.190382 -1.706427 9 1 0 2.420324 2.091763 -1.426986 10 6 0 1.490284 2.072058 -0.886694 11 6 0 0.323777 2.451388 -1.540081 12 1 0 1.593053 2.293926 0.159964 13 1 0 0.324962 2.464567 -2.615820 14 6 0 -0.900417 2.388183 -0.885366 15 1 0 -0.940840 2.628809 0.161398 16 1 0 -1.794028 2.649008 -1.424553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389800 2.121771 0.000000 4 H 2.127442 3.056493 1.074839 0.000000 5 H 2.130171 2.437796 1.075769 1.801015 0.000000 6 C 1.389711 2.121759 2.411511 2.705363 3.377652 7 H 2.130140 2.437879 3.377701 3.756209 4.251034 8 H 2.127385 3.056497 2.705336 2.555929 3.756170 9 H 3.477643 4.045888 2.447419 2.530800 2.624263 10 C 2.672324 3.201728 2.006092 2.374175 2.447425 11 C 2.881784 3.581483 2.672320 2.768273 3.477645 12 H 2.768288 2.920176 2.374186 3.088477 2.530817 13 H 3.581477 4.434422 3.201721 2.920154 4.045885 14 C 2.672105 3.201391 3.136814 3.435311 4.029932 15 H 2.767899 2.919617 3.435026 4.008952 4.155537 16 H 3.477334 4.045383 4.030011 4.155994 4.995629 6 7 8 9 10 6 C 0.000000 7 H 1.075776 0.000000 8 H 1.074825 1.800994 0.000000 9 H 4.029928 4.995625 4.155532 0.000000 10 C 3.136813 4.030009 3.435024 1.075769 0.000000 11 C 2.672100 3.477330 2.767892 2.130171 1.389800 12 H 3.435318 4.155999 4.008957 1.801016 1.074840 13 H 3.201383 4.045375 2.919604 2.437796 2.121771 14 C 2.005996 2.447163 2.374184 3.377653 2.411511 15 H 2.374186 2.530832 3.088561 3.756169 2.705334 16 H 2.447165 2.623594 2.530830 4.251034 3.377702 11 12 13 14 15 11 C 0.000000 12 H 2.127442 0.000000 13 H 1.075821 3.056493 0.000000 14 C 1.389711 2.705364 2.121759 0.000000 15 H 2.127385 2.555927 3.056497 1.074825 0.000000 16 H 2.130141 3.756208 2.437880 1.075776 1.800994 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 1.415138 -0.000096 0.271219 2 1 0 1.818443 -0.000180 1.268583 3 6 0 0.969602 1.205789 -0.256874 4 1 0 0.806630 1.278130 -1.316821 5 1 0 1.297624 2.125454 0.194676 6 6 0 0.969473 -1.205721 -0.257125 7 1 0 1.297335 -2.125580 0.194163 8 1 0 0.806330 -1.277800 -1.317049 9 1 0 -1.297595 2.125468 -0.194678 10 6 0 -0.969589 1.205800 0.256876 11 6 0 -1.415134 -0.000080 -0.271221 12 1 0 -0.806628 1.278138 1.316824 13 1 0 -1.818433 -0.000160 -1.268588 14 6 0 -0.969488 -1.205711 0.257126 15 1 0 -0.806348 -1.277789 1.317050 16 1 0 -1.297362 -2.125566 -0.194161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991645 4.0566598 2.4790794 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 232.0584345229 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) = -231.619248277 A.U. after 12 cycles Convg = 0.5125D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171450 0.000813511 0.000145697 2 1 0.000001480 0.000059535 0.000041378 3 6 -0.000066116 -0.001202298 -0.001720812 4 1 -0.000047540 -0.000634131 0.000536569 5 1 0.000175453 -0.000073649 0.000130382 6 6 -0.000316801 -0.001176161 -0.001710645 7 1 -0.000182508 -0.000036107 0.000131900 8 1 -0.000116429 -0.000623500 0.000526745 9 1 0.000188425 0.000025786 -0.000130509 10 6 0.000250228 0.001178156 0.001720461 11 6 -0.000046197 -0.000829367 -0.000145238 12 1 0.000118299 0.000623981 -0.000536593 13 1 -0.000014038 -0.000057873 -0.000041468 14 6 0.000002245 0.001217696 0.001710834 15 1 0.000049195 0.000632308 -0.000526817 16 1 -0.000167147 0.000082113 -0.000131885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720812 RMS 0.000677451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000932730 RMS 0.000379369 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04096 0.00797 0.01610 0.01725 0.01742 Eigenvalues --- 0.02019 0.02069 0.02111 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02852 0.03155 Eigenvalues --- 0.05366 0.09605 0.13049 0.13460 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15316 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32252 0.32484 Eigenvalues --- 0.32948 0.33177 0.33567 0.34656 0.35684 Eigenvalues --- 0.36481 0.36483 0.37596 0.43833 0.45289 Eigenvalues --- 0.45352 0.458491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11007 -0.10966 -0.15483 0.02885 R6 R7 R8 R9 R10 1 0.15501 -0.02812 0.00132 0.00643 -0.21876 R11 R12 R13 R14 R15 1 -0.37761 -0.15485 -0.10128 -0.10128 0.02881 R16 R17 R18 R19 R20 1 -0.21878 -0.00628 -0.00123 0.15500 0.37826 R21 R22 R23 R24 R25 1 0.10218 0.22061 0.22060 -0.02812 0.10219 R26 R27 R28 R29 R30 1 0.00643 0.11008 0.00131 0.00003 -0.10967 R31 R32 A1 A2 A3 1 -0.00123 -0.00628 -0.01008 0.00986 0.00042 A4 A5 A6 A7 A8 1 -0.05833 -0.05770 -0.02859 0.05772 0.05813 A9 A10 A11 A12 A13 1 0.02844 -0.05772 -0.02857 -0.05833 -0.01008 A14 A15 A16 A17 A18 1 0.00042 0.00985 0.05813 0.05772 0.02844 D1 D2 D3 D4 D5 1 -0.11375 0.15724 -0.11117 0.15983 0.15743 D6 D7 D8 D9 D10 1 -0.11304 0.15888 -0.11159 0.15724 0.15983 D11 D12 D13 D14 D15 1 -0.11374 -0.11115 -0.11161 0.15885 -0.11306 D16 1 0.15741 RFO step: Lambda0=2.860489623D-13 Lambda=-1.60150677D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754902 RMS(Int)= 0.00002470 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62634 0.00041 0.00000 -0.00080 -0.00080 2.62554 R3 2.62617 0.00045 0.00000 -0.00080 -0.00080 2.62538 R4 5.04996 -0.00047 0.00000 0.01038 0.01037 5.06033 R5 5.23131 0.00028 0.00000 0.01768 0.01769 5.24900 R6 5.04955 -0.00045 0.00000 0.01040 0.01039 5.05994 R7 5.23057 0.00030 0.00000 0.01755 0.01757 5.24814 R8 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R9 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R10 4.62495 -0.00008 0.00000 0.02325 0.02325 4.64820 R11 3.79096 0.00021 0.00000 0.03074 0.03075 3.82171 R12 5.04995 -0.00047 0.00000 0.01039 0.01038 5.06033 R13 4.48656 0.00087 0.00000 0.03644 0.03643 4.52299 R14 4.48654 0.00087 0.00000 0.03647 0.03646 4.52300 R15 5.23128 0.00028 0.00000 0.01772 0.01774 5.24902 R16 4.62496 -0.00008 0.00000 0.02323 0.02324 4.64820 R17 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 R18 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R19 5.04954 -0.00045 0.00000 0.01041 0.01040 5.05994 R20 3.79078 0.00021 0.00000 0.03052 0.03053 3.82131 R21 4.48656 0.00086 0.00000 0.03589 0.03588 4.52244 R22 4.62447 -0.00008 0.00000 0.02323 0.02323 4.64770 R23 4.62447 -0.00008 0.00000 0.02323 0.02323 4.64770 R24 5.23056 0.00030 0.00000 0.01757 0.01758 5.24814 R25 4.48656 0.00086 0.00000 0.03589 0.03588 4.52244 R26 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R27 2.62634 0.00041 0.00000 -0.00079 -0.00080 2.62555 R28 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R29 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R30 2.62617 0.00045 0.00000 -0.00080 -0.00080 2.62538 R31 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R32 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 A1 2.06294 -0.00003 0.00000 -0.00026 -0.00027 2.06267 A2 2.06305 -0.00005 0.00000 -0.00028 -0.00029 2.06276 A3 2.10072 0.00016 0.00000 0.00343 0.00340 2.10412 A4 2.07341 0.00007 0.00000 0.00144 0.00143 2.07484 A5 2.07661 -0.00006 0.00000 0.00029 0.00029 2.07690 A6 1.98518 0.00005 0.00000 0.00150 0.00150 1.98668 A7 2.07668 -0.00006 0.00000 0.00030 0.00030 2.07697 A8 2.07346 0.00006 0.00000 0.00141 0.00139 2.07486 A9 1.98515 0.00006 0.00000 0.00152 0.00152 1.98668 A10 2.07661 -0.00006 0.00000 0.00030 0.00029 2.07690 A11 1.98518 0.00005 0.00000 0.00151 0.00151 1.98669 A12 2.07341 0.00007 0.00000 0.00144 0.00142 2.07483 A13 2.06294 -0.00003 0.00000 -0.00026 -0.00027 2.06267 A14 2.10072 0.00016 0.00000 0.00342 0.00339 2.10412 A15 2.06304 -0.00005 0.00000 -0.00028 -0.00029 2.06276 A16 2.07346 0.00006 0.00000 0.00141 0.00139 2.07486 A17 2.07668 -0.00006 0.00000 0.00030 0.00030 2.07697 A18 1.98515 0.00006 0.00000 0.00152 0.00152 1.98668 D1 2.86730 0.00008 0.00000 0.00307 0.00307 2.87037 D2 0.31797 -0.00004 0.00000 -0.00329 -0.00329 0.31468 D3 -0.63522 0.00032 0.00000 0.01186 0.01186 -0.62336 D4 3.09864 0.00020 0.00000 0.00550 0.00550 3.10414 D5 -0.31800 0.00004 0.00000 0.00318 0.00318 -0.31481 D6 -2.86749 -0.00009 0.00000 -0.00317 -0.00317 -2.87066 D7 -3.09863 -0.00021 0.00000 -0.00562 -0.00562 -3.10425 D8 0.63506 -0.00033 0.00000 -0.01196 -0.01197 0.62309 D9 0.31797 -0.00004 0.00000 -0.00328 -0.00329 0.31469 D10 3.09863 0.00020 0.00000 0.00551 0.00551 3.10414 D11 2.86730 0.00008 0.00000 0.00308 0.00308 2.87038 D12 -0.63522 0.00032 0.00000 0.01187 0.01187 -0.62335 D13 0.63505 -0.00033 0.00000 -0.01195 -0.01196 0.62309 D14 -3.09864 -0.00021 0.00000 -0.00561 -0.00561 -3.10425 D15 -2.86750 -0.00009 0.00000 -0.00316 -0.00316 -2.87066 D16 -0.31800 0.00004 0.00000 0.00318 0.00319 -0.31481 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.019587 0.001800 NO RMS Displacement 0.007551 0.001200 NO Predicted change in Energy=-8.102854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004678 0.033069 -0.008332 2 1 0 0.004044 0.024905 1.067506 3 6 0 1.228737 0.087411 -0.663388 4 1 0 1.268791 -0.155238 -1.708904 5 1 0 2.121819 -0.172168 -0.122380 6 6 0 -1.163547 0.403854 -0.662467 7 1 0 -2.093064 0.385291 -0.120885 8 1 0 -1.265986 0.180301 -1.707980 9 1 0 2.421576 2.098968 -1.425622 10 6 0 1.492187 2.080387 -0.883814 11 6 0 0.323760 2.451109 -1.537816 12 1 0 1.594836 2.304160 0.161640 13 1 0 0.324336 2.459282 -2.613654 14 6 0 -0.900120 2.396649 -0.882624 15 1 0 -0.940022 2.639026 0.162952 16 1 0 -1.793333 2.656247 -1.423400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.389378 2.121267 0.000000 4 H 2.127295 3.056221 1.074051 0.000000 5 H 2.130120 2.437137 1.075949 1.801389 0.000000 6 C 1.389289 2.121244 2.413122 2.706267 3.378923 7 H 2.130083 2.437214 3.378965 3.757133 4.251588 8 H 2.127221 3.056215 2.706186 2.556889 3.757071 9 H 3.481098 4.044983 2.459721 2.547667 2.635594 10 C 2.677810 3.201129 2.022362 2.393470 2.459720 11 C 2.878898 3.574407 2.677812 2.777660 3.481100 12 H 2.777651 2.923391 2.393465 3.107068 2.547661 13 H 3.574408 4.424897 3.201133 2.923402 4.044987 14 C 2.677603 3.200889 3.148441 3.449498 4.038429 15 H 2.777194 2.922859 3.449216 4.023755 4.166424 16 H 3.480852 4.044643 4.038495 4.166841 5.002099 6 7 8 9 10 6 C 0.000000 7 H 1.075945 0.000000 8 H 1.074043 1.801375 0.000000 9 H 4.038431 5.002100 4.166428 0.000000 10 C 3.148441 4.038494 3.449217 1.075949 0.000000 11 C 2.677605 3.480853 2.777196 2.130122 1.389379 12 H 3.449491 4.166831 4.023749 1.801389 1.074051 13 H 3.200892 4.044645 2.922862 2.437142 2.121269 14 C 2.022151 2.459456 2.393172 3.378924 2.413121 15 H 2.393172 2.547428 3.106762 3.757069 2.706184 16 H 2.459456 2.635077 2.547429 4.251590 3.378965 11 12 13 14 15 11 C 0.000000 12 H 2.127293 0.000000 13 H 1.075869 3.056221 0.000000 14 C 1.389289 2.706261 2.121244 0.000000 15 H 2.127221 2.556881 3.056215 1.074043 0.000000 16 H 2.130083 3.757127 2.437215 1.075945 1.801374 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 -1.412365 -0.000073 -0.277913 2 1 0 -1.804839 -0.000104 -1.279641 3 6 0 -0.978078 1.206585 0.256635 4 1 0 -0.823832 1.278562 1.317112 5 1 0 -1.302727 2.125751 -0.198780 6 6 0 -0.977934 -1.206537 0.256727 7 1 0 -1.302496 -2.125837 -0.198472 8 1 0 -0.823433 -1.278327 1.317172 9 1 0 1.302710 2.125763 0.198776 10 6 0 0.978068 1.206593 -0.256634 11 6 0 1.412367 -0.000062 0.277914 12 1 0 0.823815 1.278562 -1.317111 13 1 0 1.804842 -0.000091 1.279641 14 6 0 0.977944 -1.206529 -0.256727 15 1 0 0.823443 -1.278318 -1.317172 16 1 0 1.302512 -2.125827 0.198470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886953 4.0302374 2.4697273 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 231.7030601976 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) = -231.619321031 A.U. after 12 cycles Convg = 0.4555D-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 0.000052479 -0.000148208 -0.000024520 2 1 0.000000739 0.000039655 -0.000011665 3 6 -0.000263490 0.000166130 0.000127336 4 1 0.000008003 -0.000005254 -0.000131601 5 1 0.000039033 0.000078825 0.000011115 6 6 0.000232545 0.000095601 0.000089652 7 1 -0.000017914 0.000081537 0.000015250 8 1 -0.000013453 -0.000021246 -0.000133248 9 1 0.000017268 -0.000086270 -0.000011231 10 6 -0.000298669 -0.000091930 -0.000127448 11 6 0.000089514 0.000128975 0.000025138 12 1 0.000009596 0.000003326 0.000131696 13 1 -0.000009423 -0.000038479 0.000011558 14 6 0.000199611 -0.000152477 -0.000090174 15 1 -0.000007382 0.000023944 0.000133358 16 1 -0.000038458 -0.000074129 -0.000015217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298669 RMS 0.000104624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202510 RMS 0.000073970 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04103 0.00902 0.01611 0.01725 0.01743 Eigenvalues --- 0.02041 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03170 Eigenvalues --- 0.05369 0.09750 0.13067 0.13499 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19018 0.32297 0.32501 Eigenvalues --- 0.32921 0.33140 0.33631 0.34672 0.35682 Eigenvalues --- 0.36481 0.36483 0.37597 0.43862 0.45351 Eigenvalues --- 0.45415 0.458961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.11007 0.10967 0.15514 -0.02879 R6 R7 R8 R9 R10 1 -0.15429 0.02865 -0.00134 -0.00652 0.21970 R11 R12 R13 R14 R15 1 0.37791 0.15516 0.10176 0.10177 -0.02876 R16 R17 R18 R19 R20 1 0.21972 0.00633 0.00123 -0.15428 -0.37704 R21 R22 R23 R24 R25 1 -0.10182 -0.21973 -0.21972 0.02865 -0.10183 R26 R27 R28 R29 R30 1 -0.00652 -0.11007 -0.00134 -0.00003 0.10968 R31 R32 A1 A2 A3 1 0.00123 0.00634 0.01018 -0.01000 -0.00026 A4 A5 A6 A7 A8 1 0.05775 0.05763 0.02788 -0.05760 -0.05752 A9 A10 A11 A12 A13 1 -0.02771 0.05764 0.02786 0.05775 0.01018 A14 A15 A16 A17 A18 1 -0.00027 -0.01000 -0.05752 -0.05760 -0.02771 D1 D2 D3 D4 D5 1 0.11413 -0.15757 0.11189 -0.15981 -0.15755 D6 D7 D8 D9 D10 1 0.11344 -0.15929 0.11170 -0.15757 -0.15981 D11 D12 D13 D14 D15 1 0.11412 0.11188 0.11172 -0.15927 0.11346 D16 1 -0.15753 RFO step: Lambda0=3.584403083D-09 Lambda=-3.18570446D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115016 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62554 -0.00020 0.00000 -0.00025 -0.00026 2.62529 R3 2.62538 -0.00014 0.00000 -0.00019 -0.00019 2.62519 R4 5.06033 0.00001 0.00000 -0.00142 -0.00142 5.05891 R5 5.24900 -0.00006 0.00000 -0.00089 -0.00089 5.24811 R6 5.05994 0.00002 0.00000 -0.00124 -0.00124 5.05869 R7 5.24814 -0.00005 0.00000 -0.00053 -0.00053 5.24760 R8 2.02966 0.00014 0.00000 0.00039 0.00039 2.03006 R9 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R10 4.64820 -0.00006 0.00000 -0.00484 -0.00484 4.64336 R11 3.82171 0.00000 0.00000 -0.00305 -0.00305 3.81866 R12 5.06033 0.00001 0.00000 -0.00142 -0.00142 5.05891 R13 4.52299 0.00001 0.00000 -0.00181 -0.00181 4.52118 R14 4.52300 0.00001 0.00000 -0.00182 -0.00182 4.52119 R15 5.24902 -0.00006 0.00000 -0.00090 -0.00090 5.24812 R16 4.64820 -0.00006 0.00000 -0.00483 -0.00483 4.64337 R17 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R18 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R19 5.05994 0.00002 0.00000 -0.00125 -0.00125 5.05869 R20 3.82131 0.00000 0.00000 -0.00279 -0.00279 3.81852 R21 4.52244 0.00002 0.00000 -0.00147 -0.00147 4.52097 R22 4.64770 -0.00006 0.00000 -0.00456 -0.00456 4.64314 R23 4.64770 -0.00006 0.00000 -0.00456 -0.00456 4.64313 R24 5.24814 -0.00005 0.00000 -0.00054 -0.00054 5.24760 R25 4.52244 0.00002 0.00000 -0.00146 -0.00146 4.52097 R26 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R27 2.62555 -0.00020 0.00000 -0.00026 -0.00026 2.62529 R28 2.02966 0.00014 0.00000 0.00040 0.00040 2.03006 R29 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R30 2.62538 -0.00014 0.00000 -0.00019 -0.00019 2.62519 R31 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R32 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 A1 2.06267 0.00007 0.00000 0.00018 0.00018 2.06285 A2 2.06276 0.00006 0.00000 0.00014 0.00014 2.06289 A3 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A4 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A5 2.07690 0.00001 0.00000 0.00012 0.00012 2.07702 A6 1.98668 -0.00002 0.00000 -0.00003 -0.00003 1.98665 A7 2.07697 0.00000 0.00000 0.00009 0.00009 2.07707 A8 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A9 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 2.07690 0.00001 0.00000 0.00012 0.00012 2.07702 A11 1.98669 -0.00002 0.00000 -0.00003 -0.00003 1.98665 A12 2.07483 0.00002 0.00000 0.00000 0.00000 2.07484 A13 2.06267 0.00007 0.00000 0.00018 0.00018 2.06285 A14 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A15 2.06276 0.00006 0.00000 0.00014 0.00014 2.06289 A16 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A17 2.07697 0.00000 0.00000 0.00009 0.00009 2.07707 A18 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 D1 2.87037 0.00003 0.00000 0.00084 0.00084 2.87121 D2 0.31468 0.00001 0.00000 0.00069 