Entering Link 1 = C:\G03W\l1.exe PID= 4256. 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 22-Mar-2011 ****************************************** %chk=D:/comp labs/Module 3/diels-alder/TS3.chk %mem=250MB %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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 H 7 B8 1 A7 4 D6 0 C 7 B9 1 A8 4 D7 0 H 10 B10 7 A9 1 D8 0 C 10 B11 7 A10 1 D9 0 C 12 B12 10 A11 7 D10 0 H 12 B13 10 A12 7 D11 0 H 13 B14 12 A13 10 D12 0 H 13 B15 12 A14 10 D13 0 Variables: B1 1.09919 B2 1.0996 B3 1.35725 B4 1.09963 B5 1.09911 B6 2.2 B7 1.0986 B8 1.09998 B9 1.35897 B10 1.10226 B11 1.42259 B12 1.35895 B13 1.10229 B14 1.09864 B15 1.09996 A1 115.36078 A2 121.30194 A3 121.34283 A4 121.31476 A5 109.9614 A6 101.89672 A7 83.62434 A8 97.59624 A9 120.27019 A10 121.91443 A11 121.92757 A12 117.06762 A13 120.93965 A14 122.52348 D1 164.24521 D2 -163.34408 D3 -0.0026 D4 -98.24405 D5 175.92493 D6 -70.0612 D7 51.98829 D8 109.02735 D9 -60.71889 D10 -0.0305 D11 170.07855 D12 169.57799 D13 -26.53369 The following ModRedundant input section has been read: B 1 7 D B 4 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 estimate D2E/DX2 ! ! R2 R(1,3) 1.0996 estimate D2E/DX2 ! ! R3 R(1,4) 1.3573 estimate D2E/DX2 ! ! R4 R(1,7) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,8) 2.6539 estimate D2E/DX2 ! ! R6 R(1,9) 2.3479 estimate D2E/DX2 ! ! R7 R(1,10) 2.7345 estimate D2E/DX2 ! ! R8 R(2,7) 2.3973 estimate D2E/DX2 ! ! R9 R(2,10) 2.7118 estimate D2E/DX2 ! ! R10 R(3,7) 2.4001 estimate D2E/DX2 ! ! R11 R(4,5) 1.0996 estimate D2E/DX2 ! ! R12 R(4,6) 1.0991 estimate D2E/DX2 ! ! R13 R(4,12) 2.7342 estimate D2E/DX2 ! ! R14 R(4,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R15 R(4,15) 2.6543 estimate D2E/DX2 ! ! R16 R(4,16) 2.3484 estimate D2E/DX2 ! ! R17 R(5,13) 2.3997 estimate D2E/DX2 ! ! R18 R(6,12) 2.7115 estimate D2E/DX2 ! ! R19 R(6,13) 2.397 estimate D2E/DX2 ! ! R20 R(7,8) 1.0986 estimate D2E/DX2 ! ! R21 R(7,9) 1.1 estimate D2E/DX2 ! ! R22 R(7,10) 1.359 estimate D2E/DX2 ! ! R23 R(10,11) 1.1023 estimate D2E/DX2 ! ! R24 R(10,12) 1.4226 estimate D2E/DX2 ! ! R25 R(12,13) 1.359 estimate D2E/DX2 ! ! R26 R(12,14) 1.1023 estimate D2E/DX2 ! ! R27 R(13,15) 1.0986 estimate D2E/DX2 ! ! R28 R(13,16) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.3608 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.3019 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.3699 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.3428 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.3148 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3841 estimate D2E/DX2 ! ! A7 A(8,7,9) 114.7491 estimate D2E/DX2 ! ! A8 A(8,7,10) 120.9466 estimate D2E/DX2 ! ! A9 A(9,7,10) 122.5082 estimate D2E/DX2 ! ! A10 A(7,10,11) 120.2702 estimate D2E/DX2 ! ! A11 A(7,10,12) 121.9144 estimate D2E/DX2 ! ! A12 A(11,10,12) 117.0595 estimate D2E/DX2 ! ! A13 A(10,12,13) 121.9276 estimate D2E/DX2 ! ! A14 A(10,12,14) 117.0676 estimate D2E/DX2 ! ! A15 A(13,12,14) 120.2568 estimate D2E/DX2 ! ! A16 A(12,13,15) 120.9397 estimate D2E/DX2 ! ! A17 A(12,13,16) 122.5235 estimate D2E/DX2 ! ! A18 A(15,13,16) 114.7316 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -163.3441 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0026 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.044 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 163.2975 estimate D2E/DX2 ! ! D5 D(8,7,10,11) 0.2159 estimate D2E/DX2 ! ! D6 D(8,7,10,12) -169.5304 estimate D2E/DX2 ! ! D7 D(9,7,10,11) -163.7157 estimate D2E/DX2 ! ! D8 D(9,7,10,12) 26.538 estimate D2E/DX2 ! ! D9 D(7,10,12,13) -0.0305 estimate D2E/DX2 ! ! D10 D(7,10,12,14) 170.0786 estimate D2E/DX2 ! ! D11 D(11,10,12,13) -170.0894 estimate D2E/DX2 ! ! D12 D(11,10,12,14) 0.0197 estimate D2E/DX2 ! ! D13 D(10,12,13,15) 169.578 estimate D2E/DX2 ! ! D14 D(10,12,13,16) -26.5337 estimate D2E/DX2 ! ! D15 D(14,12,13,15) -0.2222 estimate D2E/DX2 ! ! D16 D(14,12,13,16) 163.6661 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 1 0 0.000000 0.000000 1.099186 3 1 0 0.993629 0.000000 -0.470976 4 6 0 -1.116127 -0.314881 -0.705159 5 1 0 -1.063496 -0.579727 -1.771124 6 1 0 -2.055403 -0.579913 -0.199635 7 6 0 0.210176 2.185652 0.136940 8 1 0 1.091977 2.288271 0.784109 9 1 0 0.433831 2.108499 -0.937294 10 6 0 -1.036166 2.456949 0.605811 11 1 0 -1.177941 2.788920 1.647289 12 6 0 -2.206065 2.126544 -0.133057 13 6 0 -2.141646 1.522089 -1.348473 14 1 0 -3.172697 2.225864 0.387325 15 1 0 -3.044922 1.121423 -1.828643 16 1 0 -1.273720 1.627210 -2.015978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099186 0.000000 3 H 1.099598 1.858147 0.000000 4 C 1.357255 2.144890 2.145941 0.000000 5 H 2.145690 3.115411 2.501645 1.099634 0.000000 6 H 2.144956 2.499584 3.115529 1.099107 1.858348 7 C 2.200000 2.397325 2.400091 2.953113 3.593086 8 H 2.653945 2.554970 2.611723 3.724251 4.404621 9 H 2.347871 2.963314 2.230828 2.886006 3.188074 10 C 2.734455 2.711763 3.363947 3.067259 3.856419 11 H 3.446619 3.076693 4.120781 3.895050 4.800669 12 C 3.067021 3.302626 3.856737 2.734195 3.363425 13 C 2.953266 3.590883 3.593981 2.200000 2.399723 14 H 3.894932 3.940460 4.800981 3.446504 4.120555 15 H 3.724657 4.370506 4.405762 2.654323 2.612138 16 H 2.886926 3.738238 3.189939 2.348361 2.230408 6 7 8 9 10 6 H 0.000000 7 C 3.590889 0.000000 8 H 4.370381 1.098604 0.000000 9 H 3.737377 1.099979 1.851676 0.000000 10 C 3.303047 1.358974 2.142250 2.159510 0.000000 11 H 3.940825 2.138213 2.479568 3.121034 1.102262 12 C 2.711465 2.431998 3.427015 2.759742 1.422589 13 C 2.397015 2.859691 3.948576 2.673205 2.432134 14 H 3.076565 3.392365 4.283547 3.843883 2.160070 15 H 2.554870 3.948640 5.030103 3.724317 3.427141 16 H 2.963364 2.673735 3.724783 2.076278 2.760195 11 12 13 14 15 11 H 0.000000 12 C 2.159957 0.000000 13 C 3.392371 1.358953 0.000000 14 H 2.425612 1.102288 2.138075 0.000000 15 H 4.283487 2.142185 1.098637 2.479240 0.000000 16 H 3.844251 2.159628 1.099958 3.120956 1.851504 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 -1.491806 0.677987 -0.253100 2 1 0 -1.269175 1.249100 -1.165501 3 1 0 -1.967573 1.250238 0.556401 4 6 0 -1.491180 -0.679267 -0.252996 5 1 0 -1.965950 -1.251407 0.557217 6 1 0 -1.268110 -1.250483 -1.165129 7 6 0 0.425508 1.429983 0.520470 8 1 0 0.311517 2.515105 0.392226 9 1 0 0.052770 1.037790 1.478178 10 6 0 1.242124 0.711919 -0.294596 11 1 0 1.806562 1.213644 -1.097504 12 6 0 1.242514 -0.710670 -0.294834 13 6 0 0.426855 -1.429708 0.520296 14 1 0 1.807475 -1.211967 -1.097678 15 1 0 0.314247 -2.514997 0.391957 16 1 0 0.054154 -1.038487 1.478391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3197877 3.7945663 2.4169681 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 124.7548138796 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= 9.105943 Diff= 0.477D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.430410 Diff=-0.568D+01 RMSDP= 0.683D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 3.002981 Diff=-0.427D+00 RMSDP= 0.386D-02. It= 4 PL= 0.103D-02 DiagD=F ESCF= 2.921066 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= 2.920160 Diff=-0.704D-02 RMSDP= 0.134D-02. It= 8 PL= 0.488D-03 DiagD=F ESCF= 2.931980 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= 0.655D-04 DiagD=F ESCF= 2.917871 Diff=-0.962D-02 RMSDP= 0.161D-03. 4-point extrapolation. It= 11 PL= 0.444D-04 DiagD=F ESCF= 2.923262 Diff= 0.539D-02 RMSDP= 0.959D-04. It= 12 PL= 0.319D-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= 0.666D-05 DiagD=F ESCF= 2.923178 Diff=-0.281D-05 RMSDP= 0.423D-04. It= 16 PL= 0.247D-04 DiagD=F ESCF= 2.923175 Diff=-0.370D-05 RMSDP= 0.330D-04. It= 17 PL= 0.934D-05 DiagD=F ESCF= 2.923181 Diff= 0.636D-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= 0.274D-05. It= 22 PL= 0.163D-06 DiagD=F ESCF= 2.923176 Diff=-0.238D-07 RMSDP= 0.310D-06. 4-point extrapolation. It= 23 PL= 0.639D-07 DiagD=F ESCF= 2.923176 Diff= 0.123D-07 RMSDP= 0.192D-06. It= 24 PL= 0.655D-07 DiagD=F ESCF= 2.923176 Diff= 0.544D-09 RMSDP= 0.605D-06. It= 25 PL= 0.421D-07 DiagD=F ESCF= 2.923176 Diff=-0.181D-08 RMSDP= 0.685D-07. Energy= 0.107426834272 NIter= 26. Dipole moment= -0.153539 -0.000177 0.055815 ********************************************************************** 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 -- -1.36503 -1.17894 -1.11574 -0.88818 -0.80713 Alpha occ. eigenvalues -- -0.68739 -0.62042 -0.58472 -0.53732 -0.51324 Alpha occ. eigenvalues -- -0.50277 -0.46198 -0.45512 -0.43832 -0.42430 Alpha occ. eigenvalues -- -0.33281 -0.32736 Alpha virt. eigenvalues -- 0.02105 0.04184 0.10182 0.15065 0.15443 Alpha virt. eigenvalues -- 0.15580 0.16172 0.16755 0.16919 0.18907 Alpha virt. eigenvalues -- 0.19081 0.19142 0.20778 0.20780 0.21364 Alpha virt. eigenvalues -- 0.21644 0.22294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221371 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888883 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893236 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221291 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.893263 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888814 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.176930 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.894253 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886912 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.160002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878443 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159962 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.176990 0.000000 0.000000 0.000000 14 H 0.000000 0.878449 0.000000 0.000000 15 H 0.000000 0.000000 0.894282 0.000000 16 H 0.000000 0.000000 0.000000 0.886919 Mulliken atomic charges: 1 1 C -0.221371 2 H 0.111117 3 H 0.106764 4 C -0.221291 5 H 0.106737 6 H 0.111186 7 C -0.176930 8 H 0.105747 9 H 0.113088 10 C -0.160002 11 H 0.121557 12 C -0.159962 13 C -0.176990 14 H 0.121551 15 H 0.105718 16 H 0.113081 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003490 2 H 0.000000 3 H 0.000000 4 C -0.003368 5 H 0.000000 6 H 0.000000 7 C 0.041904 8 H 0.000000 9 H 0.000000 10 C -0.038445 11 H 0.000000 12 C -0.038411 13 C 0.041809 14 H 0.000000 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 -0.002096173 -0.021322844 -0.001257086 2 1 0.000009562 -0.000010006 -0.000052409 3 1 -0.000031278 0.000019512 -0.000016678 4 6 0.010047754 -0.017863876 0.006251289 5 1 -0.000014978 -0.000008216 0.000035078 6 1 0.000017933 -0.000018122 -0.000015080 7 6 0.002029541 0.021265856 0.001306586 8 1 0.000018660 0.000021783 -0.000003903 9 1 0.000036451 0.000019753 0.000017975 10 6 0.000044915 -0.000047395 0.000048906 11 1 0.000016821 0.000028859 0.000014700 12 6 -0.000082677 0.000034068 -0.000034040 13 6 -0.009987097 0.017903641 -0.006293889 14 1 -0.000005814 -0.000002233 0.000006461 15 1 0.000000457 -0.000008519 -0.000003204 16 1 -0.000004076 -0.000012262 -0.000004706 ------------------------------------------------------------------- Cartesian Forces: Max 0.021322844 RMS 0.006187652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007817202 RMS 0.002325027 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00036933 RMS(Int)= 0.00050374 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00050374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000250 -0.000248 -0.000204 2 1 0 -0.000104 0.000134 1.098890 3 1 0 0.993301 0.000231 -0.471056 4 6 0 -1.116312 -0.315198 -0.705280 5 1 0 -1.063734 -0.580030 -1.771248 6 1 0 -2.055570 -0.580130 -0.199726 7 6 0 0.210410 2.186312 0.137250 8 1 0 1.091998 2.288409 0.784251 9 1 0 0.434152 2.108780 -0.936823 10 6 0 -1.035956 2.457198 0.605855 11 1 0 -1.177957 2.789120 1.647317 12 6 0 -2.205805 2.126455 -0.133098 13 6 0 -2.141558 1.521939 -1.348494 14 1 0 -3.172431 2.225669 0.387315 15 1 0 -3.044996 1.121282 -1.828497 16 1 0 -1.273762 1.626977 -2.016133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099094 0.000000 3 H 1.099475 1.857844 0.000000 4 C 1.357174 2.144851 2.145885 0.000000 5 H 2.145634 3.115380 2.501719 1.099631 0.000000 6 H 2.144857 2.499610 3.115454 1.099082 1.858338 7 C 2.200981 2.397591 2.400397 2.954251 3.594226 8 H 2.654491 2.554973 2.611761 3.724796 4.405190 9 H 2.348181 2.962953 2.230597 2.886731 3.188985 10 C 2.734782 2.711685 3.363675 3.067851 3.856960 11 H 3.447013 3.076777 4.120652 3.895550 4.801126 12 C 3.066758 3.302144 3.856077 2.734238 3.363470 13 C 2.952988 3.590459 3.593443 2.199983 2.399729 14 H 3.894562 3.939924 4.800282 3.446360 4.120430 15 H 3.724374 4.370118 4.405366 2.654225 2.612114 16 H 2.886808 3.737939 3.189536 2.348439 2.230462 6 7 8 9 10 6 H 0.000000 7 C 3.591855 0.000000 8 H 4.370802 1.098285 0.000000 9 H 3.737949 1.099866 1.851249 0.000000 10 C 3.303624 1.358822 2.142079 2.159274 0.000000 11 H 3.941271 2.138047 2.479575 3.120823 1.102262 12 C 2.711570 2.432030 3.426844 2.759648 1.422669 13 C 2.397031 2.860171 3.948665 2.673599 2.432394 14 H 3.076443 3.392300 4.283323 3.843754 2.160068 15 H 2.554733 3.949192 5.030244 3.724876 3.427387 16 H 2.963423 2.674450 3.725112 2.077020 2.760550 11 12 13 14 15 11 H 0.000000 12 C 2.159971 0.000000 13 C 3.392515 1.358953 0.000000 14 H 2.425492 1.102288 2.137982 0.000000 15 H 4.283550 2.142193 1.098695 2.479058 0.000000 16 H 3.844558 2.159631 1.099929 3.120888 1.851541 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 1.488800 -0.684559 -0.253055 2 1 0 1.263318 -1.254690 -1.165258 3 1 0 1.961300 -1.259225 0.556480 4 6 0 1.494616 0.672603 -0.252884 5 1 0 1.971947 1.242471 0.557420 6 1 0 1.274239 1.244895 -1.164967 7 6 0 -0.432849 -1.428492 0.520344 8 1 0 -0.323516 -2.513742 0.391865 9 1 0 -0.058036 -1.038214 1.477894 10 6 0 -1.245579 -0.706270 -0.294680 11 1 0 -1.812319 -1.205057 -1.097798 12 6 0 -1.238950 0.716384 -0.294812 13 6 0 -0.420026 1.431651 0.520364 14 1 0 -1.801372 1.220411 -1.097730 15 1 0 -0.302413 2.516457 0.391940 16 1 0 -0.049217 1.038787 1.478489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3191707 3.7941148 2.4165463 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 124.7515428186 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= 101.644283 Diff= 0.973D+02 RMSDP= 0.243D+00. It= 2 PL= 0.377D-01 DiagD=T ESCF= 19.727466 Diff=-0.819D+02 RMSDP= 0.451D-01. It= 3 PL= 0.205D-01 DiagD=F ESCF= 6.051101 Diff=-0.137D+02 RMSDP= 0.406D-01. It= 4 PL= 0.573D-02 DiagD=F ESCF= -0.542032 Diff=-0.659D+01 RMSDP= 0.697D-02. It= 5 PL= 0.381D-02 DiagD=F ESCF= 2.979171 Diff= 0.352D+01 RMSDP= 0.286D-02. It= 6 PL= 0.126D-02 DiagD=F ESCF= 2.933717 Diff=-0.455D-01 RMSDP= 0.159D-02. It= 7 PL= 0.311D-03 DiagD=F ESCF= 2.922724 Diff=-0.110D-01 RMSDP= 0.603D-03. It= 8 PL= 0.151D-03 DiagD=F ESCF= 2.923363 Diff= 0.639D-03 RMSDP= 0.385D-03. 3-point extrapolation. It= 9 PL= 0.943D-04 DiagD=F ESCF= 2.922684 Diff=-0.679D-03 RMSDP= 0.631D-03. It= 10 PL= 0.467D-03 DiagD=F ESCF= 2.921385 Diff=-0.130D-02 RMSDP= 0.494D-03. It= 11 PL= 0.213D-03 DiagD=F ESCF= 2.923586 Diff= 0.220D-02 RMSDP= 0.422D-03. It= 12 PL= 0.109D-03 DiagD=F ESCF= 2.922787 Diff=-0.799D-03 RMSDP= 0.655D-03. It= 13 PL= 0.392D-04 DiagD=F ESCF= 2.921459 Diff=-0.133D-02 RMSDP= 0.102D-03. It= 14 PL= 0.237D-04 DiagD=F ESCF= 2.922132 Diff= 0.673D-03 RMSDP= 0.402D-04. It= 15 PL= 0.133D-04 DiagD=F ESCF= 2.922124 Diff=-0.779D-05 RMSDP= 0.513D-04. It= 16 PL= 0.570D-05 DiagD=F ESCF= 2.922115 Diff=-0.894D-05 RMSDP= 0.115D-04. 4-point extrapolation. It= 17 PL= 0.178D-05 DiagD=F ESCF= 2.922118 Diff= 0.329D-05 RMSDP= 0.604D-05. It= 18 PL= 0.219D-05 DiagD=F ESCF= 2.922118 Diff=-0.119D-07 RMSDP= 0.257D-04. It= 19 PL= 0.119D-05 DiagD=F ESCF= 2.922117 Diff=-0.196D-05 RMSDP= 0.386D-05. It= 20 PL= 0.259D-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=-0.832D-07 RMSDP= 0.588D-05. 3-point extrapolation. It= 22 PL= 0.381D-06 DiagD=F ESCF= 2.922118 Diff=-0.111D-06 RMSDP= 0.120D-05. It= 23 PL= 0.340D-06 DiagD=F ESCF= 2.922118 Diff= 0.571D-07 RMSDP= 0.490D-06. It= 24 PL= 0.173D-06 DiagD=F ESCF= 2.922118 Diff=-0.128D-07 RMSDP= 0.549D-06. It= 25 PL= 0.812D-07 DiagD=F ESCF= 2.922118 Diff=-0.105D-08 RMSDP= 0.141D-06. It= 26 PL= 0.306D-07 DiagD=F ESCF= 2.922118 Diff= 0.327D-09 RMSDP= 0.788D-07. Energy= 0.107387968220 NIter= 27. Dipole moment= 0.153266 -0.000262 0.055727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002136469 -0.021339141 -0.001277597 2 1 -0.000009115 -0.000004123 0.000009293 3 1 0.000034860 0.000019352 -0.000067424 4 6 0.010102886 -0.017903686 0.006276779 5 1 -0.000018774 -0.000002537 0.000029762 6 1 -0.000002741 -0.000020231 -0.000010773 7 6 0.001936736 0.021202525 0.001201370 8 1 0.000178258 0.000068376 0.000134134 9 1 0.000043832 0.000003130 -0.000068817 10 6 -0.000030392 -0.000052885 0.000073990 11 1 0.000006032 0.000030190 0.000022835 12 6 -0.000103206 0.000018819 -0.000100223 13 6 -0.010042938 0.018001406 -0.006246659 14 1 -0.000007519 -0.000002061 0.000015398 15 1 0.000032809 0.000001671 0.000012439 16 1 0.000015739 -0.000020804 -0.000004509 ------------------------------------------------------------------- Cartesian Forces: Max 0.021339141 RMS 0.006195328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007858730 RMS 0.002322047 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00036931 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 0.000290 -0.000183 0.000178 2 1 0 0.000219 -0.000108 1.099339 3 1 0 0.993935 -0.000150 -0.470758 4 6 0 -1.115771 -0.314958 -0.704980 5 1 0 -1.063401 -0.579377 -1.770936 6 1 0 -2.055164 -0.579683 -0.199714 7 6 0 0.210219 2.185489 0.136891 8 1 0 1.091932 2.288138 0.784273 9 1 0 0.434067 2.108344 -0.937274 10 6 0 -1.036190 2.456781 0.605591 11 1 0 -1.177951 2.788646 1.647104 12 6 0 -2.206272 2.126674 -0.133276 13 6 0 -2.142246 1.522514 -1.348690 14 1 0 -3.172792 2.226042 0.387304 15 1 0 -3.045103 1.121504 -1.828629 16 1 0 -1.274344 1.627224 -2.016103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099161 0.000000 3 H 1.099596 1.858137 0.000000 4 C 1.357174 2.144791 2.145885 0.000000 5 H 2.145635 3.115336 2.501719 1.099510 0.000000 6 H 2.144917 2.499610 3.115498 1.099015 1.858045 7 C 2.199983 2.397340 2.400097 2.952835 3.592548 8 H 2.653847 2.554833 2.611698 3.723968 4.404225 9 H 2.347949 2.963374 2.230882 2.885888 3.187671 10 C 2.734499 2.711869 3.363991 3.066996 3.855759 11 H 3.446475 3.076570 4.120657 3.894679 4.799969 12 C 3.067612 3.303202 3.857279 2.734521 3.363153 13 C 2.954405 3.591849 3.595121 2.200981 2.400029 14 H 3.895432 3.940906 4.801439 3.446898 4.120425 15 H 3.725202 4.370926 4.406330 2.654870 2.612176 16 H 2.887651 3.738809 3.190850 2.348672 2.230177 6 7 8 9 10 6 H 0.000000 7 C 3.590465 0.000000 8 H 4.369994 1.098662 0.000000 9 H 3.737078 1.099950 1.851712 0.000000 10 C 3.302565 1.358975 2.142258 2.159513 0.000000 11 H 3.940290 2.138120 2.479386 3.120966 1.102262 12 C 2.711386 2.432258 3.427261 2.760097 1.422669 13 C 2.397281 2.860171 3.949129 2.673920 2.432166 14 H 3.076650 3.392509 4.283610 3.844189 2.160084 15 H 2.554873 3.948729 5.030244 3.724646 3.426970 16 H 2.963003 2.674130 3.725342 2.077020 2.760101 11 12 13 14 15 11 H 0.000000 12 C 2.159955 0.000000 13 C 3.392306 1.358801 0.000000 14 H 2.425492 1.102288 2.137908 0.000000 15 H 4.283263 2.142015 1.098318 2.479247 0.000000 16 H 3.844123 2.159393 1.099845 3.120746 1.851078 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 -1.495237 0.671319 -0.252989 2 1 0 -1.275299 1.243506 -1.165339 3 1 0 -1.973566 1.241294 0.556604 4 6 0 -1.488168 -0.685836 -0.252950 5 1 0 -1.959670 -1.260387 0.557296 6 1 0 -1.262246 -1.256069 -1.164886 7 6 0 0.418677 1.431919 0.520539 8 1 0 0.299682 2.516553 0.392210 9 1 0 0.047835 1.038083 1.478276 10 6 0 1.238554 0.717632 -0.294573 11 1 0 1.800450 1.222084 -1.097556 12 6 0 1.245964 -0.705018 -0.294919 13 6 0 0.434196 -1.428210 0.520169 14 1 0 1.813225 -1.203374 -1.097972 15 1 0 0.326246 -2.513621 0.391596 16 1 0 0.059424 -1.038904 1.478107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3191712 3.7941145 2.4165463 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 124.7515429280 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= 101.643102 Diff= 0.973D+02 RMSDP= 0.243D+00. It= 2 PL= 0.379D-01 DiagD=T ESCF= 19.725064 Diff=-0.819D+02 RMSDP= 0.451D-01. It= 3 PL= 0.207D-01 DiagD=F ESCF= 6.050401 Diff=-0.137D+02 RMSDP= 0.406D-01. It= 4 PL= 0.585D-02 DiagD=F ESCF= -0.539820 Diff=-0.659D+01 RMSDP= 0.696D-02. It= 5 PL= 0.383D-02 DiagD=F ESCF= 2.979089 Diff= 0.352D+01 RMSDP= 0.286D-02. It= 6 PL= 0.127D-02 DiagD=F ESCF= 2.933698 Diff=-0.454D-01 RMSDP= 0.159D-02. It= 7 PL= 0.318D-03 DiagD=F ESCF= 2.922723 Diff=-0.110D-01 RMSDP= 0.603D-03. It= 8 PL= 0.152D-03 DiagD=F ESCF= 2.923359 Diff= 0.637D-03 RMSDP= 0.384D-03. 