Entering Link 1 = C:\G03W\l1.exe PID= 4416. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 24-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\gn08\comp lab mod3\diels alder\frozen\am1ts1111.chk ----------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq ram1 geom=connectivity ----------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28999 -0.6782 -0.27057 C 0.31408 -1.41254 0.47839 C 0.31404 1.41255 0.47839 C 1.28997 0.67824 -0.27057 H 0.23552 2.49313 0.28684 H 0.23558 -2.49312 0.28682 C -1.42081 0.72006 -0.23629 C -1.42078 -0.72009 -0.23629 H -2.08588 1.21429 0.49087 H -2.08585 -1.21434 0.49087 H -1.39376 -1.2139 -1.22112 H -1.39379 1.21385 -1.22113 H 0.16472 1.12878 1.53349 H 0.16477 -1.12878 1.53349 H 1.97991 -1.23995 -0.91918 H 1.97987 1.24001 -0.91919 The following ModRedundant input section has been read: B 2 8 D B 3 7 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4327 estimate D2E/DX2 ! ! R2 R(1,4) 1.3564 estimate D2E/DX2 ! ! R3 R(1,15) 1.101 estimate D2E/DX2 ! ! R4 R(2,6) 1.1002 estimate D2E/DX2 ! ! R5 R(2,8) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R6 R(2,10) 2.4081 estimate D2E/DX2 ! ! R7 R(2,11) 2.4175 estimate D2E/DX2 ! ! R8 R(2,14) 1.1027 estimate D2E/DX2 ! ! R9 R(3,4) 1.4327 estimate D2E/DX2 ! ! R10 R(3,5) 1.1002 estimate D2E/DX2 ! ! R11 R(3,7) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,9) 2.4081 estimate D2E/DX2 ! ! R13 R(3,12) 2.4176 estimate D2E/DX2 ! ! R14 R(3,13) 1.1027 estimate D2E/DX2 ! ! R15 R(4,16) 1.101 estimate D2E/DX2 ! ! R16 R(5,7) 2.4821 estimate D2E/DX2 ! ! R17 R(6,8) 2.4821 estimate D2E/DX2 ! ! R18 R(7,8) 1.4402 estimate D2E/DX2 ! ! R19 R(7,9) 1.1024 estimate D2E/DX2 ! ! R20 R(7,12) 1.102 estimate D2E/DX2 ! ! R21 R(7,13) 2.411 estimate D2E/DX2 ! ! R22 R(8,10) 1.1024 estimate D2E/DX2 ! ! R23 R(8,11) 1.102 estimate D2E/DX2 ! ! R24 R(8,14) 2.411 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.8338 estimate D2E/DX2 ! ! A2 A(2,1,15) 118.248 estimate D2E/DX2 ! ! A3 A(4,1,15) 120.6781 estimate D2E/DX2 ! ! A4 A(1,2,6) 117.4501 estimate D2E/DX2 ! ! A5 A(1,2,14) 117.4206 estimate D2E/DX2 ! ! A6 A(6,2,14) 114.184 estimate D2E/DX2 ! ! A7 A(4,3,5) 117.4508 estimate D2E/DX2 ! ! A8 A(4,3,13) 117.4209 estimate D2E/DX2 ! ! A9 A(5,3,13) 114.1828 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.8338 estimate D2E/DX2 ! ! A11 A(1,4,16) 120.6784 estimate D2E/DX2 ! ! A12 A(3,4,16) 118.2477 estimate D2E/DX2 ! ! A13 A(8,7,9) 116.6358 estimate D2E/DX2 ! ! A14 A(8,7,12) 116.6201 estimate D2E/DX2 ! ! A15 A(9,7,12) 113.7893 estimate D2E/DX2 ! ! A16 A(7,8,10) 116.6355 estimate D2E/DX2 ! ! A17 A(7,8,11) 116.6211 estimate D2E/DX2 ! ! A18 A(10,8,11) 113.7879 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 168.1929 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -49.6614 estimate D2E/DX2 ! ! D3 D(15,1,2,6) -6.2149 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 135.9307 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,4,16) -174.2713 estimate D2E/DX2 ! ! D7 D(15,1,4,3) 174.2718 estimate D2E/DX2 ! ! D8 D(15,1,4,16) 0.0004 estimate D2E/DX2 ! ! D9 D(5,3,4,1) -168.1944 estimate D2E/DX2 ! ! D10 D(5,3,4,16) 6.2131 estimate D2E/DX2 ! ! D11 D(13,3,4,1) 49.6607 estimate D2E/DX2 ! ! D12 D(13,3,4,16) -135.9318 estimate D2E/DX2 ! ! D13 D(9,7,8,10) 0.0008 estimate D2E/DX2 ! ! D14 D(9,7,8,11) 139.1251 estimate D2E/DX2 ! ! D15 D(12,7,8,10) -139.125 estimate D2E/DX2 ! ! D16 D(12,7,8,11) -0.0008 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 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 1.289988 -0.678204 -0.270573 2 6 0 0.314082 -1.412541 0.478391 3 6 0 0.314038 1.412548 0.478388 4 6 0 1.289966 0.678241 -0.270574 5 1 0 0.235515 2.493126 0.286838 6 1 0 0.235585 -2.493116 0.286816 7 6 0 -1.420808 0.720056 -0.236295 8 6 0 -1.420780 -0.720095 -0.236294 9 1 0 -2.085884 1.214286 0.490873 10 1 0 -2.085850 -1.214344 0.490870 11 1 0 -1.393759 -1.213900 -1.221123 12 1 0 -1.393794 1.213845 -1.221134 13 1 0 0.164718 1.128776 1.533485 14 1 0 0.164766 -1.128775 1.533487 15 1 0 1.979912 -1.239952 -0.919183 16 1 0 1.979867 1.240014 -0.919190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432686 0.000000 3 C 2.425833 2.825089 0.000000 4 C 1.356445 2.425833 1.432685 0.000000 5 H 3.388208 3.911151 1.100230 2.171724 0.000000 6 H 2.171717 1.100229 3.911146 3.388201 4.986242 7 C 3.050364 2.840526 2.000002 2.711313 2.482106 8 C 2.711308 2.000000 2.840516 3.050354 3.652638 9 H 3.944342 3.558119 2.408130 3.501930 2.658187 10 H 3.501931 2.408134 3.558115 3.944339 4.379007 11 H 2.897070 2.417546 3.564147 3.418497 4.320941 12 H 3.418494 3.564145 2.417550 2.897068 2.562262 13 H 2.790346 2.755689 1.102748 2.173429 1.849485 14 H 2.173424 1.102745 2.755692 2.790344 3.831098 15 H 1.101023 2.181281 3.429883 2.139201 4.293400 16 H 2.139204 3.429885 2.181279 1.101023 2.463241 6 7 8 9 10 6 H 0.000000 7 C 3.652637 0.000000 8 C 2.482094 1.440151 0.000000 9 H 4.379005 1.102435 2.170936 0.000000 10 H 2.658186 2.170934 1.102437 2.428630 0.000000 11 H 2.562233 2.170439 1.102027 3.050583 1.846594 12 H 4.320920 1.102028 2.170429 1.846607 3.050574 13 H 3.831097 2.411030 3.010688 2.481847 3.412083 14 H 1.849494 3.010706 2.411036 3.412097 2.481862 15 H 2.463236 3.984076 3.507320 4.954013 4.303409 16 H 4.293393 3.507319 3.984064 4.303402 4.954008 11 12 13 14 15 11 H 0.000000 12 H 2.427745 0.000000 13 H 3.937620 3.166090 0.000000 14 H 3.166090 3.937628 2.257551 0.000000 15 H 3.387257 4.182605 3.862820 3.053311 0.000000 16 H 4.182608 3.387247 3.053318 3.862820 2.479965 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 1.289988 -0.678204 -0.270573 2 6 0 0.314082 -1.412541 0.478391 3 6 0 0.314038 1.412548 0.478388 4 6 0 1.289966 0.678241 -0.270574 5 1 0 0.235515 2.493126 0.286838 6 1 0 0.235585 -2.493116 0.286816 7 6 0 -1.420808 0.720056 -0.236295 8 6 0 -1.420780 -0.720095 -0.236294 9 1 0 -2.085884 1.214286 0.490873 10 1 0 -2.085850 -1.214344 0.490870 11 1 0 -1.393759 -1.213900 -1.221123 12 1 0 -1.393794 1.213845 -1.221134 13 1 0 0.164718 1.128776 1.533485 14 1 0 0.164766 -1.128775 1.533487 15 1 0 1.979912 -1.239952 -0.919183 16 1 0 1.979867 1.240014 -0.919190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4266158 3.8834828 2.4416223 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 124.5759852397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.704D+00 DiagD=T ESCF= 8.875751 Diff= 0.454D+01 RMSDP= 0.243D+00. It= 2 PL= 0.540D-01 DiagD=T ESCF= 3.076469 Diff=-0.580D+01 RMSDP= 0.627D-02. It= 3 PL= 0.147D-01 DiagD=F ESCF= 2.679986 Diff=-0.396D+00 RMSDP= 0.263D-02. It= 4 PL= 0.106D-02 DiagD=F ESCF= 2.629972 Diff=-0.500D-01 RMSDP= 0.423D-03. It= 5 PL= 0.449D-03 DiagD=F ESCF= 2.641725 Diff= 0.118D-01 RMSDP= 0.263D-03. It= 6 PL= 0.205D-03 DiagD=F ESCF= 2.641359 Diff=-0.366D-03 RMSDP= 0.331D-03. It= 7 PL= 0.552D-04 DiagD=F ESCF= 2.640958 Diff=-0.401D-03 RMSDP= 0.619D-04. It= 8 PL= 0.392D-04 DiagD=F ESCF= 2.641105 Diff= 0.147D-03 RMSDP= 0.410D-04. 3-point extrapolation. It= 9 PL= 0.282D-04 DiagD=F ESCF= 2.641097 Diff=-0.842D-05 RMSDP= 0.868D-04. It= 10 PL= 0.117D-03 DiagD=F ESCF= 2.641091 Diff=-0.581D-05 RMSDP= 0.526D-04. It= 11 PL= 0.374D-04 DiagD=F ESCF= 2.641101 Diff= 0.105D-04 RMSDP= 0.357D-04. It= 12 PL= 0.259D-04 DiagD=F ESCF= 2.641095 Diff=-0.640D-05 RMSDP= 0.750D-04. It= 13 PL= 0.111D-05 DiagD=F ESCF= 2.641078 Diff=-0.168D-04 RMSDP= 0.452D-06. It= 14 PL= 0.622D-06 DiagD=F ESCF= 2.641090 Diff= 0.115D-04 RMSDP= 0.456D-06. It= 15 PL= 0.298D-06 DiagD=F ESCF= 2.641090 Diff=-0.107D-08 RMSDP= 0.553D-06. It= 16 PL= 0.109D-06 DiagD=F ESCF= 2.641090 Diff=-0.111D-08 RMSDP= 0.111D-06. It= 17 PL= 0.769D-07 DiagD=F ESCF= 2.641090 Diff= 0.381D-09 RMSDP= 0.736D-07. Energy= 0.097060159798 NIter= 18. Dipole moment= -0.176616 -0.000004 0.024063 ********************************************************************** 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 -- -1.35671 -1.15814 -1.09042 -0.89668 -0.81288 Alpha occ. eigenvalues -- -0.67911 -0.61282 -0.58006 -0.51930 -0.50288 Alpha occ. eigenvalues -- -0.49044 -0.48061 -0.45738 -0.43365 -0.42375 Alpha occ. eigenvalues -- -0.33918 -0.33300 Alpha virt. eigenvalues -- 0.03526 0.04576 0.11231 0.15474 0.15721 Alpha virt. eigenvalues -- 0.16379 0.16810 0.17251 0.17311 0.18252 Alpha virt. eigenvalues -- 0.18648 0.18816 0.19426 0.19879 0.20094 Alpha virt. eigenvalues -- 0.21669 0.22336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162116 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.905361 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905361 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.184424 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.184425 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.907676 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.907679 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.904538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904537 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.898420 0.000000 0.000000 0.000000 14 H 0.000000 0.898418 0.000000 0.000000 15 H 0.000000 0.000000 0.878672 0.000000 16 H 0.000000 0.000000 0.000000 0.878672 Mulliken atomic charges: 1 1 C -0.162117 2 C -0.158791 3 C -0.158793 4 C -0.162116 5 H 0.094639 6 H 0.094639 7 C -0.184424 8 C -0.184425 9 H 0.092324 10 H 0.092321 11 H 0.095462 12 H 0.095463 13 H 0.101580 14 H 0.101582 15 H 0.121328 16 H 0.121328 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040789 2 C 0.037430 3 C 0.037426 4 C -0.040788 5 H 0.000000 6 H 0.000000 7 C 0.003363 8 C 0.003358 9 H 0.000000 10 H 0.000000 11 H 0.000000 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 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000985 0.000001306 -0.000000760 2 6 -0.047128636 0.018812510 -0.019415161 3 6 -0.047128767 -0.018812876 -0.019411666 4 6 0.000000410 -0.000000014 -0.000000881 5 1 -0.000000564 0.000000555 -0.000001286 6 1 -0.000000624 -0.000001288 0.000000343 7 6 0.047131230 0.018807351 0.019414590 8 6 0.047127876 -0.018808449 0.019417694 9 1 -0.000000621 0.000001522 -0.000000602 10 1 0.000000560 -0.000000834 -0.000000289 11 1 -0.000000478 -0.000001027 -0.000001808 12 1 -0.000001405 0.000002425 -0.000000347 13 1 0.000000288 -0.000000258 -0.000000671 14 1 -0.000000666 -0.000000289 0.000000827 15 1 0.000000146 0.000000487 -0.000000214 16 1 0.000000267 -0.000001123 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.047131230 RMS 0.015684163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028065598 RMS 0.007251221 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00067748 RMS(Int)= 0.00048046 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00048046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289169 -0.677961 -0.270678 2 6 0 0.313454 -1.412331 0.478625 3 6 0 0.314194 1.412875 0.478713 4 6 0 1.289535 0.678444 -0.270691 5 1 0 0.235629 2.493390 0.287273 6 1 0 0.235667 -2.493266 0.286984 7 6 0 -1.420107 0.719713 -0.236256 8 6 0 -1.420123 -0.720478 -0.236315 9 1 0 -2.085575 1.213850 0.490695 10 1 0 -2.086111 -1.214361 0.490591 11 1 0 -1.393268 -1.213918 -1.221552 12 1 0 -1.392928 1.213400 -1.221232 13 1 0 0.165128 1.129060 1.533775 14 1 0 0.164789 -1.128678 1.533935 15 1 0 1.978788 -1.239824 -0.919513 16 1 0 1.979322 1.240052 -0.919569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432750 0.000000 3 C 2.425647 2.825206 0.000000 4 C 1.356405 2.426014 1.432580 0.000000 5 H 3.388027 3.911180 1.100152 2.171652 0.000000 6 H 2.171678 1.100545 3.911632 3.388419 4.986656 7 C 3.048746 2.839348 1.999864 2.710175 2.482232 8 C 2.709843 1.998771 2.840830 3.049657 3.653027 9 H 3.943037 3.557009 2.408038 3.501106 2.658307 10 H 3.501396 2.407748 3.558648 3.944268 4.379411 11 H 2.896011 2.417203 3.564600 3.417982 4.321342 12 H 3.416789 3.563105 2.417410 2.895741 2.562452 13 H 2.790134 2.755723 1.102691 2.173349 1.849361 14 H 2.173477 1.102833 2.755959 2.790595 3.831262 15 H 1.101023 2.181258 3.429683 2.139110 4.293230 16 H 2.139193 3.430043 2.181218 1.101023 2.463288 6 7 8 9 10 6 H 0.000000 7 C 3.652205 0.000000 8 C 2.481584 1.440191 0.000000 9 H 4.378627 1.102487 2.170944 0.000000 10 H 2.658516 2.170832 1.102657 2.428212 0.000000 11 H 2.562390 2.170359 1.102224 3.050432 1.847015 12 H 4.320464 1.102108 2.170412 1.846742 3.050388 13 H 3.831542 2.411130 3.011151 2.482111 3.412907 14 H 1.849868 3.010320 2.410883 3.411735 2.482431 15 H 2.462767 3.982350 3.505578 4.952601 4.302609 16 H 4.293457 3.506249 3.983307 4.302664 4.953831 11 12 13 14 15 11 H 0.000000 12 H 2.427318 0.000000 13 H 3.938270 3.166184 0.000000 14 H 3.166626 3.937355 2.257738 0.000000 15 H 3.385656 4.180648 3.862589 3.053253 0.000000 16 H 4.181809 3.385820 3.053280 3.863042 2.479876 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 -1.286666 0.682801 -0.270717 2 6 0 -0.308214 1.413520 0.478586 3 6 0 -0.319510 -1.411663 0.478675 4 6 0 -1.292101 -0.673593 -0.270730 5 1 0 -0.244983 -2.492464 0.287234 6 1 0 -0.226389 2.494157 0.286946 7 6 0 1.417368 -0.724986 -0.236295 8 6 0 1.422765 0.715195 -0.236353 9 1 0 2.080986 -1.221607 0.490656 10 1 0 2.090595 1.206586 0.490552 11 1 0 1.397755 1.208731 -1.221591 12 1 0 1.388345 -1.218568 -1.221271 13 1 0 -0.169385 -1.128407 1.533737 14 1 0 -0.160610 1.129314 1.533896 15 1 0 -1.974182 1.247237 -0.919551 16 1 0 -1.983981 -1.232620 -0.919608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4259658 3.8860525 2.4427387 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 124.5866131075 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= 0.732D+00 DiagD=T ESCF= 98.922018 Diff= 0.946D+02 RMSDP= 0.243D+00. It= 2 PL= 0.577D-01 DiagD=T ESCF= 19.330732 Diff=-0.796D+02 RMSDP= 0.453D-01. It= 3 PL= 0.331D-01 DiagD=F ESCF= 5.367060 Diff=-0.140D+02 RMSDP= 0.455D-01. It= 4 PL= 0.801D-02 DiagD=F ESCF= -2.375990 Diff=-0.774D+01 RMSDP= 0.889D-02. It= 5 PL= 0.767D-02 DiagD=F ESCF= 2.780985 Diff= 0.516D+01 RMSDP= 0.471D-02. It= 6 PL= 0.318D-02 DiagD=F ESCF= 2.653397 Diff=-0.128D+00 RMSDP= 0.245D-02. It= 7 PL= 0.659D-03 DiagD=F ESCF= 2.626957 Diff=-0.264D-01 RMSDP= 0.199D-03. It= 8 PL= 0.182D-03 DiagD=F ESCF= 2.637337 Diff= 0.104D-01 RMSDP= 0.981D-04. It= 9 PL= 0.649D-04 DiagD=F ESCF= 2.637282 Diff=-0.543D-04 RMSDP= 0.440D-04. It= 10 PL= 0.121D-04 DiagD=F ESCF= 2.637274 Diff=-0.855D-05 RMSDP= 0.560D-05. It= 11 PL= 0.448D-05 DiagD=F ESCF= 2.637277 Diff= 0.290D-05 RMSDP= 0.286D-05. It= 12 PL= 0.224D-05 DiagD=F ESCF= 2.637277 Diff=-0.421D-07 RMSDP= 0.278D-05. It= 13 PL= 0.702D-06 DiagD=F ESCF= 2.637277 Diff=-0.277D-07 RMSDP= 0.548D-06. It= 14 PL= 0.378D-06 DiagD=F ESCF= 2.637277 Diff= 0.109D-07 RMSDP= 0.273D-06. It= 15 PL= 0.214D-06 DiagD=F ESCF= 2.637277 Diff=-0.356D-09 RMSDP= 0.383D-06. It= 16 PL= 0.598D-07 DiagD=F ESCF= 2.637277 Diff=-0.483D-09 RMSDP= 0.558D-07. Energy= 0.096920034326 NIter= 17. Dipole moment= 0.176645 -0.000530 0.024054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120482 0.000011611 -0.000031017 2 6 -0.047258541 0.018681832 -0.019494256 3 6 -0.047293433 -0.018849178 -0.019413519 4 6 0.000131705 -0.000090041 -0.000050650 5 1 -0.000009664 0.000050186 -0.000015257 6 1 -0.000010647 0.000185190 0.000059107 7 6 0.047103977 0.019017709 0.019432508 8 6 0.047148536 -0.018997505 0.019502999 9 1 0.000006901 -0.000009177 -0.000033017 10 1 0.000076379 0.000028152 -0.000105975 11 1 -0.000012155 0.000023679 0.000118052 12 1 -0.000016541 -0.000010195 0.000045414 13 1 0.000001357 -0.000007096 0.000041677 14 1 -0.000001790 -0.000028064 -0.000054593 15 1 0.000006529 -0.000004050 -0.000000997 16 1 0.000006906 -0.000003051 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.047293433 RMS 0.015714719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028069149 RMS 0.007241214 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00067749 RMS(Int)= 0.00048046 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00048046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289557 -0.678407 -0.270689 2 6 0 0.314238 -1.412867 0.478716 3 6 0 0.313410 1.412338 0.478622 4 6 0 1.289147 0.677999 -0.270680 5 1 0 0.235597 2.493277 0.287006 6 1 0 0.235699 -2.493379 0.287251 7 6 0 -1.420151 0.720440 -0.236316 8 6 0 -1.420079 -0.719751 -0.236255 9 1 0 -2.086146 1.214303 0.490593 10 1 0 -2.085541 -1.213909 0.490692 11 1 0 -1.392894 -1.213455 -1.221221 12 1 0 -1.393303 1.213863 -1.221564 13 1 0 0.164742 1.128679 1.533933 14 1 0 0.165176 -1.129059 1.533777 15 1 0 1.979367 -1.239990 -0.919562 16 1 0 1.978743 1.239886 -0.919520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432581 0.000000 3 C 2.426014 2.825206 0.000000 4 C 1.356405 2.425647 1.432749 0.000000 5 H 3.388426 3.911636 1.100545 2.171685 0.000000 6 H 2.171645 1.100152 3.911176 3.388020 4.986656 7 C 3.049667 2.840841 1.998773 2.709848 2.481596 8 C 2.710170 1.999862 2.839338 3.048737 3.652207 9 H 3.944270 3.558652 2.407744 3.501394 2.658517 10 H 3.501107 2.408042 3.557005 3.943034 4.378629 11 H 2.895743 2.417406 3.563107 3.416792 4.320485 12 H 3.417979 3.564598 2.417208 2.896009 2.562420 13 H 2.790597 2.755955 1.102835 2.173483 1.849858 14 H 2.173343 1.102688 2.755726 2.790132 3.831543 15 H 1.101023 2.181221 3.430041 2.139190 4.293463 16 H 2.139113 3.429685 2.181255 1.101023 2.462772 6 7 8 9 10 6 H 0.000000 7 C 3.653026 0.000000 8 C 2.482220 1.440191 0.000000 9 H 4.379409 1.102655 2.170834 0.000000 10 H 2.658306 2.170942 1.102490 2.428212 0.000000 11 H 2.562423 2.170422 1.102107 3.050396 1.846729 12 H 4.321321 1.102225 2.170348 1.847028 3.050424 13 H 3.831261 2.410876 3.010302 2.482415 3.411721 14 H 1.849370 3.011169 2.411136 3.412921 2.482127 15 H 2.463283 3.983320 3.506250 4.953836 4.302671 16 H 4.293223 3.505577 3.982338 4.302603 4.952596 11 12 13 14 15 11 H 0.000000 12 H 2.427318 0.000000 13 H 3.937346 3.166626 0.000000 14 H 3.166184 3.938279 2.257738 0.000000 15 H 3.385830 4.181806 3.863043 3.053272 0.000000 16 H 4.180650 3.385646 3.053260 3.862589 2.479876 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 1.292122 -0.673555 -0.270728 2 6 0 0.319555 -1.411655 0.478677 3 6 0 0.308170 1.413527 0.478584 4 6 0 1.286644 0.682839 -0.270718 5 1 0 0.226319 2.494168 0.286967 6 1 0 0.245054 -2.492454 0.287213 7 6 0 -1.422793 0.715156 -0.236355 8 6 0 -1.417340 -0.725025 -0.236294 9 1 0 -2.090629 1.206527 0.490555 10 1 0 -2.080951 -1.221665 0.490653 11 1 0 -1.388310 -1.218623 -1.221260 12 1 0 -1.397789 1.208676 -1.221602 13 1 0 0.160563 1.129315 1.533894 14 1 0 0.169433 -1.128406 1.533739 15 1 0 1.984026 -1.232558 -0.919601 16 1 0 1.974135 1.247299 -0.919558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4259659 3.8860525 2.4427388 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 124.5866132503 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= 0.732D+00 DiagD=T ESCF= 98.933619 Diff= 0.946D+02 RMSDP= 0.243D+00. It= 2 PL= 0.578D-01 DiagD=T ESCF= 19.332397 Diff=-0.796D+02 RMSDP= 0.453D-01. It= 3 PL= 0.331D-01 DiagD=F ESCF= 5.367164 Diff=-0.140D+02 RMSDP= 0.455D-01. It= 4 PL= 0.811D-02 DiagD=F ESCF= -2.376625 Diff=-0.774D+01 RMSDP= 0.890D-02. It= 5 PL= 0.767D-02 DiagD=F ESCF= 2.781034 Diff= 0.516D+01 RMSDP= 0.471D-02. It= 6 PL= 0.318D-02 DiagD=F ESCF= 2.653399 Diff=-0.128D+00 RMSDP= 0.245D-02. It= 7 PL= 0.658D-03 DiagD=F ESCF= 2.626954 Diff=-0.264D-01 RMSDP= 0.199D-03. It= 8 PL= 0.184D-03 DiagD=F ESCF= 2.637337 Diff= 0.104D-01 RMSDP= 0.982D-04. It= 9 PL= 0.651D-04 DiagD=F ESCF= 2.637282 Diff=-0.543D-04 RMSDP= 0.440D-04. It= 10 PL= 0.123D-04 DiagD=F ESCF= 2.637274 Diff=-0.856D-05 RMSDP= 0.559D-05. It= 11 PL= 0.462D-05 DiagD=F ESCF= 2.637277 Diff= 0.291D-05 RMSDP= 0.285D-05. It= 12 PL= 0.226D-05 DiagD=F ESCF= 2.637277 Diff=-0.421D-07 RMSDP= 0.277D-05. It= 13 PL= 0.737D-06 DiagD=F ESCF= 2.637277 Diff=-0.276D-07 RMSDP= 0.546D-06. It= 14 PL= 0.392D-06 DiagD=F ESCF= 2.637277 Diff= 0.109D-07 RMSDP= 0.272D-06. It= 15 PL= 0.232D-06 DiagD=F ESCF= 2.637277 Diff=-0.376D-09 RMSDP= 0.378D-06. It= 16 PL= 0.521D-07 DiagD=F ESCF= 2.637277 Diff=-0.472D-09 RMSDP= 0.563D-07. Energy= 0.096920035120 NIter= 17. Dipole moment= -0.176645 -0.000537 0.024054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132275 0.000091341 -0.000050521 2 6 -0.047293285 0.018848805 -0.019417007 3 6 -0.047258701 -0.018682195 -0.019490769 4 6 0.000119918 -0.000010324 -0.000031149 5 1 -0.000010583 -0.000185927 0.000057480 6 1 -0.000009723 -0.000050918 -0.000013635 7 6 0.047151899 0.018996419 0.019499897 8 6 0.047100617 -0.019018814 0.019435607 9 1 0.000075199 -0.000027463 -0.000106291 10 1 0.000008079 0.000009865 -0.000032702 11 1 -0.000015616 0.000011597 0.000043957 12 1 -0.000013079 -0.000022278 0.000119512 13 1 -0.000000833 0.000027514 -0.000056085 14 1 0.000000401 0.000006550 0.000043176 15 1 0.000006784 0.000002414 -0.000000919 16 1 0.000006650 0.000003414 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.047293285 RMS 0.015714720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028069308 RMS 0.007241216 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.07169 -0.02521 0.01573 0.01866 0.01878 Eigenvalues --- 0.02200 0.02203 0.02328 0.02328 0.02527 Eigenvalues --- 0.02668 0.02713 0.02818 0.02939 0.05303 Eigenvalues --- 0.05468 0.12101 0.14382 0.15200 0.15225 Eigenvalues --- 0.15957 0.15960 0.16000 0.16000 0.16097 Eigenvalues --- 0.16190 0.17289 0.21974 0.30588 0.31026 Eigenvalues --- 0.31840 0.32519 0.33431 0.33436 0.33560 Eigenvalues --- 0.33569 0.33639 0.33859 0.38955 0.40528 Eigenvalues --- 0.42705 0.527171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06855 0.03943 -0.00401 -0.03404 0.40410 R6 R7 R8 R9 R10 1 0.11484 0.13631 -0.03871 -0.06708 -0.03031 R11 R12 R13 R14 R15 1 0.37303 0.10788 0.13213 -0.03739 -0.00405 R16 R17 R18 R19 R20 1 0.19890 0.22478 -0.11294 -0.01723 -0.01954 R21 R22 R23 R24 A1 1 0.27727 -0.01808 -0.02005 0.28569 0.07109 A2 A3 A4 A5 A6 1 -0.03663 -0.03144 0.07044 0.08558 0.04387 A7 A8 A9 A10 A11 1 0.06285 0.08177 0.04146 0.07338 -0.03250 A12 A13 A14 A15 A16 1 -0.03775 0.06595 0.06688 0.01383 0.06890 A17 A18 D1 D2 D3 1 0.06902 0.01454 -0.09942 0.21959 -0.13249 D4 D5 D6 D7 D8 1 0.18652 -0.00128 -0.03626 0.03250 -0.00249 D9 D10 D11 D12 D13 1 0.08240 0.11665 -0.21479 -0.18054 -0.00451 D14 D15 D16 1 0.20649 -0.20741 0.00359 RFO step: Lambda0=1.954145614D-02 Lambda=-2.54515516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.036 Iteration 1 RMS(Cart)= 0.03876153 RMS(Int)= 0.00156274 Iteration 2 RMS(Cart)= 0.00177470 RMS(Int)= 0.00067423 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00067423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70738 -0.00084 0.00000 -0.00034 -0.00049 2.70689 R2 2.56331 -0.00165 0.00000 0.00045 0.00022 2.56353 R3 2.08063 0.00000 0.00000 -0.00047 -0.00047 2.08017 R4 2.07913 0.00487 0.00000 -0.00113 -0.00140 2.07773 R5 3.77945 -0.02807 0.00000 0.09993 0.09962 3.87908 R6 4.55071 -0.00983 0.00000 0.10181 0.10172 4.65244 R7 4.56850 -0.00992 0.00000 0.08122 0.08106 4.64956 R8 2.08389 0.00062 0.00000 -0.00194 -0.00205 2.08184 R9 2.70738 -0.00085 0.00000 -0.00154 -0.00162 2.70576 R10 2.07913 0.00487 0.00000 0.00126 0.00106 2.08020 R11 3.77946 -0.02807 0.00000 -0.10386 -0.10374 3.67571 R12 4.55071 -0.00983 0.00000 -0.10637 -0.10652 4.44419 R13 4.56851 -0.00992 0.00000 -0.08429 -0.08437 4.48414 R14 2.08389 0.00062 0.00000 0.00101 0.00107 2.08496 R15 2.08063 0.00000 0.00000 0.00035 0.00035 2.08099 R16 4.69050 -0.00789 0.00000 -0.02625 -0.02595 4.66455 R17 4.69048 -0.00789 0.00000 0.02913 0.02958 4.72005 R18 2.72149 0.00165 0.00000 -0.00145 -0.00122 2.72027 R19 2.08330 0.00558 0.00000 0.00912 0.00921 2.09251 R20 2.08253 0.00570 0.00000 0.00710 0.00715 2.08968 R21 4.55619 -0.00109 0.00000 -0.03749 -0.03758 4.51860 R22 2.08330 0.00558 0.00000 -0.00864 -0.00859 2.07471 R23 2.08253 0.00570 0.00000 -0.00667 -0.00658 2.07595 R24 4.55620 -0.00109 0.00000 0.05602 0.05620 4.61240 A1 2.10895 0.00157 0.00000 0.00116 0.00058 2.10953 A2 2.06382 -0.00082 0.00000 0.00165 0.00193 2.06575 A3 2.10623 -0.00056 0.00000 -0.00262 -0.00235 2.10388 A4 2.04989 -0.00449 0.00000 0.01633 0.01610 2.06599 A5 2.04938 -0.00025 0.00000 0.01180 0.01140 2.06078 A6 1.99289 0.00045 0.00000 0.00424 0.00364 1.99652 A7 2.04990 -0.00449 0.00000 -0.01524 -0.01537 2.03454 A8 2.04938 -0.00025 0.00000 -0.00840 -0.00874 2.04064 A9 1.99287 0.00045 0.00000 -0.00180 -0.00218 1.99069 A10 2.10895 0.00157 0.00000 0.00209 0.00158 2.11053 A11 2.10623 -0.00056 0.00000 0.00141 0.00165 2.10789 A12 2.06381 -0.00082 0.00000 -0.00316 -0.00290 2.06091 A13 2.03568 -0.00640 0.00000 -0.03019 -0.03191 2.00377 A14 2.03541 -0.00652 0.00000 -0.02479 -0.02644 2.00897 A15 1.98600 0.00171 0.00000 -0.01339 -0.01563 1.97037 A16 2.03567 -0.00639 0.00000 0.02948 0.02777 2.06345 A17 2.03542 -0.00652 0.00000 0.02406 0.02231 2.05773 A18 1.98597 0.00172 0.00000 0.01332 0.01132 1.99729 D1 2.93552 0.00654 0.00000 -0.01947 -0.02000 2.91552 D2 -0.86676 0.00022 0.00000 0.03111 0.03132 -0.83544 D3 -0.10847 0.00430 0.00000 -0.02143 -0.02181 -0.13028 D4 2.37244 -0.00202 0.00000 0.02915 0.02950 2.40194 D5 0.00000 0.00000 0.00000 0.00140 0.00148 0.00148 D6 -3.04161 -0.00228 0.00000 -0.00254 -0.00238 -3.04398 D7 3.04162 0.00228 0.00000 0.00365 0.00358 3.04519 D8 0.00001 0.00000 0.00000 -0.00029 -0.00028 -0.00027 D9 -2.93555 -0.00654 0.00000 -0.02459 -0.02423 -2.95978 D10 0.10844 -0.00430 0.00000 -0.02049 -0.02023 0.08821 D11 0.86674 -0.00022 0.00000 0.01460 0.01461 0.88135 D12 -2.37246 0.00202 0.00000 0.01870 0.01861 -2.35385 D13 0.00001 0.00000 0.00000 -0.10834 -0.10812 -0.10811 D14 2.42819 -0.01438 0.00000 -0.01300 -0.01197 2.41622 D15 -2.42819 0.01438 0.00000 -0.01093 -0.01201 -2.44020 D16 -0.00001 0.00000 0.00000 0.08441 0.08415 0.08414 Item Value Threshold Converged? Maximum Force 0.028066 0.000450 NO RMS Force 0.007251 0.000300 NO Maximum Displacement 0.126474 0.001800 NO RMS Displacement 0.038908 0.001200 NO Predicted change in Energy=-1.345562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286724 -0.664083 -0.274060 2 6 0 0.325935 -1.408779 0.483671 3 6 0 0.301763 1.418405 0.487426 4 6 0 1.274117 0.692421 -0.272574 5 1 0 0.240799 2.501784 0.302176 6 1 0 0.229896 -2.486825 0.290099 7 6 0 -1.356771 0.696213 -0.227505 8 6 0 -1.470663 -0.738618 -0.248977 9 1 0 -2.040373 1.206014 0.478837 10 1 0 -2.128651 -1.218360 0.487408 11 1 0 -1.436973 -1.242394 -1.224618 12 1 0 -1.326866 1.179421 -1.221705 13 1 0 0.183888 1.136023 1.547457 14 1 0 0.154397 -1.117765 1.532264 15 1 0 1.977282 -1.216381 -0.929655 16 1 0 1.953061 1.262893 -0.925460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432426 0.000000 3 C 2.426266 2.827290 0.000000 4 C 1.356563 2.426108 1.431826 0.000000 5 H 3.383596 3.915698 1.100792 2.161453 0.000000 6 H 2.181181 1.099489 3.910873 3.393318 4.988635 7 C 2.973321 2.787160 1.945103 2.631277 2.468376 8 C 2.758508 2.052718 2.887305 3.095520 3.705817 9 H 3.890204 3.526553 2.351762 3.437185 2.629444 10 H 3.542857 2.461963 3.586006 3.975862 4.414530 11 H 2.942198 2.460443 3.610284 3.464088 4.377772 12 H 3.335775 3.512668 2.372905 2.811251 2.555080 13 H 2.788289 2.761854 1.103313 2.167463 1.849125 14 H 2.179632 1.101663 2.746919 2.790696 3.823835 15 H 1.100777 2.182077 3.428933 2.137691 4.284569 16 H 2.140459 3.430892 2.178811 1.101210 2.444132 6 7 8 9 10 6 H 0.000000 7 C 3.594045 0.000000 8 C 2.497745 1.439504 0.000000 9 H 4.338986 1.107307 2.153108 0.000000 10 H 2.685270 2.184602 1.097890 2.425996 0.000000 11 H 2.573214 2.181481 1.098545 3.043115 1.846626 12 H 4.260331 1.105811 2.155401 1.844355 3.051767 13 H 3.835114 2.391141 3.078797 2.468640 3.466217 14 H 1.850135 2.944645 2.440777 3.365512 2.512797 15 H 2.480965 3.907294 3.546817 4.898306 4.343588 16 H 4.302007 3.429761 4.023129 4.233533 4.981283 11 12 13 14 15 11 H 0.000000 12 H 2.424318 0.000000 13 H 3.996055 3.154762 0.000000 14 H 3.185653 3.880148 2.254033 0.000000 15 H 3.427072 4.091767 3.858258 3.064911 0.000000 16 H 4.225907 3.294337 3.043253 3.865635 2.479396 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 -1.114164 0.926118 -0.271804 2 6 0 -0.017630 1.442738 0.491453 3 6 0 -0.601074 -1.323663 0.477857 4 6 0 -1.393118 -0.401437 -0.278643 5 1 0 -0.773725 -2.393771 0.286013 6 1 0 0.308088 2.476118 0.304606 7 6 0 1.175483 -0.970323 -0.230959 8 6 0 1.594850 0.406684 -0.243498 9 1 0 1.732052 -1.619099 0.472922 10 1 0 2.338804 0.729678 0.496481 11 1 0 1.672358 0.911580 -1.216058 12 1 0 1.044809 -1.430076 -1.228140 13 1 0 -0.427754 -1.079318 1.539720 14 1 0 0.085010 1.115616 1.538408 15 1 0 -1.668519 1.617599 -0.924685 16 1 0 -2.177214 -0.809027 -0.935703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4277937 3.9003276 2.4557084 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 124.7235167252 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= 0.733D+00 DiagD=T ESCF= 100.713057 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.625D-01 DiagD=T ESCF= 20.001916 Diff=-0.807D+02 RMSDP= 0.464D-01. It= 3 PL= 0.346D-01 DiagD=F ESCF= 5.522133 Diff=-0.145D+02 RMSDP= 0.448D-01. It= 4 PL= 0.104D-01 DiagD=F ESCF= -2.049653 Diff=-0.757D+01 RMSDP= 0.818D-02. It= 5 PL= 0.732D-02 DiagD=F ESCF= 2.812552 Diff= 0.486D+01 RMSDP= 0.448D-02. It= 6 PL= 0.285D-02 DiagD=F ESCF= 2.699968 Diff=-0.113D+00 RMSDP= 0.223D-02. It= 7 PL= 0.610D-03 DiagD=F ESCF= 2.678234 Diff=-0.217D-01 RMSDP= 0.188D-03. It= 8 PL= 0.323D-03 DiagD=F ESCF= 2.686672 Diff= 0.844D-02 RMSDP= 0.977D-04. It= 9 PL= 0.141D-03 DiagD=F ESCF= 2.686620 Diff=-0.519D-04 RMSDP= 0.563D-04. It= 10 PL= 0.265D-04 DiagD=F ESCF= 2.686607 Diff=-0.124D-04 RMSDP= 0.100D-04. It= 11 PL= 0.143D-04 DiagD=F ESCF= 2.686612 Diff= 0.495D-05 RMSDP= 0.562D-05. It= 12 PL= 0.101D-04 DiagD=F ESCF= 2.686612 Diff=-0.156D-06 RMSDP= 0.840D-05. It= 13 PL= 0.293D-05 DiagD=F ESCF= 2.686612 Diff=-0.219D-06 RMSDP= 0.856D-06. It= 14 PL= 0.722D-06 DiagD=F ESCF= 2.686612 Diff= 0.132D-06 RMSDP= 0.363D-06. It= 15 PL= 0.326D-06 DiagD=F ESCF= 2.686612 Diff=-0.681D-09 RMSDP= 0.203D-06. It= 16 PL= 0.789D-07 DiagD=F ESCF= 2.686612 Diff=-0.177D-09 RMSDP= 0.475D-07. Energy= 0.098733106027 NIter= 17. Dipole moment= 0.168898 -0.052118 0.026617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002072068 -0.001975367 0.001302413 2 6 -0.046973966 0.014319692 -0.020479188 3 6 -0.046750879 -0.025012079 -0.019836157 4 6 0.005277036 -0.001664725 -0.000784801 5 1 -0.002340736 0.000118256 -0.000145581 6 1 0.002075188 0.000013858 0.000206143 7 6 0.031636909 0.027652638 0.017394264 8 6 0.059859488 -0.014537955 0.022588776 9 1 0.000077294 0.000327741 -0.000826342 10 1 -0.000492405 0.000268993 0.001119721 11 1 -0.000235883 0.000298821 -0.000884149 12 1 0.000398144 0.000379962 0.000564172 13 1 -0.000605492 0.000294503 0.000551162 14 1 0.000187546 0.000327770 -0.000432696 15 1 -0.000196608 -0.000372533 -0.000131149 16 1 0.000156433 -0.000439575 -0.000206588 ------------------------------------------------------------------- Cartesian Forces: Max 0.059859488 RMS 0.016114859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029315272 RMS 0.008037017 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07146 -0.02297 0.01573 0.01867 0.01879 Eigenvalues --- 0.02202 0.02216 0.02328 0.02352 0.02523 Eigenvalues --- 0.02597 0.02637 0.02907 0.03199 0.05331 Eigenvalues --- 0.11436 0.12426 0.14427 0.15282 0.15320 Eigenvalues --- 0.15960 0.15964 0.16000 0.16001 0.16192 Eigenvalues --- 0.16899 0.17995 0.22130 0.30532 0.31036 Eigenvalues --- 0.31819 0.32522 0.33435 0.33436 0.33561 Eigenvalues --- 0.33569 0.33640 0.35448 0.38949 0.41404 Eigenvalues --- 0.42823 0.527081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06905 0.03947 -0.00395 -0.03497 0.39115 R6 R7 R8 R9 R10 1 0.10017 0.12617 -0.03826 -0.06625 -0.02882 R11 R12 R13 R14 R15 1 0.38663 0.12584 0.14526 -0.03742 -0.00409 R16 R17 R18 R19 R20 1 0.19535 0.22614 -0.11285 -0.01919 -0.02091 R21 R22 R23 R24 A1 1 0.28248 -0.01638 -0.01893 0.27827 0.07099 A2 A3 A4 A5 A6 1 -0.03682 -0.03114 0.06500 0.07954 0.03760 A7 A8 A9 A10 A11 1 0.06781 0.08572 0.04536 0.07264 -0.03258 A12 A13 A14 A15 A16 1 -0.03716 0.07860 0.07802 0.02423 0.05736 A17 A18 D1 D2 D3 1 0.05880 0.00522 -0.10265 0.22112 -0.13675 D4 D5 D6 D7 D8 1 0.18701 -0.00447 -0.03831 0.03024 -0.00360 D9 D10 D11 D12 D13 1 0.07937 0.11236 -0.21339 -0.18040 