Entering Link 1 = C:\G03W\l1.exe PID= 592. 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 26-Feb-2009 ****************************************** %chk=C:\G03W\Scratch\jban_diels_first_opt_am1_unfreeze_clean.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq ram1 geom=connectivity ----------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------------- am1 unfreeze initial opt of diels alder --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 C 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 1 D3 0 H 5 B6 2 A5 1 D4 0 C 5 B7 2 A6 1 D5 0 H 8 B8 5 A7 2 D6 0 H 8 B9 5 A8 2 D7 0 C 1 B10 2 A9 5 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 C 2 B13 1 A12 11 D11 0 H 14 B14 2 A13 1 D12 0 H 14 B15 2 A14 1 D13 0 Variables: B1 1.42269 B2 1.10229 B3 1.1023 B4 2.73433 B5 1.0996 B6 1.09908 B7 1.35725 B8 1.09963 B9 1.09905 B10 1.35893 B11 1.09865 B12 1.09997 B13 1.35891 B14 1.09866 B15 1.09992 A1 117.06599 A2 117.06523 A3 89.31741 A4 115.92441 A5 77.1967 A6 90.6895 A7 121.33879 A8 121.3291 A9 121.91689 A10 120.94865 A11 122.52924 A12 121.92106 A13 120.938 A14 122.52633 D1 0.07603 D2 126.04288 D3 125.72806 D4 -122.04751 D5 -0.01175 D6 121.25635 D7 -75.40691 D8 -44.07448 D9 169.5799 D10 -26.55728 D11 0.01684 D12 -169.54361 D13 26.55935 The following ModRedundant input section has been read: B 5 14 D B 8 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4227 estimate D2E/DX2 ! ! R2 R(1,3) 1.1023 estimate D2E/DX2 ! ! R3 R(1,8) 2.7345 estimate D2E/DX2 ! ! R4 R(1,10) 2.7121 estimate D2E/DX2 ! ! R5 R(1,11) 1.3589 estimate D2E/DX2 ! ! R6 R(2,4) 1.1023 estimate D2E/DX2 ! ! R7 R(2,5) 2.7343 estimate D2E/DX2 ! ! R8 R(2,7) 2.7116 estimate D2E/DX2 ! ! R9 R(2,14) 1.3589 estimate D2E/DX2 ! ! R10 R(5,6) 1.0996 estimate D2E/DX2 ! ! R11 R(5,7) 1.0991 estimate D2E/DX2 ! ! R12 R(5,8) 1.3572 estimate D2E/DX2 ! ! R13 R(5,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R14 R(5,15) 2.654 estimate D2E/DX2 ! ! R15 R(5,16) 2.3485 estimate D2E/DX2 ! ! R16 R(6,14) 2.4 estimate D2E/DX2 ! ! R17 R(7,14) 2.3969 estimate D2E/DX2 ! ! R18 R(8,9) 1.0996 estimate D2E/DX2 ! ! R19 R(8,10) 1.099 estimate D2E/DX2 ! ! R20 R(8,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(8,12) 2.6545 estimate D2E/DX2 ! ! R22 R(8,13) 2.3482 estimate D2E/DX2 ! ! R23 R(9,11) 2.3997 estimate D2E/DX2 ! ! R24 R(10,11) 2.3973 estimate D2E/DX2 ! ! R25 R(11,12) 1.0987 estimate D2E/DX2 ! ! R26 R(11,13) 1.1 estimate D2E/DX2 ! ! R27 R(14,15) 1.0987 estimate D2E/DX2 ! ! R28 R(14,16) 1.0999 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.066 estimate D2E/DX2 ! ! A2 A(2,1,11) 121.9169 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.2702 estimate D2E/DX2 ! ! A4 A(1,2,4) 117.0652 estimate D2E/DX2 ! ! A5 A(1,2,14) 121.9211 estimate D2E/DX2 ! ! A6 A(4,2,14) 120.2579 estimate D2E/DX2 ! ! A7 A(6,5,7) 115.3787 estimate D2E/DX2 ! ! A8 A(6,5,8) 121.3342 estimate D2E/DX2 ! ! A9 A(7,5,8) 121.3248 estimate D2E/DX2 ! ! A10 A(5,8,9) 121.3388 estimate D2E/DX2 ! ! A11 A(5,8,10) 121.3291 estimate D2E/DX2 ! ! A12 A(9,8,10) 115.3731 estimate D2E/DX2 ! ! A13 A(1,11,12) 120.9487 estimate D2E/DX2 ! ! A14 A(1,11,13) 122.5292 estimate D2E/DX2 ! ! A15 A(12,11,13) 114.7117 estimate D2E/DX2 ! ! A16 A(2,14,15) 120.938 estimate D2E/DX2 ! ! A17 A(2,14,16) 122.5263 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.7324 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.076 estimate D2E/DX2 ! ! D2 D(3,1,2,14) 170.1342 estimate D2E/DX2 ! ! D3 D(11,1,2,4) -170.0413 estimate D2E/DX2 ! ! D4 D(11,1,2,14) 0.0168 estimate D2E/DX2 ! ! D5 D(2,1,11,12) 169.5799 estimate D2E/DX2 ! ! D6 D(2,1,11,13) -26.5573 estimate D2E/DX2 ! ! D7 D(3,1,11,12) -0.2273 estimate D2E/DX2 ! ! D8 D(3,1,11,13) 163.6355 estimate D2E/DX2 ! ! D9 D(1,2,14,15) -169.5436 estimate D2E/DX2 ! ! D10 D(1,2,14,16) 26.5594 estimate D2E/DX2 ! ! D11 D(4,2,14,15) 0.2037 estimate D2E/DX2 ! ! D12 D(4,2,14,16) -163.6933 estimate D2E/DX2 ! ! D13 D(6,5,8,9) -0.0223 estimate D2E/DX2 ! ! D14 D(6,5,8,10) 163.3144 estimate D2E/DX2 ! ! D15 D(7,5,8,9) -163.3463 estimate D2E/DX2 ! ! D16 D(7,5,8,10) -0.0095 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 72 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.422689 3 1 0 0.981569 0.000000 -0.501559 4 1 0 0.981582 0.001303 1.924238 5 6 0 -1.608740 2.210760 1.390114 6 1 0 -2.544770 2.132626 1.961831 7 1 0 -0.734896 2.553824 1.961671 8 6 0 -1.608612 2.211057 0.032865 9 1 0 -2.544481 2.132809 -0.539154 10 1 0 -0.734779 2.554490 -0.538431 11 6 0 -1.136367 0.197973 -0.718452 12 1 0 -1.096922 0.364085 -1.803757 13 1 0 -2.134207 -0.049066 -0.327029 14 6 0 -1.136357 0.197627 2.141214 15 1 0 -1.096635 0.364310 3.226430 16 1 0 -2.134087 -0.049739 1.749841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422689 0.000000 3 H 1.102288 2.160141 0.000000 4 H 2.160138 1.102296 2.425798 0.000000 5 C 3.067234 2.734331 3.895586 3.446268 0.000000 6 H 3.856518 3.363722 4.801193 4.120571 1.099598 7 H 3.303065 2.711566 3.941544 3.076209 1.099079 8 C 2.734499 3.067248 3.447233 3.894792 1.357249 9 H 3.363621 3.856434 4.121082 4.800494 2.145638 10 H 2.712052 3.303227 3.077764 3.940736 2.145051 11 C 1.358932 2.432078 2.138197 3.392373 2.953049 12 H 2.142273 3.427207 2.479597 4.283659 3.724645 13 H 2.159675 2.760210 3.121046 3.844331 2.886436 14 C 2.432111 1.358913 3.392480 2.138057 2.200000 15 H 3.427124 2.142151 4.283638 2.479206 2.653994 16 H 2.760208 2.159591 3.844293 3.120964 2.348457 6 7 8 9 10 6 H 0.000000 7 H 1.858239 0.000000 8 C 2.145566 2.145032 0.000000 9 H 2.500985 3.115442 1.099627 0.000000 10 H 3.115340 2.500102 1.099049 1.858181 0.000000 11 C 3.593104 3.590859 2.199999 2.399692 2.397259 12 H 4.404958 4.370866 2.654489 2.612093 2.555400 13 H 3.188608 3.737814 2.348175 2.230224 2.963375 14 C 2.400005 2.396888 2.953313 3.593343 3.591179 15 H 2.612134 2.554298 3.724439 4.404937 4.370584 16 H 2.230766 2.963300 2.887097 3.189269 3.738484 11 12 13 14 15 11 C 0.000000 12 H 1.098652 0.000000 13 H 1.099966 1.851318 0.000000 14 C 2.859666 3.948678 2.673722 0.000000 15 H 3.948586 5.030186 3.724850 1.098660 0.000000 16 H 2.673813 3.724919 2.076871 1.099922 1.851501 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 -1.242374 0.711401 -0.294669 2 6 0 -1.242358 -0.711287 -0.294719 3 1 0 -1.807745 1.212982 -1.097048 4 1 0 -1.806659 -1.212815 -1.097895 5 6 0 1.491461 -0.678682 -0.252986 6 1 0 1.966730 -1.250422 0.557168 7 1 0 1.268592 -1.250209 -1.164940 8 6 0 1.491613 0.678567 -0.253214 9 1 0 1.966684 1.250563 0.556915 10 1 0 1.269040 1.249893 -1.165330 11 6 0 -0.426022 1.429834 0.520266 12 1 0 -0.312964 2.515145 0.392383 13 1 0 -0.053227 1.038382 1.478240 14 6 0 -0.426277 -1.429832 0.520357 15 1 0 -0.312886 -2.515041 0.391841 16 1 0 -0.053821 -1.038488 1.478456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3197656 3.7944173 2.4168560 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.7534423561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.105902 Diff= 0.477D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.430432 Diff=-0.568D+01 RMSDP= 0.683D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 3.002990 Diff=-0.427D+00 RMSDP= 0.386D-02. It= 4 PL= 0.103D-02 DiagD=F ESCF= 2.921064 Diff=-0.819D-01 RMSDP= 0.134D-02. It= 5 PL= 0.568D-03 DiagD=F ESCF= 2.931409 Diff= 0.103D-01 RMSDP= 0.931D-03. 3-point extrapolation. It= 6 PL= 0.341D-03 DiagD=F ESCF= 2.927197 Diff=-0.421D-02 RMSDP= 0.153D-02. It= 7 PL= 0.122D-02 DiagD=F ESCF= 2.920159 Diff=-0.704D-02 RMSDP= 0.134D-02. It= 8 PL= 0.488D-03 DiagD=F ESCF= 2.931979 Diff= 0.118D-01 RMSDP= 0.962D-03. It= 9 PL= 0.306D-03 DiagD=F ESCF= 2.927489 Diff=-0.449D-02 RMSDP= 0.176D-02. It= 10 PL= 0.654D-04 DiagD=F ESCF= 2.917873 Diff=-0.962D-02 RMSDP= 0.161D-03. 4-point extrapolation. It= 11 PL= 0.443D-04 DiagD=F ESCF= 2.923262 Diff= 0.539D-02 RMSDP= 0.959D-04. It= 12 PL= 0.318D-04 DiagD=F ESCF= 2.923496 Diff= 0.234D-03 RMSDP= 0.304D-03. It= 13 PL= 0.219D-04 DiagD=F ESCF= 2.922957 Diff=-0.539D-03 RMSDP= 0.301D-04. It= 14 PL= 0.111D-04 DiagD=F ESCF= 2.923181 Diff= 0.224D-03 RMSDP= 0.241D-04. 3-point extrapolation. It= 15 PL= 0.664D-05 DiagD=F ESCF= 2.923178 Diff=-0.281D-05 RMSDP= 0.423D-04. It= 16 PL= 0.246D-04 DiagD=F ESCF= 2.923175 Diff=-0.370D-05 RMSDP= 0.330D-04. It= 17 PL= 0.933D-05 DiagD=F ESCF= 2.923181 Diff= 0.637D-05 RMSDP= 0.238D-04. It= 18 PL= 0.603D-05 DiagD=F ESCF= 2.923178 Diff=-0.273D-05 RMSDP= 0.452D-04. 3-point extrapolation. It= 19 PL= 0.101D-05 DiagD=F ESCF= 2.923172 Diff=-0.621D-05 RMSDP= 0.300D-05. It= 20 PL= 0.842D-06 DiagD=F ESCF= 2.923176 Diff= 0.397D-05 RMSDP= 0.163D-05. It= 21 PL= 0.479D-06 DiagD=F ESCF= 2.923176 Diff=-0.278D-06 RMSDP= 0.275D-05. It= 22 PL= 0.159D-06 DiagD=F ESCF= 2.923176 Diff=-0.240D-07 RMSDP= 0.306D-06. 4-point extrapolation. It= 23 PL= 0.684D-07 DiagD=F ESCF= 2.923176 Diff= 0.125D-07 RMSDP= 0.189D-06. It= 24 PL= 0.635D-07 DiagD=F ESCF= 2.923176 Diff= 0.539D-09 RMSDP= 0.682D-06. It= 25 PL= 0.477D-07 DiagD=F ESCF= 2.923176 Diff=-0.202D-08 RMSDP= 0.940D-07. Energy= 0.107426837185 NIter= 26. Dipole moment= 0.153310 0.000014 0.055955 ********************************************************************** 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) Virtual (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 -- -1.36501 -1.17896 -1.11576 -0.88815 -0.80714 Alpha occ. eigenvalues -- -0.68740 -0.62040 -0.58473 -0.53733 -0.51323 Alpha occ. eigenvalues -- -0.50276 -0.46198 -0.45514 -0.43829 -0.42431 Alpha occ. eigenvalues -- -0.33281 -0.32737 Alpha virt. eigenvalues -- 0.02105 0.04183 0.10182 0.15065 0.15444 Alpha virt. eigenvalues -- 0.15579 0.16171 0.16756 0.16920 0.18908 Alpha virt. eigenvalues -- 0.19081 0.19142 0.20779 0.20781 0.21364 Alpha virt. eigenvalues -- 0.21643 0.22294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159984 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878426 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221331 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.888825 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.221289 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.893284 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888821 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.176979 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894302 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.886934 0.000000 0.000000 0.000000 14 C 0.000000 4.176943 0.000000 0.000000 15 H 0.000000 0.000000 0.894293 0.000000 16 H 0.000000 0.000000 0.000000 0.886917 Mulliken atomic charges: 1 1 C -0.159947 2 C -0.159984 3 H 0.121574 4 H 0.121552 5 C -0.221331 6 H 0.106725 7 H 0.111175 8 C -0.221289 9 H 0.106716 10 H 0.111179 11 C -0.176979 12 H 0.105698 13 H 0.113066 14 C -0.176943 15 H 0.105707 16 H 0.113083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038373 2 C -0.038433 3 H 0.000000 4 H 0.000000 5 C -0.003431 6 H 0.000000 7 H 0.000000 8 C -0.003395 9 H 0.000000 10 H 0.000000 11 C 0.041785 12 H 0.000000 13 H 0.000000 14 C 0.041847 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032822 -0.000037633 0.000040307 2 6 0.000064634 0.000044279 -0.000050871 3 1 -0.000006130 0.000021637 -0.000005155 4 1 0.000001429 -0.000025858 -0.000002677 5 6 -0.004607062 0.019609783 -0.007373820 6 1 0.000015248 -0.000010087 0.000016237 7 1 -0.000006796 0.000029043 -0.000005175 8 6 -0.004631825 0.019576081 0.007363035 9 1 0.000020716 0.000015535 0.000001530 10 1 0.000014901 0.000016678 -0.000001245 11 6 0.004549917 -0.019655037 -0.007375405 12 1 0.000018694 0.000015472 0.000004404 13 1 0.000002412 0.000016078 0.000017087 14 6 0.004562036 -0.019612990 0.007380114 15 1 -0.000007711 -0.000009918 -0.000003398 16 1 -0.000023285 0.000006939 -0.000004967 ------------------------------------------------------------------- Cartesian Forces: Max 0.019655037 RMS 0.006192095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007809902 RMS 0.002323717 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00036924 RMS(Int)= 0.00050375 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00050375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000199 0.000089 0.000173 2 6 0 -0.000029 -0.000207 1.422942 3 1 0 0.981368 0.000201 -0.501392 4 1 0 0.981658 0.001121 1.924287 5 6 0 -1.608816 2.210914 1.389745 6 1 0 -2.544597 2.132360 1.961574 7 1 0 -0.735043 2.553597 1.961462 8 6 0 -1.608674 2.211306 0.032577 9 1 0 -2.544513 2.133040 -0.539485 10 1 0 -0.734806 2.554655 -0.538665 11 6 0 -1.136466 0.198115 -0.718424 12 1 0 -1.096795 0.364258 -1.803774 13 1 0 -2.134358 -0.048896 -0.327198 14 6 0 -1.136097 0.197115 2.141722 15 1 0 -1.096504 0.364226 3.226553 16 1 0 -2.133832 -0.049835 1.750415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 H 1.102288 2.160139 0.000000 4 H 2.160152 1.102296 2.425678 0.000000 5 C 3.066971 2.734658 3.895216 3.446662 0.000000 6 H 3.855858 3.363450 4.800493 4.120442 1.099475 7 H 3.302583 2.711488 3.941009 3.076293 1.098987 8 C 2.734542 3.067840 3.447089 3.895292 1.357168 9 H 3.363666 3.856976 4.120958 4.800951 2.145582 10 H 2.712158 3.303804 3.077641 3.941182 2.144952 11 C 1.358933 2.432339 2.138105 3.392518 2.952771 12 H 2.142281 3.427452 2.479415 4.283722 3.724362 13 H 2.159678 2.760565 3.120978 3.844638 2.886318 14 C 2.432143 1.358761 3.392415 2.137891 2.200981 15 H 3.426953 2.141980 4.283414 2.479213 2.654540 16 H 2.760114 2.159355 3.844165 3.120753 2.348768 6 7 8 9 10 6 H 0.000000 7 H 1.857936 0.000000 8 C 2.145510 2.144993 0.000000 9 H 2.501059 3.115411 1.099625 0.000000 10 H 3.115265 2.500128 1.099024 1.858171 0.000000 11 C 3.592566 3.590436 2.199982 2.399698 2.397274 12 H 4.404562 4.370478 2.654391 2.612069 2.555264 13 H 3.188205 3.737515 2.348253 2.230278 2.963434 14 C 2.400312 2.397154 2.954451 3.594483 3.592145 15 H 2.612172 2.554302 3.724984 4.405505 4.371004 16 H 2.230536 2.962939 2.887821 3.190179 3.739054 11 12 13 14 15 11 C 0.000000 12 H 1.098709 0.000000 13 H 1.099937 1.851354 0.000000 14 C 2.860146 3.949230 2.674436 0.000000 15 H 3.948675 5.030327 3.725178 1.098340 0.000000 16 H 2.674207 3.725477 2.077613 1.099809 1.851075 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 -1.238809 0.717112 -0.294647 2 6 0 -1.245809 -0.705640 -0.294804 3 1 0 -1.801639 1.221423 -1.097100 4 1 0 -1.812409 -1.204232 -1.098189 5 6 0 1.488453 -0.685248 -0.252940 6 1 0 1.960459 -1.259400 0.557247 7 1 0 1.262733 -1.255793 -1.164697 8 6 0 1.495044 0.671904 -0.253102 9 1 0 1.972674 1.241629 0.557118 10 1 0 1.275164 1.244304 -1.165168 11 6 0 -0.419197 1.431772 0.520335 12 1 0 -0.301137 2.516598 0.392367 13 1 0 -0.048292 1.038678 1.478338 14 6 0 -0.433614 -1.428338 0.520230 15 1 0 -0.324878 -2.513673 0.391480 16 1 0 -0.059088 -1.038907 1.478172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3191494 3.7939654 2.4164343 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.7501732789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.692D+00 DiagD=T ESCF= 8.650262 Diff= 0.431D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.312682 Diff=-0.534D+01 RMSDP= 0.581D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 2.956047 Diff=-0.357D+00 RMSDP= 0.245D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 2.910839 Diff=-0.452D-01 RMSDP= 0.303D-03. It= 5 PL= 0.525D-03 DiagD=F ESCF= 2.922428 Diff= 0.116D-01 RMSDP= 0.181D-03. It= 6 PL= 0.213D-03 DiagD=F ESCF= 2.922251 Diff=-0.177D-03 RMSDP= 0.210D-03. It= 7 PL= 0.473D-04 DiagD=F ESCF= 2.922084 Diff=-0.167D-03 RMSDP= 0.522D-04. It= 8 PL= 0.242D-04 DiagD=F ESCF= 2.922131 Diff= 0.467D-04 RMSDP= 0.362D-04. 3-point extrapolation. It= 9 PL= 0.153D-04 DiagD=F ESCF= 2.922124 Diff=-0.640D-05 RMSDP= 0.585D-04. It= 10 PL= 0.560D-04 DiagD=F ESCF= 2.922113 Diff=-0.112D-04 RMSDP= 0.539D-04. It= 11 PL= 0.228D-04 DiagD=F ESCF= 2.922132 Diff= 0.186D-04 RMSDP= 0.376D-04. It= 12 PL= 0.143D-04 DiagD=F ESCF= 2.922125 Diff=-0.692D-05 RMSDP= 0.647D-04. 3-point extrapolation. It= 13 PL= 0.239D-05 DiagD=F ESCF= 2.922112 Diff=-0.133D-04 RMSDP= 0.660D-05. It= 14 PL= 0.145D-05 DiagD=F ESCF= 2.922119 Diff= 0.776D-05 RMSDP= 0.432D-05. It= 15 PL= 0.888D-06 DiagD=F ESCF= 2.922119 Diff=-0.894D-06 RMSDP= 0.688D-05. It= 16 PL= 0.359D-06 DiagD=F ESCF= 2.922118 Diff=-0.155D-06 RMSDP= 0.928D-06. 4-point extrapolation. It= 17 PL= 0.192D-06 DiagD=F ESCF= 2.922118 Diff= 0.727D-07 RMSDP= 0.642D-06. It= 18 PL= 0.176D-06 DiagD=F ESCF= 2.922118 Diff= 0.443D-08 RMSDP= 0.482D-05. It= 19 PL= 0.340D-06 DiagD=F ESCF= 2.922118 Diff=-0.615D-07 RMSDP= 0.107D-05. It= 20 PL= 0.256D-06 DiagD=F ESCF= 2.922118 Diff= 0.584D-07 RMSDP= 0.749D-06. 3-point extrapolation. It= 21 PL= 0.161D-06 DiagD=F ESCF= 2.922118 Diff=-0.274D-08 RMSDP= 0.170D-05. It= 22 PL= 0.656D-06 DiagD=F ESCF= 2.922118 Diff=-0.159D-08 RMSDP= 0.926D-06. It= 23 PL= 0.206D-06 DiagD=F ESCF= 2.922118 Diff= 0.297D-08 RMSDP= 0.647D-06. It= 24 PL= 0.142D-06 DiagD=F ESCF= 2.922118 Diff=-0.204D-08 RMSDP= 0.140D-05. It= 25 PL= 0.216D-07 DiagD=F ESCF= 2.922118 Diff=-0.577D-08 RMSDP= 0.272D-07. Energy= 0.107387979660 NIter= 26. Dipole moment= 0.153036 -0.000423 0.055868 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011501 -0.000045326 -0.000014447 2 6 0.000125920 0.000052085 -0.000101128 3 1 0.000001973 0.000024141 -0.000001886 4 1 0.000014276 -0.000025301 -0.000007012 5 6 -0.004604169 0.019615944 -0.007421247 6 1 -0.000062485 -0.000021189 0.000044157 7 1 0.000054106 0.000041427 0.000012930 8 6 -0.004651442 0.019625548 0.007412231 9 1 0.000019885 0.000008230 -0.000003040 10 1 0.000029541 0.000018612 -0.000016493 11 6 0.004640478 -0.019736736 -0.007374131 12 1 0.000015125 0.000012991 0.000041497 13 1 -0.000010485 0.000025592 0.000031475 14 6 0.004516772 -0.019592214 0.007234657 15 1 0.000022294 0.000000225 0.000210274 16 1 -0.000100288 -0.000004029 -0.000047837 ------------------------------------------------------------------- Cartesian Forces: Max 0.019736736 RMS 0.006199717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007851396 RMS 0.002320791 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00036935 RMS(Int)= 0.00050375 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00050375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000029 -0.000207 -0.000253 2 6 0 -0.000199 0.000089 1.422516 3 1 0 0.981645 -0.000182 -0.501607 4 1 0 0.981380 0.001503 1.924071 5 6 0 -1.608803 2.211009 1.390402 6 1 0 -2.544802 2.132858 1.962161 7 1 0 -0.734922 2.553989 1.961906 8 6 0 -1.608688 2.211210 0.033234 9 1 0 -2.544308 2.132542 -0.538897 10 1 0 -0.734927 2.554263 -0.538222 11 6 0 -1.136107 0.197461 -0.718959 12 1 0 -1.096791 0.364000 -1.803880 13 1 0 -2.133951 -0.049162 -0.327603 14 6 0 -1.136456 0.197769 2.141187 15 1 0 -1.096508 0.364484 3.226447 16 1 0 -2.134239 -0.049569 1.750010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 H 1.102288 2.160155 0.000000 4 H 2.160136 1.102296 2.425679 0.000000 5 C 3.067826 2.734375 3.896086 3.446124 0.000000 6 H 3.857059 3.363766 4.801650 4.120447 1.099595 7 H 3.303642 2.711672 3.941990 3.076086 1.099054 8 C 2.734825 3.066985 3.447627 3.894422 1.357168 9 H 3.363349 3.855774 4.120953 4.799794 2.145582 10 H 2.711974 3.302745 3.077848 3.940200 2.145012 11 C 1.358780 2.432110 2.138031 3.392309 2.954188 12 H 2.142102 3.427036 2.479605 4.283435 3.725190 13 H 2.159439 2.760116 3.120836 3.844202 2.887161 14 C 2.432371 1.358914 3.392624 2.137964 2.199983 15 H 3.427370 2.142159 4.283701 2.479024 2.653896 16 H 2.760563 2.159593 3.844600 3.120895 2.348535 6 7 8 9 10 6 H 0.000000 7 H 1.858229 0.000000 8 C 2.145509 2.144933 0.000000 9 H 2.501059 3.115367 1.099504 0.000000 10 H 3.115309 2.500128 1.098957 1.857878 0.000000 11 C 3.594244 3.591825 2.200980 2.399999 2.397525 12 H 4.405526 4.371286 2.655035 2.612131 2.555404 13 H 3.189519 3.738386 2.348486 2.229994 2.963014 14 C 2.400012 2.396903 2.953035 3.592805 3.590755 15 H 2.612110 2.554162 3.724156 4.404540 4.370196 16 H 2.230820 2.963360 2.886979 3.188866 3.738184 11 12 13 14 15 11 C 0.000000 12 H 1.098332 0.000000 13 H 1.099853 1.850891 0.000000 14 C 2.860147 3.948767 2.674116 0.000000 15 H 3.949139 5.030327 3.725408 1.098717 0.000000 16 H 2.674528 3.725247 2.077613 1.099894 1.851538 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 1.245826 -0.705754 -0.294753 2 6 0 1.238792 0.716998 -0.294697 3 1 0 1.813497 -1.204393 -1.097342 4 1 0 1.800553 1.221251 -1.097946 5 6 0 -1.494893 0.672019 -0.252874 6 1 0 -1.972721 1.241486 0.557371 7 1 0 -1.274718 1.244621 -1.164778 8 6 0 -1.488605 -0.685135 -0.253168 9 1 0 -1.960411 -1.259543 0.556994 10 1 0 -1.263182 -1.255480 -1.165087 11 6 0 0.433360 -1.428341 0.520140 12 1 0 0.324958 -2.513776 0.392022 13 1 0 0.058494 -1.038804 1.477956 14 6 0 0.419450 1.431772 0.520425 15 1 0 0.301057 2.516495 0.391824 16 1 0 0.048886 1.038787 1.478554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3191485 3.7939660 2.4164342 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.7501718605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.727D+00 DiagD=T ESCF= 101.641541 Diff= 0.973D+02 RMSDP= 0.243D+00. It= 2 PL= 0.380D-01 DiagD=T ESCF= 19.727676 Diff=-0.819D+02 RMSDP= 0.451D-01. It= 3 PL= 0.207D-01 DiagD=F ESCF= 6.051003 Diff=-0.137D+02 RMSDP= 0.406D-01. It= 4 PL= 0.587D-02 DiagD=F ESCF= -0.540860 Diff=-0.659D+01 RMSDP= 0.697D-02. It= 5 PL= 0.383D-02 DiagD=F ESCF= 2.979122 Diff= 0.352D+01 RMSDP= 0.286D-02. It= 6 PL= 0.127D-02 DiagD=F ESCF= 2.933701 Diff=-0.454D-01 RMSDP= 0.159D-02. It= 7 PL= 0.318D-03 DiagD=F ESCF= 2.922724 Diff=-0.110D-01 RMSDP= 0.603D-03. It= 8 PL= 0.152D-03 DiagD=F ESCF= 2.923360 Diff= 0.636D-03 RMSDP= 0.384D-03. 