3-point extrapolation. It= 9 PL= 0.968D-04 DiagD=F ESCF= 2.922681 Diff=-0.678D-03 RMSDP= 0.631D-03. It= 10 PL= 0.475D-03 DiagD=F ESCF= 2.921386 Diff=-0.130D-02 RMSDP= 0.494D-03. It= 11 PL= 0.215D-03 DiagD=F ESCF= 2.923583 Diff= 0.220D-02 RMSDP= 0.421D-03. It= 12 PL= 0.111D-03 DiagD=F ESCF= 2.922785 Diff=-0.798D-03 RMSDP= 0.654D-03. It= 13 PL= 0.392D-04 DiagD=F ESCF= 2.921458 Diff=-0.133D-02 RMSDP= 0.102D-03. It= 14 PL= 0.239D-04 DiagD=F ESCF= 2.922130 Diff= 0.672D-03 RMSDP= 0.401D-04. It= 15 PL= 0.132D-04 DiagD=F ESCF= 2.922123 Diff=-0.777D-05 RMSDP= 0.512D-04. It= 16 PL= 0.573D-05 DiagD=F ESCF= 2.922114 Diff=-0.891D-05 RMSDP= 0.115D-04. 4-point extrapolation. It= 17 PL= 0.180D-05 DiagD=F ESCF= 2.922117 Diff= 0.327D-05 RMSDP= 0.604D-05. It= 18 PL= 0.225D-05 DiagD=F ESCF= 2.922117 Diff=-0.134D-07 RMSDP= 0.258D-04. It= 19 PL= 0.119D-05 DiagD=F ESCF= 2.922115 Diff=-0.196D-05 RMSDP= 0.388D-05. It= 20 PL= 0.258D-05 DiagD=F ESCF= 2.922117 Diff= 0.182D-05 RMSDP= 0.437D-05. It= 21 PL= 0.115D-05 DiagD=F ESCF= 2.922117 Diff=-0.836D-07 RMSDP= 0.589D-05. 3-point extrapolation. It= 22 PL= 0.381D-06 DiagD=F ESCF= 2.922117 Diff=-0.111D-06 RMSDP= 0.120D-05. It= 23 PL= 0.351D-06 DiagD=F ESCF= 2.922117 Diff= 0.574D-07 RMSDP= 0.491D-06. It= 24 PL= 0.171D-06 DiagD=F ESCF= 2.922117 Diff=-0.129D-07 RMSDP= 0.545D-06. It= 25 PL= 0.681D-07 DiagD=F ESCF= 2.922117 Diff=-0.106D-08 RMSDP= 0.142D-06. It= 26 PL= 0.351D-07 DiagD=F ESCF= 2.922117 Diff= 0.313D-09 RMSDP= 0.800D-07. Energy= 0.107387912537 NIter= 27. Dipole moment= -0.153265 -0.000615 0.055727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002122184 -0.021385591 -0.001282803 2 1 0.000013975 -0.000005053 -0.000032267 3 1 -0.000027556 0.000027325 -0.000017258 4 6 0.010085717 -0.017858143 0.006280174 5 1 0.000005137 -0.000021298 -0.000044670 6 1 -0.000030475 -0.000020603 0.000027829 7 6 0.001971510 0.021363014 0.001352443 8 1 -0.000009994 0.000014771 -0.000026776 9 1 0.000032527 0.000004525 0.000003229 10 6 0.000114586 -0.000037187 0.000039636 11 1 0.000009727 0.000027504 0.000020233 12 6 -0.000075442 0.000051751 0.000043092 13 6 -0.009840337 0.017907902 -0.006247681 14 1 -0.000009460 0.000001098 0.000019107 15 1 -0.000191608 -0.000061079 -0.000087236 16 1 0.000073878 -0.000008938 -0.000047053 ------------------------------------------------------------------- Cartesian Forces: Max 0.021385591 RMS 0.006195285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007847610 RMS 0.002322020 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 0.00614 0.01893 0.01917 0.01965 Eigenvalues --- 0.02157 0.02234 0.02386 0.02427 0.02450 Eigenvalues --- 0.02458 0.02616 0.02626 0.02645 0.02729 Eigenvalues --- 0.03972 0.09948 0.13607 0.14744 0.15124 Eigenvalues --- 0.15265 0.15378 0.15872 0.15889 0.15967 Eigenvalues --- 0.15972 0.16125 0.20231 0.31722 0.32090 Eigenvalues --- 0.32245 0.32544 0.33034 0.33187 0.33435 Eigenvalues --- 0.33457 0.33662 0.33764 0.40686 0.49441 Eigenvalues --- 0.49753 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 0.00247 0.00128 -0.06753 0.39400 0.23908 R6 R7 R8 R9 R10 1 0.12145 0.21038 0.13349 -0.02250 0.13116 R11 R12 R13 R14 R15 1 0.00128 0.00250 0.20872 0.39332 0.23884 R16 R17 R18 R19 R20 1 0.12044 0.12923 -0.02443 0.13236 -0.00154 R21 R22 R23 R24 R25 1 0.00745 -0.06088 0.00932 0.03789 -0.06111 R26 R27 R28 A1 A2 1 0.00928 -0.00180 0.00719 -0.01245 0.04049 A3 A4 A5 A6 A7 1 0.04117 0.04060 0.04017 -0.01243 0.01325 A8 A9 A10 A11 A12 1 0.04711 0.00148 0.01694 0.01094 -0.02054 A13 A14 A15 A16 A17 1 0.01052 -0.02030 0.01686 0.04671 0.00184 A18 D1 D2 D3 D4 1 0.01356 -0.28389 -0.00177 0.00121 0.28333 D5 D6 D7 D8 D9 1 0.08730 0.03999 -0.18580 -0.23310 0.00069 D10 D11 D12 D13 D14 1 0.04862 -0.04871 -0.00078 -0.04199 0.23169 D15 D16 1 -0.08781 0.18586 RFO step: Lambda0=1.060655690D-02 Lambda=-7.31666324D-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)= 0.02450986 RMS(Int)= 0.00088108 Iteration 2 RMS(Cart)= 0.00073880 RMS(Int)= 0.00045041 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00045041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07716 -0.00101 0.00000 -0.00212 -0.00218 2.07498 R2 2.07794 -0.00104 0.00000 -0.00173 -0.00174 2.07620 R3 2.56484 -0.00135 0.00000 0.01789 0.01807 2.58291 R4 4.15740 0.00781 0.00000 -0.10780 -0.10772 4.04967 R5 5.01523 0.00366 0.00000 -0.08914 -0.08895 4.92628 R6 4.43683 0.00316 0.00000 -0.01243 -0.01266 4.42417 R7 5.16737 0.00298 0.00000 -0.05961 -0.05967 5.10770 R8 4.53029 0.00227 0.00000 -0.03200 -0.03177 4.49851 R9 5.12449 0.00023 0.00000 0.01668 0.01651 5.14100 R10 4.53551 0.00252 0.00000 -0.03073 -0.03071 4.50480 R11 2.07801 -0.00105 0.00000 -0.00176 -0.00177 2.07624 R12 2.07701 -0.00098 0.00000 -0.00210 -0.00216 2.07485 R13 5.16688 0.00301 0.00000 -0.05786 -0.05789 5.10899 R14 4.15740 0.00782 0.00000 -0.10630 -0.10622 4.05118 R15 5.01594 0.00365 0.00000 -0.08832 -0.08814 4.92781 R16 4.43776 0.00314 0.00000 -0.01168 -0.01190 4.42586 R17 4.53482 0.00252 0.00000 -0.02859 -0.02857 4.50624 R18 5.12393 0.00023 0.00000 0.01831 0.01813 5.14205 R19 4.52970 0.00228 0.00000 -0.03048 -0.03026 4.49944 R20 2.07606 -0.00212 0.00000 -0.00191 -0.00202 2.07404 R21 2.07866 -0.00116 0.00000 -0.00380 -0.00371 2.07495 R22 2.56809 -0.00120 0.00000 0.01640 0.01643 2.58452 R23 2.08297 0.00002 0.00000 -0.00272 -0.00272 2.08025 R24 2.68830 0.00140 0.00000 -0.00913 -0.00930 2.67901 R25 2.56805 -0.00119 0.00000 0.01652 0.01654 2.58459 R26 2.08302 0.00001 0.00000 -0.00272 -0.00272 2.08031 R27 2.07612 -0.00213 0.00000 -0.00182 -0.00193 2.07419 R28 2.07862 -0.00115 0.00000 -0.00367 -0.00358 2.07504 A1 2.01343 -0.00076 0.00000 0.00088 -0.00043 2.01299 A2 2.11712 0.00079 0.00000 -0.01111 -0.01215 2.10497 A3 2.11830 0.00096 0.00000 -0.01149 -0.01270 2.10560 A4 2.11783 0.00101 0.00000 -0.01099 -0.01215 2.10568 A5 2.11734 0.00077 0.00000 -0.01094 -0.01191 2.10543 A6 2.01383 -0.00079 0.00000 0.00080 -0.00045 2.01338 A7 2.00275 -0.00040 0.00000 -0.00495 -0.00568 1.99707 A8 2.11092 0.00138 0.00000 -0.01165 -0.01226 2.09866 A9 2.13817 0.00021 0.00000 0.00056 -0.00018 2.13799 A10 2.09911 -0.00090 0.00000 -0.00879 -0.00867 2.09044 A11 2.12781 0.00179 0.00000 0.00201 0.00160 2.12940 A12 2.04307 -0.00086 0.00000 0.00350 0.00357 2.04664 A13 2.12804 0.00177 0.00000 0.00215 0.00175 2.12978 A14 2.04322 -0.00087 0.00000 0.00334 0.00341 2.04663 A15 2.09888 -0.00087 0.00000 -0.00865 -0.00853 2.09035 A16 2.11080 0.00139 0.00000 -0.01134 -0.01193 2.09886 A17 2.13844 0.00019 0.00000 0.00035 -0.00038 2.13805 A18 2.00244 -0.00038 0.00000 -0.00499 -0.00571 1.99673 D1 -2.85089 -0.00399 0.00000 0.08913 0.08871 -2.76218 D2 -0.00005 0.00000 0.00000 0.00143 0.00141 0.00136 D3 -0.00077 0.00002 0.00000 -0.00082 -0.00080 -0.00157 D4 2.85008 0.00400 0.00000 -0.08852 -0.08811 2.76197 D5 0.00377 0.00261 0.00000 -0.01048 -0.01030 -0.00653 D6 -2.95886 0.00250 0.00000 0.01119 0.01147 -2.94739 D7 -2.85738 -0.00253 0.00000 0.06058 0.06062 -2.79676 D8 0.46318 -0.00264 0.00000 0.08226 0.08239 0.54556 D9 -0.00053 0.00001 0.00000 -0.00035 -0.00035 -0.00089 D10 2.96843 0.00008 0.00000 -0.02189 -0.02211 2.94632 D11 -2.96862 -0.00008 0.00000 0.02185 0.02209 -2.94653 D12 0.00034 -0.00001 0.00000 0.00032 0.00033 0.00067 D13 2.95969 -0.00253 0.00000 -0.01046 -0.01073 2.94896 D14 -0.46310 0.00264 0.00000 -0.08107 -0.08120 -0.54430 D15 -0.00388 -0.00261 0.00000 0.01054 0.01037 0.00649 D16 2.85651 0.00256 0.00000 -0.06006 -0.06009 2.79642 Item Value Threshold Converged? Maximum Force 0.007817 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.068845 0.001800 NO RMS Displacement 0.024590 0.001200 NO Predicted change in Energy= 3.971778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003223 0.036431 -0.002555 2 1 0 -0.003944 -0.007627 1.094592 3 1 0 0.988130 -0.006979 -0.474175 4 6 0 -1.126963 -0.281891 -0.712528 5 1 0 -1.056595 -0.584721 -1.766321 6 1 0 -2.047485 -0.585148 -0.196583 7 6 0 0.217981 2.163017 0.142810 8 1 0 1.086307 2.262149 0.806709 9 1 0 0.464964 2.135904 -0.926725 10 6 0 -1.036244 2.460340 0.600008 11 1 0 -1.174107 2.794268 1.639863 12 6 0 -2.202069 2.130844 -0.136245 13 6 0 -2.140518 1.497469 -1.346894 14 1 0 -3.169384 2.230993 0.379647 15 1 0 -3.051913 1.094963 -1.807448 16 1 0 -1.303511 1.636888 -2.043836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098032 0.000000 3 H 1.098676 1.856136 0.000000 4 C 1.366815 2.145245 2.146161 0.000000 5 H 2.146227 3.102569 2.486830 1.098698 0.000000 6 H 2.145464 2.485302 3.102627 1.097964 1.856325 7 C 2.142995 2.380511 2.383837 2.918571 3.580417 8 H 2.606876 2.534444 2.607536 3.698485 4.395131 9 H 2.341170 2.983341 2.251766 2.902731 3.228291 10 C 2.702878 2.720499 3.367435 3.041515 3.856465 11 H 3.416748 3.084998 4.122063 3.872818 4.799319 12 C 3.039632 3.304507 3.855107 2.703562 3.368019 13 C 2.917175 3.576467 3.579586 2.143790 2.384602 14 H 3.871273 3.942407 4.798172 3.417443 4.122779 15 H 3.697653 4.350592 4.394750 2.607683 2.608510 16 H 2.901557 3.773994 3.227653 2.342064 2.252450 6 7 8 9 10 6 H 0.000000 7 C 3.577700 0.000000 8 H 4.351362 1.097533 0.000000 9 H 3.774869 1.098017 1.845752 0.000000 10 C 3.306382 1.367667 2.141782 2.165594 0.000000 11 H 3.944081 2.139522 2.467137 3.115665 1.100823 12 C 2.721057 2.436299 3.423423 2.781717 1.417669 13 C 2.381001 2.867872 3.954130 2.715268 2.436590 14 H 3.085669 3.396316 4.277179 3.863177 2.156721 15 H 2.535062 3.954295 5.031998 3.771956 3.423889 16 H 2.983838 2.715358 3.771974 2.150455 2.781980 11 12 13 14 15 11 H 0.000000 12 C 2.156710 0.000000 13 C 3.396521 1.367707 0.000000 14 H 2.426222 1.100851 2.139525 0.000000 15 H 4.277586 2.142009 1.097616 2.467336 0.000000 16 H 3.863406 2.165711 1.098065 3.115721 1.845662 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 1.454846 -0.691363 -0.252667 2 1 0 1.261408 -1.249314 -1.178382 3 1 0 1.971746 -1.254572 0.536446 4 6 0 1.463739 0.675423 -0.252893 5 1 0 1.986670 1.232213 0.536830 6 1 0 1.276379 1.235943 -1.178225 7 6 0 -0.405363 -1.431791 0.511414 8 1 0 -0.304563 -2.514338 0.361375 9 1 0 -0.059901 -1.075059 1.490720 10 6 0 -1.247862 -0.701981 -0.281104 11 1 0 -1.821539 -1.202953 -1.075920 12 6 0 -1.239374 0.715662 -0.281316 13 6 0 -0.389070 1.436035 0.511571 14 1 0 -1.807567 1.223229 -1.075926 15 1 0 -0.276433 2.517581 0.362137 16 1 0 -0.047694 1.075361 1.490919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3199194 3.8851543 2.4427031 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 125.0661703298 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= 101.447951 Diff= 0.971D+02 RMSDP= 0.243D+00. It= 2 PL= 0.378D-01 DiagD=T ESCF= 19.938417 Diff=-0.815D+02 RMSDP= 0.454D-01. It= 3 PL= 0.213D-01 DiagD=F ESCF= 6.082951 Diff=-0.139D+02 RMSDP= 0.407D-01. It= 4 PL= 0.536D-02 DiagD=F ESCF= -0.518150 Diff=-0.660D+01 RMSDP= 0.667D-02. It= 5 PL= 0.402D-02 DiagD=F ESCF= 3.088807 Diff= 0.361D+01 RMSDP= 0.288D-02. It= 6 PL= 0.137D-02 DiagD=F ESCF= 3.041906 Diff=-0.469D-01 RMSDP= 0.150D-02. It= 7 PL= 0.363D-03 DiagD=F ESCF= 3.031905 Diff=-0.100D-01 RMSDP= 0.566D-03. It= 8 PL= 0.165D-03 DiagD=F ESCF= 3.032587 Diff= 0.682D-03 RMSDP= 0.386D-03. 3-point extrapolation. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.031891 Diff=-0.696D-03 RMSDP= 0.696D-03. It= 10 PL= 0.505D-03 DiagD=F ESCF= 3.030935 Diff=-0.956D-03 RMSDP= 0.454D-03. It= 11 PL= 0.223D-03 DiagD=F ESCF= 3.032639 Diff= 0.170D-02 RMSDP= 0.397D-03. It= 12 PL= 0.117D-03 DiagD=F ESCF= 3.031919 Diff=-0.720D-03 RMSDP= 0.698D-03. It= 13 PL= 0.516D-04 DiagD=F ESCF= 3.030402 Diff=-0.152D-02 RMSDP= 0.119D-03. It= 14 PL= 0.289D-04 DiagD=F ESCF= 3.031180 Diff= 0.777D-03 RMSDP= 0.575D-04. It= 15 PL= 0.140D-04 DiagD=F ESCF= 3.031163 Diff=-0.161D-04 RMSDP= 0.807D-04. It= 16 PL= 0.105D-04 DiagD=F ESCF= 3.031141 Diff=-0.223D-04 RMSDP= 0.204D-04. 4-point extrapolation. It= 17 PL= 0.370D-05 DiagD=F ESCF= 3.031149 Diff= 0.768D-05 RMSDP= 0.124D-04. It= 18 PL= 0.520D-05 DiagD=F ESCF= 3.031148 Diff=-0.475D-06 RMSDP= 0.578D-04. It= 19 PL= 0.265D-05 DiagD=F ESCF= 3.031139 Diff=-0.966D-05 RMSDP= 0.675D-05. It= 20 PL= 0.595D-05 DiagD=F ESCF= 3.031148 Diff= 0.926D-05 RMSDP= 0.826D-05. It= 21 PL= 0.253D-05 DiagD=F ESCF= 3.031148 Diff=-0.302D-06 RMSDP= 0.113D-04. 3-point extrapolation. It= 22 PL= 0.988D-06 DiagD=F ESCF= 3.031147 Diff=-0.421D-06 RMSDP= 0.295D-05. It= 23 PL= 0.874D-06 DiagD=F ESCF= 3.031147 Diff= 0.186D-06 RMSDP= 0.149D-05. It= 24 PL= 0.355D-06 DiagD=F ESCF= 3.031147 Diff=-0.608D-07 RMSDP= 0.176D-05. It= 25 PL= 0.247D-06 DiagD=F ESCF= 3.031147 Diff=-0.112D-07 RMSDP= 0.549D-06. 4-point extrapolation. It= 26 PL= 0.111D-06 DiagD=F ESCF= 3.031147 Diff= 0.261D-08 RMSDP= 0.352D-06. It= 27 PL= 0.169D-06 DiagD=F ESCF= 3.031147 Diff=-0.111D-08 RMSDP= 0.143D-05. It= 28 PL= 0.720D-07 DiagD=F ESCF= 3.031147 Diff=-0.572D-08 RMSDP= 0.167D-06. It= 29 PL= 0.145D-06 DiagD=F ESCF= 3.031147 Diff= 0.601D-08 RMSDP= 0.204D-06. It= 30 PL= 0.730D-07 DiagD=F ESCF= 3.031147 Diff=-0.175D-09 RMSDP= 0.282D-06. It= 31 PL= 0.285D-07 DiagD=F ESCF= 3.031147 Diff=-0.264D-09 RMSDP= 0.723D-07. Energy= 0.111394794847 NIter= 32. Dipole moment= 0.198146 -0.001216 0.049362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001247034 -0.013608104 0.000922958 2 1 0.000117475 -0.000231848 0.001295541 3 1 0.001054548 0.000062822 -0.000448126 4 6 0.003965564 -0.012484485 0.002548411 5 1 -0.000030165 -0.000258736 -0.001080645 6 1 -0.001057679 -0.000599172 0.000558897 7 6 0.000840692 0.013358971 -0.000117773 8 1 0.001054973 -0.000108037 0.000822465 9 1 -0.000671828 0.000415093 -0.002010777 10 6 -0.007772603 -0.002095121 -0.004000156 11 1 -0.000280391 0.000772864 0.000745391 12 6 0.006856702 0.002188472 0.005157341 13 6 -0.005306560 0.011612182 -0.003958585 14 1 -0.000815400 0.000584409 0.000401178 15 1 -0.000987242 -0.000694164 -0.000434025 16 1 0.001784880 0.001084853 -0.000402095 ------------------------------------------------------------------- Cartesian Forces: Max 0.013608104 RMS 0.004339393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007651130 RMS 0.001903352 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 --- -0.02776 0.00651 0.01884 0.01921 0.01966 Eigenvalues --- 0.02157 0.02254 0.02390 0.02429 0.02455 Eigenvalues --- 0.02471 0.02654 0.02657 0.02721 0.02730 Eigenvalues --- 0.04010 0.10068 0.13540 0.14666 0.14968 Eigenvalues --- 0.15167 0.15377 0.15845 0.15858 0.15946 Eigenvalues --- 0.15971 0.16160 0.20217 0.31479 0.31906 Eigenvalues --- 0.31974 0.32526 0.32927 0.33090 0.33434 Eigenvalues --- 0.33463 0.33655 0.33764 0.40778 0.49378 Eigenvalues --- 0.49697 0.520901000.000001000.000001000.00000 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 -0.00565 -0.00681 -0.09244 0.39594 0.30473 R6 R7 R8 R9 R10 1 0.06552 0.17789 0.09671 -0.03191 0.11609 R11 R12 R13 R14 R15 1 -0.00676 -0.00589 0.17967 0.39641 0.30234 R16 R17 R18 R19 R20 1 0.06785 0.11683 -0.03038 0.09880 -0.01452 R21 R22 R23 R24 R25 1 -0.00450 -0.06452 0.00085 0.10786 -0.06403 R26 R27 R28 A1 A2 1 0.00089 -0.01410 -0.00449 0.00026 0.04038 A3 A4 A5 A6 A7 1 0.04473 0.04515 0.04101 0.00037 0.00631 A8 A9 A10 A11 A12 1 0.04152 0.03142 -0.01093 0.05805 -0.04406 A13 A14 A15 A16 A17 1 0.05885 -0.04434 -0.01117 0.04148 0.03163 A18 D1 D2 D3 D4 1 0.00630 -0.26437 0.00361 -0.00224 0.26574 D5 D6 D7 D8 D9 1 0.07616 0.06317 -0.19745 -0.21044 -0.00102 D10 D11 D12 D13 D14 1 0.01672 -0.01696 0.00078 -0.06163 0.21236 D15 D16 1 -0.07650 0.19750 RFO step: Lambda0=2.617418975D-03 Lambda=-1.27968393D-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)= 0.04053795 RMS(Int)= 0.00103895 Iteration 2 RMS(Cart)= 0.00110474 RMS(Int)= 0.00025674 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00025674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07498 0.00031 0.00000 0.00291 0.00290 2.07788 R2 2.07620 0.00019 0.00000 0.00316 0.00311 2.07931 R3 2.58291 0.00224 0.00000 0.02836 0.02825 2.61115 R4 4.04967 0.00389 0.00000 -0.08100 -0.08097 3.96870 R5 4.92628 0.00046 0.00000 -0.13320 -0.13339 4.79290 R6 4.42417 0.00337 0.00000 0.04860 0.04864 4.47281 R7 5.10770 0.00301 0.00000 -0.02305 -0.02307 5.08463 R8 4.49851 0.00206 0.00000 0.01206 0.01208 4.51060 R9 5.14100 0.00045 0.00000 0.03020 0.03020 5.17120 R10 4.50480 0.00217 0.00000 -0.01012 -0.01002 4.49478 R11 2.07624 0.00016 0.00000 0.00316 0.00313 2.07937 R12 2.07485 0.00035 0.00000 0.00314 0.00309 2.07795 R13 5.10899 0.00298 0.00000 -0.02864 -0.02870 5.08030 R14 4.05118 0.00393 0.00000 -0.08680 -0.08684 3.96433 R15 4.92781 0.00050 0.00000 -0.13526 -0.13538 4.79243 R16 4.42586 0.00330 0.00000 0.04286 0.04280 4.46866 R17 4.50624 0.00215 0.00000 -0.01565 -0.01558 4.49067 R18 5.14205 0.00036 0.00000 0.02633 0.02640 5.16845 R19 4.49944 0.00203 0.00000 0.00662 0.00669 4.50613 R20 2.07404 0.00105 0.00000 0.00461 0.00472 2.07876 R21 2.07495 0.00043 0.00000 0.00381 0.00379 2.07874 R22 2.58452 -0.00008 0.00000 0.01468 0.01476 2.59927 R23 2.08025 0.00097 0.00000 0.00274 0.00274 2.08300 R24 2.67901 -0.00765 0.00000 -0.04733 -0.04722 2.63178 R25 2.58459 -0.00019 0.00000 0.01418 0.01423 2.59882 R26 2.08031 0.00096 0.00000 0.00265 0.00265 2.08296 R27 2.07419 0.00096 0.00000 0.00422 0.00429 2.07849 R28 2.07504 0.00041 0.00000 0.00359 0.00362 2.07866 A1 2.01299 -0.00072 0.00000 -0.00448 -0.00505 2.00794 A2 2.10497 0.00086 0.00000 -0.00607 -0.00657 2.09840 A3 2.10560 0.00109 0.00000 -0.00837 -0.00882 2.09678 A4 2.10568 0.00108 0.00000 -0.00977 -0.01044 2.09524 A5 2.10543 0.00083 0.00000 -0.00757 -0.00825 2.09718 A6 2.01338 -0.00074 0.00000 -0.00511 -0.00591 2.00747 A7 1.99707 0.00072 0.00000 0.00238 0.00197 1.99904 A8 2.09866 0.00103 0.00000 -0.00120 -0.00168 2.09698 A9 2.13799 -0.00097 0.00000 -0.01624 -0.01661 2.12138 A10 2.09044 0.00031 0.00000 0.01192 0.01180 2.10224 A11 2.12940 -0.00024 0.00000 -0.02964 -0.02942 2.09999 A12 2.04664 0.00017 0.00000 0.01869 0.01860 2.06524 A13 2.12978 -0.00034 0.00000 -0.03069 -0.03048 2.09931 A14 2.04663 0.00021 0.00000 0.01897 0.01887 2.06549 A15 2.09035 0.00036 0.00000 0.01187 0.01178 2.10212 A16 2.09886 0.00102 0.00000 -0.00196 -0.00244 2.09643 A17 2.13805 -0.00098 0.00000 -0.01624 -0.01668 2.12138 A18 1.99673 0.00074 0.00000 0.00261 0.00216 1.99890 D1 -2.76218 -0.00356 0.00000 0.06407 0.06373 -2.69845 D2 0.00136 -0.00010 0.00000 -0.00654 -0.00644 -0.00507 D3 -0.00157 0.00006 0.00000 0.00500 0.00496 0.00339 D4 2.76197 0.00353 0.00000 -0.06561 -0.06521 2.69676 D5 -0.00653 0.00115 0.00000 0.01433 0.01429 0.00775 D6 -2.94739 -0.00031 0.00000 0.00633 0.00624 -2.94116 D7 -2.79676 -0.00168 0.00000 0.06555 0.06547 -2.73129 D8 0.54556 -0.00314 0.00000 0.05755 0.05742 0.60299 D9 -0.00089 0.00003 0.00000 0.00271 0.00265 0.00177 D10 2.94632 0.00141 0.00000 0.00513 0.00514 2.95146 D11 -2.94653 -0.00141 0.00000 -0.00453 -0.00464 -2.95117 D12 0.00067 -0.00004 0.00000 -0.00211 -0.00215 -0.00148 D13 2.94896 0.00023 0.00000 -0.00981 -0.00976 2.93920 D14 -0.54430 0.00308 0.00000 -0.06279 -0.06271 -0.60701 D15 0.00649 -0.00116 0.00000 -0.01290 -0.01293 -0.00644 D16 2.79642 0.00169 0.00000 -0.06587 -0.06588 2.73054 Item Value Threshold Converged? Maximum Force 0.007651 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.120107 0.001800 NO RMS Displacement 0.040024 0.001200 NO Predicted change in Energy= 7.198388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004133 0.052608 0.008479 2 1 0 -0.004597 -0.020255 1.105629 3 1 0 0.987009 -0.024697 -0.463089 4 6 0 -1.140955 -0.264158 -0.710246 