0.00274 D14 D15 D16 1 0.20753 -0.20492 -0.00012 RFO step: Lambda0=1.933567028D-02 Lambda=-2.52422103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.124 Iteration 1 RMS(Cart)= 0.04571162 RMS(Int)= 0.00109161 Iteration 2 RMS(Cart)= 0.00103058 RMS(Int)= 0.00039400 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00039400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70689 -0.00582 0.00000 -0.00952 -0.00950 2.69740 R2 2.56353 -0.00195 0.00000 0.00146 0.00150 2.56504 R3 2.08017 0.00014 0.00000 -0.00053 -0.00053 2.07964 R4 2.07773 -0.00030 0.00000 -0.00654 -0.00655 2.07118 R5 3.87908 -0.02354 0.00000 0.13144 0.13133 4.01041 R6 4.65244 -0.01710 0.00000 0.04726 0.04731 4.69974 R7 4.64956 -0.01459 0.00000 0.05487 0.05503 4.70459 R8 2.08184 0.00114 0.00000 -0.00180 -0.00170 2.08014 R9 2.70576 0.00573 0.00000 0.00236 0.00239 2.70815 R10 2.08020 0.01166 0.00000 0.00756 0.00763 2.08782 R11 3.67571 -0.02932 0.00000 -0.10762 -0.10762 3.56809 R12 4.44419 -0.00052 0.00000 -0.04024 -0.04020 4.40398 R13 4.48414 -0.00367 0.00000 -0.04622 -0.04630 4.43784 R14 2.08496 0.00237 0.00000 0.00091 0.00079 2.08574 R15 2.08099 -0.00001 0.00000 0.00022 0.00022 2.08121 R16 4.66455 -0.01757 0.00000 -0.10011 -0.10021 4.56435 R17 4.72005 0.00012 0.00000 0.11379 0.11380 4.83386 R18 2.72027 0.00285 0.00000 -0.00481 -0.00485 2.71542 R19 2.09251 -0.00013 0.00000 -0.00001 -0.00004 2.09247 R20 2.08968 0.00182 0.00000 0.00109 0.00114 2.09082 R21 4.51860 -0.00310 0.00000 -0.03676 -0.03656 4.48204 R22 2.07471 0.01059 0.00000 0.00059 0.00057 2.07528 R23 2.07595 0.00887 0.00000 -0.00073 -0.00082 2.07513 R24 4.61240 -0.00271 0.00000 0.08590 0.08570 4.69809 A1 2.10953 -0.00103 0.00000 0.00118 0.00125 2.11078 A2 2.06575 0.00040 0.00000 0.00199 0.00193 2.06767 A3 2.10388 0.00082 0.00000 -0.00196 -0.00205 2.10183 A4 2.06599 -0.00186 0.00000 0.02546 0.02400 2.08999 A5 2.06078 -0.00152 0.00000 0.01498 0.01342 2.07420 A6 1.99652 0.00103 0.00000 0.01241 0.01075 2.00727 A7 2.03454 -0.00711 0.00000 -0.02013 -0.02063 2.01391 A8 2.04064 -0.00064 0.00000 -0.00751 -0.00783 2.03281 A9 1.99069 -0.00063 0.00000 -0.00712 -0.00771 1.98298 A10 2.11053 0.00120 0.00000 0.00181 0.00190 2.11243 A11 2.10789 -0.00072 0.00000 0.00080 0.00076 2.10865 A12 2.06091 -0.00039 0.00000 -0.00294 -0.00300 2.05791 A13 2.00377 0.00044 0.00000 0.00155 0.00158 2.00535 A14 2.00897 -0.00244 0.00000 -0.00218 -0.00225 2.00671 A15 1.97037 -0.00031 0.00000 -0.00690 -0.00691 1.96345 A16 2.06345 -0.00986 0.00000 0.00637 0.00624 2.06969 A17 2.05773 -0.00794 0.00000 0.00741 0.00736 2.06508 A18 1.99729 0.00295 0.00000 0.00333 0.00313 2.00042 D1 2.91552 0.00280 0.00000 -0.04502 -0.04534 2.87018 D2 -0.83544 -0.00085 0.00000 0.04944 0.04967 -0.78577 D3 -0.13028 0.00043 0.00000 -0.05931 -0.05970 -0.18999 D4 2.40194 -0.00322 0.00000 0.03514 0.03530 2.43725 D5 0.00148 -0.00343 0.00000 -0.03291 -0.03307 -0.03160 D6 -3.04398 -0.00452 0.00000 -0.02866 -0.02879 -3.07277 D7 3.04519 -0.00104 0.00000 -0.01808 -0.01821 3.02699 D8 -0.00027 -0.00213 0.00000 -0.01383 -0.01392 -0.01419 D9 -2.95978 -0.01040 0.00000 -0.05000 -0.04988 -3.00966 D10 0.08821 -0.00937 0.00000 -0.05395 -0.05385 0.03436 D11 0.88135 0.00142 0.00000 0.00087 0.00057 0.88192 D12 -2.35385 0.00246 0.00000 -0.00307 -0.00340 -2.35725 D13 -0.10811 0.01112 0.00000 -0.03067 -0.03076 -0.13887 D14 2.41622 -0.01266 0.00000 -0.00089 -0.00074 2.41548 D15 -2.44020 0.01378 0.00000 -0.01931 -0.01938 -2.45958 D16 0.08414 -0.01001 0.00000 0.01047 0.01063 0.09477 Item Value Threshold Converged? Maximum Force 0.029315 0.000450 NO RMS Force 0.008037 0.000300 NO Maximum Displacement 0.093592 0.001800 NO RMS Displacement 0.045836 0.001200 NO Predicted change in Energy=-1.751042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286158 -0.683258 -0.277135 2 6 0 0.375461 -1.444583 0.515637 3 6 0 0.260456 1.383191 0.484143 4 6 0 1.244139 0.673450 -0.278995 5 1 0 0.226513 2.474470 0.315019 6 1 0 0.247278 -2.515241 0.319368 7 6 0 -1.361088 0.740479 -0.238797 8 6 0 -1.454933 -0.693331 -0.251880 9 1 0 -2.065807 1.247528 0.448484 10 1 0 -2.097784 -1.184607 0.490691 11 1 0 -1.395159 -1.210508 -1.218733 12 1 0 -1.327954 1.215614 -1.237445 13 1 0 0.160440 1.096899 1.545392 14 1 0 0.192277 -1.137112 1.556593 15 1 0 1.973535 -1.220479 -0.947955 16 1 0 1.904031 1.257456 -0.939603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427401 0.000000 3 C 2.429366 2.830288 0.000000 4 C 1.357359 2.423243 1.433089 0.000000 5 H 3.383007 3.927010 1.104827 2.152228 0.000000 6 H 2.188893 1.096021 3.901936 3.394042 4.989756 7 C 3.006062 2.891241 1.888153 2.606398 2.415349 8 C 2.741226 2.122217 2.792173 3.025527 3.630922 9 H 3.935750 3.634799 2.330488 3.437227 2.603446 10 H 3.505991 2.486997 3.486392 3.900416 4.338440 11 H 2.890339 2.489564 3.516834 3.376136 4.308280 12 H 3.370681 3.612696 2.348402 2.797897 2.532041 13 H 2.785284 2.750593 1.103729 2.163817 1.848211 14 H 2.182915 1.100765 2.739841 2.784588 3.819189 15 H 1.100496 2.178569 3.429962 2.136935 4.277830 16 H 2.141728 3.428595 2.178119 1.101328 2.422657 6 7 8 9 10 6 H 0.000000 7 C 3.673977 0.000000 8 C 2.557968 1.436938 0.000000 9 H 4.418763 1.107286 2.151886 0.000000 10 H 2.701714 2.186512 1.098190 2.432712 0.000000 11 H 2.601092 2.183526 1.098112 3.044885 1.848373 12 H 4.338698 1.106412 2.152100 1.840598 3.056167 13 H 3.815525 2.371795 3.007413 2.486377 3.378941 14 H 1.852833 3.026833 2.486125 3.466030 2.526417 15 H 2.502494 3.932934 3.537908 4.935320 4.318174 16 H 4.308489 3.379259 3.944765 4.205532 4.901422 11 12 13 14 15 11 H 0.000000 12 H 2.427125 0.000000 13 H 3.922295 3.158099 0.000000 14 H 3.198089 3.956397 2.234266 0.000000 15 H 3.379574 4.113172 3.856725 3.074506 0.000000 16 H 4.129578 3.245950 3.039916 3.859411 2.478923 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 1.422888 -0.297126 -0.294185 2 6 0 0.763309 -1.288844 0.492533 3 6 0 -0.124369 1.398624 0.500953 4 6 0 1.009765 0.995722 -0.276963 5 1 0 -0.458265 2.440506 0.347198 6 1 0 0.932479 -2.351076 0.282045 7 6 0 -1.513190 0.343757 -0.222619 8 6 0 -1.209647 -1.060377 -0.255164 9 1 0 -2.324082 0.629355 0.475214 10 1 0 -1.686320 -1.718256 0.483754 11 1 0 -1.018512 -1.529597 -1.229408 12 1 0 -1.620546 0.821631 -1.214717 13 1 0 -0.132652 1.083179 1.558612 14 1 0 0.511769 -1.056042 1.538580 15 1 0 2.225537 -0.616695 -0.975890 16 1 0 1.478061 1.746455 -0.932724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4133700 3.9194182 2.4736206 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 124.8648556992 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= 0.738D+00 DiagD=T ESCF= 106.125591 Diff= 0.102D+03 RMSDP= 0.243D+00. It= 2 PL= 0.905D-01 DiagD=T ESCF= 22.211632 Diff=-0.839D+02 RMSDP= 0.502D-01. It= 3 PL= 0.381D-01 DiagD=F ESCF= 5.893605 Diff=-0.163D+02 RMSDP= 0.365D-01. It= 4 PL= 0.147D-01 DiagD=F ESCF= 0.274970 Diff=-0.562D+01 RMSDP= 0.457D-02. It= 5 PL= 0.392D-02 DiagD=F ESCF= 2.719356 Diff= 0.244D+01 RMSDP= 0.233D-02. It= 6 PL= 0.255D-02 DiagD=F ESCF= 2.691426 Diff=-0.279D-01 RMSDP= 0.121D-02. It= 7 PL= 0.860D-03 DiagD=F ESCF= 2.685608 Diff=-0.582D-02 RMSDP= 0.265D-03. It= 8 PL= 0.515D-03 DiagD=F ESCF= 2.687348 Diff= 0.174D-02 RMSDP= 0.160D-03. It= 9 PL= 0.314D-03 DiagD=F ESCF= 2.687225 Diff=-0.122D-03 RMSDP= 0.242D-03. It= 10 PL= 0.763D-04 DiagD=F ESCF= 2.687043 Diff=-0.182D-03 RMSDP= 0.291D-04. It= 11 PL= 0.502D-04 DiagD=F ESCF= 2.687146 Diff= 0.103D-03 RMSDP= 0.105D-04. It= 12 PL= 0.101D-04 DiagD=F ESCF= 2.687146 Diff=-0.531D-06 RMSDP= 0.644D-05. It= 13 PL= 0.434D-05 DiagD=F ESCF= 2.687146 Diff=-0.179D-06 RMSDP= 0.236D-05. It= 14 PL= 0.233D-05 DiagD=F ESCF= 2.687146 Diff= 0.109D-07 RMSDP= 0.149D-05. 3-point extrapolation. It= 15 PL= 0.151D-05 DiagD=F ESCF= 2.687146 Diff=-0.105D-07 RMSDP= 0.251D-05. It= 16 PL= 0.603D-05 DiagD=F ESCF= 2.687146 Diff=-0.175D-07 RMSDP= 0.195D-05. It= 17 PL= 0.235D-05 DiagD=F ESCF= 2.687146 Diff= 0.299D-07 RMSDP= 0.160D-05. It= 18 PL= 0.133D-05 DiagD=F ESCF= 2.687146 Diff=-0.116D-07 RMSDP= 0.209D-05. It= 19 PL= 0.515D-06 DiagD=F ESCF= 2.687146 Diff=-0.144D-07 RMSDP= 0.402D-06. It= 20 PL= 0.376D-06 DiagD=F ESCF= 2.687146 Diff= 0.613D-08 RMSDP= 0.178D-06. It= 21 PL= 0.200D-06 DiagD=F ESCF= 2.687146 Diff=-0.155D-09 RMSDP= 0.203D-06. It= 22 PL= 0.560D-07 DiagD=F ESCF= 2.687146 Diff=-0.142D-09 RMSDP= 0.503D-07. Energy= 0.098752712928 NIter= 23. Dipole moment= -0.179012 -0.036827 0.030411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487972 -0.003092602 0.003513633 2 6 -0.047328427 0.020902811 -0.021761932 3 6 -0.047761028 -0.018501184 -0.022350788 4 6 0.006454643 -0.001810725 -0.001626264 5 1 -0.002128516 -0.000516592 0.001005010 6 1 0.002447067 -0.000739304 -0.000359805 7 6 0.039623877 0.023333046 0.020811838 8 6 0.050245132 -0.020352337 0.022080785 9 1 -0.000316405 0.000360949 -0.000138576 10 1 -0.000449802 0.000775118 0.000457565 11 1 -0.000067439 0.000505809 -0.000526568 12 1 0.000282206 0.000511066 0.000030890 13 1 -0.001544046 -0.000056124 0.000870930 14 1 0.000261423 0.000034907 -0.000954902 15 1 -0.000104637 -0.000575709 -0.000678073 16 1 -0.000102020 -0.000779129 -0.000373741 ------------------------------------------------------------------- Cartesian Forces: Max 0.050245132 RMS 0.016032166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026552569 RMS 0.006987070 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06998 -0.00747 0.01575 0.01867 0.01914 Eigenvalues --- 0.02198 0.02219 0.02328 0.02360 0.02429 Eigenvalues --- 0.02519 0.02578 0.03078 0.03247 0.05609 Eigenvalues --- 0.12110 0.12442 0.14585 0.15235 0.15429 Eigenvalues --- 0.15962 0.15974 0.16000 0.16002 0.16193 Eigenvalues --- 0.17056 0.18294 0.22190 0.30434 0.31023 Eigenvalues --- 0.31858 0.32491 0.33436 0.33437 0.33563 Eigenvalues --- 0.33572 0.33684 0.35964 0.38933 0.41440 Eigenvalues --- 0.42821 0.526901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06059 0.03823 -0.00363 -0.02861 0.27061 R6 R7 R8 R9 R10 1 0.04154 0.06707 -0.03664 -0.06905 -0.03472 R11 R12 R13 R14 R15 1 0.48266 0.17439 0.19463 -0.03924 -0.00424 R16 R17 R18 R19 R20 1 0.28205 0.13037 -0.10929 -0.02022 -0.02243 R21 R22 R23 R24 A1 1 0.32984 -0.01433 -0.01634 0.21273 0.07111 A2 A3 A4 A5 A6 1 -0.03916 -0.02986 0.03905 0.06127 0.01939 A7 A8 A9 A10 A11 1 0.08963 0.09888 0.06025 0.07233 -0.03357 A12 A13 A14 A15 A16 1 -0.03525 0.08301 0.08400 0.03369 0.04525 A17 A18 D1 D2 D3 1 0.04672 -0.00083 -0.06612 0.19492 -0.09386 D4 D5 D6 D7 D8 1 0.16718 0.01997 -0.01979 0.04795 0.00819 D9 D10 D11 D12 D13 1 0.11447 0.15297 -0.21852 -0.18003 0.04502 D14 D15 D16 1 0.20808 -0.18517 -0.02210 RFO step: Lambda0=2.053199490D-02 Lambda=-2.02085098D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.04679977 RMS(Int)= 0.00116615 Iteration 2 RMS(Cart)= 0.00155227 RMS(Int)= 0.00032870 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00032870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69740 -0.00479 0.00000 0.00649 0.00650 2.70389 R2 2.56504 -0.00184 0.00000 0.00003 0.00002 2.56506 R3 2.07964 0.00063 0.00000 -0.00037 -0.00037 2.07927 R4 2.07118 0.00303 0.00000 0.00387 0.00379 2.07497 R5 4.01041 -0.02386 0.00000 -0.11408 -0.11431 3.89610 R6 4.69974 -0.01117 0.00000 -0.09014 -0.09007 4.60967 R7 4.70459 -0.01066 0.00000 -0.07276 -0.07259 4.63200 R8 2.08014 0.00177 0.00000 0.00037 0.00046 2.08060 R9 2.70815 0.00636 0.00000 -0.00588 -0.00590 2.70225 R10 2.08782 0.00778 0.00000 -0.00320 -0.00327 2.08455 R11 3.56809 -0.02655 0.00000 0.10660 0.10628 3.67437 R12 4.40398 -0.00481 0.00000 0.07622 0.07632 4.48030 R13 4.43784 -0.00627 0.00000 0.06822 0.06823 4.50606 R14 2.08574 0.00437 0.00000 -0.00583 -0.00595 2.07979 R15 2.08121 -0.00025 0.00000 0.00001 0.00001 2.08122 R16 4.56435 -0.01282 0.00000 0.07822 0.07833 4.64268 R17 4.83386 -0.00438 0.00000 -0.06859 -0.06846 4.76540 R18 2.71542 0.00413 0.00000 -0.00135 -0.00134 2.71408 R19 2.09247 0.00316 0.00000 -0.00515 -0.00521 2.08726 R20 2.09082 0.00403 0.00000 -0.00444 -0.00444 2.08638 R21 4.48204 -0.00540 0.00000 0.10917 0.10937 4.59141 R22 2.07528 0.00613 0.00000 0.00648 0.00644 2.08172 R23 2.07513 0.00587 0.00000 0.00532 0.00523 2.08036 R24 4.69809 -0.00513 0.00000 -0.01215 -0.01231 4.68579 A1 2.11078 -0.00115 0.00000 0.00723 0.00716 2.11793 A2 2.06767 0.00033 0.00000 -0.00493 -0.00493 2.06274 A3 2.10183 0.00090 0.00000 -0.00126 -0.00128 2.10055 A4 2.08999 -0.00463 0.00000 -0.00834 -0.00835 2.08164 A5 2.07420 -0.00140 0.00000 -0.00114 -0.00126 2.07294 A6 2.00727 0.00158 0.00000 0.00046 0.00038 2.00765 A7 2.01391 -0.00405 0.00000 0.01648 0.01576 2.02966 A8 2.03281 -0.00175 0.00000 0.01812 0.01744 2.05025 A9 1.98298 -0.00153 0.00000 0.01526 0.01427 1.99725 A10 2.11243 -0.00061 0.00000 0.00741 0.00729 2.11971 A11 2.10865 -0.00022 0.00000 -0.00319 -0.00321 2.10544 A12 2.05791 0.00089 0.00000 -0.00253 -0.00257 2.05534 A13 2.00535 -0.00338 0.00000 0.01713 0.01673 2.02208 A14 2.00671 -0.00419 0.00000 0.01423 0.01374 2.02046 A15 1.96345 0.00041 0.00000 0.01260 0.01193 1.97539 A16 2.06969 -0.00712 0.00000 -0.01600 -0.01669 2.05299 A17 2.06508 -0.00615 0.00000 -0.01391 -0.01453 2.05056 A18 2.00042 0.00309 0.00000 -0.00639 -0.00732 1.99310 D1 2.87018 0.00554 0.00000 0.03676 0.03664 2.90683 D2 -0.78577 -0.00348 0.00000 0.01766 0.01755 -0.76821 D3 -0.18999 0.00434 0.00000 0.02230 0.02220 -0.16778 D4 2.43725 -0.00468 0.00000 0.00321 0.00312 2.44036 D5 -0.03160 -0.00148 0.00000 0.01306 0.01291 -0.01868 D6 -3.07277 -0.00228 0.00000 -0.00693 -0.00700 -3.07977 D7 3.02699 -0.00028 0.00000 0.02763 0.02750 3.05449 D8 -0.01419 -0.00108 0.00000 0.00765 0.00759 -0.00660 D9 -3.00966 -0.00769 0.00000 0.01932 0.01970 -2.98996 D10 0.03436 -0.00697 0.00000 0.03869 0.03900 0.07336 D11 0.88192 0.00204 0.00000 -0.04878 -0.04915 0.83277 D12 -2.35725 0.00276 0.00000 -0.02941 -0.02985 -2.38710 D13 -0.13887 0.00503 0.00000 0.07385 0.07380 -0.06507 D14 2.41548 -0.01219 0.00000 0.00671 0.00731 2.42279 D15 -2.45958 0.01250 0.00000 0.02098 0.02045 -2.43913 D16 0.09477 -0.00472 0.00000 -0.04616 -0.04604 0.04873 Item Value Threshold Converged? Maximum Force 0.026553 0.000450 NO RMS Force 0.006987 0.000300 NO Maximum Displacement 0.142571 0.001800 NO RMS Displacement 0.047247 0.001200 NO Predicted change in Energy=-5.490804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235945 -0.682551 -0.288615 2 6 0 0.349508 -1.441657 0.539207 3 6 0 0.288146 1.405574 0.520186 4 6 0 1.213252 0.674630 -0.288953 5 1 0 0.240628 2.493835 0.346250 6 1 0 0.235843 -2.518619 0.357823 7 6 0 -1.364834 0.732941 -0.251752 8 6 0 -1.400358 -0.702809 -0.262540 9 1 0 -2.074487 1.227209 0.435328 10 1 0 -2.076406 -1.202442 0.449388 11 1 0 -1.321345 -1.205728 -1.238635 12 1 0 -1.308035 1.219023 -1.241426 13 1 0 0.191812 1.108594 1.575552 14 1 0 0.199824 -1.126813 1.583567 15 1 0 1.898090 -1.227738 -0.977816 16 1 0 1.859982 1.246517 -0.972781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430839 0.000000 3 C 2.431614 2.847956 0.000000 4 C 1.357371 2.431167 1.429967 0.000000 5 H 3.388678 3.941723 1.103097 2.158468 0.000000 6 H 2.188431 1.098028 3.927898 3.401542 5.012469 7 C 2.961254 2.879837 1.944394 2.579014 2.456799 8 C 2.636509 2.061728 2.812292 2.954487 3.644446 9 H 3.889760 3.606853 2.370875 3.411620 2.640460 10 H 3.433162 2.439334 3.521060 3.858808 4.363684 11 H 2.777766 2.451150 3.535932 3.295728 4.317219 12 H 3.315971 3.605179 2.384507 2.749628 2.558166 13 H 2.788105 2.757292 1.100579 2.169802 1.852689 14 H 2.185402 1.101009 2.748010 2.789008 3.826448 15 H 1.100301 2.178354 3.430781 2.136010 4.283740 16 H 2.139815 3.434227 2.173688 1.101333 2.432684 6 7 8 9 10 6 H 0.000000 7 C 3.675104 0.000000 8 C 2.521739 1.436230 0.000000 9 H 4.401688 1.104530 2.160195 0.000000 10 H 2.662180 2.177990 1.101597 2.429692 0.000000 11 H 2.587895 2.175837 1.100878 3.047713 1.849203 12 H 4.348692 1.104063 2.158745 1.843642 3.051678 13 H 3.826418 2.429671 3.032288 2.539742 3.428403 14 H 1.854958 3.045527 2.479611 3.468770 2.544269 15 H 2.492663 3.875320 3.415688 4.879047 4.223052 16 H 4.310984 3.344111 3.864470 4.178898 4.849239 11 12 13 14 15 11 H 0.000000 12 H 2.424789 0.000000 13 H 3.945298 3.193289 0.000000 14 H 3.207025 3.969530 2.235436 0.000000 15 H 3.230057 4.041703 3.858693 3.074894 0.000000 16 H 4.025546 3.179506 3.048903 3.863124 2.474553 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 1.408957 -0.072082 -0.312942 2 6 0 0.954306 -1.142984 0.519981 3 6 0 -0.341119 1.393292 0.525308 4 6 0 0.797505 1.139718 -0.301760 5 1 0 -0.860456 2.352520 0.361008 6 1 0 1.318225 -2.161603 0.331183 7 6 0 -1.547779 0.069249 -0.230700 8 6 0 -0.954681 -1.238612 -0.252903 9 1 0 -2.391276 0.203838 0.469575 10 1 0 -1.334731 -1.984102 0.463562 11 1 0 -0.679447 -1.655142 -1.234066 12 1 0 -1.723434 0.533328 -1.216972 13 1 0 -0.282396 1.082097 1.579339 14 1 0 0.698407 -0.926655 1.568760 15 1 0 2.231835 -0.273194 -1.015144 16 1 0 1.120130 1.937428 -0.989150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3263049 4.0370562 2.5250334 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 125.1764152295 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= 0.699D+00 DiagD=T ESCF= 9.255825 Diff= 0.492D+01 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 3.256188 Diff=-0.600D+01 RMSDP= 0.714D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 2.779094 Diff=-0.477D+00 RMSDP= 0.364D-02. It= 4 PL= 0.165D-02 DiagD=F ESCF= 2.693260 Diff=-0.858D-01 RMSDP= 0.565D-03. It= 5 PL= 0.702D-03 DiagD=F ESCF= 2.713509 Diff= 0.202D-01 RMSDP= 0.273D-03. 