0.00069 0.31537 D3 -0.62336 -0.00007 0.00000 -0.00174 -0.00174 -0.62509 D4 3.10414 -0.00009 0.00000 -0.00189 -0.00189 3.10225 D5 -0.31481 -0.00002 0.00000 -0.00062 -0.00062 -0.31543 D6 -2.87066 -0.00003 0.00000 -0.00073 -0.00073 -2.87139 D7 -3.10425 0.00008 0.00000 0.00195 0.00195 -3.10231 D8 0.62309 0.00006 0.00000 0.00184 0.00184 0.62492 D9 0.31469 0.00001 0.00000 0.00069 0.00069 0.31537 D10 3.10414 -0.00009 0.00000 -0.00189 -0.00189 3.10225 D11 2.87038 0.00003 0.00000 0.00084 0.00084 2.87121 D12 -0.62335 -0.00007 0.00000 -0.00174 -0.00174 -0.62509 D13 0.62309 0.00006 0.00000 0.00183 0.00183 0.62492 D14 -3.10425 0.00008 0.00000 0.00195 0.00195 -3.10231 D15 -2.87066 -0.00003 0.00000 -0.00073 -0.00073 -2.87139 D16 -0.31481 -0.00002 0.00000 -0.00062 -0.00062 -0.31543 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003780 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-1.590685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004668 0.032787 -0.008318 2 1 0 0.004163 0.025629 1.067514 3 6 0 1.228341 0.088245 -0.663713 4 1 0 1.268318 -0.154622 -1.709396 5 1 0 2.122006 -0.170167 -0.122969 6 6 0 -1.162971 0.404495 -0.662766 7 1 0 -2.092710 0.387198 -0.121374 8 1 0 -1.265449 0.180622 -1.708425 9 1 0 2.421235 2.096986 -1.425035 10 6 0 1.491588 2.079684 -0.883488 11 6 0 0.323823 2.451383 -1.537829 12 1 0 1.594222 2.303691 0.162132 13 1 0 0.324263 2.458549 -2.613660 14 6 0 -0.899732 2.395881 -0.882325 15 1 0 -0.939588 2.638576 0.163396 16 1 0 -1.793486 2.654314 -1.422912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389243 2.121245 0.000000 4 H 2.127346 3.056436 1.074260 0.000000 5 H 2.130131 2.437385 1.076019 1.801604 0.000000 6 C 1.389191 2.121228 2.412134 2.705404 3.378268 7 H 2.130113 2.437429 3.378296 3.756579 4.251410 8 H 2.127302 3.056431 2.705355 2.555848 3.756537 9 H 3.479627 4.042964 2.457162 2.545548 2.631520 10 C 2.677058 3.199685 2.020750 2.392508 2.457163 11 C 2.879387 3.574111 2.677060 2.777186 3.479629 12 H 2.777183 2.921912 2.392507 3.106788 2.545548 13 H 3.574112 4.424094 3.199687 2.921916 4.042966 14 C 2.676946 3.199530 3.146692 3.448122 4.036350 15 H 2.776912 2.921572 3.447929 4.022953 4.164661 16 H 3.479488 4.042740 4.036401 4.164953 4.999862 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074254 1.801600 0.000000 9 H 4.036349 4.999861 4.164661 0.000000 10 C 3.146690 4.036399 3.447928 1.076019 0.000000 11 C 2.676946 3.479487 2.776912 2.130131 1.389243 12 H 3.448118 4.164948 4.022950 1.801604 1.074260 13 H 3.199530 4.042739 2.921573 2.437386 2.121245 14 C 2.020673 2.457041 2.392397 3.378268 2.412134 15 H 2.392396 2.545483 3.106676 3.756537 2.705354 16 H 2.457041 2.631225 2.545484 4.251411 3.378296 11 12 13 14 15 11 C 0.000000 12 H 2.127345 0.000000 13 H 1.075855 3.056436 0.000000 14 C 1.389191 2.705401 2.121229 0.000000 15 H 2.127303 2.555845 3.056431 1.074254 0.000000 16 H 2.130113 3.756577 2.437430 1.076020 1.801600 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 -1.412658 -0.000057 -0.277692 2 1 0 -1.804277 -0.000094 -1.279740 3 6 0 -0.977220 1.206076 0.256753 4 1 0 -0.823026 1.278005 1.317453 5 1 0 -1.300672 2.125665 -0.198826 6 6 0 -0.977132 -1.206058 0.256845 7 1 0 -1.300518 -2.125745 -0.198585 8 1 0 -0.822779 -1.277843 1.317526 9 1 0 1.300630 2.125690 0.198824 10 6 0 0.977196 1.206094 -0.256754 11 6 0 1.412659 -0.000030 0.277693 12 1 0 0.822999 1.278018 -1.317453 13 1 0 1.804278 -0.000059 1.279740 14 6 0 0.977156 -1.206040 -0.256844 15 1 0 0.822803 -1.277827 -1.317525 16 1 0 1.300560 -2.125720 0.198585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911885 4.0329335 2.4715654 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 231.7570860674 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) = -231.619322389 A.U. after 8 cycles Convg = 0.4194D-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 0.000041693 0.000046682 -0.000016238 2 1 -0.000003229 -0.000006100 -0.000005746 3 6 0.000064275 0.000019889 0.000022290 4 1 0.000000041 0.000004100 0.000019123 5 1 -0.000012863 -0.000014722 -0.000027040 6 6 -0.000090983 0.000031845 0.000010076 7 1 0.000009979 -0.000020162 -0.000025609 8 1 -0.000001368 -0.000003201 0.000017167 9 1 -0.000008542 0.000017586 0.000027046 10 6 0.000056928 -0.000035796 -0.000022440 11 6 0.000028075 -0.000056119 0.000016364 12 1 -0.000000889 -0.000003919 -0.000019037 13 1 -0.000001522 0.000006755 0.000005708 14 6 -0.000096008 -0.000007178 -0.000010048 15 1 -0.000000496 0.000003488 -0.000017207 16 1 0.000014909 0.000016852 0.000025590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096008 RMS 0.000030030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066890 RMS 0.000022979 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04101 0.00524 0.01611 0.01723 0.01742 Eigenvalues --- 0.02068 0.02098 0.02111 0.02206 0.02463 Eigenvalues --- 0.02557 0.02583 0.02773 0.02838 0.03431 Eigenvalues --- 0.05366 0.09743 0.13089 0.13496 0.14136 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19257 0.32305 0.32503 Eigenvalues --- 0.32925 0.33136 0.33777 0.34673 0.35682 Eigenvalues --- 0.36481 0.36484 0.37595 0.43874 0.45347 Eigenvalues --- 0.45665 0.458851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00001 -0.11012 0.10945 0.15537 -0.02882 R6 R7 R8 R9 R10 1 -0.15433 0.02865 -0.00122 -0.00641 0.21871 R11 R12 R13 R14 R15 1 0.37768 0.15541 0.10150 0.10150 -0.02879 R16 R17 R18 R19 R20 1 0.21873 0.00646 0.00133 -0.15433 -0.37735 R21 R22 R23 R24 R25 1 -0.10207 -0.22072 -0.22071 0.02865 -0.10208 R26 R27 R28 R29 R30 1 -0.00641 -0.11013 -0.00122 0.00001 0.10945 R31 R32 A1 A2 A3 1 0.00133 0.00646 0.01021 -0.00982 -0.00071 A4 A5 A6 A7 A8 1 0.05789 0.05745 0.02801 -0.05766 -0.05737 A9 A10 A11 A12 A13 1 -0.02755 0.05747 0.02799 0.05788 0.01022 A14 A15 A16 A17 A18 1 -0.00072 -0.00982 -0.05737 -0.05766 -0.02755 D1 D2 D3 D4 D5 1 0.11448 -0.15755 0.11152 -0.16051 -0.15751 D6 D7 D8 D9 D10 1 0.11304 -0.15853 0.11202 -0.15755 -0.16051 D11 D12 D13 D14 D15 1 0.11447 0.11151 0.11204 -0.15851 0.11306 D16 1 -0.15750 RFO step: Lambda0=1.263476164D-10 Lambda=-2.73324011D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027619 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62529 0.00004 0.00000 0.00013 0.00013 2.62542 R3 2.62519 0.00007 0.00000 0.00020 0.00020 2.62539 R4 5.05891 -0.00002 0.00000 -0.00115 -0.00115 5.05776 R5 5.24811 0.00001 0.00000 -0.00089 -0.00089 5.24722 R6 5.05869 -0.00001 0.00000 -0.00100 -0.00100 5.05769 R7 5.24760 0.00002 0.00000 -0.00054 -0.00054 5.24706 R8 2.03006 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R9 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R10 4.64336 0.00000 0.00000 -0.00065 -0.00065 4.64272 R11 3.81866 -0.00002 0.00000 -0.00150 -0.00150 3.81717 R12 5.05891 -0.00002 0.00000 -0.00116 -0.00116 5.05776 R13 4.52118 -0.00001 0.00000 -0.00107 -0.00107 4.52012 R14 4.52119 -0.00001 0.00000 -0.00107 -0.00107 4.52012 R15 5.24812 0.00001 0.00000 -0.00090 -0.00090 5.24722 R16 4.64337 0.00000 0.00000 -0.00065 -0.00065 4.64271 R17 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R18 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R19 5.05869 -0.00001 0.00000 -0.00100 -0.00100 5.05769 R20 3.81852 -0.00002 0.00000 -0.00145 -0.00145 3.81707 R21 4.52097 -0.00001 0.00000 -0.00102 -0.00102 4.51995 R22 4.64314 0.00001 0.00000 -0.00049 -0.00049 4.64264 R23 4.64313 0.00001 0.00000 -0.00049 -0.00049 4.64264 R24 5.24760 0.00002 0.00000 -0.00054 -0.00054 5.24706 R25 4.52097 -0.00001 0.00000 -0.00102 -0.00102 4.51995 R26 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R27 2.62529 0.00004 0.00000 0.00013 0.00013 2.62542 R28 2.03006 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R29 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R30 2.62519 0.00007 0.00000 0.00020 0.00020 2.62539 R31 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R32 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 A1 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A2 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A5 2.07702 0.00002 0.00000 0.00002 0.00002 2.07704 A6 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07707 0.00002 0.00000 -0.00001 -0.00001 2.07706 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A10 2.07702 0.00002 0.00000 0.00002 0.00002 2.07704 A11 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A12 