5 1 0 -1.056907 -0.597667 -1.755465 6 1 0 -2.050265 -0.595309 -0.188118 7 6 0 0.189758 2.141228 0.111881 8 1 0 1.076707 2.221329 0.757615 9 1 0 0.405601 2.170167 -0.966368 10 6 0 -1.054786 2.456676 0.605377 11 1 0 -1.172644 2.798360 1.646708 12 6 0 -2.200353 2.134701 -0.118201 13 6 0 -2.097340 1.496431 -1.331987 14 1 0 -3.178759 2.233079 0.379806 15 1 0 -2.992727 1.073961 -1.811106 16 1 0 -1.264184 1.700446 -2.020595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099566 0.000000 3 H 1.100324 1.855849 0.000000 4 C 1.381763 2.155968 2.155610 0.000000 5 H 2.154690 3.102679 2.485180 1.100353 0.000000 6 H 2.155250 2.487815 3.102618 1.099602 1.855625 7 C 2.100147 2.386905 2.378535 2.869246 3.541567 8 H 2.536291 2.512973 2.557890 3.640095 4.337582 9 H 2.366911 3.042923 2.325673 2.895405 3.228391 10 C 2.690669 2.736482 3.386407 3.023446 3.860387 11 H 3.404169 3.098659 4.133400 3.864615 4.808448 12 C 3.028951 3.311033 3.865388 2.688377 3.384367 13 C 2.874542 3.552729 3.547115 2.097835 2.376359 14 H 3.869184 3.959751 4.812654 3.402507 4.132162 15 H 3.644962 4.316662 4.343097 2.536044 2.558288 16 H 2.901765 3.784263 3.235709 2.364714 2.322624 6 7 8 9 10 6 H 0.000000 7 C 3.549132 0.000000 8 H 4.313446 1.100031 0.000000 9 H 3.779525 1.100021 1.850708 0.000000 10 C 3.306845 1.375476 2.149843 2.164532 0.000000 11 H 3.956487 2.154915 2.486571 3.116673 1.102275 12 C 2.735027 2.401169 3.393182 2.740737 1.392679 13 C 2.384540 2.780528 3.868655 2.617692 2.400493 14 H 3.097711 3.380403 4.272221 3.829331 2.147589 15 H 2.511730 3.868481 4.947229 3.669316 3.392183 16 H 3.040787 2.618338 3.670088 2.029831 2.740704 11 12 13 14 15 11 H 0.000000 12 C 2.147447 0.000000 13 C 3.379749 1.375237 0.000000 14 H 2.439073 1.102255 2.154612 0.000000 15 H 4.271151 2.149175 1.099888 2.485610 0.000000 16 H 3.829218 2.164277 1.099978 3.116283 1.850467 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 -1.453079 0.671147 -0.256840 2 1 0 -1.294714 1.226495 -1.192551 3 1 0 -2.013127 1.215023 0.518568 4 6 0 -1.429710 -0.710418 -0.255354 5 1 0 -1.974231 -1.269852 0.520086 6 1 0 -1.257263 -1.261037 -1.191412 7 6 0 0.358600 1.394843 0.520787 8 1 0 0.208282 2.476276 0.386717 9 1 0 0.078985 1.014491 1.514364 10 6 0 1.237055 0.713811 -0.289427 11 1 0 1.801568 1.245605 -1.072709 12 6 0 1.258262 -0.678707 -0.289528 13 6 0 0.399318 -1.385387 0.519234 14 1 0 1.837464 -1.193203 -1.073610 15 1 0 0.280730 -2.470422 0.383630 16 1 0 0.109625 -1.015108 1.513681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420177 3.9037800 2.5028304 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 125.6808263819 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= 101.360676 Diff= 0.970D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 20.037831 Diff=-0.813D+02 RMSDP= 0.456D-01. It= 3 PL= 0.234D-01 DiagD=F ESCF= 6.012862 Diff=-0.140D+02 RMSDP= 0.411D-01. It= 4 PL= 0.605D-02 DiagD=F ESCF= -0.671534 Diff=-0.668D+01 RMSDP= 0.664D-02. It= 5 PL= 0.429D-02 DiagD=F ESCF= 3.109800 Diff= 0.378D+01 RMSDP= 0.301D-02. It= 6 PL= 0.153D-02 DiagD=F ESCF= 3.058207 Diff=-0.516D-01 RMSDP= 0.140D-02. It= 7 PL= 0.427D-03 DiagD=F ESCF= 3.049361 Diff=-0.885D-02 RMSDP= 0.379D-03. It= 8 PL= 0.142D-03 DiagD=F ESCF= 3.051192 Diff= 0.183D-02 RMSDP= 0.254D-03. It= 9 PL= 0.883D-04 DiagD=F ESCF= 3.050887 Diff=-0.305D-03 RMSDP= 0.420D-03. It= 10 PL= 0.470D-04 DiagD=F ESCF= 3.050308 Diff=-0.579D-03 RMSDP= 0.936D-04. It= 11 PL= 0.251D-04 DiagD=F ESCF= 3.050554 Diff= 0.246D-03 RMSDP= 0.553D-04. 3-point extrapolation. It= 12 PL= 0.146D-04 DiagD=F ESCF= 3.050539 Diff=-0.148D-04 RMSDP= 0.984D-04. It= 13 PL= 0.552D-04 DiagD=F ESCF= 3.050519 Diff=-0.202D-04 RMSDP= 0.665D-04. It= 14 PL= 0.246D-04 DiagD=F ESCF= 3.050555 Diff= 0.360D-04 RMSDP= 0.568D-04. It= 15 PL= 0.155D-04 DiagD=F ESCF= 3.050540 Diff=-0.151D-04 RMSDP= 0.123D-03. It= 16 PL= 0.116D-04 DiagD=F ESCF= 3.050494 Diff=-0.455D-04 RMSDP= 0.158D-04. 4-point extrapolation. It= 17 PL= 0.516D-05 DiagD=F ESCF= 3.050522 Diff= 0.274D-04 RMSDP= 0.709D-05. It= 18 PL= 0.162D-05 DiagD=F ESCF= 3.050524 Diff= 0.225D-05 RMSDP= 0.734D-05. It= 19 PL= 0.141D-05 DiagD=F ESCF= 3.050521 Diff=-0.268D-05 RMSDP= 0.352D-05. It= 20 PL= 0.851D-06 DiagD=F ESCF= 3.050521 Diff=-0.255D-07 RMSDP= 0.252D-05. 3-point extrapolation. It= 21 PL= 0.637D-06 DiagD=F ESCF= 3.050521 Diff=-0.307D-07 RMSDP= 0.634D-05. It= 22 PL= 0.267D-05 DiagD=F ESCF= 3.050521 Diff=-0.168D-07 RMSDP= 0.270D-05. It= 23 PL= 0.100D-05 DiagD=F ESCF= 3.050521 Diff= 0.337D-07 RMSDP= 0.227D-05. It= 24 PL= 0.583D-06 DiagD=F ESCF= 3.050521 Diff=-0.243D-07 RMSDP= 0.491D-05. It= 25 PL= 0.457D-06 DiagD=F ESCF= 3.050521 Diff=-0.728D-07 RMSDP= 0.632D-06. 4-point extrapolation. It= 26 PL= 0.213D-06 DiagD=F ESCF= 3.050521 Diff= 0.439D-07 RMSDP= 0.284D-06. It= 27 PL= 0.754D-07 DiagD=F ESCF= 3.050521 Diff= 0.351D-08 RMSDP= 0.296D-06. It= 28 PL= 0.564D-07 DiagD=F ESCF= 3.050521 Diff=-0.421D-08 RMSDP= 0.139D-06. It= 29 PL= 0.421D-07 DiagD=F ESCF= 3.050521 Diff=-0.396D-10 RMSDP= 0.997D-07. Energy= 0.112106788104 NIter= 30. Dipole moment= -0.227488 -0.003388 0.045170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004188864 0.003903173 0.002187470 2 1 -0.000245881 -0.001240778 0.000290472 3 1 0.000081549 -0.000961356 -0.000283337 4 6 -0.004701865 0.000282666 -0.003483836 5 1 0.000540904 -0.000816764 -0.000061359 6 1 0.000221166 -0.001028111 0.000650323 7 6 0.012965426 -0.004755120 0.000095296 8 1 -0.000015631 0.001415071 -0.000200146 9 1 0.000637038 0.000981900 -0.000643170 10 6 -0.006465583 0.004057694 0.006689436 11 1 0.000988029 0.000600089 -0.000364378 12 6 -0.004791374 0.004332713 0.008102675 13 6 -0.002692673 -0.009131651 -0.010202913 14 1 -0.000271775 0.000322408 -0.001140248 15 1 -0.000438079 0.001201269 -0.000497953 16 1 -0.000000115 0.000836798 -0.001138333 ------------------------------------------------------------------- Cartesian Forces: Max 0.012965426 RMS 0.003773788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012535145 RMS 0.002937939 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 --- -0.06514 0.00673 0.01853 0.01926 0.01967 Eigenvalues --- 0.02258 0.02326 0.02391 0.02436 0.02476 Eigenvalues --- 0.02614 0.02685 0.02764 0.02815 0.02994 Eigenvalues --- 0.04030 0.10655 0.13637 0.14642 0.14892 Eigenvalues --- 0.15177 0.15413 0.15838 0.15841 0.15899 Eigenvalues --- 0.15946 0.16268 0.20326 0.31219 0.31579 Eigenvalues --- 0.31798 0.32555 0.32880 0.32938 0.33434 Eigenvalues --- 0.33465 0.33621 0.33765 0.41101 0.49195 Eigenvalues --- 0.49807 0.521591000.000001000.000001000.00000 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 -0.01033 -0.00970 -0.11743 0.37653 0.22322 R6 R7 R8 R9 R10 1 0.05638 0.17929 0.09187 -0.06077 0.10305 R11 R12 R13 R14 R15 1 -0.00993 -0.00979 0.17795 0.38268 0.23373 R16 R17 R18 R19 R20 1 0.05634 0.10361 -0.06591 0.09022 -0.00502 R21 R22 R23 R24 R25 1 -0.01383 -0.12780 0.00303 0.04237 -0.12943 R26 R27 R28 A1 A2 1 0.00296 -0.00663 -0.01385 -0.00179 0.06147 A3 A4 A5 A6 A7 1 0.05703 0.05646 0.06105 -0.00087 0.01551 A8 A9 A10 A11 A12 1 0.04144 0.03602 0.02478 0.00660 -0.02894 A13 A14 A15 A16 A17 1 0.00443 -0.02772 0.02550 0.04248 0.03614 A18 D1 D2 D3 D4 1 0.01578 -0.30154 -0.00506 0.00175 0.29823 D5 D6 D7 D8 D9 1 0.04008 0.02850 -0.23560 -0.24717 0.00014 D10 D11 D12 D13 D14 1 0.01582 -0.01694 -0.00127 -0.03267 0.24561 D15 D16 1 -0.04274 0.23554 RFO step: Lambda0=6.014342626D-04 Lambda=-1.55552350D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02858609 RMS(Int)= 0.00030575 Iteration 2 RMS(Cart)= 0.00044156 RMS(Int)= 0.00005044 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07788 0.00087 0.00000 0.00065 0.00064 2.07852 R2 2.07931 0.00073 0.00000 0.00015 0.00011 2.07942 R3 2.61115 0.00699 0.00000 -0.00405 -0.00407 2.60708 R4 3.96870 -0.00085 0.00000 0.04743 0.04750 4.01620 R5 4.79290 0.00377 0.00000 0.07963 0.07956 4.87246 R6 4.47281 -0.00045 0.00000 0.00697 0.00696 4.47977 R7 5.08463 -0.00003 0.00000 0.02196 0.02184 5.10647 R8 4.51060 -0.00111 0.00000 0.01397 0.01399 4.52459 R9 5.17120 0.00013 0.00000 0.01795 0.01795 5.18915 R10 4.49478 -0.00099 0.00000 0.02145 0.02155 4.51633 R11 2.07937 0.00078 0.00000 0.00014 0.00012 2.07949 R12 2.07795 0.00078 0.00000 0.00044 0.00040 2.07835 R13 5.08030 0.00013 0.00000 0.02709 0.02703 5.10732 R14 3.96433 -0.00100 0.00000 0.04873 0.04874 4.01308 R15 4.79243 0.00350 0.00000 0.07327 0.07326 4.86569 R16 4.46866 -0.00025 0.00000 0.01105 0.01095 4.47961 R17 4.49067 -0.00093 0.00000 0.02527 0.02531 4.51598 R18 5.16845 0.00046 0.00000 0.02342 0.02347 5.19192 R19 4.50613 -0.00096 0.00000 0.01969 0.01976 4.52588 R20 2.07876 -0.00221 0.00000 -0.00269 -0.00265 2.07611 R21 2.07874 0.00099 0.00000 0.00220 0.00221 2.08095 R22 2.59927 0.01212 0.00000 0.00766 0.00774 2.60701 R23 2.08300 -0.00026 0.00000 -0.00010 -0.00010 2.08290 R24 2.63178 0.00795 0.00000 0.02534 0.02536 2.65714 R25 2.59882 0.01254 0.00000 0.00826 0.00829 2.60712 R26 2.08296 -0.00025 0.00000 -0.00006 -0.00006 2.08291 R27 2.07849 -0.00192 0.00000 -0.00220 -0.00219 2.07630 R28 2.07866 0.00098 0.00000 0.00220 0.00225 2.08091 A1 2.00794 0.00085 0.00000 0.00057 0.00055 2.00849 A2 2.09840 -0.00130 0.00000 -0.00070 -0.00070 2.09770 A3 2.09678 -0.00096 0.00000 0.00205 0.00210 2.09888 A4 2.09524 -0.00086 0.00000 0.00374 0.00373 2.09897 A5 2.09718 -0.00122 0.00000 0.00094 0.00093 2.09811 A6 2.00747 0.00085 0.00000 0.00140 0.00135 2.00882 A7 1.99904 -0.00049 0.00000 -0.00115 -0.00116 1.99788 A8 2.09698 0.00081 0.00000 0.00364 0.00360 2.10057 A9 2.12138 -0.00019 0.00000 0.00097 0.00096 2.12234 A10 2.10224 -0.00232 0.00000 -0.01114 -0.01118 2.09107 A11 2.09999 0.00291 0.00000 0.02207 0.02204 2.12202 A12 2.06524 -0.00066 0.00000 -0.00862 -0.00864 2.05660 A13 2.09931 0.00319 0.00000 0.02307 0.02304 2.12234 A14 2.06549 -0.00081 0.00000 -0.00897 -0.00903 2.05647 A15 2.10212 -0.00241 0.00000 -0.01117 -0.01121 2.09091 A16 2.09643 0.00078 0.00000 0.00384 0.00381 2.10024 A17 2.12138 -0.00016 0.00000 0.00117 0.00112 2.12250 A18 1.99890 -0.00050 0.00000 -0.00111 -0.00113 1.99777 D1 -2.69845 0.00327 0.00000 -0.00910 -0.00919 -2.70764 D2 -0.00507 0.00037 0.00000 0.00671 0.00675 0.00168 D3 0.00339 -0.00018 0.00000 -0.00397 -0.00396 -0.00057 D4 2.69676 -0.00307 0.00000 0.01184 0.01199 2.70875 D5 0.00775 0.00122 0.00000 0.01733 0.01726 0.02502 D6 -2.94116 0.00170 0.00000 0.00424 0.00421 -2.93695 D7 -2.73129 0.00097 0.00000 0.00743 0.00742 -2.72387 D8 0.60299 0.00145 0.00000 -0.00567 -0.00564 0.59735 D9 0.00177 -0.00009 0.00000 -0.00161 -0.00168 0.00009 D10 2.95146 -0.00056 0.00000 0.01423 0.01420 2.96565 D11 -2.95117 0.00058 0.00000 -0.01406 -0.01412 -2.96529 D12 -0.00148 0.00010 0.00000 0.00178 0.00175 0.00028 D13 2.93920 -0.00146 0.00000 -0.00109 -0.00108 2.93812 D14 -0.60701 -0.00123 0.00000 0.01001 0.00993 -0.59708 D15 -0.00644 -0.00117 0.00000 -0.01762 -0.01761 -0.02405 D16 2.73054 -0.00094 0.00000 -0.00652 -0.00659 2.72394 Item Value Threshold Converged? Maximum Force 0.012535 0.000450 NO RMS Force 0.002938 0.000300 NO Maximum Displacement 0.089122 0.001800 NO RMS Displacement 0.028865 0.001200 NO Predicted change in Energy=-4.850767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000736 0.043944 0.000000 2 1 0 0.000333 -0.029451 1.097451 3 1 0 0.990631 -0.022646 -0.472857 4 6 0 -1.135354 -0.278059 -0.715735 5 1 0 -1.056121 -0.602979 -1.764100 6 1 0 -2.044677 -0.608145 -0.192510 7 6 0 0.214852 2.153749 0.138109 8 1 0 1.088085 2.240294 0.799140 9 1 0 0.452762 2.173800 -0.936887 10 6 0 -1.046320 2.461065 0.605242 11 1 0 -1.175445 2.817838 1.640102 12 6 0 -2.202240 2.133959 -0.125485 13 6 0 -2.129450 1.490366 -1.343623 14 1 0 -3.177475 2.251585 0.374497 15 1 0 -3.035069 1.074904 -1.806713 16 1 0 -1.302351 1.676675 -2.046311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099903 0.000000 3 H 1.100380 1.856504 0.000000 4 C 1.379608 2.153888 2.155002 0.000000 5 H 2.155086 3.103789 2.488632 1.100418 0.000000 6 H 2.154060 2.486152 3.103948 1.099813 1.856654 7 C 2.125283 2.394309 2.389939 2.909604 3.582362 8 H 2.578392 2.534548 2.597763 3.685190 4.387712 9 H 2.370592 3.032745 2.308464 2.929613 3.266728 10 C 2.702228 2.745982 3.388258 3.042320 3.873273 11 H 3.429922 3.127935 4.150281 3.890521 4.827507 12 C 3.038178 3.320729 3.868596 2.702679 3.389613 13 C 2.903254 3.578360 3.575240 2.123629 2.389755 14 H 3.886592 3.977970 4.823198 3.428989 4.149972 15 H 3.678894 4.343665 4.380644 2.574813 2.594868 16 H 2.923594 3.806717 3.259021 2.370508 2.310215 6 7 8 9 10 6 H 0.000000 7 C 3.583690 0.000000 8 H 4.348697 1.098630 0.000000 9 H 3.811891 1.101190 1.849824 0.000000 10 C 3.324631 1.379570 2.154535 2.169777 0.000000 11 H 3.981381 2.151726 2.482809 3.115561 1.102223 12 C 2.747445 2.431503 3.419426 2.776508 1.406098 13 C 2.394994 2.851554 3.937811 2.701913 2.431770 14 H 3.127744 3.401961 4.286660 3.860622 2.153821 15 H 2.533610 3.938048 5.014878 3.758874 3.419662 16 H 3.034473 2.702073 3.758782 2.135036 2.776969 11 12 13 14 15 11 H 0.000000 12 C 2.153903 0.000000 13 C 3.402194 1.379627 0.000000 14 H 2.435267 1.102226 2.151685 0.000000 15 H 4.286788 2.154467 1.098729 2.482445 0.000000 16 H 3.861088 2.169903 1.101169 3.115594 1.849823 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 1.436387 -0.721289 -0.251757 2 1 0 1.259017 -1.270819 -1.187889 3 1 0 1.965858 -1.288196 0.528700 4 6 0 1.469549 0.657920 -0.252544 5 1 0 2.025223 1.199727 0.527580 6 1 0 1.317258 1.214650 -1.188732 7 6 0 -0.420507 -1.417808 0.512201 8 1 0 -0.324880 -2.501810 0.361261 9 1 0 -0.112166 -1.067188 1.509504 10 6 0 -1.265219 -0.674606 -0.286125 11 1 0 -1.864985 -1.174735 -1.063972 12 6 0 -1.231941 0.731098 -0.285285 13 6 0 -0.353085 1.432948 0.513707 14 1 0 -1.807607 1.259855 -1.062412 15 1 0 -0.207579 2.511695 0.364242 16 1 0 -0.061245 1.067240 1.510532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3364908 3.8772868 2.4493947 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 124.9182110537 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= 100.719485 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.412D-01 DiagD=T ESCF= 19.741220 Diff=-0.810D+02 RMSDP= 0.453D-01. It= 3 PL= 0.229D-01 DiagD=F ESCF= 5.985945 Diff=-0.138D+02 RMSDP= 0.420D-01. It= 4 PL= 0.591D-02 DiagD=F ESCF= -0.856117 Diff=-0.684D+01 RMSDP= 0.715D-02. It= 5 PL= 0.499D-02 DiagD=F ESCF= 3.115804 Diff= 0.397D+01 RMSDP= 0.331D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.054025 Diff=-0.618D-01 RMSDP= 0.180D-02. It= 7 PL= 0.465D-03 DiagD=F ESCF= 3.039873 Diff=-0.142D-01 RMSDP= 0.620D-03. It= 8 PL= 0.179D-03 DiagD=F ESCF= 3.041882 Diff= 0.201D-02 RMSDP= 0.423D-03. It= 9 PL= 0.127D-03 DiagD=F ESCF= 3.041052 Diff=-0.830D-03 RMSDP= 0.783D-03. It= 10 PL= 0.759D-04 DiagD=F ESCF= 3.039138 Diff=-0.191D-02 RMSDP= 0.142D-03. It= 11 PL= 0.285D-04 DiagD=F ESCF= 3.040112 Diff= 0.974D-03 RMSDP= 0.737D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 3.040086 Diff=-0.262D-04 RMSDP= 0.111D-03. It= 13 PL= 0.151D-04 DiagD=F ESCF= 3.040044 Diff=-0.419D-04 RMSDP= 0.286D-04. 4-point extrapolation. It= 14 PL= 0.565D-05 DiagD=F ESCF= 3.040059 Diff= 0.148D-04 RMSDP= 0.178D-04. It= 15 PL= 0.783D-05 DiagD=F ESCF= 3.040058 Diff=-0.587D-06 RMSDP= 0.743D-04. It= 16 PL= 0.331D-05 DiagD=F ESCF= 3.040041 Diff=-0.170D-04 RMSDP= 0.561D-05. It= 17 PL= 0.772D-05 DiagD=F ESCF= 3.040056 Diff= 0.150D-04 RMSDP= 0.820D-05. It= 18 PL= 0.281D-05 DiagD=F ESCF= 3.040056 Diff=-0.296D-06 RMSDP= 0.105D-04. 3-point extrapolation. It= 19 PL= 0.119D-05 DiagD=F ESCF= 3.040055 Diff=-0.376D-06 RMSDP= 0.332D-05. It= 20 PL= 0.118D-05 DiagD=F ESCF= 3.040056 Diff= 0.123D-06 RMSDP= 0.180D-05. It= 21 PL= 0.445D-06 DiagD=F ESCF= 3.040055 Diff=-0.579D-07 RMSDP= 0.200D-05. It= 22 PL= 0.312D-06 DiagD=F ESCF= 3.040055 Diff=-0.149D-07 RMSDP= 0.754D-06. 4-point extrapolation. It= 23 PL= 0.163D-06 DiagD=F ESCF= 3.040055 Diff= 0.190D-08 RMSDP= 0.516D-06. It= 24 PL= 0.318D-06 DiagD=F ESCF= 3.040055 Diff=-0.389D-08 RMSDP= 0.208D-05. It= 25 PL= 0.105D-06 DiagD=F ESCF= 3.040055 Diff=-0.117D-07 RMSDP= 0.220D-06. It= 26 PL= 0.238D-06 DiagD=F ESCF= 3.040055 Diff= 0.136D-07 RMSDP= 0.285D-06. It= 27 PL= 0.107D-06 DiagD=F ESCF= 3.040055 Diff=-0.365D-09 RMSDP= 0.389D-06. It= 28 PL= 0.543D-07 DiagD=F ESCF= 3.040055 Diff=-0.507D-09 RMSDP= 0.113D-06. It= 29 PL= 0.286D-07 DiagD=F ESCF= 3.040055 Diff= 0.160D-09 RMSDP= 0.695D-07. Energy= 0.111722168048 NIter= 30. Dipole moment= 0.209996 -0.004750 0.051446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382687 -0.003897687 0.000101229 2 1 -0.000228736 -0.000096458 -0.000089223 3 1 -0.000255972 0.000133760 -0.000255413 4 6 0.001397643 -0.003066372 0.000652275 5 1 0.000242107 0.000261484 0.000099883 6 1 0.000173168 -0.000021768 0.000197307 7 6 -0.002029753 0.002822009 -0.000604039 8 1 -0.000188707 0.000498517 0.000397406 9 1 -0.000838824 -0.000307129 0.000186858 10 6 -0.003889539 -0.001022140 -0.003865692 11 1 0.000274860 -0.000364252 -0.000191964 12 6 0.004983122 0.001588650 0.001809537 13 6 -0.000043637 0.003346691 0.000709974 14 1 0.000202803 -0.000380533 -0.000241001 15 1 -0.000456069 0.000489764 0.000213040 16 1 0.000274847 0.000015464 0.000879823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004983122 RMS 0.001558333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007108567 RMS 0.001234491 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 --- -0.07135 0.00669 0.00839 0.01926 0.01967 Eigenvalues --- 0.02199 0.02258 0.02390 0.02407 0.02472 Eigenvalues --- 0.02519 0.02678 0.02745 0.02802 0.03153 Eigenvalues --- 0.04051 0.11884 0.13705 0.14631 0.14906 Eigenvalues --- 0.15154 0.15410 0.15799 0.15866 0.15921 Eigenvalues --- 0.16027 0.16674 0.20263 0.31333 0.31728 Eigenvalues --- 0.31835 0.32548 0.32885 0.32998 0.33434 Eigenvalues --- 0.33468 0.33685 0.33763 0.42936 0.49340 Eigenvalues --- 0.50945 0.550471000.000001000.000001000.00000 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 -0.01180 -0.01103 -0.11626 0.38467 0.29467 R6 R7 R8 R9 R10 1 0.08020 0.20151 0.11968 0.00856 0.13506 R11 R12 R13 R14 R15 1 -0.01131 -0.01093 0.20996 0.39634 0.29611 R16 R17 R18 R19 R20 1 0.08758 0.14444 0.01343 0.12949 -0.00411 R21 R22 R23 R24 R25 1 -0.01415 -0.12312 0.00100 0.02994 -0.12401 R26 R27 R28 A1 A2 1 0.00099 -0.00616 -0.01369 -0.00339 0.05226 A3 A4 A5 A6 A7 1 0.04824 0.04992 0.05338 -0.00236 0.01559 A8 A9 A10 A11 A12 1 0.02960 0.02604 0.00995 0.02507 -0.02775 A13 A14 A15 A16 A17 1 0.02314 -0.02660 0.01142 0.03238 0.02563 A18 D1 D2 D3 D4 1 0.01585 -0.26089 0.00652 -0.00545 0.26196 D5 D6 D7 D8 D9 1 0.05851 0.01344 -0.15990 -0.20497 -0.00303 D10 D11 D12 D13 D14 1 0.04950 -0.05085 0.00168 -0.01428 0.21159 D15 D16 1 -0.06412 0.16176 RFO step: Lambda0=1.332634792D-04 Lambda=-3.41881065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01782385 RMS(Int)= 0.00023181 Iteration 2 RMS(Cart)= 0.00020329 RMS(Int)= 0.00013832 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07852 -0.00056 0.00000 -0.00098 -0.00095 2.07757 R2 2.07942 -0.00053 0.00000 -0.00063 -0.00063 2.07879 R3 2.60708 -0.00123 0.00000 0.00676 0.00674 2.61382 R4 4.01620 0.00066 0.00000 -0.02344 -0.02347 3.99273 R5 4.87246 -0.00070 0.00000 -0.00417 -0.00418 4.86827 R6 4.47977 0.00061 0.00000 0.00807 0.00815 4.48792 R7 5.10647 0.00099 0.00000 0.01934 0.01935 5.12582 R8 4.52459 0.00082 0.00000 0.01964 0.01956 4.54414 R9 5.18915 0.00044 0.00000 0.05431 0.05436 5.24351 R10 4.51633 0.00088 0.00000 0.00801 0.00801 4.52434 R11 2.07949 -0.00053 0.00000 -0.00059 -0.00059 2.07890 R12 2.07835 -0.00043 0.00000 -0.00051 -0.00049 2.07786 R13 5.10732 0.00091 0.00000 0.01864 0.01862 5.12595 R14 4.01308 0.00078 0.00000 -0.01864 -0.01868 3.99439 R15 4.86569 -0.00046 0.00000 0.00487 0.00487 4.87056 R16 4.47961 0.00055 0.00000 0.00875 0.00881 4.48842 R17 4.51598 0.00082 0.00000 0.00987 0.00985 4.52584 R18 5.19192 0.00025 0.00000 0.05154 0.05161 5.24353 R19 4.52588 0.00070 0.00000 0.01865 0.01857 4.54445 R20 2.07611 0.00054 0.00000 0.00030 0.00031 2.07642 R21 2.08095 -0.00064 0.00000 -0.00108 -0.00112 2.07983 R22 2.60701 -0.00286 