Entering Link 1 = C:\G03W\l1.exe PID= 900. 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 16-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Diels Alder\ts_opt 2b.chk --------------------------------------------- # opt=(calcfc,ts) freq ram1 geom=connectivity --------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,14=-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=1,14=-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 -1.49139 -0.67891 -0.25293 C 0.42648 -1.42992 0.52023 C 0.42574 1.43021 0.52024 C -1.49166 0.67824 -0.25314 H -1.26919 -1.25019 -1.16519 H -1.9661 -1.25098 0.55729 H -1.26964 1.24931 -1.16559 H -1.9666 1.25039 0.55687 C 1.24255 -0.71106 -0.29463 H 1.80778 -1.21259 -1.0971 C 1.24234 0.7115 -0.29459 H 1.80751 1.21321 -1.09699 H 0.31244 2.51539 0.39158 H 0.3136 -2.51514 0.3917 H 0.05327 -1.0387 1.47814 H 0.05262 1.03898 1.47821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3571 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3589 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3592 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0991 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4226 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9746 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 86.4467 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 86.5493 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 121.3118 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 121.3517 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.3698 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 97.5965 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 101.9187 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 83.6186 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.9365 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 122.5332 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 114.7305 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 97.5934 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 101.9218 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 83.6243 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.9349 calculate D2E/DX2 analytically ! ! A17 A(11,3,16) 122.5353 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 114.7287 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9728 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 121.3109 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 121.3533 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 86.4557 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 86.5389 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.3701 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 120.2511 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 121.9301 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 117.0711 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 121.9309 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 120.2507 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 117.0695 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -51.9553 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -175.8879 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 70.1189 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 70.1484 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -53.7842 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -167.7774 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -174.1421 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 61.9253 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -52.0679 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0136 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 98.2701 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -98.4213 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -98.2877 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.004 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 163.3047 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 98.4077 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -163.3086 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -109.0804 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.7224 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -0.2455 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 169.5573 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 163.6667 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -26.5305 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 51.969 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -70.137 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 174.1531 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 175.8998 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 53.7938 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -61.9161 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) -70.1079 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) 167.7861 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) 52.0762 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -60.7087 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 109.0857 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -169.5448 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) 0.2497 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 26.5491 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -163.6564 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) -0.0138 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -170.1166 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 170.0969 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -0.0058 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 -1.491387 -0.678910 -0.252926 2 6 0 0.426480 -1.429924 0.520225 3 6 0 0.425737 1.430213 0.520239 4 6 0 -1.491663 0.678238 -0.253139 5 1 0 -1.269193 -1.250192 -1.165193 6 1 0 -1.966105 -1.250977 0.557287 7 1 0 -1.269636 1.249312 -1.165586 8 1 0 -1.966603 1.250389 0.556874 9 6 0 1.242546 -0.711060 -0.294629 10 1 0 1.807776 -1.212592 -1.097104 11 6 0 1.242339 0.711497 -0.294589 12 1 0 1.807512 1.213210 -1.096990 13 1 0 0.312443 2.515389 0.391580 14 1 0 0.313602 -2.515144 0.391698 15 1 0 0.053271 -1.038697 1.478144 16 1 0 0.052623 1.038978 1.478208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.953226 2.860137 0.000000 4 C 1.357148 2.953255 2.200000 0.000000 5 H 1.099075 2.397550 3.591384 2.144802 0.000000 6 H 1.099574 2.399554 3.593195 2.145636 1.858124 7 H 2.144798 3.591250 2.397711 1.099081 2.499504 8 H 2.145647 3.593365 2.399368 1.099566 3.115253 9 C 2.734440 1.358939 2.432332 3.067209 2.712449 10 H 3.447018 2.137982 3.392676 3.895358 3.077953 11 C 3.067282 2.432125 1.359168 2.734518 3.303629 12 H 3.895547 3.392461 2.138182 3.447149 3.941968 13 H 3.724612 3.949057 1.098634 2.654352 4.370894 14 H 2.654295 1.098619 3.949043 3.724579 2.555240 15 H 2.347768 1.099978 2.674290 2.886525 2.963254 16 H 2.886508 2.674505 1.099992 2.347875 3.738324 6 7 8 9 10 6 H 0.000000 7 H 3.115253 0.000000 8 H 2.501366 1.858126 0.000000 9 C 3.363437 3.303435 3.856291 0.000000 10 H 4.120760 3.941589 4.800818 1.102264 0.000000 11 C 3.856307 2.712544 3.363436 1.422557 2.160062 12 H 4.800940 3.078124 4.120751 2.160042 2.425802 13 H 4.405082 2.555522 2.611819 3.427237 4.283696 14 H 2.612011 4.370687 4.405208 2.142125 2.479059 15 H 2.229555 3.738231 3.188815 2.159733 3.120967 16 H 3.188612 2.963487 2.229534 2.760707 3.844784 11 12 13 14 15 11 C 0.000000 12 H 1.102263 0.000000 13 H 2.142327 2.479263 0.000000 14 H 3.427062 4.283524 5.030534 0.000000 15 H 2.760370 3.844445 3.725496 1.851495 0.000000 16 H 2.159972 3.121159 1.851501 3.725641 2.077675 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 -1.491387 -0.678910 -0.252926 2 6 0 0.426480 -1.429924 0.520225 3 6 0 0.425736 1.430213 0.520239 4 6 0 -1.491663 0.678238 -0.253139 5 1 0 -1.269193 -1.250192 -1.165193 6 1 0 -1.966105 -1.250977 0.557287 7 1 0 -1.269636 1.249312 -1.165586 8 1 0 -1.966603 1.250389 0.556874 9 6 0 1.242546 -0.711060 -0.294629 10 1 0 1.807776 -1.212592 -1.097104 11 6 0 1.242339 0.711497 -0.294589 12 1 0 1.807512 1.213210 -1.096990 13 1 0 0.312443 2.515389 0.391580 14 1 0 0.313602 -2.515144 0.391698 15 1 0 0.053271 -1.038697 1.478144 16 1 0 0.052623 1.038978 1.478208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194380 3.7944184 2.4166083 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 124.7511275699 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, 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= 0.695D+00 DiagD=T ESCF= 9.105749 Diff= 0.477D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.430400 Diff=-0.568D+01 RMSDP= 0.683D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 3.002983 Diff=-0.427D+00 RMSDP= 0.386D-02. It= 4 PL= 0.102D-02 DiagD=F ESCF= 2.921069 Diff=-0.819D-01 RMSDP= 0.134D-02. It= 5 PL= 0.567D-03 DiagD=F ESCF= 2.931411 Diff= 0.103D-01 RMSDP= 0.931D-03. 3-point extrapolation. It= 6 PL= 0.341D-03 DiagD=F ESCF= 2.927198 Diff=-0.421D-02 RMSDP= 0.153D-02. It= 7 PL= 0.122D-02 DiagD=F ESCF= 2.920153 Diff=-0.704D-02 RMSDP= 0.134D-02. It= 8 PL= 0.487D-03 DiagD=F ESCF= 2.931985 Diff= 0.118D-01 RMSDP= 0.963D-03. It= 9 PL= 0.305D-03 DiagD=F ESCF= 2.927493 Diff=-0.449D-02 RMSDP= 0.176D-02. It= 10 PL= 0.655D-04 DiagD=F ESCF= 2.917870 Diff=-0.962D-02 RMSDP= 0.161D-03. 4-point extrapolation. It= 11 PL= 0.442D-04 DiagD=F ESCF= 2.923262 Diff= 0.539D-02 RMSDP= 0.960D-04. It= 12 PL= 0.317D-04 DiagD=F ESCF= 2.923496 Diff= 0.234D-03 RMSDP= 0.304D-03. It= 13 PL= 0.219D-04 DiagD=F ESCF= 2.922956 Diff=-0.540D-03 RMSDP= 0.303D-04. It= 14 PL= 0.111D-04 DiagD=F ESCF= 2.923181 Diff= 0.225D-03 RMSDP= 0.242D-04. 3-point extrapolation. It= 15 PL= 0.665D-05 DiagD=F ESCF= 2.923178 Diff=-0.283D-05 RMSDP= 0.425D-04. It= 16 PL= 0.248D-04 DiagD=F ESCF= 2.923175 Diff=-0.372D-05 RMSDP= 0.331D-04. It= 17 PL= 0.937D-05 DiagD=F ESCF= 2.923181 Diff= 0.641D-05 RMSDP= 0.239D-04. It= 18 PL= 0.606D-05 DiagD=F ESCF= 2.923178 Diff=-0.275D-05 RMSDP= 0.454D-04. 3-point extrapolation. It= 19 PL= 0.102D-05 DiagD=F ESCF= 2.923172 Diff=-0.626D-05 RMSDP= 0.300D-05. It= 20 PL= 0.843D-06 DiagD=F ESCF= 2.923176 Diff= 0.401D-05 RMSDP= 0.163D-05. It= 21 PL= 0.478D-06 DiagD=F ESCF= 2.923176 Diff=-0.280D-06 RMSDP= 0.276D-05. It= 22 PL= 0.157D-06 DiagD=F ESCF= 2.923176 Diff=-0.242D-07 RMSDP= 0.305D-06. 4-point extrapolation. It= 23 PL= 0.700D-07 DiagD=F ESCF= 2.923176 Diff= 0.127D-07 RMSDP= 0.188D-06. It= 24 PL= 0.643D-07 DiagD=F ESCF= 2.923176 Diff= 0.535D-09 RMSDP= 0.756D-06. It= 25 PL= 0.580D-07 DiagD=F ESCF= 2.923176 Diff=-0.227D-08 RMSDP= 0.116D-06. It= 26 PL= 0.401D-07 DiagD=F ESCF= 2.923176 Diff= 0.148D-08 RMSDP= 0.884D-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= 3 J= 1 Difference= 5.8372133213D-05 Max difference between analytic and numerical forces: I= 11 Difference= 1.0128242659D-04 Energy= 0.107426832977 NIter= 27. Dipole moment= -0.153476 0.000003 0.055901 ********************************************************************** 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 -- -1.36496 -1.17901 -1.11573 -0.88818 -0.80715 Alpha occ. eigenvalues -- -0.68739 -0.62039 -0.58474 -0.53731 -0.51324 Alpha occ. eigenvalues -- -0.50276 -0.46199 -0.45514 -0.43832 -0.42429 Alpha occ. eigenvalues -- -0.33282 -0.32733 Alpha virt. eigenvalues -- 0.02103 0.04184 0.10183 0.15066 0.15443 Alpha virt. eigenvalues -- 0.15581 0.16171 0.16757 0.16919 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20779 0.20781 0.21365 Alpha virt. eigenvalues -- 0.21645 0.22293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176961 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176964 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221307 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888852 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893273 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.888855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159937 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878449 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878447 13 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.894291 0.000000 0.000000 0.000000 14 H 0.000000 0.894293 0.000000 0.000000 15 H 0.000000 0.000000 0.886912 0.000000 16 H 0.000000 0.000000 0.000000 0.886908 Mulliken atomic charges: 1 1 C -0.221316 2 C -0.176961 3 C -0.176964 4 C -0.221307 5 H 0.111148 6 H 0.106727 7 H 0.111145 8 H 0.106732 9 C -0.159937 10 H 0.121551 11 C -0.159966 12 H 0.121553 13 H 0.105709 14 H 0.105707 15 H 0.113088 16 H 0.113092 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003441 2 C 0.041834 3 C 0.041837 4 C -0.003430 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.038387 10 H 0.000000 11 C -0.038413 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.149286 2 C -0.068897 3 C -0.068855 4 C -0.149281 5 H 0.066580 6 H 0.078625 7 H 0.066574 8 H 0.078633 9 C -0.170446 10 H 0.100667 11 C -0.170516 12 H 0.100672 13 H 0.084473 14 H 0.084474 15 H 0.058331 16 H 0.058331 Sum of APT charges= 0.00008 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004082 2 C 0.073908 3 C 0.073949 4 C -0.004073 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.069779 10 H 0.000000 11 C -0.069844 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018694973 0.007232786 -0.007544753 2 6 0.018629939 -0.007308674 0.007572894 3 6 0.018792069 0.007164410 0.007408710 4 6 -0.018672859 -0.007238103 -0.007546517 5 1 0.000008280 -0.000015754 -0.000007533 6 1 -0.000009069 -0.000008999 0.000009079 7 1 0.000008775 0.000014511 -0.000002304 8 1 -0.000016176 0.000010020 0.000011170 9 6 0.000022853 -0.000034066 0.000015642 10 1 0.000011835 -0.000001419 -0.000027710 11 6 -0.000145515 0.000201402 0.000157583 12 1 0.000001351 0.000008817 -0.000018420 13 1 0.000007902 0.000000831 0.000002290 14 1 -0.000001808 -0.000020312 0.000007033 15 1 0.000024360 0.000000037 -0.000007115 16 1 0.000033037 -0.000005485 -0.000030051 ------------------------------------------------------------------- Cartesian Forces: Max 0.018792069 RMS 0.006181370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021134846 RMS 0.003190700 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01832 0.00176 0.00952 0.01261 0.01801 Eigenvalues --- 0.01837 0.02070 0.02377 0.02573 0.02596 Eigenvalues --- 0.02818 0.03459 0.03553 0.04288 0.04733 Eigenvalues --- 0.04859 0.05057 0.05215 0.05247 0.05360 Eigenvalues --- 0.06393 0.06421 0.08561 0.09717 0.11586 Eigenvalues --- 0.11721 0.12071 0.15454 0.34679 0.34685 Eigenvalues --- 0.34751 0.34773 0.35364 0.36033 0.36861 Eigenvalues --- 0.37161 0.37255 0.37542 0.48706 0.66492 Eigenvalues --- 0.66720 0.755151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.50657 -0.08463 -0.00295 -0.00385 -0.06947 R6 R7 R8 R9 R10 1 -0.00188 -0.00568 0.50671 -0.06955 -0.00187 R11 R12 R13 R14 R15 1 -0.00567 -0.00295 -0.00386 0.00278 0.08280 R16 A1 A2 A3 A4 1 0.00278 -0.01012 -0.11363 -0.09180 0.03212 A5 A6 A7 A8 A9 1 0.03956 -0.01356 -0.04636 0.00187 -0.14475 A10 A11 A12 A13 A14 1 0.02478 0.02351 0.00187 -0.04632 0.00190 A15 A16 A17 A18 A19 1 -0.14485 0.02481 0.02353 0.00185 -0.01022 A20 A21 A22 A23 A24 1 0.03214 0.03957 -0.11363 -0.09179 -0.01358 A25 A26 A27 A28 A29 1 0.00851 0.03961 -0.04109 0.03964 0.00850 A30 D1 D2 D3 