3-point extrapolation. It= 9 PL= 0.964D-04 DiagD=F ESCF= 2.922682 Diff=-0.678D-03 RMSDP= 0.631D-03. It= 10 PL= 0.474D-03 DiagD=F ESCF= 2.921385 Diff=-0.130D-02 RMSDP= 0.494D-03. It= 11 PL= 0.215D-03 DiagD=F ESCF= 2.923584 Diff= 0.220D-02 RMSDP= 0.422D-03. It= 12 PL= 0.111D-03 DiagD=F ESCF= 2.922786 Diff=-0.798D-03 RMSDP= 0.654D-03. It= 13 PL= 0.392D-04 DiagD=F ESCF= 2.921459 Diff=-0.133D-02 RMSDP= 0.102D-03. It= 14 PL= 0.238D-04 DiagD=F ESCF= 2.922131 Diff= 0.672D-03 RMSDP= 0.401D-04. It= 15 PL= 0.132D-04 DiagD=F ESCF= 2.922124 Diff=-0.777D-05 RMSDP= 0.512D-04. It= 16 PL= 0.573D-05 DiagD=F ESCF= 2.922115 Diff=-0.891D-05 RMSDP= 0.115D-04. 4-point extrapolation. It= 17 PL= 0.178D-05 DiagD=F ESCF= 2.922118 Diff= 0.328D-05 RMSDP= 0.604D-05. It= 18 PL= 0.223D-05 DiagD=F ESCF= 2.922118 Diff=-0.128D-07 RMSDP= 0.257D-04. It= 19 PL= 0.119D-05 DiagD=F ESCF= 2.922116 Diff=-0.195D-05 RMSDP= 0.387D-05. It= 20 PL= 0.258D-05 DiagD=F ESCF= 2.922118 Diff= 0.181D-05 RMSDP= 0.436D-05. It= 21 PL= 0.115D-05 DiagD=F ESCF= 2.922118 Diff=-0.833D-07 RMSDP= 0.588D-05. 3-point extrapolation. It= 22 PL= 0.386D-06 DiagD=F ESCF= 2.922118 Diff=-0.111D-06 RMSDP= 0.120D-05. It= 23 PL= 0.348D-06 DiagD=F ESCF= 2.922118 Diff= 0.572D-07 RMSDP= 0.490D-06. It= 24 PL= 0.171D-06 DiagD=F ESCF= 2.922118 Diff=-0.128D-07 RMSDP= 0.549D-06. It= 25 PL= 0.694D-07 DiagD=F ESCF= 2.922118 Diff=-0.104D-08 RMSDP= 0.141D-06. It= 26 PL= 0.287D-07 DiagD=F ESCF= 2.922118 Diff= 0.318D-09 RMSDP= 0.788D-07. Energy= 0.107387951721 NIter= 27. Dipole moment= -0.153035 -0.000451 0.055868 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094071 -0.000029824 0.000090370 2 6 0.000020151 0.000036595 0.000004052 3 1 0.000006729 0.000022163 -0.000000811 4 1 0.000009541 -0.000023331 -0.000005960 5 6 -0.004626711 0.019659448 -0.007423210 6 1 0.000014423 -0.000017410 0.000020796 7 1 0.000007831 0.000030926 0.000010083 8 6 -0.004629073 0.019582420 0.007410715 9 1 -0.000056952 0.000004416 -0.000026414 10 1 0.000075839 0.000029054 -0.000019373 11 6 0.004504693 -0.019634404 -0.007229739 12 1 0.000048692 0.000025518 -0.000209430 13 1 -0.000074528 0.000005237 0.000059973 14 6 0.004652778 -0.019694883 0.007378787 15 1 -0.000011283 -0.000012422 -0.000040469 16 1 -0.000036200 0.000016497 -0.000019369 ------------------------------------------------------------------- Cartesian Forces: Max 0.019694883 RMS 0.006199749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007845878 RMS 0.002320763 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.01623 0.00615 0.01892 0.01916 0.01964 Eigenvalues --- 0.02156 0.02234 0.02386 0.02427 0.02450 Eigenvalues --- 0.02458 0.02616 0.02627 0.02645 0.02729 Eigenvalues --- 0.03972 0.09946 0.13607 0.14744 0.15124 Eigenvalues --- 0.15265 0.15377 0.15873 0.15889 0.15967 Eigenvalues --- 0.15972 0.16125 0.20230 0.31723 0.32089 Eigenvalues --- 0.32247 0.32544 0.33034 0.33188 0.33433 Eigenvalues --- 0.33455 0.33667 0.33771 0.40673 0.49447 Eigenvalues --- 0.49760 0.520781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03795 0.00928 0.20893 -0.02426 -0.06110 R6 R7 R8 R9 R10 1 0.00932 0.21008 -0.02252 -0.06084 0.00128 R11 R12 R13 R14 R15 1 0.00248 -0.06751 0.39368 0.23880 0.12158 R16 R17 R18 R19 R20 1 0.13090 0.13326 0.00128 0.00250 0.39369 R21 R22 R23 R24 R25 1 0.23918 0.12052 0.12936 0.13269 -0.00181 R26 R27 R28 A1 A2 1 0.00721 -0.00155 0.00743 -0.02035 0.01060 A3 A4 A5 A6 A7 1 0.01681 -0.02062 0.01106 0.01687 -0.01249 A8 A9 A10 A11 A12 1 0.04109 0.04045 0.04063 0.04020 -0.01240 A13 A14 A15 A16 A17 1 0.04681 0.00191 0.01353 0.04701 0.00164 A18 D1 D2 D3 D4 1 0.01328 -0.00063 0.04862 -0.04852 0.00073 D5 D6 D7 D8 D9 1 -0.04215 0.23177 -0.08795 0.18597 0.04008 D10 D11 D12 D13 D14 1 -0.23288 0.08722 -0.18574 0.00089 0.28333 D15 D16 1 -0.28384 -0.00140 RFO step: Lambda0=1.061183668D-02 Lambda=-7.27496852D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02444436 RMS(Int)= 0.00087934 Iteration 2 RMS(Cart)= 0.00073782 RMS(Int)= 0.00045000 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00045000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68849 0.00130 0.00000 -0.00926 -0.00943 2.67906 R2 2.08302 0.00000 0.00000 -0.00274 -0.00274 2.08029 R3 5.16745 0.00300 0.00000 -0.05837 -0.05840 5.10905 R4 5.12504 0.00021 0.00000 0.01783 0.01765 5.14268 R5 2.56801 -0.00118 0.00000 0.01652 0.01654 2.58455 R6 2.08304 0.00000 0.00000 -0.00274 -0.00274 2.08029 R7 5.16714 0.00301 0.00000 -0.05918 -0.05924 5.10790 R8 5.12412 0.00022 0.00000 0.01687 0.01670 5.14082 R9 2.56797 -0.00115 0.00000 0.01646 0.01649 2.58446 R10 2.07794 -0.00102 0.00000 -0.00172 -0.00173 2.07621 R11 2.07696 -0.00096 0.00000 -0.00207 -0.00212 2.07483 R12 2.56483 -0.00134 0.00000 0.01791 0.01808 2.58291 R13 4.15740 0.00780 0.00000 -0.10725 -0.10718 4.05022 R14 5.01532 0.00364 0.00000 -0.08878 -0.08859 4.92673 R15 4.43794 0.00314 0.00000 -0.01260 -0.01283 4.42511 R16 4.53535 0.00251 0.00000 -0.03023 -0.03021 4.50514 R17 4.52946 0.00229 0.00000 -0.03137 -0.03115 4.49831 R18 2.07799 -0.00104 0.00000 -0.00175 -0.00175 2.07624 R19 2.07690 -0.00094 0.00000 -0.00204 -0.00210 2.07480 R20 4.15740 0.00781 0.00000 -0.10693 -0.10686 4.05054 R21 5.01626 0.00364 0.00000 -0.08908 -0.08890 4.92736 R22 4.43741 0.00314 0.00000 -0.01189 -0.01212 4.42529 R23 4.53476 0.00253 0.00000 -0.02887 -0.02886 4.50590 R24 4.53016 0.00229 0.00000 -0.03102 -0.03080 4.49936 R25 2.07615 -0.00213 0.00000 -0.00183 -0.00194 2.07421 R26 2.07863 -0.00114 0.00000 -0.00369 -0.00359 2.07504 R27 2.07617 -0.00214 0.00000 -0.00193 -0.00204 2.07413 R28 2.07855 -0.00113 0.00000 -0.00373 -0.00364 2.07491 A1 2.04319 -0.00087 0.00000 0.00339 0.00346 2.04665 A2 2.12785 0.00179 0.00000 0.00212 0.00171 2.12956 A3 2.09911 -0.00089 0.00000 -0.00869 -0.00858 2.09053 A4 2.04317 -0.00088 0.00000 0.00347 0.00354 2.04671 A5 2.12792 0.00179 0.00000 0.00195 0.00154 2.12946 A6 2.09890 -0.00088 0.00000 -0.00867 -0.00855 2.09035 A7 2.01374 -0.00079 0.00000 0.00082 -0.00049 2.01325 A8 2.11768 0.00103 0.00000 -0.01121 -0.01242 2.10526 A9 2.11752 0.00075 0.00000 -0.01119 -0.01221 2.10531 A10 2.11776 0.00102 0.00000 -0.01104 -0.01222 2.10554 A11 2.11759 0.00075 0.00000 -0.01106 -0.01205 2.10554 A12 2.01364 -0.00078 0.00000 0.00083 -0.00044 2.01320 A13 2.11095 0.00137 0.00000 -0.01146 -0.01206 2.09889 A14 2.13854 0.00017 0.00000 0.00031 -0.00043 2.13811 A15 2.00210 -0.00035 0.00000 -0.00487 -0.00559 1.99651 A16 2.11077 0.00139 0.00000 -0.01150 -0.01209 2.09867 A17 2.13849 0.00018 0.00000 0.00042 -0.00032 2.13817 A18 2.00246 -0.00038 0.00000 -0.00488 -0.00560 1.99686 D1 0.00133 -0.00002 0.00000 -0.00010 -0.00010 0.00123 D2 2.96940 0.00007 0.00000 -0.02214 -0.02237 2.94703 D3 -2.96778 -0.00009 0.00000 0.02163 0.02186 -2.94592 D4 0.00029 0.00000 0.00000 -0.00041 -0.00041 -0.00012 D5 2.95973 -0.00253 0.00000 -0.01051 -0.01078 2.94895 D6 -0.46351 0.00265 0.00000 -0.08120 -0.08133 -0.54484 D7 -0.00397 -0.00261 0.00000 0.01070 0.01052 0.00655 D8 2.85598 0.00257 0.00000 -0.05999 -0.06003 2.79595 D9 -2.95909 0.00250 0.00000 0.01121 0.01148 -2.94761 D10 0.46355 -0.00266 0.00000 0.08177 0.08190 0.54545 D11 0.00356 0.00261 0.00000 -0.01030 -0.01012 -0.00657 D12 -2.85699 -0.00255 0.00000 0.06026 0.06029 -2.79669 D13 -0.00039 0.00001 0.00000 -0.00042 -0.00041 -0.00080 D14 2.85037 0.00400 0.00000 -0.08871 -0.08830 2.76207 D15 -2.85093 -0.00399 0.00000 0.08910 0.08869 -2.76224 D16 -0.00017 0.00000 0.00000 0.00081 0.00080 0.00063 Item Value Threshold Converged? Maximum Force 0.007810 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.069969 0.001800 NO RMS Displacement 0.024526 0.001200 NO Predicted change in Energy= 3.975452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003818 -0.004721 0.002689 2 6 0 -0.003789 -0.005074 1.420387 3 1 0 0.974711 -0.006623 -0.501619 4 1 0 0.974732 -0.006028 1.924719 5 6 0 -1.600930 2.175430 1.394585 6 1 0 -2.545604 2.138218 1.954332 7 1 0 -0.737808 2.559491 1.954070 8 6 0 -1.601115 2.176433 0.027771 9 1 0 -2.545764 2.139288 -0.532050 10 1 0 -0.738035 2.560708 -0.531598 11 6 0 -1.141184 0.221889 -0.722297 12 1 0 -1.081871 0.395427 -1.804492 13 1 0 -2.137356 -0.069248 -0.363651 14 6 0 -1.141134 0.221317 2.145387 15 1 0 -1.081512 0.395545 3.227410 16 1 0 -2.137225 -0.069992 1.786867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417698 0.000000 3 H 1.100840 2.156750 0.000000 4 H 2.156794 1.100843 2.426339 0.000000 5 C 3.039934 2.702984 3.871805 3.416700 0.000000 6 H 3.855096 3.367435 4.798401 4.122067 1.098685 7 H 3.304817 2.720404 3.943105 3.084728 1.097955 8 C 2.703594 3.041349 3.417728 3.872537 1.366815 9 H 3.368117 3.856415 4.123057 4.799166 2.146146 10 H 2.721390 3.306449 3.086355 3.944008 2.145509 11 C 1.367684 2.436447 2.139609 3.396432 2.916999 12 H 2.142013 3.423814 2.467518 4.277593 3.697557 13 H 2.165723 2.781910 3.115753 3.863384 2.901333 14 C 2.436336 1.367637 3.396380 2.139456 2.143285 15 H 3.423516 2.141802 4.277318 2.467064 2.607112 16 H 2.781902 2.165657 3.863332 3.115666 2.341670 6 7 8 9 10 6 H 0.000000 7 H 1.856231 0.000000 8 C 2.145963 2.145382 0.000000 9 H 2.486382 3.102590 1.098699 0.000000 10 H 3.102522 2.485668 1.097937 1.856200 0.000000 11 C 3.578973 3.576317 2.143451 2.384420 2.380961 12 H 4.394153 4.350671 2.607447 2.608283 2.535138 13 H 3.226859 3.773704 2.341763 2.252286 2.983786 14 C 2.384018 2.380405 2.918623 3.580540 3.577916 15 H 2.607911 2.534204 3.698546 4.395249 4.351557 16 H 2.251890 2.983371 2.903147 3.228808 3.775393 11 12 13 14 15 11 C 0.000000 12 H 1.097624 0.000000 13 H 1.098065 1.845533 0.000000 14 C 2.867684 3.954158 2.715172 0.000000 15 H 3.953973 5.031902 3.771812 1.097581 0.000000 16 H 2.715363 3.772034 2.150518 1.097996 1.845649 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 -1.239151 0.716396 -0.281196 2 6 0 -1.248166 -0.701273 -0.281230 3 1 0 -1.807448 1.224327 -1.075485 4 1 0 -1.821885 -1.201968 -1.076218 5 6 0 1.454652 -0.692082 -0.252715 6 1 0 1.971096 -1.255132 0.536823 7 1 0 1.260781 -1.250246 -1.178119 8 6 0 1.463973 0.674701 -0.252941 9 1 0 1.987337 1.231196 0.536707 10 1 0 1.277175 1.235368 -1.178265 11 6 0 -0.388134 1.436047 0.511541 12 1 0 -0.274955 2.517589 0.362425 13 1 0 -0.046883 1.075149 1.490850 14 6 0 -0.406248 -1.431580 0.511396 15 1 0 -0.305986 -2.514217 0.361299 16 1 0 -0.060778 -1.075325 1.490849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3201595 3.8850001 2.4427136 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0663806519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.726D+00 DiagD=T ESCF= 101.449055 Diff= 0.971D+02 RMSDP= 0.243D+00. It= 2 PL= 0.378D-01 DiagD=T ESCF= 19.941212 Diff=-0.815D+02 RMSDP= 0.454D-01. It= 3 PL= 0.213D-01 DiagD=F ESCF= 6.083506 Diff=-0.139D+02 RMSDP= 0.407D-01. It= 4 PL= 0.537D-02 DiagD=F ESCF= -0.518996 Diff=-0.660D+01 RMSDP= 0.667D-02. It= 5 PL= 0.402D-02 DiagD=F ESCF= 3.088868 Diff= 0.361D+01 RMSDP= 0.288D-02. It= 6 PL= 0.137D-02 DiagD=F ESCF= 3.041941 Diff=-0.469D-01 RMSDP= 0.150D-02. It= 7 PL= 0.363D-03 DiagD=F ESCF= 3.031937 Diff=-0.100D-01 RMSDP= 0.566D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 3.032619 Diff= 0.682D-03 RMSDP= 0.386D-03. 3-point extrapolation. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.031923 Diff=-0.696D-03 RMSDP= 0.696D-03. It= 10 PL= 0.506D-03 DiagD=F ESCF= 3.030967 Diff=-0.956D-03 RMSDP= 0.454D-03. It= 11 PL= 0.224D-03 DiagD=F ESCF= 3.032672 Diff= 0.170D-02 RMSDP= 0.397D-03. It= 12 PL= 0.117D-03 DiagD=F ESCF= 3.031952 Diff=-0.720D-03 RMSDP= 0.699D-03. It= 13 PL= 0.517D-04 DiagD=F ESCF= 3.030435 Diff=-0.152D-02 RMSDP= 0.119D-03. It= 14 PL= 0.289D-04 DiagD=F ESCF= 3.031212 Diff= 0.777D-03 RMSDP= 0.575D-04. It= 15 PL= 0.140D-04 DiagD=F ESCF= 3.031196 Diff=-0.161D-04 RMSDP= 0.807D-04. It= 16 PL= 0.105D-04 DiagD=F ESCF= 3.031174 Diff=-0.223D-04 RMSDP= 0.204D-04. 4-point extrapolation. It= 17 PL= 0.370D-05 DiagD=F ESCF= 3.031181 Diff= 0.767D-05 RMSDP= 0.124D-04. It= 18 PL= 0.523D-05 DiagD=F ESCF= 3.031181 Diff=-0.475D-06 RMSDP= 0.578D-04. It= 19 PL= 0.266D-05 DiagD=F ESCF= 3.031171 Diff=-0.965D-05 RMSDP= 0.675D-05. It= 20 PL= 0.594D-05 DiagD=F ESCF= 3.031180 Diff= 0.926D-05 RMSDP= 0.826D-05. It= 21 PL= 0.253D-05 DiagD=F ESCF= 3.031180 Diff=-0.302D-06 RMSDP= 0.113D-04. 3-point extrapolation. It= 22 PL= 0.989D-06 DiagD=F ESCF= 3.031180 Diff=-0.421D-06 RMSDP= 0.295D-05. It= 23 PL= 0.880D-06 DiagD=F ESCF= 3.031180 Diff= 0.186D-06 RMSDP= 0.149D-05. It= 24 PL= 0.354D-06 DiagD=F ESCF= 3.031180 Diff=-0.608D-07 RMSDP= 0.176D-05. It= 25 PL= 0.249D-06 DiagD=F ESCF= 3.031180 Diff=-0.111D-07 RMSDP= 0.549D-06. 4-point extrapolation. It= 26 PL= 0.114D-06 DiagD=F ESCF= 3.031180 Diff= 0.258D-08 RMSDP= 0.352D-06. It= 27 PL= 0.169D-06 DiagD=F ESCF= 3.031180 Diff=-0.113D-08 RMSDP= 0.144D-05. It= 28 PL= 0.786D-07 DiagD=F ESCF= 3.031180 Diff=-0.583D-08 RMSDP= 0.170D-06. It= 29 PL= 0.149D-06 DiagD=F ESCF= 3.031180 Diff= 0.615D-08 RMSDP= 0.207D-06. It= 30 PL= 0.673D-07 DiagD=F ESCF= 3.031180 Diff=-0.192D-09 RMSDP= 0.291D-06. It= 31 PL= 0.336D-07 DiagD=F ESCF= 3.031180 Diff=-0.279D-09 RMSDP= 0.726D-07. Energy= 0.111395986068 NIter= 32. Dipole moment= 0.198066 -0.001310 0.049436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736748 0.000037201 0.008903374 2 6 0.000771338 0.000162407 -0.008969277 3 1 0.000904507 -0.000475780 -0.000332590 4 1 0.000915245 -0.000521608 0.000321186 5 6 -0.003020051 0.013168892 -0.001674274 6 1 -0.000922471 -0.000112877 0.000672434 7 1 0.000935680 0.000662754 0.000724953 8 6 -0.002969711 0.012952569 0.001684331 9 1 -0.000910475 -0.000099621 -0.000650998 10 1 0.000937600 0.000665646 -0.000719436 11 6 0.002369339 -0.012635720 -0.003793332 12 1 0.000069854 0.000459078 -0.001200019 13 1 -0.001092309 -0.001031522 0.001526800 14 6 0.002364361 -0.012609982 0.003789066 15 1 0.000041741 0.000434872 0.001241692 16 1 -0.001131395 -0.001056311 -0.001523912 ------------------------------------------------------------------- Cartesian Forces: Max 0.013168892 RMS 0.004343571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007672957 RMS 0.001904719 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02773 0.00652 0.01884 0.01920 0.01966 Eigenvalues --- 0.02157 0.02254 0.02390 0.02429 0.02455 Eigenvalues --- 0.02471 0.02654 0.02658 0.02721 0.02730 Eigenvalues --- 0.04010 0.10060 0.13541 0.14666 0.14968 Eigenvalues --- 0.15167 0.15377 0.15845 0.15858 0.15945 Eigenvalues --- 0.15970 0.16160 0.20217 0.31480 0.31904 Eigenvalues --- 0.31976 0.32525 0.32926 0.33090 0.33432 Eigenvalues --- 0.33461 0.33661 0.33771 0.40759 0.49384 Eigenvalues --- 0.49704 0.520911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10774 0.00084 0.17964 -0.03028 -0.06432 R6 R7 R8 R9 R10 1 0.00086 0.17814 -0.03166 -0.06440 -0.00676 R11 R12 R13 R14 R15 1 -0.00573 -0.09247 0.39597 0.30381 0.06658 R16 R17 R18 R19 R20 1 0.11627 0.09686 -0.00678 -0.00589 0.39649 R21 R22 R23 R24 R25 1 0.30278 0.06747 0.11671 0.09886 -0.01417 R26 R27 R28 A1 A2 1 -0.00455 -0.01436 -0.00448 -0.04424 0.05852 A3 A4 A5 A6 A7 1 -0.01102 -0.04414 0.05816 -0.01092 0.00027 A8 A9 A10 A11 A12 1 0.04463 0.04063 0.04500 0.04103 0.00037 A13 A14 A15 A16 A17 1 0.04152 0.03172 0.00625 0.04154 0.03153 A18 D1 D2 D3 D4 1 0.00620 0.00090 0.01711 -0.01644 -0.00022 D5 D6 D7 D8 D9 1 -0.06202 0.21189 -0.07646 0.19745 0.06292 D10 D11 D12 D13 D14 1 -0.21076 0.07618 -0.19750 -0.00144 0.26564 D15 D16 1 -0.26464 0.00244 RFO step: Lambda0=2.620605574D-03 Lambda=-1.27524688D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.04049448 RMS(Int)= 0.00103743 Iteration 2 RMS(Cart)= 0.00110335 RMS(Int)= 0.00025555 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00025555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67906 -0.00767 0.00000 -0.04741 -0.04730 2.63176 R2 2.08029 0.00096 0.00000 0.00267 0.00267 2.08296 R3 5.10905 0.00298 0.00000 -0.02849 -0.02854 5.08052 R4 5.14268 0.00036 0.00000 0.02615 0.02620 5.16889 R5 2.58455 -0.00014 0.00000 0.01440 0.01445 2.59900 R6 2.08029 0.00096 0.00000 0.00271 0.00271 2.08300 R7 5.10790 0.00301 0.00000 -0.02372 -0.02375 5.08415 R8 5.14082 0.00044 0.00000 0.02991 0.02992 5.17074 R9 2.58446 -0.00007 0.00000 0.01470 0.01477 2.59923 R10 2.07621 0.00019 0.00000 0.00316 0.00311 2.07933 R11 2.07483 0.00034 0.00000 0.00303 0.00302 2.07785 R12 2.58291 0.00225 0.00000 0.02843 0.02832 2.61123 R13 4.05022 0.00389 0.00000 -0.08177 -0.08176 3.96846 R14 4.92673 0.00047 0.00000 -0.13298 -0.13315 4.79357 R15 4.42511 0.00334 0.00000 0.04706 0.04710 4.47221 R16 4.50514 0.00216 0.00000 -0.01074 -0.01064 4.49450 R17 4.49831 0.00206 0.00000 0.01183 0.01186 4.51017 R18 2.07624 0.00017 0.00000 0.00319 0.00315 2.07939 R19 2.07480 0.00037 0.00000 0.00320 0.00315 2.07795 R20 4.05054 0.00392 0.00000 -0.08647 -0.08651 3.96403 R21 4.92736 0.00050 0.00000 -0.13568 -0.13581 4.79155 R22 4.42529 0.00331 0.00000 0.04359 0.04355 4.46884 R23 4.50590 0.00216 0.00000 -0.01504 -0.01496 4.49094 R24 4.49936 0.00204 0.00000 0.00679 0.00685 4.50621 R25 2.07421 0.00096 0.00000 0.00427 0.00435 2.07856 R26 2.07504 0.00042 0.00000 0.00364 0.00366 2.07870 R27 2.07413 0.00102 0.00000 0.00450 0.00460 2.07873 R28 2.07491 0.00044 0.00000 0.00383 0.00381 2.07872 A1 2.04665 0.00020 0.00000 0.01893 0.01883 2.06547 A2 2.12956 -0.00031 0.00000 -0.03043 -0.03021 2.09935 A3 2.09053 0.00034 0.00000 0.01174 0.01164 2.10217 A4 2.04671 0.00016 0.00000 0.01869 0.01860 2.06531 A5 2.12946 -0.00025 0.00000 -0.02977 -0.02954 2.09992 A6 2.09035 0.00033 0.00000 0.01196 0.01184 2.10219 A7 2.01325 -0.00074 0.00000 -0.00467 -0.00526 2.00799 A8 2.10526 0.00112 0.00000 -0.00829 -0.00877 2.09649 A9 2.10531 0.00083 0.00000 -0.00649 -0.00702 2.09829 A10 2.10554 0.00109 0.00000 -0.00956 -0.01020 2.09534 A11 2.10554 0.00082 0.00000 -0.00756 -0.00822 2.09732 A12 2.01320 -0.00073 0.00000 -0.00499 -0.00576 2.00744 A13 2.09889 0.00101 0.00000 -0.00193 -0.00240 2.09649 A14 2.13811 -0.00099 0.00000 -0.01631 -0.01673 2.12138 A15 1.99651 0.00076 0.00000 0.00274 0.00230 1.99881 A16 2.09867 0.00103 0.00000 -0.00128 -0.00176 2.09691 A17 2.13817 -0.00098 0.00000 -0.01637 -0.01674 2.12143 A18 1.99686 0.00073 0.00000 0.00253 0.00211 1.99897 D1 0.00123 -0.00004 0.00000 -0.00234 -0.00237 -0.00114 D2 2.94703 0.00139 0.00000 0.00437 0.00439 2.95142 D3 -2.94592 -0.00141 0.00000 -0.00527 -0.00536 -2.95129 D4 -0.00012 0.00002 0.00000 0.00145 0.00140 0.00128 D5 2.94895 0.00022 0.00000 -0.00945 -0.00938 2.93956 D6 -0.54484 0.00309 0.00000 -0.06198 -0.06190 -0.60674 D7 0.00655 -0.00117 0.00000 -0.01306 -0.01308 -0.00653 D8 2.79595 0.00170 0.00000 -0.06559 -0.06560 2.73036 D9 -2.94761 -0.00030 0.00000 0.00673 0.00664 -2.94097 D10 0.54545 -0.00314 0.00000 0.05809 0.05797 0.60342 D11 -0.00657 0.00115 0.00000 0.01418 0.01415 0.00758 D12 -2.79669 -0.00169 0.00000 0.06555 0.06548 -2.73122 D13 -0.00080 0.00004 0.00000 0.00364 0.00360 0.00280 D14 2.76207 0.00352 0.00000 -0.06574 -0.06535 2.69672 D15 -2.76224 -0.00355 0.00000 0.06447 0.06412 -2.69812 D16 0.00063 -0.00007 0.00000 -0.00491 -0.00483 -0.00419 Item Value Threshold Converged? Maximum Force 0.007673 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.115894 0.001800 NO RMS Displacement 0.039980 0.001200 NO Predicted change in Energy= 7.239882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010382 -0.002213 0.014696 2 6 0 0.010135 -0.001562 1.407366 3 1 0 0.980574 -0.008380 -0.508421 4 1 0 0.980241 -0.008351 1.930681 5 6 0 -1.587932 2.162812 1.402970 6 1 0 -2.539751 2.158148 1.955011 7 1 0 -0.731216 2.574631 1.955652 8 6 0 -1.587737 2.159723 0.021171 9 1 0 -2.540079 2.155254 -0.530040 10 1 0 -0.732072 2.572913 -0.532222 11 6 0 -1.154044 0.230566 -0.679181 12 1 0 -1.122863 0.418553 -1.762474 13 1 0 -2.127129 -0.119617 -0.304379 14 6 0 -1.154552 0.230317 2.101343 15 1 0 -1.123981 0.417985 3.184801 16 1 0 -2.127678 -0.118719 1.725539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392670 0.000000 3 H 1.102253 2.147566 0.000000 4 H 2.147478 1.102275 2.439102 0.000000 5 C 3.028076 2.690419 3.868425 3.404106 0.000000 6 H 3.864604 3.386175 4.811968 4.133359 1.100333 7 H 3.310197 2.736236 3.959018 3.098629 1.099551 8 C 2.688493 3.024216 3.402552 3.865396 1.381803 9 H 3.384709 3.861216 4.132405 4.809260 2.154802 10 H 2.735257 3.307687 3.097869 3.957376 2.155376 11 C 1.375332 2.400598 2.154726 3.379886 2.873532 12 H 2.149330 3.392353 2.485833 4.271379 3.644004 13 H 2.164381 2.740786 3.116380 3.829311 2.900907 14 C 2.401091 1.375452 3.380327 2.154862 2.100019 15 H 3.393068 2.149771 4.272099 2.486429 2.536650 16 H 2.740776 2.164533 3.829357 3.116636 2.366593 6 7 8 9 10 6 H 0.000000 7 H 1.855871 0.000000 8 C 2.155475 2.155920 0.000000 9 H 2.485053 3.102664 1.100368 0.000000 10 H 3.102590 2.487874 1.099606 1.855623 0.000000 11 C 3.546086 3.551868 2.097673 2.376502 2.384585 12 H 4.342057 4.315844 2.535581 2.558031 2.511474 13 H 3.234705 3.783555 2.364809 2.323034 3.041022 14 C 2.378386 2.386681 2.870082 3.542491 3.549917 15 H 2.558311 2.513204 3.641054 4.338603 4.314344 16 H 2.325207 3.042563 2.896153 3.229344 3.780222 11 12 13 14 15 11 C 0.000000 12 H 1.099925 0.000000 13 H 1.100000 1.850464 0.000000 14 C 2.780524 3.868529 2.618370 0.000000 15 H 3.868641 4.947274 3.670109 1.100015 0.000000 16 H 2.617755 3.669406 2.029918 1.100013 1.850649 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 1.254219 -0.685626 -0.289497 2 6 0 1.241283 0.706984 -0.289394 3 1 0 1.830591 -1.203528 -1.073419 4 1 0 1.808894 1.235477 -1.072671 5 6 0 -1.448792 0.678892 -0.256808 6 1 0 -2.005896 1.225891 0.518537 7 1 0 -1.287413 1.233206 -1.192599 8 6 0 -1.434003 -0.702831 -0.255442 9 1 0 -1.981855 -1.259045 0.519989 10 1 0 -1.264610 -1.254563 -1.191406 11 6 0 0.391184 -1.387294 0.519434 12 1 0 0.266372 -2.471700 0.384086 13 1 0 0.103634 -1.015212 1.513854 14 6 0 0.366603 1.393121 0.520557 15 1 0 0.222613 2.475380 0.386331 16 1 0 0.084710 1.014618 1.514187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420037 3.9039849 2.5028857 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.6811926357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.728D+00 DiagD=T ESCF= 101.357569 Diff= 0.970D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 20.039216 Diff=-0.813D+02 RMSDP= 0.456D-01. It= 3 PL= 0.234D-01 DiagD=F ESCF= 6.012784 Diff=-0.140D+02 RMSDP= 0.411D-01. It= 4 PL= 0.601D-02 DiagD=F ESCF= -0.676813 Diff=-0.669D+01 RMSDP= 0.664D-02. It= 5 PL= 0.426D-02 DiagD=F ESCF= 3.109834 Diff= 0.379D+01 RMSDP= 0.301D-02. It= 6 PL= 0.152D-02 DiagD=F ESCF= 3.058084 Diff=-0.517D-01 RMSDP= 0.140D-02. It= 7 PL= 0.428D-03 DiagD=F ESCF= 3.049221 Diff=-0.886D-02 RMSDP= 0.379D-03. It= 8 PL= 0.142D-03 DiagD=F ESCF= 3.051060 Diff= 0.184D-02 RMSDP= 0.254D-03. It= 9 PL= 0.840D-04 DiagD=F ESCF= 3.050756 Diff=-0.304D-03 RMSDP= 0.418D-03. It= 10 PL= 0.463D-04 DiagD=F ESCF= 3.050181 Diff=-0.575D-03 RMSDP= 0.936D-04. It= 11 PL= 0.252D-04 DiagD=F ESCF= 3.050424 Diff= 0.243D-03 RMSDP= 0.554D-04. 3-point extrapolation. It= 12 PL= 0.147D-04 DiagD=F ESCF= 3.050410 Diff=-0.148D-04 RMSDP= 0.989D-04. It= 13 PL= 0.551D-04 DiagD=F ESCF= 3.050390 Diff=-0.200D-04 RMSDP= 0.664D-04. It= 14 PL= 0.240D-04 DiagD=F ESCF= 3.050425 Diff= 0.357D-04 RMSDP= 0.568D-04. It= 15 PL= 0.154D-04 DiagD=F ESCF= 3.050410 Diff=-0.151D-04 RMSDP= 0.123D-03. It= 16 PL= 0.115D-04 DiagD=F ESCF= 3.050365 Diff=-0.454D-04 RMSDP= 0.158D-04. 4-point extrapolation. It= 17 PL= 0.495D-05 DiagD=F ESCF= 3.050392 Diff= 0.274D-04 RMSDP= 0.707D-05. It= 18 PL= 0.161D-05 DiagD=F ESCF= 3.050395 Diff= 0.224D-05 RMSDP= 0.731D-05. It= 19 PL= 0.138D-05 DiagD=F ESCF= 3.050392 Diff=-0.267D-05 RMSDP= 0.351D-05. It= 20 PL= 0.844D-06 DiagD=F ESCF= 3.050392 Diff=-0.258D-07 RMSDP= 0.252D-05. 3-point extrapolation. It= 21 PL= 0.643D-06 DiagD=F ESCF= 3.050392 Diff=-0.306D-07 RMSDP= 0.634D-05. It= 22 PL= 0.270D-05 DiagD=F ESCF= 3.050392 Diff=-0.167D-07 RMSDP= 0.269D-05. It= 23 PL= 0.996D-06 DiagD=F ESCF= 3.050392 Diff= 0.334D-07 RMSDP= 0.227D-05. It= 24 PL= 0.575D-06 DiagD=F ESCF= 3.050392 Diff=-0.241D-07 RMSDP= 0.491D-05. It= 25 PL= 0.430D-06 DiagD=F ESCF= 3.050392 Diff=-0.727D-07 RMSDP= 0.629D-06. 4-point extrapolation. It= 26 PL= 0.206D-06 DiagD=F ESCF= 3.050392 Diff= 0.438D-07 RMSDP= 0.282D-06. It= 27 PL= 0.664D-07 DiagD=F ESCF= 3.050392 Diff= 0.349D-08 RMSDP= 0.294D-06. It= 28 PL= 0.601D-07 DiagD=F ESCF= 3.050392 Diff=-0.419D-08 RMSDP= 0.138D-06. It= 29 PL= 0.351D-07 DiagD=F ESCF= 3.050392 Diff=-0.222D-10 RMSDP= 0.990D-07. Energy= 0.112102028781 NIter= 30. Dipole moment= -0.227558 -0.002157 0.045156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010059038 -0.001952232 0.001255041 2 6 0.009912520 -0.002171973 -0.000990590 3 1 -0.000690275 -0.000672381 -0.000747329 4 1 -0.000711055 -0.000622809 0.000756707 5 6 0.000196803 -0.002647198 0.005530337 6 1 -0.000481214 0.000829209 -0.000288765 7 1 0.000106574 0.001250987 -0.000328259 8 6 -0.000008984 -0.001842548 -0.005623342 9 1 -0.000525009 0.000798356 0.000238012 10 1 0.000158593 0.001205463 0.000294352 11 6 -0.008574136 0.005336513 -0.009619084 12 1 0.000130001 -0.001341687 -0.000317298 13 1 -0.000701100 -0.001148802 -0.000396325 14 6 -0.008368496 0.005469160 0.009601771 15 1 0.000157303 -0.001385091 0.000221146 16 1 -0.000660562 -0.001104966 0.000413627 ------------------------------------------------------------------- Cartesian Forces: Max 0.010059038 RMS 0.003779646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012462374 RMS 0.002935587 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06522 0.00673 0.01853 0.01925 0.01966 Eigenvalues --- 0.02257 0.02327 0.02392 0.02437 0.02476 Eigenvalues --- 0.02615 0.02685 0.02765 0.02816 0.02996 Eigenvalues --- 0.04028 0.10644 0.13635 0.14642 0.14891 Eigenvalues --- 0.15177 0.15413 0.15838 0.15840 0.15899 Eigenvalues --- 0.15945 0.16267 0.20326 0.31221 0.31581 Eigenvalues --- 0.31798 0.32552 0.32878 0.32938 0.33432 Eigenvalues --- 0.33463 0.33626 0.33771 0.41080 0.49202 Eigenvalues --- 0.49805 0.521551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04239 0.00294 0.17864 -0.06443 -0.12934 R6 R7 R8 R9 R10 1 0.00304 0.17903 -0.06152 -0.12807 -0.00964 R11 R12 R13 R14 R15 1 -0.01034 -0.11752 0.37723 0.22368 0.05736 R16 R17 R18 R19 R20 1 0.10297 0.09132 -0.00988 -0.00987 0.38229 R21 R22 R23 R24 R25 1 0.23251 0.05640 0.10364 0.09099 -0.00638 R26 R27 R28 A1 A2 1 -0.01385 -0.00515 -0.01379 -0.02789 0.00452 A3 A4 A5 A6 A7 1 0.02561 -0.02879 0.00632 0.02486 -0.00158 A8 A9 A10 A11 A12 1 0.05666 0.06169 0.05651 0.06137 -0.00104 A13 A14 A15 A16 A17 1 0.04247 0.03635 0.01551 0.04161 0.03615 A18 D1 D2 D3 D4 1 0.01536 -0.00023 0.01660 -0.01611 0.00072 D5 D6 D7 D8 D9 1 -0.03250 0.24554 -0.04277 0.23527 0.02914 D10 D11 D12 D13 D14 1 -0.24676 0.04044 -0.23545 0.00145 0.29885 D15 D16 1 -0.30127 -0.00388 RFO step: Lambda0=6.090956184D-04 Lambda=-1.54907470D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02846949 RMS(Int)= 0.00030023 Iteration 2 RMS(Cart)= 0.00043832 RMS(Int)= 0.00004706 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63176 0.00791 0.00000 0.02530 0.02532 2.65709 R2 2.08296 -0.00025 0.00000 -0.00007 -0.00007 2.08288 R3 5.08052 0.00011 0.00000 0.02634 0.02627 5.10679 R4 5.16889 0.00041 0.00000 0.02243 0.02247 5.19135 R5 2.59900 0.01246 0.00000 0.00807 0.00811 2.60711 R6 2.08300 -0.00026 0.00000 -0.00010 -0.00010 2.08290 R7 5.08415 -0.00002 0.00000 0.02274 0.02263 5.10679 R8 5.17074 0.00018 0.00000 0.01870 0.01870 5.18944 R9 2.59923 0.01219 0.00000 0.00771 0.00778 2.60701 R10 2.07933 0.00073 0.00000 0.00014 0.00009 2.07942 R11 2.07785 0.00087 0.00000 0.00063 0.00061 2.07846 R12 2.61123 0.00700 0.00000 -0.00410 -0.00412 2.60711 R13 3.96846 -0.00089 0.00000 0.04781 0.04787 4.01633 R14 4.79357 0.00371 0.00000 0.07891 0.07884 4.87242 R15 4.47221 -0.00042 0.00000 0.00752 0.00749 4.47970 R16 4.49450 -0.00099 0.00000 0.02215 0.02224 4.51674 R17 4.51017 -0.00110 0.00000 0.01482 0.01485 4.52502 R18 2.07939 0.00077 0.00000 0.00013 0.00011 2.07950 R19 2.07795 0.00079 0.00000 0.00046 0.00042 2.07838 R20 3.96403 -0.00099 0.00000 0.04865 0.04867 4.01269 R21 4.79155 0.00353 0.00000 0.07426 0.07423 4.86579 R22 4.46884 -0.00028 0.00000 0.01049 0.01040 4.47924 R23 4.49094 -0.00094 0.00000 0.02471 0.02476 4.51569 R24 4.50621 -0.00097 0.00000 0.01893 0.01899 4.52520 R25 2.07856 -0.00196 0.00000 -0.00228 -0.00227 2.07629 R26 2.07870 0.00098 0.00000 0.00217 0.00221 2.08091 R27 2.07873 -0.00216 0.00000 -0.00262 -0.00258 2.07615 R28 2.07872 0.00099 0.00000 0.00220 0.00221 2.08094 A1 2.06547 -0.00078 0.00000 -0.00891 -0.00897 2.05651 A2 2.09935 0.00315 0.00000 0.02291 0.02288 2.12223 A3 2.10217 -0.00240 0.00000 -0.01117 -0.01122 2.09096 A4 2.06531 -0.00068 0.00000 -0.00871 -0.00873 2.05657 A5 2.09992 0.00294 0.00000 0.02220 0.02217 2.12208 A6 2.10219 -0.00233 0.00000 -0.01110 -0.01114 2.09105 A7 2.00799 0.00085 0.00000 0.00064 0.00062 2.00861 A8 2.09649 -0.00094 0.00000 0.00235 0.00239 2.09889 A9 2.09829 -0.00130 0.00000 -0.00048 -0.00048 2.09781 A10 2.09534 -0.00087 0.00000 0.00353 0.00352 2.09886 A11 2.09732 -0.00124 0.00000 0.00071 0.00071 2.09803 A12 2.00744 0.00086 0.00000 0.00132 0.00128 2.00872 A13 2.09649 0.00078 0.00000 0.00378 0.00375 2.10024 A14 2.12138 -0.00018 0.00000 0.00114 0.00110 2.12247 A15 1.99881 -0.00049 0.00000 -0.00106 -0.00108 1.99773 A16 2.09691 0.00080 0.00000 0.00369 0.00364 2.10056 A17 2.12143 -0.00019 0.00000 0.00101 0.00099 2.12242 A18 1.99897 -0.00049 0.00000 -0.00112 -0.00113 1.99784 D1 -0.00114 0.00008 0.00000 0.00118 0.00116 0.00001 D2 2.95142 -0.00056 0.00000 0.01411 0.01409 2.96551 D3 -2.95129 0.00058 0.00000 -0.01407 -0.01411 -2.96540 D4 0.00128 -0.00006 0.00000 -0.00113 -0.00118 0.00010 D5 2.93956 -0.00148 0.00000 -0.00146 -0.00145 2.93811 D6 -0.60674 -0.00127 0.00000 0.00955 0.00948 -0.59726 D7 -0.00653 -0.00117 0.00000 -0.01738 -0.01737 -0.02390 D8 2.73036 -0.00095 0.00000 -0.00637 -0.00644 2.72392 D9 -2.94097 0.00166 0.00000 0.00378 0.00375 -2.93722 D10 0.60342 0.00143 0.00000 -0.00647 -0.00643 0.59699 D11 0.00758 0.00121 0.00000 0.01735 0.01729 0.02487 D12 -2.73122 0.00098 0.00000 0.00711 0.00711 -2.72411 D13 0.00280 -0.00014 0.00000 -0.00287 -0.00287 -0.00007 D14 2.69672 -0.00311 0.00000 0.01161 0.01175 2.70847 D15 -2.69812 0.00325 0.00000 -0.00956 -0.00966 -2.70777 D16 -0.00419 0.00028 0.00000 0.00493 0.00496 0.00076 Item Value Threshold Converged? Maximum Force 0.012462 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.102459 0.001800 NO RMS Displacement 0.028747 0.001200 NO Predicted change in Energy=-4.778006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005587 -0.004179 0.008847 2 6 0 0.006079 -0.004895 1.414916 3 1 0 0.979857 -0.027541 -0.506060 4 1 0 0.980683 -0.028766 1.929186 5 6 0 -1.598552 2.169474 1.400028 6 1 0 -2.549031 2.154401 1.954289 7 1 0 -0.742334 2.581754 1.953778 8 6 0 -1.598274 2.170779 0.020406 9 1 0 -2.548579 2.156689 -0.534265 10 1 0 -0.741663 2.583383 -0.532405 11 6 0 -1.146270 0.230130 -0.713430 12 1 0 -1.094869 0.415709 -1.795148 13 1 0 -2.131030 -0.108154 -0.355117 14 6 0 -1.145357 0.228579 2.138033 15 1 0 -1.093647 0.413947 3.219696 16 1 0 -2.130302 -0.109251 1.779758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406070 0.000000 3 H 1.102215 2.153813 0.000000 4 H 2.153861 1.102223 2.435246 0.000000 5 C 3.038653 2.702395 3.886932 3.429973 0.000000 6 H 3.869145 3.388520 4.823613 4.150388 1.100383 7 H 3.321023 2.746133 3.978086 3.127971 1.099874 8 C 2.702396 3.041737 3.428781 3.890045 1.379622 9 H 3.389407 3.872728 4.149881 4.827058 2.155041 10 H 2.747146 3.324208 3.127499 3.981108 2.154037 11 C 1.379623 2.431667 2.151700 3.402113 2.903845 12 H 2.154462 3.419577 2.482480 4.286739 3.679475 13 H 2.169888 2.776853 3.115590 3.860971 2.924322 14 C 2.431518 1.379569 3.401964 2.151717 2.125350 15 H 3.419459 2.154543 4.286676 2.482792 2.578371 16 H 2.776542 2.169820 3.860664 3.115611 2.370557 6 7 8 9 10 6 H 0.000000 7 H 1.856551 0.000000 8 C 2.155019 2.153941 0.000000 9 H 2.488555 3.103797 1.100426 0.000000 10 H 3.103909 2.486184 1.099830 1.856614 0.000000 11 C 3.575931 3.578728 2.123427 2.389602 2.394634 12 H 4.381314 4.344016 2.574864 2.595016 2.533393 13 H 3.259945 3.807240 2.370313 2.309969 3.034163 14 C 2.390158 2.394537 2.908886 3.581594 3.583198 15 H 2.597803 2.534829 3.684639 4.387049 4.348403 16 H 2.308662 3.032861 2.928636 3.265600 3.811128 11 12 13 14 15 11 C 0.000000 12 H 1.098724 0.000000 13 H 1.101171 1.849798 0.000000 14 C 2.851463 3.937953 2.701987 0.000000 15 H 3.937771 5.014845 3.758729 1.098650 0.000000 16 H 2.701756 3.758677 2.134875 1.101184 1.849814 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 -1.235088 0.725965 -0.285389 2 6 0 -1.262263 -0.679842 -0.286016 3 1 0 -1.812913 1.252132 -1.062656 4 1 0 -1.859952 -1.182659 -1.063729 5 6 0 1.439683 -0.715528 -0.251993 6 1 0 1.971685 -1.280200 0.528367 7 1 0 1.264442 -1.265666 -1.188135 8 6 0 1.466392 0.663836 -0.252347 9 1 0 2.019838 1.207889 0.527808 10 1 0 1.311888 1.220065 -1.188489 11 6 0 -0.359225 1.431612 0.513540 12 1 0 -0.218309 2.510951 0.363990 13 1 0 -0.065967 1.067290 1.510459 14 6 0 -0.414368 -1.419318 0.512394 15 1 0 -0.314279 -2.502975 0.361724 16 1 0 -0.107226 -1.067186 1.509527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3366028 3.8774259 2.4494951 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9196265811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.728D+00 DiagD=T ESCF= 100.703891 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.411D-01 DiagD=T ESCF= 19.737433 Diff=-0.810D+02 RMSDP= 0.453D-01. It= 3 PL= 0.228D-01 DiagD=F ESCF= 5.984888 Diff=-0.138D+02 RMSDP= 0.420D-01. It= 4 PL= 0.586D-02 DiagD=F ESCF= -0.861810 Diff=-0.685D+01 RMSDP= 0.716D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.115967 Diff= 0.398D+01 RMSDP= 0.331D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.054015 Diff=-0.620D-01 RMSDP= 0.181D-02. It= 7 PL= 0.464D-03 DiagD=F ESCF= 3.039839 Diff=-0.142D-01 RMSDP= 0.619D-03. It= 8 PL= 0.172D-03 DiagD=F ESCF= 3.041864 Diff= 0.202D-02 RMSDP= 0.422D-03. It= 9 PL= 0.125D-03 DiagD=F ESCF= 3.041036 Diff=-0.828D-03 RMSDP= 0.780D-03. It= 10 PL= 0.762D-04 DiagD=F ESCF= 3.039133 Diff=-0.190D-02 RMSDP= 0.142D-03. It= 11 PL= 0.283D-04 DiagD=F ESCF= 3.040099 Diff= 0.966D-03 RMSDP= 0.739D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 3.040073 Diff=-0.263D-04 RMSDP= 0.112D-03. It= 13 PL= 0.151D-04 DiagD=F ESCF= 3.040031 Diff=-0.425D-04 RMSDP= 0.285D-04. 4-point extrapolation. It= 14 PL= 0.562D-05 DiagD=F ESCF= 3.040046 Diff= 0.153D-04 RMSDP= 0.178D-04. It= 15 PL= 0.757D-05 DiagD=F ESCF= 3.040045 Diff=-0.480D-06 RMSDP= 0.738D-04. It= 16 PL= 0.330D-05 DiagD=F ESCF= 3.040028 Diff=-0.169D-04 RMSDP= 0.552D-05. It= 17 PL= 0.753D-05 DiagD=F ESCF= 3.040043 Diff= 0.148D-04 RMSDP= 0.810D-05. It= 18 PL= 0.277D-05 DiagD=F ESCF= 3.040043 Diff=-0.289D-06 RMSDP= 0.103D-04. 3-point extrapolation. It= 19 PL= 0.117D-05 DiagD=F ESCF= 3.040043 Diff=-0.367D-06 RMSDP= 0.327D-05. It= 20 PL= 0.115D-05 DiagD=F ESCF= 3.040043 Diff= 0.120D-06 RMSDP= 0.177D-05. It= 21 PL= 0.430D-06 DiagD=F ESCF= 3.040043 Diff=-0.566D-07 RMSDP= 0.197D-05. It= 22 PL= 0.316D-06 DiagD=F ESCF= 3.040043 Diff=-0.145D-07 RMSDP= 0.744D-06. 4-point extrapolation. It= 23 PL= 0.162D-06 DiagD=F ESCF= 3.040043 Diff= 0.184D-08 RMSDP= 0.510D-06. It= 24 PL= 0.305D-06 DiagD=F ESCF= 3.040043 Diff=-0.379D-08 RMSDP= 0.205D-05. It= 25 PL= 0.114D-06 DiagD=F ESCF= 3.040043 Diff=-0.114D-07 RMSDP= 0.216D-06. It= 26 PL= 0.231D-06 DiagD=F ESCF= 3.040043 Diff= 0.132D-07 RMSDP= 0.280D-06. It= 27 PL= 0.916D-07 DiagD=F ESCF= 3.040043 Diff=-0.358D-09 RMSDP= 0.383D-06. It= 28 PL= 0.465D-07 DiagD=F ESCF= 3.040043 Diff=-0.492D-09 RMSDP= 0.111D-06. It= 29 PL= 0.329D-07 DiagD=F ESCF= 3.040043 Diff= 0.143D-09 RMSDP= 0.683D-07. Energy= 0.111721696231 NIter= 30. Dipole moment= 0.210066 -0.003785 0.051437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019321 -0.000577898 0.005417664 2 6 -0.001083924 -0.000529465 -0.005419824 3 1 -0.000385812 0.000293581 -0.000050605 4 1 -0.000387996 0.000303957 0.000046047 5 6 -0.000984247 0.003636955 -0.000558620 6 1 -0.000019546 -0.000220583 -0.000309893 7 1 0.000040665 0.000059571 -0.000251178 8 6 -0.000959746 0.003299980 0.000737870 9 1 -0.000002914 -0.000203208 0.000311590 10 1 0.000055361 0.000091726 0.000243663 11 6 0.001300133 -0.002954665 0.001108522 12 1 0.000534995 -0.000420645 -0.000153979 13 1 0.000545250 0.000271751 0.000685398 14 6 0.001277047 -0.002966695 -0.001296437 15 1 0.000533961 -0.000364505 0.000154634 16 1 0.000556095 0.000280143 -0.000664853 ------------------------------------------------------------------- Cartesian Forces: Max 0.005419824 RMS 0.001552446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007084879 RMS 0.001228959 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.07168 0.00672 0.00847 0.01925 0.01966 Eigenvalues --- 0.02202 0.02256 0.02390 0.02407 0.02472 Eigenvalues --- 0.02518 0.02678 0.02745 0.02801 0.03157 Eigenvalues --- 0.04044 0.11880 0.13703 0.14631 0.14906 Eigenvalues --- 0.15155 0.15410 0.15796 0.15865 0.15921 Eigenvalues --- 0.16025 0.16672 0.20262 0.31335 0.31731 Eigenvalues --- 0.31834 0.32545 0.32883 0.32998 0.33432 Eigenvalues --- 0.33466 0.33689 0.33770 0.42903 0.49347 Eigenvalues --- 0.50944 0.550171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.02954 0.00096 0.20880 0.01255 -0.12415 R6 R7 R8 R9 R10 1 0.00099 0.20270 0.00918 -0.12343 -0.01104 R11 R12 R13 R14 R15 1 -0.01175 -0.11638 0.38629 0.29419 0.08167 R16 R17 R18 R19 R20 1 0.13659 0.12097 -0.01130 -0.01108 0.39474 R21 R22 R23 R24 R25 1 0.29569 0.08648 0.14294 0.12827 -0.00588 R26 R27 R28 A1 A2 1 -0.01382 -0.00431 -0.01409 -0.02663 0.02308 A3 A4 A5 A6 A7 1 0.01136 -0.02752 0.02464 0.01023 -0.00324 A8 A9 A10 A11 A12 1 0.04835 0.05258 0.04965 0.05336 -0.00245 A13 A14 A15 A16 A17 1 0.03199 0.02581 0.01579 0.02998 0.02602 A18 D1 D2 D3 D4 1 0.01561 0.00130 0.04971 -0.05017 -0.00176 D5 D6 D7 D8 D9 1 -0.01421 0.21070 -0.06297 0.16195 0.01343 D10 D11 D12 D13 D14 1 -0.20618 0.05909 -0.16052 -0.00372 0.26208 D15 D16 1 -0.26119 0.00462 RFO step: Lambda0=1.319562657D-04 Lambda=-3.39752566D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01768886 RMS(Int)= 0.00022849 Iteration 2 RMS(Cart)= 0.00020051 RMS(Int)= 0.00013655 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65709 -0.00708 0.00000 -0.02562 -0.02559 2.63149 R2 2.08288 -0.00032 0.00000 -0.00163 -0.00163 2.08126 R3 5.10679 0.00093 0.00000 0.01895 0.01894 5.12573 R4 5.19135 0.00028 0.00000 0.05152 0.05159 5.24295 R5 2.60711 -0.00280 0.00000 0.00262 0.00260 2.60971 R6 2.08290 -0.00033 0.00000 -0.00169 -0.00169 2.08121 R7 5.10679 0.00097 0.00000 0.01879 0.01880 5.12558 R8 5.18944 0.00041 0.00000 