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A13 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A14 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A15 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A16 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A17 2.07707 0.00002 0.00000 -0.00001 -0.00001 2.07706 A18 1.98665 -0.00001 0.00000 -0.00022 -0.00022 1.98644 D1 2.87121 -0.00001 0.00000 -0.00043 -0.00043 2.87079 D2 0.31537 0.00000 0.00000 0.00032 0.00032 0.31570 D3 -0.62509 0.00001 0.00000 -0.00029 -0.00029 -0.62538 D4 3.10225 0.00003 0.00000 0.00047 0.00047 3.10272 D5 -0.31543 0.00000 0.00000 -0.00031 -0.00031 -0.31574 D6 -2.87139 0.00001 0.00000 0.00055 0.00055 -2.87084 D7 -3.10231 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D8 0.62492 -0.00002 0.00000 0.00040 0.00040 0.62533 D9 0.31537 0.00000 0.00000 0.00032 0.00032 0.31570 D10 3.10225 0.00003 0.00000 0.00046 0.00046 3.10272 D11 2.87121 -0.00001 0.00000 -0.00043 -0.00043 2.87079 D12 -0.62509 0.00001 0.00000 -0.00029 -0.00029 -0.62537 D13 0.62492 -0.00002 0.00000 0.00040 0.00040 0.62533 D14 -3.10231 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D15 -2.87139 0.00001 0.00000 0.00055 0.00055 -2.87084 D16 -0.31543 0.00000 0.00000 -0.00031 -0.00031 -0.31574 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.365838D-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) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,10) 2.6771 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7772 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6769 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,5) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(3,10) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,11) 2.6771 -DE/DX = 0.0 ! ! R13 R(3,12) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,10) 2.3925 -DE/DX = 0.0 ! ! R15 R(4,11) 2.7772 -DE/DX = 0.0 ! ! R16 R(5,10) 2.4572 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,11) 2.6769 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.457 -DE/DX = 0.0 ! ! R23 R(7,14) 2.457 -DE/DX = 0.0 ! ! R24 R(8,11) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(11,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1923 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1951 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4918 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 118.8794 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0045 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8268 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0072 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8802 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0045 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8268 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8793 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1924 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.4917 -DE/DX = 0.0001 ! ! A15 A(13,11,14) 118.1952 -DE/DX = 0.0 ! ! A16 A(11,14,15) 118.8802 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.0072 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8269 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5084 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0695 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -35.815 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 177.746 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0731 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5186 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7491 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8054 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.0696 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7461 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.5085 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.815 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) 35.8054 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) -177.749 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -164.5186 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -18.0731 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004668 0.032787 -0.008318 2 1 0 0.004163 0.025629 1.067514 3 6 0 1.228341 0.088245 -0.663713 4 1 0 1.268318 -0.154622 -1.709396 5 1 0 2.122006 -0.170167 -0.122969 6 6 0 -1.162971 0.404495 -0.662766 7 1 0 -2.092710 0.387198 -0.121374 8 1 0 -1.265449 0.180622 -1.708425 9 1 0 2.421235 2.096986 -1.425035 10 6 0 1.491588 2.079684 -0.883488 11 6 0 0.323823 2.451383 -1.537829 12 1 0 1.594222 2.303691 0.162132 13 1 0 0.324263 2.458549 -2.613660 14 6 0 -0.899732 2.395881 -0.882325 15 1 0 -0.939588 2.638576 0.163396 16 1 0 -1.793486 2.654314 -1.422912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389243 2.121245 0.000000 4 H 2.127346 3.056436 1.074260 0.000000 5 H 2.130131 2.437385 1.076019 1.801604 0.000000 6 C 1.389191 2.121228 2.412134 2.705404 3.378268 7 H 2.130113 2.437429 3.378296 3.756579 4.251410 8 H 2.127302 3.056431 2.705355 2.555848 3.756537 9 H 3.479627 4.042964 2.457162 2.545548 2.631520 10 C 2.677058 3.199685 2.020750 2.392508 2.457163 11 C 2.879387 3.574111 2.677060 2.777186 3.479629 12 H 2.777183 2.921912 2.392507 3.106788 2.545548 13 H 3.574112 4.424094 3.199687 2.921916 4.042966 14 C 2.676946 3.199530 3.146692 3.448122 4.036350 15 H 2.776912 2.921572 3.447929 4.022953 4.164661 16 H 3.479488 4.042740 4.036401 4.164953 4.999862 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074254 1.801600 0.000000 9 H 4.036349 4.999861 4.164661 0.000000 10 C 3.146690 4.036399 3.447928 1.076019 0.000000 11 C 2.676946 3.479487 2.776912 2.130131 1.389243 12 H 3.448118 4.164948 4.022950 1.801604 1.074260 13 H 3.199530 4.042739 2.921573 2.437386 2.121245 14 C 2.020673 2.457041 2.392397 3.378268 2.412134 15 H 2.392396 2.545483 3.106676 3.756537 2.705354 16 H 2.457041 2.631225 2.545484 4.251411 3.378296 11 12 13 14 15 11 C 0.000000 12 H 2.127345 0.000000 13 H 1.075855 3.056436 0.000000 14 C 1.389191 2.705401 2.121229 0.000000 15 H 2.127303 2.555845 3.056431 1.074254 0.000000 16 H 2.130113 3.756577 2.437430 1.076020 1.801600 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 -1.412658 -0.000057 -0.277692 2 1 0 -1.804277 -0.000094 -1.279740 3 6 0 -0.977220 1.206076 0.256753 4 1 0 -0.823026 1.278005 1.317453 5 1 0 -1.300672 2.125665 -0.198826 6 6 0 -0.977132 -1.206058 0.256845 7 1 0 -1.300518 -2.125745 -0.198585 8 1 0 -0.822779 -1.277843 1.317526 9 1 0 1.300630 2.125690 0.198824 10 6 0 0.977196 1.206094 -0.256754 11 6 0 1.412659 -0.000030 0.277693 12 1 0 0.822999 1.278018 -1.317453 13 1 0 1.804278 -0.000059 1.279740 14 6 0 0.977156 -1.206040 -0.256844 15 1 0 0.822803 -1.277827 -1.317525 16 1 0 1.300560 -2.125720 0.198585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911885 4.0329335 2.4715654 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303675 0.407697 0.438440 -0.049728 -0.044495 0.438441 2 H 0.407697 0.468710 -0.042370 0.002273 -0.002378 -0.042373 3 C 0.438440 -0.042370 5.373051 0.397083 0.387642 -0.112912 4 H -0.049728 0.002273 0.397083 0.474369 -0.024066 0.000555 5 H -0.044495 -0.002378 0.387642 -0.024066 0.471788 0.003388 6 C 0.438441 -0.042373 -0.112912 0.000555 0.003388 5.373140 7 H -0.044493 -0.002378 0.003388 -0.000042 -0.000062 0.387645 8 H -0.049729 0.002274 0.000555 0.001855 -0.000042 0.397089 9 H 0.001082 -0.000016 -0.010558 -0.000563 -0.000292 0.000187 10 C -0.055754 0.000217 0.093361 -0.020982 -0.010558 -0.018473 11 C -0.052595 0.000010 -0.055753 -0.006378 0.001082 -0.055774 12 H -0.006378 0.000397 -0.020982 0.000958 -0.000563 0.000460 13 H 0.000010 0.000004 0.000217 0.000397 -0.000016 0.000216 14 C -0.055774 0.000216 -0.018473 0.000460 0.000187 0.093317 15 H -0.006382 0.000398 0.000461 -0.000005 -0.000011 -0.020989 16 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010562 7 8 9 10 11 12 1 C -0.044493 -0.049729 0.001082 -0.055754 -0.052595 -0.006378 2 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000397 3 C 0.003388 0.000555 -0.010558 0.093361 -0.055753 -0.020982 4 H -0.000042 0.001855 -0.000563 -0.020982 -0.006378 0.000958 5 H -0.000062 -0.000042 -0.000292 -0.010558 0.001082 -0.000563 6 C 0.387645 0.397089 0.000187 -0.018473 -0.055774 0.000460 7 H 0.471775 -0.024064 0.000000 0.000187 0.001083 -0.000011 8 H -0.024064 