D4 1 -0.04110 0.01498 0.00395 0.02833 0.00362 D5 D6 D7 D8 D9 1 -0.00741 0.01697 0.00996 -0.00107 0.02331 D10 D11 D12 D13 D14 1 0.00005 -0.13485 0.10418 0.13490 0.00000 D15 D16 D17 D18 D19 1 0.23903 -0.10404 -0.23894 0.00009 -0.01367 D20 D21 D22 D23 D24 1 0.02971 -0.03430 0.00908 0.18556 0.22894 D25 D26 D27 D28 D29 1 -0.01503 -0.00367 -0.00999 -0.00395 0.00741 D30 D31 D32 D33 D34 1 0.00109 -0.02838 -0.01702 -0.02335 -0.02968 D35 D36 D37 D38 D39 1 0.01372 -0.00912 0.03428 -0.22901 -0.18561 D40 D41 D42 D43 1 -0.00003 -0.04662 0.04654 -0.00005 RFO step: Lambda0=1.441411322D-02 Lambda=-4.88564727D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.02034646 RMS(Int)= 0.00087677 Iteration 2 RMS(Cart)= 0.00068651 RMS(Int)= 0.00051311 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00051311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.02113 0.00000 -0.09378 -0.09387 4.06353 R2 2.56464 -0.00079 0.00000 0.02017 0.01993 2.58457 R3 2.07695 0.00002 0.00000 0.00064 0.00064 2.07759 R4 2.07789 0.00002 0.00000 0.00060 0.00060 2.07849 R5 2.56802 0.00051 0.00000 0.01781 0.01793 2.58595 R6 2.07609 0.00002 0.00000 0.00042 0.00042 2.07650 R7 2.07866 -0.00001 0.00000 0.00092 0.00092 2.07958 R8 4.15740 0.02113 0.00000 -0.09386 -0.09394 4.06346 R9 2.56845 0.00022 0.00000 0.01765 0.01777 2.58623 R10 2.07612 0.00000 0.00000 0.00040 0.00040 2.07652 R11 2.07868 -0.00004 0.00000 0.00091 0.00091 2.07959 R12 2.07696 0.00001 0.00000 0.00063 0.00063 2.07760 R13 2.07788 0.00002 0.00000 0.00061 0.00061 2.07849 R14 2.08298 0.00003 0.00000 -0.00053 -0.00053 2.08245 R15 2.68824 0.00095 0.00000 -0.02050 -0.02026 2.66798 R16 2.08297 0.00002 0.00000 -0.00053 -0.00053 2.08244 A1 1.91942 -0.00120 0.00000 0.00028 0.00016 1.91958 A2 1.50878 0.00053 0.00000 0.04705 0.04739 1.55617 A3 1.51057 0.00048 0.00000 0.03382 0.03412 1.54469 A4 2.11729 -0.00022 0.00000 -0.01159 -0.01270 2.10459 A5 2.11799 0.00030 0.00000 -0.01017 -0.01078 2.10721 A6 2.01358 -0.00001 0.00000 -0.00042 -0.00238 2.01120 A7 1.70338 0.00045 0.00000 0.01983 0.02006 1.72344 A8 1.77882 -0.00058 0.00000 -0.00998 -0.01005 1.76877 A9 1.45942 0.00022 0.00000 0.05685 0.05720 1.51662 A10 2.11074 0.00022 0.00000 -0.00696 -0.00720 2.10354 A11 2.13861 -0.00026 0.00000 -0.01071 -0.01257 2.12604 A12 2.00243 -0.00001 0.00000 -0.00016 -0.00069 2.00174 A13 1.70333 0.00049 0.00000 0.01983 0.02006 1.72339 A14 1.77887 -0.00059 0.00000 -0.01002 -0.01009 1.76878 A15 1.45952 0.00020 0.00000 0.05689 0.05724 1.51676 A16 2.11071 0.00020 0.00000 -0.00696 -0.00720 2.10351 A17 2.13864 -0.00025 0.00000 -0.01074 -0.01259 2.12605 A18 2.00239 0.00000 0.00000 -0.00013 -0.00066 2.00173 A19 1.91939 -0.00119 0.00000 0.00033 0.00021 1.91960 A20 2.11727 -0.00020 0.00000 -0.01159 -0.01271 2.10456 A21 2.11802 0.00028 0.00000 -0.01019 -0.01080 2.10722 A22 1.50894 0.00049 0.00000 0.04704 0.04737 1.55630 A23 1.51039 0.00051 0.00000 0.03386 0.03417 1.54455 A24 2.01359 -0.00001 0.00000 -0.00041 -0.00237 2.01121 A25 2.09878 -0.00033 0.00000 -0.00446 -0.00437 2.09441 A26 2.12808 0.00067 0.00000 -0.00912 -0.00940 2.11868 A27 2.04328 -0.00028 0.00000 0.01135 0.01145 2.05473 A28 2.12810 0.00069 0.00000 -0.00914 -0.00942 2.11868 A29 2.09877 -0.00035 0.00000 -0.00446 -0.00437 2.09441 A30 2.04325 -0.00027 0.00000 0.01136 0.01147 2.05472 D1 -0.90679 0.00052 0.00000 0.00082 0.00069 -0.90610 D2 -3.06982 0.00031 0.00000 0.00444 0.00460 -3.06523 D3 1.22381 0.00026 0.00000 -0.00599 -0.00546 1.21835 D4 1.22432 0.00031 0.00000 0.00677 0.00624 1.23056 D5 -0.93871 0.00009 0.00000 0.01038 0.01014 -0.92857 D6 -2.92827 0.00004 0.00000 -0.00005 0.00008 -2.92819 D7 -3.03935 0.00020 0.00000 -0.00152 -0.00144 -3.04079 D8 1.08080 -0.00001 0.00000 0.00209 0.00246 1.08326 D9 -0.90876 -0.00006 0.00000 -0.00834 -0.00759 -0.91635 D10 -0.00024 0.00003 0.00000 0.00001 0.00001 -0.00023 D11 1.71514 -0.00024 0.00000 0.05403 0.05374 1.76888 D12 -1.71778 0.00006 0.00000 -0.03812 -0.03804 -1.75582 D13 -1.71544 0.00027 0.00000 -0.05400 -0.05372 -1.76916 D14 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D15 2.85020 0.00030 0.00000 -0.09214 -0.09177 2.75843 D16 1.71754 -0.00004 0.00000 0.03806 0.03798 1.75552 D17 -2.85027 -0.00030 0.00000 0.09208 0.09171 -2.75856 D18 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D19 -1.90381 0.00040 0.00000 0.00245 0.00244 -1.90137 D20 1.05981 0.00082 0.00000 -0.01151 -0.01131 1.04850 D21 -0.00429 0.00008 0.00000 0.00137 0.00125 -0.00303 D22 2.95933 0.00050 0.00000 -0.01259 -0.01249 2.94684 D23 2.85652 -0.00012 0.00000 -0.07668 -0.07648 2.78005 D24 -0.46304 0.00030 0.00000 -0.09064 -0.09022 -0.55327 D25 0.90703 -0.00050 0.00000 -0.00078 -0.00065 0.90638 D26 -1.22412 -0.00029 0.00000 -0.00672 -0.00619 -1.23031 D27 3.03955 -0.00019 0.00000 0.00157 0.00149 3.04103 D28 3.07003 -0.00030 0.00000 -0.00441 -0.00457 3.06546 D29 0.93888 -0.00009 0.00000 -0.01035 -0.01011 0.92877 D30 -1.08064 0.00001 0.00000 -0.00206 -0.00243 -1.08307 D31 -1.22361 -0.00024 0.00000 0.00606 0.00552 -1.21809 D32 2.92842 -0.00004 0.00000 0.00012 -0.00001 2.92841 D33 0.90890 0.00007 0.00000 0.00841 0.00766 0.91656 D34 -1.05957 -0.00082 0.00000 0.01141 0.01120 -1.04836 D35 1.90391 -0.00040 0.00000 -0.00252 -0.00251 1.90140 D36 -2.95911 -0.00051 0.00000 0.01254 0.01244 -2.94667 D37 0.00436 -0.00008 0.00000 -0.00139 -0.00127 0.00309 D38 0.46337 -0.00029 0.00000 0.09058 0.09016 0.55353 D39 -2.85634 0.00013 0.00000 0.07665 0.07645 -2.77989 D40 -0.00024 0.00001 0.00000 0.00008 0.00008 -0.00016 D41 -2.96909 -0.00039 0.00000 0.01504 0.01497 -2.95412 D42 2.96875 0.00040 0.00000 -0.01491 -0.01484 2.95391 D43 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 Item Value Threshold Converged? Maximum Force 0.021135 0.000450 NO RMS Force 0.003191 0.000300 NO Maximum Displacement 0.065360 0.001800 NO RMS Displacement 0.020441 0.001200 NO Predicted change in Energy= 3.710187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466634 -0.684171 -0.245146 2 6 0 0.406628 -1.418620 0.513396 3 6 0 0.405918 1.418867 0.513379 4 6 0 -1.466872 0.683524 -0.245351 5 1 0 -1.290964 -1.243663 -1.175100 6 1 0 -1.976451 -1.246243 0.551047 7 1 0 -1.291342 1.242777 -1.175481 8 1 0 -1.976937 1.245665 0.550630 9 6 0 1.251565 -0.705675 -0.293067 10 1 0 1.819401 -1.218283 -1.086264 11 6 0 1.251320 0.706160 -0.293051 12 1 0 1.819024 1.218968 -1.086211 13 1 0 0.284477 2.502268 0.375676 14 1 0 0.285638 -2.502077 0.375816 15 1 0 0.087762 -1.041680 1.496894 16 1 0 0.087210 1.041912 1.496931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150328 0.000000 3 C 2.916261 2.837487 0.000000 4 C 1.367694 2.916283 2.150289 0.000000 5 H 1.099412 2.400718 3.580424 2.146957 0.000000 6 H 1.099892 2.389602 3.574900 2.148934 1.857278 7 H 2.146946 3.580285 2.400822 1.099416 2.486440 8 H 2.148938 3.575078 2.389432 1.099889 3.105714 9 C 2.718706 1.368426 2.424697 3.053203 2.744425 10 H 3.433771 2.143589 3.392839 3.888907 3.111737 11 C 3.053291 2.424572 1.368571 2.718705 3.323105 12 H 3.889071 3.392709 2.143716 3.433782 3.967931 13 H 3.688523 3.925207 1.098848 2.600141 4.349589 14 H 2.600160 1.098839 3.925200 3.688522 2.544527 15 H 2.361920 1.100467 2.668861 2.903211 3.013509 16 H 2.903209 2.669004 1.100474 2.362024 3.776634 6 7 8 9 10 6 H 0.000000 7 H 3.105719 0.000000 8 H 2.491908 1.857284 0.000000 9 C 3.380064 3.322875 3.865589 0.000000 10 H 4.134013 3.967556 4.812758 1.101983 0.000000 11 C 3.865603 2.744408 3.380016 1.411834 2.157633 12 H 4.812848 3.111738 4.133918 2.157623 2.437251 13 H 4.381083 2.544722 2.593001 3.416632 4.282027 14 H 2.593236 4.349404 4.381253 2.146504 2.477546 15 H 2.279791 3.776541 3.223406 2.161319 3.114878 16 H 3.223204 3.013724 2.279847 2.759325 3.844718 11 12 13 14 15 11 C 0.000000 12 H 1.101981 0.000000 13 H 2.146622 2.477661 0.000000 14 H 3.416534 4.281935 5.004345 0.000000 15 H 2.759115 3.844506 3.722284 1.851683 0.000000 16 H 2.161461 3.114988 1.851693 3.722382 2.083592 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 -1.468715 -0.684029 -0.251690 2 6 0 0.401369 -1.418672 0.514467 3 6 0 0.400930 1.418815 0.514505 4 6 0 -1.468822 0.683666 -0.251869 5 1 0 -1.289309 -1.243520 -1.180932 6 1 0 -1.981828 -1.246068 0.542407 7 1 0 -1.289448 1.242921 -1.181263 8 1 0 -1.982074 1.245840 0.542038 9 6 0 1.249654 -0.705792 -0.288530 10 1 0 1.820670 -1.218439 -1.079416 11 6 0 1.249545 0.706043 -0.288487 12 1 0 1.820525 1.218812 -1.079316 13 1 0 0.280155 2.502230 0.376329 14 1 0 0.280837 -2.502115 0.376373 15 1 0 0.078532 -1.041721 1.496665 16 1 0 0.078179 1.041871 1.496741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3609448 3.8402498 2.4439734 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 125.0091679454 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= 0.693D+00 DiagD=T ESCF= 8.791395 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.421660 Diff=-0.537D+01 RMSDP= 0.594D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.056538 Diff=-0.365D+00 RMSDP= 0.268D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.005910 Diff=-0.506D-01 RMSDP= 0.547D-03. It= 5 PL= 0.628D-03 DiagD=F ESCF= 3.017581 Diff= 0.117D-01 RMSDP= 0.378D-03. It= 6 PL= 0.286D-03 DiagD=F ESCF= 3.016848 Diff=-0.733D-03 RMSDP= 0.500D-03. It= 7 PL= 0.547D-04 DiagD=F ESCF= 3.015926 Diff=-0.922D-03 RMSDP= 0.136D-03. It= 8 PL= 0.349D-04 DiagD=F ESCF= 3.016165 Diff= 0.239D-03 RMSDP= 0.101D-03. 3-point extrapolation. It= 9 PL= 0.245D-04 DiagD=F ESCF= 3.016115 Diff=-0.507D-04 RMSDP= 0.225D-03. It= 10 PL= 0.946D-04 DiagD=F ESCF= 3.016084 Diff=-0.313D-04 RMSDP= 0.124D-03. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.016143 Diff= 0.593D-04 RMSDP= 0.902D-04. It= 12 PL= 0.215D-04 DiagD=F ESCF= 3.016103 Diff=-0.403D-04 RMSDP= 0.223D-03. It= 13 PL= 0.586D-05 DiagD=F ESCF= 3.015956 Diff=-0.147D-03 RMSDP= 0.692D-05. 4-point extrapolation. It= 14 PL= 0.415D-05 DiagD=F ESCF= 3.016055 Diff= 0.992D-04 RMSDP= 0.580D-05. It= 15 PL= 0.197D-05 DiagD=F ESCF= 3.016058 Diff= 0.272D-05 RMSDP= 0.732D-05. It= 16 PL= 0.137D-05 DiagD=F ESCF= 3.016055 Diff=-0.304D-05 RMSDP= 0.274D-05. It= 17 PL= 0.914D-06 DiagD=F ESCF= 3.016055 Diff= 0.576D-08 RMSDP= 0.203D-05. 3-point extrapolation. It= 18 PL= 0.622D-06 DiagD=F ESCF= 3.016055 Diff=-0.204D-07 RMSDP= 0.488D-05. It= 19 PL= 0.237D-05 DiagD=F ESCF= 3.016055 Diff=-0.103D-07 RMSDP= 0.243D-05. It= 20 PL= 0.721D-06 DiagD=F ESCF= 3.016055 Diff= 0.200D-07 RMSDP= 0.177D-05. It= 21 PL= 0.488D-06 DiagD=F ESCF= 3.016055 Diff=-0.155D-07 RMSDP= 0.437D-05. It= 22 PL= 0.913D-07 DiagD=F ESCF= 3.016055 Diff=-0.562D-07 RMSDP= 0.140D-06. 4-point extrapolation. It= 23 PL= 0.289D-07 DiagD=F ESCF= 3.016055 Diff= 0.380D-07 RMSDP= 0.117D-06. It= 24 PL= 0.226D-07 DiagD=F ESCF= 3.016055 Diff= 0.105D-08 RMSDP= 0.162D-06. It= 25 PL= 0.259D-07 DiagD=F ESCF= 3.016055 Diff=-0.119D-08 RMSDP= 0.489D-07. Energy= 0.110840144533 NIter= 26. Dipole moment= -0.196803 0.000016 0.051965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011339661 0.001797994 -0.004499833 2 6 0.010204182 -0.005549979 0.005752751 3 6 0.010307414 0.005464000 0.005652634 4 6 -0.011332052 -0.001801293 -0.004500753 5 1 0.000497739 -0.000229165 0.000045975 6 1 0.000272161 -0.000086684 0.000318441 7 1 0.000498123 0.000229616 0.000049423 8 1 0.000267710 0.000087535 0.000319653 9 6 0.000728870 0.002531937 -0.001502889 10 1 0.000149529 0.000097060 0.000005514 11 6 0.000625141 -0.002433651 -0.001420448 12 1 0.000142975 -0.000092562 0.000010811 13 1 0.000074742 0.000092412 0.000024699 14 1 0.000068880 -0.000103311 0.000026116 15 1 -0.000584183 0.000121793 -0.000134086 16 1 -0.000581571 -0.000125701 -0.000148008 ------------------------------------------------------------------- Cartesian Forces: Max 0.011339661 RMS 0.003706419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011929194 RMS 0.001862001 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03531 0.00176 0.00952 0.01276 0.01800 Eigenvalues --- 0.01835 0.02070 0.02376 0.02571 0.02596 Eigenvalues --- 0.02830 0.03472 0.03550 0.04286 0.04780 Eigenvalues --- 0.04856 0.05054 0.05210 0.05246 0.05361 Eigenvalues --- 0.06394 0.06419 0.08812 0.09707 0.11581 Eigenvalues --- 0.11719 0.12078 0.15452 0.34679 0.34684 Eigenvalues --- 0.34751 0.34773 0.35362 0.36033 0.36859 Eigenvalues --- 0.37159 0.37255 0.37542 0.48474 0.66483 Eigenvalues --- 0.66714 0.752971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.52750 -0.09922 -0.00335 -0.00450 -0.08265 R6 R7 R8 R9 R10 1 -0.00194 -0.00608 0.52763 -0.08270 -0.00194 R11 R12 R13 R14 R15 1 -0.00608 -0.00336 -0.00450 0.00265 0.09654 R16 A1 A2 A3 A4 1 0.00265 -0.01037 -0.10653 -0.09255 0.03592 A5 A6 A7 A8 A9 1 0.04545 -0.00716 -0.04170 -0.00814 -0.13607 A10 A11 A12 A13 A14 1 0.02873 0.02956 0.00448 -0.04170 -0.00812 A15 A16 A17 A18 A19 1 -0.13613 0.02873 0.02958 0.00448 -0.01039 A20 A21 A22 A23 A24 1 0.03594 0.04546 -0.10653 -0.09258 -0.00716 A25 A26 A27 A28 A29 1 0.00994 0.03887 -0.04306 0.03890 0.00993 A30 D1 D2 D3 D4 1 -0.04308 0.01612 0.00235 0.02468 0.00798 D5 D6 D7 D8 D9 1 -0.00578 0.01655 0.00727 -0.00649 0.01584 D10 D11 D12 D13 D14 1 0.00002 -0.12369 0.10170 0.12373 0.00002 D15 D16 D17 D18 D19 1 0.22541 -0.10161 -0.22532 0.00007 -0.00491 D20 D21 D22 D23 D24 1 0.02586 -0.03254 -0.00177 0.17791 0.20868 D25 D26 D27 D28 D29 1 -0.01613 -0.00799 -0.00728 -0.00235 0.00579 D30 D31 D32 D33 D34 1 0.00650 -0.02470 -0.01657 -0.01585 -0.02581 D35 D36 D37 D38 D39 1 0.00496 0.00178 0.03255 -0.20869 -0.17792 D40 D41 D42 D43 1 -0.00002 -0.03548 0.03544 -0.00002 RFO step: Lambda0=4.230221955D-03 Lambda=-1.16944364D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.01847278 RMS(Int)= 0.00080378 Iteration 2 RMS(Cart)= 0.00062849 RMS(Int)= 0.00049028 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00049028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06353 0.01193 0.00000 -0.10382 -0.10390 3.95964 R2 2.58457 0.00222 0.00000 0.02942 0.02922 2.61379 R3 2.07759 0.00016 0.00000 0.00073 0.00073 2.07831 R4 2.07849 0.00015 0.00000 0.00098 0.00098 2.07947 R5 2.58595 0.00238 0.00000 0.02584 0.02594 2.61190 R6 2.07650 0.00009 0.00000 0.00048 0.00048 2.07699 R7 2.07958 0.00009 0.00000 0.00104 0.00104 2.08062 R8 4.06346 0.01193 0.00000 -0.10388 -0.10395 3.95950 R9 2.58623 0.00221 0.00000 0.02564 0.02575 2.61197 R10 2.07652 0.00008 0.00000 0.00047 0.00047 2.07699 R11 2.07959 0.00008 0.00000 0.00103 0.00103 2.08063 R12 2.07760 0.00015 0.00000 0.00072 0.00072 2.07832 R13 2.07849 0.00015 0.00000 0.00099 0.00099 2.07948 R14 2.08245 0.00003 0.00000 -0.00045 -0.00045 2.08199 R15 2.66798 -0.00080 0.00000 -0.02978 -0.02958 2.63840 R16 2.08244 0.00002 0.00000 -0.00045 -0.00045 2.08199 A1 1.91958 -0.00080 0.00000 0.00048 0.00040 1.91998 A2 1.55617 0.00008 0.00000 0.04358 0.04389 1.60006 A3 1.54469 0.00018 0.00000 0.03763 0.03795 1.58264 A4 2.10459 -0.00003 0.00000 -0.01271 -0.01373 2.09086 A5 2.10721 0.00029 0.00000 -0.01492 -0.01558 2.09163 A6 2.01120 -0.00005 0.00000 -0.00156 -0.00356 2.00764 A7 1.72344 0.00011 0.00000 0.01727 0.01744 1.74088 A8 1.76877 -0.00023 0.00000 -0.00028 -0.00026 1.76851 A9 1.51662 -0.00015 0.00000 0.05168 0.05197 1.56859 A10 2.10354 0.00018 0.00000 -0.01052 -0.01087 2.09267 A11 2.12604 -0.00009 0.00000 -0.01229 -0.01385 2.11219 A12 2.00174 -0.00001 0.00000 -0.00043 -0.00124 2.00049 A13 1.72339 0.00014 0.00000 0.01732 0.01749 1.74088 A14 1.76878 -0.00024 0.00000 -0.00031 -0.00029 1.76849 A15 1.51676 -0.00016 0.00000 0.05164 0.05193 1.56869 A16 2.10351 0.00017 0.00000 -0.01050 -0.01085 2.09266 A17 2.12605 -0.00008 0.00000 -0.01232 -0.01387 2.11218 A18 2.00173 -0.00001 0.00000 -0.00042 -0.00123 2.00050 A19 1.91960 -0.00080 0.00000 0.00046 0.00038 1.91998 A20 2.10456 -0.00002 0.00000 -0.01270 -0.01372 2.09084 A21 2.10722 0.00028 0.00000 -0.01493 -0.01559 2.09162 A22 1.55630 0.00006 0.00000 0.04351 0.04382 1.60012 A23 1.54455 0.00020 0.00000 0.03777 0.03808 1.58264 A24 2.01121 -0.00005 0.00000 -0.00157 -0.00358 2.00764 A25 2.09441 -0.00016 0.00000 -0.00615 -0.00607 2.08834 A26 2.11868 0.00060 0.00000 -0.00792 -0.00810 2.11058 A27 2.05473 -0.00035 0.00000 0.01383 0.01394 2.06867 A28 2.11868 0.00061 0.00000 -0.00794 -0.00812 2.11056 A29 2.09441 -0.00017 0.00000 -0.00615 -0.00606 2.08834 A30 2.05472 -0.00035 0.00000 0.01385 0.01396 2.06868 D1 -0.90610 0.00040 0.00000 0.00099 0.00093 -0.90516 D2 -3.06523 0.00024 0.00000 0.00638 0.00659 -3.05864 D3 1.21835 0.00029 0.00000 -0.00330 -0.00293 1.21541 D4 1.23056 0.00023 0.00000 0.00566 0.00519 1.23575 D5 -0.92857 0.00007 0.00000 0.01105 0.01085 -0.91773 D6 -2.92819 0.00012 0.00000 0.00138 0.00133 -2.92686 D7 -3.04079 0.00018 0.00000 0.00147 0.00161 -3.03918 D8 1.08326 0.00001 0.00000 0.00686 0.00727 1.09053 D9 -0.91635 0.00007 0.00000 -0.00281 -0.00225 -0.91860 D10 -0.00023 0.00002 0.00000 0.00012 0.00012 -0.00011 D11 1.76888 -0.00046 0.00000 0.04905 0.04876 1.81764 D12 -1.75582 0.00017 0.00000 -0.04055 -0.04039 -1.79620 D13 -1.76916 0.00047 0.00000 -0.04891 -0.04862 -1.81778 D14 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D15 2.75843 0.00063 0.00000 -0.08958 -0.08913 2.66930 D16 1.75552 -0.00016 0.00000 0.04064 0.04047 1.79599 D17 -2.75856 -0.00063 0.00000 0.08957 0.08911 -2.66945 D18 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00010 D19 -1.90137 0.00009 0.00000 -0.01017 -0.01018 -1.91155 D20 1.04850 0.00061 0.00000 -0.01019 -0.01007 1.03843 D21 -0.00303 -0.00004 0.00000 -0.00266 -0.00282 -0.00585 D22 2.94684 0.00047 0.00000 -0.00269 -0.00272 2.94412 D23 2.78005 0.00022 0.00000 -0.08031 -0.08004 2.70000 D24 -0.55327 0.00073 0.00000 -0.08034 -0.07994 -0.63320 D25 0.90638 -0.00039 0.00000 -0.00110 -0.00105 0.90533 D26 -1.23031 -0.00022 0.00000 -0.00575 -0.00529 -1.23559 D27 3.04103 -0.00017 0.00000 -0.00155 -0.00169 3.03934 D28 3.06546 -0.00024 0.00000 -0.00647 -0.00668 3.05878 D29 0.92877 -0.00007 0.00000 -0.01112 -0.01092 0.91786 D30 -1.08307 -0.00001 0.00000 -0.00692 -0.00732 -1.09040 D31 -1.21809 -0.00028 0.00000 0.00321 0.00284 -1.21525 D32 2.92841 -0.00011 0.00000 -0.00144 -0.00139 2.92701 D33 0.91656 -0.00006 0.00000 0.00276 0.00220 0.91876 D34 -1.04836 -0.00061 0.00000 0.01005 0.00993 -1.03844 D35 1.90140 -0.00009 0.00000 0.01009 0.01010 1.91149 D36 -2.94667 -0.00047 0.00000 0.00255 0.00257 -2.94410 D37 0.00309 0.00004 0.00000 0.00259 0.00275 0.00583 D38 0.55353 -0.00073 0.00000 0.08018 0.07977 0.63330 D39 -2.77989 -0.00021 0.00000 0.08022 0.07995 -2.69995 D40 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00004 D41 -2.95412 -0.00052 0.00000 0.00213 0.00203 -2.95209 D42 2.95391 0.00052 0.00000 -0.00196 -0.00186 2.95204 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.011929 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.051335 0.001800 NO RMS Displacement 0.018571 0.001200 NO Predicted change in Energy= 1.658736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440735 -0.691876 -0.235114 2 6 0 0.383760 -1.408350 0.505407 3 6 0 0.383100 1.408551 0.505293 4 6 0 -1.440991 0.691280 -0.235255 5 1 0 -1.308709 -1.238473 -1.180287 6 1 0 -1.988107 -1.239464 0.546829 7 1 0 -1.309132 1.237717 -1.180546 8 1 0 -1.988650 1.238821 0.546521 9 6 0 1.256942 -0.697839 -0.296516 10 1 0 1.833976 -1.223894 -1.073779 11 6 0 1.256649 0.698345 -0.296569 12 1 0 1.833457 1.224590 -1.073869 13 1 0 0.263921 2.491553 0.360669 14 1 0 0.265048 -2.491415 0.360888 15 1 0 0.114839 -1.047488 1.510246 16 1 0 0.114375 1.047671 1.510179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.095349 0.000000 3 C 2.878605 2.816901 0.000000 4 C 1.383156 2.878670 2.095280 0.000000 5 H 1.099796 2.394760 3.565127 2.152796 0.000000 6 H 1.100410 2.378233 3.554762 2.153779 1.855939 7 H 2.152787 3.565108 2.394762 1.099798 2.476190 8 H 2.153777 3.554931 2.378172 1.100411 3.095347 9 C 2.698383 1.382155 2.417308 3.035169 2.766930 10 H 3.422007 2.151971 3.395331 3.885411 3.144523 11 C 3.035189 2.417284 1.382195 2.698346 3.333659 12 H 3.885446 3.395306 2.152006 3.421945 3.993897 13 H 3.659922 3.904427 1.099096 2.550065 4.331374 14 H 2.550148 1.099094 3.904423 3.659987 2.534126 15 H 2.364858 1.101019 2.667213 2.913880 3.049907 16 H 2.913836 2.667241 1.101020 2.364893 3.806603 6 7 8 9 10 6 H 0.000000 7 H 3.095361 0.000000 8 H 2.478286 1.855938 0.000000 9 C 3.396312 3.333560 3.872367 0.000000 10 H 4.151497 3.993752 4.827298 1.101744 0.000000 11 C 3.872320 2.766870 3.396304 1.396184 2.152292 12 H 4.827274 3.144427 4.151430 2.152296 2.448483 13 H 4.361969 2.534155 2.584173 3.404438 4.281034 14 H 2.584311 4.331338 4.362141 2.152429 2.475159 15 H 2.321079 3.806602 3.252790 2.165882 3.108655 16 H 3.252608 3.049999 2.321182 2.759784 3.846280 11 12 13 14 15 11 C 0.000000 12 H 1.101742 0.000000 13 H 2.152456 2.475184 0.000000 14 H 3.404422 4.281019 4.982968 0.000000 15 H 2.759755 3.846250 3.724052 1.851624 0.000000 16 H 2.165908 3.108673 1.851630 3.724070 2.095159 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 -1.442761 -0.691848 -0.252202 2 6 0 0.372974 -1.408391 0.509481 3 6 0 0.372354 1.408510 0.509521 4 6 0 -1.442996 0.691308 -0.252266 5 1 0 -1.299741 -1.238392 -1.195804 6 1 0 -1.999212 -1.239473 0.523280 7 1 0 -1.300127 1.237798 -1.195925 8 1 0 -1.999717 1.238813 0.523109 9 6 0 1.255449 -0.697846 -0.282175 10 1 0 1.841490 -1.223865 -1.052695 11 6 0 1.255175 0.698338 -0.282151 12 1 0 1.841007 1.224619 -1.052648 13 1 0 0.254883 2.491522 0.363582 14 1 0 0.255939 -2.491445 0.363526 15 1 0 0.092371 -1.047583 1.511140 16 1 0 0.091937 1.047576 1.511189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001619 3.8962393 2.4739148 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 125.2950046511 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= 8.867100 Diff= 0.453D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 3.461159 Diff=-0.541D+01 RMSDP= 0.611D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.085568 Diff=-0.376D+00 RMSDP= 0.307D-02. It= 4 PL= 0.152D-02 DiagD=F ESCF= 3.025476 Diff=-0.601D-01 RMSDP= 0.905D-03. It= 5 PL= 0.674D-03 DiagD=F ESCF= 3.036403 Diff= 0.109D-01 RMSDP= 0.671D-03. 3-point extrapolation. It= 6 PL= 0.334D-03 DiagD=F ESCF= 3.034134 Diff=-0.227D-02 RMSDP= 0.958D-03. It= 7 PL= 0.107D-02 DiagD=F ESCF= 3.026679 Diff=-0.746D-02 RMSDP= 0.106D-02. It= 8 PL= 0.508D-03 DiagD=F ESCF= 3.038469 Diff= 0.118D-01 RMSDP= 0.791D-03. It= 9 PL= 0.272D-03 DiagD=F ESCF= 3.035339 Diff=-0.313D-02 RMSDP= 0.125D-02. 3-point extrapolation. It= 10 PL= 0.106D-03 DiagD=F ESCF= 3.029896 Diff=-0.544D-02 RMSDP= 0.297D-03. It= 11 PL= 0.116D-03 DiagD=F ESCF= 3.032239 Diff= 0.234D-02 RMSDP= 0.204D-03. It= 12 PL= 0.652D-04 DiagD=F ESCF= 3.031418 Diff=-0.821D-03 RMSDP= 0.338D-03. It= 13 PL= 0.308D-04 DiagD=F ESCF= 3.031025 Diff=-0.393D-03 RMSDP= 0.734D-04. 4-point extrapolation. It= 14 PL= 0.253D-04 DiagD=F ESCF= 3.031172 Diff= 0.147D-03 RMSDP= 0.561D-04. It= 15 PL= 0.277D-04 DiagD=F ESCF= 3.031173 Diff= 0.598D-06 RMSDP= 0.518D-03. It= 16 PL= 0.408D-04 DiagD=F ESCF= 3.030486 Diff=-0.687D-03 RMSDP= 0.895D-04. It= 17 PL= 0.271D-04 DiagD=F ESCF= 3.031188 Diff= 0.702D-03 RMSDP= 0.669D-04. 3-point extrapolation. It= 18 PL= 0.219D-04 DiagD=F ESCF= 3.031166 Diff=-0.223D-04 RMSDP= 0.186D-03. It= 19 PL= 0.913D-04 DiagD=F ESCF= 3.031157 Diff=-0.835D-05 RMSDP= 0.763D-04. It= 20 PL= 0.241D-04 DiagD=F ESCF= 3.031174 Diff= 0.170D-04 RMSDP= 0.576D-04. It= 21 PL= 0.188D-04 DiagD=F ESCF= 3.031158 Diff=-0.165D-04 RMSDP= 0.174D-03. It= 22 PL= 0.126D-05 DiagD=F ESCF= 3.031071 Diff=-0.867D-04 RMSDP= 0.162D-05. It= 23 PL= 0.146D-05 DiagD=F ESCF= 3.031135 Diff= 0.642D-04 RMSDP= 0.154D-05. It= 24 PL= 0.856D-06 DiagD=F ESCF= 3.031135 Diff=-0.120D-07 RMSDP= 0.217D-05. It= 25 PL= 0.282D-06 DiagD=F ESCF= 3.031135 Diff=-0.172D-07 RMSDP= 0.615D-06. 4-point extrapolation. It= 26 PL= 0.234D-06 DiagD=F ESCF= 3.031135 Diff= 0.448D-08 RMSDP= 0.470D-06. It= 27 PL= 0.453D-06 DiagD=F ESCF= 3.031135 Diff=-0.479D-08 RMSDP= 0.205D-05. It= 28 PL= 0.172D-06 DiagD=F ESCF= 3.031135 Diff=-0.120D-07 RMSDP= 0.345D-06. It= 29 PL= 0.125D-06 DiagD=F ESCF= 3.031135 Diff= 0.150D-07 RMSDP= 0.258D-06. 3-point extrapolation. It= 30 PL= 0.875D-07 DiagD=F ESCF= 3.031135 Diff=-0.326D-09 RMSDP= 0.548D-06. It= 31 PL= 0.316D-06 DiagD=F ESCF= 3.031135 Diff=-0.232D-09 RMSDP= 0.314D-06. It= 32 PL= 0.104D-06 DiagD=F ESCF= 3.031135 Diff= 0.437D-09 RMSDP= 0.237D-06. It= 33 PL= 0.850D-07 DiagD=F ESCF= 3.031135 Diff=-0.279D-09 RMSDP= 0.533D-06. It= 34 PL= 0.378D-07 DiagD=F ESCF= 3.031135 Diff=-0.884D-09 RMSDP= 0.520D-07. Energy= 0.111394349720 NIter= 35. Dipole moment= -0.228796 -0.000027 0.042989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004815400 -0.009348668 0.002021221 2 6 -0.008501616 -0.001516254 0.001512675 3 6 -0.008474765 0.001492675 0.001487070 4 6 0.004811945 0.009350206 0.002020795 5 1 -0.000407125 -0.000061649 -0.000497207 6 1 -0.000805592 0.000029968 0.000023669 7 1 -0.000407566 0.000061720 -0.000497014 8 1 -0.000805045 -0.000030270 0.000024525 9 6 0.003526601 0.006795560 -0.004115467 10 1 0.000522050 0.000000084 0.000349580 11 6 0.003501918 -0.006772464 -0.004094055 12 1 0.000521150 0.000000885 0.000350750 13 1 0.000388620 0.000293911 0.000176963 14 1 0.000387104 -0.000295271 0.000176520 15 1 0.000464278 -0.000166025 0.000531388 16 1 0.000462642 0.000165593 0.000528587 ------------------------------------------------------------------- Cartesian Forces: Max 0.009350206 RMS 0.003346057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007935477 RMS 0.001492361 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.07938 0.00176 0.00952 0.01312 0.01806 Eigenvalues --- 0.01829 0.02069 0.02374 0.02568 0.02595 Eigenvalues --- 0.02828 0.03490 0.03540 0.04282 0.04845 Eigenvalues --- 0.04849 0.05043 0.05196 0.05240 0.05366 Eigenvalues --- 0.06395 0.06413 0.09445 0.09675 0.11571 Eigenvalues --- 0.11718 0.12111 0.15448 0.34678 0.34684 Eigenvalues --- 0.34750 0.34773 0.35357 0.36032 0.36854 Eigenvalues --- 0.37152 0.37255 0.37541 0.47981 0.66458 Eigenvalues --- 0.66697 0.746581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.55514 -0.13193 -0.00436 -0.00568 -0.11073 R6 R7 R8 R9 R10 1 -0.00183 -0.00699 0.55523 -0.11073 -0.00183 R11 R12 R13 R14 R15 1 -0.00699 -0.00437 -0.00568 0.00247 0.12083 R16 A1 A2 A3 A4 1 0.00247 -0.01132 -0.09337 -0.08834 0.03771 A5 A6 A7 A8 A9 1 0.05038 -0.00391 -0.03416 -0.01985 -0.11927 A10 A11 A12 A13 A14 1 0.03174 0.03385 0.00548 -0.03416 -0.01985 A15 A16 A17 A18 A19 1 -0.11926 0.03174 0.03385 0.00548 -0.01136 A20 A21 A22 A23 A24 1 0.03772 0.05040 -0.09335 -0.08837 -0.00391 A25 A26 A27 A28 A29 1 0.01150 0.03493 -0.04337 0.03494 0.01150 A30 D1 D2 D3 D4 1 -0.04338 0.01502 -0.00031 0.02216 0.01123 D5 D6 D7 D8 D9 1 -0.00410 0.01838 0.00147 -0.01386 0.00862 D10 D11 D12 D13 D14 1 -0.00001 -0.10616 0.09339 0.10615 0.00000 D15 D16 D17 D18 D19 1 0.19956 -0.09336 -0.19951 0.00004 0.00871 D20 D21 D22 D23 D24 1 0.02257 -0.02614 -0.01227 0.16398 0.17785 D25 D26 D27 D28 D29 1 -0.01500 -0.01122 -0.00146 0.00033 0.00411 D30 D31 D32 D33 D34 1 0.01387 -0.02215 -0.01837 -0.00861 -0.02251 D35 D36 D37 D38 D39 1 -0.00867 0.01233 0.02617 -0.17777 -0.16393 D40 D41 D42 D43 1 -0.00004 -0.01950 0.01945 -0.00002 RFO step: Lambda0=8.722029884D-04 Lambda=-3.19996605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00910333 RMS(Int)= 0.00010658 Iteration 2 RMS(Cart)= 0.00008981 RMS(Int)= 0.00005882 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95964 -0.00418 0.00000 0.05032 0.05031 4.00994 R2 2.61379 0.00794 0.00000 -0.00185 -0.00189 2.61190 R3 2.07831 0.00041 0.00000 -0.00027 -0.00027 2.07805 R4 2.07947 0.00040 0.00000 -0.00029 -0.00029 2.07919 R5 2.61190 0.00650 0.00000 -0.00189 -0.00187 2.61002 R6 2.07699 0.00023 0.00000 -0.00032 -0.00032 2.07666 R7 2.08062 0.00032 0.00000 -0.00047 -0.00047 2.08016 R8 3.95950 -0.00418 0.00000 0.05038 0.05036 4.00987 R9 2.61197 0.00646 0.00000 -0.00195 -0.00193 2.61004 R10 2.07699 0.00022 0.00000 -0.00032 -0.00032 2.07667 R11 2.08063 0.00032 0.00000 -0.00047 -0.00047 2.08016 R12 2.07832 0.00041 0.00000 -0.00027 -0.00027 2.07805 R13 2.07948 0.00040 0.00000 -0.00029 -0.00029 2.07919 R14 2.08199 0.00003 0.00000 0.00027 0.00027 2.08226 R15 2.63840 -0.00337 0.00000 0.00303 0.00306 2.64147 R16 2.08199 0.00003 0.00000 0.00027 0.00027 2.08226 A1 1.91998 -0.00013 0.00000 -0.00083 -0.00084 1.91914 A2 1.60006 0.00025 0.00000 -0.01640 -0.01637 1.58369 A3 1.58264 0.00043 0.00000 -0.00867 -0.00864 1.57400 A4 2.09086 -0.00016 0.00000 0.00454 0.00441 2.09527 A5 2.09163 -0.00013 0.00000 0.00282 0.00277 2.09440 A6 2.00764 0.00006 0.00000 0.00432 0.00413 2.01177 A7 1.74088 -0.00003 0.00000 -0.00746 -0.00743 1.73345 A8 1.76851 0.00034 0.00000 0.00780 0.00778 1.77629 A9 1.56859 0.00033 0.00000 -0.02109 -0.02104 1.54755 A10 2.09267 -0.00005 0.00000 0.00162 0.00161 2.09428 A11 2.11219 -0.00015 0.00000 0.00493 0.00470 2.11689 A12 2.00049 -0.00006 0.00000 0.00210 0.00209 2.00258 A13 1.74088 -0.00002 0.00000 -0.00745 -0.00742 1.73346 A14 1.76849 0.00034 0.00000 0.00783 0.00780 1.77629 A15 1.56869 0.00033 0.00000 -0.02116 -0.02111 1.54758 A16 2.09266 -0.00005 0.00000 0.00162 0.00162 2.09427 A17 2.11218 -0.00015 0.00000 0.00494 0.00471 2.11689 A18 2.00050 -0.00006 0.00000 0.00209 0.00208 2.00258 A19 1.91998 -0.00013 0.00000 -0.00082 -0.00084 1.91914 A20 2.09084 -0.00016 0.00000 0.00455 0.00442 2.09526 A21 2.09162 -0.00013 0.00000 0.00282 0.00277 2.09440 A22 1.60012 0.00025 0.00000 -0.01645 -0.01642 1.58370 A23 1.58264 0.00043 0.00000 -0.00865 -0.00862 1.57402 A24 2.00764 0.00006 0.00000 0.00432 0.00413 2.01177 A25 2.08834 0.00004 0.00000 -0.00018 -0.00020 2.08814 A26 2.11058 0.00018 0.00000 0.00566 0.00561 2.11619 A27 2.06867 -0.00016 0.00000 -0.00307 -0.00309 2.06558 A28 2.11056 0.00019 0.00000 0.00567 0.00562 2.11619 A29 2.08834 0.00003 0.00000 -0.00018 -0.00021 2.08814 A30 2.06868 -0.00016 0.00000 -0.00307 -0.00309 2.06559 D1 -0.90516 0.00014 0.00000 0.00173 0.00171 -0.90346 D2 -3.05864 0.00009 0.00000 0.00000 0.00001 -3.05864 D3 1.21541 0.00004 0.00000 0.00178 0.00186 1.21727 D4 1.23575 0.00004 0.00000 -0.00090 -0.00096 1.23479 D5 -0.91773 -0.00001 0.00000 -0.00264 -0.00266 -0.92039 D6 -2.92686 -0.00005 0.00000 -0.00086 -0.00081 -2.92767 D7 -3.03918 0.00012 0.00000 0.00265 0.00264 -3.03654 D8 1.09053 0.00007 0.00000 0.00091 0.00094 1.09147 D9 -0.91860 0.00003 0.00000 0.00269 0.00279 -0.91581 D10 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00002 D11 1.81764 0.00015 0.00000 -0.01891 -0.01895 1.79869 D12 -1.79620 -0.00039 0.00000 0.01010 0.01010 -1.78610 D13 -1.81778 -0.00015 0.00000 0.01902 0.01906 -1.79872 D14 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D15 2.66930 -0.00053 0.00000 0.02903 0.02908 2.69838 D16 1.79599 0.00039 0.00000 -0.00996 -0.00996 