0.00000 0.00217 0.00216 2.60917 R23 2.08290 -0.00033 0.00000 -0.00170 -0.00170 2.08120 R24 2.65714 -0.00711 0.00000 -0.02572 -0.02570 2.63144 R25 2.60712 -0.00282 0.00000 0.00264 0.00262 2.60974 R26 2.08291 -0.00033 0.00000 -0.00165 -0.00165 2.08125 R27 2.07630 0.00037 0.00000 0.00000 0.00000 2.07629 R28 2.08091 -0.00060 0.00000 -0.00068 -0.00071 2.08020 A1 2.00849 0.00020 0.00000 0.00154 0.00143 2.00992 A2 2.09770 0.00020 0.00000 -0.00532 -0.00550 2.09221 A3 2.09888 0.00024 0.00000 -0.00668 -0.00679 2.09209 A4 2.09897 0.00021 0.00000 -0.00661 -0.00675 2.09222 A5 2.09811 0.00011 0.00000 -0.00598 -0.00618 2.09193 A6 2.00882 0.00018 0.00000 0.00100 0.00085 2.00967 A7 1.99788 0.00091 0.00000 0.00256 0.00212 2.00000 A8 2.10057 -0.00066 0.00000 -0.00952 -0.00992 2.09065 A9 2.12234 -0.00036 0.00000 -0.00981 -0.01018 2.11216 A10 2.09107 0.00005 0.00000 -0.00027 -0.00031 2.09075 A11 2.12202 -0.00069 0.00000 -0.00896 -0.00893 2.11309 A12 2.05660 0.00072 0.00000 0.01092 0.01089 2.06749 A13 2.12234 -0.00085 0.00000 -0.00941 -0.00939 2.11295 A14 2.05647 0.00079 0.00000 0.01100 0.01097 2.06744 A15 2.09091 0.00012 0.00000 0.00027 0.00023 2.09114 A16 2.10024 -0.00057 0.00000 -0.00832 -0.00869 2.09155 A17 2.12250 -0.00042 0.00000 -0.01041 -0.01076 2.11174 A18 1.99777 0.00090 0.00000 0.00252 0.00212 1.99988 D1 -2.70764 -0.00161 0.00000 0.02807 0.02804 -2.67961 D2 0.00168 -0.00022 0.00000 -0.00247 -0.00245 -0.00077 D3 -0.00057 0.00011 0.00000 0.00084 0.00083 0.00026 D4 2.70875 0.00150 0.00000 -0.02970 -0.02965 2.67910 D5 0.02502 -0.00062 0.00000 -0.01139 -0.01133 0.01369 D6 -2.93695 -0.00123 0.00000 -0.02364 -0.02357 -2.96052 D7 -2.72387 -0.00048 0.00000 0.03868 0.03855 -2.68533 D8 0.59735 -0.00109 0.00000 0.02644 0.02630 0.62365 D9 0.00009 0.00003 0.00000 -0.00074 -0.00076 -0.00067 D10 2.96565 0.00050 0.00000 0.01140 0.01146 2.97711 D11 -2.96529 -0.00051 0.00000 -0.01169 -0.01176 -2.97705 D12 0.00028 -0.00004 0.00000 0.00045 0.00045 0.00072 D13 2.93812 0.00109 0.00000 0.02243 0.02236 2.96048 D14 -0.59708 0.00101 0.00000 -0.02580 -0.02568 -0.62276 D15 -0.02405 0.00054 0.00000 0.00902 0.00895 -0.01510 D16 2.72394 0.00046 0.00000 -0.03921 -0.03910 2.68485 Item Value Threshold Converged? Maximum Force 0.007109 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.048309 0.001800 NO RMS Displacement 0.017871 0.001200 NO Predicted change in Energy=-1.055665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004222 0.040230 0.001019 2 1 0 0.004310 -0.054251 1.096352 3 1 0 0.992987 -0.035987 -0.475048 4 6 0 -1.133053 -0.280242 -0.718057 5 1 0 -1.045282 -0.610586 -1.763716 6 1 0 -2.033235 -0.629198 -0.191822 7 6 0 0.199973 2.139916 0.132129 8 1 0 1.074845 2.247219 0.788205 9 1 0 0.427198 2.177522 -0.944100 10 6 0 -1.056205 2.462466 0.605780 11 1 0 -1.173349 2.837921 1.634480 12 6 0 -2.201660 2.139435 -0.117158 13 6 0 -2.117567 1.486825 -1.331337 14 1 0 -3.182226 2.272083 0.366441 15 1 0 -3.027232 1.090193 -1.802924 16 1 0 -1.292299 1.693355 -2.029923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099401 0.000000 3 H 1.100048 1.856641 0.000000 4 C 1.383173 2.153311 2.153778 0.000000 5 H 2.153906 3.096957 2.478986 1.100107 0.000000 6 H 2.153266 2.478214 3.096794 1.099554 1.856676 7 C 2.112863 2.404657 2.394178 2.890837 3.565130 8 H 2.576178 2.556905 2.610659 3.678545 4.378846 9 H 2.374905 3.053374 2.332327 2.919946 3.257839 10 C 2.712466 2.774747 3.407294 3.046457 3.880500 11 H 3.447020 3.168773 4.171627 3.906276 4.843174 12 C 3.047383 3.339337 3.881536 2.712534 3.407489 13 C 2.893060 3.573647 3.567595 2.113742 2.394970 14 H 3.907449 4.012308 4.844347 3.448131 4.172994 15 H 3.680536 4.348080 4.381061 2.577391 2.611956 16 H 2.922073 3.809058 3.260490 2.375171 2.332387 6 7 8 9 10 6 H 0.000000 7 C 3.572135 0.000000 8 H 4.346767 1.098795 0.000000 9 H 3.807536 1.100598 1.850725 0.000000 10 C 3.339034 1.380712 2.149648 2.164211 0.000000 11 H 4.011944 2.151809 2.473760 3.105955 1.101323 12 C 2.774757 2.414536 3.400998 2.756117 1.392500 13 C 2.404820 2.817667 3.906680 2.665116 2.414703 14 H 3.170059 3.392881 4.277985 3.841146 2.147905 15 H 2.557339 3.906558 4.987955 3.721955 3.401461 16 H 3.053171 2.664725 3.721825 2.090478 2.755758 11 12 13 14 15 11 H 0.000000 12 C 2.147915 0.000000 13 C 3.393092 1.381016 0.000000 14 H 2.442065 1.101350 2.152343 0.000000 15 H 4.278688 2.150415 1.098727 2.475284 0.000000 16 H 3.840837 2.164393 1.100793 3.106334 1.850764 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 -1.459532 0.685348 -0.250477 2 1 0 -1.315600 1.233354 -1.192632 3 1 0 -2.013375 1.230779 0.527897 4 6 0 -1.452889 -0.697809 -0.250025 5 1 0 -2.001664 -1.248179 0.528547 6 1 0 -1.304381 -1.244835 -1.192218 7 6 0 0.374012 1.410005 0.509244 8 1 0 0.265555 2.494729 0.371543 9 1 0 0.094308 1.045024 1.509179 10 6 0 1.252644 0.702071 -0.286496 11 1 0 1.849795 1.230162 -1.046392 12 6 0 1.259380 -0.690413 -0.287220 13 6 0 0.387909 -1.407628 0.508610 14 1 0 1.862191 -1.211872 -1.047267 15 1 0 0.289053 -2.493170 0.370668 16 1 0 0.104970 -1.045427 1.508860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4014689 3.8554443 2.4577002 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 125.0915334003 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= 100.640797 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.450D-01 DiagD=T ESCF= 19.953439 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.248D-01 DiagD=F ESCF= 5.984038 Diff=-0.140D+02 RMSDP= 0.423D-01. It= 4 PL= 0.612D-02 DiagD=F ESCF= -0.970253 Diff=-0.695D+01 RMSDP= 0.715D-02. It= 5 PL= 0.500D-02 DiagD=F ESCF= 3.114372 Diff= 0.408D+01 RMSDP= 0.336D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050097 Diff=-0.643D-01 RMSDP= 0.169D-02. It= 7 PL= 0.505D-03 DiagD=F ESCF= 3.037475 Diff=-0.126D-01 RMSDP= 0.496D-03. It= 8 PL= 0.173D-03 DiagD=F ESCF= 3.039913 Diff= 0.244D-02 RMSDP= 0.333D-03. It= 9 PL= 0.107D-03 DiagD=F ESCF= 3.039394 Diff=-0.519D-03 RMSDP= 0.583D-03. It= 10 PL= 0.603D-04 DiagD=F ESCF= 3.038304 Diff=-0.109D-02 RMSDP= 0.119D-03. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.038810 Diff= 0.507D-03 RMSDP= 0.675D-04. It= 12 PL= 0.189D-04 DiagD=F ESCF= 3.038788 Diff=-0.220D-04 RMSDP= 0.118D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 3.038743 Diff=-0.453D-04 RMSDP= 0.240D-04. 4-point extrapolation. It= 14 PL= 0.603D-05 DiagD=F ESCF= 3.038764 Diff= 0.207D-04 RMSDP= 0.140D-04. It= 15 PL= 0.567D-05 DiagD=F ESCF= 3.038765 Diff= 0.129D-05 RMSDP= 0.488D-04. It= 16 PL= 0.222D-05 DiagD=F ESCF= 3.038756 Diff=-0.921D-05 RMSDP= 0.194D-05. It= 17 PL= 0.408D-05 DiagD=F ESCF= 3.038762 Diff= 0.595D-05 RMSDP= 0.347D-05. It= 18 PL= 0.132D-05 DiagD=F ESCF= 3.038762 Diff=-0.523D-07 RMSDP= 0.396D-05. It= 19 PL= 0.649D-06 DiagD=F ESCF= 3.038762 Diff=-0.552D-07 RMSDP= 0.139D-05. It= 20 PL= 0.398D-06 DiagD=F ESCF= 3.038762 Diff= 0.105D-07 RMSDP= 0.901D-06. 3-point extrapolation. It= 21 PL= 0.280D-06 DiagD=F ESCF= 3.038762 Diff=-0.383D-08 RMSDP= 0.203D-05. It= 22 PL= 0.110D-05 DiagD=F ESCF= 3.038762 Diff=-0.279D-08 RMSDP= 0.967D-06. It= 23 PL= 0.351D-06 DiagD=F ESCF= 3.038762 Diff= 0.544D-08 RMSDP= 0.845D-06. It= 24 PL= 0.261D-06 DiagD=F ESCF= 3.038762 Diff=-0.330D-08 RMSDP= 0.196D-05. It= 25 PL= 0.167D-06 DiagD=F ESCF= 3.038762 Diff=-0.113D-07 RMSDP= 0.215D-06. It= 26 PL= 0.821D-07 DiagD=F ESCF= 3.038762 Diff= 0.729D-08 RMSDP= 0.877D-07. Energy= 0.111674628648 NIter= 27. Dipole moment= -0.210846 -0.001013 0.052874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002604852 0.003634051 0.001612497 2 1 0.000032248 0.000109050 0.000348828 3 1 0.000255094 0.000192592 -0.000116136 4 6 -0.003818324 0.001627364 -0.002336819 5 1 -0.000060776 0.000154204 -0.000276507 6 1 -0.000288261 0.000054710 0.000052878 7 6 0.004503184 -0.002839517 -0.001112182 8 1 0.000367826 -0.000496926 0.000154941 9 1 0.000186165 -0.000558863 -0.000368936 10 6 -0.001682432 0.002028653 0.002871645 11 1 0.000191914 -0.000196357 0.000663132 12 6 -0.002685300 0.001688126 0.001868990 13 6 0.000663778 -0.003811538 -0.003342484 14 1 -0.000536348 -0.000469091 0.000157141 15 1 -0.000093920 -0.000608421 -0.000062085 16 1 0.000360299 -0.000508038 -0.000114903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004503184 RMS 0.001664015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005260922 RMS 0.001235336 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 --- -0.07566 0.00687 0.01264 0.01931 0.01968 Eigenvalues --- 0.02258 0.02389 0.02404 0.02472 0.02514 Eigenvalues --- 0.02702 0.02736 0.02854 0.03009 0.03227 Eigenvalues --- 0.04080 0.11899 0.13714 0.14626 0.14867 Eigenvalues --- 0.15158 0.15396 0.15779 0.15865 0.15910 Eigenvalues --- 0.16024 0.16757 0.20298 0.31230 0.31644 Eigenvalues --- 0.31749 0.32601 0.32845 0.32951 0.33434 Eigenvalues --- 0.33501 0.33672 0.33761 0.43151 0.49249 Eigenvalues --- 0.51079 0.557121000.000001000.000001000.00000 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 -0.01419 -0.01413 -0.13376 0.37595 0.24766 R6 R7 R8 R9 R10 1 0.04748 0.12400 0.04896 -0.13499 0.10035 R11 R12 R13 R14 R15 1 -0.01393 -0.01308 0.12974 0.37749 0.23812 R16 R17 R18 R19 R20 1 0.05099 0.10316 -0.12962 0.05503 -0.01231 R21 R22 R23 R24 R25 1 -0.01725 -0.14114 -0.00204 0.04502 -0.13922 R26 R27 R28 A1 A2 1 -0.00170 -0.01358 -0.01632 -0.00087 0.05885 A3 A4 A5 A6 A7 1 0.06200 0.06322 0.05978 0.00079 0.01568 A8 A9 A10 A11 A12 1 0.04601 0.04600 0.01460 0.03389 -0.04671 A13 A14 A15 A16 A17 1 0.03299 -0.04657 0.01557 0.04807 0.04571 A18 D1 D2 D3 D4 1 0.01501 -0.29652 0.00541 -0.00355 0.29838 D5 D6 D7 D8 D9 1 0.05587 0.04785 -0.22887 -0.23689 -0.00123 D10 D11 D12 D13 D14 1 0.01391 -0.01477 0.00038 -0.04781 0.24043 D15 D16 1 -0.05744 0.23081 RFO step: Lambda0=1.346966778D-04 Lambda=-2.13558850D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764680 RMS(Int)= 0.00006424 Iteration 2 RMS(Cart)= 0.00005269 RMS(Int)= 0.00003988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07757 0.00067 0.00000 0.00072 0.00072 2.07829 R2 2.07879 0.00070 0.00000 0.00066 0.00066 2.07945 R3 2.61382 0.00379 0.00000 -0.00067 -0.00067 2.61315 R4 3.99273 -0.00105 0.00000 0.01373 0.01372 4.00646 R5 4.86827 0.00001 0.00000 -0.00036 -0.00037 4.86790 R6 4.48792 -0.00036 0.00000 -0.00741 -0.00741 4.48051 R7 5.12582 -0.00006 0.00000 0.00012 0.00012 5.12594 R8 4.54414 -0.00056 0.00000 -0.00285 -0.00285 4.54129 R9 5.24351 -0.00024 0.00000 -0.01424 -0.01424 5.22927 R10 4.52434 -0.00093 0.00000 -0.00491 -0.00491 4.51943 R11 2.07890 0.00063 0.00000 0.00058 0.00058 2.07948 R12 2.07786 0.00054 0.00000 0.00049 0.00049 2.07835 R13 5.12595 -0.00008 0.00000 -0.00080 -0.00080 5.12515 R14 3.99439 -0.00107 0.00000 0.01079 0.01079 4.00519 R15 4.87056 -0.00010 0.00000 -0.00364 -0.00365 4.86692 R16 4.48842 -0.00038 0.00000 -0.00867 -0.00867 4.47975 R17 4.52584 -0.00089 0.00000 -0.00729 -0.00729 4.51854 R18 5.24353 -0.00023 0.00000 -0.01438 -0.01438 5.22915 R19 4.54445 -0.00050 0.00000 -0.00380 -0.00381 4.54065 R20 2.07642 0.00033 0.00000 0.00083 0.00083 2.07726 R21 2.07983 0.00055 0.00000 0.00084 0.00084 2.08067 R22 2.60917 0.00526 0.00000 0.00173 0.00173 2.61090 R23 2.08120 0.00053 0.00000 0.00121 0.00121 2.08241 R24 2.63144 0.00406 0.00000 0.01035 0.01035 2.64179 R25 2.60974 0.00481 0.00000 0.00103 0.00103 2.61077 R26 2.08125 0.00049 0.00000 0.00112 0.00112 2.08237 R27 2.07629 0.00038 0.00000 0.00085 0.00085 2.07715 R28 2.08020 0.00042 0.00000 0.00047 0.00047 2.08067 A1 2.00992 0.00011 0.00000 0.00055 0.00050 2.01042 A2 2.09221 -0.00012 0.00000 0.00330 0.00326 2.09546 A3 2.09209 -0.00043 0.00000 0.00293 0.00289 2.09498 A4 2.09222 -0.00043 0.00000 0.00252 0.00248 2.09470 A5 2.09193 -0.00006 0.00000 0.00332 0.00328 2.09521 A6 2.00967 0.00010 0.00000 0.00067 0.00062 2.01029 A7 2.00000 -0.00025 0.00000 0.00110 0.00097 2.00097 A8 2.09065 0.00033 0.00000 0.00487 0.00475 2.09540 A9 2.11216 0.00020 0.00000 0.00462 0.00450 2.11666 A10 2.09075 -0.00043 0.00000 -0.00086 -0.00088 2.08987 A11 2.11309 0.00028 0.00000 0.00217 0.00217 2.11526 A12 2.06749 0.00009 0.00000 -0.00265 -0.00267 2.06482 A13 2.11295 0.00029 0.00000 0.00207 0.00207 2.11501 A14 2.06744 0.00012 0.00000 -0.00246 -0.00249 2.06495 A15 2.09114 -0.00049 0.00000 -0.00122 -0.00124 2.08990 A16 2.09155 0.00019 0.00000 0.00392 0.00381 2.09536 A17 2.11174 0.00026 0.00000 0.00487 0.00477 2.11650 A18 1.99988 -0.00020 0.00000 0.00119 0.00107 2.00096 D1 -2.67961 0.00098 0.00000 -0.01627 -0.01629 -2.69589 D2 -0.00077 0.00007 0.00000 -0.00024 -0.00025 -0.00102 D3 0.00026 -0.00007 0.00000 0.00044 0.00045 0.00071 D4 2.67910 -0.00097 0.00000 0.01647 0.01649 2.69558 D5 0.01369 0.00025 0.00000 0.00121 0.00123 0.01492 D6 -2.96052 0.00070 0.00000 0.01087 0.01088 -2.94963 D7 -2.68533 -0.00045 0.00000 -0.02669 -0.02671 -2.71204 D8 0.62365 0.00001 0.00000 -0.01703 -0.01706 0.60659 D9 -0.00067 0.00003 0.00000 0.00110 0.00110 0.00043 D10 2.97711 -0.00051 0.00000 -0.01023 -0.01023 2.96688 D11 -2.97705 0.00052 0.00000 0.01046 0.01046 -2.96660 D12 0.00072 -0.00001 0.00000 -0.00087 -0.00087 -0.00014 D13 2.96048 -0.00065 0.00000 -0.01117 -0.01118 2.94930 D14 -0.62276 -0.00005 0.00000 0.01520 0.01522 -0.60754 D15 -0.01510 -0.00016 0.00000 0.00042 0.00041 -0.01469 D16 2.68485 0.00044 0.00000 0.02679 0.02681 2.71166 Item Value Threshold Converged? Maximum Force 0.005261 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.020003 0.001800 NO RMS Displacement 0.007632 0.001200 NO Predicted change in Energy=-3.962960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002927 0.040350 0.001919 2 1 0 0.004058 -0.044660 1.098411 3 1 0 0.992626 -0.028340 -0.474161 4 6 0 -1.134404 -0.279864 -0.716500 5 1 0 -1.050307 -0.604243 -1.764649 6 1 0 -2.039077 -0.620920 -0.192248 7 6 0 0.205078 2.146754 0.132792 8 1 0 1.080878 2.243202 0.790053 9 1 0 0.434078 2.171341 -0.943892 10 6 0 -1.053519 2.464598 0.605867 11 1 0 -1.173394 2.828190 1.639190 12 6 0 -2.203232 2.140420 -0.120359 13 6 0 -2.121405 1.490264 -1.336627 14 1 0 -3.182603 2.261498 0.369999 15 1 0 -3.028540 1.083623 -1.805607 16 1 0 -1.291736 1.684686 -2.033867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099783 0.000000 3 H 1.100398 1.857556 0.000000 4 C 1.382818 2.155300 2.155516 0.000000 5 H 2.155357 3.101923 2.484069 1.100413 0.000000 6 H 2.155171 2.484408 3.101911 1.099815 1.857522 7 C 2.120125 2.403150 2.391580 2.898963 3.569910 8 H 2.575983 2.547340 2.601140 3.680087 4.379086 9 H 2.370985 3.044106 2.317588 2.918947 3.252831 10 C 2.712528 2.767209 3.401163 3.047502 3.877775 11 H 3.440413 3.151525 4.161449 3.900102 4.835583 12 C 3.048341 3.336481 3.878428 2.712112 3.400896 13 C 2.899438 3.578127 3.570321 2.119453 2.391111 14 H 3.900844 4.000470 4.836166 3.440076 4.161235 15 H 3.680402 4.347757 4.379382 2.575462 2.600764 16 H 2.919661 3.805376 3.253529 2.370584 2.317318 6 7 8 9 10 6 H 0.000000 7 C 3.577975 0.000000 8 H 4.347670 1.099236 0.000000 9 H 3.805022 1.101042 1.852047 0.000000 10 C 3.335977 1.381626 2.153738 2.168109 0.000000 11 H 3.999992 2.152621 2.478908 3.112512 1.101964 12 C 2.767149 2.421587 3.409515 2.763072 1.397976 13 C 2.402806 2.828903 3.917180 2.673687 2.421362 14 H 3.151525 3.397914 4.284163 3.849003 2.151717 15 H 2.547043 3.917132 4.996938 3.730336 3.409253 16 H 3.043994 2.673644 3.730384 2.098408 2.762826 11 12 13 14 15 11 H 0.000000 12 C 2.151652 0.000000 13 C 3.397684 1.381559 0.000000 14 H 2.443134 1.101944 2.152561 0.000000 15 H 4.283889 2.153604 1.099178 2.478787 0.000000 16 H 3.848760 2.167955 1.101042 3.112340 1.851990 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 -1.457916 0.689393 -0.252004 2 1 0 -1.304451 1.240415 -1.191337 3 1 0 -2.003139 1.239277 0.529811 4 6 0 -1.455334 -0.693422 -0.251748 5 1 0 -1.999151 -1.244789 0.530023 6 1 0 -1.300741 -1.243989 -1.191200 7 6 0 0.381909 1.415001 0.511848 8 1 0 0.267006 2.498887 0.369339 9 1 0 0.089166 1.049306 1.508272 10 6 0 1.254368 0.700698 -0.286574 11 1 0 1.844139 1.224104 -1.056343 12 6 0 1.256552 -0.697276 -0.286506 13 6 0 0.385901 -1.413900 0.511694 14 1 0 1.847794 -1.219028 -1.056239 15 1 0 0.274051 -2.498046 0.369185 16 1 0 0.092443 -1.049100 1.508236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758806 3.8558519 2.4525310 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 124.9760482689 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= 8.806332 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431368 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072628 Diff=-0.359D+00 RMSDP= 0.248D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 3.026488 Diff=-0.461D-01 RMSDP= 0.349D-03. It= 5 PL= 0.533D-03 DiagD=F ESCF= 3.038204 Diff= 0.117D-01 RMSDP= 0.230D-03. It= 6 PL= 0.225D-03 DiagD=F ESCF= 3.037925 Diff=-0.279D-03 RMSDP= 0.299D-03. It= 7 PL= 0.759D-04 DiagD=F ESCF= 3.037589 Diff=-0.336D-03 RMSDP= 0.907D-04. It= 8 PL= 0.457D-04 DiagD=F ESCF= 3.037665 Diff= 0.757D-04 RMSDP= 0.687D-04. 3-point extrapolation. It= 9 PL= 0.294D-04 DiagD=F ESCF= 3.037642 Diff=-0.233D-04 RMSDP= 0.155D-03. It= 10 PL= 0.105D-03 DiagD=F ESCF= 3.037627 Diff=-0.143D-04 RMSDP= 0.821D-04. It= 11 PL= 0.345D-04 DiagD=F ESCF= 3.037655 Diff= 0.276D-04 RMSDP= 0.620D-04. It= 12 PL= 0.232D-04 DiagD=F ESCF= 3.037636 Diff=-0.190D-04 RMSDP= 0.155D-03. 3-point extrapolation. It= 13 PL= 0.407D-05 DiagD=F ESCF= 3.037565 Diff=-0.712D-04 RMSDP= 0.939D-05. It= 14 PL= 0.239D-05 DiagD=F ESCF= 3.037614 Diff= 0.492D-04 RMSDP= 0.701D-05. It= 15 PL= 0.167D-05 DiagD=F ESCF= 3.037611 Diff=-0.325D-05 RMSDP= 0.160D-04. It= 16 PL= 0.971D-06 DiagD=F ESCF= 3.037610 Diff=-0.784D-06 RMSDP= 0.142D-05. 4-point extrapolation. It= 17 PL= 0.575D-06 DiagD=F ESCF= 3.037610 Diff= 0.471D-06 RMSDP= 0.108D-05. It= 18 PL= 0.558D-06 DiagD=F ESCF= 3.037610 Diff= 0.222D-07 RMSDP= 0.715D-06. It= 19 PL= 0.225D-06 DiagD=F ESCF= 3.037610 Diff=-0.324D-07 RMSDP= 0.541D-06. It= 20 PL= 0.165D-06 DiagD=F ESCF= 3.037610 Diff=-0.145D-08 RMSDP= 0.410D-06. 