3-point extrapolation. It= 6 PL= 0.338D-03 DiagD=F ESCF= 2.713011 Diff=-0.498D-03 RMSDP= 0.244D-03. It= 7 PL= 0.259D-02 DiagD=F ESCF= 2.699911 Diff=-0.131D-01 RMSDP= 0.103D-02. It= 8 PL= 0.128D-02 DiagD=F ESCF= 2.715118 Diff= 0.152D-01 RMSDP= 0.507D-03. It= 9 PL= 0.626D-03 DiagD=F ESCF= 2.713417 Diff=-0.170D-02 RMSDP= 0.471D-03. It= 10 PL= 0.489D-04 DiagD=F ESCF= 2.712408 Diff=-0.101D-02 RMSDP= 0.267D-04. It= 11 PL= 0.231D-04 DiagD=F ESCF= 2.712853 Diff= 0.445D-03 RMSDP= 0.148D-04. It= 12 PL= 0.121D-04 DiagD=F ESCF= 2.712852 Diff=-0.134D-05 RMSDP= 0.169D-04. It= 13 PL= 0.327D-05 DiagD=F ESCF= 2.712851 Diff=-0.116D-05 RMSDP= 0.166D-05. It= 14 PL= 0.213D-05 DiagD=F ESCF= 2.712851 Diff= 0.538D-06 RMSDP= 0.111D-05. 3-point extrapolation. It= 15 PL= 0.137D-05 DiagD=F ESCF= 2.712851 Diff=-0.630D-08 RMSDP= 0.194D-05. It= 16 PL= 0.527D-05 DiagD=F ESCF= 2.712851 Diff=-0.779D-08 RMSDP= 0.159D-05. It= 17 PL= 0.195D-05 DiagD=F ESCF= 2.712851 Diff= 0.132D-07 RMSDP= 0.107D-05. It= 18 PL= 0.126D-05 DiagD=F ESCF= 2.712851 Diff=-0.579D-08 RMSDP= 0.201D-05. It= 19 PL= 0.808D-07 DiagD=F ESCF= 2.712851 Diff=-0.126D-07 RMSDP= 0.860D-07. Energy= 0.099697393050 NIter= 20. Dipole moment= -0.164823 -0.076969 0.042808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005084985 -0.004016580 0.005919965 2 6 -0.045800698 0.024189176 -0.026521494 3 6 -0.046677763 -0.018699972 -0.026085200 4 6 0.010455193 -0.001094812 0.000767761 5 1 -0.001495431 -0.000727132 0.001323759 6 1 0.002167270 0.000167535 0.000039586 7 6 0.038716259 0.022625517 0.023736487 8 6 0.041505128 -0.022858638 0.023820574 9 1 -0.000364221 0.000189813 -0.000006289 10 1 -0.000270845 0.000885870 -0.000525576 11 1 -0.000014415 0.000399449 0.000295762 12 1 0.000364284 0.000584889 0.000125157 13 1 -0.002541348 -0.000473014 0.000738200 14 1 -0.000259825 0.000032754 -0.001166750 15 1 -0.000463220 -0.000441219 -0.001315831 16 1 -0.000405353 -0.000763635 -0.001146113 ------------------------------------------------------------------- Cartesian Forces: Max 0.046677763 RMS 0.015938897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020501876 RMS 0.006575152 Search for a saddle point. Step number 4 out of a maximum of 68 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 --- -0.04780 -0.00142 0.01570 0.01870 0.01883 Eigenvalues --- 0.02194 0.02210 0.02328 0.02343 0.02456 Eigenvalues --- 0.02530 0.02710 0.02856 0.03081 0.06457 Eigenvalues --- 0.12648 0.14234 0.14888 0.15432 0.15578 Eigenvalues --- 0.15978 0.15985 0.16000 0.16002 0.16223 Eigenvalues --- 0.18817 0.22034 0.22396 0.30199 0.31015 Eigenvalues --- 0.31813 0.32566 0.33436 0.33437 0.33569 Eigenvalues --- 0.33573 0.35880 0.37364 0.39277 0.41567 Eigenvalues --- 0.43535 0.528841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08944 0.03285 -0.00292 -0.02720 0.39270 R6 R7 R8 R9 R10 1 0.12990 0.14940 -0.02040 -0.07721 -0.02981 R11 R12 R13 R14 R15 1 0.48401 0.15778 0.17368 -0.01184 -0.00350 R16 R17 R18 R19 R20 1 0.25910 0.17254 -0.11864 -0.01626 -0.01728 R21 R22 R23 R24 A1 1 0.18622 -0.02134 -0.02121 0.16059 0.03364 A2 A3 A4 A5 A6 1 -0.01989 -0.01429 0.03738 0.05175 0.01795 A7 A8 A9 A10 A11 1 0.08221 0.07131 0.03778 0.03270 -0.01960 A12 A13 A14 A15 A16 1 -0.01350 0.08169 0.08538 0.03185 0.07327 A17 A18 D1 D2 D3 1 0.07509 0.01946 -0.07169 0.15113 -0.06177 D4 D5 D6 D7 D8 1 0.16105 0.00972 0.01639 -0.00057 0.00610 D9 D10 D11 D12 D13 1 0.11595 0.10911 -0.17240 -0.17924 0.00214 D14 D15 D16 1 0.26764 -0.25000 0.01550 RFO step: Lambda0=2.717426312D-02 Lambda=-6.56064426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.02991824 RMS(Int)= 0.00081375 Iteration 2 RMS(Cart)= 0.00078902 RMS(Int)= 0.00049361 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00049361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70389 -0.00438 0.00000 -0.01368 -0.01368 2.69022 R2 2.56506 -0.00379 0.00000 0.00205 0.00208 2.56714 R3 2.07927 0.00076 0.00000 -0.00038 -0.00038 2.07889 R4 2.07497 0.00453 0.00000 0.00112 0.00115 2.07613 R5 3.89610 -0.01953 0.00000 -0.03421 -0.03432 3.86179 R6 4.60967 -0.00593 0.00000 -0.04746 -0.04738 4.56229 R7 4.63200 -0.00618 0.00000 -0.02747 -0.02756 4.60444 R8 2.08060 0.00569 0.00000 0.00258 0.00240 2.08301 R9 2.70225 0.00593 0.00000 -0.01744 -0.01742 2.68483 R10 2.08455 0.00652 0.00000 -0.00531 -0.00538 2.07917 R11 3.67437 -0.02050 0.00000 0.16410 0.16384 3.83822 R12 4.48030 -0.00384 0.00000 0.08410 0.08418 4.56448 R13 4.50606 -0.00538 0.00000 0.07392 0.07417 4.58024 R14 2.07979 0.00872 0.00000 0.00168 0.00185 2.08164 R15 2.08122 0.00008 0.00000 -0.00029 -0.00029 2.08092 R16 4.64268 -0.01152 0.00000 0.11843 0.11854 4.76121 R17 4.76540 -0.00823 0.00000 -0.02952 -0.02958 4.73582 R18 2.71408 0.00540 0.00000 -0.01758 -0.01761 2.69647 R19 2.08726 0.00256 0.00000 -0.00416 -0.00421 2.08305 R20 2.08638 0.00335 0.00000 -0.00347 -0.00361 2.08276 R21 4.59141 -0.01229 0.00000 0.05195 0.05165 4.64306 R22 2.08172 0.00264 0.00000 0.00221 0.00217 2.08389 R23 2.08036 0.00295 0.00000 0.00205 0.00210 2.08246 R24 4.68579 -0.01186 0.00000 -0.03106 -0.03075 4.65503 A1 2.11793 -0.00545 0.00000 -0.00289 -0.00289 2.11504 A2 2.06274 0.00264 0.00000 -0.00065 -0.00070 2.06204 A3 2.10055 0.00275 0.00000 0.00276 0.00273 2.10328 A4 2.08164 -0.00539 0.00000 -0.00900 -0.00909 2.07254 A5 2.07294 -0.00351 0.00000 -0.00065 -0.00060 2.07234 A6 2.00765 0.00095 0.00000 -0.00037 -0.00046 2.00719 A7 2.02966 -0.00289 0.00000 0.02462 0.02341 2.05307 A8 2.05025 -0.00404 0.00000 0.01768 0.01630 2.06655 A9 1.99725 -0.00188 0.00000 0.01345 0.01195 2.00919 A10 2.11971 -0.00569 0.00000 -0.00341 -0.00338 2.11633 A11 2.10544 0.00193 0.00000 -0.00107 -0.00113 2.10430 A12 2.05534 0.00366 0.00000 0.00365 0.00362 2.05896 A13 2.02208 -0.00277 0.00000 0.02424 0.02295 2.04503 A14 2.02046 -0.00296 0.00000 0.02352 0.02237 2.04282 A15 1.97539 0.00039 0.00000 0.01839 0.01668 1.99206 A16 2.05299 -0.00460 0.00000 0.00011 0.00016 2.05315 A17 2.05056 -0.00386 0.00000 0.00225 0.00216 2.05272 A18 1.99310 0.00168 0.00000 0.00369 0.00368 1.99678 D1 2.90683 0.00699 0.00000 0.03927 0.03926 2.94609 D2 -0.76821 -0.00886 0.00000 0.01882 0.01904 -0.74917 D3 -0.16778 0.00793 0.00000 0.05252 0.05257 -0.11522 D4 2.44036 -0.00792 0.00000 0.03208 0.03235 2.47271 D5 -0.01868 -0.00089 0.00000 0.01060 0.01087 -0.00781 D6 -3.07977 0.00046 0.00000 0.02299 0.02319 -3.05658 D7 3.05449 -0.00186 0.00000 -0.00308 -0.00289 3.05160 D8 -0.00660 -0.00052 0.00000 0.00931 0.00943 0.00283 D9 -2.98996 -0.00646 0.00000 0.03087 0.03129 -2.95867 D10 0.07336 -0.00783 0.00000 0.01862 0.01908 0.09244 D11 0.83277 0.00686 0.00000 -0.05412 -0.05429 0.77848 D12 -2.38710 0.00549 0.00000 -0.06637 -0.06650 -2.45359 D13 -0.06507 0.00199 0.00000 0.05708 0.05760 -0.00746 D14 2.42279 -0.00782 0.00000 0.06776 0.06829 2.49107 D15 -2.43913 0.00823 0.00000 -0.03017 -0.03081 -2.46994 D16 0.04873 -0.00159 0.00000 -0.01949 -0.02013 0.02860 Item Value Threshold Converged? Maximum Force 0.020502 0.000450 NO RMS Force 0.006575 0.000300 NO Maximum Displacement 0.085537 0.001800 NO RMS Displacement 0.030069 0.001200 NO Predicted change in Energy= 5.483641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232361 -0.679000 -0.285953 2 6 0 0.333961 -1.415113 0.537247 3 6 0 0.333410 1.417660 0.528167 4 6 0 1.233962 0.679471 -0.285844 5 1 0 0.261215 2.501908 0.355694 6 1 0 0.233600 -2.496931 0.374135 7 6 0 -1.400994 0.710481 -0.257385 8 6 0 -1.405290 -0.716291 -0.276894 9 1 0 -2.071851 1.206071 0.463321 10 1 0 -2.071321 -1.235558 0.432200 11 1 0 -1.304527 -1.214027 -1.254894 12 1 0 -1.324598 1.224729 -1.229214 13 1 0 0.190881 1.099907 1.573227 14 1 0 0.175122 -1.083922 1.576529 15 1 0 1.875222 -1.238199 -0.981834 16 1 0 1.876409 1.238781 -0.983718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423601 0.000000 3 C 2.422166 2.832787 0.000000 4 C 1.358473 2.423791 1.420750 0.000000 5 H 3.387183 3.921900 1.100251 2.163119 0.000000 6 H 2.176720 1.098639 3.918891 3.394971 4.998948 7 C 2.977588 2.856511 2.031096 2.635292 2.519526 8 C 2.637931 2.043569 2.867917 2.985613 3.678887 9 H 3.877205 3.558652 2.415420 3.430299 2.670949 10 H 3.426341 2.414261 3.582109 3.886878 4.406271 11 H 2.767833 2.436565 3.576021 3.311845 4.342086 12 H 3.324449 3.583289 2.423758 2.780913 2.580294 13 H 2.775922 2.723794 1.101559 2.172771 1.858209 14 H 2.179576 1.102281 2.716989 2.774731 3.788934 15 H 1.100102 2.171265 3.422116 2.138475 4.287470 16 H 2.139990 3.425730 2.167635 1.101178 2.449156 6 7 8 9 10 6 H 0.000000 7 C 3.654887 0.000000 8 C 2.506088 1.426912 0.000000 9 H 4.362944 1.102305 2.165109 0.000000 10 H 2.628134 2.170699 1.102746 2.441828 0.000000 11 H 2.581745 2.169807 1.101989 3.065604 1.853301 12 H 4.341596 1.102152 2.163557 1.850245 3.061193 13 H 3.791687 2.457002 3.044550 2.522522 3.445852 14 H 1.856277 3.011190 2.463337 3.395908 2.525665 15 H 2.473455 3.880177 3.395746 4.862336 4.192219 16 H 4.300945 3.398239 3.884772 4.205204 4.869471 11 12 13 14 15 11 H 0.000000 12 H 2.438974 0.000000 13 H 3.948267 3.188406 0.000000 14 H 3.197381 3.930804 2.183889 0.000000 15 H 3.191543 4.045498 3.851245 3.075608 0.000000 16 H 4.025935 3.210438 3.065658 3.852815 2.476981 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 -1.182850 0.759668 -0.310461 2 6 0 -0.253011 1.434465 0.530187 3 6 0 -0.441513 -1.392020 0.518723 4 6 0 -1.275192 -0.595663 -0.311533 5 1 0 -0.438656 -2.478741 0.346727 6 1 0 -0.077545 2.507094 0.369916 7 6 0 1.350798 -0.802611 -0.233323 8 6 0 1.450758 0.620678 -0.251540 9 1 0 1.973305 -1.341608 0.499509 10 1 0 2.136460 1.094590 0.470450 11 1 0 1.401976 1.123626 -1.230848 12 1 0 1.258609 -1.311013 -1.206856 13 1 0 -0.297861 -1.084062 1.566558 14 1 0 -0.136328 1.093838 1.572004 15 1 0 -1.773650 1.360271 -1.017890 16 1 0 -1.940255 -1.111097 -1.021892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3340621 3.9786061 2.5087075 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 125.0089755348 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= 0.735D+00 DiagD=T ESCF= 106.128856 Diff= 0.102D+03 RMSDP= 0.243D+00. It= 2 PL= 0.130D+00 DiagD=T ESCF= 22.122190 Diff=-0.840D+02 RMSDP= 0.503D-01. It= 3 PL= 0.380D-01 DiagD=T ESCF= 6.042195 Diff=-0.161D+02 RMSDP= 0.289D-01. It= 4 PL= 0.137D-01 DiagD=F ESCF= 1.827507 Diff=-0.421D+01 RMSDP= 0.478D-02. It= 5 PL= 0.444D-02 DiagD=F ESCF= 2.906996 Diff= 0.108D+01 RMSDP= 0.213D-02. It= 6 PL= 0.205D-02 DiagD=F ESCF= 2.880657 Diff=-0.263D-01 RMSDP= 0.226D-02. It= 7 PL= 0.497D-03 DiagD=F ESCF= 2.860760 Diff=-0.199D-01 RMSDP= 0.369D-03. It= 8 PL= 0.253D-03 DiagD=F ESCF= 2.868741 Diff= 0.798D-02 RMSDP= 0.253D-03. 3-point extrapolation. It= 9 PL= 0.155D-03 DiagD=F ESCF= 2.868421 Diff=-0.320D-03 RMSDP= 0.493D-03. It= 10 PL= 0.594D-03 DiagD=F ESCF= 2.868130 Diff=-0.291D-03 RMSDP= 0.327D-03. It= 11 PL= 0.218D-03 DiagD=F ESCF= 2.868653 Diff= 0.523D-03 RMSDP= 0.235D-03. It= 12 PL= 0.143D-03 DiagD=F ESCF= 2.868379 Diff=-0.274D-03 RMSDP= 0.468D-03. It= 13 PL= 0.344D-04 DiagD=F ESCF= 2.867703 Diff=-0.676D-03 RMSDP= 0.317D-04. It= 14 PL= 0.332D-04 DiagD=F ESCF= 2.868113 Diff= 0.410D-03 RMSDP= 0.194D-04. It= 15 PL= 0.195D-04 DiagD=F ESCF= 2.868112 Diff=-0.190D-05 RMSDP= 0.244D-04. It= 16 PL= 0.499D-05 DiagD=F ESCF= 2.868109 Diff=-0.220D-05 RMSDP= 0.633D-05. 4-point extrapolation. It= 17 PL= 0.425D-05 DiagD=F ESCF= 2.868110 Diff= 0.598D-06 RMSDP= 0.440D-05. It= 18 PL= 0.558D-05 DiagD=F ESCF= 2.868110 Diff=-0.166D-06 RMSDP= 0.214D-04. It= 19 PL= 0.479D-05 DiagD=F ESCF= 2.868109 Diff=-0.129D-05 RMSDP= 0.423D-05. It= 20 PL= 0.323D-05 DiagD=F ESCF= 2.868110 Diff= 0.137D-05 RMSDP= 0.320D-05. 3-point extrapolation. It= 21 PL= 0.193D-05 DiagD=F ESCF= 2.868110 Diff=-0.500D-07 RMSDP= 0.534D-05. It= 22 PL= 0.759D-05 DiagD=F ESCF= 2.868110 Diff=-0.796D-07 RMSDP= 0.446D-05. It= 23 PL= 0.290D-05 DiagD=F ESCF= 2.868110 Diff= 0.135D-06 RMSDP= 0.328D-05. It= 24 PL= 0.200D-05 DiagD=F ESCF= 2.868110 Diff=-0.526D-07 RMSDP= 0.644D-05. 4-point extrapolation. It= 25 PL= 0.397D-06 DiagD=F ESCF= 2.868110 Diff=-0.128D-06 RMSDP= 0.463D-06. It= 26 PL= 0.422D-05 DiagD=F ESCF= 2.868110 Diff=-0.187D-06 RMSDP= 0.157D-05. It= 27 PL= 0.159D-05 DiagD=F ESCF= 2.868110 Diff= 0.277D-06 RMSDP= 0.148D-05. It= 28 PL= 0.730D-06 DiagD=F ESCF= 2.868110 Diff=-0.948D-08 RMSDP= 0.759D-06. 4-point extrapolation. It= 29 PL= 0.466D-06 DiagD=F ESCF= 2.868110 Diff=-0.161D-08 RMSDP= 0.530D-06. It= 30 PL= 0.221D-05 DiagD=F ESCF= 2.868110 Diff=-0.297D-07 RMSDP= 0.277D-05. It= 31 PL= 0.108D-05 DiagD=F ESCF= 2.868110 Diff=-0.113D-07 RMSDP= 0.132D-05. It= 32 PL= 0.929D-06 DiagD=F ESCF= 2.868110 Diff= 0.474D-07 RMSDP= 0.972D-06. 