0.474362 -0.000011 0.000461 -0.006382 -0.000005 9 H 0.000000 -0.000011 0.471788 0.387643 -0.044495 -0.024066 10 C 0.000187 0.000461 0.387643 5.373051 0.438440 0.397083 11 C 0.001083 -0.006382 -0.044495 0.438440 5.303675 -0.049728 12 H -0.000011 -0.000005 -0.024066 0.397083 -0.049728 0.474369 13 H -0.000016 0.000398 -0.002378 -0.042370 0.407697 0.002273 14 C -0.010562 -0.020989 0.003388 -0.112912 0.438441 0.000555 15 H -0.000563 0.000958 -0.000042 0.000555 -0.049729 0.001855 16 H -0.000292 -0.000563 -0.000062 0.003388 -0.044493 -0.000042 13 14 15 16 1 C 0.000010 -0.055774 -0.006382 0.001083 2 H 0.000004 0.000216 0.000398 -0.000016 3 C 0.000217 -0.018473 0.000461 0.000187 4 H 0.000397 0.000460 -0.000005 -0.000011 5 H -0.000016 0.000187 -0.000011 0.000000 6 C 0.000216 0.093317 -0.020989 -0.010562 7 H -0.000016 -0.010562 -0.000563 -0.000292 8 H 0.000398 -0.020989 0.000958 -0.000563 9 H -0.002378 0.003388 -0.000042 -0.000062 10 C -0.042370 -0.112912 0.000555 0.003388 11 C 0.407697 0.438441 -0.049729 -0.044493 12 H 0.002273 0.000555 0.001855 -0.000042 13 H 0.468710 -0.042373 0.002274 -0.002378 14 C -0.042373 5.373140 0.397089 0.387645 15 H 0.002274 0.397089 0.474362 -0.024064 16 H -0.002378 0.387645 -0.024064 0.471775 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433336 4 H 0.223823 5 H 0.218394 6 C -0.433356 7 H 0.218405 8 H 0.223834 9 H 0.218394 10 C -0.433335 11 C -0.225100 12 H 0.223823 13 H 0.207336 14 C -0.433356 15 H 0.223834 16 H 0.218405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 2 H 0.000000 3 C 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008881 11 C -0.017764 12 H 0.000000 13 H 0.000000 14 C 0.008883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7213 YYYY= -308.1912 ZZZZ= -86.4995 XXXY= -0.0006 XXXZ= 13.2387 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6559 ZZZY= 0.0000 XXYY= -111.4996 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= 0.0001 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317570860674D+02 E-N=-1.001854960376D+03 KE= 2.312267128309D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,11,B12,10,A11,3,D10,0 C,11,B13,10,A12,3,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.07585507 B2=1.38924312 B3=1.07425983 B4=1.07601941 B5=1.38919065 B6=1.07601988 B7=1.07425429 B8=2.45716249 B9=2.02074997 B10=1.38924318 B11=1.07425969 B12=1.075855 B13=1.38919083 B14=1.07425432 B15=1.07601989 A1=118.19234316 A2=118.87939466 A3=119.00449251 A4=120.49179158 A5=119.00720413 A6=118.88016359 A7=127.33124587 A8=101.8526103 A9=101.85271842 A10=96.43548344 A11=118.19237434 A12=120.4917322 A13=118.88016122 A14=119.00722307 D1=164.50839342 D2=18.0694668 D3=-35.8150369 D4=-177.74907507 D5=35.80543466 D6=67.30463202 D7=68.45831795 D8=-54.97655474 D9=66.37514199 D10=-91.21820287 D11=68.4583327 D12=35.80543106 D13=-177.7490477 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|10-Dec-2010|0||# opt=(ts,modre dundant,noeigen) freq hf/3-21g geom=connectivity||Chair TS optimisatio n - Frozen Co-ordinate method Bond/Derivative||0,1|C,0.0046675915,0.03 27872165,-0.00831754|H,0.0041626499,0.0256293593,1.0675136036|C,1.2283 413818,0.0882449123,-0.6637131043|H,1.2683175178,-0.154621661,-1.70939 56204|H,2.1220059091,-0.1701674513,-0.1229686865|C,-1.1629711894,0.404 4954709,-0.6627664102|H,-2.092709997,0.3871984564,-0.1213743615|H,-1.2 654488135,0.1806221629,-1.7084247452|H,2.4212352385,2.0969859508,-1.42 50351122|C,1.4915875316,2.079684334,-0.8834878451|C,0.3238228357,2.451 382563,-1.5378292393|H,1.5942224652,2.3036913667,0.1621319693|H,0.3242 630904,2.4585492174,-2.6136602762|C,-0.8997315431,2.3958811137,-0.8823 252873|H,-0.9395881281,2.6385757342,0.1633960519|H,-1.7934859797,2.654 3135602,-1.422912449||Version=IA32W-G03RevE.01|State=1-A|HF=-231.61932 24|RMSD=4.194e-009|RMSF=3.003e-005|Thermal=0.|Dipole=-0.0000662,0.0000 082,0.0000004|PG=C01 [X(C6H10)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 14:02:20 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ----------------------------------------------------------------- Chair TS optimisation - Frozen Co-ordinate method Bond/Derivative ----------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_frozen_coord_bondderiv_partg.chk Charge = 0 Multiplicity = 1 C,0,0.0046675915,0.0327872165,-0.00831754 H,0,0.0041626499,0.0256293593,1.0675136036 C,0,1.2283413818,0.0882449123,-0.6637131043 H,0,1.2683175178,-0.154621661,-1.7093956204 H,0,2.1220059091,-0.1701674513,-0.1229686865 C,0,-1.1629711894,0.4044954709,-0.6627664102 H,0,-2.092709997,0.3871984564,-0.1213743615 H,0,-1.2654488135,0.1806221629,-1.7084247452 H,0,2.4212352385,2.0969859508,-1.4250351122 C,0,1.4915875316,2.079684334,-0.8834878451 C,0,0.3238228357,2.451382563,-1.5378292393 H,0,1.5942224652,2.3036913667,0.1621319693 H,0,0.3242630904,2.4585492174,-2.6136602762 C,0,-0.8997315431,2.3958811137,-0.8823252873 H,0,-0.9395881281,2.6385757342,0.1633960519 H,0,-1.7934859797,2.6543135602,-1.422912449 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) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6771 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7772 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6769 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7769 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.6771 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.3925 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.7772 calculate D2E/DX2 analytically ! ! R16 R(5,10) 2.4572 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.6769 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.457 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.457 calculate D2E/DX2 analytically ! ! R24 R(8,11) 2.7769 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.3924 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1923 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1951 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4918 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8794 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0045 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8268 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0072 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8802 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8269 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0045 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8268 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8793 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 118.1924 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 120.4917 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1952 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 118.8802 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.0072 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8269 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5084 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.0695 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -35.815 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 177.746 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.0731 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.5186 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7491 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.8054 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 18.0696 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 177.7461 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 164.5085 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -35.815 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) 35.8054 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) -177.749 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -164.5186 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -18.0731 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 0.004668 0.032787 -0.008318 2 1 0 0.004163 0.025629 1.067514 3 6 0 1.228341 0.088245 -0.663713 4 1 0 1.268318 -0.154622 -1.709396 5 1 0 2.122006 -0.170167 -0.122969 6 6 0 -1.162971 0.404495 -0.662766 7 1 0 -2.092710 0.387198 -0.121374 8 1 0 -1.265449 0.180622 -1.708425 9 1 0 2.421235 2.096986 -1.425035 10 6 0 1.491588 2.079684 -0.883488 11 6 0 0.323823 2.451383 -1.537829 12 1 0 1.594222 2.303691 0.162132 13 1 0 0.324263 2.458549 -2.613660 14 