3-point extrapolation. It= 21 PL= 0.136D-06 DiagD=F ESCF= 3.037610 Diff=-0.821D-09 RMSDP= 0.105D-05. It= 22 PL= 0.545D-06 DiagD=F ESCF= 3.037610 Diff=-0.373D-09 RMSDP= 0.474D-06. It= 23 PL= 0.154D-06 DiagD=F ESCF= 3.037610 Diff= 0.739D-09 RMSDP= 0.359D-06. It= 24 PL= 0.109D-06 DiagD=F ESCF= 3.037610 Diff=-0.626D-09 RMSDP= 0.926D-06. It= 25 PL= 0.410D-07 DiagD=F ESCF= 3.037610 Diff=-0.253D-08 RMSDP= 0.474D-07. Energy= 0.111632309187 NIter= 26. Dipole moment= -0.213680 -0.000335 0.050311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102709 -0.000005727 0.000018059 2 1 -0.000119539 0.000049910 -0.000111235 3 1 -0.000162513 0.000048591 -0.000044807 4 6 -0.000021296 -0.000236203 -0.000061496 5 1 0.000070276 0.000121084 0.000093946 6 1 0.000111014 0.000139408 0.000032271 7 6 0.000413486 0.000035950 -0.000008639 8 1 -0.000255297 0.000052941 -0.000049122 9 1 -0.000185694 -0.000165288 0.000160208 10 6 -0.000464617 0.000097094 -0.000212413 11 1 0.000166591 -0.000154452 -0.000038772 12 6 0.000364274 0.000295550 0.000389253 13 6 -0.000124625 -0.000115041 -0.000468857 14 1 0.000027960 -0.000180393 -0.000111177 15 1 0.000074747 0.000134374 0.000157251 16 1 0.000002524 -0.000117799 0.000255530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468857 RMS 0.000184798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000390194 RMS 0.000110057 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 --- -0.07030 0.00687 0.01170 0.01926 0.01967 Eigenvalues --- 0.02250 0.02385 0.02406 0.02442 0.02475 Eigenvalues --- 0.02659 0.02694 0.02777 0.02830 0.03206 Eigenvalues --- 0.04066 0.11921 0.13750 0.14640 0.14890 Eigenvalues --- 0.15111 0.15400 0.15620 0.15862 0.15912 Eigenvalues --- 0.16031 0.16728 0.20287 0.31311 0.31700 Eigenvalues --- 0.31804 0.32658 0.32873 0.33031 0.33434 Eigenvalues --- 0.33533 0.33737 0.33763 0.43145 0.49268 Eigenvalues --- 0.51133 0.605711000.000001000.000001000.00000 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 -0.01519 -0.01588 -0.13058 0.37859 0.25210 R6 R7 R8 R9 R10 1 0.04773 0.10384 0.03858 -0.15853 0.09679 R11 R12 R13 R14 R15 1 -0.01579 -0.01520 0.11844 0.37738 0.22428 R16 R17 R18 R19 R20 1 0.05626 0.10331 -0.14192 0.05359 -0.01684 R21 R22 R23 R24 R25 1 -0.01918 -0.12875 -0.00337 0.05129 -0.12502 R26 R27 R28 A1 A2 1 -0.00283 -0.01626 -0.01858 0.00278 0.05173 A3 A4 A5 A6 A7 1 0.05518 0.05928 0.05610 0.00598 0.02108 A8 A9 A10 A11 A12 1 0.04163 0.04329 -0.00059 0.04382 -0.04244 A13 A14 A15 A16 A17 1 0.04607 -0.04387 -0.00054 0.04270 0.04469 A18 D1 D2 D3 D4 1 0.02041 -0.29177 0.01860 -0.01062 0.29975 D5 D6 D7 D8 D9 1 0.07194 0.07099 -0.23176 -0.23271 -0.00321 D10 D11 D12 D13 D14 1 0.00731 -0.00812 0.00241 -0.06534 0.24277 D15 D16 1 -0.07183 0.23628 RFO step: Lambda0=1.851590787D-07 Lambda=-5.11830058D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129203 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07829 -0.00010 0.00000 -0.00026 -0.00026 2.07803 R2 2.07945 -0.00012 0.00000 -0.00030 -0.00030 2.07915 R3 2.61315 -0.00018 0.00000 -0.00007 -0.00007 2.61308 R4 4.00646 0.00004 0.00000 -0.00308 -0.00308 4.00338 R5 4.86790 0.00000 0.00000 -0.00150 -0.00150 4.86641 R6 4.48051 -0.00009 0.00000 -0.00429 -0.00429 4.47622 R7 5.12594 0.00001 0.00000 -0.00179 -0.00179 5.12415 R8 4.54129 0.00001 0.00000 -0.00129 -0.00129 4.54001 R9 5.22927 -0.00007 0.00000 -0.00021 -0.00021 5.22906 R10 4.51943 -0.00002 0.00000 -0.00335 -0.00335 4.51608 R11 2.07948 -0.00011 0.00000 -0.00034 -0.00033 2.07914 R12 2.07835 -0.00013 0.00000 -0.00036 -0.00036 2.07799 R13 5.12515 0.00004 0.00000 0.00129 0.00129 5.12644 R14 4.00519 0.00002 0.00000 0.00010 0.00010 4.00529 R15 4.86692 -0.00002 0.00000 -0.00030 -0.00030 4.86662 R16 4.47975 -0.00006 0.00000 -0.00187 -0.00187 4.47788 R17 4.51854 -0.00002 0.00000 -0.00014 -0.00014 4.51840 R18 5.22915 -0.00001 0.00000 0.00198 0.00198 5.23113 R19 4.54065 0.00002 0.00000 0.00153 0.00153 4.54217 R20 2.07726 -0.00023 0.00000 -0.00076 -0.00076 2.07649 R21 2.08067 -0.00016 0.00000 -0.00052 -0.00052 2.08015 R22 2.61090 -0.00004 0.00000 0.00013 0.00013 2.61102 R23 2.08241 -0.00011 0.00000 -0.00033 -0.00033 2.08208 R24 2.64179 -0.00039 0.00000 -0.00083 -0.00083 2.64096 R25 2.61077 0.00009 0.00000 0.00051 0.00051 2.61128 R26 2.08237 -0.00009 0.00000 -0.00027 -0.00027 2.08210 R27 2.07715 -0.00017 0.00000 -0.00052 -0.00052 2.07662 R28 2.08067 -0.00015 0.00000 -0.00040 -0.00040 2.08026 A1 2.01042 0.00014 0.00000 0.00077 0.00077 2.01119 A2 2.09546 -0.00006 0.00000 -0.00094 -0.00094 2.09452 A3 2.09498 -0.00008 0.00000 -0.00104 -0.00104 2.09394 A4 2.09470 -0.00006 0.00000 -0.00013 -0.00013 2.09456 A5 2.09521 -0.00005 0.00000 -0.00014 -0.00014 2.09506 A6 2.01029 0.00014 0.00000 0.00112 0.00112 2.01141 A7 2.00097 0.00017 0.00000 0.00102 0.00102 2.00199 A8 2.09540 -0.00011 0.00000 -0.00087 -0.00087 2.09453 A9 2.11666 -0.00007 0.00000 -0.00041 -0.00041 2.11625 A10 2.08987 -0.00016 0.00000 -0.00118 -0.00119 2.08869 A11 2.11526 -0.00003 0.00000 -0.00052 -0.00052 2.11474 A12 2.06482 0.00019 0.00000 0.00120 0.00120 2.06602 A13 2.11501 0.00003 0.00000 0.00002 0.00002 2.11504 A14 2.06495 0.00014 0.00000 0.00092 0.00092 2.06587 A15 2.08990 -0.00018 0.00000 -0.00114 -0.00114 2.08876 A16 2.09536 -0.00012 0.00000 -0.00049 -0.00049 2.09487 A17 2.11650 -0.00005 0.00000 -0.00029 -0.00029 2.11622 A18 2.00096 0.00017 0.00000 0.00100 0.00100 2.00196 D1 -2.69589 -0.00005 0.00000 0.00067 0.00067 -2.69523 D2 -0.00102 0.00006 0.00000 0.00309 0.00309 0.00207 D3 0.00071 -0.00002 0.00000 -0.00223 -0.00223 -0.00152 D4 2.69558 0.00008 0.00000 0.00019 0.00019 2.69578 D5 0.01492 -0.00008 0.00000 -0.00307 -0.00307 0.01185 D6 -2.94963 -0.00004 0.00000 0.00014 0.00014 -2.94950 D7 -2.71204 -0.00009 0.00000 -0.00257 -0.00257 -2.71460 D8 0.60659 -0.00006 0.00000 0.00064 0.00064 0.60724 D9 0.00043 -0.00002 0.00000 -0.00117 -0.00117 -0.00074 D10 2.96688 -0.00006 0.00000 -0.00255 -0.00255 2.96433 D11 -2.96660 0.00005 0.00000 0.00223 0.00224 -2.96436 D12 -0.00014 0.00001 0.00000 0.00085 0.00085 0.00071 D13 2.94930 0.00007 0.00000 0.00119 0.00119 2.95048 D14 -0.60754 0.00010 0.00000 0.00206 0.00207 -0.60547 D15 -0.01469 0.00007 0.00000 0.00239 0.00239 -0.01231 D16 2.71166 0.00010 0.00000 0.00327 0.00327 2.71493 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.003210 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-2.466266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001965 0.041971 0.001540 2 1 0 0.002933 -0.044147 1.097810 3 1 0 0.991166 -0.026746 -0.475199 4 6 0 -1.134888 -0.280686 -0.716475 5 1 0 -1.050331 -0.604621 -1.764538 6 1 0 -2.039077 -0.621632 -0.191713 7 6 0 0.204991 2.146636 0.132673 8 1 0 1.080065 2.243656 0.790143 9 1 0 0.433460 2.170548 -0.943859 10 6 0 -1.053438 2.465573 0.605657 11 1 0 -1.172007 2.827397 1.639566 12 6 0 -2.202662 2.140802 -0.120233 13 6 0 -2.120586 1.490242 -1.336574 14 1 0 -3.182337 2.259967 0.369664 15 1 0 -3.027790 1.084348 -1.805418 16 1 0 -1.290038 1.683591 -2.032726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099648 0.000000 3 H 1.100237 1.857758 0.000000 4 C 1.382783 2.154581 2.154718 0.000000 5 H 2.155096 3.101053 2.482750 1.100236 0.000000 6 H 2.154893 2.483176 3.101069 1.099626 1.857871 7 C 2.118497 2.402467 2.389806 2.899693 3.569966 8 H 2.575191 2.547335 2.600715 3.680790 4.379231 9 H 2.368714 3.042802 2.314904 2.918898 3.252186 10 C 2.711583 2.767099 3.400046 3.049033 3.878650 11 H 3.438013 3.149563 4.159048 3.900319 4.835440 12 C 3.046358 3.335009 3.876184 2.712794 3.401317 13 C 2.897112 3.576298 3.567383 2.119507 2.391036 14 H 3.898050 3.998135 4.833320 3.438991 4.160064 15 H 3.678459 4.345978 4.376760 2.575304 2.600891 16 H 2.915892 3.802251 3.248851 2.369593 2.316311 6 7 8 9 10 6 H 0.000000 7 C 3.578320 0.000000 8 H 4.347754 1.098834 0.000000 9 H 3.804659 1.100769 1.852082 0.000000 10 C 3.337382 1.381694 2.152933 2.167696 0.000000 11 H 4.000149 2.151810 2.476712 3.111762 1.101791 12 C 2.768197 2.420906 3.408175 2.761953 1.397536 13 C 2.403615 2.828046 3.915957 2.672113 2.421225 14 H 3.150524 3.397498 4.283123 3.848029 2.151784 15 H 2.547934 3.916060 4.995539 3.728587 3.408684 16 H 3.043754 2.671793 3.728224 2.095997 2.761981 11 12 13 14 15 11 H 0.000000 12 C 2.151872 0.000000 13 C 3.397822 1.381828 0.000000 14 H 2.444597 1.101799 2.151984 0.000000 15 H 4.283698 2.153319 1.098902 2.477286 0.000000 16 H 3.848111 2.167846 1.100828 3.111990 1.852172 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 1.450319 -0.701372 -0.251660 2 1 0 1.293094 -1.250375 -1.191395 3 1 0 1.990673 -1.255359 0.530413 4 6 0 1.462065 0.681361 -0.252210 5 1 0 2.010378 1.227313 0.529971 6 1 0 1.312292 1.232727 -1.191753 7 6 0 -0.393949 -1.411537 0.511475 8 1 0 -0.289312 -2.495996 0.368521 9 1 0 -0.097711 -1.048065 1.507378 10 6 0 -1.261018 -0.689866 -0.286310 11 1 0 -1.853320 -1.208969 -1.056800 12 6 0 -1.250388 0.707629 -0.286294 13 6 0 -0.373099 1.416432 0.512088 14 1 0 -1.835322 1.235562 -1.056423 15 1 0 -0.252538 2.499408 0.369912 16 1 0 -0.081810 1.047871 1.507645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779930 3.8569588 2.4535594 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 124.9996203302 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= 100.612731 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.902874 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.993957 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.603D-02 DiagD=F ESCF= -0.975030 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.494D-02 DiagD=F ESCF= 3.114738 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050075 Diff=-0.647D-01 RMSDP= 0.175D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036598 Diff=-0.135D-01 RMSDP= 0.548D-03. It= 8 PL= 0.165D-03 DiagD=F ESCF= 3.038961 Diff= 0.236D-02 RMSDP= 0.370D-03. It= 9 PL= 0.109D-03 DiagD=F ESCF= 3.038323 Diff=-0.638D-03 RMSDP= 0.660D-03. It= 10 PL= 0.664D-04 DiagD=F ESCF= 3.036941 Diff=-0.138D-02 RMSDP= 0.130D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037604 Diff= 0.664D-03 RMSDP= 0.714D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037580 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.037534 Diff=-0.460D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.585D-05 DiagD=F ESCF= 3.037553 Diff= 0.193D-04 RMSDP= 0.158D-04. It= 15 PL= 0.610D-05 DiagD=F ESCF= 3.037554 Diff= 0.799D-06 RMSDP= 0.598D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.037542 Diff=-0.124D-04 RMSDP= 0.320D-05. It= 17 PL= 0.539D-05 DiagD=F ESCF= 3.037551 Diff= 0.925D-05 RMSDP= 0.528D-05. It= 18 PL= 0.188D-05 DiagD=F ESCF= 3.037551 Diff=-0.122D-06 RMSDP= 0.640D-05. It= 19 PL= 0.886D-06 DiagD=F ESCF= 3.037550 Diff=-0.142D-06 RMSDP= 0.215D-05. It= 20 PL= 0.535D-06 DiagD=F ESCF= 3.037551 Diff= 0.309D-07 RMSDP= 0.138D-05. 3-point extrapolation. It= 21 PL= 0.368D-06 DiagD=F ESCF= 3.037551 Diff=-0.898D-08 RMSDP= 0.300D-05. It= 22 PL= 0.143D-05 DiagD=F ESCF= 3.037551 Diff=-0.719D-08 RMSDP= 0.150D-05. It= 23 PL= 0.526D-06 DiagD=F ESCF= 3.037551 Diff= 0.138D-07 RMSDP= 0.131D-05. It= 24 PL= 0.341D-06 DiagD=F ESCF= 3.037551 Diff=-0.789D-08 RMSDP= 0.296D-05. It= 25 PL= 0.250D-06 DiagD=F ESCF= 3.037550 Diff=-0.258D-07 RMSDP= 0.344D-06. It= 26 PL= 0.130D-06 DiagD=F ESCF= 3.037551 Diff= 0.163D-07 RMSDP= 0.141D-06. It= 27 PL= 0.458D-07 DiagD=F ESCF= 3.037551 Diff=-0.992D-10 RMSDP= 0.153D-06. It= 28 PL= 0.281D-07 DiagD=F ESCF= 3.037551 Diff=-0.814D-10 RMSDP= 0.569D-07. Energy= 0.111630111464 NIter= 29. Dipole moment= 0.215106 -0.001687 0.049502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318194 -0.000119966 0.000170354 2 1 -0.000045744 0.000066327 0.000016703 3 1 0.000018169 0.000005004 -0.000033415 4 6 -0.000269751 0.000230213 -0.000180975 5 1 0.000029057 0.000011379 0.000013336 6 1 0.000011081 0.000050553 0.000025870 7 6 0.000299621 -0.000079616 -0.000112443 8 1 0.000030193 0.000036535 0.000055205 9 1 -0.000049359 -0.000028383 -0.000028749 10 6 -0.000384626 -0.000101445 -0.000006960 11 1 0.000033534 0.000014987 0.000027364 12 6 0.000088183 0.000110479 0.000116552 13 6 -0.000014660 -0.000193449 -0.000149026 14 1 -0.000040701 -0.000042266 -0.000030892 15 1 -0.000036835 0.000060204 0.000037604 16 1 0.000013645 -0.000020555 0.000079473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384626 RMS 0.000121238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000292576 RMS 0.000072020 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 --- -0.06763 0.00774 0.01148 0.01558 0.01959 Eigenvalues --- 0.02049 0.02362 0.02411 0.02444 0.02553 Eigenvalues --- 0.02572 0.02706 0.02746 0.02981 0.03299 Eigenvalues --- 0.05528 0.11810 0.13664 0.14648 0.14707 Eigenvalues --- 0.14890 0.15401 0.15418 0.15860 0.15920 Eigenvalues --- 0.16040 0.16662 0.20413 0.31322 0.31709 Eigenvalues --- 0.31819 0.32645 0.32907 0.33091 0.33435 Eigenvalues --- 0.33541 0.33769 0.33874 0.42927 0.49379 Eigenvalues --- 0.51243 0.650221000.000001000.000001000.00000 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 -0.01237 -0.01324 -0.12779 0.40457 0.26893 R6 R7 R8 R9 R10 1 0.08507 0.11407 0.05053 -0.14802 0.12259 R11 R12 R13 R14 R15 1 -0.01270 -0.01272 0.11340 0.37428 0.21368 R16 R17 R18 R19 R20 1 0.08050 0.10741 -0.13659 0.05208 -0.01214 R21 R22 R23 R24 R25 1 -0.01410 -0.12339 -0.00105 0.06395 -0.11991 R26 R27 R28 A1 A2 1 -0.00081 -0.01079 -0.01415 -0.00416 0.05602 A3 A4 A5 A6 A7 1 0.05995 0.06001 0.05747 -0.00310 0.01237 A8 A9 A10 A11 A12 1 0.04954 0.04698 0.00434 0.05201 -0.05221 A13 A14 A15 A16 A17 1 0.05394 -0.05349 0.00295 0.04675 0.04794 A18 D1 D2 D3 D4 1 0.01132 -0.28298 0.00890 -0.00070 0.29118 D5 D6 D7 D8 D9 1 0.10767 0.08617 -0.20136 -0.22286 0.00364 D10 D11 D12 D13 D14 1 0.02559 -0.02310 -0.00115 -0.08289 0.21848 D15 D16 1 -0.09960 0.20177 RFO step: Lambda0=2.059562789D-07 Lambda=-3.96819683D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274300 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07803 0.00000 0.00000 -0.00009 -0.00009 2.07794 R2 2.07915 0.00003 0.00000 -0.00002 -0.00002 2.07912 R3 2.61308 0.00026 0.00000 0.00035 0.00035 2.61343 R4 4.00338 -0.00008 0.00000 -0.00150 -0.00150 4.00188 R5 4.86641 -0.00003 0.00000 -0.00283 -0.00283 4.86358 R6 4.47622 0.00003 0.00000 -0.00361 -0.00361 4.47261 R7 5.12415 0.00004 0.00000 0.00113 0.00113 5.12528 R8 4.54001 0.00001 0.00000 0.00143 0.00143 4.54144 R9 5.22906 0.00004 0.00000 0.00187 0.00187 5.23093 R10 4.51608 0.00001 0.00000 -0.00140 -0.00140 4.51468 R11 2.07914 0.00000 0.00000 -0.00006 -0.00006 2.07908 R12 2.07799 0.00004 0.00000 0.00010 0.00010 2.07809 R13 5.12644 -0.00005 0.00000 -0.00142 -0.00142 5.12502 R14 4.00529 -0.00002 0.00000 0.00111 0.00111 4.00640 R15 4.86662 0.00009 0.00000 0.00647 0.00647 4.87309 R16 4.47788 -0.00006 0.00000 -0.00521 -0.00521 4.47267 R17 4.51840 -0.00002 0.00000 -0.00195 -0.00195 4.51646 R18 5.23113 -0.00012 0.00000 -0.00217 -0.00217 5.22897 R19 4.54217 -0.00006 0.00000 -0.00146 -0.00145 4.54072 R20 2.07649 0.00008 0.00000 0.00008 0.00008 2.07658 R21 2.08015 0.00000 0.00000 -0.00015 -0.00015 2.08001 R22 2.61102 0.00029 0.00000 0.00044 0.00044 2.61146 R23 2.08208 0.00003 0.00000 0.00007 0.00007 2.08216 R24 2.64096 -0.00008 0.00000 0.00013 0.00013 2.64109 R25 2.61128 0.00008 0.00000 -0.00004 -0.00004 2.61124 R26 2.08210 0.00002 0.00000 0.00006 0.00006 2.08215 R27 2.07662 -0.00006 0.00000 -0.00030 -0.00030 2.07633 R28 2.08026 -0.00002 0.00000 -0.00016 -0.00016 2.08010 A1 2.01119 0.00004 0.00000 0.00088 0.00088 2.01206 A2 2.09452 -0.00001 0.00000 0.00030 0.00030 2.09482 A3 2.09394 0.00001 0.00000 0.00036 0.00035 2.09430 A4 2.09456 -0.00004 0.00000 -0.00054 -0.00054 2.09403 A5 2.09506 -0.00005 0.00000 -0.00070 -0.00070 2.09436 A6 2.01141 0.00004 0.00000 0.00038 0.00038 2.01179 A7 2.00199 0.00006 0.00000 0.00080 0.00080 2.00279 A8 2.09453 -0.00003 0.00000 -0.00034 -0.00034 2.09419 A9 2.11625 -0.00003 0.00000 -0.00007 -0.00007 2.11618 A10 2.08869 -0.00008 0.00000 -0.00085 -0.00086 2.08783 A11 2.11474 0.00009 0.00000 0.00039 0.00039 2.11513 A12 2.06602 0.00000 0.00000 0.00026 0.00026 2.06628 A13 2.11504 -0.00004 0.00000 -0.00030 -0.00030 2.11473 A14 2.06587 0.00008 0.00000 0.00056 0.00056 2.06643 A15 2.08876 -0.00004 0.00000 -0.00073 -0.00073 2.08803 A16 2.09487 -0.00003 0.00000 -0.00022 -0.00022 2.09465 A17 2.11622 -0.00004 0.00000 -0.00021 -0.00021 2.11601 A18 2.00196 0.00007 0.00000 0.00088 0.00088 2.00284 D1 -2.69523 -0.00004 0.00000 -0.00208 -0.00208 -2.69730 D2 0.00207 -0.00016 0.00000 -0.00419 -0.00419 -0.00212 D3 -0.00152 0.00007 0.00000 0.00202 0.00202 0.00051 D4 2.69578 -0.00005 0.00000 -0.00009 -0.00008 2.69569 D5 0.01185 -0.00002 0.00000 -0.00362 -0.00362 0.00823 D6 -2.94950 -0.00008 0.00000 -0.00233 -0.00233 -2.95183 D7 -2.71460 -0.00002 0.00000 -0.00490 -0.00490 -2.71951 D8 0.60724 -0.00008 0.00000 -0.00361 -0.00361 0.60362 D9 -0.00074 0.00004 0.00000 0.00068 0.00068 -0.00006 D10 2.96433 0.00001 0.00000 -0.00248 -0.00248 2.96185 D11 -2.96436 -0.00001 0.00000 0.00206 0.00206 -2.96230 D12 0.00071 -0.00005 0.00000 -0.00109 -0.00109 -0.00038 D13 2.95048 -0.00002 0.00000 0.00031 0.00031 2.95079 D14 -0.60547 -0.00002 0.00000 0.00177 0.00177 -0.60370 D15 -0.01231 0.00000 0.00000 0.00337 0.00337 -0.00894 D16 2.71493 0.00000 0.00000 0.00484 0.00483 2.71976 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.007970 0.001800 NO RMS Displacement 0.002744 0.001200 NO Predicted change in Energy=-1.881384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003871 0.040897 0.003688 2 1 0 0.003330 -0.044948 1.099930 3 1 0 0.993343 -0.027493 -0.472505 4 6 0 -1.133253 -0.277963 -0.715949 5 1 0 -1.047937 -0.600404 -1.764377 6 1 0 -2.037777 -0.619410 -0.191982 7 6 0 0.204437 2.145216 0.131309 8 1 0 1.079758 2.243317 0.788367 9 1 0 0.431783 2.166413 -0.945438 10 6 0 -1.053895 2.464903 0.604725 11 1 0 -1.171280 2.824917 1.639441 12 6 0 -2.203826 2.141738 -0.120891 13 6 0 -2.122567 1.491220 -1.337284 14 1 0 -3.183336 2.259083 0.369841 15 1 0 -3.030315 1.086851 -1.806025 16 1 0 -1.290907 1.682562 -2.032530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099598 0.000000 3 H 1.100224 1.858220 0.000000 4 C 1.382967 2.154886 2.155089 0.000000 5 H 2.154906 3.101282 2.482737 1.100203 0.000000 6 H 2.154673 2.482973 3.101087 1.099677 1.858109 7 C 2.117704 2.403224 2.389064 2.894660 3.563775 8 H 2.573695 2.547926 2.598816 3.676579 4.373824 9 H 2.366806 3.042568 2.313490 2.911525 3.242762 10 C 2.712180 2.768087 3.400536 3.045290 3.874117 11 H 3.436195 3.147524 4.157181 3.895789 4.830529 12 C 3.050078 3.338194 3.879573 2.712043 3.399480 13 C 2.902306 3.580400 3.572566 2.120097 2.390005 14 H 3.900346 3.999554 4.835558 3.437788 4.158302 15 H 3.684476 4.350695 4.382905 2.578726 2.603533 16 H 2.918510 3.804162 3.252040 2.366833 2.311465 6 7 8 9 10 6 H 0.000000 7 C 3.574240 0.000000 8 H 4.344572 1.098879 0.000000 9 H 3.798320 1.100691 1.852529 0.000000 10 C 3.334029 1.381927 2.152974 2.167797 0.000000 11 H 3.996037 2.151524 2.475835 3.112080 1.101829 12 C 2.767050 2.421435 3.408664 2.761689 1.397603 13 C 2.402845 2.828326 3.916494 2.670980 2.421057 14 H 3.148598 3.398068 4.283617 3.848069 2.152219 15 H 2.549822 3.916251 4.996097 3.727223 3.408369 16 H 3.040478 2.670637 3.727192 2.093691 2.761041 11 12 13 14 15 11 H 0.000000 12 C 2.152128 0.000000 13 C 3.397733 1.381807 0.000000 14 H 2.445490 1.101829 2.151539 0.000000 15 H 4.283471 2.153032 1.098744 2.476274 0.000000 16 H 3.847422 2.167632 1.100744 3.112081 1.852489 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 -1.471833 0.660968 -0.252590 2 1 0 -1.330047 1.213958 -1.192385 3 1 0 -2.027981 1.198729 0.529719 4 6 0 -1.439613 -0.721624 -0.251613 5 1 0 -1.970608 -1.283345 0.531306 6 1 0 -1.274136 -1.268386 -1.191272 7 6 0 0.350692 1.420675 0.512864 8 1 0 0.214892 2.501947 0.371641 9 1 0 0.063320 1.046106 1.507166 10 6 0 1.239366 0.726036 -0.285546 11 1 0 1.814144 1.263938 -1.056466 12 6 0 1.271736 -0.671192 -0.286585 13 6 0 0.416116 -1.406893 0.510941 14 1 0 1.870443 -1.180902 -1.058448 15 1 0 0.329149 -2.492842 0.368143 16 1 0 0.112049 -1.047018 1.505762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775078 3.8576488 2.4537250 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 125.0043531688 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= 100.632664 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.914147 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 5.997615 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.615D-02 DiagD=F ESCF= -0.979584 Diff=-0.698D+01 RMSDP= 0.721D-02. It= 5 PL= 0.504D-02 DiagD=F ESCF= 3.115125 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050243 Diff=-0.649D-01 RMSDP= 0.176D-02. It= 7 PL= 0.500D-03 DiagD=F ESCF= 3.036671 Diff=-0.136D-01 RMSDP= 0.553D-03. It= 8 PL= 0.175D-03 DiagD=F ESCF= 3.039027 Diff= 0.236D-02 RMSDP= 0.373D-03. It= 9 PL= 0.114D-03 DiagD=F ESCF= 3.038378 Diff=-0.648D-03 RMSDP= 0.668D-03. It= 10 PL= 0.685D-04 DiagD=F ESCF= 3.036966 Diff=-0.141D-02 RMSDP= 0.130D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037648 Diff= 0.681D-03 RMSDP= 0.715D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037623 Diff=-0.246D-04 RMSDP= 0.117D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.037578 Diff=-0.453D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.586D-05 DiagD=F ESCF= 3.037596 Diff= 0.187D-04 RMSDP= 0.160D-04. It= 15 PL= 0.627D-05 DiagD=F ESCF= 3.037597 Diff= 0.665D-06 RMSDP= 0.614D-04. It= 16 PL= 0.298D-05 DiagD=F ESCF= 3.037584 Diff=-0.129D-04 RMSDP= 0.343D-05. It= 17 PL= 0.574D-05 DiagD=F ESCF= 3.037594 Diff= 0.981D-05 RMSDP= 0.558D-05. It= 18 PL= 0.202D-05 DiagD=F ESCF= 3.037594 Diff=-0.136D-06 RMSDP= 0.681D-05. It= 19 PL= 0.930D-06 DiagD=F ESCF= 3.037594 Diff=-0.161D-06 RMSDP= 0.227D-05. It= 20 PL= 0.567D-06 DiagD=F ESCF= 3.037594 Diff= 0.355D-07 RMSDP= 0.146D-05. 