1.78603 D17 -2.66945 0.00054 0.00000 -0.02895 -0.02899 -2.69844 D18 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00005 D19 -1.91155 -0.00027 0.00000 -0.01045 -0.01045 -1.92200 D20 1.03843 0.00009 0.00000 0.00388 0.00392 1.04235 D21 -0.00585 0.00010 0.00000 -0.00535 -0.00536 -0.01121 D22 2.94412 0.00046 0.00000 0.00899 0.00901 2.95314 D23 2.70000 -0.00061 0.00000 0.01813 0.01815 2.71816 D24 -0.63320 -0.00025 0.00000 0.03246 0.03252 -0.60068 D25 0.90533 -0.00013 0.00000 -0.00186 -0.00184 0.90349 D26 -1.23559 -0.00004 0.00000 0.00079 0.00084 -1.23475 D27 3.03934 -0.00012 0.00000 -0.00277 -0.00276 3.03658 D28 3.05878 -0.00009 0.00000 -0.00011 -0.00011 3.05867 D29 0.91786 0.00001 0.00000 0.00254 0.00256 0.92042 D30 -1.09040 -0.00007 0.00000 -0.00101 -0.00104 -1.09143 D31 -1.21525 -0.00004 0.00000 -0.00190 -0.00199 -1.21723 D32 2.92701 0.00005 0.00000 0.00074 0.00069 2.92771 D33 0.91876 -0.00003 0.00000 -0.00281 -0.00291 0.91585 D34 -1.03844 -0.00009 0.00000 -0.00388 -0.00392 -1.04236 D35 1.91149 0.00027 0.00000 0.01049 0.01048 1.92198 D36 -2.94410 -0.00046 0.00000 -0.00902 -0.00905 -2.95315 D37 0.00583 -0.00010 0.00000 0.00534 0.00535 0.01118 D38 0.63330 0.00025 0.00000 -0.03253 -0.03259 0.60071 D39 -2.69995 0.00061 0.00000 -0.01817 -0.01819 -2.71814 D40 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D41 -2.95209 -0.00037 0.00000 -0.01447 -0.01449 -2.96657 D42 2.95204 0.00037 0.00000 0.01450 0.01452 2.96656 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007935 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.034238 0.001800 NO RMS Displacement 0.009107 0.001200 NO Predicted change in Energy= 2.803895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456476 -0.691387 -0.238308 2 6 0 0.393483 -1.415279 0.507607 3 6 0 0.392856 1.415502 0.507448 4 6 0 -1.456756 0.690769 -0.238400 5 1 0 -1.309072 -1.242081 -1.178653 6 1 0 -1.993228 -1.241578 0.548937 7 1 0 -1.309568 1.241391 -1.178822 8 1 0 -1.993771 1.240842 0.548749 9 6 0 1.255694 -0.698651 -0.299020 10 1 0 1.837870 -1.221790 -1.074616 11 6 0 1.255396 0.699155 -0.299099 12 1 0 1.837345 1.222461 -1.074749 13 1 0 0.282039 2.499726 0.366696 14 1 0 0.283115 -2.499564 0.366973 15 1 0 0.105635 -1.048429 1.504734 16 1 0 0.105179 1.048642 1.504620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121971 0.000000 3 C 2.900890 2.830781 0.000000 4 C 1.382155 2.900922 2.121931 0.000000 5 H 1.099654 2.402533 3.578022 2.154482 0.000000 6 H 1.100258 2.393381 3.571441 2.154452 1.858127 7 H 2.154478 3.578033 2.402512 1.099655 2.483471 8 H 2.154449 3.571506 2.393367 1.100259 3.101231 9 C 2.712860 1.381164 2.421677 3.048204 2.765338 10 H 3.439979 2.151075 3.397984 3.900217 3.148727 11 C 3.048204 2.421673 1.381175 2.712843 3.334442 12 H 3.900219 3.397979 2.151084 3.439953 3.998088 13 H 3.683975 3.919125 1.098924 2.581061 4.349811 14 H 2.581094 1.098923 3.919122 3.683999 2.550545 15 H 2.367671 1.100771 2.673580 2.916229 3.039648 16 H 2.916208 2.673586 1.100772 2.367664 3.800983 6 7 8 9 10 6 H 0.000000 7 H 3.101238 0.000000 8 H 2.482420 1.858127 0.000000 9 C 3.401367 3.334424 3.878063 0.000000 10 H 4.160965 3.998059 4.835426 1.101885 0.000000 11 C 3.878036 2.765315 3.401376 1.397805 2.151913 12 H 4.835404 3.148690 4.160954 2.151916 2.444250 13 H 4.382626 2.550538 2.607152 3.408930 4.283418 14 H 2.607178 4.349812 4.382680 2.152382 2.475510 15 H 2.314321 3.800993 3.249950 2.167605 3.111871 16 H 3.249885 3.039658 2.314352 2.762216 3.848316 11 12 13 14 15 11 C 0.000000 12 H 1.101884 0.000000 13 H 2.152386 2.475511 0.000000 14 H 3.408927 4.283417 4.999290 0.000000 15 H 2.762211 3.848311 3.730369 1.852510 0.000000 16 H 2.167612 3.111874 1.852511 3.730371 2.097071 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 -1.457488 -0.691208 -0.251790 2 6 0 0.385155 -1.415362 0.511773 3 6 0 0.384858 1.415419 0.511784 4 6 0 -1.457606 0.690948 -0.251798 5 1 0 -1.301144 -1.241861 -1.190713 6 1 0 -2.001822 -1.241384 0.530242 7 1 0 -1.301349 1.241610 -1.190732 8 1 0 -2.002076 1.241035 0.530203 9 6 0 1.255139 -0.698784 -0.286511 10 1 0 1.844659 -1.221944 -1.056525 11 6 0 1.255003 0.699021 -0.286505 12 1 0 1.844420 1.222307 -1.056511 13 1 0 0.275520 2.499666 0.370045 14 1 0 0.276014 -2.499625 0.370020 15 1 0 0.087808 -1.048539 1.506119 16 1 0 0.087597 1.048532 1.506132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743379 3.8546552 2.4512174 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 124.9757012094 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= 8.823726 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.438560 Diff=-0.539D+01 RMSDP= 0.590D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.076614 Diff=-0.362D+00 RMSDP= 0.262D-02. It= 4 PL= 0.130D-02 DiagD=F ESCF= 3.027595 Diff=-0.490D-01 RMSDP= 0.529D-03. It= 5 PL= 0.535D-03 DiagD=F ESCF= 3.039075 Diff= 0.115D-01 RMSDP= 0.379D-03. 3-point extrapolation. It= 6 PL= 0.247D-03 DiagD=F ESCF= 3.038347 Diff=-0.728D-03 RMSDP= 0.515D-03. It= 7 PL= 0.931D-03 DiagD=F ESCF= 3.035228 Diff=-0.312D-02 RMSDP= 0.637D-03. It= 8 PL= 0.411D-03 DiagD=F ESCF= 3.040013 Diff= 0.479D-02 RMSDP= 0.473D-03. It= 9 PL= 0.250D-03 DiagD=F ESCF= 3.038897 Diff=-0.112D-02 RMSDP= 0.715D-03. 3-point extrapolation. It= 10 PL= 0.879D-04 DiagD=F ESCF= 3.037091 Diff=-0.181D-02 RMSDP= 0.183D-03. It= 11 PL= 0.801D-04 DiagD=F ESCF= 3.037808 Diff= 0.717D-03 RMSDP= 0.123D-03. It= 12 PL= 0.360D-04 DiagD=F ESCF= 3.037528 Diff=-0.280D-03 RMSDP= 0.174D-03. It= 13 PL= 0.187D-04 DiagD=F ESCF= 3.037419 Diff=-0.109D-03 RMSDP= 0.507D-04. 4-point extrapolation. It= 14 PL= 0.137D-04 DiagD=F ESCF= 3.037445 Diff= 0.266D-04 RMSDP= 0.383D-04. It= 15 PL= 0.192D-04 DiagD=F ESCF= 3.037434 Diff=-0.112D-04 RMSDP= 0.210D-03. It= 16 PL= 0.118D-04 DiagD=F ESCF= 3.037310 Diff=-0.124D-03 RMSDP= 0.300D-04. It= 17 PL= 0.869D-05 DiagD=F ESCF= 3.037434 Diff= 0.124D-03 RMSDP= 0.227D-04. 3-point extrapolation. It= 18 PL= 0.618D-05 DiagD=F ESCF= 3.037432 Diff=-0.255D-05 RMSDP= 0.655D-04. It= 19 PL= 0.268D-04 DiagD=F ESCF= 3.037431 Diff=-0.895D-06 RMSDP= 0.257D-04. It= 20 PL= 0.704D-05 DiagD=F ESCF= 3.037433 Diff= 0.184D-05 RMSDP= 0.194D-04. It= 21 PL= 0.519D-05 DiagD=F ESCF= 3.037431 Diff=-0.186D-05 RMSDP= 0.586D-04. 3-point extrapolation. It= 22 PL= 0.168D-06 DiagD=F ESCF= 3.037421 Diff=-0.973D-05 RMSDP= 0.387D-06. It= 23 PL= 0.451D-06 DiagD=F ESCF= 3.037429 Diff= 0.729D-05 RMSDP= 0.303D-06. It= 24 PL= 0.222D-06 DiagD=F ESCF= 3.037429 Diff=-0.488D-07 RMSDP= 0.393D-06. It= 25 PL= 0.714D-07 DiagD=F ESCF= 3.037429 Diff=-0.571D-09 RMSDP= 0.123D-06. It= 26 PL= 0.466D-07 DiagD=F ESCF= 3.037429 Diff= 0.120D-09 RMSDP= 0.932D-07. Energy= 0.111625629391 NIter= 27. Dipole moment= -0.212690 -0.000014 0.050534 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835276 0.000364172 -0.000382449 2 6 0.000810220 -0.000178280 0.000337320 3 6 0.000818773 0.000174250 0.000331733 4 6 -0.000836839 -0.000364928 -0.000383480 5 1 0.000096333 0.000007080 0.000058162 6 1 0.000186316 -0.000024615 0.000031690 7 1 0.000095555 -0.000007085 0.000058076 8 1 0.000187455 0.000024845 0.000032064 9 6 -0.000009925 -0.000497911 0.000114662 10 1 -0.000068731 0.000003691 -0.000065847 11 6 -0.000017730 0.000503218 0.000120869 12 1 -0.000068711 -0.000003690 -0.000065675 13 1 -0.000131764 -0.000063351 -0.000033312 14 1 -0.000131443 0.000062853 -0.000033269 15 1 -0.000047024 0.000034552 -0.000060117 16 1 -0.000047209 -0.000034801 -0.000060429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836839 RMS 0.000298422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000645363 RMS 0.000119738 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.09198 0.00176 0.00952 0.01323 0.01832 Eigenvalues --- 0.01870 0.02069 0.02375 0.02569 0.02588 Eigenvalues --- 0.02922 0.03500 0.03544 0.04284 0.04852 Eigenvalues --- 0.04867 0.05048 0.05202 0.05245 0.05373 Eigenvalues --- 0.06395 0.06415 0.09425 0.09687 0.11580 Eigenvalues --- 0.11721 0.12105 0.15450 0.34678 0.34684 Eigenvalues --- 0.34750 0.34773 0.35357 0.36033 0.36849 Eigenvalues --- 0.37147 0.37255 0.37541 0.47908 0.66466 Eigenvalues --- 0.66705 0.745061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.56133 -0.13416 -0.00516 -0.00672 -0.11164 R6 R7 R8 R9 R10 1 -0.00264 -0.00759 0.56150 -0.11177 -0.00264 R11 R12 R13 R14 R15 1 -0.00759 -0.00517 -0.00673 0.00219 0.12690 R16 A1 A2 A3 A4 1 0.00220 -0.01289 -0.08797 -0.08910 0.03540 A5 A6 A7 A8 A9 1 0.04932 -0.00692 -0.03148 -0.02787 -0.11124 A10 A11 A12 A13 A14 1 0.03205 0.02960 0.00449 -0.03148 -0.02789 A15 A16 A17 A18 A19 1 -0.11126 0.03206 0.02962 0.00448 -0.01292 A20 A21 A22 A23 A24 1 0.03541 0.04935 -0.08793 -0.08916 -0.00692 A25 A26 A27 A28 A29 1 0.01207 0.03154 -0.04137 0.03158 0.01206 A30 D1 D2 D3 D4 1 -0.04140 0.01202 -0.00182 0.01996 0.00890 D5 D6 D7 D8 D9 1 -0.00493 0.01685 -0.00027 -0.01411 0.00767 D10 D11 D12 D13 D14 1 0.00000 -0.10175 0.09620 0.10177 0.00002 D15 D16 D17 D18 D19 1 0.19797 -0.09612 -0.19787 0.00008 0.01403 D20 D21 D22 D23 D24 1 0.02464 -0.02881 -0.01821 0.15964 0.17025 D25 D26 D27 D28 D29 1 -0.01201 -0.00890 0.00027 0.00184 0.00495 D30 D31 D32 D33 D34 1 0.01412 -0.01996 -0.01685 -0.00767 -0.02458 D35 D36 D37 D38 D39 1 -0.01398 0.01828 0.02888 -0.17021 -0.15961 D40 D41 D42 D43 1 -0.00002 -0.01565 0.01561 -0.00002 RFO step: Lambda0=1.074668843D-05 Lambda=-4.29890267D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167965 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00994 0.00064 0.00000 -0.00516 -0.00516 4.00478 R2 2.61190 -0.00017 0.00000 0.00132 0.00132 2.61321 R3 2.07805 -0.00004 0.00000 -0.00004 -0.00004 2.07800 R4 2.07919 -0.00006 0.00000 -0.00008 -0.00008 2.07910 R5 2.61002 -0.00013 0.00000 0.00122 0.00122 2.61124 R6 2.07666 -0.00004 0.00000 -0.00009 -0.00009 2.07658 R7 2.08016 -0.00003 0.00000 -0.00001 -0.00001 2.08014 R8 4.00987 0.00065 0.00000 -0.00513 -0.00513 4.00474 R9 2.61004 -0.00014 0.00000 0.00121 0.00121 2.61125 R10 2.07667 -0.00004 0.00000 -0.00009 -0.00009 2.07658 R11 2.08016 -0.00003 0.00000 -0.00001 -0.00001 2.08014 R12 2.07805 -0.00004 0.00000 -0.00004 -0.00004 2.07801 R13 2.07919 -0.00006 0.00000 -0.00008 -0.00008 2.07911 R14 2.08226 0.00001 0.00000 -0.00010 -0.00010 2.08216 R15 2.64147 0.00040 0.00000 -0.00059 -0.00059 2.64088 R16 2.08226 0.00001 0.00000 -0.00010 -0.00010 2.08216 A1 1.91914 -0.00002 0.00000 -0.00028 -0.00028 1.91886 A2 1.58369 -0.00002 0.00000 0.00249 0.00249 1.58618 A3 1.57400 -0.00009 0.00000 -0.00036 -0.00036 1.57363 A4 2.09527 0.00004 0.00000 -0.00073 -0.00073 2.09454 A5 2.09440 0.00003 0.00000 -0.00013 -0.00013 2.09427 A6 2.01177 -0.00001 0.00000 0.00013 0.00012 2.01190 A7 1.73345 0.00001 0.00000 0.00047 0.00048 1.73393 A8 1.77629 -0.00012 0.00000 -0.00274 -0.00274 1.77356 A9 1.54755 -0.00001 0.00000 0.00383 0.00383 1.55138 A10 2.09428 0.00003 0.00000 0.00014 0.00014 2.09442 A11 2.11689 0.00002 0.00000 -0.00085 -0.00085 2.11604 A12 2.00258 0.00000 0.00000 0.00009 0.00010 2.00267 A13 1.73346 0.00001 0.00000 0.00047 0.00047 1.73394 A14 1.77629 -0.00013 0.00000 -0.00274 -0.00274 1.77356 A15 1.54758 -0.00001 0.00000 0.00381 0.00381 1.55139 A16 2.09427 0.00003 0.00000 0.00015 0.00014 2.09442 A17 2.11689 0.00002 0.00000 -0.00084 -0.00085 2.11604 A18 2.00258 0.00000 0.00000 0.00009 0.00010 2.00267 A19 1.91914 -0.00002 0.00000 -0.00028 -0.00028 1.91886 A20 2.09526 0.00004 0.00000 -0.00073 -0.00073 2.09454 A21 2.09440 0.00003 0.00000 -0.00013 -0.00013 2.09426 A22 1.58370 -0.00002 0.00000 0.00248 0.00248 1.58618 A23 1.57402 -0.00009 0.00000 -0.00037 -0.00037 1.57365 A24 2.01177 -0.00001 0.00000 0.00013 0.00013 2.01190 A25 2.08814 0.00001 0.00000 0.00007 0.00007 2.08821 A26 2.11619 -0.00003 0.00000 -0.00112 -0.00112 2.11507 A27 2.06558 0.00002 0.00000 0.00076 0.00075 2.06633 A28 2.11619 -0.00003 0.00000 -0.00112 -0.00112 2.11507 A29 2.08814 0.00001 0.00000 0.00007 0.00007 2.08821 A30 2.06559 0.00002 0.00000 0.00075 0.00075 2.06633 D1 -0.90346 -0.00004 0.00000 -0.00120 -0.00120 -0.90465 D2 -3.05864 -0.00003 0.00000 -0.00060 -0.00060 -3.05924 D3 1.21727 -0.00003 0.00000 -0.00134 -0.00134 1.21593 D4 1.23479 -0.00002 0.00000 -0.00097 -0.00097 1.23382 D5 -0.92039 -0.00001 0.00000 -0.00038 -0.00038 -0.92077 D6 -2.92767 0.00000 0.00000 -0.00111 -0.00111 -2.92878 D7 -3.03654 -0.00003 0.00000 -0.00083 -0.00083 -3.03736 D8 1.09147 -0.00002 0.00000 -0.00023 -0.00023 1.09124 D9 -0.91581 -0.00001 0.00000 -0.00097 -0.00097 -0.91678 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 1.79869 -0.00002 0.00000 0.00259 0.00259 1.80129 D12 -1.78610 0.00012 0.00000 0.00075 0.00075 -1.78536 D13 -1.79872 0.00002 0.00000 -0.00255 -0.00255 -1.80127 D14 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D15 2.69838 0.00014 0.00000 -0.00183 -0.00183 2.69655 D16 1.78603 -0.00012 0.00000 -0.00068 -0.00068 1.78535 D17 -2.69844 -0.00014 0.00000 0.00188 0.00188 -2.69656 D18 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D19 -1.92200 0.00009 0.00000 0.00249 0.00249 -1.91951 D20 1.04235 0.00003 0.00000 0.00060 0.00060 1.04295 D21 -0.01121 -0.00005 0.00000 -0.00047 -0.00047 -0.01168 D22 2.95314 -0.00010 0.00000 -0.00236 -0.00236 2.95078 D23 2.71816 0.00009 0.00000 -0.00218 -0.00218 2.71597 D24 -0.60068 0.00004 0.00000 -0.00407 -0.00407 -0.60475 D25 0.90349 0.00004 0.00000 0.00115 0.00115 0.90464 D26 -1.23475 0.00002 0.00000 0.00092 0.00092 -1.23383 D27 3.03658 0.00003 0.00000 0.00078 0.00078 3.03736 D28 3.05867 0.00003 0.00000 0.00056 0.00056 3.05923 D29 0.92042 0.00001 0.00000 0.00033 0.00033 0.92076 D30 -1.09143 0.00002 0.00000 0.00019 0.00019 -1.09124 D31 -1.21723 0.00003 0.00000 0.00129 0.00129 -1.21595 D32 2.92771 0.00000 0.00000 0.00107 0.00106 2.92877 D33 0.91585 0.00001 0.00000 0.00092 0.00092 0.91677 D34 -1.04236 -0.00003 0.00000 -0.00059 -0.00060 -1.04295 D35 1.92198 -0.00009 0.00000 -0.00248 -0.00248 1.91950 D36 -2.95315 0.00010 0.00000 0.00236 0.00236 -2.95079 D37 0.01118 0.00005 0.00000 0.00048 0.00048 0.01166 D38 0.60071 -0.00004 0.00000 0.00405 0.00405 0.60477 D39 -2.71814 -0.00009 0.00000 0.00217 0.00217 -2.71596 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -2.96657 0.00005 0.00000 0.00193 0.00193 -2.96464 D42 2.96656 -0.00005 0.00000 -0.00192 -0.00192 2.96464 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.007044 0.001800 NO RMS Displacement 0.001679 0.001200 NO Predicted change in Energy= 3.224448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454745 -0.691738 -0.238641 2 6 0 0.392323 -1.414130 0.508130 3 6 0 0.391713 1.414360 0.507958 4 6 0 -1.455035 0.691115 -0.238715 5 1 0 -1.308813 -1.241713 -1.179611 6 1 0 -1.991696 -1.241794 0.548503 7 1 0 -1.309341 1.241048 -1.179747 8 1 0 -1.992230 1.241025 0.548365 9 6 0 1.255994 -0.698496 -0.298929 10 1 0 1.836856 -1.222345 -1.074955 11 6 0 1.255694 0.698998 -0.299015 12 1 0 1.836329 1.223002 -1.075105 13 1 0 0.278323 2.498196 0.366628 14 1 0 0.279387 -2.498029 0.366928 15 1 0 0.107713 -1.047376 1.506213 16 1 0 0.107270 1.047609 1.