6 0 -0.899732 2.395881 -0.882325 15 1 0 -0.939588 2.638576 0.163396 16 1 0 -1.793486 2.654314 -1.422912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389243 2.121245 0.000000 4 H 2.127346 3.056436 1.074260 0.000000 5 H 2.130131 2.437385 1.076019 1.801604 0.000000 6 C 1.389191 2.121228 2.412134 2.705404 3.378268 7 H 2.130113 2.437429 3.378296 3.756579 4.251410 8 H 2.127302 3.056431 2.705355 2.555848 3.756537 9 H 3.479627 4.042964 2.457162 2.545548 2.631520 10 C 2.677058 3.199685 2.020750 2.392508 2.457163 11 C 2.879387 3.574111 2.677060 2.777186 3.479629 12 H 2.777183 2.921912 2.392507 3.106788 2.545548 13 H 3.574112 4.424094 3.199687 2.921916 4.042966 14 C 2.676946 3.199530 3.146692 3.448122 4.036350 15 H 2.776912 2.921572 3.447929 4.022953 4.164661 16 H 3.479488 4.042740 4.036401 4.164953 4.999862 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074254 1.801600 0.000000 9 H 4.036349 4.999861 4.164661 0.000000 10 C 3.146690 4.036399 3.447928 1.076019 0.000000 11 C 2.676946 3.479487 2.776912 2.130131 1.389243 12 H 3.448118 4.164948 4.022950 1.801604 1.074260 13 H 3.199530 4.042739 2.921573 2.437386 2.121245 14 C 2.020673 2.457041 2.392397 3.378268 2.412134 15 H 2.392396 2.545483 3.106676 3.756537 2.705354 16 H 2.457041 2.631225 2.545484 4.251411 3.378296 11 12 13 14 15 11 C 0.000000 12 H 2.127345 0.000000 13 H 1.075855 3.056436 0.000000 14 C 1.389191 2.705401 2.121229 0.000000 15 H 2.127303 2.555845 3.056431 1.074254 0.000000 16 H 2.130113 3.756577 2.437430 1.076020 1.801600 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 -1.412658 -0.000057 -0.277692 2 1 0 -1.804277 -0.000094 -1.279740 3 6 0 -0.977220 1.206076 0.256753 4 1 0 -0.823026 1.278005 1.317453 5 1 0 -1.300672 2.125665 -0.198826 6 6 0 -0.977132 -1.206058 0.256845 7 1 0 -1.300518 -2.125745 -0.198585 8 1 0 -0.822779 -1.277843 1.317526 9 1 0 1.300630 2.125690 0.198824 10 6 0 0.977196 1.206094 -0.256754 11 6 0 1.412659 -0.000030 0.277693 12 1 0 0.822999 1.278018 -1.317453 13 1 0 1.804278 -0.000059 1.279740 14 6 0 0.977156 -1.206040 -0.256844 15 1 0 0.822803 -1.277827 -1.317525 16 1 0 1.300560 -2.125720 0.198585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911885 4.0329335 2.4715654 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 231.7570860674 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_frozen_coord_bondderiv_partg.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) = -231.619322389 A.U. after 1 cycles Convg = 0.1248D-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= 1.26D-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= 3.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303675 0.407697 0.438440 -0.049728 -0.044495 0.438441 2 H 0.407697 0.468710 -0.042370 0.002273 -0.002378 -0.042373 3 C 0.438440 -0.042370 5.373051 0.397083 0.387642 -0.112912 4 H -0.049728 0.002273 0.397083 0.474369 -0.024066 0.000555 5 H -0.044495 -0.002378 0.387642 -0.024066 0.471788 0.003388 6 C 0.438441 -0.042373 -0.112912 0.000555 0.003388 5.373140 7 H -0.044493 -0.002378 0.003388 -0.000042 -0.000062 0.387645 8 H -0.049729 0.002274 0.000555 0.001855 -0.000042 0.397089 9 H 0.001082 -0.000016 -0.010558 -0.000563 -0.000292 0.000187 10 C -0.055754 0.000217 0.093361 -0.020982 -0.010558 -0.018473 11 C -0.052595 0.000010 -0.055753 -0.006378 0.001082 -0.055774 12 H -0.006378 0.000397 -0.020982 0.000958 -0.000563 0.000460 13 H 0.000010 0.000004 0.000217 0.000397 -0.000016 0.000216 14 C -0.055774 0.000216 -0.018473 0.000460 0.000187 0.093317 15 H -0.006382 0.000398 0.000461 -0.000005 -0.000011 -0.020989 16 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010562 7 8 9 10 11 12 1 C -0.044493 -0.049729 0.001082 -0.055754 -0.052595 -0.006378 2 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000397 3 C 0.003388 0.000555 -0.010558 0.093361 -0.055753 -0.020982 4 H -0.000042 0.001855 -0.000563 -0.020982 -0.006378 0.000958 5 H -0.000062 -0.000042 -0.000292 -0.010558 0.001082 -0.000563 6 C 0.387645 0.397089 0.000187 -0.018473 -0.055774 0.000460 7 H 0.471775 -0.024064 0.000000 0.000187 0.001083 -0.000011 8 H -0.024064 0.474362 -0.000011 0.000461 -0.006382 -0.000005 9 H 0.000000 -0.000011 0.471788 0.387643 -0.044495 -0.024066 10 C 0.000187 0.000461 0.387643 5.373051 0.438440 0.397083 11 C 0.001083 -0.006382 -0.044495 0.438440 5.303675 -0.049728 12 H -0.000011 -0.000005 -0.024066 0.397083 -0.049728 0.474369 13 H -0.000016 0.000398 -0.002378 -0.042370 0.407697 0.002273 14 C -0.010562 -0.020989 0.003388 -0.112912 0.438441 0.000555 15 H -0.000563 0.000958 -0.000042 0.000555 -0.049729 0.001855 16 H -0.000292 -0.000563 -0.000062 0.003388 -0.044493 -0.000042 13 14 15 16 1 C 0.000010 -0.055774 -0.006382 0.001083 2 H 0.000004 0.000216 0.000398 -0.000016 3 C 0.000217 -0.018473 0.000461 0.000187 4 H 0.000397 0.000460 -0.000005 -0.000011 5 H -0.000016 0.000187 -0.000011 0.000000 6 C 0.000216 0.093317 -0.020989 -0.010562 7 H -0.000016 -0.010562 -0.000563 -0.000292 8 H 0.000398 -0.020989 0.000958 -0.000563 9 H -0.002378 0.003388 -0.000042 -0.000062 10 C -0.042370 -0.112912 0.000555 0.003388 11 C 0.407697 0.438441 -0.049729 -0.044493 12 H 0.002273 0.000555 0.001855 -0.000042 13 H 0.468710 -0.042373 0.002274 -0.002378 14 C -0.042373 5.373140 0.397089 0.387645 15 H 0.002274 0.397089 0.474362 -0.024064 16 H -0.002378 0.387645 -0.024064 0.471775 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433336 4 H 0.223823 5 H 0.218394 6 C -0.433356 7 H 0.218405 8 H 0.223834 9 H 0.218394 10 C -0.433335 11 C -0.225100 12 H 0.223823 13 H 0.207336 14 C -0.433356 15 H 0.223834 16 H 0.218405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 2 H 0.000000 3 C 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008881 11 C -0.017764 12 H 0.000000 13 H 0.000000 14 C 0.008883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212339 2 H 0.027470 3 C 0.084161 4 H -0.009694 5 H 0.017964 6 C 0.084144 7 H 0.017981 8 H -0.009686 9 H 0.017964 10 C 0.084160 11 C -0.212339 12 H -0.009694 13 H 0.027470 14 C 0.084145 15 H -0.009686 16 H 0.017981 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184869 2 H 0.000000 3 C 0.092430 4 H 0.000000 5 H 0.000000 6 C 0.092439 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092430 11 C -0.184869 12 H 0.000000 13 H 0.000000 14 C 0.092440 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7213 YYYY= -308.1912 ZZZZ= -86.4995 XXXY= -0.0006 XXXZ= 13.2387 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6559 ZZZY= 0.0000 XXYY= -111.4996 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= 0.0001 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317570860674D+02 E-N=-1.001854960892D+03 KE= 2.312267129911D+02 Exact polarizability: 64.161 0.000 70.940 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.7585 -4.0332 -2.8080 -0.0002 0.0002 0.0004 Low frequencies --- 5.8190 209.5287 395.8816 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0399294 2.5556274 0.4524096 Diagonal vibrational hyperpolarizability: -0.0000360 0.0095272 -0.0000130 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 -- -817.7585 209.5287 395.8816 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8953 0.0574 0.6246 IR Inten -- 5.8466 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9378 Depolar (P) -- 0.3540 0.6664 0.3828 Depolar (U) -- 0.5229 0.7998 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 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 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1696 422.1399 497.2004 Red. masses -- 4.3761 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2309 0.0001 3.8806 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 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 0.26 -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 -- 528.1347 574.6896 876.2683 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5937 Raman Activ -- 0.0000 36.1905 0.0000 Depolar (P) -- 0.7499 0.7495 0.7345 Depolar (U) -- 0.8571 0.8568 0.8469 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 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 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 0.15 0.00 -0.02 12 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.7713 905.3132 909.7466 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1382 0.0001 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5776 