3-point extrapolation. It= 33 PL= 0.615D-06 DiagD=F ESCF= 2.868110 Diff=-0.463D-08 RMSDP= 0.185D-05. It= 34 PL= 0.236D-05 DiagD=F ESCF= 2.868110 Diff=-0.466D-08 RMSDP= 0.125D-05. It= 35 PL= 0.819D-06 DiagD=F ESCF= 2.868110 Diff= 0.832D-08 RMSDP= 0.919D-06. It= 36 PL= 0.584D-06 DiagD=F ESCF= 2.868110 Diff=-0.414D-08 RMSDP= 0.185D-05. It= 37 PL= 0.109D-06 DiagD=F ESCF= 2.868110 Diff=-0.105D-07 RMSDP= 0.117D-06. It= 38 PL= 0.138D-06 DiagD=F ESCF= 2.868110 Diff= 0.647D-08 RMSDP= 0.739D-07. Energy= 0.105403157871 NIter= 39. Dipole moment= 0.188716 -0.007995 0.048920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005439543 -0.007739395 0.004598899 2 6 -0.039267046 0.018135170 -0.022219667 3 6 -0.039320614 -0.016152739 -0.019626032 4 6 0.007018814 0.005074786 0.001168016 5 1 -0.001015995 -0.000514184 0.000954765 6 1 0.001263056 -0.000137104 0.000508889 7 6 0.033154718 0.018392746 0.018551860 8 6 0.035650932 -0.017771329 0.021134290 9 1 0.000292209 0.000061299 -0.000066031 10 1 0.000027290 0.000681125 -0.000895186 11 1 0.000022559 0.000303353 0.000905974 12 1 0.000370194 0.000283552 0.000585399 13 1 -0.002016411 0.000348936 -0.000851916 14 1 -0.001103005 -0.000297564 -0.001620375 15 1 -0.000233871 -0.000090999 -0.001703344 16 1 -0.000282372 -0.000577655 -0.001425540 ------------------------------------------------------------------- Cartesian Forces: Max 0.039320614 RMS 0.013369785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017554832 RMS 0.005326834 Search for a saddle point. Step number 5 out of a maximum of 68 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 --- -0.04396 0.00057 0.01533 0.01636 0.01876 Eigenvalues --- 0.02205 0.02216 0.02328 0.02381 0.02483 Eigenvalues --- 0.02547 0.02623 0.02667 0.02854 0.06846 Eigenvalues --- 0.12809 0.14300 0.14922 0.15451 0.15613 Eigenvalues --- 0.15975 0.15987 0.16001 0.16010 0.16224 Eigenvalues --- 0.19125 0.21934 0.22376 0.30434 0.31078 Eigenvalues --- 0.31870 0.32611 0.33436 0.33441 0.33573 Eigenvalues --- 0.33575 0.36139 0.37373 0.39232 0.41642 Eigenvalues --- 0.43518 0.531251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07827 0.07010 0.00113 -0.02344 0.39761 R6 R7 R8 R9 R10 1 0.13148 0.12149 -0.01813 -0.08138 -0.02426 R11 R12 R13 R14 R15 1 0.46700 0.12332 0.16541 -0.02536 0.00078 R16 R17 R18 R19 R20 1 0.25601 0.19963 -0.12297 -0.01649 -0.02033 R21 R22 R23 R24 A1 1 0.18731 -0.02108 -0.01882 0.12018 0.03883 A2 A3 A4 A5 A6 1 -0.01396 -0.02780 0.05234 0.06224 0.01317 A7 A8 A9 A10 A11 1 0.06293 0.07933 0.02347 0.04735 -0.03247 A12 A13 A14 A15 A16 1 -0.01632 0.07151 0.07952 0.02441 0.07364 A17 A18 D1 D2 D3 1 0.06999 0.01748 -0.09181 0.15891 -0.04876 D4 D5 D6 D7 D8 1 0.20195 0.02706 0.04654 -0.01626 0.00321 D9 D10 D11 D12 D13 1 0.11555 0.09561 -0.17967 -0.19961 0.00813 D14 D15 D16 1 0.26760 -0.25551 0.00396 RFO step: Lambda0=2.140290506D-02 Lambda=-5.78303385D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.02654717 RMS(Int)= 0.00078898 Iteration 2 RMS(Cart)= 0.00070724 RMS(Int)= 0.00047411 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00047411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69022 -0.00137 0.00000 -0.00942 -0.00938 2.68083 R2 2.56714 0.00277 0.00000 0.01798 0.01802 2.58516 R3 2.07889 0.00099 0.00000 0.00144 0.00144 2.08034 R4 2.07613 0.00368 0.00000 0.00216 0.00223 2.07836 R5 3.86179 -0.01715 0.00000 -0.01162 -0.01152 3.85026 R6 4.56229 -0.00554 0.00000 -0.02724 -0.02722 4.53507 R7 4.60444 -0.00645 0.00000 -0.03958 -0.03957 4.56487 R8 2.08301 0.00395 0.00000 0.00231 0.00231 2.08532 R9 2.68483 0.00389 0.00000 -0.01772 -0.01772 2.66711 R10 2.07917 0.00480 0.00000 -0.00339 -0.00341 2.07576 R11 3.83822 -0.01755 0.00000 0.14192 0.14168 3.97990 R12 4.56448 -0.00469 0.00000 0.04234 0.04242 4.60690 R13 4.58024 -0.00521 0.00000 0.06168 0.06176 4.64200 R14 2.08164 0.00466 0.00000 -0.00431 -0.00431 2.07734 R15 2.08092 0.00045 0.00000 0.00133 0.00133 2.08226 R16 4.76121 -0.00871 0.00000 0.10978 0.10982 4.87103 R17 4.73582 -0.00621 0.00000 0.00580 0.00569 4.74151 R18 2.69647 0.00414 0.00000 -0.02002 -0.02006 2.67641 R19 2.08305 0.00238 0.00000 -0.00353 -0.00358 2.07948 R20 2.08276 0.00253 0.00000 -0.00440 -0.00445 2.07832 R21 4.64306 -0.00920 0.00000 0.05192 0.05192 4.69498 R22 2.08389 0.00207 0.00000 0.00009 0.00008 2.08397 R23 2.08246 0.00263 0.00000 0.00113 0.00112 2.08358 R24 4.65503 -0.00946 0.00000 -0.06057 -0.06058 4.59446 A1 2.11504 -0.00385 0.00000 0.00193 0.00173 2.11677 A2 2.06204 0.00233 0.00000 0.00059 0.00024 2.06228 A3 2.10328 0.00142 0.00000 -0.00569 -0.00602 2.09726 A4 2.07254 -0.00365 0.00000 0.00043 0.00035 2.07289 A5 2.07234 -0.00229 0.00000 0.00692 0.00689 2.07923 A6 2.00719 0.00003 0.00000 -0.00075 -0.00078 2.00641 A7 2.05307 -0.00238 0.00000 0.01701 0.01577 2.06884 A8 2.06655 -0.00197 0.00000 0.02259 0.02134 2.08789 A9 2.00919 -0.00140 0.00000 0.00789 0.00646 2.01566 A10 2.11633 -0.00344 0.00000 0.00535 0.00533 2.12166 A11 2.10430 0.00078 0.00000 -0.00829 -0.00840 2.09590 A12 2.05896 0.00256 0.00000 0.00105 0.00093 2.05990 A13 2.04503 -0.00286 0.00000 0.01980 0.01847 2.06350 A14 2.04282 -0.00258 0.00000 0.02215 0.02083 2.06365 A15 1.99206 0.00069 0.00000 0.01627 0.01462 2.00668 A16 2.05315 -0.00377 0.00000 0.00487 0.00481 2.05796 A17 2.05272 -0.00370 0.00000 0.00380 0.00374 2.05646 A18 1.99678 0.00121 0.00000 0.00395 0.00386 2.00064 D1 2.94609 0.00492 0.00000 0.02485 0.02490 2.97098 D2 -0.74917 -0.00647 0.00000 0.03735 0.03733 -0.71184 D3 -0.11522 0.00616 0.00000 0.07008 0.07017 -0.04504 D4 2.47271 -0.00523 0.00000 0.08258 0.08261 2.55532 D5 -0.00781 -0.00010 0.00000 0.02687 0.02689 0.01908 D6 -3.05658 0.00094 0.00000 0.05116 0.05110 -3.00549 D7 3.05160 -0.00133 0.00000 -0.01912 -0.01899 3.03261 D8 0.00283 -0.00030 0.00000 0.00518 0.00522 0.00805 D9 -2.95867 -0.00499 0.00000 0.01852 0.01887 -2.93980 D10 0.09244 -0.00608 0.00000 -0.00565 -0.00535 0.08709 D11 0.77848 0.00546 0.00000 -0.06646 -0.06673 0.71176 D12 -2.45359 0.00437 0.00000 -0.09063 -0.09094 -2.54454 D13 -0.00746 0.00144 0.00000 0.04857 0.04898 0.04152 D14 2.49107 -0.00796 0.00000 0.06984 0.07032 2.56139 D15 -2.46994 0.00807 0.00000 -0.04206 -0.04254 -2.51248 D16 0.02860 -0.00133 0.00000 -0.02079 -0.02121 0.00739 Item Value Threshold Converged? Maximum Force 0.017555 0.000450 NO RMS Force 0.005327 0.000300 NO Maximum Displacement 0.080134 0.001800 NO RMS Displacement 0.026573 0.001200 NO Predicted change in Energy= 4.714413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230340 -0.678543 -0.278137 2 6 0 0.327276 -1.408720 0.536631 3 6 0 0.371445 1.434412 0.547927 4 6 0 1.240601 0.689426 -0.277629 5 1 0 0.281551 2.515409 0.374883 6 1 0 0.239424 -2.494836 0.387506 7 6 0 -1.420755 0.690776 -0.270947 8 6 0 -1.407916 -0.725402 -0.284023 9 1 0 -2.053819 1.198722 0.472107 10 1 0 -2.065060 -1.254204 0.426383 11 1 0 -1.281771 -1.230006 -1.256210 12 1 0 -1.311867 1.221011 -1.228312 13 1 0 0.184996 1.103340 1.579451 14 1 0 0.132717 -1.062836 1.566307 15 1 0 1.843326 -1.236053 -1.002938 16 1 0 1.857075 1.237469 -1.008215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418636 0.000000 3 C 2.425832 2.843497 0.000000 4 C 1.368007 2.428867 1.411376 0.000000 5 H 3.395286 3.927727 1.098444 2.163277 0.000000 6 H 2.173457 1.099820 3.934737 3.403569 5.010438 7 C 2.983855 2.848803 2.106070 2.661365 2.577640 8 C 2.638679 2.037471 2.919429 3.002736 3.713665 9 H 3.856513 3.531647 2.437868 3.416824 2.682735 10 H 3.418683 2.399854 3.630425 3.898810 4.440632 11 H 2.751625 2.415626 3.617618 3.317257 4.374080 12 H 3.312696 3.566132 2.456442 2.775153 2.604742 13 H 2.778216 2.723631 1.099279 2.175862 1.858560 14 H 2.180466 1.103504 2.707459 2.774514 3.774318 15 H 1.100866 2.167601 3.420965 2.144019 4.290804 16 H 2.144041 3.424784 2.160431 1.101883 2.455273 6 7 8 9 10 6 H 0.000000 7 C 3.652106 0.000000 8 C 2.509098 1.416297 0.000000 9 H 4.348389 1.100413 2.165912 0.000000 10 H 2.617503 2.164335 1.102790 2.453378 0.000000 11 H 2.572086 2.163207 1.102581 3.079263 1.856137 12 H 4.338766 1.099797 2.165509 1.855375 3.071157 13 H 3.790853 2.484476 3.058464 2.499520 3.456925 14 H 1.857843 2.977236 2.431282 3.330594 2.483198 15 H 2.467868 3.860403 3.368706 4.826140 4.161582 16 H 4.300573 3.403910 3.877819 4.181859 4.863090 11 12 13 14 15 11 H 0.000000 12 H 2.451360 0.000000 13 H 3.954350 3.184020 0.000000 14 H 3.161538 3.887503 2.166847 0.000000 15 H 3.135349 4.005396 3.858958 3.091473 0.000000 16 H 4.000286 3.176619 3.083805 3.859142 2.473566 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 -0.939505 1.040812 -0.307481 2 6 0 0.128540 1.440151 0.536520 3 6 0 -0.832231 -1.236078 0.522535 4 6 0 -1.391247 -0.250406 -0.318853 5 1 0 -1.091782 -2.288158 0.342701 6 1 0 0.566650 2.439518 0.398941 7 6 0 1.125687 -1.111924 -0.243411 8 6 0 1.571497 0.232378 -0.244791 9 1 0 1.540205 -1.796993 0.511416 10 1 0 2.344679 0.520609 0.486823 11 1 0 1.641659 0.750359 -1.215595 12 1 0 0.877391 -1.578804 -1.207737 13 1 0 -0.576935 -0.982716 1.561306 14 1 0 0.172818 1.050275 1.567906 15 1 0 -1.319511 1.766301 -1.043123 16 1 0 -2.131625 -0.569997 -1.069751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3191961 3.9332030 2.4932288 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 124.8210279243 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= 0.698D+00 DiagD=T ESCF= 10.427984 Diff= 0.609D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 3.734919 Diff=-0.669D+01 RMSDP= 0.850D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.111644 Diff=-0.623D+00 RMSDP= 0.486D-02. It= 4 PL= 0.192D-02 DiagD=F ESCF= 2.971194 Diff=-0.140D+00 RMSDP= 0.101D-02. It= 5 PL= 0.804D-03 DiagD=F ESCF= 2.999687 Diff= 0.285D-01 RMSDP= 0.587D-03. It= 6 PL= 0.393D-03 DiagD=F ESCF= 2.997706 Diff=-0.198D-02 RMSDP= 0.708D-03. It= 7 PL= 0.167D-03 DiagD=F ESCF= 2.995776 Diff=-0.193D-02 RMSDP= 0.154D-03. It= 8 PL= 0.108D-03 DiagD=F ESCF= 2.996447 Diff= 0.671D-03 RMSDP= 0.114D-03. 3-point extrapolation. It= 9 PL= 0.741D-04 DiagD=F ESCF= 2.996382 Diff=-0.651D-04 RMSDP= 0.281D-03. It= 10 PL= 0.292D-03 DiagD=F ESCF= 2.996350 Diff=-0.316D-04 RMSDP= 0.136D-03. It= 11 PL= 0.870D-04 DiagD=F ESCF= 2.996412 Diff= 0.618D-04 RMSDP= 0.995D-04. It= 12 PL= 0.612D-04 DiagD=F ESCF= 2.996363 Diff=-0.491D-04 RMSDP= 0.262D-03. It= 13 PL= 0.443D-05 DiagD=F ESCF= 2.996164 Diff=-0.199D-03 RMSDP= 0.510D-05. It= 14 PL= 0.524D-05 DiagD=F ESCF= 2.996304 Diff= 0.140D-03 RMSDP= 0.433D-05. It= 15 PL= 0.368D-05 DiagD=F ESCF= 2.996304 Diff=-0.955D-07 RMSDP= 0.773D-05. It= 16 PL= 0.114D-05 DiagD=F ESCF= 2.996304 Diff=-0.196D-06 RMSDP= 0.112D-05. It= 17 PL= 0.828D-06 DiagD=F ESCF= 2.996304 Diff= 0.961D-07 RMSDP= 0.835D-06. 3-point extrapolation. It= 18 PL= 0.598D-06 DiagD=F ESCF= 2.996304 Diff=-0.347D-08 RMSDP= 0.205D-05. It= 19 PL= 0.237D-05 DiagD=F ESCF= 2.996304 Diff=-0.167D-08 RMSDP= 0.990D-06. It= 20 PL= 0.695D-06 DiagD=F ESCF= 2.996304 Diff= 0.330D-08 RMSDP= 0.726D-06. It= 21 PL= 0.510D-06 DiagD=F ESCF= 2.996304 Diff=-0.263D-08 RMSDP= 0.190D-05. It= 22 PL= 0.452D-07 DiagD=F ESCF= 2.996304 Diff=-0.106D-07 RMSDP= 0.409D-07. Energy= 0.110114293176 NIter= 23. Dipole moment= 0.196414 -0.060375 0.051803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690464 -0.007429818 0.005336230 2 6 -0.025934368 0.016831626 -0.018238510 3 6 -0.027419531 -0.015224332 -0.018042270 4 6 0.003567035 0.004776580 0.003311392 5 1 -0.000740192 -0.000228561 0.000706805 6 1 0.000601151 0.000700545 0.000379962 7 6 0.024569843 0.011873657 0.015213449 8 6 0.026230067 -0.011054483 0.014984490 9 1 0.000310304 0.000146255 -0.000139255 10 1 0.000574765 0.000319243 -0.000557543 11 1 -0.000246287 0.000177628 0.001056269 12 1 0.000851495 0.000398600 0.000627400 13 1 -0.002283990 -0.000204965 -0.000750572 14 1 -0.000587997 -0.000658671 -0.002053610 15 1 -0.000063828 0.000472949 -0.000839876 16 1 -0.000118929 -0.000896254 -0.000994361 ------------------------------------------------------------------- Cartesian Forces: Max 0.027419531 RMS 0.009956379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012818172 RMS 0.004081335 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 4 5 6 Eigenvalues --- -0.05349 0.00354 0.01564 0.01660 0.01883 Eigenvalues --- 0.02210 0.02231 0.02328 0.02375 0.02444 Eigenvalues --- 0.02473 0.02550 0.02593 0.02713 0.06942 Eigenvalues --- 0.12828 0.14362 0.15001 0.15481 0.15662 Eigenvalues --- 0.15946 0.15966 0.16001 0.16006 0.16221 Eigenvalues --- 0.19120 0.22227 0.22371 0.30684 0.31145 Eigenvalues --- 0.31921 0.32627 0.33436 0.33442 0.33573 Eigenvalues --- 0.33575 0.36223 0.37366 0.39269 0.41652 Eigenvalues --- 0.43466 0.530931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11079 0.05976 -0.00165 -0.02460 0.40170 R6 R7 R8 R9 R10 1 0.11497 0.13133 -0.02325 -0.10482 -0.02077 R11 R12 R13 R14 R15 1 0.45877 0.12551 0.14928 -0.01936 -0.00032 R16 R17 R18 R19 R20 1 0.25104 0.18317 -0.13430 -0.01770 -0.01887 R21 R22 R23 R24 A1 1 0.15218 -0.02040 -0.02212 0.11508 0.02205 A2 A3 A4 A5 A6 1 -0.00050 -0.02522 0.04956 0.06206 0.01203 A7 A8 A9 A10 A11 1 0.05278 0.07126 0.01076 0.03158 -0.03095 A12 A13 A14 A15 A16 1 -0.00287 0.06949 0.07315 0.01595 0.07422 A17 A18 D1 D2 D3 1 0.07608 0.01542 -0.07988 0.17029 -0.04465 D4 D5 D6 D7 D8 1 0.20552 0.01535 0.03838 -0.01874 0.00429 D9 D10 D11 D12 D13 1 0.10211 0.07765 -0.18856 -0.21303 0.00971 D14 D15 D16 1 0.28790 -0.27704 0.00114 RFO step: Lambda0=1.075110756D-02 Lambda=-3.80680392D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.03432203 RMS(Int)= 0.00113100 Iteration 2 RMS(Cart)= 0.00105677 RMS(Int)= 0.00053713 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00053713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68083 -0.00616 0.00000 -0.03198 -0.03198 2.64885 R2 2.58516 -0.00019 0.00000 0.01283 0.01282 2.59798 R3 2.08034 0.00028 0.00000 -0.00014 -0.00014 2.08019 R4 2.07836 0.00271 0.00000 -0.00022 -0.00021 2.07815 R5 3.85026 -0.01212 0.00000 0.01944 0.01945 3.86971 R6 4.53507 -0.00414 0.00000 -0.03840 -0.03838 4.49668 R7 4.56487 -0.00405 0.00000 -0.01301 -0.01311 4.55176 R8 2.08532 0.00212 0.00000 -0.00227 -0.00238 2.08294 R9 2.66711 -0.00108 0.00000 -0.03127 -0.03127 2.63584 R10 2.07576 0.00404 0.00000 -0.00094 -0.00102 2.07474 R11 3.97990 -0.01282 0.00000 0.11593 0.11571 4.09561 R12 4.60690 -0.00296 0.00000 0.02861 0.02865 4.63555 R13 4.64200 -0.00396 0.00000 0.02329 0.02344 4.66544 R14 2.07734 0.00420 0.00000 -0.00029 -0.00020 2.07714 R15 2.08226 0.00015 0.00000 0.00053 0.00053 2.08278 R16 4.87103 -0.00715 0.00000 0.10141 0.10155 4.97258 R17 4.74151 -0.00577 0.00000 0.01180 0.01178 4.75329 R18 2.67641 0.00083 0.00000 -0.02772 -0.02771 2.64870 R19 2.07948 0.00129 0.00000 -0.00299 -0.00301 2.07647 R20 2.07832 0.00179 0.00000 -0.00245 -0.00252 2.07579 R21 4.69498 -0.00827 0.00000 -0.00809 -0.00828 4.68669 R22 2.08397 0.00135 0.00000 -0.00073 -0.00074 2.08323 R23 2.08358 0.00116 0.00000 -0.00195 -0.00190 2.08168 R24 4.59446 -0.00746 0.00000 -0.04817 -0.04796 4.54649 A1 2.11677 -0.00377 0.00000 -0.00982 -0.01002 2.10675 A2 2.06228 0.00258 0.00000 0.01075 0.01056 2.07284 A3 2.09726 0.00112 0.00000 -0.00454 -0.00466 2.09261 A4 2.07289 -0.00299 0.00000 0.00387 0.00366 2.07656 A5 2.07923 -0.00170 0.00000 0.01138 0.01126 2.09049 A6 2.00641 0.00000 0.00000 0.00178 0.00155 2.00797 A7 2.06884 -0.00172 0.00000 0.01301 0.01206 2.08091 A8 2.08789 -0.00129 0.00000 0.02039 0.01934 2.10723 A9 2.01566 -0.00097 0.00000 0.00211 0.00102 2.01668 A10 2.12166 -0.00345 0.00000 -0.00562 -0.00580 2.11587 A11 2.09590 0.00060 0.00000 -0.00799 -0.00814 2.08777 A12 2.05990 0.00276 0.00000 0.01043 0.01030 2.07020 A13 2.06350 -0.00135 0.00000 0.02117 0.01932 2.08282 A14 2.06365 -0.00150 0.00000 0.02123 0.01947 2.08312 A15 2.00668 0.00045 0.00000 0.01490 0.01281 2.01949 A16 2.05796 -0.00246 0.00000 0.01080 0.01035 2.06831 A17 2.05646 -0.00194 0.00000 0.01322 0.01267 2.06913 A18 2.00064 0.00058 0.00000 0.00699 0.00644 2.00708 D1 2.97098 0.00426 0.00000 0.02809 0.02795 2.99894 D2 -0.71184 -0.00509 0.00000 0.06259 0.06269 -0.64915 D3 -0.04504 0.00482 0.00000 0.06122 0.06128 0.01624 D4 2.55532 -0.00454 0.00000 0.09573 0.09602 2.65134 D5 0.01908 -0.00044 0.00000 0.00700 0.00720 0.02627 D6 -3.00549 0.00029 0.00000 0.03875 0.03875 -2.96674 D7 3.03261 -0.00090 0.00000 -0.02572 -0.02543 3.00718 D8 0.00805 -0.00018 0.00000 0.00603 0.00612 0.01417 D9 -2.93980 -0.00429 0.00000 -0.00396 -0.00360 -2.94340 D10 0.08709 -0.00513 0.00000 -0.03624 -0.03602 0.05107 D11 0.71176 0.00448 0.00000 -0.08032 -0.08030 0.63146 D12 -2.54454 0.00364 0.00000 -0.11261 -0.11272 -2.65726 D13 0.04152 0.00095 0.00000 0.03394 0.03427 0.07580 D14 2.56139 -0.00511 0.00000 0.08743 0.08796 2.64935 D15 -2.51248 0.00507 0.00000 -0.07269 -0.07330 -2.58578 D16 0.00739 -0.00099 0.00000 -0.01919 -0.01961 -0.01223 Item Value Threshold Converged? Maximum Force 0.012818 0.000450 NO RMS Force 0.004081 0.000300 NO Maximum Displacement 0.108102 0.001800 NO RMS Displacement 0.034330 0.001200 NO Predicted change in Energy= 2.816201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228554 -0.681566 -0.273135 2 6 0 0.331281 -1.384555 0.542648 3 6 0 0.403097 1.428467 0.557791 4 6 0 1.248650 0.693079 -0.272742 5 1 0 0.308145 2.511211 0.402722 6 1 0 0.243496 -2.474162 0.422585 7 6 0 -1.447589 0.674307 -0.280898 8 6 0 -1.414632 -0.726788 -0.301426 9 1 0 -2.037179 1.187689 0.491260 10 1 0 -2.042589 -1.278401 0.417374 11 1 0 -1.253553 -1.235599 -1.265084 12 1 0 -1.301563 1.230136 -1.217033 13 1 0 0.157443 1.070905 1.567733 14 1 0 0.095622 -1.005631 1.550530 15 1 0 1.810330 -1.238607 -1.023458 16 1 0 1.838049 1.229481 -1.034084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401711 0.000000 3 C 2.413308 2.813980 0.000000 4 C 1.374791 2.413087 1.394827 0.000000 5 H 3.390834 3.898347 1.097905 2.155552 0.000000 6 H 2.160501 1.099710 3.908231 3.394882 4.985831 7 C 3.000032 2.842802 2.167301 2.696317 2.631378 8 C 2.643724 2.047762 2.947459 3.018263 3.734758 9 H 3.839716 3.496953 2.453028 3.409547 2.694456 10 H 3.396084 2.379542 3.650785 3.898108 4.459520 11 H 2.729793 2.408688 3.628307 3.311429 4.388515 12 H 3.308631 3.549545 2.468846 2.771950 2.618381 13 H 2.758120 2.666515 1.099173 2.172748 1.858613 14 H 2.171246 1.102246 2.646678 2.745799 3.705510 15 H 1.100792 2.159067 3.404987 2.147200 4.283886 16 H 2.145374 3.404353 2.152381 1.102161 2.459237 6 7 8 9 10 6 H 0.000000 7 C 3.642460 0.000000 8 C 2.515332 1.401633 0.000000 9 H 4.314550 1.098819 2.163593 0.000000 10 H 2.579933 2.157470 1.102397 2.467202 0.000000 11 H 2.573600 2.157317 1.101577 3.093725 1.858783 12 H 4.335594 1.098462 2.163486 1.860429 3.084341 13 H 3.726428 2.480091 3.032634 2.447202 3.417997 14 H 1.857609 2.925375 2.405901 3.237521 2.435239 15 H 2.464265 3.850282 3.344199 4.794226 4.113704 16 H 4.287360 3.416274 3.865709 4.164830 4.843093 11 12 13 14 15 11 H 0.000000 12 H 2.466670 0.000000 13 H 3.916085 3.147853 0.000000 14 H 3.130629 3.822327 2.077526 0.000000 15 H 3.073397 3.976939 3.844495 3.101599 0.000000 16 H 3.960806 3.144938 3.101456 3.835624 2.468267 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 -0.928631 1.048091 -0.307220 2 6 0 0.119918 1.416450 0.546976 3 6 0 -0.869725 -1.217643 0.521653 4 6 0 -1.397832 -0.244017 -0.326106 5 1 0 -1.129195 -2.271370 0.355127 6 1 0 0.563913 2.417328 0.444624 7 6 0 1.154349 -1.110055 -0.245643 8 6 0 1.582834 0.224475 -0.248260 9 1 0 1.515557 -1.789919 0.538396 10 1 0 2.330955 0.538298 0.498138 11 1 0 1.631502 0.759955 -1.209699 12 1 0 0.867573 -1.585384 -1.193504 13 1 0 -0.556429 -0.962434 1.543854 14 1 0 0.182642 0.979143 1.556815 15 1 0 -1.268934 1.766597 -1.068591 16 1 0 -2.103059 -0.556021 -1.113550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3690635 3.8778255 2.4945483 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 125.0196652124 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= 0.696D+00 DiagD=T ESCF= 8.886075 Diff= 0.455D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.493817 Diff=-0.539D+01 RMSDP= 0.608D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.121700 Diff=-0.372D+00 RMSDP= 0.303D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.062954 Diff=-0.587D-01 RMSDP= 0.881D-03. It= 5 PL= 0.614D-03 DiagD=F ESCF= 3.073901 Diff= 0.109D-01 RMSDP= 0.654D-03. 