0.05352 0.05357 5.24301 R9 2.60701 -0.00285 0.00000 0.00217 0.00216 2.60917 R10 2.07942 -0.00053 0.00000 -0.00064 -0.00064 2.07879 R11 2.07846 -0.00054 0.00000 -0.00087 -0.00085 2.07761 R12 2.60711 -0.00122 0.00000 0.00673 0.00670 2.61381 R13 4.01633 0.00066 0.00000 -0.02323 -0.02327 3.99306 R14 4.87242 -0.00067 0.00000 -0.00356 -0.00357 4.86885 R15 4.47970 0.00060 0.00000 0.00777 0.00785 4.48755 R16 4.51674 0.00086 0.00000 0.00782 0.00782 4.52456 R17 4.52502 0.00079 0.00000 0.01911 0.01903 4.54405 R18 2.07950 -0.00053 0.00000 -0.00061 -0.00061 2.07890 R19 2.07838 -0.00044 0.00000 -0.00058 -0.00055 2.07782 R20 4.01269 0.00077 0.00000 -0.01854 -0.01858 3.99412 R21 4.86579 -0.00048 0.00000 0.00418 0.00418 4.86997 R22 4.47924 0.00056 0.00000 0.00914 0.00921 4.48845 R23 4.51569 0.00083 0.00000 0.00995 0.00994 4.52563 R24 4.52520 0.00072 0.00000 0.01912 0.01904 4.54424 R25 2.07629 0.00039 0.00000 0.00004 0.00004 2.07633 R26 2.08091 -0.00060 0.00000 -0.00071 -0.00074 2.08017 R27 2.07615 0.00051 0.00000 0.00023 0.00023 2.07638 R28 2.08094 -0.00063 0.00000 -0.00106 -0.00109 2.07984 A1 2.05651 0.00078 0.00000 0.01093 0.01090 2.06741 A2 2.12223 -0.00082 0.00000 -0.00926 -0.00924 2.11299 A3 2.09096 0.00011 0.00000 0.00018 0.00014 2.09109 A4 2.05657 0.00074 0.00000 0.01094 0.01092 2.06749 A5 2.12208 -0.00071 0.00000 -0.00910 -0.00907 2.11301 A6 2.09105 0.00006 0.00000 -0.00019 -0.00023 2.09082 A7 2.00861 0.00019 0.00000 0.00139 0.00127 2.00987 A8 2.09889 0.00024 0.00000 -0.00667 -0.00678 2.09210 A9 2.09781 0.00018 0.00000 -0.00553 -0.00571 2.09210 A10 2.09886 0.00022 0.00000 -0.00644 -0.00656 2.09230 A11 2.09803 0.00012 0.00000 -0.00582 -0.00601 2.09202 A12 2.00872 0.00019 0.00000 0.00115 0.00102 2.00973 A13 2.10024 -0.00058 0.00000 -0.00836 -0.00873 2.09151 A14 2.12247 -0.00042 0.00000 -0.01036 -0.01070 2.11177 A15 1.99773 0.00090 0.00000 0.00258 0.00218 1.99991 A16 2.10056 -0.00065 0.00000 -0.00939 -0.00979 2.09077 A17 2.12242 -0.00037 0.00000 -0.00988 -0.01024 2.11218 A18 1.99784 0.00091 0.00000 0.00262 0.00220 2.00004 D1 0.00001 -0.00002 0.00000 0.00042 0.00042 0.00043 D2 2.96551 0.00050 0.00000 0.01119 0.01124 2.97676 D3 -2.96540 -0.00050 0.00000 -0.01166 -0.01173 -2.97712 D4 0.00010 0.00002 0.00000 -0.00089 -0.00090 -0.00080 D5 2.93811 0.00110 0.00000 0.02271 0.02265 2.96075 D6 -0.59726 0.00102 0.00000 -0.02528 -0.02516 -0.62242 D7 -0.02390 0.00055 0.00000 0.00936 0.00929 -0.01460 D8 2.72392 0.00046 0.00000 -0.03863 -0.03851 2.68541 D9 -2.93722 -0.00121 0.00000 -0.02315 -0.02309 -2.96030 D10 0.59699 -0.00107 0.00000 0.02652 0.02639 0.62338 D11 0.02487 -0.00061 0.00000 -0.01111 -0.01104 0.01384 D12 -2.72411 -0.00047 0.00000 0.03857 0.03844 -2.68567 D13 -0.00007 0.00008 0.00000 0.00002 0.00002 -0.00005 D14 2.70847 0.00151 0.00000 -0.02913 -0.02909 2.67938 D15 -2.70777 -0.00159 0.00000 0.02824 0.02820 -2.67957 D16 0.00076 -0.00015 0.00000 -0.00091 -0.00090 -0.00014 Item Value Threshold Converged? Maximum Force 0.007085 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.044312 0.001800 NO RMS Displacement 0.017734 0.001200 NO Predicted change in Energy=-1.051284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012880 -0.006537 0.015134 2 6 0 0.012532 -0.006884 1.407661 3 1 0 0.980374 -0.049270 -0.509376 4 1 0 0.979720 -0.049455 1.932697 5 6 0 -1.601418 2.173012 1.403198 6 1 0 -2.555171 2.165727 1.951290 7 1 0 -0.751153 2.604608 1.950476 8 6 0 -1.601781 2.172926 0.020030 9 1 0 -2.555765 2.165525 -0.527776 10 1 0 -0.751741 2.604635 -0.527727 11 6 0 -1.144302 0.238284 -0.697715 12 1 0 -1.093336 0.403049 -1.782839 13 1 0 -2.120285 -0.117796 -0.333874 14 6 0 -1.144555 0.238458 2.119927 15 1 0 -1.093120 0.402968 3.205097 16 1 0 -2.120582 -0.117190 1.756309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392527 0.000000 3 H 1.101354 2.147916 0.000000 4 H 2.147946 1.101330 2.442073 0.000000 5 C 3.046821 2.712342 3.906677 3.447028 0.000000 6 H 3.881020 3.407179 4.843672 4.171670 1.100047 7 H 3.338768 2.774482 4.011499 3.168641 1.099426 8 C 2.712418 3.046817 3.447600 3.906587 1.383168 9 H 3.407424 3.880905 4.172521 4.843523 2.153949 10 H 2.774449 3.339143 3.169191 4.011962 2.153305 11 C 1.381000 2.414742 2.152303 3.393130 2.892398 12 H 2.150391 3.401511 2.475192 4.278730 3.679912 13 H 2.164388 2.755749 3.106377 3.840839 2.921378 14 C 2.414505 1.380712 3.392837 2.151858 2.113037 15 H 3.401000 2.149703 4.277991 2.473935 2.576483 16 H 2.756011 2.164231 3.841076 3.106054 2.374710 6 7 8 9 10 6 H 0.000000 7 H 1.856636 0.000000 8 C 2.153780 2.153262 0.000000 9 H 2.479066 3.096959 1.100106 0.000000 10 H 3.096858 2.478204 1.099536 1.856697 0.000000 11 C 3.566905 3.573090 2.113595 2.394862 2.404708 12 H 4.380378 4.347596 2.577076 2.611552 2.557142 13 H 3.259690 3.808446 2.375184 2.332551 3.053215 14 C 2.394294 2.404609 2.891503 3.565871 3.572558 15 H 2.610928 2.556997 3.679149 4.379530 4.347167 16 H 2.332079 3.053067 2.920351 3.258407 3.807740 11 12 13 14 15 11 C 0.000000 12 H 1.098745 0.000000 13 H 1.100779 1.850784 0.000000 14 C 2.817642 3.906571 2.664602 0.000000 15 H 3.906620 4.987936 3.721637 1.098773 0.000000 16 H 2.664905 3.721754 2.090183 1.100605 1.850737 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 1.256806 -0.694633 -0.287179 2 6 0 1.255111 0.697893 -0.286605 3 1 0 1.857421 -1.218330 -1.047430 4 1 0 1.854081 1.223741 -1.046636 5 6 0 -1.456978 0.689976 -0.250405 6 1 0 -2.009003 1.237315 0.527920 7 1 0 -1.311167 1.237500 -1.192581 8 6 0 -1.455360 -0.693191 -0.250148 9 1 0 -2.006030 -1.241749 0.528363 10 1 0 -1.308378 -1.240702 -1.192278 11 6 0 0.382929 -1.408646 0.508867 12 1 0 0.280370 -2.493893 0.371169 13 1 0 0.101221 -1.045227 1.509008 14 6 0 0.379054 1.408994 0.509150 15 1 0 0.274214 2.494040 0.371360 16 1 0 0.097895 1.044954 1.509028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4013627 3.8556508 2.4578382 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0928384964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.633867 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.450D-01 DiagD=T ESCF= 19.950061 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.247D-01 DiagD=F ESCF= 5.983334 Diff=-0.140D+02 RMSDP= 0.423D-01. It= 4 PL= 0.607D-02 DiagD=F ESCF= -0.971195 Diff=-0.695D+01 RMSDP= 0.715D-02. It= 5 PL= 0.497D-02 DiagD=F ESCF= 3.114376 Diff= 0.409D+01 RMSDP= 0.336D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050077 Diff=-0.643D-01 RMSDP= 0.169D-02. It= 7 PL= 0.503D-03 DiagD=F ESCF= 3.037450 Diff=-0.126D-01 RMSDP= 0.496D-03. It= 8 PL= 0.169D-03 DiagD=F ESCF= 3.039891 Diff= 0.244D-02 RMSDP= 0.333D-03. It= 9 PL= 0.104D-03 DiagD=F ESCF= 3.039372 Diff=-0.519D-03 RMSDP= 0.583D-03. It= 10 PL= 0.599D-04 DiagD=F ESCF= 3.038284 Diff=-0.109D-02 RMSDP= 0.119D-03. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.038789 Diff= 0.505D-03 RMSDP= 0.676D-04. It= 12 PL= 0.188D-04 DiagD=F ESCF= 3.038767 Diff=-0.220D-04 RMSDP= 0.119D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 3.038721 Diff=-0.456D-04 RMSDP= 0.240D-04. 4-point extrapolation. It= 14 PL= 0.600D-05 DiagD=F ESCF= 3.038742 Diff= 0.210D-04 RMSDP= 0.140D-04. It= 15 PL= 0.562D-05 DiagD=F ESCF= 3.038743 Diff= 0.131D-05 RMSDP= 0.483D-04. It= 16 PL= 0.221D-05 DiagD=F ESCF= 3.038734 Diff=-0.912D-05 RMSDP= 0.189D-05. It= 17 PL= 0.399D-05 DiagD=F ESCF= 3.038740 Diff= 0.583D-05 RMSDP= 0.339D-05. It= 18 PL= 0.129D-05 DiagD=F ESCF= 3.038740 Diff=-0.499D-07 RMSDP= 0.386D-05. It= 19 PL= 0.631D-06 DiagD=F ESCF= 3.038740 Diff=-0.523D-07 RMSDP= 0.135D-05. It= 20 PL= 0.383D-06 DiagD=F ESCF= 3.038740 Diff= 0.985D-08 RMSDP= 0.879D-06. 3-point extrapolation. It= 21 PL= 0.270D-06 DiagD=F ESCF= 3.038740 Diff=-0.364D-08 RMSDP= 0.203D-05. It= 22 PL= 0.107D-05 DiagD=F ESCF= 3.038740 Diff=-0.253D-08 RMSDP= 0.938D-06. It= 23 PL= 0.346D-06 DiagD=F ESCF= 3.038740 Diff= 0.494D-08 RMSDP= 0.819D-06. It= 24 PL= 0.253D-06 DiagD=F ESCF= 3.038740 Diff=-0.309D-08 RMSDP= 0.190D-05. It= 25 PL= 0.160D-06 DiagD=F ESCF= 3.038740 Diff=-0.106D-07 RMSDP= 0.208D-06. It= 26 PL= 0.900D-07 DiagD=F ESCF= 3.038740 Diff= 0.687D-08 RMSDP= 0.844D-07. Energy= 0.111673824593 NIter= 27. Dipole moment= -0.210904 -0.000346 0.052844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003387971 -0.001202846 -0.000844634 2 6 0.003653434 -0.001131979 0.000585412 3 1 0.000323413 0.000441797 -0.000466215 4 1 0.000366675 0.000407477 0.000455082 5 6 0.000608031 -0.002650566 0.003824235 6 1 -0.000193399 -0.000209599 0.000192480 7 1 0.000274446 -0.000004503 0.000230973 8 6 0.000653655 -0.002592830 -0.003926271 9 1 -0.000151704 -0.000228460 -0.000154894 10 1 0.000219231 -0.000037749 -0.000197265 11 6 -0.003854467 0.002598070 -0.002111236 12 1 -0.000133546 0.000544137 -0.000243931 13 1 -0.000413840 0.000464663 0.000117136 14 6 -0.004035453 0.002640250 0.002423123 15 1 -0.000189574 0.000545317 0.000274136 16 1 -0.000514873 0.000416820 -0.000158132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035453 RMS 0.001655127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005222222 RMS 0.001230746 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.07577 0.00690 0.01257 0.01929 0.01966 Eigenvalues --- 0.02257 0.02389 0.02404 0.02472 0.02513 Eigenvalues --- 0.02702 0.02738 0.02853 0.03010 0.03231 Eigenvalues --- 0.04074 0.11898 0.13712 0.14626 0.14867 Eigenvalues --- 0.15159 0.15395 0.15776 0.15865 0.15910 Eigenvalues --- 0.16023 0.16757 0.20297 0.31233 0.31647 Eigenvalues --- 0.31750 0.32599 0.32843 0.32951 0.33432 Eigenvalues --- 0.33499 0.33676 0.33767 0.43127 0.49256 Eigenvalues --- 0.51079 0.557011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04494 -0.00176 0.12868 -0.12981 -0.13947 R6 R7 R8 R9 R10 1 -0.00197 0.12497 -0.13506 -0.14116 -0.01407 R11 R12 R13 R14 R15 1 -0.01409 -0.13382 0.37749 0.24739 0.04882 R16 R17 R18 R19 R20 1 0.10145 0.04980 -0.01389 -0.01327 0.37587 R21 R22 R23 R24 R25 1 0.23743 0.04961 0.10205 0.05372 -0.01322 R26 R27 R28 A1 A2 1 -0.01648 -0.01246 -0.01711 -0.04669 0.03301 A3 A4 A5 A6 A7 1 0.01560 -0.04668 0.03362 0.01489 -0.00047 A8 A9 A10 A11 A12 1 0.06206 0.05930 0.06286 0.05980 0.00030 A13 A14 A15 A16 A17 1 0.04770 0.04597 0.01484 0.04649 0.04611 A18 D1 D2 D3 D4 1 0.01544 0.00075 0.01461 -0.01388 -0.00002 D5 D6 D7 D8 D9 1 -0.04805 0.23944 -0.05713 0.23036 0.04795 D10 D11 D12 D13 D14 1 -0.23800 0.05628 -0.22967 -0.00194 0.29830 D15 D16 1 -0.29696 0.00329 RFO step: Lambda0=1.331504927D-04 Lambda=-2.10815860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00755707 RMS(Int)= 0.00006310 Iteration 2 RMS(Cart)= 0.00005167 RMS(Int)= 0.00003927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63149 0.00406 0.00000 0.01030 0.01031 2.64180 R2 2.08126 0.00049 0.00000 0.00112 0.00112 2.08238 R3 5.12573 -0.00008 0.00000 -0.00083 -0.00082 5.12491 R4 5.24295 -0.00024 0.00000 -0.01412 -0.01412 5.22882 R5 2.60971 0.00481 0.00000 0.00109 0.00109 2.61080 R6 2.08121 0.00052 0.00000 0.00120 0.00120 2.08241 R7 5.12558 -0.00006 0.00000 0.00057 0.00058 5.12616 R8 5.24301 -0.00022 0.00000 -0.01351 -0.01351 5.22950 R9 2.60917 0.00522 0.00000 0.00172 0.00172 2.61088 R10 2.07879 0.00070 0.00000 0.00066 0.00066 2.07945 R11 2.07761 0.00064 0.00000 0.00067 0.00067 2.07829 R12 2.61381 0.00377 0.00000 -0.00065 -0.00065 2.61316 R13 3.99306 -0.00105 0.00000 0.01366 0.01366 4.00672 R14 4.86885 -0.00001 0.00000 -0.00076 -0.00077 4.86808 R15 4.48755 -0.00035 0.00000 -0.00701 -0.00701 4.48054 R16 4.52456 -0.00092 0.00000 -0.00482 -0.00482 4.51974 R17 4.54405 -0.00055 0.00000 -0.00247 -0.00247 4.54158 R18 2.07890 0.00063 0.00000 0.00059 0.00059 2.07949 R19 2.07782 0.00056 0.00000 0.00053 0.00053 2.07835 R20 3.99412 -0.00104 0.00000 0.01089 0.01089 4.00500 R21 4.86997 -0.00006 0.00000 -0.00303 -0.00304 4.86693 R22 4.48845 -0.00039 0.00000 -0.00883 -0.00882 4.47962 R23 4.52563 -0.00089 0.00000 -0.00731 -0.00731 4.51832 R24 4.54424 -0.00051 0.00000 -0.00384 -0.00384 4.54040 R25 2.07633 0.00035 0.00000 0.00083 0.00083 2.07716 R26 2.08017 0.00043 0.00000 0.00051 0.00051 2.08068 R27 2.07638 0.00035 0.00000 0.00087 0.00087 2.07725 R28 2.07984 0.00053 0.00000 0.00082 0.00082 2.08066 A1 2.06741 0.00013 0.00000 -0.00243 -0.00246 2.06495 A2 2.11299 0.00028 0.00000 0.00203 0.00202 2.11501 A3 2.09109 -0.00048 0.00000 -0.00119 -0.00121 2.08988 A4 2.06749 0.00008 0.00000 -0.00264 -0.00265 2.06483 A5 2.11301 0.00030 0.00000 0.00225 0.00225 2.11526 A6 2.09082 -0.00045 0.00000 -0.00094 -0.00096 2.08987 A7 2.00987 0.00011 0.00000 0.00064 0.00059 2.01046 A8 2.09210 -0.00043 0.00000 0.00294 0.00289 2.09500 A9 2.09210 -0.00010 0.00000 0.00343 0.00338 2.09548 A10 2.09230 -0.00043 0.00000 0.00240 0.00236 2.09467 A11 2.09202 -0.00007 0.00000 0.00320 0.00316 2.09519 A12 2.00973 0.00011 0.00000 0.00058 0.00054 2.01028 A13 2.09151 0.00020 0.00000 0.00395 0.00384 2.09535 A14 2.11177 0.00025 0.00000 0.00482 0.00472 2.11649 A15 1.99991 -0.00020 0.00000 0.00115 0.00104 2.00095 A16 2.09077 0.00031 0.00000 0.00476 0.00464 2.09541 A17 2.11218 0.00021 0.00000 0.00462 0.00450 2.11669 A18 2.00004 -0.00024 0.00000 0.00108 0.00095 2.00099 D1 0.00043 -0.00001 0.00000 -0.00074 -0.00074 -0.00031 D2 2.97676 -0.00051 0.00000 -0.01000 -0.00999 2.96676 D3 -2.97712 0.00052 0.00000 0.01048 0.01048 -2.96665 D4 -0.00080 0.00003 0.00000 0.00123 0.00123 0.00042 D5 2.96075 -0.00067 0.00000 -0.01136 -0.01138 2.94938 D6 -0.62242 -0.00006 0.00000 0.01488 0.01490 -0.60752 D7 -0.01460 -0.00018 0.00000 0.00013 0.00011 -0.01449 D8 2.68541 0.00043 0.00000 0.02636 0.02638 2.71179 D9 -2.96030 0.00068 0.00000 0.01063 0.01065 -2.94965 D10 0.62338 0.00001 0.00000 -0.01694 -0.01696 0.60642 D11 0.01384 0.00024 0.00000 0.00110 0.00112 0.01496 D12 -2.68567 -0.00044 0.00000 -0.02647 -0.02649 -2.71216 D13 -0.00005 -0.00003 0.00000 0.00095 0.00095 0.00090 D14 2.67938 -0.00098 0.00000 0.01621 0.01622 2.69560 D15 -2.67957 0.00096 0.00000 -0.01632 -0.01634 -2.69591 D16 -0.00014 0.00002 0.00000 -0.00107 -0.00107 -0.00121 Item Value Threshold Converged? Maximum Force 0.005222 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.020222 0.001800 NO RMS Displacement 0.007543 0.001200 NO Predicted change in Energy=-3.902406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011546 -0.008743 0.012275 2 6 0 0.011491 -0.008623 1.410256 3 1 0 0.981225 -0.038664 -0.510327 4 1 0 0.981199 -0.038754 1.932832 5 6 0 -1.599965 2.173489 1.402971 6 1 0 -2.552572 2.159119 1.953612 7 1 0 -0.747239 2.596573 1.953767 8 6 0 -1.599760 2.172651 0.020148 9 1 0 -2.552419 2.158473 -0.530453 10 1 0 -0.747210 2.596189 -0.530644 11 6 0 -1.145405 0.233026 -0.703100 12 1 0 -1.095907 0.408269 -1.787095 13 1 0 -2.125513 -0.110929 -0.337876 14 6 0 -1.145485 0.232751 2.125812 15 1 0 -1.095970 0.407909 3.209873 16 1 0 -2.125719 -0.110678 1.760462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397981 0.000000 3 H 1.101946 2.151726 0.000000 4 H 2.151666 1.101965 2.443159 0.000000 5 C 3.048465 2.712647 3.900880 3.440520 0.000000 6 H 3.878546 3.401288 4.836214 4.161564 1.100397 7 H 3.336588 2.767331 4.000478 3.151648 1.099781 8 C 2.711983 3.047374 3.439884 3.900003 1.382823 9 H 3.400779 3.877665 4.161064 4.835497 2.155347 10 H 2.766974 3.335831 3.151246 3.999880 2.155164 11 C 1.381575 2.421379 2.152564 3.397712 2.899579 12 H 2.153621 3.409278 2.478782 4.283930 3.680569 13 H 2.167965 2.762828 3.112360 3.848764 2.919814 14 C 2.421587 1.381621 3.397910 2.152612 2.120263 15 H 3.409520 2.153739 4.284163 2.478905 2.576078 16 H 2.763051 2.168116 3.848996 3.112527 2.370999 6 7 8 9 10 6 H 0.000000 7 H 1.857578 0.000000 8 C 2.155531 2.155316 0.000000 9 H 2.484064 3.101928 1.100418 0.000000 10 H 3.101917 2.484412 1.099817 1.857518 0.000000 11 C 3.570444 3.578245 2.119357 2.390992 2.402674 12 H 4.379524 4.347906 2.575468 2.600729 2.547008 13 H 3.253678 3.805502 2.370515 2.317223 3.043907 14 C 2.391745 2.403301 2.898863 3.569820 3.577880 15 H 2.601272 2.547482 3.680009 4.379012 4.347605 16 H 2.317648 3.044140 2.918719 3.252601 3.804811 11 12 13 14 15 11 C 0.000000 12 H 1.099183 0.000000 13 H 1.101047 1.851996 0.000000 14 C 2.828913 3.917155 2.673637 0.000000 15 H 3.917191 4.996967 3.730372 1.099235 0.000000 16 H 2.673628 3.730279 2.098339 1.101037 1.852054 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 1.256880 -0.696677 -0.286536 2 6 0 1.254026 0.701301 -0.286566 3 1 0 1.848260 -1.218130 -1.056368 4 1 0 1.843557 1.225025 -1.056303 5 6 0 -1.458372 0.688731 -0.252045 6 1 0 -2.003881 1.238313 0.529781 7 1 0 -1.305160 1.239824 -1.191376 8 6 0 -1.454878 -0.694088 -0.251717 9 1 0 -1.998426 -1.245745 0.530043 10 1 0 -1.299991 -1.244583 -1.191166 11 6 0 0.386586 -1.413746 0.511681 12 1 0 0.275310 -2.497960 0.369194 13 1 0 0.092981 -1.049090 1.508239 14 6 0 0.381250 1.415162 0.511895 15 1 0 0.265828 2.498998 0.369437 16 1 0 0.088568 1.049244 1.508251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758279 3.8558406 2.4525299 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9757856315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.806024 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431298 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072604 Diff=-0.359D+00 RMSDP= 0.248D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 3.026485 Diff=-0.461D-01 RMSDP= 0.348D-03. It= 5 PL= 0.533D-03 DiagD=F ESCF= 3.038200 Diff= 0.117D-01 RMSDP= 0.229D-03. It= 6 PL= 0.225D-03 DiagD=F ESCF= 3.037922 Diff=-0.278D-03 RMSDP= 0.298D-03. It= 7 PL= 0.758D-04 DiagD=F ESCF= 3.037589 Diff=-0.334D-03 RMSDP= 0.904D-04. It= 8 PL= 0.457D-04 DiagD=F ESCF= 3.037664 Diff= 0.753D-04 RMSDP= 0.685D-04. 3-point extrapolation. It= 9 PL= 0.295D-04 DiagD=F ESCF= 3.037641 Diff=-0.232D-04 RMSDP= 0.154D-03. It= 10 PL= 0.105D-03 DiagD=F ESCF= 3.037626 Diff=-0.143D-04 RMSDP= 0.819D-04. It= 11 PL= 0.345D-04 DiagD=F ESCF= 3.037654 Diff= 0.274D-04 RMSDP= 0.619D-04. It= 12 PL= 0.232D-04 DiagD=F ESCF= 3.037635 Diff=-0.189D-04 RMSDP= 0.154D-03. 3-point extrapolation. It= 13 PL= 0.405D-05 DiagD=F ESCF= 3.037564 Diff=-0.707D-04 RMSDP= 0.938D-05. It= 14 PL= 0.237D-05 DiagD=F ESCF= 3.037613 Diff= 0.489D-04 RMSDP= 0.701D-05. It= 15 PL= 0.166D-05 DiagD=F ESCF= 3.037610 Diff=-0.324D-05 RMSDP= 0.160D-04. It= 16 PL= 0.975D-06 DiagD=F ESCF= 3.037609 Diff=-0.783D-06 RMSDP= 0.142D-05. 4-point extrapolation. It= 17 PL= 0.580D-06 DiagD=F ESCF= 3.037610 Diff= 0.470D-06 RMSDP= 0.108D-05. It= 18 PL= 0.555D-06 DiagD=F ESCF= 3.037610 Diff= 0.222D-07 RMSDP= 0.715D-06. It= 19 PL= 0.231D-06 DiagD=F ESCF= 3.037610 Diff=-0.323D-07 RMSDP= 0.542D-06. It= 20 PL= 0.164D-06 DiagD=F ESCF= 3.037610 Diff=-0.146D-08 RMSDP= 0.410D-06. 