0.7500 Depolar (U) -- 0.8386 0.7322 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 5 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 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 0.42 0.00 -0.16 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 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1942 1087.3470 1097.2642 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5005 0.0000 38.4784 Raman Activ -- 0.0000 36.3437 0.0000 Depolar (P) -- 0.2042 0.1283 0.7491 Depolar (U) -- 0.3392 0.2275 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 5 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 9 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 10 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 11 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 12 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.5129 1135.4931 1137.3105 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0001 4.2566 2.7711 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1441 Depolar (U) -- 0.8571 0.8571 0.2519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 4 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 5 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.06 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 7 1 -0.26 0.16 -0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 9 1 0.26 -0.16 0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 13 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 -0.06 19 20 21 A A A Frequencies -- 1165.0248 1221.9498 1247.3409 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9492 12.5546 7.7242 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 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 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 4 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 5 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 8 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 1 -0.40 0.20 0.00 0.04 -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 0.19 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 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1070 1367.9025 1391.6108 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2079 2.9318 0.0000 Raman Activ -- 0.0000 0.0000 23.8774 Depolar (P) -- 0.7500 0.3388 0.2105 Depolar (U) -- 0.8571 0.5061 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 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 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9085 1414.4678 1575.2747 Red. masses -- 1.3652 1.9616 1.4006 Frc consts -- 1.6035 2.3124 2.0478 IR Inten -- 0.0002 1.1762 4.9143 Raman Activ -- 26.1110 0.0047 0.0000 Depolar (P) -- 0.7500 0.7500 0.1976 Depolar (U) -- 0.8571 0.8571 0.3300 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 -0.02 -0.08 0.02 -0.01 0.02 4 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 -0.04 0.02 -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 -0.08 0.20 -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 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9771 1677.7411 1679.4861 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5098 Raman Activ -- 18.3174 0.0006 0.0000 Depolar (P) -- 0.7500 0.7498 0.7498 Depolar (U) -- 0.8571 0.8570 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 5 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 9 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 -- 1680.7308 1732.1117 3298.9772 Red. masses -- 1.2188 2.5188 1.0604 Frc consts -- 2.0284 4.4523 6.7995 IR Inten -- 0.0000 0.0000 18.9811 Raman Activ -- 18.7556 3.3453 0.0135 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 3 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 4 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.26 5 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.33 -0.17 6 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.16 8 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 9 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 10 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 11 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 12 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.26 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 0.12 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 0.25 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.16 34 35 36 A A A Frequencies -- 3299.4441 3303.8054 3305.8151 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0051 0.0006 42.2003 Raman Activ -- 48.6934 150.1084 0.0019 Depolar (P) -- 0.7500 0.2654 0.4625 Depolar (U) -- 0.8571 0.4195 0.6325 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 0.00 0.00 0.00 -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 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 5 1 0.11 -0.32 0.17 0.10 -0.30 0.15 -0.11 0.31 -0.16 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 9 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 12 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 13 1 0.00 0.00 0.00 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 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 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 -- 3316.8155 3319.3760 3372.3012 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5557 0.0000 6.2261 Raman Activ -- 0.0000 319.1462 0.0006 Depolar (P) -- 0.5505 0.1424 0.5555 Depolar (U) -- 0.7101 0.2493 0.7142 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 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 5 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 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 0.05 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 -- 3377.9425 3378.2936 3382.8253 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4879 7.4986 IR Inten -- 0.0000 0.0003 43.3183 Raman Activ -- 124.6593 93.1519 0.0005 Depolar (P) -- 0.6440 0.7500 0.7499 Depolar (U) -- 0.7835 0.8571 0.8571 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 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 5 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 9 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 10 6 0.01 0.02 0.04 -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 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.09 0.28 -0.14 -0.09 0.28 -0.13 -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 -- 393.08802 447.50086 730.20167 X 0.99990 -0.00001 0.01382 Y 0.00001 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03293 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77158 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.36 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 4756.32 4772.15 4775.84 4851.98 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814374D-57 -57.089176 -131.452686 Total V=0 0.129360D+14 13.111799 30.191033 Vib (Bot) 0.217179D-69 -69.663183 -160.405407 Vib (Bot) 1 0.948098D+00 -0.023147 -0.053297 Vib (Bot) 2 0.451579D+00 -0.345266 -0.795004 Vib (Bot) 3 0.419164D+00 -0.377616 -0.869493 Vib (Bot) 4 0.415270D+00 -0.381670 -0.878828 Vib (Bot) 5 0.331378D+00 -0.479677 -1.104497 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192887 Vib (Bot) 7 0.266564D+00 -0.574198 -1.322140 Vib (V=0) 0.344979D+01 0.537792 1.238312 Vib (V=0) 1 0.157186D+01 0.196415 0.452262 Vib (V=0) 2 0.117374D+01 0.069571 0.160194 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041331 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108210 11.762087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041680 0.000046684 -0.000016240 2 1 -0.000003229 -0.000006102 -0.000005744 3 6 0.000064286 0.000019907 0.000022284 4 1 0.000000040 0.000004099 0.000019122 5 1 -0.000012865 -0.000014723 -0.000027039 6 6 -0.000090980 0.000031837 0.000010079 7 1 0.000009980 -0.000020161 -0.000025608 8 1 -0.000001366 -0.000003198 0.000017166 9 1 -0.000008543 0.000017588 0.000027045 10 6 0.000056934 -0.000035816 -0.000022433 11 6 0.000028062 -0.000056118 0.000016366 12 1 -0.000000890 -0.000003918 -0.000019036 13 1 -0.000001522 0.000006757 0.000005707 14 6 -0.000096003 -0.000007171 -0.000010051 15 1 -0.000000495 0.000003485 -0.000017206 16 1 0.000014910 0.000016851 0.000025589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096003 RMS 0.000030030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066884 RMS 0.000022979 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 --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13946 0.13943 0.13742 -0.05203 R6 R7 R8 R9 R10 1 -0.13745 0.05201 -0.01127 -0.01564 0.19671 R11 R12 R13 R14 R15 1 0.37805 0.13743 0.09500 0.09500 -0.05203 R16 R17 R18 R19 R20 1 0.19671 0.01563 0.01127 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.09499 -0.19668 -0.19668 0.05201 -0.09499 R26 R27 R28 R29 R30 1 -0.01564 -0.13946 -0.01127 0.00000 0.13943 R31 R32 A1 A2 A3 1 0.01127 0.01563 0.02053 -0.02054 0.00001 A4 A5 A6 A7 A8 1 0.06774 0.06342 0.01759 -0.06341 -0.06772 A9 A10 A11 A12 A13 1 -0.01758 0.06342 0.01759 0.06774 0.02053 A14 A15 A16 A17 A18 1 0.00001 -0.02054 -0.06772 -0.06341 -0.01758 D1 D2 D3 D4 D5 1 0.11639 -0.16213 0.11231 -0.16622 -0.16216 D6 D7 D8 D9 D10 1 0.11637 -0.16623 0.11230 -0.16213 -0.16622 D11 D12 D13 D14 D15 1 0.11639 0.11230 0.11230 -0.16623 0.11637 D16 1 -0.16216 Angle between quadratic step and forces= 62.