3-point extrapolation. It= 6 PL= 0.395D-03 DiagD=F ESCF= 3.071770 Diff=-0.213D-02 RMSDP= 0.982D-03. It= 7 PL= 0.155D-02 DiagD=F ESCF= 3.066453 Diff=-0.532D-02 RMSDP= 0.974D-03. It= 8 PL= 0.628D-03 DiagD=F ESCF= 3.075108 Diff= 0.865D-02 RMSDP= 0.728D-03. It= 9 PL= 0.440D-03 DiagD=F ESCF= 3.072480 Diff=-0.263D-02 RMSDP= 0.132D-02. It= 10 PL= 0.179D-03 DiagD=F ESCF= 3.066745 Diff=-0.573D-02 RMSDP= 0.229D-03. 4-point extrapolation. It= 11 PL= 0.146D-03 DiagD=F ESCF= 3.069322 Diff= 0.258D-02 RMSDP= 0.176D-03. It= 12 PL= 0.207D-03 DiagD=F ESCF= 3.069227 Diff=-0.953D-04 RMSDP= 0.945D-03. It= 13 PL= 0.113D-03 DiagD=F ESCF= 3.066514 Diff=-0.271D-02 RMSDP= 0.136D-03. It= 14 PL= 0.731D-04 DiagD=F ESCF= 3.069077 Diff= 0.256D-02 RMSDP= 0.100D-03. 3-point extrapolation. It= 15 PL= 0.592D-04 DiagD=F ESCF= 3.069027 Diff=-0.500D-04 RMSDP= 0.255D-03. It= 16 PL= 0.235D-03 DiagD=F ESCF= 3.069005 Diff=-0.228D-04 RMSDP= 0.117D-03. It= 17 PL= 0.669D-04 DiagD=F ESCF= 3.069050 Diff= 0.454D-04 RMSDP= 0.880D-04. It= 18 PL= 0.524D-04 DiagD=F ESCF= 3.069012 Diff=-0.384D-04 RMSDP= 0.263D-03. It= 19 PL= 0.436D-05 DiagD=F ESCF= 3.068815 Diff=-0.197D-03 RMSDP= 0.330D-05. It= 20 PL= 0.452D-05 DiagD=F ESCF= 3.068959 Diff= 0.144D-03 RMSDP= 0.308D-05. It= 21 PL= 0.251D-05 DiagD=F ESCF= 3.068959 Diff=-0.471D-07 RMSDP= 0.505D-05. It= 22 PL= 0.101D-05 DiagD=F ESCF= 3.068959 Diff=-0.873D-07 RMSDP= 0.108D-05. 4-point extrapolation. It= 23 PL= 0.813D-06 DiagD=F ESCF= 3.068959 Diff= 0.333D-07 RMSDP= 0.826D-06. It= 24 PL= 0.143D-05 DiagD=F ESCF= 3.068959 Diff=-0.872D-08 RMSDP= 0.383D-05. It= 25 PL= 0.623D-06 DiagD=F ESCF= 3.068959 Diff=-0.444D-07 RMSDP= 0.585D-06. It= 26 PL= 0.418D-06 DiagD=F ESCF= 3.068959 Diff= 0.473D-07 RMSDP= 0.434D-06. 3-point extrapolation. It= 27 PL= 0.317D-06 DiagD=F ESCF= 3.068959 Diff=-0.937D-09 RMSDP= 0.107D-05. It= 28 PL= 0.122D-05 DiagD=F ESCF= 3.068959 Diff=-0.463D-09 RMSDP= 0.509D-06. It= 29 PL= 0.367D-06 DiagD=F ESCF= 3.068959 Diff= 0.919D-09 RMSDP= 0.383D-06. It= 30 PL= 0.275D-06 DiagD=F ESCF= 3.068959 Diff=-0.735D-09 RMSDP= 0.103D-05. It= 31 PL= 0.382D-07 DiagD=F ESCF= 3.068959 Diff=-0.310D-08 RMSDP= 0.443D-07. Energy= 0.112784382441 NIter= 32. Dipole moment= 0.206289 -0.055586 0.058687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472433 -0.013155683 0.003043743 2 6 -0.011104155 0.006017451 -0.009926708 3 6 -0.014247550 -0.006780414 -0.010908731 4 6 0.001714581 0.012579034 0.001836804 5 1 -0.001001296 -0.000099343 0.000624782 6 1 -0.000335429 0.000253012 0.000425622 7 6 0.013881999 0.002294742 0.008781129 8 6 0.010735634 -0.000712947 0.007860796 9 1 0.000641043 0.000420780 -0.000032970 10 1 0.000848416 -0.000121270 -0.000246222 11 1 0.000184763 -0.000232678 0.000843827 12 1 0.001074251 0.000539170 0.000885903 13 1 -0.002326378 0.000270988 -0.001095537 14 1 -0.001184748 -0.001033509 -0.000895693 15 1 0.000417448 0.000362338 -0.000602979 16 1 0.000228988 -0.000601671 -0.000593767 ------------------------------------------------------------------- Cartesian Forces: Max 0.014247550 RMS 0.005483560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010485071 RMS 0.002476562 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07097 0.00586 0.01571 0.01841 0.02011 Eigenvalues --- 0.02180 0.02225 0.02255 0.02328 0.02357 Eigenvalues --- 0.02446 0.02471 0.02644 0.02688 0.07497 Eigenvalues --- 0.12820 0.14482 0.15081 0.15519 0.15700 Eigenvalues --- 0.15910 0.15927 0.16001 0.16004 0.16241 Eigenvalues --- 0.19127 0.22151 0.22370 0.31003 0.31217 Eigenvalues --- 0.31984 0.32643 0.33436 0.33442 0.33573 Eigenvalues --- 0.33575 0.36225 0.37355 0.39253 0.41652 Eigenvalues --- 0.43470 0.530171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10206 0.10515 0.00008 -0.02762 0.39706 R6 R7 R8 R9 R10 1 0.08989 0.09760 -0.01992 -0.10254 -0.02210 R11 R12 R13 R14 R15 1 0.45776 0.10057 0.12714 -0.01845 0.00051 R16 R17 R18 R19 R20 1 0.27592 0.19803 -0.14905 -0.01550 -0.01816 R21 R22 R23 R24 A1 1 0.09592 -0.02076 -0.02042 0.05455 0.04373 A2 A3 A4 A5 A6 1 -0.00861 -0.04276 0.05326 0.06828 -0.00258 A7 A8 A9 A10 A11 1 0.05213 0.07153 -0.00639 0.05120 -0.04580 A12 A13 A14 A15 A16 1 -0.01038 0.05884 0.06551 0.00346 0.07406 A17 A18 D1 D2 D3 1 0.07136 0.00635 -0.10469 0.15332 -0.04578 D4 D5 D6 D7 D8 1 0.21223 0.01875 0.05910 -0.03762 0.00273 D9 D10 D11 D12 D13 1 0.12127 0.07830 -0.18456 -0.22753 0.00756 D14 D15 D16 1 0.29224 -0.28700 -0.00233 RFO step: Lambda0=1.388275517D-03 Lambda=-2.46831284D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.04439427 RMS(Int)= 0.00136393 Iteration 2 RMS(Cart)= 0.00136303 RMS(Int)= 0.00034203 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00034202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64885 -0.00186 0.00000 -0.01355 -0.01356 2.63529 R2 2.59798 0.01049 0.00000 0.04050 0.04050 2.63848 R3 2.08019 0.00045 0.00000 0.00127 0.00127 2.08147 R4 2.07815 0.00028 0.00000 -0.00130 -0.00130 2.07686 R5 3.86971 -0.00442 0.00000 0.03213 0.03206 3.90177 R6 4.49668 -0.00236 0.00000 -0.04653 -0.04650 4.45018 R7 4.55176 -0.00286 0.00000 -0.05412 -0.05418 4.49758 R8 2.08294 0.00181 0.00000 -0.00012 -0.00021 2.08274 R9 2.63584 -0.00050 0.00000 -0.01263 -0.01261 2.62323 R10 2.07474 0.00123 0.00000 0.00268 0.00267 2.07740 R11 4.09561 -0.00586 0.00000 0.02619 0.02618 4.12178 R12 4.63555 -0.00289 0.00000 -0.05490 -0.05489 4.58066 R13 4.66544 -0.00319 0.00000 -0.04565 -0.04556 4.61989 R14 2.07714 0.00240 0.00000 0.00164 0.00171 2.07884 R15 2.08278 0.00024 0.00000 0.00064 0.00064 2.08343 R16 4.97258 -0.00224 0.00000 0.06287 0.06290 5.03548 R17 4.75329 -0.00091 0.00000 0.04781 0.04781 4.80110 R18 2.64870 -0.00187 0.00000 -0.02725 -0.02725 2.62145 R19 2.07647 0.00119 0.00000 0.00186 0.00186 2.07832 R20 2.07579 0.00119 0.00000 0.00102 0.00098 2.07677 R21 4.68669 -0.00609 0.00000 -0.12567 -0.12584 4.56085 R22 2.08323 0.00062 0.00000 -0.00103 -0.00104 2.08219 R23 2.08168 0.00092 0.00000 -0.00023 -0.00019 2.08149 R24 4.54649 -0.00516 0.00000 -0.11157 -0.11139 4.43510 A1 2.10675 -0.00073 0.00000 0.01943 0.01912 2.12587 A2 2.07284 0.00111 0.00000 -0.00385 -0.00420 2.06864 A3 2.09261 -0.00056 0.00000 -0.02203 -0.02229 2.07032 A4 2.07656 -0.00030 0.00000 0.00956 0.00906 2.08561 A5 2.09049 -0.00003 0.00000 0.01980 0.01935 2.10984 A6 2.00797 -0.00110 0.00000 -0.00492 -0.00548 2.00249 A7 2.08091 0.00015 0.00000 0.00950 0.00897 2.08988 A8 2.10723 -0.00003 0.00000 0.01905 0.01848 2.12571 A9 2.01668 -0.00136 0.00000 -0.00708 -0.00766 2.00902 A10 2.11587 -0.00084 0.00000 0.02016 0.02002 2.13588 A11 2.08777 -0.00055 0.00000 -0.02102 -0.02121 2.06656 A12 2.07020 0.00123 0.00000 -0.00368 -0.00385 2.06634 A13 2.08282 -0.00082 0.00000 0.01059 0.00974 2.09255 A14 2.08312 -0.00059 0.00000 0.01365 0.01287 2.09599 A15 2.01949 0.00012 0.00000 0.00696 0.00603 2.02552 A16 2.06831 -0.00071 0.00000 0.01560 0.01488 2.08319 A17 2.06913 -0.00093 0.00000 0.01285 0.01206 2.08120 A18 2.00708 0.00003 0.00000 0.00633 0.00550 2.01257 D1 2.99894 -0.00022 0.00000 -0.02261 -0.02282 2.97612 D2 -0.64915 -0.00366 0.00000 0.02914 0.02926 -0.61989 D3 0.01624 0.00106 0.00000 0.02582 0.02583 0.04207 D4 2.65134 -0.00238 0.00000 0.07756 0.07791 2.72925 D5 0.02627 -0.00019 0.00000 0.00669 0.00679 0.03306 D6 -2.96674 0.00095 0.00000 0.04285 0.04275 -2.92399 D7 3.00718 -0.00133 0.00000 -0.04057 -0.04027 2.96691 D8 0.01417 -0.00019 0.00000 -0.00441 -0.00431 0.00986 D9 -2.94340 -0.00037 0.00000 -0.00660 -0.00644 -2.94983 D10 0.05107 -0.00164 0.00000 -0.04388 -0.04383 0.00724 D11 0.63146 0.00321 0.00000 -0.06113 -0.06102 0.57044 D12 -2.65726 0.00194 0.00000 -0.09840 -0.09842 -2.75568 D13 0.07580 -0.00020 0.00000 -0.00745 -0.00745 0.06834 D14 2.64935 -0.00319 0.00000 0.05933 0.05965 2.70900 D15 -2.58578 0.00273 0.00000 -0.08102 -0.08139 -2.66718 D16 -0.01223 -0.00026 0.00000 -0.01423 -0.01429 -0.02652 Item Value Threshold Converged? Maximum Force 0.010485 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.149345 0.001800 NO RMS Displacement 0.044035 0.001200 NO Predicted change in Energy=-6.229510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242746 -0.691488 -0.254175 2 6 0 0.340673 -1.417269 0.523154 3 6 0 0.405844 1.456703 0.543953 4 6 0 1.257124 0.704662 -0.253994 5 1 0 0.323378 2.541007 0.382776 6 1 0 0.254311 -2.503449 0.379585 7 6 0 -1.454722 0.669795 -0.278547 8 6 0 -1.425509 -0.717092 -0.285204 9 1 0 -2.004564 1.202699 0.510916 10 1 0 -2.009157 -1.273312 0.465820 11 1 0 -1.254009 -1.247142 -1.235405 12 1 0 -1.283060 1.229012 -1.208905 13 1 0 0.078414 1.105671 1.533768 14 1 0 0.035655 -1.058110 1.519485 15 1 0 1.820572 -1.224977 -1.025363 16 1 0 1.839868 1.223257 -1.033081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394538 0.000000 3 C 2.439701 2.874787 0.000000 4 C 1.396224 2.438530 1.388151 0.000000 5 H 3.420522 3.960803 1.099315 2.156275 0.000000 6 H 2.159133 1.099025 3.966457 3.420384 5.044930 7 C 3.021592 2.867404 2.181154 2.712181 2.664662 8 C 2.668558 2.064725 2.960868 3.036260 3.757661 9 H 3.836448 3.516322 2.423979 3.386995 2.688272 10 H 3.381093 2.354934 3.645726 3.885756 4.471762 11 H 2.739589 2.380017 3.637582 3.328437 4.410979 12 H 3.313537 3.555185 2.444740 2.763934 2.614464 13 H 2.789658 2.730448 1.100076 2.178591 1.856067 14 H 2.176546 1.102137 2.722680 2.782907 3.785305 15 H 1.101464 2.150577 3.414033 2.153135 4.290348 16 H 2.151627 3.412013 2.144286 1.102502 2.457816 6 7 8 9 10 6 H 0.000000 7 C 3.663797 0.000000 8 C 2.540632 1.387211 0.000000 9 H 4.342269 1.099802 2.157477 0.000000 10 H 2.577588 2.153404 1.101846 2.476426 0.000000 11 H 2.541954 2.151863 1.101475 3.100757 1.861477 12 H 4.337980 1.098980 2.158896 1.865220 3.097345 13 H 3.793260 2.413499 2.982097 2.322593 3.340363 14 H 1.853695 2.905132 2.346954 3.207953 2.310363 15 H 2.462020 3.856870 3.367911 4.783872 4.110084 16 H 4.289283 3.424904 3.871299 4.142947 4.826444 11 12 13 14 15 11 H 0.000000 12 H 2.476466 0.000000 13 H 3.870322 3.064487 0.000000 14 H 3.047684 3.796583 2.164250 0.000000 15 H 3.081827 3.960844 3.875073 3.112880 0.000000 16 H 3.964326 3.127879 3.115327 3.869808 2.448322 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 -0.865508 1.123353 -0.282757 2 6 0 0.226541 1.437564 0.525597 3 6 0 -0.957701 -1.181930 0.510535 4 6 0 -1.424628 -0.155921 -0.299558 5 1 0 -1.301312 -2.211910 0.338585 6 1 0 0.734672 2.403570 0.397186 7 6 0 1.084512 -1.184610 -0.255489 8 6 0 1.600087 0.103199 -0.246368 9 1 0 1.360042 -1.891018 0.541151 10 1 0 2.333628 0.385949 0.525664 11 1 0 1.675976 0.659163 -1.194203 12 1 0 0.733802 -1.631075 -1.196461 13 1 0 -0.546740 -0.988059 1.512380 14 1 0 0.339021 0.986593 1.524937 15 1 0 -1.167062 1.841226 -1.061826 16 1 0 -2.141845 -0.404366 -1.099172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3079359 3.8775182 2.4492692 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 124.7287429199 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= 0.695D+00 DiagD=T ESCF= 8.980414 Diff= 0.464D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.505418 Diff=-0.547D+01 RMSDP= 0.625D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.117196 Diff=-0.388D+00 RMSDP= 0.313D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.054282 Diff=-0.629D-01 RMSDP= 0.837D-03. It= 5 PL= 0.669D-03 DiagD=F ESCF= 3.066609 Diff= 0.123D-01 RMSDP= 0.607D-03. 3-point extrapolation. It= 6 PL= 0.348D-03 DiagD=F ESCF= 3.064747 Diff=-0.186D-02 RMSDP= 0.892D-03. It= 7 PL= 0.147D-02 DiagD=F ESCF= 3.059654 Diff=-0.509D-02 RMSDP= 0.922D-03. It= 8 PL= 0.537D-03 DiagD=F ESCF= 3.067836 Diff= 0.818D-02 RMSDP= 0.687D-03. It= 9 PL= 0.416D-03 DiagD=F ESCF= 3.065490 Diff=-0.235D-02 RMSDP= 0.122D-02. It= 10 PL= 0.184D-03 DiagD=F ESCF= 3.060558 Diff=-0.493D-02 RMSDP= 0.225D-03. 4-point extrapolation. It= 11 PL= 0.142D-03 DiagD=F ESCF= 3.062706 Diff= 0.215D-02 RMSDP= 0.171D-03. It= 12 PL= 0.258D-03 DiagD=F ESCF= 3.062371 Diff=-0.335D-03 RMSDP= 0.780D-03. It= 13 PL= 0.982D-04 DiagD=F ESCF= 3.060500 Diff=-0.187D-02 RMSDP= 0.116D-03. It= 14 PL= 0.701D-04 DiagD=F ESCF= 3.062456 Diff= 0.196D-02 RMSDP= 0.882D-04. 3-point extrapolation. It= 15 PL= 0.544D-04 DiagD=F ESCF= 3.062418 Diff=-0.383D-04 RMSDP= 0.221D-03. It= 16 PL= 0.216D-03 DiagD=F ESCF= 3.062400 Diff=-0.182D-04 RMSDP= 0.102D-03. It= 17 PL= 0.626D-04 DiagD=F ESCF= 3.062436 Diff= 0.361D-04 RMSDP= 0.776D-04. It= 18 PL= 0.480D-04 DiagD=F ESCF= 3.062406 Diff=-0.296D-04 RMSDP= 0.227D-03. It= 19 PL= 0.394D-05 DiagD=F ESCF= 3.062259 Diff=-0.147D-03 RMSDP= 0.422D-05. It= 20 PL= 0.329D-05 DiagD=F ESCF= 3.062366 Diff= 0.107D-03 RMSDP= 0.315D-05. It= 21 PL= 0.205D-05 DiagD=F ESCF= 3.062366 Diff=-0.497D-07 RMSDP= 0.545D-05. It= 22 PL= 0.942D-06 DiagD=F ESCF= 3.062366 Diff=-0.994D-07 RMSDP= 0.104D-05. 4-point extrapolation. It= 23 PL= 0.707D-06 DiagD=F ESCF= 3.062366 Diff= 0.423D-07 RMSDP= 0.788D-06. It= 24 PL= 0.124D-05 DiagD=F ESCF= 3.062366 Diff=-0.706D-08 RMSDP= 0.370D-05. It= 25 PL= 0.504D-06 DiagD=F ESCF= 3.062366 Diff=-0.417D-07 RMSDP= 0.558D-06. It= 26 PL= 0.372D-06 DiagD=F ESCF= 3.062366 Diff= 0.437D-07 RMSDP= 0.424D-06. 