3-point extrapolation. It= 21 PL= 0.394D-06 DiagD=F ESCF= 3.037594 Diff=-0.101D-07 RMSDP= 0.319D-05. It= 22 PL= 0.153D-05 DiagD=F ESCF= 3.037594 Diff=-0.792D-08 RMSDP= 0.158D-05. It= 23 PL= 0.564D-06 DiagD=F ESCF= 3.037594 Diff= 0.152D-07 RMSDP= 0.138D-05. It= 24 PL= 0.378D-06 DiagD=F ESCF= 3.037594 Diff=-0.881D-08 RMSDP= 0.313D-05. It= 25 PL= 0.261D-06 DiagD=F ESCF= 3.037594 Diff=-0.289D-07 RMSDP= 0.362D-06. It= 26 PL= 0.156D-06 DiagD=F ESCF= 3.037594 Diff= 0.183D-07 RMSDP= 0.147D-06. It= 27 PL= 0.452D-07 DiagD=F ESCF= 3.037594 Diff=-0.108D-09 RMSDP= 0.160D-06. It= 28 PL= 0.307D-07 DiagD=F ESCF= 3.037594 Diff=-0.988D-10 RMSDP= 0.587D-07. Energy= 0.111631697087 NIter= 29. Dipole moment= -0.216089 -0.004514 0.048879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201451 0.000207441 -0.000131345 2 1 -0.000011138 0.000011258 0.000000777 3 1 0.000007609 -0.000076219 0.000009666 4 6 -0.000032068 -0.000403461 0.000043413 5 1 0.000010730 -0.000032197 -0.000006407 6 1 0.000007381 0.000077474 -0.000021116 7 6 0.000019855 0.000056926 0.000102602 8 1 0.000018032 0.000049346 0.000000862 9 1 0.000024728 0.000122034 -0.000057002 10 6 -0.000067660 -0.000156026 0.000028061 11 1 -0.000015368 0.000100729 -0.000034039 12 6 0.000160424 -0.000211176 0.000122407 13 6 0.000157164 0.000124115 0.000038988 14 1 0.000000858 0.000106987 -0.000021722 15 1 -0.000032489 -0.000073715 -0.000003837 16 1 -0.000046606 0.000096483 -0.000071307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403461 RMS 0.000104015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267740 RMS 0.000078283 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 --- -0.06619 0.00754 0.01472 0.01673 0.01959 Eigenvalues --- 0.02077 0.02361 0.02428 0.02443 0.02564 Eigenvalues --- 0.02590 0.02711 0.02761 0.03097 0.03442 Eigenvalues --- 0.06599 0.11720 0.13596 0.14611 0.14680 Eigenvalues --- 0.14892 0.15379 0.15508 0.15858 0.15942 Eigenvalues --- 0.16033 0.16648 0.20565 0.31333 0.31719 Eigenvalues --- 0.31838 0.32630 0.32932 0.33117 0.33434 Eigenvalues --- 0.33541 0.33856 0.33952 0.42809 0.49404 Eigenvalues --- 0.51314 0.685041000.000001000.000001000.00000 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 -0.00911 -0.01163 -0.12419 0.40174 0.26880 R6 R7 R8 R9 R10 1 0.05805 0.11928 0.05592 -0.12594 0.10704 R11 R12 R13 R14 R15 1 -0.01122 -0.01303 0.13062 0.37624 0.21760 R16 R17 R18 R19 R20 1 0.06253 0.10043 -0.10381 0.06676 -0.01261 R21 R22 R23 R24 R25 1 -0.01089 -0.11697 0.00034 0.07465 -0.11230 R26 R27 R28 A1 A2 1 0.00056 -0.00544 -0.01207 -0.00617 0.05334 A3 A4 A5 A6 A7 1 0.05735 0.06190 0.06112 -0.00322 0.01023 A8 A9 A10 A11 A12 1 0.05419 0.04792 0.00489 0.04886 -0.05297 A13 A14 A15 A16 A17 1 0.05863 -0.05780 0.00022 0.04729 0.05147 A18 D1 D2 D3 D4 1 0.00925 -0.27733 0.02645 -0.01127 0.29251 D5 D6 D7 D8 D9 1 0.09467 0.09521 -0.22448 -0.22394 0.00091 D10 D11 D12 D13 D14 1 0.00724 -0.00425 0.00208 -0.07871 0.22876 D15 D16 1 -0.07935 0.22812 RFO step: Lambda0=8.541762561D-09 Lambda=-4.95073368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190091 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07794 0.00007 0.00000 0.00011 0.00011 2.07805 R2 2.07912 -0.00001 0.00000 0.00003 0.00003 2.07915 R3 2.61343 -0.00002 0.00000 -0.00010 -0.00010 2.61333 R4 4.00188 0.00008 0.00000 0.00178 0.00178 4.00366 R5 4.86358 0.00017 0.00000 0.00355 0.00355 4.86713 R6 4.47261 0.00004 0.00000 0.00275 0.00275 4.47536 R7 5.12528 -0.00006 0.00000 -0.00091 -0.00091 5.12436 R8 4.54144 -0.00007 0.00000 -0.00117 -0.00117 4.54026 R9 5.23093 -0.00016 0.00000 -0.00250 -0.00250 5.22842 R10 4.51468 0.00003 0.00000 0.00193 0.00193 4.51660 R11 2.07908 -0.00002 0.00000 0.00002 0.00002 2.07910 R12 2.07809 -0.00008 0.00000 -0.00007 -0.00007 2.07802 R13 5.12502 0.00003 0.00000 0.00030 0.00030 5.12532 R14 4.00640 -0.00007 0.00000 -0.00108 -0.00108 4.00532 R15 4.87309 -0.00013 0.00000 -0.00420 -0.00420 4.86889 R16 4.47267 0.00012 0.00000 0.00323 0.00323 4.47589 R17 4.51646 0.00007 0.00000 0.00136 0.00136 4.51781 R18 5.22897 0.00007 0.00000 0.00011 0.00011 5.22907 R19 4.54072 0.00005 0.00000 0.00048 0.00048 4.54120 R20 2.07658 -0.00008 0.00000 0.00001 0.00001 2.07659 R21 2.08001 0.00005 0.00000 0.00017 0.00017 2.08017 R22 2.61146 0.00001 0.00000 -0.00011 -0.00011 2.61136 R23 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R24 2.64109 -0.00014 0.00000 -0.00023 -0.00023 2.64086 R25 2.61124 0.00000 0.00000 -0.00005 -0.00005 2.61118 R26 2.08215 0.00000 0.00000 -0.00001 -0.00001 2.08214 R27 2.07633 0.00013 0.00000 0.00022 0.00022 2.07654 R28 2.08010 -0.00003 0.00000 0.00003 0.00003 2.08014 A1 2.01206 -0.00001 0.00000 -0.00049 -0.00049 2.01157 A2 2.09482 -0.00006 0.00000 -0.00023 -0.00023 2.09459 A3 2.09430 -0.00001 0.00000 -0.00010 -0.00010 2.09420 A4 2.09403 0.00004 0.00000 0.00027 0.00027 2.09430 A5 2.09436 0.00004 0.00000 0.00037 0.00037 2.09472 A6 2.01179 0.00000 0.00000 -0.00012 -0.00012 2.01167 A7 2.00279 -0.00001 0.00000 -0.00038 -0.00038 2.00241 A8 2.09419 0.00006 0.00000 0.00031 0.00031 2.09450 A9 2.11618 -0.00005 0.00000 -0.00013 -0.00013 2.11605 A10 2.08783 0.00007 0.00000 0.00056 0.00056 2.08839 A11 2.11513 -0.00009 0.00000 -0.00016 -0.00016 2.11497 A12 2.06628 0.00002 0.00000 -0.00012 -0.00012 2.06616 A13 2.11473 0.00011 0.00000 0.00019 0.00019 2.11492 A14 2.06643 -0.00007 0.00000 -0.00023 -0.00023 2.06620 A15 2.08803 -0.00002 0.00000 0.00037 0.00037 2.08840 A16 2.09465 -0.00005 0.00000 -0.00008 -0.00008 2.09457 A17 2.11601 0.00004 0.00000 0.00011 0.00011 2.11612 A18 2.00284 0.00000 0.00000 -0.00036 -0.00036 2.00247 D1 -2.69730 0.00008 0.00000 0.00117 0.00117 -2.69613 D2 -0.00212 0.00027 0.00000 0.00246 0.00246 0.00034 D3 0.00051 -0.00014 0.00000 -0.00103 -0.00103 -0.00052 D4 2.69569 0.00005 0.00000 0.00026 0.00026 2.69595 D5 0.00823 0.00009 0.00000 0.00267 0.00267 0.01090 D6 -2.95183 0.00007 0.00000 0.00082 0.00082 -2.95101 D7 -2.71951 0.00009 0.00000 0.00333 0.00333 -2.71617 D8 0.60362 0.00007 0.00000 0.00148 0.00148 0.60510 D9 -0.00006 -0.00003 0.00000 -0.00002 -0.00002 -0.00008 D10 2.96185 0.00007 0.00000 0.00219 0.00219 2.96404 D11 -2.96230 -0.00006 0.00000 -0.00191 -0.00191 -2.96422 D12 -0.00038 0.00005 0.00000 0.00029 0.00029 -0.00009 D13 2.95079 0.00009 0.00000 0.00005 0.00005 2.95084 D14 -0.60370 0.00003 0.00000 -0.00099 -0.00099 -0.60468 D15 -0.00894 -0.00001 0.00000 -0.00212 -0.00212 -0.01106 D16 2.71976 -0.00007 0.00000 -0.00315 -0.00316 2.71660 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.005875 0.001800 NO RMS Displacement 0.001901 0.001200 NO Predicted change in Energy=-2.471091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002643 0.041407 0.002123 2 1 0 0.003035 -0.044137 1.098448 3 1 0 0.991929 -0.027375 -0.474435 4 6 0 -1.134519 -0.279764 -0.716320 5 1 0 -1.049798 -0.603513 -1.764404 6 1 0 -2.038829 -0.620479 -0.191589 7 6 0 0.204958 2.146350 0.132271 8 1 0 1.080205 2.244253 0.789465 9 1 0 0.432712 2.169246 -0.944447 10 6 0 -1.053658 2.464926 0.605516 11 1 0 -1.171893 2.826436 1.639615 12 6 0 -2.202987 2.140836 -0.120406 13 6 0 -2.121059 1.490564 -1.336854 14 1 0 -3.182740 2.259316 0.369555 15 1 0 -3.028571 1.085543 -1.805756 16 1 0 -1.290000 1.683289 -2.032462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099658 0.000000 3 H 1.100238 1.857997 0.000000 4 C 1.382913 2.154747 2.154992 0.000000 5 H 2.155033 3.101174 2.482861 1.100214 0.000000 6 H 2.154814 2.483058 3.101172 1.099638 1.858014 7 C 2.118645 2.402604 2.390083 2.898333 3.568408 8 H 2.575573 2.548037 2.601063 3.680089 4.378233 9 H 2.368260 3.042549 2.314904 2.916489 3.249362 10 C 2.711697 2.766763 3.400336 3.047476 3.877093 11 H 3.437631 3.148572 4.158795 3.898756 4.833922 12 C 3.047527 3.335603 3.877366 2.712202 3.400592 13 C 2.898797 3.577398 3.569118 2.119524 2.390723 14 H 3.898820 3.998293 4.834164 3.438206 4.159208 15 H 3.680612 4.347553 4.378975 2.576503 2.601954 16 H 2.916546 3.802439 3.249772 2.368540 2.314955 6 7 8 9 10 6 H 0.000000 7 C 3.576984 0.000000 8 H 4.347129 1.098884 0.000000 9 H 3.802351 1.100780 1.852384 0.000000 10 C 3.335516 1.381871 2.153115 2.167743 0.000000 11 H 3.998263 2.151819 2.476619 3.111918 1.101830 12 C 2.767106 2.421173 3.408506 2.761660 1.397482 13 C 2.403101 2.828204 3.916295 2.671393 2.421059 14 H 3.149069 3.397877 4.283603 3.847884 2.151963 15 H 2.548654 3.916245 4.995981 3.727834 3.408403 16 H 3.042517 2.671216 3.727711 2.094676 2.761475 11 12 13 14 15 11 H 0.000000 12 C 2.151947 0.000000 13 C 3.397769 1.381778 0.000000 14 H 2.445032 1.101823 2.151738 0.000000 15 H 4.283520 2.153053 1.098858 2.476588 0.000000 16 H 3.847712 2.167684 1.100761 3.111907 1.852384 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 -1.457278 0.688901 -0.251971 2 1 0 -1.304297 1.239213 -1.191653 3 1 0 -2.002743 1.237905 0.530068 4 6 0 -1.455030 -0.694010 -0.252046 5 1 0 -1.998256 -1.244952 0.530156 6 1 0 -1.299955 -1.243841 -1.191643 7 6 0 0.380726 1.414681 0.511995 8 1 0 0.266860 2.498375 0.369908 9 1 0 0.087120 1.047378 1.507285 10 6 0 1.254174 0.701033 -0.286354 11 1 0 1.841361 1.225992 -1.056847 12 6 0 1.256954 -0.696446 -0.286407 13 6 0 0.386447 -1.413517 0.511927 14 1 0 1.846136 -1.219035 -1.056978 15 1 0 0.276677 -2.497596 0.369756 16 1 0 0.091134 -1.047294 1.507088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774598 3.8574018 2.4537307 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 125.0009945935 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= 8.798344 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429609 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071348 Diff=-0.358D+00 RMSDP= 0.245D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.025846 Diff=-0.455D-01 RMSDP= 0.256D-03. It= 5 PL= 0.553D-03 DiagD=F ESCF= 3.037722 Diff= 0.119D-01 RMSDP= 0.138D-03. It= 6 PL= 0.241D-03 DiagD=F ESCF= 3.037607 Diff=-0.114D-03 RMSDP= 0.157D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037509 Diff=-0.982D-04 RMSDP= 0.428D-04. It= 8 PL= 0.329D-04 DiagD=F ESCF= 3.037536 Diff= 0.269D-04 RMSDP= 0.323D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037531 Diff=-0.516D-05 RMSDP= 0.618D-04. It= 10 PL= 0.643D-04 DiagD=F ESCF= 3.037526 Diff=-0.508D-05 RMSDP= 0.410D-04. It= 11 PL= 0.242D-04 DiagD=F ESCF= 3.037535 Diff= 0.923D-05 RMSDP= 0.309D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037530 Diff=-0.472D-05 RMSDP= 0.652D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037517 Diff=-0.133D-04 RMSDP= 0.751D-05. It= 14 PL= 0.198D-05 DiagD=F ESCF= 3.037525 Diff= 0.832D-05 RMSDP= 0.548D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037524 Diff=-0.113D-05 RMSDP= 0.117D-04. It= 16 PL= 0.684D-06 DiagD=F ESCF= 3.037524 Diff=-0.429D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.454D-06 DiagD=F ESCF= 3.037524 Diff= 0.240D-06 RMSDP= 0.996D-06. It= 18 PL= 0.424D-06 DiagD=F ESCF= 3.037524 Diff= 0.148D-07 RMSDP= 0.685D-06. It= 19 PL= 0.215D-06 DiagD=F ESCF= 3.037524 Diff=-0.232D-07 RMSDP= 0.519D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037524 Diff=-0.134D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.121D-06 DiagD=F ESCF= 3.037524 Diff=-0.774D-09 RMSDP= 0.112D-05. It= 22 PL= 0.522D-06 DiagD=F ESCF= 3.037524 Diff=-0.255D-09 RMSDP= 0.445D-06. It= 23 PL= 0.135D-06 DiagD=F ESCF= 3.037524 Diff= 0.551D-09 RMSDP= 0.336D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.037524 Diff=-0.558D-09 RMSDP= 0.868D-06. It= 25 PL= 0.424D-07 DiagD=F ESCF= 3.037524 Diff=-0.223D-08 RMSDP= 0.451D-07. Energy= 0.111629132930 NIter= 26. Dipole moment= -0.215098 -0.000224 0.049512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074178 -0.000007508 0.000053815 2 1 -0.000025987 0.000033901 -0.000013034 3 1 -0.000007301 -0.000011945 -0.000014060 4 6 -0.000085939 0.000015625 -0.000047963 5 1 0.000015349 -0.000002103 0.000001387 6 1 0.000007828 0.000048088 0.000006159 7 6 0.000074519 -0.000017791 -0.000019464 8 1 -0.000010676 0.000014626 0.000014455 9 1 -0.000010963 0.000016857 -0.000001216 10 6 -0.000080624 -0.000034071 0.000020384 11 1 0.000022899 0.000011827 -0.000002238 12 6 0.000049033 0.000005039 0.000133106 13 6 0.000010471 -0.000100863 -0.000118718 14 1 -0.000014855 0.000008893 -0.000017261 15 1 -0.000018858 0.000002876 0.000006313 16 1 0.000000927 0.000016549 -0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133106 RMS 0.000042122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129152 RMS 0.000023801 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 --- -0.06152 0.00823 0.01244 0.01727 0.01960 Eigenvalues --- 0.02087 0.02350 0.02433 0.02454 0.02578 Eigenvalues --- 0.02590 0.02706 0.02713 0.02896 0.03107 Eigenvalues --- 0.07401 0.11639 0.13209 0.14357 0.14658 Eigenvalues --- 0.14893 0.15361 0.15565 0.15860 0.15959 Eigenvalues --- 0.16013 0.16619 0.20676 0.31331 0.31713 Eigenvalues --- 0.31847 0.32619 0.32943 0.33131 0.33434 Eigenvalues --- 0.33540 0.33906 0.34018 0.42282 0.49402 Eigenvalues --- 0.51350 0.704931000.000001000.000001000.00000 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 -0.01288 -0.01185 -0.12527 0.40444 0.22512 R6 R7 R8 R9 R10 1 0.08140 0.14484 0.07822 -0.08479 0.10496 R11 R12 R13 R14 R15 1 -0.00991 -0.00966 0.13483 0.39403 0.22854 R16 R17 R18 R19 R20 1 0.07749 0.09636 -0.09319 0.06320 -0.01135 R21 R22 R23 R24 R25 1 -0.01366 -0.11761 -0.00062 0.08463 -0.10520 R26 R27 R28 A1 A2 1 0.00037 -0.01029 -0.00903 -0.00445 0.06147 A3 A4 A5 A6 A7 1 0.05938 0.05972 0.05782 -0.00737 0.00886 A8 A9 A10 A11 A12 1 0.05002 0.05547 -0.00109 0.05713 -0.05634 A13 A14 A15 A16 A17 1 0.05879 -0.05912 0.00108 0.05610 0.05066 A18 D1 D2 D3 D4 1 0.00536 -0.28798 -0.00868 0.00725 0.28656 D5 D6 D7 D8 D9 1 0.10563 0.11340 -0.21832 -0.21054 -0.00173 D10 D11 D12 D13 D14 1 0.00282 0.00060 0.00515 -0.10852 0.20893 D15 D16 1 -0.10722 0.21023 RFO step: Lambda0=3.215695841D-08 Lambda=-2.88039686D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039963 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07805 0.00000 0.00000 -0.00003 -0.00003 2.07802 R2 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 R3 2.61333 0.00007 0.00000 0.00000 0.00000 2.61333 R4 4.00366 -0.00001 0.00000 0.00055 0.00055 4.00421 R5 4.86713 0.00002 0.00000 0.00103 0.00103 4.86816 R6 4.47536 0.00001 0.00000 0.00065 0.00065 4.47601 R7 5.12436 0.00000 0.00000 -0.00046 -0.00047 5.12390 R8 4.54026 -0.00001 0.00000 -0.00050 -0.00050 4.53977 R9 5.22842 -0.00003 0.00000 -0.00187 -0.00187 5.22656 R10 4.51660 0.00001 0.00000 0.00092 0.00092 4.51753 R11 2.07910 0.00000 0.00000 -0.00001 -0.00001 2.07910 R12 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R13 5.12532 -0.00001 0.00000 -0.00099 -0.00099 5.12432 R14 4.00532 -0.00002 0.00000 -0.00033 -0.00033 4.00500 R15 4.86889 0.00002 0.00000 -0.00020 -0.00020 4.86868 R16 4.47589 0.00001 0.00000 0.00033 0.00033 4.47622 R17 4.51781 0.00000 0.00000 0.00026 0.00026 4.51807 R18 5.22907 -0.00003 0.00000 -0.00213 -0.00213 5.22695 R19 4.54120 -0.00003 0.00000 -0.00104 -0.00104 4.54016 R20 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07656 R21 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R22 2.61136 0.00005 0.00000 -0.00008 -0.00008 2.61127 R23 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08215 R24 2.64086 -0.00002 0.00000 -0.00001 -0.00001 2.64084 R25 2.61118 0.00013 0.00000 0.00017 0.00017 2.61135 R26 2.08214 0.00001 0.00000 0.00002 0.00002 2.08216 R27 2.07654 0.00000 0.00000 0.00003 0.00003 2.07657 R28 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A1 2.01157 0.00002 0.00000 0.00016 0.00016 2.01173 A2 2.09459 -0.00001 0.00000 -0.00004 -0.00004 2.09455 A3 2.09420 -0.00001 0.00000 0.00004 0.00004 2.09424 A4 2.09430 -0.00001 0.00000 -0.00002 -0.00002 2.09428 A5 2.09472 -0.00002 0.00000 -0.00013 -0.00013 2.09459 A6 2.01167 0.00002 0.00000 0.00014 0.00014 2.01181 A7 2.00241 0.00002 0.00000 0.00012 0.00012 2.00253 A8 2.09450 -0.00002 0.00000 -0.00007 -0.00007 2.09443 A9 2.11605 -0.00001 0.00000 -0.00002 -0.00002 2.11602 A10 2.08839 -0.00003 0.00000 -0.00008 -0.00008 2.08831 A11 2.11497 0.00001 0.00000 0.00003 0.00003 2.11500 A12 2.06616 0.00002 0.00000 0.00011 0.00011 2.06627 A13 2.11492 0.00002 0.00000 0.00013 0.00013 2.11505 A14 2.06620 0.00001 0.00000 0.00001 0.00001 2.06621 A15 2.08840 -0.00003 0.00000 -0.00009 -0.00009 2.08832 A16 2.09457 -0.00001 0.00000 -0.00008 -0.00008 2.09449 A17 2.11612 0.00000 0.00000 0.00003 0.00003 2.11615 A18 2.00247 0.00001 0.00000 0.00008 0.00008 2.00255 D1 -2.69613 0.00001 0.00000 -0.00026 -0.00026 -2.69639 D2 0.00034 -0.00001 0.00000 -0.00026 -0.00026 0.00008 D3 -0.00052 0.00001 0.00000 0.00020 0.00020 -0.00032 D4 2.69595 -0.00001 0.00000 0.00020 0.00020 2.69615 D5 0.01090 0.00000 0.00000 0.00010 0.00010 0.01100 D6 -2.95101 0.00000 0.00000 -0.00023 -0.00023 -2.95124 D7 -2.71617 0.00001 0.00000 0.00000 0.00000 -2.71617 D8 0.60510 0.00000 0.00000 -0.00032 -0.00032 0.60478 D9 -0.00008 0.00000 0.00000 -0.00004 -0.00004 -0.00012 D10 2.96404 0.00001 0.00000 0.00028 0.00028 2.96432 D11 -2.96422 -0.00001 0.00000 -0.00035 -0.00035 -2.96456 D12 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D13 2.95084 0.00000 0.00000 0.00009 0.00009 2.95093 D14 -0.60468 0.00000 0.00000 0.00019 0.00019 -0.60449 D15 -0.01106 -0.00001 0.00000 -0.00025 -0.00025 -0.01131 D16 2.71660 -0.00001 0.00000 -0.00015 -0.00015 2.71646 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.279398D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0001 ! ! R4 R(1,7) 2.1186 -DE/DX = 0.0 ! ! R5 R(1,8) 2.5756 -DE/DX = 0.0 ! ! R6 R(1,9) 2.3683 -DE/DX = 0.0 ! ! R7 R(1,10) 2.7117 -DE/DX = 0.0 ! ! R8 R(2,7) 2.4026 -DE/DX = 0.0 ! ! R9 R(2,10) 2.7668 -DE/DX = 0.0 ! ! R10 R(3,7) 2.3901 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,12) 2.7122 -DE/DX = 0.0 ! ! R14 R(4,13) 2.1195 -DE/DX = 0.0 ! ! R15 R(4,15) 2.5765 -DE/DX = 0.0 ! ! R16 R(4,16) 2.3685 -DE/DX = 0.0 ! ! R17 R(5,13) 2.3907 -DE/DX = 0.0 ! ! R18 R(6,12) 2.7671 -DE/DX = 0.0 ! ! R19 R(6,13) 2.4031 -DE/DX = 0.0 ! ! R20 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R21 R(7,9) 1.1008 -DE/DX = 0.0 ! ! R22 R(7,10) 1.3819 -DE/DX = 0.0001 ! ! R23 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R24 R(10,12) 1.3975 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3818 -DE/DX = 0.0001 ! ! R26 R(12,14) 1.1018 -DE/DX = 0.0 ! ! R27 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R28 R(13,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2547 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.011 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9888 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9945 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.0189 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.26 -DE/DX = 0.0 ! ! A7 A(8,7,9) 114.7295 -DE/DX = 0.0 ! ! A8 A(8,7,10) 120.006 -DE/DX = 0.0 ! ! A9 A(9,7,10) 121.2407 -DE/DX = 0.0 ! ! A10 A(7,10,11) 119.656 -DE/DX = 0.0 ! ! A11 A(7,10,12) 121.179 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.3825 -DE/DX = 0.0 ! ! A13 A(10,12,13) 121.1762 -DE/DX = 0.0 ! ! A14 A(10,12,14) 118.3844 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.6568 -DE/DX = 0.0 ! ! A16 A(12,13,15) 120.01 -DE/DX = 0.0 ! ! A17 A(12,13,16) 121.2446 -DE/DX = 0.0 ! ! A18 A(15,13,16) 114.7332 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -154.477 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0195 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0298 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 154.4667 -DE/DX = 0.0 ! ! D5 D(8,7,10,11) 0.6246 -DE/DX = 0.0 ! ! D6 D(8,7,10,12) -169.0803 -DE/DX = 0.0 ! ! D7 D(9,7,10,11) -155.6253 -DE/DX = 0.0 ! ! D8 D(9,7,10,12) 34.6699 -DE/DX = 0.0 ! ! D9 D(7,10,12,13) -0.0046 -DE/DX = 0.0 ! ! D10 D(7,10,12,14) 169.827 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -169.837 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -0.0054 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 169.0707 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -34.6458 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -0.6335 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) 155.65 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002643 0.041407 0.002123 2 1 0 0.003035 -0.044137 1.098448 3 1 0 0.991929 -0.027375 -0.474435 4 6 0 -1.134519 -0.279764 -0.716320 5 1 0 -1.049798 -0.603513 -1.764404 6 1 0 -2.038829 -0.620479 -0.191589 7 6 0 0.204958 2.146350 0.132271 8 1 0 1.080205 2.244253 0.789465 9 1 0 0.432712 