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018579 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62529 0.00004 0.00000 0.00005 0.00005 2.62534 R3 2.62519 0.00007 0.00000 0.00015 0.00015 2.62534 R4 5.05891 -0.00002 0.00000 -0.00056 -0.00056 5.05834 R5 5.24811 0.00001 0.00000 -0.00058 -0.00058 5.24753 R6 5.05869 -0.00001 0.00000 -0.00035 -0.00035 5.05834 R7 5.24760 0.00002 0.00000 -0.00007 -0.00007 5.24753 R8 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R9 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R10 4.64336 0.00000 0.00000 -0.00006 -0.00006 4.64331 R11 3.81866 -0.00002 0.00000 -0.00060 -0.00060 3.81806 R12 5.05891 -0.00002 0.00000 -0.00057 -0.00057 5.05834 R13 4.52118 -0.00001 0.00000 -0.00048 -0.00048 4.52070 R14 4.52119 -0.00001 0.00000 -0.00049 -0.00049 4.52070 R15 5.24812 0.00001 0.00000 -0.00059 -0.00059 5.24753 R16 4.64337 0.00000 0.00000 -0.00006 -0.00006 4.64331 R17 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R18 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R19 5.05869 -0.00001 0.00000 -0.00035 -0.00035 5.05834 R20 3.81852 -0.00002 0.00000 -0.00045 -0.00045 3.81806 R21 4.52097 -0.00001 0.00000 -0.00027 -0.00027 4.52070 R22 4.64314 0.00001 0.00000 0.00017 0.00017 4.64331 R23 4.64313 0.00001 0.00000 0.00017 0.00017 4.64331 R24 5.24760 0.00002 0.00000 -0.00007 -0.00007 5.24753 R25 4.52097 -0.00001 0.00000 -0.00027 -0.00027 4.52070 R26 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R27 2.62529 0.00004 0.00000 0.00005 0.00005 2.62534 R28 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R29 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R30 2.62519 0.00007 0.00000 0.00015 0.00015 2.62534 R31 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R32 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 A1 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A2 2.06289 -0.00003 0.00000 -0.00007 -0.00007 2.06283 A3 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A4 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A5 2.07702 0.00002 0.00000 0.00005 0.00005 2.07707 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07707 0.00002 0.00000 0.00001 0.00001 2.07707 A8 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.07702 0.00002 0.00000 0.00005 0.00005 2.07707 A11 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A12 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A13 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A14 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A15 2.06289 -0.00003 0.00000 -0.00007 -0.00007 2.06283 A16 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A17 2.07707 0.00002 0.00000 0.00001 0.00001 2.07707 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 2.87121 -0.00001 0.00000 -0.00018 -0.00018 2.87103 D2 0.31537 0.00000 0.00000 0.00019 0.00019 0.31556 D3 -0.62509 0.00001 0.00000 0.00006 0.00006 -0.62503 D4 3.10225 0.00003 0.00000 0.00043 0.00043 3.10268 D5 -0.31543 0.00000 0.00000 -0.00013 -0.00013 -0.31556 D6 -2.87139 0.00001 0.00000 0.00036 0.00036 -2.87103 D7 -3.10231 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D8 0.62492 -0.00002 0.00000 0.00011 0.00011 0.62503 D9 0.31537 0.00000 0.00000 0.00019 0.00019 0.31556 D10 3.10225 0.00003 0.00000 0.00043 0.00043 3.10268 D11 2.87121 -0.00001 0.00000 -0.00018 -0.00018 2.87103 D12 -0.62509 0.00001 0.00000 0.00006 0.00006 -0.62503 D13 0.62492 -0.00002 0.00000 0.00011 0.00011 0.62503 D14 -3.10231 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D15 -2.87139 0.00001 0.00000 0.00036 0.00036 -2.87103 D16 -0.31543 0.00000 0.00000 -0.00013 -0.00013 -0.31556 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-8.911111D-08 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) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,10) 2.6771 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7772 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6769 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,5) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(3,10) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,11) 2.6771 -DE/DX = 0.0 ! ! R13 R(3,12) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,10) 2.3925 -DE/DX = 0.0 ! ! R15 R(4,11) 2.7772 -DE/DX = 0.0 ! ! R16 R(5,10) 2.4572 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,11) 2.6769 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.457 -DE/DX = 0.0 ! ! R23 R(7,14) 2.457 -DE/DX = 0.0 ! ! R24 R(8,11) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(11,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1923 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1951 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4918 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 118.8794 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0045 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8268 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0072 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8802 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0045 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8268 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8793 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1924 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.4917 -DE/DX = 0.0001 ! ! A15 A(13,11,14) 118.1952 -DE/DX = 0.0 ! ! A16 A(11,14,15) 118.8802 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.0072 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8269 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5084 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0695 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -35.815 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 177.746 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0731 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5186 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7491 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8054 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.0696 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7461 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.5085 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.815 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) 35.8054 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) -177.749 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -164.5186 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -18.0731 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|10-Dec-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Chair TS optimisation - Frozen Co-ordinate method Bond/Derivative||0,1|C,0.0046675915,0.0327 872165,-0.00831754|H,0.0041626499,0.0256293593,1.0675136036|C,1.228341 3818,0.0882449123,-0.6637131043|H,1.2683175178,-0.154621661,-1.7093956 204|H,2.1220059091,-0.1701674513,-0.1229686865|C,-1.1629711894,0.40449 54709,-0.6627664102|H,-2.092709997,0.3871984564,-0.1213743615|H,-1.265 4488135,0.1806221629,-1.7084247452|H,2.4212352385,2.0969859508,-1.4250 351122|C,1.4915875316,2.079684334,-0.8834878451|C,0.3238228357,2.45138 2563,-1.5378292393|H,1.5942224652,2.3036913667,0.1621319693|H,0.324263 0904,2.4585492174,-2.6136602762|C,-0.8997315431,2.3958811137,-0.882325 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Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 14:02:41 2010.