3-point extrapolation. It= 21 PL= 0.130D-06 DiagD=F ESCF= 3.037610 Diff=-0.824D-09 RMSDP= 0.108D-05. It= 22 PL= 0.527D-06 DiagD=F ESCF= 3.037610 Diff=-0.353D-09 RMSDP= 0.472D-06. It= 23 PL= 0.149D-06 DiagD=F ESCF= 3.037610 Diff= 0.704D-09 RMSDP= 0.357D-06. It= 24 PL= 0.109D-06 DiagD=F ESCF= 3.037610 Diff=-0.618D-09 RMSDP= 0.913D-06. It= 25 PL= 0.416D-07 DiagD=F ESCF= 3.037610 Diff=-0.247D-08 RMSDP= 0.491D-07. Energy= 0.111632280368 NIter= 26. Dipole moment= -0.213692 -0.000502 0.050306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155754 -0.000122391 0.000559311 2 6 0.000108130 -0.000192471 -0.000466650 3 1 -0.000145491 0.000132889 -0.000075039 4 1 -0.000158843 0.000146972 0.000079271 5 6 -0.000038598 -0.000002207 0.000070997 6 1 0.000071212 -0.000073351 -0.000145398 7 1 -0.000012654 -0.000093491 -0.000144161 8 6 -0.000099183 0.000236615 -0.000097079 9 1 0.000061779 -0.000080268 0.000135152 10 1 -0.000005472 -0.000113097 0.000140689 11 6 -0.000311395 -0.000065604 -0.000358170 12 1 0.000112432 -0.000069339 0.000179266 13 1 0.000178530 0.000189928 0.000104943 14 6 -0.000228033 -0.000001283 0.000347466 15 1 0.000116380 -0.000084722 -0.000223935 16 1 0.000195451 0.000191819 -0.000106663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559311 RMS 0.000183054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392295 RMS 0.000110876 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.07068 0.00691 0.01166 0.01926 0.01966 Eigenvalues --- 0.02247 0.02384 0.02406 0.02445 0.02476 Eigenvalues --- 0.02657 0.02695 0.02776 0.02837 0.03211 Eigenvalues --- 0.04070 0.11923 0.13749 0.14640 0.14890 Eigenvalues --- 0.15113 0.15400 0.15618 0.15862 0.15912 Eigenvalues --- 0.16030 0.16730 0.20285 0.31315 0.31703 Eigenvalues --- 0.31805 0.32657 0.32871 0.33033 0.33432 Eigenvalues --- 0.33532 0.33743 0.33768 0.43125 0.49274 Eigenvalues --- 0.51135 0.606201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05131 -0.00296 0.11710 -0.14192 -0.12557 R6 R7 R8 R9 R10 1 -0.00336 0.10558 -0.15741 -0.12869 -0.01589 R11 R12 R13 R14 R15 1 -0.01511 -0.13089 0.38067 0.25159 0.04872 R16 R17 R18 R19 R20 1 0.09789 0.04027 -0.01584 -0.01546 0.37546 R21 R22 R23 R24 R25 1 0.22352 0.05406 0.10164 0.05187 -0.01602 R26 R27 R28 A1 A2 1 -0.01887 -0.01718 -0.01902 -0.04401 0.04628 A3 A4 A5 A6 A7 1 -0.00076 -0.04252 0.04376 -0.00044 0.00317 A8 A9 A10 A11 A12 1 0.05536 0.05222 0.05884 0.05598 0.00560 A13 A14 A15 A16 A17 1 0.04216 0.04505 0.02037 0.04231 0.04342 A18 D1 D2 D3 D4 1 0.02092 0.00265 0.00755 -0.00682 -0.00192 D5 D6 D7 D8 D9 1 -0.06604 0.24140 -0.07147 0.23597 0.07145 D10 D11 D12 D13 D14 1 -0.23421 0.07238 -0.23329 -0.00828 0.29948 D15 D16 1 -0.29238 0.01538 RFO step: Lambda0=2.155308810D-07 Lambda=-5.40397554D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147232 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64180 -0.00039 0.00000 -0.00081 -0.00081 2.64099 R2 2.08238 -0.00010 0.00000 -0.00027 -0.00027 2.08210 R3 5.12491 0.00004 0.00000 0.00181 0.00181 5.12672 R4 5.22882 -0.00001 0.00000 0.00253 0.00253 5.23135 R5 2.61080 0.00007 0.00000 0.00050 0.00050 2.61130 R6 2.08241 -0.00011 0.00000 -0.00033 -0.00033 2.08208 R7 5.12616 0.00000 0.00000 -0.00225 -0.00225 5.12391 R8 5.22950 -0.00007 0.00000 -0.00054 -0.00054 5.22895 R9 2.61088 -0.00004 0.00000 0.00014 0.00014 2.61103 R10 2.07945 -0.00012 0.00000 -0.00030 -0.00030 2.07915 R11 2.07829 -0.00010 0.00000 -0.00024 -0.00024 2.07805 R12 2.61316 -0.00020 0.00000 -0.00007 -0.00007 2.61309 R13 4.00672 0.00004 0.00000 -0.00354 -0.00354 4.00317 R14 4.86808 0.00001 0.00000 -0.00169 -0.00169 4.86639 R15 4.48054 -0.00009 0.00000 -0.00463 -0.00463 4.47591 R16 4.51974 -0.00002 0.00000 -0.00397 -0.00397 4.51577 R17 4.54158 0.00000 0.00000 -0.00183 -0.00182 4.53976 R18 2.07949 -0.00011 0.00000 -0.00034 -0.00034 2.07915 R19 2.07835 -0.00013 0.00000 -0.00037 -0.00037 2.07799 R20 4.00500 0.00002 0.00000 0.00052 0.00052 4.00553 R21 4.86693 -0.00003 0.00000 -0.00029 -0.00029 4.86664 R22 4.47962 -0.00005 0.00000 -0.00156 -0.00156 4.47806 R23 4.51832 -0.00001 0.00000 0.00031 0.00031 4.51863 R24 4.54040 0.00003 0.00000 0.00208 0.00208 4.54248 R25 2.07716 -0.00017 0.00000 -0.00052 -0.00051 2.07664 R26 2.08068 -0.00016 0.00000 -0.00040 -0.00040 2.08028 R27 2.07725 -0.00024 0.00000 -0.00077 -0.00077 2.07648 R28 2.08066 -0.00016 0.00000 -0.00052 -0.00052 2.08014 A1 2.06495 0.00014 0.00000 0.00089 0.00089 2.06585 A2 2.11501 0.00004 0.00000 0.00007 0.00007 2.11508 A3 2.08988 -0.00018 0.00000 -0.00112 -0.00112 2.08876 A4 2.06483 0.00018 0.00000 0.00119 0.00119 2.06602 A5 2.11526 -0.00004 0.00000 -0.00054 -0.00055 2.11471 A6 2.08987 -0.00016 0.00000 -0.00119 -0.00120 2.08867 A7 2.01046 0.00014 0.00000 0.00070 0.00070 2.01116 A8 2.09500 -0.00008 0.00000 -0.00114 -0.00114 2.09385 A9 2.09548 -0.00006 0.00000 -0.00104 -0.00104 2.09444 A10 2.09467 -0.00006 0.00000 -0.00002 -0.00002 2.09465 A11 2.09519 -0.00005 0.00000 -0.00004 -0.00004 2.09514 A12 2.01028 0.00014 0.00000 0.00117 0.00117 2.01145 A13 2.09535 -0.00012 0.00000 -0.00043 -0.00044 2.09492 A14 2.11649 -0.00005 0.00000 -0.00027 -0.00027 2.11622 A15 2.00095 0.00017 0.00000 0.00100 0.00100 2.00196 A16 2.09541 -0.00011 0.00000 -0.00091 -0.00091 2.09450 A17 2.11669 -0.00007 0.00000 -0.00041 -0.00041 2.11628 A18 2.00099 0.00017 0.00000 0.00100 0.00100 2.00199 D1 -0.00031 0.00002 0.00000 0.00116 0.00116 0.00085 D2 2.96676 -0.00005 0.00000 -0.00254 -0.00254 2.96423 D3 -2.96665 0.00005 0.00000 0.00231 0.00231 -2.96434 D4 0.00042 -0.00002 0.00000 -0.00139 -0.00139 -0.00096 D5 2.94938 0.00007 0.00000 0.00127 0.00127 2.95065 D6 -0.60752 0.00010 0.00000 0.00233 0.00234 -0.60519 D7 -0.01449 0.00007 0.00000 0.00223 0.00223 -0.01226 D8 2.71179 0.00010 0.00000 0.00330 0.00330 2.71509 D9 -2.94965 -0.00003 0.00000 0.00037 0.00037 -2.94928 D10 0.60642 -0.00005 0.00000 0.00104 0.00104 0.60746 D11 0.01496 -0.00007 0.00000 -0.00313 -0.00313 0.01182 D12 -2.71216 -0.00009 0.00000 -0.00247 -0.00247 -2.71463 D13 0.00090 -0.00003 0.00000 -0.00278 -0.00278 -0.00188 D14 2.69560 0.00009 0.00000 0.00034 0.00034 2.69594 D15 -2.69591 -0.00004 0.00000 0.00081 0.00081 -2.69510 D16 -0.00121 0.00008 0.00000 0.00394 0.00394 0.00272 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.004553 0.001800 NO RMS Displacement 0.001473 0.001200 NO Predicted change in Energy=-2.593704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011380 -0.008987 0.012981 2 6 0 0.011510 -0.009708 1.410533 3 1 0 0.980432 -0.037372 -0.510564 4 1 0 0.980583 -0.037806 1.934034 5 6 0 -1.599331 2.171375 1.402153 6 1 0 -2.552223 2.156710 1.951981 7 1 0 -0.747047 2.595545 1.952544 8 6 0 -1.599691 2.173778 0.019367 9 1 0 -2.552402 2.159241 -0.530772 10 1 0 -0.746907 2.597355 -0.530643 11 6 0 -1.145863 0.233144 -0.702315 12 1 0 -1.096114 0.407749 -1.786125 13 1 0 -2.125863 -0.109268 -0.335985 14 6 0 -1.145503 0.232828 2.125784 15 1 0 -1.095188 0.407564 3.209462 16 1 0 -2.125477 -0.110089 1.760076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397552 0.000000 3 H 1.101802 2.151788 0.000000 4 H 2.151890 1.101792 2.444599 0.000000 5 C 3.046008 2.711458 3.897721 3.437926 0.000000 6 H 3.875825 3.399891 4.832988 4.158959 1.100240 7 H 3.334772 2.767043 3.997916 3.149537 1.099654 8 C 2.712941 3.049413 3.439047 3.900624 1.382788 9 H 3.401449 3.879001 4.160100 4.835728 2.155154 10 H 2.768311 3.337685 3.150538 4.000367 2.154945 11 C 1.381842 2.421284 2.151994 3.397871 2.896750 12 H 2.153368 3.408771 2.477343 4.283780 3.678141 13 H 2.167865 2.761992 3.112027 3.848130 2.915423 14 C 2.420906 1.381697 3.397490 2.151802 2.118388 15 H 3.408151 2.152914 4.283078 2.476670 2.575181 16 H 2.762014 2.167711 3.848086 3.111767 2.368547 6 7 8 9 10 6 H 0.000000 7 H 1.857751 0.000000 8 C 2.154670 2.154544 0.000000 9 H 2.482754 3.101052 1.100238 0.000000 10 H 3.101090 2.483188 1.099623 1.857890 0.000000 11 C 3.566965 3.576069 2.119633 2.391156 2.403774 12 H 4.376363 4.345796 2.575315 2.600848 2.548049 13 H 3.248265 3.801909 2.369690 2.316465 3.043882 14 C 2.389642 2.402335 2.900097 3.570395 3.578613 15 H 2.600716 2.547216 3.681133 4.379635 4.347974 16 H 2.314587 3.042625 2.919343 3.252708 3.805010 11 12 13 14 15 11 C 0.000000 12 H 1.098911 0.000000 13 H 1.100837 1.852186 0.000000 14 C 2.828099 3.916129 2.671786 0.000000 15 H 3.915991 4.995587 3.728217 1.098828 0.000000 16 H 2.672232 3.728711 2.096062 1.100765 1.852074 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 -1.248866 0.710149 -0.286268 2 6 0 -1.262523 -0.687337 -0.286310 3 1 0 -1.832685 1.239343 -1.056383 4 1 0 -1.855856 -1.205146 -1.056877 5 6 0 1.448660 -0.704176 -0.251560 6 1 0 1.987848 -1.259241 0.530557 7 1 0 1.290449 -1.252879 -1.191312 8 6 0 1.463678 0.678530 -0.252317 9 1 0 2.013093 1.223385 0.529859 10 1 0 1.314926 1.230188 -1.191847 11 6 0 -0.370137 1.417101 0.512194 12 1 0 -0.247335 2.499852 0.370155 13 1 0 -0.079522 1.047798 1.507684 14 6 0 -0.396902 -1.410871 0.511363 15 1 0 -0.294477 -2.495512 0.368234 16 1 0 -0.099903 -1.048164 1.507315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779085 3.8569463 2.4535240 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9990223163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.614319 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.903267 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.994104 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.605D-02 DiagD=F ESCF= -0.974028 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.495D-02 DiagD=F ESCF= 3.114709 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050082 Diff=-0.646D-01 RMSDP= 0.175D-02. It= 7 PL= 0.494D-03 DiagD=F ESCF= 3.036610 Diff=-0.135D-01 RMSDP= 0.548D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 3.038971 Diff= 0.236D-02 RMSDP= 0.370D-03. It= 9 PL= 0.109D-03 DiagD=F ESCF= 3.038333 Diff=-0.638D-03 RMSDP= 0.661D-03. It= 10 PL= 0.665D-04 DiagD=F ESCF= 3.036949 Diff=-0.138D-02 RMSDP= 0.130D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037614 Diff= 0.665D-03 RMSDP= 0.714D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037589 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.037543 Diff=-0.459D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.584D-05 DiagD=F ESCF= 3.037562 Diff= 0.193D-04 RMSDP= 0.158D-04. It= 15 PL= 0.611D-05 DiagD=F ESCF= 3.037563 Diff= 0.786D-06 RMSDP= 0.599D-04. It= 16 PL= 0.287D-05 DiagD=F ESCF= 3.037551 Diff=-0.124D-04 RMSDP= 0.321D-05. It= 17 PL= 0.544D-05 DiagD=F ESCF= 3.037560 Diff= 0.929D-05 RMSDP= 0.530D-05. It= 18 PL= 0.189D-05 DiagD=F ESCF= 3.037560 Diff=-0.123D-06 RMSDP= 0.643D-05. It= 19 PL= 0.900D-06 DiagD=F ESCF= 3.037560 Diff=-0.143D-06 RMSDP= 0.216D-05. It= 20 PL= 0.537D-06 DiagD=F ESCF= 3.037560 Diff= 0.312D-07 RMSDP= 0.139D-05. 3-point extrapolation. It= 21 PL= 0.367D-06 DiagD=F ESCF= 3.037560 Diff=-0.907D-08 RMSDP= 0.301D-05. It= 22 PL= 0.143D-05 DiagD=F ESCF= 3.037560 Diff=-0.723D-08 RMSDP= 0.150D-05. It= 23 PL= 0.528D-06 DiagD=F ESCF= 3.037560 Diff= 0.139D-07 RMSDP= 0.132D-05. It= 24 PL= 0.356D-06 DiagD=F ESCF= 3.037560 Diff=-0.796D-08 RMSDP= 0.299D-05. It= 25 PL= 0.245D-06 DiagD=F ESCF= 3.037560 Diff=-0.263D-07 RMSDP= 0.342D-06. It= 26 PL= 0.132D-06 DiagD=F ESCF= 3.037560 Diff= 0.167D-07 RMSDP= 0.138D-06. It= 27 PL= 0.475D-07 DiagD=F ESCF= 3.037560 Diff=-0.105D-09 RMSDP= 0.146D-06. It= 28 PL= 0.350D-07 DiagD=F ESCF= 3.037560 Diff=-0.741D-10 RMSDP= 0.556D-07. Energy= 0.111630455538 NIter= 29. Dipole moment= 0.215136 -0.002154 0.049480 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048734 -0.000075514 0.000150429 2 6 0.000181960 0.000093135 -0.000365841 3 1 -0.000013376 0.000028066 -0.000059052 4 1 0.000006159 -0.000008405 0.000043227 5 6 -0.000088459 0.000262214 0.000320353 6 1 -0.000038182 -0.000014001 0.000002079 7 1 0.000055937 -0.000067011 -0.000011798 8 6 0.000074618 -0.000356632 -0.000242973 9 1 0.000001935 -0.000002358 0.000038795 10 1 0.000020943 -0.000035412 0.000038080 11 6 -0.000136790 0.000139494 -0.000128390 12 1 0.000067839 -0.000051513 0.000012165 13 1 0.000059033 0.000048025 0.000045455 14 6 -0.000270929 0.000046537 0.000154379 15 1 0.000033286 -0.000014133 0.000067046 16 1 -0.000002708 0.000007508 -0.000063954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365841 RMS 0.000127239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285294 RMS 0.000077829 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.06732 0.00603 0.01217 0.01708 0.01957 Eigenvalues --- 0.02047 0.02361 0.02410 0.02443 0.02553 Eigenvalues --- 0.02577 0.02707 0.02747 0.02994 0.03269 Eigenvalues --- 0.05902 0.11815 0.13689 0.14654 0.14790 Eigenvalues --- 0.14890 0.15409 0.15430 0.15860 0.15921 Eigenvalues --- 0.16040 0.16668 0.20455 0.31326 0.31713 Eigenvalues --- 0.31824 0.32644 0.32921 0.33090 0.33433 Eigenvalues --- 0.33539 0.33776 0.33881 0.42973 0.49401 Eigenvalues --- 0.51243 0.650971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06365 -0.00082 0.11026 -0.13886 -0.11967 R6 R7 R8 R9 R10 1 -0.00092 0.11717 -0.14374 -0.12179 -0.01320 R11 R12 R13 R14 R15 1 -0.01240 -0.12657 0.40401 0.26600 0.08012 R16 R17 R18 R19 R20 1 0.12182 0.05440 -0.01278 -0.01270 0.37211 R21 R22 R23 R24 R25 1 0.21784 0.07109 0.10252 0.04853 -0.01110 R26 R27 R28 A1 A2 1 -0.01463 -0.01218 -0.01415 -0.05204 0.05344 A3 A4 A5 A6 A7 1 0.00108 -0.05128 0.05241 0.00251 -0.00211 A8 A9 A10 A11 A12 1 0.06009 0.05629 0.05852 0.05605 -0.00232 A13 A14 A15 A16 A17 1 0.04559 0.04760 0.01316 0.04920 0.04666 A18 D1 D2 D3 D4 1 0.01400 -0.00252 0.02073 -0.01840 0.00485 D5 D6 D7 D8 D9 1 -0.08306 0.21980 -0.09397 0.20890 0.08377 D10 D11 D12 D13 D14 1 -0.22839 0.10201 -0.21015 0.00322 0.29025 D15 D16 1 -0.28542 0.00161 RFO step: Lambda0=1.696424427D-07 Lambda=-4.64811353D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313838 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64099 -0.00010 0.00000 0.00005 0.00005 2.64104 R2 2.08210 0.00002 0.00000 0.00005 0.00005 2.08215 R3 5.12672 -0.00006 0.00000 -0.00068 -0.00068 5.12603 R4 5.23135 -0.00014 0.00000 -0.00139 -0.00139 5.22996 R5 2.61130 0.00005 0.00000 -0.00004 -0.00004 2.61127 R6 2.08208 0.00003 0.00000 0.00005 0.00005 2.08214 R7 5.12391 0.00005 0.00000 0.00087 0.00087 5.12478 R8 5.22895 0.00006 0.00000 0.00221 0.00221 5.23116 R9 2.61103 0.00029 0.00000 0.00040 0.00040 2.61143 R10 2.07915 0.00003 0.00000 -0.00003 -0.00003 2.07913 R11 2.07805 -0.00001 0.00000 -0.00013 -0.00013 2.07792 R12 2.61309 0.00024 0.00000 0.00033 0.00033 2.61342 R13 4.00317 -0.00009 0.00000 -0.00287 -0.00287 4.00031 R14 4.86639 -0.00005 0.00000 -0.00485 -0.00485 4.86153 R15 4.47591 0.00004 0.00000 -0.00402 -0.00402 4.47189 R16 4.51577 0.00002 0.00000 -0.00249 -0.00249 4.51328 R17 4.53976 0.00002 0.00000 0.00113 0.00113 4.54088 R18 2.07915 -0.00001 0.00000 -0.00008 -0.00008 2.07907 R19 2.07799 0.00005 0.00000 0.00011 0.00011 2.07809 R20 4.00553 -0.00001 0.00000 0.00237 0.00237 4.00790 R21 4.86664 0.00010 0.00000 0.00810 0.00810 4.87474 R22 4.47806 -0.00007 0.00000 -0.00500 -0.00500 4.47306 R23 4.51863 -0.00002 0.00000 -0.00117 -0.00117 4.51746 R24 4.54248 -0.00006 0.00000 -0.00075 -0.00075 4.54173 R25 2.07664 -0.00008 0.00000 -0.00033 -0.00033 2.07631 R26 2.08028 -0.00002 0.00000 -0.00013 -0.00013 2.08015 R27 2.07648 0.00009 0.00000 0.00010 0.00010 2.07658 R28 2.08014 0.00000 0.00000 -0.00020 -0.00020 2.07995 A1 2.06585 0.00009 0.00000 0.00058 0.00057 2.06642 A2 2.11508 -0.00006 0.00000 -0.00036 -0.00036 2.11472 A3 2.08876 -0.00003 0.00000 -0.00068 -0.00068 2.08808 A4 2.06602 0.00000 0.00000 0.00030 0.00030 2.06632 A5 2.11471 0.00010 0.00000 0.00036 0.00036 2.11507 A6 2.08867 -0.00009 0.00000 -0.00092 -0.00092 2.08775 A7 2.01116 0.00004 0.00000 0.00088 0.00088 2.01204 A8 2.09385 0.00001 0.00000 0.00027 0.00027 2.09412 A9 2.09444 0.00000 0.00000 0.00029 0.00029 2.09474 A10 2.09465 -0.00005 0.00000 -0.00049 -0.00049 2.09415 A11 2.09514 -0.00006 0.00000 -0.00070 -0.00070 2.09444 A12 2.01145 0.00004 0.00000 0.00038 0.00037 2.01182 A13 2.09492 -0.00003 0.00000 -0.00008 -0.00008 2.09484 A14 2.11622 -0.00005 0.00000 -0.00024 -0.00024 2.11598 A15 2.00196 0.00007 0.00000 0.00090 0.00090 2.00286 A16 2.09450 -0.00004 0.00000 -0.00051 -0.00051 2.09399 A17 2.11628 -0.00003 0.00000 -0.00008 -0.00008 2.11620 A18 2.00199 0.00006 0.00000 0.00081 0.00081 2.00280 D1 0.00085 -0.00006 0.00000 -0.00083 -0.00083 0.00002 D2 2.96423 0.00001 0.00000 -0.00257 -0.00257 2.96165 D3 -2.96434 -0.00001 0.00000 0.00224 0.00224 -2.96210 D4 -0.00096 0.00005 0.00000 0.00050 0.00050 -0.00047 D5 2.95065 -0.00004 0.00000 0.00012 0.00012 2.95077 D6 -0.60519 -0.00003 0.00000 0.00197 0.00197 -0.60321 D7 -0.01226 0.00000 0.00000 0.00310 0.00310 -0.00916 D8 2.71509 0.00000 0.00000 0.00496 0.00495 2.72004 D9 -2.94928 -0.00010 0.00000 -0.00240 -0.00240 -2.95168 D10 0.60746 -0.00009 0.00000 -0.00319 -0.00319 0.60426 D11 0.01182 -0.00002 0.00000 -0.00404 -0.00404 0.00778 D12 -2.71463 -0.00002 0.00000 -0.00483 -0.00483 -2.71946 D13 -0.00188 0.00010 0.00000 0.00170 0.00170 -0.00018 D14 2.69594 -0.00006 0.00000 -0.00030 -0.00030 2.69564 D15 -2.69510 -0.00005 0.00000 -0.00218 -0.00218 -2.69728 D16 0.00272 -0.00021 0.00000 -0.00418 -0.00418 -0.00146 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.007729 0.001800 NO RMS Displacement 0.003140 0.001200 NO Predicted change in Energy=-2.239340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011875 -0.010420 0.011767 2 6 0 0.010762 -0.009383 1.409346 3 1 0 0.981184 -0.037023 -0.511452 4 1 0 0.979283 -0.035194 1.934048 5 6 0 -1.598774 2.173246 1.405037 6 1 0 -2.551227 2.158529 1.955595 7 1 0 -0.745552 2.597213 1.953994 8 6 0 -1.599767 2.171457 0.022078 9 1 0 -2.552962 2.155151 -0.527086 10 1 0 -0.747738 2.595355 -0.528970 11 6 0 -1.144833 0.231510 -0.704424 12 1 0 -1.094341 0.404657 -1.788255 13 1 0 -2.125262 -0.108394 -0.337124 14 6 0 -1.146796 0.234110 2.123794 15 1 0 -1.096734 0.407828 3.207699 16 1 0 -2.126822 -0.106582 1.756463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397581 0.000000 3 H 1.101828 2.152196 0.000000 4 H 2.152128 1.101821 2.445501 0.000000 5 C 3.050212 2.711918 3.900565 3.435613 0.000000 6 H 3.879730 3.400297 4.835773 4.156607 1.100226 7 H 3.338517 2.768212 3.999905 3.147224 1.099586 8 C 2.712579 3.045388 3.438510 3.895694 1.382961 9 H 3.399772 3.873972 4.158853 4.830273 2.154971 10 H 2.767575 3.334224 3.149427 3.996103 2.154720 11 C 1.381822 2.421044 2.151580 3.397724 2.902797 12 H 2.153156 3.408422 2.476512 4.283564 3.685034 13 H 2.167644 2.760899 3.112153 3.847308 2.918595 14 C 2.421358 1.381907 3.397990 2.151451 2.116871 15 H 3.408508 2.152832 4.283423 2.475540 2.572613 16 H 2.761745 2.167764 3.848113 3.111995 2.366422 6 7 8 9 10 6 H 0.000000 7 H 1.858201 0.000000 8 C 2.154979 2.154821 0.000000 9 H 2.482683 3.101275 1.100194 0.000000 10 H 3.101040 2.482966 1.099680 1.858122 0.000000 11 C 3.573101 3.580945 2.120888 2.390538 2.403379 12 H 4.383491 4.351251 2.579601 2.604295 2.550508 13 H 3.252222 3.804357 2.367043 2.311417 3.040499 14 C 2.388327 2.402933 2.894082 3.562985 3.573777 15 H 2.597743 2.547256 3.675815 4.372911 4.343934 16 H 2.313115 3.042603 2.911244 3.242164 3.798096 11 12 13 14 15 11 C 0.000000 12 H 1.098735 0.000000 13 H 1.100766 1.852512 0.000000 14 C 2.828220 3.916116 2.670360 0.000000 15 H 3.916390 4.995955 3.726945 1.098878 0.000000 16 H 2.671062 3.727252 2.093588 1.100660 1.852507 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 1.274194 -0.666924 -0.286678 2 6 0 1.236911 0.730159 -0.285349 3 1 0 1.874788 -1.174358 -1.058574 4 1 0 1.809563 1.270272 -1.056294 5 6 0 -1.473804 0.656379 -0.252510 6 1 0 -2.031723 1.192247 0.529839 7 1 0 -1.334136 1.209789 -1.192362 8 6 0 -1.437514 -0.726105 -0.251680 9 1 0 -1.966411 -1.289576 0.531387 10 1 0 -1.270314 -1.272357 -1.191334 11 6 0 0.421212 -1.405790 0.510773 12 1 0 0.337887 -2.492006 0.367909 13 1 0 0.115617 -1.046932 1.505519 14 6 0 0.345524 1.421416 0.512937 15 1 0 0.205970 2.502206 0.371686 16 1 0 0.059619 1.045906 1.507272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778182 3.8574285 2.4536792 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0046891378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.640921 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.917149 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.244D-01 DiagD=F ESCF= 5.998337 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.617D-02 DiagD=F ESCF= -0.978172 Diff=-0.698D+01 RMSDP= 0.721D-02. It= 5 PL= 0.507D-02 DiagD=F ESCF= 3.115088 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050251 Diff=-0.648D-01 RMSDP= 0.176D-02. It= 7 PL= 0.501D-03 DiagD=F ESCF= 3.036686 Diff=-0.136D-01 RMSDP= 0.553D-03. It= 8 PL= 0.178D-03 DiagD=F ESCF= 3.039039 Diff= 0.235D-02 RMSDP= 0.373D-03. It= 9 PL= 0.116D-03 DiagD=F ESCF= 3.038390 Diff=-0.649D-03 RMSDP= 0.668D-03. It= 10 PL= 0.690D-04 DiagD=F ESCF= 3.036974 Diff=-0.142D-02 RMSDP= 0.130D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037658 Diff= 0.684D-03 RMSDP= 0.713D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.037634 Diff=-0.245D-04 RMSDP= 0.117D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.037589 Diff=-0.449D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.587D-05 DiagD=F ESCF= 3.037607 Diff= 0.185D-04 RMSDP= 0.160D-04. It= 15 PL= 0.633D-05 DiagD=F ESCF= 3.037608 Diff= 0.625D-06 RMSDP= 0.618D-04. It= 16 PL= 0.301D-05 DiagD=F ESCF= 3.037595 Diff=-0.130D-04 RMSDP= 0.350D-05. It= 17 PL= 0.582D-05 DiagD=F ESCF= 3.037605 Diff= 0.995D-05 RMSDP= 0.566D-05. It= 18 PL= 0.206D-05 DiagD=F ESCF= 3.037605 Diff=-0.140D-06 RMSDP= 0.692D-05. It= 19 PL= 0.943D-06 DiagD=F ESCF= 3.037605 Diff=-0.166D-06 RMSDP= 0.231D-05. It= 20 PL= 0.574D-06 DiagD=F ESCF= 3.037605 Diff= 0.368D-07 RMSDP= 0.148D-05. 