2.169246 -0.944447 10 6 0 -1.053658 2.464926 0.605516 11 1 0 -1.171893 2.826436 1.639615 12 6 0 -2.202987 2.140836 -0.120406 13 6 0 -2.121059 1.490564 -1.336854 14 1 0 -3.182740 2.259316 0.369555 15 1 0 -3.028571 1.085543 -1.805756 16 1 0 -1.290000 1.683289 -2.032462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099658 0.000000 3 H 1.100238 1.857997 0.000000 4 C 1.382913 2.154747 2.154992 0.000000 5 H 2.155033 3.101174 2.482861 1.100214 0.000000 6 H 2.154814 2.483058 3.101172 1.099638 1.858014 7 C 2.118645 2.402604 2.390083 2.898333 3.568408 8 H 2.575573 2.548037 2.601063 3.680089 4.378233 9 H 2.368260 3.042549 2.314904 2.916489 3.249362 10 C 2.711697 2.766763 3.400336 3.047476 3.877093 11 H 3.437631 3.148572 4.158795 3.898756 4.833922 12 C 3.047527 3.335603 3.877366 2.712202 3.400592 13 C 2.898797 3.577398 3.569118 2.119524 2.390723 14 H 3.898820 3.998293 4.834164 3.438206 4.159208 15 H 3.680612 4.347553 4.378975 2.576503 2.601954 16 H 2.916546 3.802439 3.249772 2.368540 2.314955 6 7 8 9 10 6 H 0.000000 7 C 3.576984 0.000000 8 H 4.347129 1.098884 0.000000 9 H 3.802351 1.100780 1.852384 0.000000 10 C 3.335516 1.381871 2.153115 2.167743 0.000000 11 H 3.998263 2.151819 2.476619 3.111918 1.101830 12 C 2.767106 2.421173 3.408506 2.761660 1.397482 13 C 2.403101 2.828204 3.916295 2.671393 2.421059 14 H 3.149069 3.397877 4.283603 3.847884 2.151963 15 H 2.548654 3.916245 4.995981 3.727834 3.408403 16 H 3.042517 2.671216 3.727711 2.094676 2.761475 11 12 13 14 15 11 H 0.000000 12 C 2.151947 0.000000 13 C 3.397769 1.381778 0.000000 14 H 2.445032 1.101823 2.151738 0.000000 15 H 4.283520 2.153053 1.098858 2.476588 0.000000 16 H 3.847712 2.167684 1.100761 3.111907 1.852384 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 -1.457278 0.688901 -0.251971 2 1 0 -1.304297 1.239213 -1.191653 3 1 0 -2.002743 1.237905 0.530068 4 6 0 -1.455030 -0.694010 -0.252046 5 1 0 -1.998256 -1.244952 0.530156 6 1 0 -1.299955 -1.243841 -1.191643 7 6 0 0.380726 1.414681 0.511995 8 1 0 0.266860 2.498375 0.369908 9 1 0 0.087120 1.047378 1.507285 10 6 0 1.254174 0.701033 -0.286354 11 1 0 1.841361 1.225992 -1.056847 12 6 0 1.256954 -0.696446 -0.286407 13 6 0 0.386447 -1.413517 0.511927 14 1 0 1.846136 -1.219035 -1.056978 15 1 0 0.276677 -2.497596 0.369756 16 1 0 0.091134 -1.047294 1.507088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774598 3.8574018 2.4537307 ********************************************************************** 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 -- -1.36485 -1.17080 -1.10546 -0.89142 -0.80933 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45569 -0.43857 -0.42471 Alpha occ. eigenvalues -- -0.32502 -0.32397 Alpha virt. eigenvalues -- 0.02319 0.03375 0.10688 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19152 0.20520 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212056 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892035 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895417 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892008 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.169062 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890099 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165114 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165016 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169184 0.000000 0.000000 0.000000 14 H 0.000000 0.878540 0.000000 0.000000 15 H 0.000000 0.000000 0.897630 0.000000 16 H 0.000000 0.000000 0.000000 0.890087 Mulliken atomic charges: 1 1 C -0.212056 2 H 0.107965 3 H 0.104576 4 C -0.212144 5 H 0.104583 6 H 0.107992 7 C -0.169062 8 H 0.102359 9 H 0.109901 10 C -0.165114 11 H 0.121458 12 C -0.165016 13 C -0.169184 14 H 0.121460 15 H 0.102370 16 H 0.109913 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000485 2 H 0.000000 3 H 0.000000 4 C 0.000430 5 H 0.000000 6 H 0.000000 7 C 0.043199 8 H 0.000000 9 H 0.000000 10 C -0.043656 11 H 0.000000 12 C -0.043556 13 C 0.043099 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 H,7,B8,1,A7,4,D6,0 C,7,B9,1,A8,4,D7,0 H,10,B10,7,A9,1,D8,0 C,10,B11,7,A10,1,D9,0 C,12,B12,10,A11,7,D10,0 H,12,B13,10,A12,7,D11,0 H,13,B14,12,A13,10,D12,0 H,13,B15,12,A14,10,D13,0 Variables: B1=1.09965782 B2=1.10023831 B3=1.38291294 B4=1.10021436 B5=1.09963822 B6=2.1186454 B7=1.09888436 B8=1.10078041 B9=1.38187061 B10=1.10182997 B11=1.39748181 B12=1.38177797 B13=1.10182339 B14=1.09885832 B15=1.10076088 A1=115.25474919 A2=120.01101887 A3=119.99451864 A4=120.01888122 A5=109.94859078 A6=101.6137665 A7=88.87324299 A8=99.38750253 A9=119.65604573 A10=121.17904979 A11=121.17623985 A12=118.38438838 A13=120.00996913 A14=121.24460615 D1=155.60159323 D2=-154.47697833 D3=0.01952951 D4=-103.23716079 D5=175.29610287 D6=-69.67223614 D7=51.82946549 D8=109.9601364 D9=-59.74472256 D10=-0.0046377 D11=169.82695044 D12=169.07069776 D13=-34.6458441 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|22-Mar-2011|0||# opt=(ts,modred undant,noeigen) freq ram1 geom=connectivity||Title Card Required||0,1| C,0.0026429645,0.0414066751,0.0021227278|H,0.0030353071,-0.0441366678, 1.0984481835|H,0.9919287331,-0.027375443,-0.474434753|C,-1.1345194347, -0.2797638266,-0.7163196071|H,-1.0497976892,-0.603512687,-1.7644038296 |H,-2.0388288153,-0.6204791603,-0.1915893621|C,0.2049581546,2.14635048 67,0.1322705683|H,1.0802050893,2.244252649,0.7894652223|H,0.4327121385 ,2.1692460798,-0.9444473291|C,-1.0536580326,2.4649260568,0.6055160572| H,-1.1718934424,2.8264361731,1.6396147471|C,-2.2029874882,2.1408359588 ,-0.1204060003|C,-2.1210591206,1.4905640473,-1.3368535047|H,-3.1827401 462,2.2593163599,0.3695551203|H,-3.0285712582,1.0855433747,-1.80575603 33|H,-1.2899997194,1.6832891465,-2.0324624692||Version=IA32W-G03RevE.0 1|State=1-A|HF=0.1116291|RMSD=0.000e+000|RMSF=4.212e-005|Thermal=0.|Di pole=0.1039404,-0.1745868,-0.0862247|PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 16:08:43 2011. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:/comp labs/Module 3/diels-alder/TS3.chk Charge = 0 Multiplicity = 1 C,0,0.0026429645,0.0414066751,0.0021227278 H,0,0.0030353071,-0.0441366678,1.0984481835 H,0,0.9919287331,-0.027375443,-0.474434753 C,0,-1.1345194347,-0.2797638266,-0.7163196071 H,0,-1.0497976892,-0.603512687,-1.7644038296 H,0,-2.0388288153,-0.6204791603,-0.1915893621 C,0,0.2049581546,2.1463504867,0.1322705683 H,0,1.0802050893,2.244252649,0.7894652223 H,0,0.4327121385,2.1692460798,-0.9444473291 C,0,-1.0536580326,2.4649260568,0.6055160572 H,0,-1.1718934424,2.8264361731,1.6396147471 C,0,-2.2029874882,2.1408359588,-0.1204060003 C,0,-2.1210591206,1.4905640473,-1.3368535047 H,0,-3.1827401462,2.2593163599,0.3695551203 H,0,-3.0285712582,1.0855433747,-1.8057560333 H,0,-1.2899997194,1.6832891465,-2.0324624692 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1186 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.5756 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.3683 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.7117 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.4026 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.7668 calculate D2E/DX2 analytically ! ! R10 R(3,7) 2.3901 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.7122 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.1195 calculate D2E/DX2 analytically ! ! R15 R(4,15) 2.5765 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.3685 calculate D2E/DX2 analytically ! ! R17 R(5,13) 2.3907 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.7671 calculate D2E/DX2 analytically ! ! R19 R(6,13) 2.4031 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.1008 calculate D2E/DX2 analytically ! ! R22 R(7,10) 1.3819 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.3975 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.3818 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.1018 calculate D2E/DX2 analytically ! ! R27 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2547 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.011 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9888 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9945 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0189 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.26 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 114.7295 calculate D2E/DX2 analytically ! ! A8 A(8,7,10) 120.006 calculate D2E/DX2 analytically ! ! A9 A(9,7,10) 121.2407 calculate D2E/DX2 analytically ! ! A10 A(7,10,11) 119.656 calculate D2E/DX2 analytically ! ! A11 A(7,10,12) 121.179 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.3825 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 121.1762 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 118.3844 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.6568 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 120.01 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 121.2446 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 114.7332 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -154.477 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0195 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0298 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 154.4667 calculate D2E/DX2 analytically ! ! D5 D(8,7,10,11) 0.6246 calculate D2E/DX2 analytically ! ! D6 D(8,7,10,12) -169.0803 calculate D2E/DX2 analytically ! ! D7 D(9,7,10,11) -155.6253 calculate D2E/DX2 analytically ! ! D8 D(9,7,10,12) 34.6699 calculate D2E/DX2 analytically ! ! D9 D(7,10,12,13) -0.0046 calculate D2E/DX2 analytically ! ! D10 D(7,10,12,14) 169.827 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -169.837 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -0.0054 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 169.0707 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) -34.6458 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -0.6335 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 155.65 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 0.002643 0.041407 0.002123 2 1 0 0.003035 -0.044137 1.098448 3 1 0 0.991929 -0.027375 -0.474435 4 6 0 -1.134519 -0.279764 -0.716320 5 1 0 -1.049798 -0.603513 -1.764404 6 1 0 -2.038829 -0.620479 -0.191589 7 6 0 0.204958 2.146350 0.132271 8 1 0 1.080205 2.244253 0.789465 9 1 0 0.432712 2.169246 -0.944447 10 6 0 -1.053658 2.464926 0.605516 11 1 0 -1.171893 2.826436 1.639615 12 6 0 -2.202987 2.140836 -0.120406 13 6 0 -2.121059 1.490564 -1.336854 14 1 0 -3.182740 2.259316 0.369555 15 1 0 -3.028571 1.085543 -1.805756 16 1 0 -1.290000 1.683289 -2.032462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099658 0.000000 3 H 1.100238 1.857997 0.000000 4 C 1.382913 2.154747 2.154992 0.000000 5 H 2.155033 3.101174 2.482861 1.100214 0.000000 6 H 2.154814 2.483058 3.101172 1.099638 1.858014 7 C 2.118645 2.402604 2.390083 2.898333 3.568408 8 H 2.575573 2.548037 2.601063 3.680089 4.378233 9 H 2.368260 3.042549 2.314904 2.916489 3.249362 10 C 2.711697 2.766763 3.400336 3.047476 3.877093 11 H 3.437631 3.148572 4.158795 3.898756 4.833922 12 C 3.047527 3.335603 3.877366 2.712202 3.400592 13 C 2.898797 3.577398 3.569118 2.119524 2.390723 14 H 3.898820 3.998293 4.834164 3.438206 4.159208 15 H 3.680612 4.347553 4.378975 2.576503 2.601954 16 H 2.916546 3.802439 3.249772 2.368540 2.314955 6 7 8 9 10 6 H 0.000000 7 C 3.576984 0.000000 8 H 4.347129 1.098884 0.000000 9 H 3.802351 1.100780 1.852384 0.000000 10 C 3.335516 1.381871 2.153115 2.167743 0.000000 11 H 3.998263 2.151819 2.476619 3.111918 1.101830 12 C 2.767106 2.421173 3.408506 2.761660 1.397482 13 C 2.403101 2.828204 3.916295 2.671393 2.421059 14 H 3.149069 3.397877 4.283603 3.847884 2.151963 15 H 2.548654 3.916245 4.995981 3.727834 3.408403 16 H 3.042517 2.671216 3.727711 2.094676 2.761475 11 12 13 14 15 11 H 0.000000 12 C 2.151947 0.000000 13 C 3.397769 1.381778 0.000000 14 H 2.445032 1.101823 2.151738 0.000000 15 H 4.283520 2.153053 1.098858 2.476588 0.000000 16 H 3.847712 2.167684 1.100761 3.111907 1.852384 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 -1.457278 0.688901 -0.251971 2 1 0 -1.304297 1.239213 -1.191653 3 1 0 -2.002743 1.237905 0.530068 4 6 0 -1.455030 -0.694010 -0.252046 5 1 0 -1.998256 -1.244952 0.530156 6 1 0 -1.299955 -1.243841 -1.191643 7 6 0 0.380726 1.414681 0.511995 8 1 0 0.266860 2.498375 0.369908 9 1 0 0.087120 1.047378 1.507285 10 6 0 1.254174 0.701033 -0.286354 11 1 0 1.841361 1.225992 -1.056847 12 6 0 1.256954 -0.696446 -0.286407 13 6 0 0.386447 -1.413517 0.511927 14 1 0 1.846136 -1.219035 -1.056978 15 1 0 0.276677 -2.497596 0.369756 16 1 0 0.091134 -1.047294 1.507088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774598 3.8574018 2.4537307 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 125.0009945935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: D:/comp labs/Module 3/diels-alder/TS3.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= 8.788221 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427515 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070873 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025943 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037715 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037607 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037511 Diff=-0.961D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037536 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037531 Diff=-0.536D-05 RMSDP= 0.632D-04. It= 10 PL= 0.646D-04 DiagD=F ESCF= 3.037526 Diff=-0.521D-05 RMSDP= 0.417D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037535 Diff= 0.949D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037530 Diff=-0.489D-05 RMSDP= 0.666D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037517 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037525 Diff= 0.871D-05 RMSDP= 0.554D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037524 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.683D-06 DiagD=F ESCF= 3.037524 Diff=-0.440D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.457D-06 DiagD=F ESCF= 3.037524 Diff= 0.248D-06 RMSDP= 0.995D-06. It= 18 PL= 0.419D-06 DiagD=F ESCF= 3.037524 Diff= 0.152D-07 RMSDP= 0.686D-06. It= 19 PL= 0.210D-06 DiagD=F ESCF= 3.037524 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037524 Diff=-0.134D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.037524 Diff=-0.763D-09 RMSDP= 0.116D-05. It= 22 PL= 0.549D-06 DiagD=F ESCF= 3.037524 Diff=-0.251D-09 RMSDP= 0.443D-06. It= 23 PL= 0.140D-06 DiagD=F ESCF= 3.037524 Diff= 0.511D-09 RMSDP= 0.334D-06. It= 24 PL= 0.974D-07 DiagD=F ESCF= 3.037524 Diff=-0.547D-09 RMSDP= 0.898D-06. It= 25 PL= 0.506D-07 DiagD=F ESCF= 3.037524 Diff=-0.235D-08 RMSDP= 0.365D-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= 48 J= 37 Difference= 6.2476126770D-05 Max difference between analytic and numerical forces: I= 2 Difference= 9.1366948744D-05 Energy= 0.111629132930 NIter= 26. Dipole moment= -0.215098 -0.000224 0.049512 ********************************************************************** 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 -- -1.36485 -1.17080 -1.10546 -0.89142 -0.80933 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45569 -0.43857 -0.42471 Alpha occ. eigenvalues -- -0.32502 -0.32397 Alpha virt. eigenvalues -- 0.02319 0.03375 0.10688 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19152 0.20520 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212056 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892035 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895417 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892008 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.169062 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890099 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165114 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165016 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169184 0.000000 0.000000 0.000000 14 H 0.000000 0.878540 0.000000 0.000000 15 H 0.000000 0.000000 0.897630 0.000000 16 H 0.000000 0.000000 0.000000 0.890087 Mulliken atomic charges: 1 1 C -0.212056 2 H 0.107965 3 H 0.104576 4 C -0.212144 5 H 0.104583 6 H 0.107992 7 C -0.169062 8 H 0.102359 9 H 0.109901 10 C -0.165114 11 H 0.121458 12 C -0.165016 13 C -0.169184 14 H 0.121460 15 H 0.102370 16 H 0.109913 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000485 2 H 0.000000 3 H 0.000000 4 C 0.000430 5 H 0.000000 6 H 0.000000 7 C 0.043199 8 H 0.000000 9 H 0.000000 10 C -0.043656 11 H 0.000000 12 C -0.043556 13 C 0.043099 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.128918 2 H 0.052400 3 H 0.064525 4 C -0.128914 5 H 0.064517 6 H 0.052434 7 C -0.032785 8 H 0.067278 9 H 0.044891 10 C -0.168967 11 H 0.101573 12 C -0.168691 13 C -0.033024 14 H 0.101559 15 H 0.067268 16 H 0.044911 Sum of APT charges= 0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011993 2 H 0.000000 3 H 0.000000 4 C -0.011963 5 H 0.000000 6 H 0.000000 7 C 0.079384 8 H 0.000000 9 H 0.000000 10 C -0.067395 11 H 0.000000 12 C -0.067132 13 C 0.079155 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00006 Full mass-weighted force constant matrix: Low frequencies --- -955.9473 -8.9039 -5.7096 -0.9396 0.0476 0.1424 Low frequencies --- 1.7988 146.8193 246.7371 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3267011 1.4101116 1.2379734 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 -- -955.9473 146.8192 246.7371 Red. masses -- 6.2256 1.9521 4.8583 Frc consts -- 3.3520 0.0248 0.1743 IR Inten -- 5.5679 0.2702 0.3420 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 2 1 -0.22 -0.06 -0.09 -0.22 0.23 0.29 -0.19 0.27 0.02 3 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 4 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 5 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 6 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 7 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 8 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 9 1 0.27 0.08 0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 10 6 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 11 1 0.12 0.05 0.13 -0.02 -0.08 -0.11 -0.22 -0.04 -0.09 12 6 0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 13 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 14 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 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 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.0866 389.6301 421.9718 Red. masses -- 2.8218 2.8248 2.0651 Frc consts -- 0.1231 0.2527 0.2167 IR Inten -- 0.4621 0.0439 2.4950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 -0.02 0.02 2 1 -0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 3 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 0.17 0.04 0.02 4 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 5 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 6 1 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 7 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 8 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.08 -0.01 0.07 9 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 0.28 -0.02 0.12 10 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 11 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 -0.01 -0.35 12 6 0.17 0.00 0.09 -0.10 0.00 0.06 0.11 0.03 0.12 13 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 14 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 15 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 16 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 505.7708 629.5986 685.2839 Red. masses -- 3.5541 2.0820 1.0992 Frc consts -- 0.5357 0.4862 0.3041 IR Inten -- 0.8492 0.5529 1.2934 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 2 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 3 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 4 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 5 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 6 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 7 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 8 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 9 1 -0.02 0.18 0.02 -0.09 0.48 0.19 -0.01 0.03 -0.01 10 6 0.07 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 11 1 0.25 0.07 0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 12 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 13 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 -0.01 14 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 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 0.08 0.48 -0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4219 816.9281 876.0391 Red. masses -- 1.1442 1.2532 1.0229 Frc consts -- 0.3587 0.4928 0.4625 IR Inten -- 20.3518 0.3709 0.3594 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 2 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 3 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 4 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 5 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 6 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 7 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 8 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 9 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 10 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 11 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 12 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 13 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 14 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 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 -- 916.2911 923.0726 938.2599 Red. masses -- 1.2166 1.1509 1.0719 Frc consts -- 0.6018 0.5778 0.5560 IR Inten -- 2.4374 29.0449 0.