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119240 0.000000 3 C 2.898702 2.828490 0.000000 4 C 1.382853 2.898718 2.119218 0.000000 5 H 1.099633 2.402511 3.576927 2.154643 0.000000 6 H 1.100215 2.390581 3.568955 2.154960 1.858145 7 H 2.154642 3.576948 2.402493 1.099633 2.482761 8 H 2.154958 3.568972 2.390578 1.100215 3.101120 9 C 2.711418 1.381811 2.421200 3.047018 2.765668 10 H 3.437383 2.151653 3.397980 3.898355 3.147469 11 C 3.047010 2.421198 1.381814 2.711411 3.334442 12 H 3.898342 3.397977 2.151656 3.437373 3.997207 13 H 3.680429 3.916543 1.098877 2.576143 4.347042 14 H 2.576163 1.098877 3.916542 3.680443 2.548037 15 H 2.369024 1.100765 2.671575 2.917072 3.042690 16 H 2.917073 2.671580 1.100765 2.369016 3.802536 6 7 8 9 10 6 H 0.000000 7 H 3.101122 0.000000 8 H 2.482819 1.858146 0.000000 9 C 3.400118 3.334458 3.876932 0.000000 10 H 4.158582 3.997229 4.833762 1.101833 0.000000 11 C 3.876919 2.765667 3.400125 1.397493 2.152066 12 H 4.833746 3.147462 4.158587 2.152067 2.445347 13 H 4.378766 2.548014 2.601714 3.408466 4.283644 14 H 2.601714 4.347063 4.378777 2.153008 2.476309 15 H 2.315713 3.802540 3.250233 2.167672 3.111748 16 H 3.250231 3.042685 2.315719 2.761620 3.847851 11 12 13 14 15 11 C 0.000000 12 H 1.101832 0.000000 13 H 2.153009 2.476307 0.000000 14 H 3.408465 4.283643 4.996225 0.000000 15 H 2.761617 3.847848 3.728115 1.852522 0.000000 16 H 2.167674 3.111749 1.852522 3.728118 2.094985 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 -1.455993 -0.691511 -0.252012 2 6 0 0.383809 -1.414225 0.512180 3 6 0 0.383624 1.414265 0.512179 4 6 0 -1.456076 0.691342 -0.252002 5 1 0 -1.301235 -1.241450 -1.191591 6 1 0 -2.000460 -1.241534 0.529975 7 1 0 -1.301390 1.241310 -1.191577 8 1 0 -2.000621 1.241285 0.529986 9 6 0 1.255194 -0.698672 -0.286615 10 1 0 1.843305 -1.222561 -1.057135 11 6 0 1.255104 0.698822 -0.286616 12 1 0 1.843145 1.222786 -1.057138 13 1 0 0.271739 2.498126 0.369848 14 1 0 0.272054 -2.498099 0.369847 15 1 0 0.089811 -1.047489 1.507546 16 1 0 0.089682 1.047496 1.507550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766290 3.8582118 2.4540635 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 125.0029855088 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= 8.787446 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427174 Diff=-0.536D+01 RMSDP= 0.581D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070631 Diff=-0.357D+00 RMSDP= 0.242D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025858 Diff=-0.448D-01 RMSDP= 0.227D-03. It= 5 PL= 0.550D-03 DiagD=F ESCF= 3.037647 Diff= 0.118D-01 RMSDP= 0.112D-03. It= 6 PL= 0.239D-03 DiagD=F ESCF= 3.037566 Diff=-0.807D-04 RMSDP= 0.118D-03. It= 7 PL= 0.546D-04 DiagD=F ESCF= 3.037508 Diff=-0.582D-04 RMSDP= 0.297D-04. It= 8 PL= 0.295D-04 DiagD=F ESCF= 3.037526 Diff= 0.177D-04 RMSDP= 0.223D-04. 3-point extrapolation. It= 9 PL= 0.170D-04 DiagD=F ESCF= 3.037523 Diff=-0.247D-05 RMSDP= 0.400D-04. It= 10 PL= 0.540D-04 DiagD=F ESCF= 3.037520 Diff=-0.300D-05 RMSDP= 0.292D-04. It= 11 PL= 0.216D-04 DiagD=F ESCF= 3.037525 Diff= 0.530D-05 RMSDP= 0.220D-04. It= 12 PL= 0.131D-04 DiagD=F ESCF= 3.037523 Diff=-0.239D-05 RMSDP= 0.428D-04. 3-point extrapolation. It= 13 PL= 0.200D-05 DiagD=F ESCF= 3.037517 Diff=-0.591D-05 RMSDP= 0.617D-05. It= 14 PL= 0.163D-05 DiagD=F ESCF= 3.037521 Diff= 0.346D-05 RMSDP= 0.444D-05. It= 15 PL= 0.104D-05 DiagD=F ESCF= 3.037520 Diff=-0.610D-06 RMSDP= 0.896D-05. It= 16 PL= 0.550D-06 DiagD=F ESCF= 3.037520 Diff=-0.256D-06 RMSDP= 0.119D-05. 4-point extrapolation. It= 17 PL= 0.379D-06 DiagD=F ESCF= 3.037520 Diff= 0.134D-06 RMSDP= 0.903D-06. It= 18 PL= 0.362D-06 DiagD=F ESCF= 3.037520 Diff= 0.910D-08 RMSDP= 0.621D-06. It= 19 PL= 0.181D-06 DiagD=F ESCF= 3.037520 Diff=-0.160D-07 RMSDP= 0.471D-06. It= 20 PL= 0.143D-06 DiagD=F ESCF= 3.037520 Diff=-0.109D-08 RMSDP= 0.356D-06. 3-point extrapolation. It= 21 PL= 0.100D-06 DiagD=F ESCF= 3.037520 Diff=-0.625D-09 RMSDP= 0.100D-05. It= 22 PL= 0.425D-06 DiagD=F ESCF= 3.037520 Diff=-0.242D-09 RMSDP= 0.405D-06. It= 23 PL= 0.115D-06 DiagD=F ESCF= 3.037520 Diff= 0.474D-09 RMSDP= 0.306D-06. It= 24 PL= 0.829D-07 DiagD=F ESCF= 3.037520 Diff=-0.455D-09 RMSDP= 0.724D-06. It= 25 PL= 0.274D-07 DiagD=F ESCF= 3.037520 Diff=-0.160D-08 RMSDP= 0.561D-07. Energy= 0.111628984940 NIter= 26. Dipole moment= -0.214621 -0.000011 0.049815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018066 -0.000086043 0.000006370 2 6 -0.000035659 -0.000037054 0.000034251 3 6 -0.000033092 0.000036181 0.000033329 4 6 -0.000019130 0.000085779 0.000005481 5 1 0.000016044 -0.000000603 0.000008474 6 1 -0.000004161 0.000002755 -0.000001174 7 1 0.000015723 0.000000494 0.000008461 8 1 -0.000003681 -0.000002673 -0.000001090 9 6 0.000051633 0.000054051 -0.000037322 10 1 -0.000005848 0.000002940 -0.000007130 11 6 0.000050145 -0.000052654 -0.000035737 12 1 -0.000005799 -0.000002901 -0.000007045 13 1 0.000011411 0.000002440 0.000007930 14 1 0.000011602 -0.000002610 0.000007965 15 1 -0.000015583 -0.000000024 -0.000011305 16 1 -0.000015539 -0.000000079 -0.000011458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086043 RMS 0.000028296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086071 RMS 0.000015351 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.09402 0.00176 0.00952 0.01312 0.01831 Eigenvalues --- 0.01886 0.02069 0.02375 0.02569 0.02631 Eigenvalues --- 0.03109 0.03515 0.03544 0.04284 0.04851 Eigenvalues --- 0.04905 0.05047 0.05201 0.05245 0.05377 Eigenvalues --- 0.06392 0.06415 0.09330 0.09686 0.11582 Eigenvalues --- 0.11720 0.12047 0.15450 0.34679 0.34684 Eigenvalues --- 0.34750 0.34773 0.35358 0.36033 0.36841 Eigenvalues --- 0.37142 0.37255 0.37541 0.47949 0.66465 Eigenvalues --- 0.66704 0.743691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.56430 -0.13940 -0.00452 -0.00648 -0.11626 R6 R7 R8 R9 R10 1 -0.00253 -0.00683 0.56420 -0.11626 -0.00252 R11 R12 R13 R14 R15 1 -0.00683 -0.00451 -0.00647 0.00233 0.12940 R16 A1 A2 A3 A4 1 0.00233 -0.01225 -0.08492 -0.08984 0.03497 A5 A6 A7 A8 A9 1 0.04952 -0.00764 -0.03188 -0.02781 -0.10955 A10 A11 A12 A13 A14 1 0.03248 0.02891 0.00448 -0.03185 -0.02781 A15 A16 A17 A18 A19 1 -0.10951 0.03248 0.02890 0.00447 -0.01225 A20 A21 A22 A23 A24 1 0.03496 0.04952 -0.08492 -0.08983 -0.00763 A25 A26 A27 A28 A29 1 0.01206 0.03228 -0.04167 0.03230 0.01205 A30 D1 D2 D3 D4 1 -0.04168 0.01300 -0.00130 0.02005 0.01078 D5 D6 D7 D8 D9 1 -0.00352 0.01783 0.00060 -0.01370 0.00766 D10 D11 D12 D13 D14 1 0.00000 -0.09769 0.09650 0.09768 -0.00001 D15 D16 D17 D18 D19 1 0.19419 -0.09653 -0.19422 -0.00002 0.01040 D20 D21 D22 D23 D24 1 0.02362 -0.03247 -0.01926 0.15428 0.16750 D25 D26 D27 D28 D29 1 -0.01300 -0.01077 -0.00060 0.00131 0.00354 D30 D31 D32 D33 D34 1 0.01371 -0.02005 -0.01782 -0.00765 -0.02362 D35 D36 D37 D38 D39 1 -0.01041 0.01924 0.03246 -0.16745 -0.15423 D40 D41 D42 D43 1 -0.00002 -0.01833 0.01829 -0.00002 RFO step: Lambda0=2.691541920D-09 Lambda=-9.04297274D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016321 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00478 0.00000 0.00000 0.00003 0.00003 4.00482 R2 2.61321 0.00009 0.00000 0.00011 0.00011 2.61333 R3 2.07800 0.00000 0.00000 -0.00002 -0.00002 2.07799 R4 2.07910 0.00000 0.00000 -0.00001 -0.00001 2.07909 R5 2.61124 0.00007 0.00000 0.00009 0.00009 2.61133 R6 2.07658 0.00000 0.00000 0.00000 0.00000 2.07657 R7 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 R8 4.00474 0.00000 0.00000 0.00005 0.00005 4.00479 R9 2.61125 0.00007 0.00000 0.00009 0.00009 2.61134 R10 2.07658 0.00000 0.00000 0.00000 0.00000 2.07657 R11 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 R12 2.07801 0.00000 0.00000 -0.00002 -0.00002 2.07799 R13 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07909 R14 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R15 2.64088 -0.00002 0.00000 -0.00005 -0.00005 2.64083 R16 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 A1 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91884 A2 1.58618 -0.00001 0.00000 -0.00032 -0.00032 1.58586 A3 1.57363 0.00001 0.00000 0.00032 0.00032 1.57395 A4 2.09454 0.00000 0.00000 0.00002 0.00002 2.09456 A5 2.09427 0.00000 0.00000 -0.00005 -0.00005 2.09422 A6 2.01190 0.00000 0.00000 0.00004 0.00004 2.01194 A7 1.73393 0.00000 0.00000 0.00006 0.00006 1.73399 A8 1.77356 0.00001 0.00000 0.00025 0.00025 1.77380 A9 1.55138 -0.00001 0.00000 -0.00023 -0.00023 1.55115 A10 2.09442 0.00000 0.00000 -0.00006 -0.00006 2.09436 A11 2.11604 0.00000 0.00000 0.00006 0.00006 2.11610 A12 2.00267 0.00000 0.00000 -0.00003 -0.00003 2.00265 A13 1.73394 0.00000 0.00000 0.00005 0.00005 1.73399 A14 1.77356 0.00001 0.00000 0.00025 0.00025 1.77380 A15 1.55139 -0.00001 0.00000 -0.00024 -0.00024 1.55116 A16 2.09442 0.00000 0.00000 -0.00006 -0.00006 2.09436 A17 2.11604 0.00000 0.00000 0.00006 0.00006 2.11610 A18 2.00267 0.00000 0.00000 -0.00003 -0.00003 2.00265 A19 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91885 A20 2.09454 0.00000 0.00000 0.00002 0.00002 2.09456 A21 2.09426 0.00000 0.00000 -0.00005 -0.00005 2.09422 A22 1.58618 -0.00001 0.00000 -0.00031 -0.00031 1.58586 A23 1.57365 0.00001 0.00000 0.00031 0.00031 1.57396 A24 2.01190 0.00000 0.00000 0.00004 0.00004 2.01194 A25 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08818 A26 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A27 2.06633 0.00000 0.00000 0.00001 0.00001 2.06634 A28 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A29 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08818 A30 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 D1 -0.90465 0.00000 0.00000 0.00003 0.00003 -0.90462 D2 -3.05924 0.00000 0.00000 0.00000 0.00000 -3.05924 D3 1.21593 0.00000 0.00000 0.00006 0.00006 1.21599 D4 1.23382 0.00000 0.00000 -0.00009 -0.00009 1.23373 D5 -0.92077 0.00000 0.00000 -0.00013 -0.00013 -0.92089 D6 -2.92878 0.00000 0.00000 -0.00007 -0.00007 -2.92885 D7 -3.03736 0.00000 0.00000 -0.00005 -0.00005 -3.03741 D8 1.09124 0.00000 0.00000 -0.00009 -0.00009 1.09115 D9 -0.91678 0.00000 0.00000 -0.00002 -0.00002 -0.91680 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 1.80129 -0.00001 0.00000 -0.00040 -0.00040 1.80088 D12 -1.78536 -0.00001 0.00000 -0.00036 -0.00036 -1.78572 D13 -1.80127 0.00001 0.00000 0.00040 0.00040 -1.80088 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.69655 0.00001 0.00000 0.00004 0.00004 2.69659 D16 1.78535 0.00001 0.00000 0.00037 0.00037 1.78571 D17 -2.69656 -0.00001 0.00000 -0.00003 -0.00003 -2.69659 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -1.91951 0.00000 0.00000 0.00005 0.00005 -1.91946 D20 1.04295 0.00000 0.00000 -0.00003 -0.00003 1.04292 D21 -0.01168 0.00001 0.00000 0.00036 0.00036 -0.01131 D22 2.95078 0.00001 0.00000 0.00029 0.00029 2.95107 D23 2.71597 0.00001 0.00000 0.00028 0.00028 2.71625 D24 -0.60475 0.00001 0.00000 0.00020 0.00020 -0.60455 D25 0.90464 0.00000 0.00000 -0.00002 -0.00002 0.90462 D26 -1.23383 0.00000 0.00000 0.00010 0.00010 -1.23373 D27 3.03736 0.00000 0.00000 0.00006 0.00006 3.03742 D28 3.05923 0.00000 0.00000 0.00002 0.00002 3.05924 D29 0.92076 0.00000 0.00000 0.00014 0.00014 0.92089 D30 -1.09124 0.00000 0.00000 0.00010 0.00010 -1.09115 D31 -1.21595 0.00000 0.00000 -0.00005 -0.00005 -1.21599 D32 2.92877 0.00000 0.00000 0.00008 0.00008 2.92885 D33 0.91677 0.00000 0.00000 0.00003 0.00003 0.91680 D34 -1.04295 0.00000 0.00000 0.00003 0.00003 -1.04292 D35 1.91950 0.00000 0.00000 -0.00004 -0.00004 1.91946 D36 -2.95079 -0.00001 0.00000 -0.00028 -0.00028 -2.95107 D37 0.01166 -0.00001 0.00000 -0.00036 -0.00036 0.01131 D38 0.60477 -0.00001 0.00000 -0.00021 -0.00021 0.60456 D39 -2.71596 -0.00001 0.00000 -0.00028 -0.00028 -2.71624 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.96464 0.00000 0.00000 0.00008 0.00008 -2.96456 D42 2.96464 0.00000 0.00000 -0.00008 -0.00008 2.96456 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-4.386905D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3829 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3818 -DE/DX = 0.0001 ! ! R6 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1192 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3818 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3975 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9423 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.8813 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.1625 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0083 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.9926 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2732 -DE/DX = 0.0 ! ! A7 A(1,2,9) 99.3469 -DE/DX = 0.0 ! ! A8 A(1,2,14) 101.6172 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8875 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.0016 -DE/DX = 0.0 ! ! A11 A(9,2,15) 121.2403 -DE/DX = 0.0 ! ! A12 A(14,2,15) 114.7448 -DE/DX = 0.0 ! ! A13 A(4,3,11) 99.3474 -DE/DX = 0.0 ! ! A14 A(4,3,13) 101.6172 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8881 -DE/DX = 0.0 ! ! A16 A(11,3,13) 120.0013 -DE/DX = 0.0 ! ! A17 A(11,3,16) 121.2402 -DE/DX = 0.0 ! ! A18 A(13,3,16) 114.7447 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9426 -DE/DX = 0.0 ! ! A20 A(1,4,7) 120.0082 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.9924 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.8814 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.1635 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2731 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.6454 -DE/DX = 0.0 ! ! A26 A(2,9,11) 121.1846 -DE/DX = 0.0 ! ! A27 A(10,9,11) 118.3922 -DE/DX = 0.0 ! ! A28 A(3,11,9) 121.1846 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.6454 -DE/DX = 0.0 ! ! A30 A(9,11,12) 118.3923 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -51.8329 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.2814 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 69.6679 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 70.6925 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.7561 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -167.8067 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -174.0282 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.5232 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -52.5274 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.2061 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.2933 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.2053 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0005 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.501 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.2929 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.5014 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0008 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -109.98 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 59.7563 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) -0.6691 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 169.0672 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 155.6138 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -34.6498 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 51.8323 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -70.693 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 174.0278 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.2808 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.7555 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.5237 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) -69.6685 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) 167.8062 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) 52.527 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -59.7568 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 109.9794 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -169.0679 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) 0.6683 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 34.6505 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -155.6133 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -169.8613 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 169.8614 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454745 -0.691738 -0.238641 2 6 0 0.392323 -1.414130 0.508130 3 6 0 0.391713 1.414360 0.507958 4 6 0 -1.455035 0.691115 -0.238715 5 1 0 -1.308813 -1.241713 -1.179611 6 1 0 -1.991696 -1.241794 0.548503 7 1 0 -1.309341 1.241048 -1.179747 8 1 0 -1.992230 1.241025 0.548365 9 6 0 1.255994 -0.698496 -0.298929 10 1 0 1.836856 -1.222345 -1.074955 11 6 0 1.255694 0.698998 -0.299015 12 1 0 1.836329 1.223002 -1.075105 13 1 0 0.278323 2.498196 0.366628 14 1 0 0.279387 -2.498029 0.366928 15 1 0 0.107713 -1.047376 1.506213 16 1 0 0.107270 1.047609 1.