3-point extrapolation. It= 21 PL= 0.395D-06 DiagD=F ESCF= 3.037605 Diff=-0.104D-07 RMSDP= 0.322D-05. It= 22 PL= 0.153D-05 DiagD=F ESCF= 3.037605 Diff=-0.822D-08 RMSDP= 0.161D-05. It= 23 PL= 0.590D-06 DiagD=F ESCF= 3.037605 Diff= 0.158D-07 RMSDP= 0.141D-05. It= 24 PL= 0.371D-06 DiagD=F ESCF= 3.037605 Diff=-0.908D-08 RMSDP= 0.317D-05. It= 25 PL= 0.267D-06 DiagD=F ESCF= 3.037605 Diff=-0.296D-07 RMSDP= 0.370D-06. It= 26 PL= 0.160D-06 DiagD=F ESCF= 3.037605 Diff= 0.187D-07 RMSDP= 0.151D-06. It= 27 PL= 0.471D-07 DiagD=F ESCF= 3.037605 Diff=-0.116D-09 RMSDP= 0.165D-06. It= 28 PL= 0.330D-07 DiagD=F ESCF= 3.037605 Diff=-0.102D-09 RMSDP= 0.609D-07. Energy= 0.111632102931 NIter= 29. Dipole moment= -0.216215 -0.005033 0.048793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082323 0.000244937 0.000084620 2 6 0.000080184 0.000189255 -0.000107899 3 1 0.000003801 -0.000104935 0.000009882 4 1 0.000013062 -0.000125585 -0.000008608 5 6 0.000030136 -0.000215796 -0.000205247 6 1 -0.000027400 0.000089274 0.000004728 7 1 0.000024943 -0.000007181 0.000003272 8 6 -0.000007894 0.000346441 -0.000135760 9 1 -0.000011644 0.000024469 0.000002259 10 1 -0.000012104 -0.000092009 0.000017447 11 6 -0.000021954 -0.000070806 0.000225814 12 1 0.000007893 0.000071753 -0.000034560 13 1 0.000008828 -0.000111092 -0.000065193 14 6 0.000058853 -0.000032210 0.000151687 15 1 -0.000008031 -0.000056250 0.000047794 16 1 -0.000056352 -0.000150265 0.000009764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346441 RMS 0.000106124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255918 RMS 0.000079787 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.06515 0.00687 0.01529 0.01821 0.01958 Eigenvalues --- 0.02107 0.02364 0.02428 0.02444 0.02559 Eigenvalues --- 0.02595 0.02710 0.02762 0.03100 0.03380 Eigenvalues --- 0.06782 0.11725 0.13647 0.14639 0.14762 Eigenvalues --- 0.14893 0.15387 0.15541 0.15858 0.15946 Eigenvalues --- 0.16032 0.16651 0.20586 0.31335 0.31724 Eigenvalues --- 0.31840 0.32627 0.32935 0.33114 0.33433 Eigenvalues --- 0.33538 0.33862 0.33968 0.42860 0.49436 Eigenvalues --- 0.51302 0.686611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07555 0.00075 0.12924 -0.10502 -0.11182 R6 R7 R8 R9 R10 1 0.00071 0.12264 -0.12207 -0.11431 -0.01121 R11 R12 R13 R14 R15 1 -0.00884 -0.12240 0.40140 0.26446 0.05985 R16 R17 R18 R19 R20 1 0.10792 0.05934 -0.01100 -0.01271 0.37752 R21 R22 R23 R24 R25 1 0.22459 0.06007 0.10005 0.06491 -0.00557 R26 R27 R28 A1 A2 1 -0.01221 -0.01218 -0.01049 -0.05667 0.05836 A3 A4 A5 A6 A7 1 -0.00081 -0.05266 0.04984 0.00378 -0.00486 A8 A9 A10 A11 A12 1 0.05772 0.05399 0.06059 0.06005 -0.00327 A13 A14 A15 A16 A17 1 0.04655 0.05106 0.01021 0.05418 0.04764 A18 D1 D2 D3 D4 1 0.01087 0.00138 0.00752 -0.00383 0.00232 D5 D6 D7 D8 D9 1 -0.08038 0.22721 -0.08011 0.22749 0.09368 D10 D11 D12 D13 D14 1 -0.22614 0.09426 -0.22556 -0.00755 0.29056 D15 D16 1 -0.27936 0.01875 RFO step: Lambda0=1.956739076D-09 Lambda=-5.65559433D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218592 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64104 -0.00011 0.00000 -0.00011 -0.00011 2.64094 R2 2.08215 0.00000 0.00000 -0.00003 -0.00003 2.08213 R3 5.12603 0.00002 0.00000 -0.00065 -0.00065 5.12538 R4 5.22996 0.00005 0.00000 -0.00064 -0.00064 5.22932 R5 2.61127 -0.00005 0.00000 -0.00012 -0.00012 2.61114 R6 2.08214 0.00001 0.00000 0.00000 0.00000 2.08214 R7 5.12478 -0.00005 0.00000 0.00001 0.00001 5.12479 R8 5.23116 -0.00015 0.00000 -0.00222 -0.00222 5.22894 R9 2.61143 0.00009 0.00000 -0.00013 -0.00013 2.61129 R10 2.07913 0.00001 0.00000 0.00002 0.00002 2.07914 R11 2.07792 0.00009 0.00000 0.00011 0.00011 2.07802 R12 2.61342 0.00001 0.00000 -0.00019 -0.00019 2.61323 R13 4.00031 0.00009 0.00000 0.00376 0.00376 4.00406 R14 4.86153 0.00020 0.00000 0.00553 0.00553 4.86707 R15 4.47189 0.00005 0.00000 0.00413 0.00413 4.47601 R16 4.51328 0.00004 0.00000 0.00359 0.00359 4.51687 R17 4.54088 -0.00008 0.00000 -0.00030 -0.00030 4.54059 R18 2.07907 -0.00002 0.00000 0.00004 0.00004 2.07911 R19 2.07809 -0.00009 0.00000 -0.00007 -0.00007 2.07802 R20 4.00790 -0.00008 0.00000 -0.00257 -0.00257 4.00533 R21 4.87474 -0.00014 0.00000 -0.00638 -0.00638 4.86836 R22 4.47306 0.00011 0.00000 0.00326 0.00325 4.47632 R23 4.51746 0.00007 0.00000 0.00029 0.00029 4.51775 R24 4.54173 0.00005 0.00000 -0.00049 -0.00049 4.54124 R25 2.07631 0.00013 0.00000 0.00019 0.00019 2.07650 R26 2.08015 -0.00004 0.00000 0.00000 0.00001 2.08015 R27 2.07658 -0.00008 0.00000 0.00001 0.00001 2.07659 R28 2.07995 0.00007 0.00000 0.00022 0.00022 2.08017 A1 2.06642 -0.00007 0.00000 -0.00027 -0.00027 2.06615 A2 2.11472 0.00011 0.00000 0.00020 0.00020 2.11492 A3 2.08808 -0.00002 0.00000 0.00039 0.00039 2.08846 A4 2.06632 0.00001 0.00000 -0.00023 -0.00023 2.06609 A5 2.11507 -0.00008 0.00000 -0.00003 -0.00003 2.11504 A6 2.08775 0.00008 0.00000 0.00067 0.00067 2.08842 A7 2.01204 -0.00002 0.00000 -0.00050 -0.00050 2.01154 A8 2.09412 -0.00001 0.00000 0.00013 0.00013 2.09425 A9 2.09474 -0.00006 0.00000 -0.00004 -0.00004 2.09469 A10 2.09415 0.00003 0.00000 0.00012 0.00012 2.09428 A11 2.09444 0.00004 0.00000 0.00028 0.00028 2.09472 A12 2.01182 0.00000 0.00000 -0.00024 -0.00024 2.01158 A13 2.09484 -0.00007 0.00000 -0.00019 -0.00019 2.09465 A14 2.11598 0.00005 0.00000 0.00017 0.00017 2.11614 A15 2.00286 0.00000 0.00000 -0.00047 -0.00047 2.00238 A16 2.09399 0.00009 0.00000 0.00054 0.00054 2.09453 A17 2.11620 -0.00006 0.00000 -0.00008 -0.00008 2.11611 A18 2.00280 -0.00002 0.00000 -0.00047 -0.00047 2.00232 D1 0.00002 0.00003 0.00000 -0.00016 -0.00016 -0.00014 D2 2.96165 0.00008 0.00000 0.00251 0.00251 2.96416 D3 -2.96210 -0.00006 0.00000 -0.00222 -0.00222 -2.96432 D4 -0.00047 -0.00002 0.00000 0.00044 0.00044 -0.00002 D5 2.95077 0.00009 0.00000 -0.00039 -0.00039 2.95037 D6 -0.60321 0.00002 0.00000 -0.00191 -0.00191 -0.60513 D7 -0.00916 -0.00001 0.00000 -0.00242 -0.00242 -0.01158 D8 2.72004 -0.00008 0.00000 -0.00393 -0.00394 2.71611 D9 -2.95168 0.00006 0.00000 0.00093 0.00093 -2.95075 D10 0.60426 0.00005 0.00000 0.00108 0.00108 0.60534 D11 0.00778 0.00010 0.00000 0.00354 0.00354 0.01132 D12 -2.71946 0.00009 0.00000 0.00369 0.00369 -2.71577 D13 -0.00018 -0.00014 0.00000 -0.00006 -0.00006 -0.00024 D14 2.69564 0.00004 0.00000 0.00029 0.00029 2.69593 D15 -2.69728 0.00008 0.00000 0.00113 0.00113 -2.69615 D16 -0.00146 0.00026 0.00000 0.00148 0.00148 0.00002 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005200 0.001800 NO RMS Displacement 0.002186 0.001200 NO Predicted change in Energy=-2.826916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011470 -0.009240 0.012519 2 6 0 0.011339 -0.009094 1.410043 3 1 0 0.980492 -0.037164 -0.511130 4 1 0 0.980297 -0.037045 1.933826 5 6 0 -1.599457 2.172608 1.403041 6 1 0 -2.552209 2.158035 1.953105 7 1 0 -0.746631 2.596107 1.953087 8 6 0 -1.599577 2.172661 0.020182 9 1 0 -2.552392 2.157903 -0.529731 10 1 0 -0.746855 2.596178 -0.530012 11 6 0 -1.145636 0.232689 -0.702904 12 1 0 -1.095505 0.406860 -1.786691 13 1 0 -2.125625 -0.109273 -0.336330 14 6 0 -1.145876 0.233007 2.125385 15 1 0 -1.095723 0.407021 3.209243 16 1 0 -2.125815 -0.109194 1.758877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397524 0.000000 3 H 1.101814 2.151965 0.000000 4 H 2.151933 1.101821 2.444956 0.000000 5 C 3.047802 2.711924 3.899139 3.437939 0.000000 6 H 3.877550 3.400462 4.834390 4.159007 1.100236 7 H 3.335919 2.767036 3.998680 3.148991 1.099642 8 C 2.712236 3.047428 3.438369 3.898793 1.382859 9 H 3.400578 3.877024 4.159319 4.833922 2.154974 10 H 2.767237 3.335583 3.149377 3.998426 2.154770 11 C 1.381758 2.421074 2.151748 3.397748 2.899007 12 H 2.153065 3.408405 2.476686 4.283485 3.680519 13 H 2.167689 2.761606 3.111867 3.847801 2.917061 14 C 2.421225 1.381837 3.397888 2.151798 2.118860 15 H 3.408547 2.153105 4.283591 2.476640 2.575540 16 H 2.761837 2.167749 3.848021 3.111872 2.368605 6 7 8 9 10 6 H 0.000000 7 H 1.857961 0.000000 8 C 2.154973 2.154750 0.000000 9 H 2.482836 3.101158 1.100217 0.000000 10 H 3.101151 2.483099 1.099643 1.857969 0.000000 11 C 3.569283 3.577603 2.119530 2.390689 2.403123 12 H 4.378889 4.347465 2.576224 2.601656 2.548316 13 H 3.250256 3.802912 2.368765 2.315085 3.042694 14 C 2.390227 2.402775 2.898272 3.568354 3.576999 15 H 2.601016 2.547919 3.679873 4.378059 4.346969 16 H 2.315137 3.042782 2.916650 3.249526 3.802575 11 12 13 14 15 11 C 0.000000 12 H 1.098836 0.000000 13 H 1.100769 1.852319 0.000000 14 C 2.828289 3.916260 2.671535 0.000000 15 H 3.916348 4.995934 3.728049 1.098884 0.000000 16 H 2.671704 3.728123 2.095207 1.100777 1.852331 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 1.257438 -0.695737 -0.286410 2 6 0 1.253772 0.701782 -0.286334 3 1 0 1.847058 -1.217894 -1.056925 4 1 0 1.840775 1.227054 -1.056740 5 6 0 -1.457900 0.688045 -0.251980 6 1 0 -2.003582 1.236724 0.530133 7 1 0 -1.305305 1.238509 -1.191617 8 6 0 -1.454579 -0.694810 -0.251968 9 1 0 -1.997416 -1.246104 0.530260 10 1 0 -1.299326 -1.244583 -1.191575 11 6 0 0.387345 -1.413355 0.511850 12 1 0 0.277882 -2.497411 0.369434 13 1 0 0.092041 -1.047552 1.507177 14 6 0 0.379923 1.414924 0.511970 15 1 0 0.265217 2.498507 0.369714 16 1 0 0.086662 1.047648 1.507368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774079 3.8571185 2.4535511 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9989520971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.801255 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.430228 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071498 Diff=-0.359D+00 RMSDP= 0.246D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.025826 Diff=-0.457D-01 RMSDP= 0.259D-03. It= 5 PL= 0.555D-03 DiagD=F ESCF= 3.037729 Diff= 0.119D-01 RMSDP= 0.140D-03. It= 6 PL= 0.242D-03 DiagD=F ESCF= 3.037611 Diff=-0.118D-03 RMSDP= 0.159D-03. It= 7 PL= 0.598D-04 DiagD=F ESCF= 3.037510 Diff=-0.101D-03 RMSDP= 0.433D-04. It= 8 PL= 0.332D-04 DiagD=F ESCF= 3.037538 Diff= 0.277D-04 RMSDP= 0.327D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037533 Diff=-0.528D-05 RMSDP= 0.626D-04. It= 10 PL= 0.644D-04 DiagD=F ESCF= 3.037528 Diff=-0.517D-05 RMSDP= 0.415D-04. It= 11 PL= 0.244D-04 DiagD=F ESCF= 3.037537 Diff= 0.939D-05 RMSDP= 0.312D-04. It= 12 PL= 0.152D-04 DiagD=F ESCF= 3.037532 Diff=-0.482D-05 RMSDP= 0.660D-04. 3-point extrapolation. It= 13 PL= 0.269D-05 DiagD=F ESCF= 3.037518 Diff=-0.136D-04 RMSDP= 0.755D-05. It= 14 PL= 0.202D-05 DiagD=F ESCF= 3.037527 Diff= 0.854D-05 RMSDP= 0.552D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037526 Diff=-0.115D-05 RMSDP= 0.118D-04. It= 16 PL= 0.690D-06 DiagD=F ESCF= 3.037525 Diff=-0.435D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.454D-06 DiagD=F ESCF= 3.037526 Diff= 0.244D-06 RMSDP= 0.100D-05. It= 18 PL= 0.423D-06 DiagD=F ESCF= 3.037526 Diff= 0.150D-07 RMSDP= 0.688D-06. It= 19 PL= 0.216D-06 DiagD=F ESCF= 3.037526 Diff=-0.234D-07 RMSDP= 0.522D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037526 Diff=-0.133D-08 RMSDP= 0.395D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037526 Diff=-0.777D-09 RMSDP= 0.115D-05. It= 22 PL= 0.513D-06 DiagD=F ESCF= 3.037526 Diff=-0.262D-09 RMSDP= 0.446D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.037526 Diff= 0.531D-09 RMSDP= 0.337D-06. It= 24 PL= 0.992D-07 DiagD=F ESCF= 3.037526 Diff=-0.546D-09 RMSDP= 0.906D-06. It= 25 PL= 0.407D-07 DiagD=F ESCF= 3.037526 Diff=-0.241D-08 RMSDP= 0.367D-07. Energy= 0.111629198056 NIter= 26. Dipole moment= -0.215026 -0.000393 0.049535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067212 0.000038230 0.000141908 2 6 0.000053605 0.000017638 -0.000092403 3 1 0.000000781 -0.000004257 -0.000023273 4 1 -0.000005752 0.000000899 0.000025283 5 6 -0.000007265 0.000007749 0.000100388 6 1 -0.000010356 0.000000915 -0.000015954 7 1 0.000021440 -0.000040121 -0.000019169 8 6 -0.000002164 0.000016396 -0.000115610 9 1 -0.000010635 -0.000005421 0.000011090 10 1 0.000017088 -0.000053290 0.000020929 11 6 -0.000127926 0.000040189 -0.000072940 12 1 0.000025717 -0.000012864 -0.000030951 13 1 0.000006651 0.000002858 0.000018537 14 6 -0.000064220 0.000004736 0.000068749 15 1 0.000026025 -0.000017185 0.000006181 16 1 0.000009799 0.000003527 -0.000022766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141908 RMS 0.000046888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122746 RMS 0.000026241 Search for a saddle point. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.06020 0.00903 0.01355 0.01949 0.01960 Eigenvalues --- 0.02103 0.02362 0.02432 0.02451 0.02551 Eigenvalues --- 0.02575 0.02702 0.02722 0.02892 0.03088 Eigenvalues --- 0.07435 0.11640 0.13259 0.14331 0.14667 Eigenvalues --- 0.14893 0.15353 0.15581 0.15861 0.15972 Eigenvalues --- 0.16009 0.16603 0.20753 0.31339 0.31716 Eigenvalues --- 0.31855 0.32616 0.32955 0.33128 0.33433 Eigenvalues --- 0.33539 0.33908 0.34050 0.42339 0.49449 Eigenvalues --- 0.51319 0.706481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.08022 0.00152 0.13755 -0.10209 -0.10031 R6 R7 R8 R9 R10 1 0.00026 0.13045 -0.10603 -0.11573 -0.01156 R11 R12 R13 R14 R15 1 -0.01228 -0.11946 0.39313 0.22715 0.07243 R16 R17 R18 R19 R20 1 0.10028 0.06483 -0.00942 -0.00905 0.39977 R21 R22 R23 R24 R25 1 0.24282 0.08293 0.11018 0.06518 -0.00842 R26 R27 R28 A1 A2 1 -0.00827 -0.01074 -0.01423 -0.05652 0.05990 A3 A4 A5 A6 A7 1 -0.00079 -0.05210 0.05526 -0.00350 -0.00243 A8 A9 A10 A11 A12 1 0.05555 0.05758 0.06152 0.05796 -0.00388 A13 A14 A15 A16 A17 1 0.05483 0.04744 0.00911 0.04577 0.05373 A18 D1 D2 D3 D4 1 0.01313 0.01106 0.00816 -0.00522 -0.00812 D5 D6 D7 D8 D9 1 -0.09467 0.22161 -0.10570 0.21059 0.11151 D10 D11 D12 D13 D14 1 -0.20865 0.10383 -0.21633 -0.00405 0.28974 D15 D16 1 -0.28555 0.00823 RFO step: Lambda0=1.013870440D-08 Lambda=-3.58557198D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046581 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 -0.00004 0.00000 -0.00010 -0.00010 2.64083 R2 2.08213 0.00001 0.00000 0.00005 0.00005 2.08217 R3 5.12538 0.00000 0.00000 -0.00107 -0.00107 5.12431 R4 5.22932 -0.00002 0.00000 -0.00207 -0.00207 5.22725 R5 2.61114 0.00012 0.00000 0.00022 0.00022 2.61136 R6 2.08214 0.00001 0.00000 0.00003 0.00003 2.08217 R7 5.12479 0.00000 0.00000 -0.00053 -0.00053 5.12427 R8 5.22894 -0.00004 0.00000 -0.00190 -0.00190 5.22704 R9 2.61129 0.00005 0.00000 0.00001 0.00001 2.61130 R10 2.07914 0.00000 0.00000 -0.00002 -0.00002 2.07912 R11 2.07802 0.00001 0.00000 0.00002 0.00002 2.07804 R12 2.61323 0.00009 0.00000 0.00016 0.00016 2.61339 R13 4.00406 0.00000 0.00000 0.00045 0.00045 4.00452 R14 4.86707 0.00003 0.00000 0.00138 0.00138 4.86845 R15 4.47601 0.00000 0.00000 0.00006 0.00006 4.47607 R16 4.51687 0.00001 0.00000 0.00077 0.00077 4.51764 R17 4.54059 -0.00001 0.00000 -0.00050 -0.00050 4.54008 R18 2.07911 0.00000 0.00000 0.00001 0.00001 2.07912 R19 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R20 4.00533 -0.00003 0.00000 -0.00082 -0.00082 4.00451 R21 4.86836 0.00002 0.00000 -0.00017 -0.00017 4.86819 R22 4.47632 0.00001 0.00000 -0.00031 -0.00031 4.47601 R23 4.51775 0.00000 0.00000 -0.00014 -0.00014 4.51761 R24 4.54124 -0.00002 0.00000 -0.00116 -0.00116 4.54008 R25 2.07650 0.00002 0.00000 0.00009 0.00009 2.07659 R26 2.08015 0.00000 0.00000 -0.00002 -0.00002 2.08014 R27 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07656 R28 2.08017 0.00000 0.00000 0.00000 0.00000 2.08017 A1 2.06615 0.00001 0.00000 0.00011 0.00011 2.06627 A2 2.11492 0.00003 0.00000 0.00007 0.00007 2.11499 A3 2.08846 -0.00003 0.00000 -0.00014 -0.00014 2.08832 A4 2.06609 0.00003 0.00000 0.00022 0.00022 2.06632 A5 2.11504 -0.00001 0.00000 -0.00010 -0.00010 2.11494 A6 2.08842 -0.00002 0.00000 -0.00007 -0.00007 2.08835 A7 2.01154 0.00002 0.00000 0.00021 0.00021 2.01174 A8 2.09425 -0.00001 0.00000 0.00001 0.00001 2.09426 A9 2.09469 -0.00002 0.00000 -0.00010 -0.00010 2.09459 A10 2.09428 -0.00001 0.00000 -0.00004 -0.00004 2.09423 A11 2.09472 -0.00002 0.00000 -0.00014 -0.00014 2.09458 A12 2.01158 0.00003 0.00000 0.00020 0.00020 2.01178 A13 2.09465 -0.00002 0.00000 -0.00022 -0.00022 2.09443 A14 2.11614 -0.00001 0.00000 -0.00005 -0.00005 2.11609 A15 2.00238 0.00003 0.00000 0.00017 0.00017 2.00256 A16 2.09453 -0.00002 0.00000 -0.00007 -0.00007 2.09446 A17 2.11611 -0.00002 0.00000 -0.00011 -0.00011 2.11600 A18 2.00232 0.00003 0.00000 0.00022 0.00022 2.00254 D1 -0.00014 0.00001 0.00000 0.00001 0.00001 -0.00013 D2 2.96416 0.00001 0.00000 0.00030 0.00030 2.96446 D3 -2.96432 -0.00001 0.00000 -0.00025 -0.00025 -2.96458 D4 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00001 D5 2.95037 0.00001 0.00000 0.00062 0.00062 2.95100 D6 -0.60513 0.00002 0.00000 0.00039 0.00039 -0.60474 D7 -0.01158 0.00000 0.00000 0.00033 0.00033 -0.01125 D8 2.71611 0.00000 0.00000 0.00009 0.00009 2.71620 D9 -2.95075 0.00000 0.00000 -0.00050 -0.00050 -2.95125 D10 0.60534 -0.00001 0.00000 -0.00065 -0.00065 0.60470 D11 0.01132 0.00000 0.00000 -0.00018 -0.00018 0.01114 D12 -2.71577 0.00000 0.00000 -0.00032 -0.00032 -2.71610 D13 -0.00024 0.00000 0.00000 0.00014 0.00014 -0.00009 D14 2.69593 0.00001 0.00000 0.00023 0.00023 2.69616 D15 -2.69615 0.00000 0.00000 -0.00020 -0.00020 -2.69635 D16 0.00002 0.00001 0.00000 -0.00012 -0.00012 -0.00010 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.742042D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,8) 2.7122 -DE/DX = 0.0 ! ! R4 R(1,10) 2.7672 -DE/DX = 0.0 ! ! R5 R(1,11) 1.3818 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R7 R(2,5) 2.7119 -DE/DX = 0.0 ! ! R8 R(2,7) 2.767 -DE/DX = 0.0 ! ! R9 R(2,14) 1.3818 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R12 R(5,8) 1.3829 -DE/DX = 0.0001 ! ! R13 R(5,14) 2.1189 -DE/DX = 0.0 ! ! R14 R(5,15) 2.5755 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3686 -DE/DX = 0.0 ! ! R16 R(6,14) 2.3902 -DE/DX = 0.0 ! ! R17 R(7,14) 2.4028 -DE/DX = 0.0 ! ! R18 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R19 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R20 R(8,11) 2.1195 -DE/DX = 0.0 ! ! R21 R(8,12) 2.5762 -DE/DX = 0.0 ! ! R22 R(8,13) 2.3688 -DE/DX = 0.0 ! ! R23 R(9,11) 2.3907 -DE/DX = 0.0 ! ! R24 R(10,11) 2.4031 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0988 -DE/DX = 0.0 ! ! R26 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R28 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3819 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.1759 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.6602 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3785 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.1828 -DE/DX = 0.0 ! ! A6 A(4,2,14) 119.6577 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2527 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9918 -DE/DX = 0.0 ! ! A9 A(7,5,8) 120.017 -DE/DX = 0.0 ! ! A10 A(5,8,9) 119.9932 -DE/DX = 0.0 ! ! A11 A(5,8,10) 120.0189 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.255 -DE/DX = 0.0 ! ! A13 A(1,11,12) 120.0145 -DE/DX = 0.0 ! ! A14 A(1,11,13) 121.2461 -DE/DX = 0.0 ! ! A15 A(12,11,13) 114.7281 -DE/DX = 0.0 ! ! A16 A(2,14,15) 120.0079 -DE/DX = 0.0 ! ! A17 A(2,14,16) 121.2444 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.7247 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.008 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 169.834 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) -169.8432 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) 169.0439 -DE/DX = 0.0 ! ! D6 D(2,1,11,13) -34.6712 -DE/DX = 0.0 ! ! D7 D(3,1,11,12) -0.6634 -DE/DX = 0.0 ! ! D8 D(3,1,11,13) 155.6215 -DE/DX = 0.0 ! ! D9 D(1,2,14,15) -169.0653 -DE/DX = 0.0 ! ! D10 D(1,2,14,16) 34.6837 -DE/DX = 0.0 ! ! D11 D(4,2,14,15) 0.6487 -DE/DX = 0.0 ! ! D12 D(4,2,14,16) -155.6023 -DE/DX = 0.0 ! ! D13 D(6,5,8,9) -0.0137 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) 154.4655 -DE/DX = 0.0 ! ! D15 D(7,5,8,9) -154.478 -DE/DX = 0.0 ! ! D16 D(7,5,8,10) 0.