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 2 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 3 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 5 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.02 0.22 6 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.03 -0.14 7 6 -0.03 -0.01 -0.05 -0.02 -0.01 -0.03 0.00 0.00 -0.01 8 1 -0.31 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 9 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.03 10 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 11 1 -0.08 -0.02 -0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 12 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 13 6 -0.03 0.01 -0.05 -0.02 0.01 -0.03 0.00 0.00 0.01 14 1 -0.08 0.02 -0.07 -0.38 0.05 -0.32 -0.01 -0.02 0.03 15 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 16 1 -0.34 0.20 -0.20 -0.24 0.01 -0.09 0.05 0.00 0.02 16 17 18 A A A Frequencies -- 984.0402 992.5695 1046.4911 Red. masses -- 1.4585 1.2838 1.0830 Frc consts -- 0.8321 0.7452 0.6988 IR Inten -- 4.6692 2.4502 1.3764 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 2 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 3 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 5 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 6 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 7 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 8 1 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 9 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 10 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 11 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 12 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 13 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 14 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 15 1 -0.15 0.02 -0.06 -0.26 -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 -- 1088.5302 1100.5927 1101.1701 Red. masses -- 1.5754 1.2166 1.3470 Frc consts -- 1.0998 0.8683 0.9623 IR Inten -- 0.1038 32.7310 2.4739 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 0.02 0.00 0.01 -0.09 -0.02 -0.03 2 1 -0.19 -0.01 -0.04 -0.26 -0.09 -0.09 0.39 0.07 0.10 3 1 -0.12 -0.04 -0.06 -0.23 -0.06 -0.12 0.35 0.12 0.17 4 6 -0.04 0.01 -0.01 0.06 -0.01 0.03 0.06 -0.01 0.02 5 1 0.12 -0.04 0.06 -0.37 0.11 -0.18 -0.18 0.07 -0.08 6 1 0.20 -0.01 0.04 -0.41 0.11 -0.13 -0.20 0.01 -0.04 7 6 0.04 -0.09 0.05 0.05 0.00 0.04 -0.07 -0.06 -0.04 8 1 0.21 -0.11 -0.36 -0.16 -0.04 -0.12 0.44 0.01 0.02 9 1 -0.36 0.22 0.02 -0.27 0.00 -0.06 0.33 0.19 0.17 10 6 0.01 0.06 -0.08 0.01 0.02 -0.03 0.02 0.03 -0.01 11 1 0.01 0.21 0.02 0.01 0.08 0.02 0.00 0.12 0.03 12 6 -0.02 0.06 0.08 0.00 0.00 -0.02 -0.02 0.04 0.02 13 6 -0.04 -0.09 -0.05 0.07 -0.03 0.05 0.03 -0.05 0.01 14 1 -0.01 0.21 -0.02 0.01 -0.01 0.00 0.00 0.15 -0.04 15 1 -0.21 -0.11 0.36 -0.35 0.04 -0.11 -0.29 -0.01 0.05 16 1 0.37 0.23 -0.02 -0.39 0.10 -0.14 -0.14 0.16 -0.11 22 23 24 A A A Frequencies -- 1170.4152 1208.2504 1267.8420 Red. masses -- 1.4781 1.1962 1.1693 Frc consts -- 1.1930 1.0289 1.1074 IR Inten -- 0.0802 0.2402 0.4075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 3 1 0.12 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 6 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 7 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 8 1 -0.02 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 9 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 10 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 11 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 12 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 13 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 14 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 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 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6308 1370.8343 1393.0985 Red. masses -- 1.1951 1.2502 1.1027 Frc consts -- 1.2902 1.3842 1.2609 IR Inten -- 0.0216 0.4068 0.7540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 2 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.17 0.10 3 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.18 -0.12 4 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 5 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.18 0.12 6 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.17 -0.10 7 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 8 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.21 0.02 0.40 9 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 10 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 11 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.12 0.03 12 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 13 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 14 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.12 -0.03 15 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.21 0.03 -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 -- 1395.5276 1484.1823 1540.7774 Red. masses -- 1.1156 1.8387 3.7999 Frc consts -- 1.2800 2.3864 5.3150 IR Inten -- 0.2717 0.9800 3.6538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 2 1 -0.16 0.37 0.21 0.08 -0.04 -0.04 0.28 -0.12 -0.18 3 1 0.03 0.35 -0.26 0.05 -0.04 0.10 0.08 -0.11 0.33 4 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 5 1 -0.03 0.36 0.26 0.05 0.04 0.10 0.08 0.11 0.33 6 1 0.16 0.37 -0.21 0.08 0.04 -0.04 0.28 0.12 -0.18 7 6 -0.01 0.01 0.01 -0.08 0.08 0.11 0.06 0.04 0.01 8 1 0.10 -0.01 -0.18 0.20 0.03 -0.43 -0.22 0.00 0.09 9 1 0.08 -0.18 -0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 10 6 -0.01 0.02 0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 11 1 0.02 -0.07 -0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 12 6 0.01 0.02 -0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 13 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 0.06 -0.03 0.01 14 1 -0.02 -0.07 0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 15 1 -0.10 -0.01 0.18 0.20 -0.03 -0.43 -0.21 0.00 0.09 16 1 -0.08 -0.19 0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.8130 1720.5822 3144.2496 Red. masses -- 6.6544 8.8696 1.0979 Frc consts -- 11.1954 15.4705 6.3949 IR Inten -- 3.8760 0.0645 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 2 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 3 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.35 4 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 5 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 6 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 7 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 8 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 9 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.16 10 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 11 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 12 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 13 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 14 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 0.05 -0.04 -0.06 15 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 16 1 -0.07 0.21 0.09 0.12 -0.18 0.01 -0.05 0.05 0.16 34 35 36 A A A Frequencies -- 3149.0552 3150.4883 3173.7834 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3899 6.3813 6.5788 IR Inten -- 3.0420 0.8319 7.6860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 2 1 0.00 -0.01 0.02 -0.02 -0.07 0.12 -0.05 -0.22 0.33 3 1 -0.02 0.02 0.03 -0.08 0.08 0.11 -0.28 0.30 0.40 4 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.03 0.01 -0.06 5 1 -0.03 -0.03 0.04 0.08 0.08 -0.11 -0.28 -0.30 0.40 6 1 -0.01 0.02 0.03 0.02 -0.07 -0.12 -0.05 0.22 0.33 7 6 -0.01 -0.04 0.05 0.01 0.03 -0.04 0.00 0.00 0.00 8 1 -0.04 0.31 -0.02 0.03 -0.26 0.02 0.01 -0.05 0.01 9 1 0.16 0.18 -0.54 -0.13 -0.15 0.44 0.00 0.00 0.02 10 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.15 -0.13 0.19 0.18 0.16 -0.24 0.03 0.03 -0.04 12 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 13 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 14 1 -0.13 0.12 0.17 -0.19 0.17 0.25 0.04 -0.03 -0.05 15 1 -0.04 -0.29 -0.02 -0.04 -0.29 -0.02 0.01 0.05 0.01 16 1 0.15 -0.17 -0.51 0.14 -0.16 -0.48 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 3174.4005 3183.2311 3187.0022 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4425 6.4825 6.2881 IR Inten -- 12.2419 42.1954 18.2504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 2 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 -0.09 -0.28 0.50 3 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 5 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.28 6 1 0.00 -0.01 -0.03 -0.01 0.02 0.04 -0.09 0.28 0.49 7 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 8 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 9 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 -0.02 -0.03 0.06 10 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 11 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 -0.04 -0.04 0.06 12 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 13 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 14 1 0.33 -0.28 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 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 0.02 0.06 40 41 42 A A A Frequencies -- 3195.9127 3198.0382 3198.5221 Red. masses -- 1.0514 1.0550 1.0509 Frc consts -- 6.3274 6.3570 6.3347 IR Inten -- 1.0103 4.8670 41.4286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 1 -0.06 -0.18 0.31 0.02 0.05 -0.10 0.06 0.18 -0.31 3 1 0.15 -0.15 -0.23 -0.06 0.06 0.09 -0.17 0.16 0.25 4 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 5 1 -0.16 -0.16 0.24 -0.02 -0.01 0.02 0.18 0.17 -0.26 6 1 0.06 -0.18 -0.32 0.00 0.00 -0.01 -0.06 0.18 0.33 7 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 8 1 -0.05 0.45 -0.06 -0.07 0.64 -0.09 -0.03 0.33 -0.05 9 1 -0.07 -0.10 0.24 -0.09 -0.13 0.31 -0.06 -0.08 0.19 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.03 0.01 0.01 0.04 -0.02 -0.01 -0.03 0.02 14 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 15 1 0.04 0.42 0.06 -0.06 -0.57 -0.08 0.05 0.47 0.07 16 1 0.07 -0.10 -0.23 -0.08 0.11 0.27 0.08 -0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.28048 467.86445 735.50907 X 0.99964 -0.00079 -0.02691 Y 0.00079 1.00000 -0.00006 Z 0.02691 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21008 0.18513 0.11776 Rotational constants (GHZ): 4.37746 3.85740 2.45373 1 imaginary frequencies ignored. Zero-point vibrational energy 371805.0 (Joules/Mol) 88.86353 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.24 355.00 391.47 560.59 607.12 (Kelvin) 727.69 905.85 985.97 1049.47 1175.38 1260.42 1318.34 1328.09 1349.95 1415.81 1428.08 1505.67 1566.15 1583.51 1584.34 1683.96 1738.40 1824.14 1947.57 1972.32 2004.36 2007.85 2135.40 2216.83 2431.26 2475.53 4523.87 4530.78 4532.84 4566.36 4567.25 4579.95 4585.38 4598.20 4601.26 4601.95 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147792 Thermal correction to Enthalpy= 0.148736 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253242 Sum of electronic and thermal Energies= 0.259421 Sum of electronic and thermal Enthalpies= 0.260365 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.741 23.889 76.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.927 10.997 Vibration 1 0.617 1.906 2.713 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.583 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210157D-51 -51.677456 -118.991740 Total V=0 0.288328D+14 13.459886 30.992534 Vib (Bot) 0.533273D-64 -64.273050 -147.994168 Vib (Bot) 1 0.138233D+01 0.140613 0.323774 Vib (Bot) 2 0.792227D+00 -0.101150 -0.232907 Vib (Bot) 3 0.709537D+00 -0.149025 -0.343143 Vib (Bot) 4 0.460895D+00 -0.336398 -0.774585 Vib (Bot) 5 0.415489D+00 -0.381441 -0.878300 Vib (Bot) 6 0.323288D+00 -0.490411 -1.129213 Vib (V=0) 0.731631D+01 0.864292 1.990106 Vib (V=0) 1 0.196998D+01 0.294462 0.678025 Vib (V=0) 2 0.143682D+01 0.157401 0.362429 Vib (V=0) 3 0.136801D+01 0.136089 0.313357 Vib (V=0) 4 0.118002D+01 0.071889 0.165530 Vib (V=0) 5 0.115010D+01 0.060736 0.139849 Vib (V=0) 6 0.109541D+01 0.039577 0.091130 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134833D+06 5.129797 11.811794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074144 -0.000007567 0.000053784 2 1 -0.000025987 0.000033909 -0.000013037 3 1 -0.000007304 -0.000011939 -0.000014060 4 6 -0.000085877 0.000015579 -0.000047921 5 1 0.000015346 -0.000002095 0.000001384 6 1 0.000007825 0.000048095 0.000006160 7 6 0.000074481 -0.000017724 -0.000019457 8 1 -0.000010673 0.000014627 0.000014461 9 1 -0.000010964 0.000016847 -0.000001214 10 6 -0.000080547 -0.000034068 0.000020391 11 1 0.000022898 0.000011825 -0.000002239 12 6 0.000049001 0.000005005 0.000133047 13 6 0.000010429 -0.000100800 -0.000118695 14 1 -0.000014855 0.000008888 -0.000017259 15 1 -0.000018849 0.000002876 0.000006312 16 1 0.000000933 0.000016541 -0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133047 RMS 0.000042102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129105 RMS 0.000023791 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 --- -0.07055 0.00678 0.00832 0.00901 0.01337 Eigenvalues --- 0.01790 0.01915 0.02118 0.02283 0.02358 Eigenvalues --- 0.02618 0.02623 0.02806 0.02957 0.03287 Eigenvalues --- 0.07050 0.08779 0.09257 0.09509 0.10032 Eigenvalues --- 0.10281 0.11328 0.11474 0.12433 0.12632 Eigenvalues --- 0.13171 0.15378 0.17226 0.33462 0.33868 Eigenvalues --- 0.34041 0.34496 0.34785 0.35664 0.35695 Eigenvalues --- 0.36324 0.36442 0.36899 0.43885 0.63422 Eigenvalues --- 0.64683 0.744231000.000001000.000001000.00000 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 -0.00956 -0.00790 -0.14667 0.40353 0.20191 R6 R7 R8 R9 R10 1 0.08704 0.16650 0.09824 -0.03146 0.07732 R11 R12 R13 R14 R15 1 -0.00786 -0.00953 0.16631 0.40290 0.20160 R16 R17 R18 R19 R20 1 0.08689 0.07712 -0.03144 0.09818 -0.01984 R21 R22 R23 R24 R25 1 -0.01051 -0.13019 0.00371 0.12189 -0.13007 R26 R27 R28 A1 A2 1 0.00369 -0.01978 -0.01047 -0.01719 0.07131 A3 A4 A5 A6 A7 1 0.06171 0.06155 0.07118 -0.01725 -0.00449 A8 A9 A10 A11 A12 1 0.06095 0.05399 0.00927 0.04133 -0.05071 A13 A14 A15 A16 A17 1 0.04129 -0.05065 0.00925 0.06080 0.05386 A18 D1 D2 D3 D4 1 -0.00454 -0.29042 -0.00003 0.00022 0.29060 D5 D6 D7 D8 D9 1 0.10585 0.11181 -0.20412 -0.19816 0.00008 D10 D11 D12 D13 D14 1 0.00004 0.00010 0.00007 -0.11148 0.19803 D15 D16 1 -0.10552 0.20399 Angle between quadratic step and forces= 69.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060414 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07805 0.00000 0.00000 -0.00007 -0.00007 2.07799 R2 2.07915 -0.00001 0.00000 -0.00006 -0.00006 2.07909 R3 2.61333 0.00007 0.00000 0.00004 0.00004 2.61337 R4 4.00366 -0.00001 0.00000 0.00111 0.00111 4.00476 R5 4.86713 0.00002 0.00000 0.00159 0.00159 4.86871 R6 4.47536 0.00001 0.00000 0.00097 0.00097 4.47633 R7 5.12436 0.00000 0.00000 -0.00049 -0.00049 5.12387 R8 4.54026 -0.00001 0.00000 -0.00077 -0.00077 4.53950 R9 5.22842 -0.00003 0.00000 -0.00276 -0.00276 5.22566 R10 4.51660 0.00001 0.00000 0.00139 0.00139 4.51800 R11 2.07910 0.00000 0.00000 -0.00002 -0.00002 2.07909 R12 2.07802 0.00000 0.00000 -0.00003 -0.00003 2.07799 R13 5.12532 -0.00001 0.00000 -0.00145 -0.00145 5.12387 R14 4.00532 -0.00002 0.00000 -0.00056 -0.00056 4.00476 R15 4.86889 0.00002 0.00000 -0.00017 -0.00017 4.86871 R16 4.47589 0.00001 0.00000 0.00044 0.00044 4.47633 R17 4.51781 0.00000 0.00000 0.00018 0.00018 4.51800 R18 5.22907 -0.00003 0.00000 -0.00341 -0.00341 5.22566 R19 4.54120 -0.00003 0.00000 -0.00171 -0.00171 4.53950 R20 2.07659 -0.00001 0.00000 -0.00002 -0.00002 2.07657 R21 2.08017 -0.00001 0.00000 -0.00005 -0.00005 2.08012 R22 2.61136 0.00005 0.00000 0.00001 0.00001 2.61137 R23 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R24 2.64086 -0.00002 0.00000 -0.00005 -0.00005 2.64081 R25 2.61118 0.00013 0.00000 0.00019 0.00019 2.61137 R26 2.08214 0.00001 0.00000 0.00001 0.00001 2.08216 R27 2.07654 0.00000 0.00000 0.00003 0.00003 2.07657 R28 2.08014 0.00000 0.00000 -0.00001 -0.00001 2.08012 A1 2.01157 0.00002 0.00000 0.00040 0.00040 2.01197 A2 2.09459 -0.00001 0.00000 -0.00005 -0.00005 2.09454 A3 2.09420 -0.00001 0.00000 0.00003 0.00003 2.09422 A4 2.09430 -0.00001 0.00000 -0.00007 -0.00007 2.09422 A5 2.09472 -0.00002 0.00000 -0.00018 -0.00018 2.09454 A6 2.01167 0.00002 0.00000 0.00031 0.00031 2.01197 A7 2.00241 0.00002 0.00000 0.00024 0.00024 2.00265 A8 2.09450 -0.00002 0.00000 -0.00013 -0.00013 2.09437 A9 2.11605 -0.00001 0.00000 0.00006 0.00006 2.11610 A10 2.08839 -0.00003 0.00000 -0.00021 -0.00021 2.08819 A11 2.11497 0.00001 0.00000 0.00009 0.00009 2.11506 A12 2.06616 0.00002 0.00000 0.00019 0.00019 2.06635 A13 2.11492 0.00002 0.00000 0.00013 0.00013 2.11506 A14 2.06620 0.00001 0.00000 0.00016 0.00016 2.06635 A15 2.08840 -0.00003 0.00000 -0.00022 -0.00022 2.08819 A16 2.09457 -0.00001 0.00000 -0.00020 -0.00020 2.09437 A17 2.11612 0.00000 0.00000 -0.00001 -0.00001 2.11610 A18 2.00247 0.00001 0.00000 0.00017 0.00017 2.00265 D1 -2.69613 0.00001 0.00000 -0.00054 -0.00054 -2.69667 D2 0.00034 -0.00001 0.00000 -0.00034 -0.00034 0.00000 D3 -0.00052 0.00001 0.00000 0.00052 0.00052 0.00000 D4 2.69595 -0.00001 0.00000 0.00072 0.00072 2.69668 D5 0.01090 0.00000 0.00000 0.00031 0.00031 0.01121 D6 -2.95101 0.00000 0.00000 -0.00015 -0.00015 -2.95116 D7 -2.71617 0.00001 0.00000 -0.00022 -0.00022 -2.71639 D8 0.60510 0.00000 0.00000 -0.00068 -0.00068 0.60442 D9 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D10 2.96404 0.00001 0.00000 0.00051 0.00051 2.96455 D11 -2.96422 -0.00001 0.00000 -0.00033 -0.00033 -2.96455 D12 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00000 D13 2.95084 0.00000 0.00000 0.00032 0.00032 2.95116 D14 -0.60468 0.00000 0.00000 0.00026 0.00026 -0.60442 D15 -0.01106 -0.00001 0.00000 -0.00015 -0.00015 -0.01121 D16 2.71660 -0.00001 0.00000 -0.00021 -0.00021 2.71639 Item Value Threshold Converged? 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,0.00000121,0.00008055,0.00003407,-0.00002039,-0.00002290,-0.00001183, 0.00000224,-0.00004900,-0.00000501,-0.00013305,-0.00001043,0.00010080, 0.00011870,0.00001485,-0.00000889,0.00001726,0.00001885,-0.00000288,-0 .00000631,-0.00000093,-0.00001654,0.00000166|||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 16:08:56 2011.