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119240 0.000000 3 C 2.898702 2.828490 0.000000 4 C 1.382853 2.898718 2.119218 0.000000 5 H 1.099633 2.402511 3.576927 2.154643 0.000000 6 H 1.100215 2.390581 3.568955 2.154960 1.858145 7 H 2.154642 3.576948 2.402493 1.099633 2.482761 8 H 2.154958 3.568972 2.390578 1.100215 3.101120 9 C 2.711418 1.381811 2.421200 3.047018 2.765668 10 H 3.437383 2.151653 3.397980 3.898355 3.147469 11 C 3.047010 2.421198 1.381814 2.711411 3.334442 12 H 3.898342 3.397977 2.151656 3.437373 3.997207 13 H 3.680429 3.916543 1.098877 2.576143 4.347042 14 H 2.576163 1.098877 3.916542 3.680443 2.548037 15 H 2.369024 1.100765 2.671575 2.917072 3.042690 16 H 2.917073 2.671580 1.100765 2.369016 3.802536 6 7 8 9 10 6 H 0.000000 7 H 3.101122 0.000000 8 H 2.482819 1.858146 0.000000 9 C 3.400118 3.334458 3.876932 0.000000 10 H 4.158582 3.997229 4.833762 1.101833 0.000000 11 C 3.876919 2.765667 3.400125 1.397493 2.152066 12 H 4.833746 3.147462 4.158587 2.152067 2.445347 13 H 4.378766 2.548014 2.601714 3.408466 4.283644 14 H 2.601714 4.347063 4.378777 2.153008 2.476309 15 H 2.315713 3.802540 3.250233 2.167672 3.111748 16 H 3.250231 3.042685 2.315719 2.761620 3.847851 11 12 13 14 15 11 C 0.000000 12 H 1.101832 0.000000 13 H 2.153009 2.476307 0.000000 14 H 3.408465 4.283643 4.996225 0.000000 15 H 2.761617 3.847848 3.728115 1.852522 0.000000 16 H 2.167674 3.111749 1.852522 3.728118 2.094985 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 -1.455993 -0.691511 -0.252012 2 6 0 0.383809 -1.414225 0.512180 3 6 0 0.383624 1.414265 0.512179 4 6 0 -1.456076 0.691342 -0.252002 5 1 0 -1.301235 -1.241450 -1.191591 6 1 0 -2.000460 -1.241534 0.529975 7 1 0 -1.301390 1.241310 -1.191577 8 1 0 -2.000621 1.241285 0.529986 9 6 0 1.255194 -0.698672 -0.286615 10 1 0 1.843305 -1.222561 -1.057135 11 6 0 1.255104 0.698822 -0.286616 12 1 0 1.843145 1.222786 -1.057138 13 1 0 0.271739 2.498126 0.369848 14 1 0 0.272054 -2.498099 0.369847 15 1 0 0.089811 -1.047489 1.507546 16 1 0 0.089682 1.047496 1.507550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766290 3.8582118 2.4540635 ********************************************************************** 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 -- -1.36486 -1.17078 -1.10549 -0.89141 -0.80929 Alpha occ. eigenvalues -- -0.68409 -0.61840 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49733 -0.46893 -0.45569 -0.43856 -0.42472 Alpha occ. eigenvalues -- -0.32502 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169116 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169113 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212139 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892014 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895393 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.892015 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895393 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878546 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165098 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878546 13 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897621 0.000000 0.000000 0.000000 14 H 0.000000 0.897620 0.000000 0.000000 15 H 0.000000 0.000000 0.890075 0.000000 16 H 0.000000 0.000000 0.000000 0.890076 Mulliken atomic charges: 1 1 C -0.212141 2 C -0.169116 3 C -0.169113 4 C -0.212139 5 H 0.107986 6 H 0.104607 7 H 0.107985 8 H 0.104607 9 C -0.165094 10 H 0.121454 11 C -0.165098 12 H 0.121454 13 H 0.102379 14 H 0.102380 15 H 0.109925 16 H 0.109924 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000451 2 C 0.043189 3 C 0.043191 4 C 0.000453 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.043640 10 H 0.000000 11 C -0.043644 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|16-Dec-2010|0||# opt=(calcfc,ts ) freq ram1 geom=connectivity||Title Card Required||0,1|C,-1.454745401 9,-0.6917384019,-0.2386411135|C,0.3923231999,-1.4141298588,0.508129565 2|C,0.3917132147,1.4143603445,0.5079582667|C,-1.4550353177,0.69111455, -0.2387149646|H,-1.3088132532,-1.2417131179,-1.1796106113|H,-1.9916961 138,-1.2417939422,0.5485026936|H,-1.3093414604,1.2410475307,-1.1797466 579|H,-1.9922298788,1.2410253039,0.5483645013|C,1.2559935337,-0.698495 796,-0.2989290427|H,1.836856079,-1.2223449662,-1.0749546742|C,1.255693 5969,0.6989975894,-0.299014609|H,1.8363290726,1.2230018158,-1.07510510 15|H,0.2783228375,2.4981958474,0.366627689|H,0.279387135,-2.4980290316 ,0.3669277006|H,0.1077133496,-1.0473757644,1.506213438|H,0.107270497,1 .0476090171,1.5060912502||Version=IA32W-G03RevE.01|State=1-A|HF=0.1116 29|RMSD=0.000e+000|RMSF=2.830e-005|Thermal=0.|Dipole=-0.2141398,-0.000 04,0.0518458|PG=C01 [X(C6H10)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 17:29:23 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Diels Alder\ts_opt 2b.chk Charge = 0 Multiplicity = 1 C,0,-1.4547454019,-0.6917384019,-0.2386411135 C,0,0.3923231999,-1.4141298588,0.5081295652 C,0,0.3917132147,1.4143603445,0.5079582667 C,0,-1.4550353177,0.69111455,-0.2387149646 H,0,-1.3088132532,-1.2417131179,-1.1796106113 H,0,-1.9916961138,-1.2417939422,0.5485026936 H,0,-1.3093414604,1.2410475307,-1.1797466579 H,0,-1.9922298788,1.2410253039,0.5483645013 C,0,1.2559935337,-0.698495796,-0.2989290427 H,0,1.836856079,-1.2223449662,-1.0749546742 C,0,1.2556935969,0.6989975894,-0.299014609 H,0,1.8363290726,1.2230018158,-1.0751051015 H,0,0.2783228375,2.4981958474,0.366627689 H,0,0.279387135,-2.4980290316,0.3669277006 H,0,0.1077133496,-1.0473757644,1.506213438 H,0,0.107270497,1.0476090171,1.5060912502 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9423 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.8813 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.1625 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.0083 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 119.9926 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.2732 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 99.3469 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 101.6172 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 88.8875 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.0016 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 121.2403 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 114.7448 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 99.3474 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 101.6172 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.8881 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.0013 calculate D2E/DX2 analytically ! ! A17 A(11,3,16) 121.2402 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 114.7447 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9426 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 120.0082 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 119.9924 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 90.8814 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.1635 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.2731 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 119.6454 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 121.1846 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 118.3922 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 121.1846 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 119.6454 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 118.3923 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -51.8329 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -175.2814 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 69.6679 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 70.6925 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -52.7561 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -167.8067 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -174.0282 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.5232 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -52.5274 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 103.2061 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -102.2933 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.2053 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0005 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.501 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 102.2929 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.5014 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0008 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -109.98 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 59.7563 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -0.6691 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 169.0672 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 155.6138 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -34.6498 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 51.8323 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -70.693 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 174.0278 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 175.2808 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 52.7555 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -62.5237 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) -69.6685 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) 167.8062 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) 52.527 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -59.7568 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 109.9794 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -169.0679 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) 0.6683 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 34.6505 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -155.6133 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -169.8613 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 169.8614 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 0.0001 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 -1.454745 -0.691738 -0.238641 2 6 0 0.392323 -1.414130 0.508130 3 6 0 0.391713 1.414360 0.507958 4 6 0 -1.455035 0.691115 -0.238715 5 1 0 -1.308813 -1.241713 -1.179611 6 1 0 -1.991696 -1.241794 0.548503 7 1 0 -1.309341 1.241048 -1.179747 8 1 0 -1.992230 1.241025 0.548365 9 6 0 1.255994 -0.698496 -0.298929 10 1 0 1.836856 -1.222345 -1.074955 11 6 0 1.255694 0.698998 -0.299015 12 1 0 1.836329 1.223002 -1.075105 13 1 0 0.278323 2.498196 0.366628 14 1 0 0.279387 -2.498029 0.366928 15 1 0 0.107713 -1.047376 1.506213 16 1 0 0.107270 1.047609 1.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119240 0.000000 3 C 2.898702 2.828490 0.000000 4 C 1.382853 2.898718 2.119218 0.000000 5 H 1.099633 2.402511 3.576927 2.154643 0.000000 6 H 1.100215 2.390581 3.568955 2.154960 1.858145 7 H 2.154642 3.576948 2.402493 1.099633 2.482761 8 H 2.154958 3.568972 2.390578 1.100215 3.101120 9 C 2.711418 1.381811 2.421200 3.047018 2.765668 10 H 3.437383 2.151653 3.397980 3.898355 3.147469 11 C 3.047010 2.421198 1.381814 2.711411 3.334442 12 H 3.898342 3.397977 2.151656 3.437373 3.997207 13 H 3.680429 3.916543 1.098877 2.576143 4.347042 14 H 2.576163 1.098877 3.916542 3.680443 2.548037 15 H 2.369024 1.100765 2.671575 2.917072 3.042690 16 H 2.917073 2.671580 1.100765 2.369016 3.802536 6 7 8 9 10 6 H 0.000000 7 H 3.101122 0.000000 8 H 2.482819 1.858146 0.000000 9 C 3.400118 3.334458 3.876932 0.000000 10 H 4.158582 3.997229 4.833762 1.101833 0.000000 11 C 3.876919 2.765667 3.400125 1.397493 2.152066 12 H 4.833746 3.147462 4.158587 2.152067 2.445347 13 H 4.378766 2.548014 2.601714 3.408466 4.283644 14 H 2.601714 4.347063 4.378777 2.153008 2.476309 15 H 2.315713 3.802540 3.250233 2.167672 3.111748 16 H 3.250231 3.042685 2.315719 2.761620 3.847851 11 12 13 14 15 11 C 0.000000 12 H 1.101832 0.000000 13 H 2.153009 2.476307 0.000000 14 H 3.408465 4.283643 4.996225 0.000000 15 H 2.761617 3.847848 3.728115 1.852522 0.000000 16 H 2.167674 3.111749 1.852522 3.728118 2.094985 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 -1.455993 -0.691511 -0.252012 2 6 0 0.383809 -1.414225 0.512180 3 6 0 0.383624 1.414265 0.512179 4 6 0 -1.456076 0.691342 -0.252002 5 1 0 -1.301235 -1.241450 -1.191591 6 1 0 -2.000460 -1.241534 0.529975 7 1 0 -1.301390 1.241310 -1.191577 8 1 0 -2.000621 1.241285 0.529986 9 6 0 1.255194 -0.698672 -0.286615 10 1 0 1.843305 -1.222561 -1.057135 11 6 0 1.255104 0.698822 -0.286616 12 1 0 1.843145 1.222786 -1.057138 13 1 0 0.271739 2.498126 0.369848 14 1 0 0.272054 -2.498099 0.369847 15 1 0 0.089811 -1.047489 1.507546 16 1 0 0.089682 1.047496 1.507550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766290 3.8582118 2.4540635 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 125.0029855088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\ Module 3\Diels Alder\ts_opt 2b.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= 8.788209 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427504 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070867 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025941 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037711 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037603 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037507 Diff=-0.963D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037532 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037527 Diff=-0.538D-05 RMSDP= 0.633D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037522 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037531 Diff= 0.951D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037526 Diff=-0.490D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037512 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037521 Diff= 0.874D-05 RMSDP= 0.554D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037520 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.688D-06 DiagD=F ESCF= 3.037520 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.447D-06 DiagD=F ESCF= 3.037520 Diff= 0.249D-06 RMSDP= 0.994D-06. It= 18 PL= 0.424D-06 DiagD=F ESCF= 3.037520 Diff= 0.151D-07 RMSDP= 0.684D-06. It= 19 PL= 0.210D-06 DiagD=F ESCF= 3.037520 Diff=-0.235D-07 RMSDP= 0.518D-06. It= 20 PL= 0.156D-06 DiagD=F ESCF= 3.037520 Diff=-0.133D-08 RMSDP= 0.392D-06. 