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011470 -0.009240 0.012519 2 6 0 0.011339 -0.009094 1.410043 3 1 0 0.980492 -0.037164 -0.511130 4 1 0 0.980297 -0.037045 1.933826 5 6 0 -1.599457 2.172608 1.403041 6 1 0 -2.552209 2.158035 1.953105 7 1 0 -0.746631 2.596107 1.953087 8 6 0 -1.599577 2.172661 0.020182 9 1 0 -2.552392 2.157903 -0.529731 10 1 0 -0.746855 2.596178 -0.530012 11 6 0 -1.145636 0.232689 -0.702904 12 1 0 -1.095505 0.406860 -1.786691 13 1 0 -2.125625 -0.109273 -0.336330 14 6 0 -1.145876 0.233007 2.125385 15 1 0 -1.095723 0.407021 3.209243 16 1 0 -2.125815 -0.109194 1.758877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397524 0.000000 3 H 1.101814 2.151965 0.000000 4 H 2.151933 1.101821 2.444956 0.000000 5 C 3.047802 2.711924 3.899139 3.437939 0.000000 6 H 3.877550 3.400462 4.834390 4.159007 1.100236 7 H 3.335919 2.767036 3.998680 3.148991 1.099642 8 C 2.712236 3.047428 3.438369 3.898793 1.382859 9 H 3.400578 3.877024 4.159319 4.833922 2.154974 10 H 2.767237 3.335583 3.149377 3.998426 2.154770 11 C 1.381758 2.421074 2.151748 3.397748 2.899007 12 H 2.153065 3.408405 2.476686 4.283485 3.680519 13 H 2.167689 2.761606 3.111867 3.847801 2.917061 14 C 2.421225 1.381837 3.397888 2.151798 2.118860 15 H 3.408547 2.153105 4.283591 2.476640 2.575540 16 H 2.761837 2.167749 3.848021 3.111872 2.368605 6 7 8 9 10 6 H 0.000000 7 H 1.857961 0.000000 8 C 2.154973 2.154750 0.000000 9 H 2.482836 3.101158 1.100217 0.000000 10 H 3.101151 2.483099 1.099643 1.857969 0.000000 11 C 3.569283 3.577603 2.119530 2.390689 2.403123 12 H 4.378889 4.347465 2.576224 2.601656 2.548316 13 H 3.250256 3.802912 2.368765 2.315085 3.042694 14 C 2.390227 2.402775 2.898272 3.568354 3.576999 15 H 2.601016 2.547919 3.679873 4.378059 4.346969 16 H 2.315137 3.042782 2.916650 3.249526 3.802575 11 12 13 14 15 11 C 0.000000 12 H 1.098836 0.000000 13 H 1.100769 1.852319 0.000000 14 C 2.828289 3.916260 2.671535 0.000000 15 H 3.916348 4.995934 3.728049 1.098884 0.000000 16 H 2.671704 3.728123 2.095207 1.100777 1.852331 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 1.257438 -0.695737 -0.286410 2 6 0 1.253772 0.701782 -0.286334 3 1 0 1.847058 -1.217894 -1.056925 4 1 0 1.840775 1.227054 -1.056740 5 6 0 -1.457900 0.688045 -0.251980 6 1 0 -2.003582 1.236724 0.530133 7 1 0 -1.305305 1.238509 -1.191617 8 6 0 -1.454579 -0.694810 -0.251968 9 1 0 -1.997416 -1.246104 0.530260 10 1 0 -1.299326 -1.244583 -1.191575 11 6 0 0.387345 -1.413355 0.511850 12 1 0 0.277882 -2.497411 0.369434 13 1 0 0.092041 -1.047552 1.507177 14 6 0 0.379923 1.414924 0.511970 15 1 0 0.265217 2.498507 0.369714 16 1 0 0.086662 1.047648 1.507368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774079 3.8571185 2.4535511 ********************************************************************** 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) Virtual (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 -- -1.36483 -1.17083 -1.10547 -0.89142 -0.80933 Alpha occ. eigenvalues -- -0.68408 -0.61837 -0.58398 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46894 -0.45569 -0.43854 -0.42471 Alpha occ. eigenvalues -- -0.32503 -0.32396 Alpha virt. eigenvalues -- 0.02319 0.03375 0.10687 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19152 0.20521 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165100 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878538 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878545 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895423 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892029 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895426 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892017 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169164 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897637 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890085 0.000000 0.000000 0.000000 14 C 0.000000 4.169087 0.000000 0.000000 15 H 0.000000 0.000000 0.897650 0.000000 16 H 0.000000 0.000000 0.000000 0.890096 Mulliken atomic charges: 1 1 C -0.165011 2 C -0.165100 3 H 0.121462 4 H 0.121455 5 C -0.212051 6 H 0.104577 7 H 0.107971 8 C -0.212139 9 H 0.104574 10 H 0.107983 11 C -0.169164 12 H 0.102363 13 H 0.109915 14 C -0.169087 15 H 0.102350 16 H 0.109904 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043549 2 C -0.043645 3 H 0.000000 4 H 0.000000 5 C 0.000497 6 H 0.000000 7 H 0.000000 8 C 0.000417 9 H 0.000000 10 H 0.000000 11 C 0.043113 12 H 0.000000 13 H 0.000000 14 C 0.043167 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,2,B3,1,A2,3,D1,0 C,2,B4,1,A3,3,D2,0 H,5,B5,2,A4,1,D3,0 H,5,B6,2,A5,1,D4,0 C,5,B7,2,A6,1,D5,0 H,8,B8,5,A7,2,D6,0 H,8,B9,5,A8,2,D7,0 C,1,B10,2,A9,5,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 C,2,B13,1,A12,11,D11,0 H,14,B14,2,A13,1,D12,0 H,14,B15,2,A14,1,D13,0 Variables: B1=1.39752367 B2=1.10181367 B3=1.10182083 B4=2.71192431 B5=1.10023565 B6=1.09964244 B7=1.38285932 B8=1.10021709 B9=1.09964321 B10=1.38175805 B11=1.09883647 B12=1.10076909 B13=1.38183707 B14=1.0988842 B15=1.10077685 A1=118.38191131 A2=118.37851139 A3=89.86007354 A4=120.15900948 A5=81.25049251 A6=90.15267349 A7=119.99322779 A8=120.01889573 A9=121.17587104 A10=120.01450842 A11=121.24611677 A12=121.18283865 A13=120.0078676 A14=121.24439798 D1=-0.00798474 D2=128.08672224 D3=125.43187101 D4=-120.37696347 D5=0.00345012 D6=125.55050452 D7=-79.97030481 D8=-41.74853478 D9=169.0439351 D10=-34.67121672 D11=-0.00127447 D12=-169.06530989 D13=34.68367585 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|26-Feb-2009|0||# opt=(ts,modred undant,noeigen) freq ram1 geom=connectivity||am1 unfreeze initial opt of diels alder||0,1|C,0.011469722,-0.0092399109,0.0125193928|C,0.01133 92335,-0.0090937185,1.410043047|H,0.9804921242,-0.0371643813,-0.511130 4534|H,0.9802973109,-0.0370447348,1.9338255734|C,-1.5994566443,2.17260 76946,1.4030414274|H,-2.5522086563,2.1580345322,1.9531048032|H,-0.7466 312991,2.5961073474,1.9530873025|C,-1.5995772526,2.1726610813,0.020182 1156|H,-2.5523915606,2.1579027243,-0.5297312786|H,-0.7468548199,2.5961 779813,-0.5300115491|C,-1.1456364869,0.2326891757,-0.7029041541|H,-1.0 955051428,0.4068599782,-1.7866905604|H,-2.1256250542,-0.1092729494,-0. 3363296034|C,-1.1458762041,0.2330068079,2.1253845436|H,-1.0957228596,0 .4070214388,3.2092434102|H,-2.125815413,-0.1091935554,1.7588770561||Ve rsion=IA32W-G03RevE.01|State=1-A|HF=0.1116292|RMSD=0.000e+000|RMSF=4.6 89e-005|Thermal=0.|Dipole=-0.1657374,0.1456746,0.000143|PG=C01 [X(C6H1 0)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 26 17:45:57 2009. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO 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=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; --------------------------------------- am1 unfreeze initial opt of diels alder --------------------------------------- Redundant internal coordinates taken from checkpoint file: C:\G03W\Scratch\jban_diels_first_opt_am1_unfreeze_clean.chk Charge = 0 Multiplicity = 1 C,0,0.011469722,-0.0092399109,0.0125193928 C,0,0.0113392335,-0.0090937185,1.410043047 H,0,0.9804921242,-0.0371643813,-0.5111304534 H,0,0.9802973109,-0.0370447348,1.9338255734 C,0,-1.5994566443,2.1726076946,1.4030414274 H,0,-2.5522086563,2.1580345322,1.9531048032 H,0,-0.7466312991,2.5961073474,1.9530873025 C,0,-1.5995772526,2.1726610813,0.0201821156 H,0,-2.5523915606,2.1579027243,-0.5297312786 H,0,-0.7468548199,2.5961779813,-0.5300115491 C,0,-1.1456364869,0.2326891757,-0.7029041541 H,0,-1.0955051428,0.4068599782,-1.7866905604 H,0,-2.1256250542,-0.1092729494,-0.3363296034 C,0,-1.1458762041,0.2330068079,2.1253845436 H,0,-1.0957228596,0.4070214388,3.2092434102 H,0,-2.125815413,-0.1091935554,1.7588770561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.7122 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.7672 calculate D2E/DX2 analytically ! ! R5 R(1,11) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.7119 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.767 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.1189 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.5755 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3686 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.3902 calculate D2E/DX2 analytically ! ! R17 R(7,14) 2.4028 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R19 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R20 R(8,11) 2.1195 calculate D2E/DX2 analytically ! ! R21 R(8,12) 2.5762 calculate D2E/DX2 analytically ! ! R22 R(8,13) 2.3688 calculate D2E/DX2 analytically ! ! R23 R(9,11) 2.3907 calculate D2E/DX2 analytically ! ! R24 R(10,11) 2.4031 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0988 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.1008 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3819 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.1759 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 119.6602 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.1828 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 119.6577 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2527 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9918 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 120.017 calculate D2E/DX2 analytically ! ! A10 A(5,8,9) 119.9932 calculate D2E/DX2 analytically ! ! A11 A(5,8,10) 120.0189 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.255 calculate D2E/DX2 analytically ! ! A13 A(1,11,12) 120.0145 calculate D2E/DX2 analytically ! ! A14 A(1,11,13) 121.2461 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 114.7281 calculate D2E/DX2 analytically ! ! A16 A(2,14,15) 120.0079 calculate D2E/DX2 analytically ! ! A17 A(2,14,16) 121.2444 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.7247 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.008 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 169.834 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) -169.8432 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,12) 169.0439 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,13) -34.6712 calculate D2E/DX2 analytically ! ! D7 D(3,1,11,12) -0.6634 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,13) 155.6215 calculate D2E/DX2 analytically ! ! D9 D(1,2,14,15) -169.0653 calculate D2E/DX2 analytically ! ! D10 D(1,2,14,16) 34.6837 calculate D2E/DX2 analytically ! ! D11 D(4,2,14,15) 0.6487 calculate D2E/DX2 analytically ! ! D12 D(4,2,14,16) -155.6023 calculate D2E/DX2 analytically ! ! D13 D(6,5,8,9) -0.0137 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) 154.4655 calculate D2E/DX2 analytically ! ! D15 D(7,5,8,9) -154.478 calculate D2E/DX2 analytically ! ! D16 D(7,5,8,10) 0.0012 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 0.011470 -0.009240 0.012519 2 6 0 0.011339 -0.009094 1.410043 3 1 0 0.980492 -0.037164 -0.511130 4 1 0 0.980297 -0.037045 1.933826 5 6 0 -1.599457 2.172608 1.403041 6 1 0 -2.552209 2.158035 1.953105 7 1 0 -0.746631 2.596107 1.953087 8 6 0 -1.599577 2.172661 0.020182 9 1 0 -2.552392 2.157903 -0.529731 10 1 0 -0.746855 2.596178 -0.530012 11 6 0 -1.145636 0.232689 -0.702904 12 1 0 -1.095505 0.406860 -1.786691 13 1 0 -2.125625 -0.109273 -0.336330 14 6 0 -1.145876 0.233007 2.125385 15 1 0 -1.095723 0.407021 3.209243 16 1 0 -2.125815 -0.109194 1.758877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397524 0.000000 3 H 1.101814 2.151965 0.000000 4 H 2.151933 1.101821 2.444956 0.000000 5 C 3.047802 2.711924 3.899139 3.437939 0.000000 6 H 3.877550 3.400462 4.834390 4.159007 1.100236 7 H 3.335919 2.767036 3.998680 3.148991 1.099642 8 C 2.712236 3.047428 3.438369 3.898793 1.382859 9 H 3.400578 3.877024 4.159319 4.833922 2.154974 10 H 2.767237 3.335583 3.149377 3.998426 2.154770 11 C 1.381758 2.421074 2.151748 3.397748 2.899007 12 H 2.153065 3.408405 2.476686 4.283485 3.680519 13 H 2.167689 2.761606 3.111867 3.847801 2.917061 14 C 2.421225 1.381837 3.397888 2.151798 2.118860 15 H 3.408547 2.153105 4.283591 2.476640 2.575540 16 H 2.761837 2.167749 3.848021 3.111872 2.368605 6 7 8 9 10 6 H 0.000000 7 H 1.857961 0.000000 8 C 2.154973 2.154750 0.000000 9 H 2.482836 3.101158 1.100217 0.000000 10 H 3.101151 2.483099 1.099643 1.857969 0.000000 11 C 3.569283 3.577603 2.119530 2.390689 2.403123 12 H 4.378889 4.347465 2.576224 2.601656 2.548316 13 H 3.250256 3.802912 2.368765 2.315085 3.042694 14 C 2.390227 2.402775 2.898272 3.568354 3.576999 15 H 2.601016 2.547919 3.679873 4.378059 4.346969 16 H 2.315137 3.042782 2.916650 3.249526 3.802575 11 12 13 14 15 11 C 0.000000 12 H 1.098836 0.000000 13 H 1.100769 1.852319 0.000000 14 C 2.828289 3.916260 2.671535 0.000000 15 H 3.916348 4.995934 3.728049 1.098884 0.000000 16 H 2.671704 3.728123 2.095207 1.100777 1.852331 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 1.257438 -0.695737 -0.286410 2 6 0 1.253772 0.701782 -0.286334 3 1 0 1.847058 -1.217894 -1.056925 4 1 0 1.840775 1.227054 -1.056740 5 6 0 -1.457900 0.688045 -0.251980 6 1 0 -2.003582 1.236724 0.530133 7 1 0 -1.305305 1.238509 -1.191617 8 6 0 -1.454579 -0.694810 -0.251968 9 1 0 -1.997416 -1.246104 0.530260 10 1 0 -1.299326 -1.244583 -1.191575 11 6 0 0.387345 -1.413355 0.511850 12 1 0 0.277882 -2.497411 0.369434 13 1 0 0.092041 -1.047552 1.507177 14 6 0 0.379923 1.414924 0.511970 15 1 0 0.265217 2.498507 0.369714 16 1 0 0.086662 1.047648 1.507368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774079 3.8571185 2.4535511 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9989520971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: C:\G03W\Scratch\jban_diels_first_opt_am1_unfreeze_clean.chk Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788194 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427520 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070875 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025945 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037717 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037609 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037513 Diff=-0.962D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037538 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037533 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.646D-04 DiagD=F ESCF= 3.037528 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037537 Diff= 0.950D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037532 Diff=-0.489D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037518 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037527 Diff= 0.872D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037526 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.680D-06 DiagD=F ESCF= 3.037525 Diff=-0.440D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.452D-06 DiagD=F ESCF= 3.037526 Diff= 0.247D-06 RMSDP= 0.998D-06. It= 18 PL= 0.423D-06 DiagD=F ESCF= 3.037526 Diff= 0.151D-07 RMSDP= 0.687D-06. It= 19 PL= 0.213D-06 DiagD=F ESCF= 3.037526 Diff=-0.235D-07 RMSDP= 0.520D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037526 Diff=-0.133D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037526 Diff=-0.768D-09 RMSDP= 0.117D-05. It= 22 PL= 0.537D-06 DiagD=F ESCF= 3.037526 Diff=-0.253D-09 RMSDP= 0.443D-06. It= 23 PL= 0.136D-06 DiagD=F ESCF= 3.037526 Diff= 0.520D-09 RMSDP= 0.335D-06. It= 24 PL= 0.972D-07 DiagD=F ESCF= 3.037526 Diff=-0.558D-09 RMSDP= 0.830D-06. It= 25 PL= 0.491D-07 DiagD=F ESCF= 3.037526 Diff=-0.206D-08 RMSDP= 0.526D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 40 J= 5 Difference= 7.2032490564D-05 Max difference between analytic and numerical forces: I= 14 Difference= 9.1285594756D-05 Energy= 0.111629198056 NIter= 26. Dipole moment= -0.215026 -0.000393 0.049535 ********************************************************************** 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) Virtual (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 -- -1.36483 -1.17083 -1.10547 -0.89142 -0.80933 Alpha occ. eigenvalues -- -0.68408 -0.61837 -0.58398 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46894 -0.45569 -0.43854 -0.42471 Alpha occ. eigenvalues -- -0.32503 -0.32396 Alpha virt. eigenvalues -- 0.02319 0.03375 0.10687 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19152 0.20521 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165100 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878538 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878545 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895423 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892029 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895426 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892017 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169164 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897637 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890085 0.000000 0.000000 0.000000 14 C 0.000000 4.169087 0.000000 0.000000 15 H 0.000000 0.000000 0.897650 0.000000 16 H 0.000000 0.000000 0.000000 0.890096 Mulliken atomic charges: 1 1 C -0.165011 2 C -0.165100 3 H 0.121462 4 H 0.121455 5 C -0.212051 6 H 0.104577 7 H 0.107971 8 C -0.212139 9 H 0.104574 10 H 0.107983 11 C -0.169164 12 H 0.102363 13 H 0.109915 14 C -0.169087 15 H 0.102350 16 H 0.109904 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043549 2 C -0.043645 3 H 0.000000 4 H 0.000000 5 C 0.000497 6 H 0.000000 7 H 0.000000 8 C 0.000417 9 H 0.000000 10 H 0.000000 11 C 0.043113 12 H 0.000000 13 H 0.000000 14 C 0.043167 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.168710 2 C -0.168937 3 H 0.101565 4 H 0.101562 5 C -0.128903 6 H 0.064532 7 H 0.052422 8 C -0.128902 9 H 0.064505 10 H 0.052424 11 C -0.033037 12 H 0.067270 13 H 0.044933 14 C -0.032848 15 H 0.067268 16 H 0.044907 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067145 2 C -0.067375 3 H 0.000000 4 H 0.000000 5 C -0.011948 6 H 0.000000 7 H 0.000000 8 C -0.011973 9 H 0.000000 10 H 0.000000 11 C 0.079166 12 H 0.000000 13 H 0.000000 14 C 0.079327 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -955.7743 -9.2855 -5.6840 -1.3414 0.0199 0.1464 Low frequencies --- 1.2165 146.7154 246.8560 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3269786 1.4099679 1.2382987 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 -- -955.7743 146.7152 246.8559 Red. masses -- 6.2250 1.9520 4.8582 Frc consts -- 3.3504 0.0248 0.1744 IR Inten -- 5.5585 0.2700 0.