3-point extrapolation. It= 21 PL= 0.113D-06 DiagD=F ESCF= 3.037520 Diff=-0.764D-09 RMSDP= 0.116D-05. It= 22 PL= 0.494D-06 DiagD=F ESCF= 3.037520 Diff=-0.245D-09 RMSDP= 0.442D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037520 Diff= 0.513D-09 RMSDP= 0.334D-06. It= 24 PL= 0.964D-07 DiagD=F ESCF= 3.037520 Diff=-0.541D-09 RMSDP= 0.862D-06. It= 25 PL= 0.378D-07 DiagD=F ESCF= 3.037520 Diff=-0.220D-08 RMSDP= 0.442D-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= 47 J= 9 Difference= 6.0274092009D-05 Max difference between analytic and numerical forces: I= 11 Difference= 9.1315548930D-05 Energy= 0.111628984939 NIter= 26. Dipole moment= -0.214621 -0.000011 0.049815 ********************************************************************** 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 -- -1.36486 -1.17078 -1.10549 -0.89141 -0.80929 Alpha occ. eigenvalues -- -0.68409 -0.61840 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49733 -0.46893 -0.45569 -0.43856 -0.42472 Alpha occ. eigenvalues -- -0.32502 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169116 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169113 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212139 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892014 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895393 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.892015 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895393 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878546 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165098 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878546 13 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897621 0.000000 0.000000 0.000000 14 H 0.000000 0.897620 0.000000 0.000000 15 H 0.000000 0.000000 0.890075 0.000000 16 H 0.000000 0.000000 0.000000 0.890076 Mulliken atomic charges: 1 1 C -0.212141 2 C -0.169116 3 C -0.169113 4 C -0.212139 5 H 0.107986 6 H 0.104607 7 H 0.107985 8 H 0.104607 9 C -0.165094 10 H 0.121454 11 C -0.165098 12 H 0.121454 13 H 0.102379 14 H 0.102380 15 H 0.109925 16 H 0.109924 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000451 2 C 0.043189 3 C 0.043191 4 C 0.000453 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.043640 10 H 0.000000 11 C -0.043644 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.129059 2 C -0.032820 3 C -0.032814 4 C -0.129060 5 H 0.052435 6 H 0.064603 7 H 0.052435 8 H 0.064603 9 C -0.168903 10 H 0.101537 11 C -0.168915 12 H 0.101538 13 H 0.067311 14 H 0.067309 15 H 0.044923 16 H 0.044923 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012022 2 C 0.079412 3 C 0.079420 4 C -0.012022 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.067366 10 H 0.000000 11 C -0.067377 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -955.5606 -8.6810 -7.1047 -3.2516 0.0516 0.1059 Low frequencies --- 0.5247 146.6913 246.8114 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3298872 1.4125612 1.2383188 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 -- -955.5606 146.6909 246.8114 Red. masses -- 6.2265 1.9521 4.8582 Frc consts -- 3.3497 0.0247 0.1744 IR Inten -- 5.6127 0.2706 0.3417 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 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 5 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 6 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 7 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 8 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 9 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 10 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 11 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 12 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 13 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 14 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 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 -- 272.1356 389.5238 421.9155 Red. masses -- 2.8217 2.8254 2.0635 Frc consts -- 0.1231 0.2526 0.2164 IR Inten -- 0.4636 0.0433 2.5011 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 6 0.03 0.03 0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 0.03 -0.03 0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.13 0.00 -0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 5 1 0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 6 1 0.03 -0.01 -0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 1 0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 8 1 0.03 0.01 -0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 9 6 -0.17 0.00 -0.08 0.10 0.00 -0.06 0.11 0.03 0.12 10 1 -0.38 -0.02 -0.23 0.11 -0.12 0.04 0.39 0.00 0.35 11 6 -0.17 0.00 -0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 12 1 -0.38 0.02 -0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 13 1 0.05 -0.01 0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 14 1 0.05 0.01 0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 15 1 0.12 0.12 0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 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 -- 505.8610 629.5996 685.2689 Red. masses -- 3.5577 2.0823 1.0991 Frc consts -- 0.5364 0.4863 0.3041 IR Inten -- 0.8555 0.5523 1.2971 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 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 4 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 5 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 6 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 7 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 8 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 9 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 10 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 11 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 12 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 13 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 14 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 15 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 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 -- 729.3165 816.8159 876.0664 Red. masses -- 1.1442 1.2529 1.0229 Frc consts -- 0.3586 0.4925 0.4625 IR Inten -- 20.3189 0.3713 0.3630 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 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 5 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 6 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 7 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 8 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 9 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 10 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 11 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 12 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 13 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 14 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 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 -- 916.1303 923.0340 938.3389 Red. masses -- 1.2170 1.1501 1.0718 Frc consts -- 0.6018 0.5773 0.5560 IR Inten -- 2.5614 28.9320 0.9529 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 6 -0.03 0.01 -0.05 0.02 -0.01 0.03 0.00 0.00 -0.01 3 6 -0.03 -0.01 -0.05 0.02 0.01 0.03 0.00 0.00 0.01 4 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 -0.05 5 1 0.27 0.00 0.09 0.09 -0.04 0.03 0.49 -0.04 0.14 6 1 0.28 -0.05 0.13 0.09 0.01 0.05 -0.42 0.03 -0.22 7 1 0.27 0.00 0.09 0.09 0.04 0.03 -0.49 -0.04 -0.14 8 1 0.28 0.05 0.13 0.09 -0.01 0.05 0.42 0.03 0.22 9 6 -0.01 -0.03 0.02 -0.05 -0.01 -0.05 0.01 0.00 -0.01 10 1 -0.08 0.02 -0.07 0.38 -0.05 0.32 0.01 0.02 -0.03 11 6 -0.01 0.03 0.02 -0.05 0.01 -0.05 -0.01 0.00 0.01 12 1 -0.08 -0.02 -0.07 0.38 0.05 0.32 -0.01 0.02 0.03 13 1 -0.31 -0.05 -0.02 -0.38 -0.05 -0.13 0.01 0.01 0.03 14 1 -0.31 0.05 -0.02 -0.38 0.05 -0.13 -0.01 0.01 -0.03 15 1 -0.34 0.20 -0.20 0.24 0.00 0.09 -0.06 0.00 -0.02 16 1 -0.34 -0.20 -0.20 0.24 0.00 0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.0259 992.5715 1046.3438 Red. masses -- 1.4584 1.2840 1.0832 Frc consts -- 0.8320 0.7453 0.6987 IR Inten -- 4.6543 2.4631 1.3702 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 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 5 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 6 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 7 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 8 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 9 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 10 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 11 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 12 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 13 1 0.15 0.02 0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 14 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 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 -- 1088.5267 1100.5776 1101.0678 Red. masses -- 1.5747 1.2070 1.3598 Frc consts -- 1.0993 0.8614 0.9713 IR Inten -- 0.1020 35.2358 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 2 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.02 5 1 0.20 -0.01 0.04 -0.35 0.11 -0.11 0.30 -0.04 0.07 6 1 0.12 -0.04 0.06 -0.31 0.09 -0.15 0.27 -0.10 0.13 7 1 -0.20 -0.01 -0.04 -0.35 -0.11 -0.11 -0.31 -0.04 -0.08 8 1 -0.12 -0.04 -0.06 -0.31 -0.09 -0.15 -0.28 -0.10 -0.13 9 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 10 1 -0.01 0.21 -0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 11 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 12 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 13 1 0.21 -0.11 -0.36 -0.26 -0.04 -0.12 -0.38 0.00 0.01 14 1 -0.21 -0.11 0.36 -0.27 0.04 -0.12 0.38 0.00 -0.01 15 1 0.37 0.22 -0.02 -0.34 0.05 -0.11 0.24 -0.19 0.15 16 1 -0.37 0.22 0.02 -0.34 -0.05 -0.10 -0.24 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.4354 1208.2113 1267.8821 Red. masses -- 1.4782 1.1964 1.1692 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0805 0.2401 0.4085 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 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 6 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 7 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 8 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 9 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 10 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 11 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 12 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 13 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 15 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 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 -- 1353.6458 1370.7977 1393.0691 Red. masses -- 1.1951 1.2498 1.1027 Frc consts -- 1.2902 1.3836 1.2609 IR Inten -- 0.0219 0.4069 0.7577 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 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 3 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 4 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 5 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 -0.07 -0.17 0.10 6 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.18 -0.12 7 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 0.07 -0.17 -0.10 8 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.18 0.12 9 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 10 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.12 0.03 11 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 12 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.12 -0.03 13 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.21 -0.03 -0.40 14 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.21 -0.03 0.40 15 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 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 -- 1395.4745 1484.1533 1540.8670 Red. masses -- 1.1155 1.8393 3.8035 Frc consts -- 1.2799 2.3870 5.3206 IR Inten -- 0.2676 0.9783 3.6620 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 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 3 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 4 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 5 1 -0.16 -0.37 0.21 0.08 0.04 -0.04 -0.28 -0.12 0.18 6 1 0.03 -0.35 -0.26 0.05 0.04 0.10 -0.08 -0.11 -0.33 7 1 0.16 -0.37 -0.21 0.08 -0.04 -0.04 -0.28 0.12 0.18 8 1 -0.03 -0.35 0.26 0.05 -0.04 0.10 -0.08 0.11 -0.33 9 6 -0.01 -0.02 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 10 1 0.02 0.07 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.05 11 6 0.01 -0.02 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 12 1 -0.02 0.07 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.05 13 1 -0.11 0.01 0.18 0.20 0.03 -0.43 0.21 0.00 -0.09 14 1 0.11 0.01 -0.18 0.20 -0.03 -0.43 0.21 0.00 -0.09 15 1 0.08 0.19 -0.04 0.03 0.42 -0.07 0.19 -0.03 0.08 16 1 -0.08 0.19 0.04 0.03 -0.42 -0.07 0.19 0.03 0.08 31 32 33 A A A Frequencies -- 1689.8481 1720.6633 3144.3738 Red. masses -- 6.6560 8.8710 1.0978 Frc consts -- 11.1984 15.4744 6.3953 IR Inten -- 3.8793 0.0630 0.0025 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 6 -0.20 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 3 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 4 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 5 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 6 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.35 7 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 8 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.35 9 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 10 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 11 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 12 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 13 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 14 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.08 -0.01 15 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.16 16 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.16 34 35 36 A A A Frequencies -- 3149.1030 3150.5233 3173.9138 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3901 6.3814 6.5791 IR Inten -- 3.0521 0.8350 7.6659 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 6 -0.01 0.04 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 5 1 0.00 0.02 0.02 0.02 -0.07 -0.12 0.05 -0.22 -0.33 6 1 -0.02 -0.03 0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 7 1 0.00 -0.02 0.02 -0.02 -0.07 0.12 0.05 0.22 -0.33 8 1 -0.02 0.03 0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 9 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.14 0.13 0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 11 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 12 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.04 -0.03 0.05 13 1 -0.04 0.30 -0.02 0.04 -0.27 0.02 -0.01 0.05 -0.01 14 1 -0.04 -0.30 -0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 15 1 0.16 -0.18 -0.52 0.14 -0.16 -0.46 0.00 0.00 -0.01 16 1 0.16 0.18 -0.52 -0.14 -0.16 0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.3873 3183.2017 3187.0505 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4428 6.4827 6.2884 IR Inten -- 12.2392 42.1875 18.2827 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 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 5 1 0.00 0.01 0.03 -0.01 0.02 0.04 -0.09 0.28 0.49 6 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 7 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 -0.09 -0.28 0.49 8 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 9 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 10 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 11 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 12 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 13 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 14 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 15 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.02 0.06 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 -- 3195.9031 3197.9829 3198.5086 Red. masses -- 1.0515 1.0550 1.0508 Frc consts -- 6.3278 6.3570 6.3335 IR Inten -- 1.2902 4.4016 41.6634 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 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 4 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 5 1 0.06 -0.18 -0.31 0.01 -0.03 -0.05 -0.06 0.18 0.33 6 1 -0.15 -0.15 0.23 -0.04 -0.04 0.06 0.18 0.17 -0.26 7 1 -0.06 -0.17 0.31 0.01 0.03 -0.05 0.06 0.18 -0.33 8 1 0.15 -0.15 -0.23 -0.04 0.04 0.06 -0.18 0.17 0.26 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 13 1 -0.05 0.44 -0.06 -0.07 0.61 -0.09 -0.04 0.39 -0.06 14 1 0.05 0.44 0.06 -0.07 -0.61 -0.09 0.04 0.39 0.06 15 1 0.07 -0.10 -0.24 -0.08 0.12 0.29 0.07 -0.09 -0.23 16 1 -0.07 -0.10 0.24 -0.08 -0.12 0.29 -0.07 -0.09 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 412.35874 467.76624 735.40934 X 0.99964 -0.00003 -0.02691 Y 0.00003 1.00000 0.00000 Z 0.02691 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37663 3.85821 2.45406 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.1 (Joules/Mol) 88.86306 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.06 355.11 391.54 560.44 607.04 (Kelvin) 727.82 905.85 985.95 1049.32 1175.21 1260.46 1318.11 1328.04 1350.06 1415.79 1428.09 1505.45 1566.15 1583.48 1584.19 1683.99 1738.34 1824.20 1947.59 1972.27 2004.31 2007.77 2135.36 2216.96 2431.31 2475.65 4524.05 4530.85 4532.89 4566.55 4567.23 4579.91 4585.45 4598.19 4601.18 4601.93 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112349 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223978 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.928 10.999 Vibration 1 0.617 1.906 2.715 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.725 1.583 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.423 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210408D-51 -51.676937 -118.990546 Total V=0 0.288447D+14 13.460066 30.992947 Vib (Bot) 0.533952D-64 -64.272498 -147.992895 Vib (Bot) 1 0.138359D+01 0.141008 0.324684 Vib (Bot) 2 0.791961D+00 -0.101296 -0.233243 Vib (Bot) 3 0.709391D+00 -0.149114 -0.343349 Vib (Bot) 4 0.461056D+00 -0.336246 -0.774236 Vib (Bot) 5 0.415562D+00 -0.381364 -0.878124 Vib (Bot) 6 0.323204D+00 -0.490523 -1.129472 Vib (V=0) 0.731991D+01 0.864506 1.990597 Vib (V=0) 1 0.197117D+01 0.294723 0.678625 Vib (V=0) 2 0.143659D+01 0.157333 0.362273 Vib (V=0) 3 0.136789D+01 0.136052 0.313270 Vib (V=0) 4 0.118013D+01 0.071929 0.165622 Vib (V=0) 5 0.115015D+01 0.060754 0.139890 Vib (V=0) 6 0.109537D+01 0.039559 0.091089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129763 11.811716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018135 -0.000085961 0.000006346 2 6 -0.000035556 -0.000037045 0.000034231 3 6 -0.000032974 0.000036186 0.000033325 4 6 -0.000019202 0.000085689 0.000005452 5 1 0.000016057 -0.000000601 0.000008476 6 1 -0.000004154 0.000002754 -0.000001176 7 1 0.000015733 0.000000500 0.000008468 8 1 -0.000003671 -0.000002671 -0.000001083 9 6 0.000051592 0.000053949 -0.000037272 10 1 -0.000005853 0.000002940 -0.000007135 11 6 0.000050106 -0.000052571 -0.000035706 12 1 -0.000005802 -0.000002905 -0.000007046 13 1 0.000011415 0.000002440 0.000007924 14 1 0.000011594 -0.000002609 0.000007965 15 1 -0.000015593 -0.000000019 -0.000011308 16 1 -0.000015559 -0.000000077 -0.000011463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085961 RMS 0.000028269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086013 RMS 0.000015341 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 --- -0.09578 0.00173 0.01116 0.01184 0.01222 Eigenvalues --- 0.01773 0.02021 0.02445 0.02949 0.03089 Eigenvalues --- 0.03322 0.03446 0.03589 0.04543 0.04688 Eigenvalues --- 0.04857 0.05282 0.05368 0.05524 0.06492 Eigenvalues --- 0.06675 0.06757 0.08098 0.10013 0.11563 Eigenvalues --- 0.11658 0.13403 0.15901 0.34580 0.34603 Eigenvalues --- 0.34654 0.34677 0.35452 0.36044 0.36502 Eigenvalues --- 0.36921 0.37149 0.37434 0.46872 0.60934 Eigenvalues --- 0.61227 0.727231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.57791 -0.15627 -0.00421 -0.00573 -0.13017 R6 R7 R8 R9 R10 1 -0.00112 -0.00776 0.57796 -0.13018 -0.00112 R11 R12 R13 R14 R15 1 -0.00776 -0.00422 -0.00573 0.00253 0.13457 R16 A1 A2 A3 A4 1 0.00253 -0.01103 -0.08137 -0.07958 0.03388 A5 A6 A7 A8 A9 1 0.05063 -0.01445 -0.02988 -0.02567 -0.10204 A10 A11 A12 A13 A14 1 0.03044 0.03046 0.00047 -0.02989 -0.02562 A15 A16 A17 A18 A19 1 -0.10204 0.03040 0.03046 0.00049 -0.01103 A20 A21 A22 A23 A24 1 0.03388 0.05063 -0.08137 -0.07957 -0.01445 A25 A26 A27 A28 A29 1 0.01089 0.03473 -0.04312 0.03473 0.01087 A30 D1 D2 D3 D4 1 -0.04310 0.01762 0.00410 0.02776 0.01608 D5 D6 D7 D8 D9 1 0.00255 0.02621 -0.00069 -0.01421 0.00945 D10 D11 D12 D13 D14 1 0.00000 -0.09292 0.08225 0.09293 0.00000 D15 D16 D17 D18 D19 1 0.17518 -0.08225 -0.17517 0.00000 0.00727 D20 D21 D22 D23 D24 1 0.01915 -0.03246 -0.02057 0.14066 0.15255 D25 D26 D27 D28 D29 1 -0.01763 -0.01608 0.00068 -0.00413 -0.00258 D30 D31 D32 D33 D34 1 0.01418 -0.02777 -0.02622 -0.00946 -0.01915 D35 D36 D37 D38 D39 1 -0.00727 0.02053 0.03241 -0.15256 -0.14067 D40 D41 D42 D43 1 0.00001 -0.01700 0.01702 0.00001 Angle between quadratic step and forces= 64.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018878 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00478 0.00000 0.00000 -0.00002 -0.00002 4.00476 R2 2.61321 0.00009 0.00000 0.00016 0.00016 2.61337 R3 2.07800 0.00000 0.00000 -0.00002 -0.00002 2.07799 R4 2.07910 0.00000 0.00000 -0.00002 -0.00002 2.07909 R5 2.61124 0.00007 0.00000 0.00012 0.00012 2.61137 R6 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R7 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 R8 4.00474 0.00000 0.00000 0.00002 0.00002 4.00476 R9 2.61125 0.00007 0.00000 0.00012 0.00012 2.61137 R10 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R11 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 R12 2.07801 0.00000 0.00000 -0.00002 -0.00002 2.07799 R13 2.07911 0.00000 0.00000 -0.00002 -0.00002 2.07909 R14 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R15 2.64088 -0.00002 0.00000 -0.00007 -0.00007 2.64081 R16 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 A1 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A2 1.58618 -0.00001 0.00000 -0.00031 -0.00031 1.58587 A3 1.57363 0.00001 0.00000 0.00026 0.00026 1.57389 A4 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A5 2.09427 0.00000 0.00000 -0.00004 -0.00004 2.09422 A6 2.01190 0.00000 0.00000 0.00008 0.00008 2.01197 A7 1.73393 0.00000 0.00000 -0.00001 -0.00001 1.73392 A8 1.77356 0.00001 0.00000 0.00029 0.00029 1.77385 A9 1.55138 -0.00001 0.00000 -0.00024 -0.00024 1.55114 A10 2.09442 0.00000 0.00000 -0.00005 -0.00005 2.09437 A11 2.11604 0.00000 0.00000 0.00006 0.00006 2.11610 A12 2.00267 0.00000 0.00000 -0.00003 -0.00003 2.00265 A13 1.73394 0.00000 0.00000 -0.00002 -0.00002 1.73392 A14 1.77356 0.00001 0.00000 0.00029 0.00029 1.77385 A15 1.55139 -0.00001 0.00000 -0.00025 -0.00025 1.55114 A16 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09437 A17 2.11604 0.00000 0.00000 0.00006 0.00006 2.11610 A18 2.00267 0.00000 0.00000 -0.00003 -0.00003 2.00265 A19 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A20 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A21 2.09426 0.00000 0.00000 -0.00004 -0.00004 2.09422 A22 1.58618 -0.00001 0.00000 -0.00031 -0.00031 1.58587 A23 1.57365 0.00001 0.00000 0.00024 0.00024 1.57389 A24 2.01190 0.00000 0.00000 0.00008 0.00008 2.01197 A25 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08819 A26 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11506 A27 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A28 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11506 A29 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08819 A30 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 D1 -0.90465 0.00000 0.00000 -0.00003 -0.00003 -0.90468 D2 -3.05924 0.00000 0.00000 -0.00007 -0.00007 -3.05931 D3 1.21593 0.00000 0.00000 -0.00001 -0.00001 1.21592 D4 1.23382 0.00000 0.00000 -0.00017 -0.00017 1.23365 D5 -0.92077 0.00000 0.00000 -0.00021 -0.00021 -0.92098 D6 -2.92878 0.00000 0.00000 -0.00015 -0.00015 -2.92893 D7 -3.03736 0.00000 0.00000 -0.00009 -0.00009 -3.03746 D8 1.09124 0.00000 0.00000 -0.00013 -0.00013 1.09110 D9 -0.91678 0.00000 0.00000 -0.00007 -0.00007 -0.91685 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 1.80129 -0.00001 0.00000 -0.00041 -0.00041 1.80088 D12 -1.78536 -0.00001 0.00000 -0.00028 -0.00028 -1.78563 D13 -1.80127 0.00001 0.00000 0.00040 0.00040 -1.80088 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 2.69655 0.00001 0.00000 0.00012 0.00012 2.69667 D16 1.78535 0.00001 0.00000 0.00029 0.00029 1.78564 D17 -2.69656 -0.00001 0.00000 -0.00012 -0.00012 -2.69667 D18 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D19 -1.91951 0.00000 0.00000 0.00014 0.00014 -1.91937 D20 1.04295 0.00000 0.00000 0.00005 0.00005 1.04299 D21 -0.01168 0.00001 0.00000 0.00047 0.00047 -0.01121 D22 2.95078 0.00001 0.00000 0.00038 0.00038 2.95116 D23 2.71597 0.00001 0.00000 0.00042 0.00042 2.71639 D24 -0.60475 0.00001 0.00000 0.00033 0.00033 -0.60442 D25 0.90464 0.00000 0.00000 0.00004 0.00004 0.90468 D26 -1.23383 0.00000 0.00000 0.00018 0.00018 -1.23365 D27 3.03736 0.00000 0.00000 0.00010 0.00010 3.03745 D28 3.05923 0.00000 0.00000 0.00008 0.00008 3.05931 D29 0.92076 0.00000 0.00000 0.00022 0.00022 0.92098 D30 -1.09124 0.00000 0.00000 0.00014 0.00014 -1.09111 D31 -1.21595 0.00000 0.00000 0.00002 0.00002 -1.21592 D32 2.92877 0.00000 0.00000 0.00016 0.00016 2.92893 D33 0.91677 0.00000 0.00000 0.00008 0.00008 0.91685 D34 -1.04295 0.00000 0.00000 -0.00004 -0.00004 -1.04299 D35 1.91950 0.00000 0.00000 -0.00013 -0.00013 1.91937 D36 -2.95079 -0.00001 0.00000 -0.00037 -0.00037 -2.95116 D37 0.01166 -0.00001 0.00000 -0.00045 -0.00045 0.01121 D38 0.60477 -0.00001 0.00000 -0.00034 -0.00034 0.60442 D39 -2.71596 -0.00001 0.00000 -0.00043 -0.00043 -2.71639 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.96464 0.00000 0.00000 0.00009 0.00009 -2.96455 D42 2.96464 0.00000 0.00000 -0.00009 -0.00009 2.96455 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-5.180396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3829 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3818 -DE/DX = 0.0001 ! ! R6 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1192 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3818 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3975 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9423 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.8813 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.1625 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0083 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.9926 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2732 -DE/DX = 0.0 ! ! A7 A(1,2,9) 99.3469 -DE/DX = 0.0 ! ! A8 A(1,2,14) 101.6172 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8875 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.0016 -DE/DX = 0.0 ! ! A11 A(9,2,15) 121.2403 -DE/DX = 0.0 ! ! A12 A(14,2,15) 114.7448 -DE/DX = 0.0 ! ! A13 A(4,3,11) 99.3474 -DE/DX = 0.0 ! ! A14 A(4,3,13) 101.6172 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8881 -DE/DX = 0.0 ! ! A16 A(11,3,13) 120.0013 -DE/DX = 0.0 ! ! A17 A(11,3,16) 121.2402 -DE/DX = 0.0 ! ! A18 A(13,3,16) 114.7447 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9426 -DE/DX = 0.0 ! ! A20 A(1,4,7) 120.0082 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.9924 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.8814 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.1635 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2731 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.6454 -DE/DX = 0.0 ! ! A26 A(2,9,11) 121.1846 -DE/DX = 0.0 ! ! A27 A(10,9,11) 118.3922 -DE/DX = 0.0 ! ! A28 A(3,11,9) 121.1846 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.6454 -DE/DX = 0.0 ! ! A30 A(9,11,12) 118.3923 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -51.8329 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.2814 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 69.6679 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 70.6925 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.7561 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -167.8067 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -174.0282 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.5232 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -52.5274 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.2061 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.2933 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.2053 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0005 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.501 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.2929 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.5014 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0008 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -109.98 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 59.7563 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) -0.6691 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 169.0672 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 155.6138 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -34.6498 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 51.8323 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -70.693 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 174.0278 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.2808 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.7555 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.5237 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) -69.6685 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) 167.8062 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) 52.527 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -59.7568 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 109.9794 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -169.0679 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) 0.6683 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 34.6505 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -155.6133 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -169.8613 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 169.8614 -DE/DX = 0.0 ! ! 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