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 2 6 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 3 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 4 1 0.12 0.05 0.13 -0.02 -0.09 -0.11 -0.22 -0.04 -0.09 5 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 6 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 7 1 -0.22 -0.06 -0.08 -0.22 0.23 0.29 -0.20 0.27 0.02 8 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 9 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 10 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 11 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 12 1 -0.08 0.05 -0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 13 1 0.27 -0.08 0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 14 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 15 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 16 1 0.27 0.08 0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.0048 389.4632 421.8924 Red. masses -- 2.8215 2.8242 2.0647 Frc consts -- 0.1230 0.2524 0.2165 IR Inten -- 0.4620 0.0438 2.4938 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 3 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 4 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 6 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 7 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 8 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 9 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 10 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 11 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 12 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 13 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 14 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 15 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.08 -0.01 0.07 16 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.7531 629.5390 685.1479 Red. masses -- 3.5546 2.0818 1.0992 Frc consts -- 0.5357 0.4861 0.3040 IR Inten -- 0.8513 0.5515 1.2927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 2 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 3 1 -0.25 0.06 -0.25 -0.24 0.02 0.06 0.03 0.00 0.00 4 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 6 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 7 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 8 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 9 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.12 -0.29 10 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 11 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 12 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 13 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 14 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 15 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 16 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 -0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.2874 816.8220 875.9803 Red. masses -- 1.1442 1.2532 1.0229 Frc consts -- 0.3585 0.4926 0.4625 IR Inten -- 20.3412 0.3706 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.03 0.01 0.00 0.00 3 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 4 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 5 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 6 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 7 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 8 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 9 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 10 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 11 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 12 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 13 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 14 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 15 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 16 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1876 923.0363 938.2275 Red. masses -- 1.2177 1.1499 1.0718 Frc consts -- 0.6022 0.5772 0.5559 IR Inten -- 2.6207 28.8603 0.9445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.05 -0.01 -0.05 -0.01 0.00 0.01 2 6 -0.01 0.03 0.02 -0.05 0.01 -0.05 0.01 0.00 -0.01 3 1 -0.08 0.02 -0.07 0.38 -0.05 0.32 -0.01 -0.02 0.03 4 1 -0.08 -0.02 -0.07 0.38 0.05 0.32 0.01 -0.02 -0.03 5 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 0.05 6 1 0.28 0.05 0.13 0.09 -0.01 0.05 -0.42 -0.03 -0.22 7 1 0.27 0.00 0.09 0.09 0.04 0.04 0.49 0.04 0.14 8 6 0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 -0.05 9 1 0.28 -0.05 0.13 0.09 0.01 0.05 0.42 -0.03 0.22 10 1 0.27 0.00 0.09 0.09 -0.04 0.04 -0.49 0.03 -0.14 11 6 -0.03 0.01 -0.05 0.02 -0.01 0.03 0.00 0.00 0.01 12 1 -0.31 0.04 -0.01 -0.38 0.05 -0.13 0.01 -0.01 0.03 13 1 -0.35 0.20 -0.20 0.24 0.00 0.09 0.05 0.00 0.02 14 6 -0.03 -0.01 -0.05 0.02 0.01 0.03 0.00 0.00 -0.01 15 1 -0.31 -0.05 -0.01 -0.38 -0.05 -0.13 -0.01 -0.01 -0.03 16 1 -0.34 -0.20 -0.20 0.24 0.00 0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.0011 992.4996 1046.4709 Red. masses -- 1.4585 1.2840 1.0831 Frc consts -- 0.8320 0.7452 0.6988 IR Inten -- 4.6661 2.4605 1.3735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 2 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 3 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 4 1 -0.48 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 6 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 7 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 8 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 9 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 10 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 11 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 12 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 13 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 14 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 15 1 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 19 20 21 A A A Frequencies -- 1088.4951 1100.5732 1101.1076 Red. masses -- 1.5755 1.2127 1.3518 Frc consts -- 1.0998 0.8655 0.9657 IR Inten -- 0.1030 33.7100 1.5154 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.08 0.00 0.00 0.02 -0.02 0.04 0.02 2 6 -0.01 -0.06 0.08 0.00 -0.02 0.03 0.02 0.03 -0.01 3 1 0.01 -0.21 0.02 -0.01 0.02 0.00 0.00 0.14 -0.04 4 1 -0.01 -0.21 -0.02 -0.01 -0.07 -0.01 0.00 0.12 0.04 5 6 -0.04 -0.01 -0.01 -0.03 0.00 -0.02 -0.09 -0.02 -0.03 6 1 0.12 0.04 0.06 0.25 0.07 0.12 0.34 0.12 0.16 7 1 0.19 0.01 0.04 0.29 0.10 0.09 0.37 0.06 0.10 8 6 0.04 -0.01 0.01 -0.06 0.01 -0.03 0.07 -0.01 0.02 9 1 -0.12 0.04 -0.06 0.36 -0.11 0.18 -0.20 0.08 -0.10 10 1 -0.20 0.01 -0.04 0.40 -0.11 0.12 -0.22 0.02 -0.05 11 6 0.04 0.09 0.05 -0.07 0.03 -0.05 0.04 -0.06 0.01 12 1 0.21 0.11 -0.36 0.33 -0.04 0.12 -0.32 -0.01 0.04 13 1 -0.37 -0.23 0.02 0.38 -0.09 0.13 -0.16 0.17 -0.12 14 6 -0.04 0.09 -0.05 -0.05 -0.01 -0.04 -0.07 -0.06 -0.03 15 1 -0.21 0.11 0.36 0.19 0.04 0.13 0.43 0.01 0.02 16 1 0.37 -0.22 -0.02 0.29 0.01 0.07 0.31 0.19 0.17 22 23 24 A A A Frequencies -- 1170.4014 1208.2233 1267.8218 Red. masses -- 1.4782 1.1963 1.1692 Frc consts -- 1.1930 1.0289 1.1073 IR Inten -- 0.0804 0.2400 0.4075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 3 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 4 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.27 0.56 0.22 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 7 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 10 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 12 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 13 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 14 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 15 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 16 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.17 -0.10 25 26 27 A A A Frequencies -- 1353.6495 1370.7946 1393.1021 Red. masses -- 1.1955 1.2494 1.1027 Frc consts -- 1.2907 1.3832 1.2609 IR Inten -- 0.0221 0.4065 0.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 2 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 3 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 4 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 6 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.18 -0.12 7 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.17 0.10 8 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 9 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.18 0.12 10 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.07 0.17 -0.10 11 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 12 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.21 0.03 -0.40 13 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 14 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 15 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.21 0.02 0.40 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.5381 1484.1664 1540.8521 Red. masses -- 1.1156 1.8393 3.8015 Frc consts -- 1.2801 2.3871 5.3178 IR Inten -- 0.2736 0.9816 3.6533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 2 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 3 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.05 4 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.05 5 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 6 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 0.09 -0.11 0.33 7 1 -0.16 0.37 0.21 -0.08 0.04 0.04 0.28 -0.12 -0.18 8 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 9 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 10 1 0.16 0.37 -0.21 -0.08 -0.04 0.04 0.28 0.12 -0.18 11 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 12 1 -0.10 -0.01 0.18 -0.20 0.03 0.43 -0.21 0.00 0.09 13 1 -0.08 -0.18 0.04 -0.02 -0.42 0.07 -0.19 0.02 -0.08 14 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 15 1 0.10 -0.01 -0.18 -0.20 -0.03 0.43 -0.21 0.00 0.09 16 1 0.08 -0.18 -0.04 -0.03 0.42 0.07 -0.19 -0.03 -0.08 31 32 33 A A A Frequencies -- 1689.8860 1720.5915 3144.2581 Red. masses -- 6.6553 8.8690 1.0979 Frc consts -- 11.1978 15.4696 6.3949 IR Inten -- 3.8746 0.0646 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 3 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 0.05 -0.04 -0.06 4 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 5 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 6 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.35 7 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 8 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 9 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.25 0.26 -0.35 10 1 0.01 -0.01 0.01 -0.03 -0.03 0.19 0.06 -0.24 -0.38 11 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 12 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 13 1 -0.07 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 14 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 15 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 16 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 34 35 36 A A A Frequencies -- 3149.0641 3150.5037 3173.7897 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3899 6.3815 6.5787 IR Inten -- 3.0457 0.8315 7.7078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 3 1 0.13 -0.12 -0.17 -0.19 0.17 0.25 -0.04 0.03 0.05 4 1 0.14 0.13 -0.19 0.18 0.16 -0.24 -0.03 -0.03 0.04 5 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 6 1 0.02 -0.02 -0.03 -0.08 0.08 0.11 0.28 -0.30 -0.40 7 1 0.00 0.01 -0.02 -0.02 -0.07 0.12 0.05 0.22 -0.33 8 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.01 0.06 9 1 0.03 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 10 1 0.01 -0.02 -0.03 0.02 -0.07 -0.12 0.05 -0.22 -0.33 11 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.04 0.29 0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 13 1 -0.15 0.17 0.51 0.14 -0.16 -0.47 0.00 0.00 -0.02 14 6 0.01 0.04 -0.05 0.01 0.03 -0.04 0.00 0.00 0.00 15 1 0.04 -0.31 0.02 0.04 -0.27 0.02 -0.01 0.05 -0.01 16 1 -0.16 -0.18 0.54 -0.13 -0.15 0.44 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.4473 3183.2799 3187.0461 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4425 6.4825 6.2885 IR Inten -- 12.2103 42.1990 18.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 3 1 -0.33 0.28 0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 4 1 0.33 0.29 -0.43 -0.35 -0.31 0.45 -0.04 -0.04 0.06 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 6 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 7 1 0.00 0.01 -0.02 0.01 0.02 -0.05 -0.09 -0.28 0.49 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 9 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 10 1 0.00 0.01 0.03 0.01 -0.02 -0.04 -0.09 0.28 0.49 11 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 12 1 0.03 0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 13 1 -0.08 0.08 0.26 -0.07 0.07 0.22 -0.02 0.02 0.06 14 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 16 1 0.08 0.08 -0.26 -0.07 -0.07 0.22 -0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.9664 3198.1066 3198.5868 Red. masses -- 1.0514 1.0549 1.0511 Frc consts -- 6.3275 6.3567 6.3360 IR Inten -- 0.9380 5.5764 40.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.02 0.03 -0.02 -0.03 0.02 -0.02 -0.02 4 1 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.02 0.03 5 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 6 1 0.15 -0.15 -0.23 -0.08 0.07 0.11 -0.16 0.16 0.24 7 1 -0.06 -0.18 0.31 0.02 0.07 -0.12 0.05 0.17 -0.30 8 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 9 1 -0.16 -0.16 0.24 0.00 0.00 0.00 0.17 0.17 -0.26 10 1 0.06 -0.18 -0.32 0.00 0.02 0.02 -0.06 0.18 0.32 11 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 -0.03 0.02 12 1 0.04 0.40 0.06 -0.06 -0.54 -0.08 0.05 0.52 0.07 13 1 0.06 -0.09 -0.22 -0.07 0.11 0.25 0.08 -0.12 -0.28 14 6 0.01 -0.03 -0.02 0.02 -0.04 -0.02 0.01 -0.02 -0.01 15 1 -0.05 0.45 -0.07 -0.07 0.65 -0.09 -0.03 0.29 -0.04 16 1 -0.07 -0.10 0.25 -0.09 -0.14 0.32 -0.05 -0.07 0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 -- 412.28536 467.89882 735.56293 X 0.99964 -0.00103 -0.02690 Y 0.00103 1.00000 -0.00007 Z 0.02690 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21008 0.18511 0.11775 Rotational constants (GHZ): 4.37741 3.85712 2.45355 1 imaginary frequencies ignored. Zero-point vibrational energy 371800.2 (Joules/Mol) 88.86237 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.09 355.17 391.35 560.35 607.01 (Kelvin) 727.67 905.77 985.77 1049.28 1175.22 1260.34 1318.19 1328.04 1349.90 1415.76 1427.98 1505.64 1566.10 1583.48 1584.25 1683.94 1738.36 1824.11 1947.60 1972.27 2004.36 2007.87 2135.38 2216.94 2431.37 2475.54 4523.88 4530.80 4532.87 4566.37 4567.32 4580.02 4585.44 4598.28 4601.36 4602.05 Zero-point correction= 0.141611 (Hartree/Particle) Thermal correction to Energy= 0.147790 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112348 Sum of electronic and zero-point Energies= 0.253240 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.891 76.583 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.962 17.929 11.000 Vibration 1 0.617 1.906 2.714 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.725 1.583 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.423 0.886 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210727D-51 -51.676279 -118.989030 Total V=0 0.288548D+14 13.460218 30.993298 Vib (Bot) 0.534678D-64 -64.271908 -147.991537 Vib (Bot) 1 0.138336D+01 0.140934 0.324512 Vib (Bot) 2 0.791802D+00 -0.101384 -0.233444 Vib (Bot) 3 0.709779D+00 -0.148877 -0.342801 Vib (Bot) 4 0.461148D+00 -0.336160 -0.774037 Vib (Bot) 5 0.415592D+00 -0.381333 -0.878051 Vib (Bot) 6 0.323304D+00 -0.490389 -1.129162 Vib (V=0) 0.732132D+01 0.864590 1.990791 Vib (V=0) 1 0.197094D+01 0.294674 0.678512 Vib (V=0) 2 0.143646D+01 0.157292 0.362179 Vib (V=0) 3 0.136821D+01 0.136152 0.313503 Vib (V=0) 4 0.118019D+01 0.071952 0.165675 Vib (V=0) 5 0.115017D+01 0.060761 0.139907 Vib (V=0) 6 0.109542D+01 0.039581 0.091138 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134844D+06 5.129831 11.811873 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067285 0.000038218 0.000142033 2 6 0.000053671 0.000017619 -0.000092536 3 1 0.000000779 -0.000004261 -0.000023274 4 1 -0.000005751 0.000000891 0.000025287 5 6 -0.000007231 0.000007639 0.000100514 6 1 -0.000010361 0.000000932 -0.000015956 7 1 0.000021435 -0.000040108 -0.000019173 8 6 -0.000002149 0.000016303 -0.000115731 9 1 -0.000010636 -0.000005408 0.000011092 10 1 0.000017086 -0.000053275 0.000020932 11 6 -0.000128012 0.000040307 -0.000072945 12 1 0.000025715 -0.000012864 -0.000030947 13 1 0.000006651 0.000002837 0.000018533 14 6 -0.000064316 0.000004849 0.000068744 15 1 0.000026032 -0.000017190 0.000006186 16 1 0.000009801 0.000003511 -0.000022756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142033 RMS 0.000046925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122828 RMS 0.000026258 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 --- -0.07052 0.00678 0.00833 0.00901 0.01337 Eigenvalues --- 0.01790 0.01915 0.02118 0.02283 0.02357 Eigenvalues --- 0.02617 0.02622 0.02806 0.02956 0.03287 Eigenvalues --- 0.07048 0.08779 0.09258 0.09509 0.10032 Eigenvalues --- 0.10280 0.11328 0.11474 0.12431 0.12627 Eigenvalues --- 0.13169 0.15369 0.17224 0.33463 0.33869 Eigenvalues --- 0.34041 0.34498 0.34786 0.35665 0.35697 Eigenvalues --- 0.36325 0.36442 0.36900 0.43883 0.63434 Eigenvalues --- 0.64687 0.744161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12191 0.00369 0.16634 -0.03148 -0.13005 R6 R7 R8 R9 R10 1 0.00370 0.16646 -0.03147 -0.13014 -0.00789 R11 R12 R13 R14 R15 1 -0.00956 -0.14660 0.40339 0.20175 0.08711 R16 R17 R18 R19 R20 1 0.07727 0.09837 -0.00786 -0.00952 0.40302 R21 R22 R23 R24 R25 1 0.20167 0.08695 0.07720 0.09815 -0.01978 R26 R27 R28 A1 A2 1 -0.01046 -0.01981 -0.01051 -0.05065 0.04129 A3 A4 A5 A6 A7 1 0.00925 -0.05069 0.04130 0.00927 -0.01719 A8 A9 A10 A11 A12 1 0.06165 0.07128 0.06156 0.07119 -0.01720 A13 A14 A15 A16 A17 1 0.06080 0.05389 -0.00455 0.06089 0.05401 A18 D1 D2 D3 D4 1 -0.00449 0.00003 -0.00006 0.00010 0.00002 D5 D6 D7 D8 D9 1 -0.11156 0.19808 -0.10556 0.20408 0.11175 D10 D11 D12 D13 D14 1 -0.19815 0.10573 -0.20417 0.00015 0.29050 D15 D16 1 -0.29050 -0.00015 Angle between quadratic step and forces= 66.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071444 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 -0.00004 0.00000 -0.00012 -0.00012 2.64081 R2 2.08213 0.00001 0.00000 0.00003 0.00003 2.08216 R3 5.12538 0.00000 0.00000 -0.00151 -0.00151 5.12387 R4 5.22932 -0.00002 0.00000 -0.00366 -0.00366 5.22566 R5 2.61114 0.00012 0.00000 0.00022 0.00022 2.61137 R6 2.08214 0.00001 0.00000 0.00002 0.00002 2.08216 R7 5.12479 0.00000 0.00000 -0.00092 -0.00092 5.12387 R8 5.22894 -0.00004 0.00000 -0.00328 -0.00328 5.22566 R9 2.61129 0.00005 0.00000 0.00007 0.00007 2.61137 R10 2.07914 0.00000 0.00000 -0.00006 -0.00006 2.07909 R11 2.07802 0.00001 0.00000 -0.00004 -0.00004 2.07799 R12 2.61323 0.00009 0.00000 0.00015 0.00015 2.61337 R13 4.00406 0.00000 0.00000 0.00070 0.00070 4.00476 R14 4.86707 0.00003 0.00000 0.00165 0.00165 4.86871 R15 4.47601 0.00000 0.00000 0.00032 0.00032 4.47633 R16 4.51687 0.00001 0.00000 0.00112 0.00112 4.51800 R17 4.54059 -0.00001 0.00000 -0.00109 -0.00109 4.53950 R18 2.07911 0.00000 0.00000 -0.00002 -0.00002 2.07909 R19 2.07802 0.00000 0.00000 -0.00004 -0.00004 2.07799 R20 4.00533 -0.00003 0.00000 -0.00057 -0.00057 4.00477 R21 4.86836 0.00002 0.00000 0.00036 0.00036 4.86872 R22 4.47632 0.00001 0.00000 0.00001 0.00001 4.47633 R23 4.51775 0.00000 0.00000 0.00025 0.00025 4.51800 R24 4.54124 -0.00002 0.00000 -0.00175 -0.00175 4.53950 R25 2.07650 0.00002 0.00000 0.00007 0.00007 2.07657 R26 2.08015 0.00000 0.00000 -0.00003 -0.00003 2.08012 R27 2.07659 -0.00001 0.00000 -0.00002 -0.00002 2.07657 R28 2.08017 0.00000 0.00000 -0.00005 -0.00005 2.08012 A1 2.06615 0.00001 0.00000 0.00020 0.00020 2.06635 A2 2.11492 0.00003 0.00000 0.00014 0.00014 2.11506 A3 2.08846 -0.00003 0.00000 -0.00028 -0.00028 2.08819 A4 2.06609 0.00003 0.00000 0.00026 0.00026 2.06635 A5 2.11504 -0.00001 0.00000 0.00002 0.00002 2.11506 A6 2.08842 -0.00002 0.00000 -0.00024 -0.00024 2.08819 A7 2.01154 0.00002 0.00000 0.00044 0.00043 2.01197 A8 2.09425 -0.00001 0.00000 -0.00003 -0.00003 2.09422 A9 2.09469 -0.00002 0.00000 -0.00015 -0.00015 2.09454 A10 2.09428 -0.00001 0.00000 -0.00005 -0.00005 2.09423 A11 2.09472 -0.00002 0.00000 -0.00018 -0.00018 2.09454 A12 2.01158 0.00003 0.00000 0.00040 0.00040 2.01197 A13 2.09465 -0.00002 0.00000 -0.00027 -0.00027 2.09437 A14 2.11614 -0.00001 0.00000 -0.00004 -0.00004 2.11610 A15 2.00238 0.00003 0.00000 0.00026 0.00026 2.00265 A16 2.09453 -0.00002 0.00000 -0.00016 -0.00016 2.09437 A17 2.11611 -0.00002 0.00000 -0.00001 -0.00001 2.11610 A18 2.00232 0.00003 0.00000 0.00032 0.00032 2.00265 D1 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00000 D2 2.96416 0.00001 0.00000 0.00039 0.00039 2.96455 D3 -2.96432 -0.00001 0.00000 -0.00023 -0.00023 -2.96455 D4 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 D5 2.95037 0.00001 0.00000 0.00079 0.00079 2.95116 D6 -0.60513 0.00002 0.00000 0.00071 0.00071 -0.60442 D7 -0.01158 0.00000 0.00000 0.00037 0.00037 -0.01121 D8 2.71611 0.00000 0.00000 0.00029 0.00029 2.71639 D9 -2.95075 0.00000 0.00000 -0.00041 -0.00041 -2.95116 D10 0.60534 -0.00001 0.00000 -0.00092 -0.00092 0.60442 D11 0.01132 0.00000 0.00000 -0.00011 -0.00011 0.01121 D12 -2.71577 0.00000 0.00000 -0.00062 -0.00062 -2.71639 D13 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D14 2.69593 0.00001 0.00000 0.00074 0.00074 2.69668 D15 -2.69615 0.00000 0.00000 -0.00052 -0.00052 -2.69667 D16 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 26 17:46:07 2009.