3-point extrapolation. It= 27 PL= 0.289D-06 DiagD=F ESCF= 3.062366 Diff=-0.880D-09 RMSDP= 0.109D-05. It= 28 PL= 0.116D-05 DiagD=F ESCF= 3.062366 Diff=-0.405D-09 RMSDP= 0.488D-06. It= 29 PL= 0.333D-06 DiagD=F ESCF= 3.062366 Diff= 0.797D-09 RMSDP= 0.371D-06. It= 30 PL= 0.251D-06 DiagD=F ESCF= 3.062366 Diff=-0.678D-09 RMSDP= 0.104D-05. It= 31 PL= 0.581D-07 DiagD=F ESCF= 3.062366 Diff=-0.314D-08 RMSDP= 0.330D-07. Energy= 0.112542084047 NIter= 32. Dipole moment= 0.208708 -0.074201 0.050383 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007181401 -0.003548676 0.004865902 2 6 0.006511123 0.009543277 -0.004252251 3 6 0.001200634 -0.009584369 -0.006873267 4 6 -0.005126428 0.003498225 0.005182349 5 1 -0.001005618 -0.001353907 -0.000124534 6 1 -0.000404321 0.000166699 -0.000364208 7 6 0.003483708 -0.000634722 0.003125250 8 6 -0.001125220 0.002198822 -0.000633897 9 1 0.000280693 0.000220583 -0.000986881 10 1 -0.000044531 -0.000009892 -0.000452071 11 1 -0.000487518 -0.000081545 0.000499518 12 1 0.000379601 0.000188112 0.001122115 13 1 0.000144035 -0.000396067 -0.001182166 14 1 0.001132323 -0.000006188 -0.000271720 15 1 0.001174738 0.000619688 0.000216166 16 1 0.001068182 -0.000820042 0.000129695 ------------------------------------------------------------------- Cartesian Forces: Max 0.009584369 RMS 0.003185633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010824126 RMS 0.002611114 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.07662 0.00314 0.01501 0.01687 0.01926 Eigenvalues --- 0.02074 0.02209 0.02246 0.02284 0.02333 Eigenvalues --- 0.02371 0.02448 0.02629 0.02918 0.07842 Eigenvalues --- 0.12815 0.14489 0.15078 0.15530 0.15692 Eigenvalues --- 0.15840 0.15882 0.16001 0.16005 0.16253 Eigenvalues --- 0.19126 0.22361 0.22474 0.31305 0.31430 Eigenvalues --- 0.32033 0.32737 0.33436 0.33442 0.33573 Eigenvalues --- 0.33575 0.36193 0.37337 0.39394 0.41616 Eigenvalues --- 0.43665 0.532401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14659 0.08632 0.00083 -0.02375 0.40689 R6 R7 R8 R9 R10 1 0.09552 0.09538 -0.02417 -0.14329 -0.01972 R11 R12 R13 R14 R15 1 0.43314 0.08782 0.10765 -0.02142 0.00075 R16 R17 R18 R19 R20 1 0.23976 0.18028 -0.16080 -0.01858 -0.02070 R21 R22 R23 R24 A1 1 0.05156 -0.02494 -0.02455 0.04082 0.01277 A2 A3 A4 A5 A6 1 0.01507 -0.03642 0.04747 0.05779 -0.00255 A7 A8 A9 A10 A11 1 0.04524 0.05759 -0.00964 0.01837 -0.03854 A12 A13 A14 A15 A16 1 0.01456 0.05914 0.06275 -0.00763 0.07604 A17 A18 D1 D2 D3 1 0.07303 -0.00306 -0.08697 0.17087 -0.03476 D4 D5 D6 D7 D8 1 0.22308 0.01384 0.04814 -0.03251 0.00179 D9 D10 D11 D12 D13 1 0.08757 0.04791 -0.19997 -0.23962 -0.00411 D14 D15 D16 1 0.31531 -0.32271 -0.00329 RFO step: Lambda0=2.378847745D-05 Lambda=-2.72026914D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.05441055 RMS(Int)= 0.00164116 Iteration 2 RMS(Cart)= 0.00144956 RMS(Int)= 0.00037253 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00037253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63529 -0.01082 0.00000 -0.02308 -0.02302 2.61228 R2 2.63848 -0.00510 0.00000 -0.01531 -0.01523 2.62325 R3 2.08147 0.00016 0.00000 0.00090 0.00090 2.08236 R4 2.07686 0.00177 0.00000 0.00000 -0.00012 2.07673 R5 3.90177 0.00097 0.00000 0.05355 0.05307 3.95483 R6 4.45018 0.00197 0.00000 0.02410 0.02425 4.47443 R7 4.49758 0.00152 0.00000 0.00271 0.00331 4.50089 R8 2.08274 -0.00025 0.00000 -0.00177 -0.00141 2.08133 R9 2.62323 -0.00982 0.00000 -0.01144 -0.01143 2.61180 R10 2.07740 0.00131 0.00000 0.00440 0.00454 2.08194 R11 4.12178 -0.00077 0.00000 -0.11870 -0.11873 4.00306 R12 4.58066 0.00092 0.00000 -0.07895 -0.07882 4.50184 R13 4.61989 0.00039 0.00000 -0.08773 -0.08806 4.53183 R14 2.07884 0.00009 0.00000 0.00246 0.00211 2.08095 R15 2.08343 0.00009 0.00000 0.00006 0.00006 2.08349 R16 5.03548 -0.00421 0.00000 -0.07237 -0.07260 4.96288 R17 4.80110 -0.00304 0.00000 0.04557 0.04576 4.84686 R18 2.62145 -0.00379 0.00000 0.00476 0.00468 2.62613 R19 2.07832 -0.00114 0.00000 0.00247 0.00241 2.08074 R20 2.07677 -0.00097 0.00000 0.00278 0.00293 2.07970 R21 4.56085 -0.00250 0.00000 -0.11804 -0.11724 4.44361 R22 2.08219 -0.00123 0.00000 -0.00358 -0.00365 2.07854 R23 2.08149 -0.00122 0.00000 -0.00306 -0.00334 2.07814 R24 4.43510 -0.00066 0.00000 -0.00895 -0.00976 4.42534 A1 2.12587 -0.00349 0.00000 -0.02828 -0.02813 2.09774 A2 2.06864 0.00275 0.00000 0.02077 0.02082 2.08947 A3 2.07032 0.00089 0.00000 0.00735 0.00719 2.07751 A4 2.08561 -0.00091 0.00000 0.00893 0.00877 2.09438 A5 2.10984 -0.00104 0.00000 -0.00147 -0.00198 2.10786 A6 2.00249 0.00069 0.00000 0.00894 0.00866 2.01115 A7 2.08988 -0.00042 0.00000 -0.00434 -0.00480 2.08508 A8 2.12571 -0.00123 0.00000 -0.01207 -0.01220 2.11351 A9 2.00902 0.00046 0.00000 0.00062 0.00025 2.00927 A10 2.13588 -0.00387 0.00000 -0.03053 -0.03047 2.10541 A11 2.06656 0.00093 0.00000 0.00897 0.00900 2.07557 A12 2.06634 0.00302 0.00000 0.01980 0.01961 2.08596 A13 2.09255 0.00105 0.00000 0.00093 0.00105 2.09360 A14 2.09599 0.00068 0.00000 -0.00070 -0.00090 2.09508 A15 2.02552 -0.00109 0.00000 -0.00091 -0.00088 2.02464 A16 2.08319 0.00102 0.00000 0.01059 0.01007 2.09326 A17 2.08120 0.00106 0.00000 0.00969 0.00951 2.09071 A18 2.01257 -0.00094 0.00000 0.00529 0.00461 2.01718 D1 2.97612 0.00216 0.00000 0.01360 0.01348 2.98960 D2 -0.61989 -0.00083 0.00000 0.05717 0.05664 -0.56325 D3 0.04207 0.00121 0.00000 0.01341 0.01316 0.05524 D4 2.72925 -0.00178 0.00000 0.05699 0.05632 2.78557 D5 0.03306 -0.00028 0.00000 -0.01848 -0.01919 0.01387 D6 -2.92399 -0.00113 0.00000 -0.00951 -0.01011 -2.93410 D7 2.96691 0.00088 0.00000 -0.01676 -0.01727 2.94964 D8 0.00986 0.00003 0.00000 -0.00779 -0.00819 0.00167 D9 -2.94983 -0.00236 0.00000 -0.08647 -0.08646 -3.03630 D10 0.00724 -0.00172 0.00000 -0.09653 -0.09671 -0.08947 D11 0.57044 0.00123 0.00000 -0.03757 -0.03818 0.53226 D12 -2.75568 0.00188 0.00000 -0.04763 -0.04842 -2.80410 D13 0.06834 -0.00054 0.00000 -0.04926 -0.04956 0.01878 D14 2.70900 0.00169 0.00000 0.00831 0.00879 2.71779 D15 -2.66718 -0.00211 0.00000 -0.04716 -0.04731 -2.71448 D16 -0.02652 0.00012 0.00000 0.01041 0.01105 -0.01547 Item Value Threshold Converged? Maximum Force 0.010824 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.221776 0.001800 NO RMS Displacement 0.054494 0.001200 NO Predicted change in Energy=-1.269498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246727 -0.693095 -0.269616 2 6 0 0.366040 -1.389995 0.536382 3 6 0 0.373105 1.397587 0.541628 4 6 0 1.242614 0.695062 -0.271157 5 1 0 0.315252 2.494241 0.453409 6 1 0 0.270808 -2.479869 0.432361 7 6 0 -1.442203 0.689634 -0.289493 8 6 0 -1.431004 -0.700000 -0.284826 9 1 0 -2.003072 1.237514 0.483573 10 1 0 -1.996978 -1.250889 0.480686 11 1 0 -1.237965 -1.247937 -1.218557 12 1 0 -1.243914 1.239043 -1.222229 13 1 0 0.042792 0.988312 1.509102 14 1 0 0.048225 -0.981629 1.508646 15 1 0 1.812407 -1.227067 -1.050095 16 1 0 1.804733 1.229054 -1.055032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382357 0.000000 3 C 2.406716 2.787596 0.000000 4 C 1.388164 2.401658 1.382102 0.000000 5 H 3.398459 3.885454 1.101716 2.149893 0.000000 6 H 2.153543 1.098961 3.880344 3.394043 4.974353 7 C 3.023686 2.876920 2.118326 2.684885 2.626244 8 C 2.677783 2.092808 2.887510 3.015729 3.714509 9 H 3.854314 3.538260 2.382270 3.376144 2.637214 10 H 3.375753 2.367765 3.554636 3.853174 4.401494 11 H 2.716990 2.381770 3.562667 3.290301 4.383132 12 H 3.293011 3.549156 2.398141 2.717218 2.610418 13 H 2.727715 2.589791 1.101191 2.166770 1.859179 14 H 2.163764 1.101393 2.588695 2.721315 3.642321 15 H 1.101938 2.153005 3.390277 2.150811 4.283705 16 H 2.150094 3.385535 2.151112 1.102535 2.468733 6 7 8 9 10 6 H 0.000000 7 C 3.674401 0.000000 8 C 2.564850 1.389687 0.000000 9 H 4.357991 1.101080 2.161402 0.000000 10 H 2.579841 2.160227 1.099916 2.488413 0.000000 11 H 2.553348 2.158484 1.099705 3.108070 1.861058 12 H 4.343081 1.100530 2.161854 1.867105 3.109146 13 H 3.638631 2.351460 2.870654 2.302036 3.198800 14 H 1.858132 2.871898 2.341789 3.191111 2.304790 15 H 2.478652 3.852888 3.373892 4.794181 4.105517 16 H 4.280347 3.379293 3.845057 4.106915 4.791822 11 12 13 14 15 11 H 0.000000 12 H 2.486989 0.000000 13 H 3.752502 3.029629 0.000000 14 H 3.027018 3.749491 1.969948 0.000000 15 H 3.055092 3.930957 3.819546 3.117649 0.000000 16 H 3.926861 3.053245 3.120445 3.813775 2.456138 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 -1.201607 0.761492 -0.296238 2 6 0 -0.301066 1.407275 0.530139 3 6 0 -0.462507 -1.375641 0.527581 4 6 0 -1.274295 -0.624758 -0.301504 5 1 0 -0.463569 -2.473676 0.437596 6 1 0 -0.143468 2.490363 0.431150 7 6 0 1.406488 -0.768021 -0.262965 8 6 0 1.472118 0.620091 -0.254722 9 1 0 1.919585 -1.347339 0.520297 10 1 0 2.051282 1.137583 0.524114 11 1 0 1.329628 1.179342 -1.190824 12 1 0 1.198005 -1.304140 -1.201196 13 1 0 -0.130726 -0.986808 1.502953 14 1 0 -0.027116 0.980408 1.507790 15 1 0 -1.720119 1.327200 -1.087053 16 1 0 -1.848285 -1.125564 -1.098569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4081102 3.9091151 2.5072922 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 125.5810292865 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= 0.695D+00 DiagD=T ESCF= 11.724434 Diff= 0.739D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 4.075388 Diff=-0.765D+01 RMSDP= 0.101D-01. It= 3 PL= 0.136D-01 DiagD=F ESCF= 3.241993 Diff=-0.833D+00 RMSDP= 0.607D-02. It= 4 PL= 0.184D-02 DiagD=F ESCF= 3.026959 Diff=-0.215D+00 RMSDP= 0.125D-02. It= 5 PL= 0.852D-03 DiagD=F ESCF= 3.067926 Diff= 0.410D-01 RMSDP= 0.623D-03. 3-point extrapolation. It= 6 PL= 0.406D-03 DiagD=F ESCF= 3.065415 Diff=-0.251D-02 RMSDP= 0.618D-03. It= 7 PL= 0.910D-01 DiagD=F ESCF= -48.129560 Diff=-0.512D+02 RMSDP= 0.910D-01. It= 8 PL= 0.371D-01 DiagD=F ESCF= 14.626150 Diff= 0.628D+02 RMSDP= 0.327D-01. It= 9 PL= 0.216D-01 DiagD=F ESCF= 6.945928 Diff=-0.768D+01 RMSDP= 0.362D-01. It= 10 PL= 0.144D-01 DiagD=F ESCF= 0.857310 Diff=-0.609D+01 RMSDP= 0.583D-02. It= 11 PL= 0.453D-02 DiagD=F ESCF= 3.167009 Diff= 0.231D+01 RMSDP= 0.312D-02. It= 12 PL= 0.318D-02 DiagD=F ESCF= 3.112451 Diff=-0.546D-01 RMSDP= 0.511D-02. It= 13 PL= 0.492D-03 DiagD=F ESCF= 3.022146 Diff=-0.903D-01 RMSDP= 0.746D-03. It= 14 PL= 0.351D-03 DiagD=F ESCF= 3.068129 Diff= 0.460D-01 RMSDP= 0.559D-03. It= 15 PL= 0.238D-03 DiagD=F ESCF= 3.066565 Diff=-0.156D-02 RMSDP= 0.131D-02. It= 16 PL= 0.127D-03 DiagD=F ESCF= 3.061319 Diff=-0.525D-02 RMSDP= 0.105D-03. It= 17 PL= 0.625D-04 DiagD=F ESCF= 3.064589 Diff= 0.327D-02 RMSDP= 0.776D-04. It= 18 PL= 0.378D-04 DiagD=F ESCF= 3.064558 Diff=-0.308D-04 RMSDP= 0.139D-03. It= 19 PL= 0.140D-04 DiagD=F ESCF= 3.064493 Diff=-0.650D-04 RMSDP= 0.241D-04. 4-point extrapolation. It= 20 PL= 0.890D-05 DiagD=F ESCF= 3.064522 Diff= 0.295D-04 RMSDP= 0.184D-04. It= 21 PL= 0.106D-04 DiagD=F ESCF= 3.064523 Diff= 0.622D-06 RMSDP= 0.902D-04. It= 22 PL= 0.850D-05 DiagD=F ESCF= 3.064497 Diff=-0.260D-04 RMSDP= 0.110D-04. It= 23 PL= 0.540D-05 DiagD=F ESCF= 3.064519 Diff= 0.222D-04 RMSDP= 0.834D-05. 3-point extrapolation. It= 24 PL= 0.306D-05 DiagD=F ESCF= 3.064519 Diff=-0.343D-06 RMSDP= 0.128D-04. It= 25 PL= 0.118D-04 DiagD=F ESCF= 3.064518 Diff=-0.785D-06 RMSDP= 0.119D-04. It= 26 PL= 0.470D-05 DiagD=F ESCF= 3.064519 Diff= 0.129D-05 RMSDP= 0.914D-05. It= 27 PL= 0.329D-05 DiagD=F ESCF= 3.064519 Diff=-0.411D-06 RMSDP= 0.168D-04. 3-point extrapolation. It= 28 PL= 0.126D-05 DiagD=F ESCF= 3.064518 Diff=-0.921D-06 RMSDP= 0.277D-05. It= 29 PL= 0.146D-05 DiagD=F ESCF= 3.064519 Diff= 0.513D-06 RMSDP= 0.196D-05. It= 30 PL= 0.880D-06 DiagD=F ESCF= 3.064518 Diff=-0.107D-06 RMSDP= 0.358D-05. It= 31 PL= 0.377D-06 DiagD=F ESCF= 3.064518 Diff=-0.427D-07 RMSDP= 0.611D-06. 4-point extrapolation. It= 32 PL= 0.237D-06 DiagD=F ESCF= 3.064518 Diff= 0.195D-07 RMSDP= 0.465D-06. It= 33 PL= 0.225D-06 DiagD=F ESCF= 3.064518 Diff= 0.940D-09 RMSDP= 0.209D-05. It= 34 PL= 0.183D-06 DiagD=F ESCF= 3.064518 Diff=-0.146D-07 RMSDP= 0.213D-06. It= 35 PL= 0.121D-06 DiagD=F ESCF= 3.064518 Diff= 0.114D-07 RMSDP= 0.160D-06. It= 36 PL= 0.685D-07 DiagD=F ESCF= 3.064518 Diff=-0.126D-09 RMSDP= 0.257D-06. It= 37 PL= 0.389D-07 DiagD=F ESCF= 3.064518 Diff=-0.231D-09 RMSDP= 0.568D-07. Energy= 0.112621184591 NIter= 38. Dipole moment= 0.220953 -0.010414 0.053787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001029272 -0.007580079 -0.003815305 2 6 -0.002981283 -0.002972186 0.000959076 3 6 -0.001318138 0.003765112 0.000369827 4 6 0.002261210 0.008521977 -0.002578524 5 1 -0.002713821 -0.002396172 -0.000564648 6 1 -0.000580580 0.000213970 0.000139171 7 6 0.002921592 -0.002514800 0.001754165 8 6 0.001095157 0.003845183 0.000211570 9 1 -0.000769914 -0.000439497 -0.001759846 10 1 -0.001377178 0.000206185 -0.000554242 11 1 -0.001446448 0.000143922 -0.000420440 12 1 -0.001746148 -0.000541857 0.000723771 13 1 0.001465114 0.002722521 0.001245179 14 1 0.001487436 -0.002844985 0.001680882 15 1 0.001291199 -0.000021006 0.001191106 16 1 0.001382531 -0.000108289 0.001418257 ------------------------------------------------------------------- Cartesian Forces: Max 0.008521977 RMS 0.002430248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011365830 RMS 0.002456996 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.07529 -0.00799 0.01535 0.01900 0.01949 Eigenvalues --- 0.02168 0.02199 0.02257 0.02277 0.02319 Eigenvalues --- 0.02341 0.02462 0.02620 0.03104 0.09076 Eigenvalues --- 0.12775 0.14572 0.15118 0.15542 0.15727 Eigenvalues --- 0.15842 0.15867 0.16002 0.16005 0.16287 Eigenvalues --- 0.19153 0.22372 0.22857 0.31312 0.31523 Eigenvalues --- 0.32021 0.32760 0.33436 0.33441 0.33573 Eigenvalues --- 0.33577 0.36257 0.37358 0.39812 0.41753 Eigenvalues --- 0.44093 0.540291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13933 0.09307 0.00051 -0.02469 0.39863 R6 R7 R8 R9 R10 1 0.09517 0.09809 -0.02398 -0.13854 -0.02218 R11 R12 R13 R14 R15 1 0.45677 0.10313 0.12459 -0.02197 0.00045 R16 R17 R18 R19 R20 1 0.25207 0.17799 -0.16300 -0.01961 -0.02187 R21 R22 R23 R24 A1 1 0.07319 -0.02418 -0.02402 0.04801 0.02149 A2 A3 A4 A5 A6 1 0.00945 -0.03957 0.04250 0.05624 -0.00904 A7 A8 A9 A10 A11 1 0.05202 0.06528 -0.00726 0.02637 -0.04196 A12 A13 A14 A15 A16 1 0.00965 0.05854 0.06245 -0.00838 0.06681 A17 A18 D1 D2 D3 1 0.06435 -0.01041 -0.09440 0.15566 -0.04188 D4 D5 D6 D7 D8 1 0.20818 0.01658 0.05062 -0.02987 0.00417 D9 D10 D11 D12 D13 1 0.11088 0.07098 -0.18379 -0.22369 0.00258 D14 D15 D16 1 0.30815 -0.30945 -0.00388 RFO step: Lambda0=2.544222432D-05 Lambda=-8.25324381D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.059 Iteration 1 RMS(Cart)= 0.03931201 RMS(Int)= 0.00081720 Iteration 2 RMS(Cart)= 0.00075991 RMS(Int)= 0.00020596 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00020596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 0.00547 0.00000 0.00777 0.00778 2.62006 R2 2.62325 0.01137 0.00000 0.01434 0.01441 2.63766 R3 2.08236 -0.00017 0.00000 -0.00023 -0.00023 2.08213 R4 2.07673 -0.00178 0.00000 -0.00504 -0.00496 2.07177 R5 3.95483 0.00014 0.00000 0.09406 0.09393 4.04877 R6 4.47443 -0.00019 0.00000 0.05014 0.05025 4.52468 R7 4.50089 -0.00025 0.00000 0.03290 0.03280 4.53369 R8 2.08133 0.00012 0.00000 -0.00252 -0.00268 2.07865 R9 2.61180 0.00393 0.00000 0.01857 0.01863 2.63042 R10 2.08194 -0.00311 0.00000 -0.00015 -0.00017 2.08177 R11 4.00306 0.00099 0.00000 -0.10185 -0.10206 3.90099 R12 4.50184 -0.00086 0.00000 -0.08060 -0.08050 4.42133 R13 4.53183 -0.00086 0.00000 -0.07958 -0.07926 4.45257 R14 2.08095 -0.00007 0.00000 0.00187 0.00204 2.08299 R15 2.08349 -0.00036 0.00000 -0.00150 -0.00150 2.08199 R16 4.96288 0.00146 0.00000 -0.05843 -0.05840 4.90448 R17 4.84686 0.00266 0.00000 0.12544 0.12530 4.97216 R18 2.62613 -0.00236 0.00000 -0.00389 -0.00396 2.62217 R19 2.08074 -0.00067 0.00000 0.00086 0.00081 2.08155 R20 2.07970 -0.00079 0.00000 0.00058 0.00043 2.08013 R21 4.44361 -0.00067 0.00000 -0.12645 -0.12685 4.31676 R22 2.07854 0.00031 0.00000 -0.00302 -0.00308 2.07546 R23 2.07814 0.00015 0.00000 -0.00328 -0.00323 2.07491 R24 4.42534 -0.00026 0.00000 0.00288 0.00328 4.42862 A1 2.09774 0.00336 0.00000 0.02098 0.02105 2.11879 A2 2.08947 -0.00138 0.00000 -0.00995 -0.01009 2.07938 A3 2.07751 -0.00210 0.00000 -0.01384 -0.01386 2.06365 A4 2.09438 0.00051 0.00000 0.00628 0.00590 2.10028 A5 2.10786 0.00160 0.00000 0.01285 0.01262 2.12048 A6 2.01115 -0.00203 0.00000 -0.00303 -0.00336 2.00779 A7 2.08508 0.00165 0.00000 -0.00002 -0.00004 2.08504 A8 2.11351 0.00113 0.00000 0.00364 0.00351 2.11702 A9 2.00927 -0.00223 0.00000 -0.00896 -0.00899 2.00028 A10 2.10541 0.00221 0.00000 0.01535 0.01532 2.12073 A11 2.07557 -0.00168 0.00000 -0.01199 -0.01228 2.06329 A12 2.08596 -0.00073 0.00000 -0.00941 -0.00960 2.07636 A13 2.09360 -0.00056 0.00000 -0.00466 -0.00489 2.08872 A14 2.09508 -0.00065 0.00000 -0.00492 -0.00498 2.09010 A15 2.02464 -0.00023 0.00000 -0.00486 -0.00519 2.01945 A16 2.09326 -0.00082 0.00000 0.00468 0.00451 2.09777 A17 2.09071 -0.00049 0.00000 0.00621 0.00588 2.09659 A18 2.01718 0.00012 0.00000 0.00481 0.00454 2.02172 D1 2.98960 -0.00291 0.00000 -0.01877 -0.01875 2.97085 D2 -0.56325 -0.00318 0.00000 0.02580 0.02613 -0.53711 D3 0.05524 -0.00202 0.00000 -0.00155 -0.00148 0.05375 D4 2.78557 -0.00229 0.00000 0.04301 0.04341 2.82898 D5 0.01387 -0.00025 0.00000 -0.02470 -0.02434 -0.01048 D6 -2.93410 0.00104 0.00000 0.01210 0.01231 -2.92179 D7 2.94964 -0.00106 0.00000 -0.04138 -0.04107 2.90857 D8 0.00167 0.00023 0.00000 -0.00458 -0.00441 -0.00274 D9 -3.03630 0.00438 0.00000 -0.02296 -0.02298 -3.05927 D10 -0.08947 0.00298 0.00000 -0.06024 -0.06017 -0.14964 D11 0.53226 0.00343 0.00000 -0.00643 -0.00616 0.52610 D12 -2.80410 0.00203 0.00000 -0.04370 -0.04335 -2.84745 D13 0.01878 -0.00059 0.00000 -0.06358 -0.06350 -0.04473 D14 2.71779 -0.00360 0.00000 -0.02234 -0.02216 2.69563 D15 -2.71448 0.00350 0.00000 -0.02221 -0.02255 -2.73703 D16 -0.01547 0.00049 0.00000 0.01903 0.01879 0.00332 Item Value Threshold Converged? Maximum Force 0.011366 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.132359 0.001800 NO RMS Displacement 0.039453 0.001200 NO Predicted change in Energy=-8.352609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257364 -0.701387 -0.260967 2 6 0 0.394378 -1.435641 0.538057 3 6 0 0.343278 1.409514 0.529695 4 6 0 1.237575 0.694261 -0.261631 5 1 0 0.303117 2.507171 0.445331 6 1 0 0.310942 -2.521397 0.411073 7 6 0 -1.418477 0.708032 -0.286113 8 6 0 -1.439300 -0.679329 -0.271878 9 1 0 -1.991414 1.269794 0.468533 10 1 0 -1.989702 -1.215458 0.512890 11 1 0 -1.252728 -1.242781 -1.195624 12 1 0 -1.217323 1.241724 -1.227589 13 1 0 -0.016350 1.009664 1.491873 14 1 0 0.041002 -1.051670 1.506371 15 1 0 1.818755 -1.215175 -1.057746 16 1 0 1.786444 1.222644 -1.057491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386475 0.000000 3 C 2.432406 2.845626 0.000000 4 C 1.395789 2.426307 1.391959 0.000000 5 H 3.421153 3.944957 1.101626 2.158622 0.000000 6 H 2.158654 1.096336 3.932833 3.413449 5.028690 7 C 3.024437 2.925924 2.064316 2.656200 2.595341 8 C 2.696776 2.142516 2.860658 3.008740 3.701917 9 H 3.869404 3.607799 2.339669 3.360171 2.607012 10 H 3.377360 2.394358 3.511916 3.829129 4.372591 11 H 2.732627 2.399125 3.543816 3.290302 4.378987 12 H 3.291522 3.589341 2.356199 2.694312 2.590706 13 H 2.760886 2.656686 1.102271 2.178666 1.854680 14 H 2.173872 1.099973 2.665088 2.757879 3.722883 15 H 1.101815 2.150359 3.403821 2.148841 4.290951 16 H 2.148551 3.398544 2.153324 1.101744 2.471587 6 7 8 9 10 6 H 0.000000 7 C 3.729098 0.000000 8 C 2.631156 1.387590 0.000000 9 H 4.435908 1.101511 2.156878 0.000000 10 H 2.647415 2.159750 1.098289 2.485649 0.000000 11 H 2.580968 2.158786 1.097995 3.102920 1.860886 12 H 4.379713 1.100757 2.157105 1.864627 3.108630 13 H 3.707241 2.284333 2.826359 2.239592 3.131085 14 H 1.852739 2.905104 2.343523 3.255306 2.266624 15 H 2.477326 3.843672 3.394060 4.798124 4.119617 16 H 4.283880 3.336370 3.826240 4.074701 4.761272 11 12 13 14 15 11 H 0.000000 12 H 2.484963 0.000000 13 H 3.718169 2.981890 0.000000 14 H 3.001838 3.783857 2.062183 0.000000 15 H 3.074700 3.909345 3.849426 3.124394 0.000000 16 H 3.915861 3.008640 3.129646 3.846097 2.438034 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 1.406658 -0.277947 -0.290904 2 6 0 0.826797 -1.244274 0.516739 3 6 0 -0.100769 1.445903 0.529221 4 6 0 0.956733 1.043303 -0.281429 5 1 0 -0.479487 2.477591 0.453241 6 1 0 1.080607 -2.302468 0.383481 7 6 0 -1.573690 0.235825 -0.263002 8 6 0 -1.164706 -1.090114 -0.258195 9 1 0 -2.278830 0.591795 0.504715 10 1 0 -1.508766 -1.771409 0.531551 11 1 0 -0.829414 -1.566774 -1.188769 12 1 0 -1.563734 0.807166 -1.203819 13 1 0 -0.302405 0.952858 1.494234 14 1 0 0.389104 -0.989927 1.493301 15 1 0 2.085262 -0.591785 -1.100223 16 1 0 1.301533 1.716776 -1.082295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410279 3.9302280 2.4836851 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 125.3051028738 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= 0.735D+00 DiagD=T ESCF= 104.532112 Diff= 0.100D+03 RMSDP= 0.243D+00. It= 2 PL= 0.595D-01 DiagD=T ESCF= 20.511680 Diff=-0.840D+02 RMSDP= 0.466D-01. It= 3 PL= 0.268D-01 DiagD=F ESCF= 6.210066 Diff=-0.143D+02 RMSDP= 0.359D-01. It= 4 PL= 0.135D-01 DiagD=F ESCF= 0.741363 Diff=-0.547D+01 RMSDP= 0.524D-02. It= 5 PL= 0.634D-02 DiagD=F ESCF= 3.131692 Diff= 0.239D+01 RMSDP= 0.245D-02. It= 6 PL= 0.234D-02 DiagD=F ESCF= 3.100142 Diff=-0.316D-01 RMSDP= 0.197D-02. It= 7 PL= 0.146D-02 DiagD=F ESCF= 3.084461 Diff=-0.157D-01 RMSDP= 0.777D-03. It= 8 PL= 0.954D-03 DiagD=F ESCF= 3.085839 Diff= 0.138D-02 RMSDP= 0.544D-03. 3-point extrapolation. It= 9 PL= 0.610D-03 DiagD=F ESCF= 3.084454 Diff=-0.139D-02 RMSDP= 0.114D-02. It= 10 PL= 0.210D-02 DiagD=F ESCF= 3.083204 Diff=-0.125D-02 RMSDP= 0.586D-03. It= 11 PL= 0.628D-03 DiagD=F ESCF= 3.085579 Diff= 0.237D-02 RMSDP= 0.527D-03. It= 12 PL= 0.517D-03 DiagD=F ESCF= 3.084317 Diff=-0.126D-02 RMSDP= 0.925D-03. It= 13 PL= 0.130D-03 DiagD=F ESCF= 3.081614 Diff=-0.270D-02 RMSDP= 0.191D-03. It= 14 PL= 0.170D-03 DiagD=F ESCF= 3.082893 Diff= 0.128D-02 RMSDP= 0.101D-03. It= 15 PL= 0.845D-04 DiagD=F ESCF= 3.082844 Diff=-0.488D-04 RMSDP= 0.128D-03. It= 16 PL= 0.359D-04 DiagD=F ESCF= 3.082784 Diff=-0.596D-04 RMSDP= 0.447D-04. 4-point extrapolation. It= 17 PL= 0.335D-04 DiagD=F ESCF= 3.082796 Diff= 0.116D-04 RMSDP= 0.294D-04. It= 18 PL= 0.368D-04 DiagD=F ESCF= 3.082788 Diff=-0.799D-05 RMSDP= 0.117D-03. It= 19 PL= 0.148D-04 DiagD=F ESCF= 3.082749 Diff=-0.390D-04 RMSDP= 0.883D-05. It= 20 PL= 0.225D-04 DiagD=F ESCF= 3.082789 Diff= 0.399D-04 RMSDP= 0.144D-04. It= 21 PL= 0.614D-05 DiagD=F ESCF= 3.082788 Diff=-0.890D-06 RMSDP= 0.144D-04. 3-point extrapolation. It= 22 PL= 0.434D-05 DiagD=F ESCF= 3.082787 Diff=-0.775D-06 RMSDP= 0.652D-05. It= 23 PL= 0.702D-05 DiagD=F ESCF= 3.082787 Diff=-0.140D-06 RMSDP= 0.343D-05. It= 24 PL= 0.264D-05 DiagD=F ESCF= 3.082787 Diff=-0.119D-07 RMSDP= 0.327D-05. It= 25 PL= 0.938D-06 DiagD=F ESCF= 3.082787 Diff=-0.410D-07 RMSDP= 0.135D-05. 4-point extrapolation. It= 26 PL= 0.983D-06 DiagD=F ESCF= 3.082787 Diff= 0.290D-08 RMSDP= 0.930D-06. It= 27 PL= 0.135D-05 DiagD=F ESCF= 3.082787 Diff=-0.146D-07 RMSDP= 0.405D-05. It= 28 PL= 0.557D-06 DiagD=F ESCF= 3.082787 Diff=-0.431D-07 RMSDP= 0.441D-06. It= 29 PL= 0.832D-06 DiagD=F ESCF= 3.082787 Diff= 0.523D-07 RMSDP= 0.610D-06. It= 30 PL= 0.253D-06 DiagD=F ESCF= 3.082787 Diff=-0.163D-08 RMSDP= 0.657D-06. 3-point extrapolation. It= 31 PL= 0.169D-06 DiagD=F ESCF= 3.082787 Diff=-0.157D-08 RMSDP= 0.276D-06. It= 32 PL= 0.283D-06 DiagD=F ESCF= 3.082787 Diff=-0.459D-10 RMSDP= 0.148D-06. It= 33 PL= 0.107D-06 DiagD=F ESCF= 3.082787 Diff=-0.116D-09 RMSDP= 0.148D-06. It= 34 PL= 0.464D-07 DiagD=F ESCF= 3.082787 Diff=-0.746D-10 RMSDP= 0.598D-07. Energy= 0.113292549664 NIter= 35. Dipole moment= -0.226681 -0.060426 0.044699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006144684 -0.002736412 0.001429432 2 6 0.001374995 0.007678266 -0.003644074 3 6 0.007470032 -0.006382071 -0.002012356 4 6 -0.005861747 0.004080134 0.002960356 5 1 -0.002737739 -0.002475167 -0.001816671 6 1 -0.000762249 -0.000610270 -0.000848546 7 6 -0.000865365 -0.001116214 -0.001236820 8 6 0.002305159 0.001709007 0.000473131 9 1 -0.001794402 -0.000246354 -0.001431627 10 1 -0.001735059 -0.000090979 -0.000369927 11 1 -0.001063597 -0.000180345 -0.000707860 12 1 -0.002545224 -0.000351986 -0.000492507 13 1 0.004872652 0.001698079 0.002462789 14 1 0.002732163 -0.001126595 0.001764495 15 1 0.002208608 -0.000277550 0.001455309 16 1 0.002546458 0.000428459 0.002014876 ------------------------------------------------------------------- Cartesian Forces: Max 0.007678266 RMS 0.002856572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008739124 RMS 0.002028920 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07513 -0.00198 0.01545 0.01920 0.02084 Eigenvalues --- 0.02165 0.02210 0.02246 0.02326 0.02328 Eigenvalues --- 0.02353 0.02461 0.02672 0.03166 0.09170 Eigenvalues --- 0.12796 0.14555 0.15102 0.15546 0.15714 Eigenvalues --- 0.15845 0.15851 0.16002 0.16006 0.16296 Eigenvalues --- 0.19163 0.22379 0.23198 0.31311 0.31608 Eigenvalues --- 0.32040 0.32785 0.33437 0.33441 0.33573 Eigenvalues --- 0.33578 0.36275 0.37348 0.40061 0.41763 Eigenvalues --- 0.44569 0.545901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13916 0.09416 0.00053 -0.02516 0.40875 R6 R7 R8 R9 R10 1 0.10291 0.10246 -0.02431 -0.13704 -0.02205 R11 R12 R13 R14 R15 1 0.44223 0.09065 0.11242 -0.02177 0.00028 R16 R17 R18 R19 R20 1 0.24144 0.19611 -0.16324 -0.01945 -0.02180 R21 R22 R23 R24 A1 1 0.05348 -0.02464 -0.02447 0.04833 0.02284 A2 A3 A4 A5 A6 1 0.00865 -0.04108 0.03956 0.05378 -0.01274 A7 A8 A9 A10 A11 1 0.05294 0.06637 -0.00705 0.02674 -0.04330 A12 A13 A14 A15 A16 1 0.00865 0.06220 0.06614 -0.00494 0.06345 A17 A18 D1 D2 D3 1 0.06110 -0.01368 -0.09682 0.16114 -0.04188 D4 D5 D6 D7 D8 1 0.21607 0.01318 0.05162 -0.03518 0.00326 D9 D10 D11 D12 D13 1 0.10497 0.05962 -0.18505 -0.23041 -0.00777 D14 D15 D16 1 0.30597 -0.31475 -0.00102 RFO step: Lambda0=1.273120253D-06 Lambda=-4.08220074D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03928274 RMS(Int)= 0.00077254 Iteration 2 RMS(Cart)= 0.00081168 RMS(Int)= 0.00025103 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00025103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62006 -0.00591 0.00000 0.00831 0.00838 2.62844 R2 2.63766 -0.00158 0.00000 0.00729 0.00738 2.64504 R3 2.08213 0.00020 0.00000 -0.00071 -0.00071 2.08142 R4 2.07177 0.00201 0.00000 0.00006 0.00002 2.07179 R5 4.04877 -0.00061 0.00000 -0.09093 -0.09119 3.95758 R6 4.52468 0.00146 0.00000 -0.05830 -0.05818 4.46650 R7 4.53369 0.00146 0.00000 -0.03846 -0.03807 4.49562 R8 2.07865 0.00021 0.00000 0.00084 0.00106 2.07971 R9 2.63042 -0.00874 0.00000 -0.00056 -0.00054 2.62988 R10 2.08177 -0.00009 0.00000 -0.00288 -0.00280 2.07897 R11 3.90099 0.00177 0.00000 0.11918 0.11894 4.01993 R12 4.42133 0.00276 0.00000 0.07076 0.07092 4.49226 R13 4.45257 0.00261 0.00000 0.06414 0.06403 4.51661 R14 2.08299 -0.00091 0.00000 -0.00176 -0.00195 2.08104 R15 2.08199 0.00002 0.00000 0.00038 0.00038 2.08237 R16 4.90448 -0.00331 0.00000 0.09332 0.09320 4.99768 R17 4.97216 -0.00203 0.00000 -0.11643 -0.11637 4.85580 R18 2.62217 -0.00280 0.00000 -0.00508 -0.00517 2.61700 R19 2.08155 -0.00147 0.00000 -0.00259 -0.00266 2.07889 R20 2.08013 -0.00147 0.00000 -0.00242 -0.00238 2.07775 R21 4.31676 0.00198 0.00000 0.07797 0.07845 4.39521 R22 2.07546 0.00000 0.00000 0.00228 0.00223 2.07769 R23 2.07491 -0.00015 0.00000 0.00204 0.00185 2.07676 R24 4.42862 0.00018 0.00000 -0.01576 -0.01625 4.41237 A1 2.11879 -0.00139 0.00000 0.00851 0.00868 2.12747 A2 2.07938 0.00097 0.00000 -0.00416 -0.00418 2.07520 A3 2.06365 0.00060 0.00000 -0.00293 -0.00308 2.06057 A4 2.10028 -0.00096 0.00000 -0.00473 -0.00492 2.09537 A5 2.12048 -0.00032 0.00000 -0.00207 -0.00243 2.11805 A6 2.00779 0.00022 0.00000 -0.00512 -0.00536 2.00243 A7 2.08504 -0.00018 0.00000 0.00610 0.00572 2.09076 A8 2.11702 -0.00120 0.00000 0.01053 0.01031 2.12733 A9 2.00028 0.00033 0.00000 0.00105 0.00071 2.00099 A10 2.12073 -0.00271 0.00000 0.01411 0.01413 2.13486 A11 2.06329 0.00119 0.00000 -0.00573 -0.00580 2.05748 A12 2.07636 0.00163 0.00000 -0.00383 -0.00403 2.07232 A13 2.08872 0.00070 0.00000 0.00530 0.00519 2.09391 A14 2.09010 0.00037 0.00000 0.00552 0.00521 2.09531 A15 2.01945 -0.00102 0.00000 0.00431 0.00406 2.02351 A16 2.09777 0.00006 0.00000 -0.00586 -0.00625 2.09152 A17 2.09659 0.00042 0.00000 -0.00651 -0.00669 2.08990 A18 2.02172 -0.00052 0.00000 -0.00587 -0.00639 2.01532 D1 2.97085 0.00099 0.00000 -0.01019 -0.01022 2.96063 D2 -0.53711 -0.00241 0.00000 -0.04982 -0.05012 -0.58723 D3 0.05375 -0.00004 0.00000 -0.01714 -0.01727 0.03648 D4 2.82898 -0.00344 0.00000 -0.05677 -0.05717 2.77181 D5 -0.01048 -0.00006 0.00000 0.02057 0.02016 0.00968 D6 -2.92179 -0.00085 0.00000 -0.00145 -0.00178 -2.92357 D7 2.90857 0.00101 0.00000 0.02730 0.02700 2.93557 D8 -0.00274 0.00022 0.00000 0.00527 0.00506 0.00232 D9 -3.05927 0.00050 0.00000 0.05690 0.05689 -3.00238 D10 -0.14964 0.00123 0.00000 0.07886 0.07881 -0.07083 D11 0.52610 0.00313 0.00000 0.01072 0.01031 0.53641 D12 -2.84745 0.00387 0.00000 0.03269 0.03223 -2.81522 D13 -0.04473 0.00023 0.00000 0.06684 0.06672 0.02199 D14 2.69563 0.00003 0.00000 0.01341 0.01385 2.70948 D15 -2.73703 0.00037 0.00000 0.02796 0.02771 -2.70932 D16 0.00332 0.00016 0.00000 -0.02547 -0.02516 -0.02183 Item Value Threshold Converged? Maximum Force 0.008739 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.130202 0.001800 NO RMS Displacement 0.039664 0.001200 NO Predicted change in Energy=-1.132717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250563 -0.697211 -0.255065 2 6 0 0.363601 -1.431921 0.524761 3 6 0 0.375497 1.446706 0.530166 4 6 0 1.250911 0.702482 -0.255028 5 1 0 0.319752 2.537990 0.402477 6 1 0 0.270827 -2.514519 0.378650 7 6 0 -1.438844 0.682980 -0.276130 8 6 0 -1.429755 -0.701843 -0.273230 9 1 0 -1.991684 1.230581 0.501511 10 1 0 -1.992841 -1.250941 0.495051 11 1 0 -1.253347 -1.247867 -1.210505 12 1 0 -1.249690 1.232900 -1.209248 13 1 0 0.008523 1.078564 1.501004 14 1 0 0.032037 -1.070193 1.509845 15 1 0 1.826011 -1.215480 -1.038278 16 1 0 1.826001 1.217737 -1.041198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390909 0.000000 3 C 2.445140 2.878657 0.000000 4 C 1.399694 2.439481 1.391671 0.000000 5 H 3.430058 3.972036 1.100142 2.160661 0.000000 6 H 2.159650 1.096346 3.965504 3.422165 5.052802 7 C 3.022959 2.891892 2.127258 2.689908 2.644661 8 C 2.680383 2.094261 2.919014 3.026289 3.743511 9 H 3.847201 3.554831 2.377200 3.371299 2.657417 10 H 3.374754 2.363569 3.589925 3.860105 4.439894 11 H 2.735992 2.378980 3.597748 3.314831 4.405572 12 H 3.299554 3.565216 2.390085 2.728531 2.600782 13 H 2.789233 2.716922 1.101238 2.183715 1.852984 14 H 2.176886 1.100533 2.722594 2.782591 3.785239 15 H 1.101438 2.151413 3.413391 2.150070 4.293382 16 H 2.148525 3.407569 2.150714 1.101943 2.469019 6 7 8 9 10 6 H 0.000000 7 C 3.684524 0.000000 8 C 2.569576 1.384856 0.000000 9 H 4.377194 1.100102 2.156444 0.000000 10 H 2.595068 2.154457 1.099469 2.481531 0.000000 11 H 2.540262 2.153052 1.098975 3.101426 1.858973 12 H 4.344715 1.099500 2.156799 1.864740 3.102640 13 H 3.773424 2.325847 2.895927 2.241188 3.231717 14 H 1.850055 2.902898 2.334925 3.225794 2.272138 15 H 2.472606 3.852830 3.383656 4.788419 4.115336 16 H 4.285355 3.395660 3.856748 4.117625 4.799790 11 12 13 14 15 11 H 0.000000 12 H 2.480770 0.000000 13 H 3.789046 2.992053 0.000000 14 H 3.013982 3.786889 2.148904 0.000000 15 H 3.084341 3.934938 3.874771 3.119677 0.000000 16 H 3.948449 3.080316 3.128160 3.867913 2.433219 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 -1.087626 0.925373 -0.278303 2 6 0 -0.088910 1.474756 0.518800 3 6 0 -0.655347 -1.347614 0.512503 4 6 0 -1.357670 -0.448012 -0.283867 5 1 0 -0.808791 -2.429082 0.381378 6 1 0 0.213163 2.519293 0.378549 7 6 0 1.285405 -0.947248 -0.261069 8 6 0 1.543277 0.413362 -0.252781 9 1 0 1.709260 -1.591738 0.523280 10 1 0 2.188661 0.843043 0.526760 11 1 0 1.491118 0.983882 -1.190615 12 1 0 1.009496 -1.449672 -1.199335 13 1 0 -0.240633 -1.057859 1.490654 14 1 0 0.150187 1.055137 1.507701 15 1 0 -1.539220 1.545443 -1.068708 16 1 0 -2.008011 -0.842155 -1.081356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2945420 3.9237016 2.4564419 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 124.9544810895 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= 0.821D+00 DiagD=T ESCF= 106.587748 Diff= 0.102D+03 RMSDP= 0.243D+00. It= 2 PL= 0.108D+00 DiagD=T ESCF= 24.754767 Diff=-0.818D+02 RMSDP= 0.546D-01. It= 3 PL= 0.213D+00 DiagD=T ESCF= 8.896331 Diff=-0.159D+02 RMSDP= 0.498D-01. It= 4 PL= 0.656D-01 DiagD=T ESCF= -0.037197 Diff=-0.893D+01 RMSDP= 0.111D-01. It= 5 PL= 0.458D-01 DiagD=F ESCF= 3.156831 Diff= 0.319D+01 RMSDP= 0.407D-02. It= 6 PL= 0.239D-01 DiagD=F ESCF= 3.135752 Diff=-0.211D-01 RMSDP= 0.604D-02. It= 7 PL= 0.572D-02 DiagD=F ESCF= 3.010756 Diff=-0.125D+00 RMSDP= 0.765D-03. It= 8 PL= 0.407D-02 DiagD=F ESCF= 3.072595 Diff= 0.618D-01 RMSDP= 0.606D-03. It= 9 PL= 0.238D-02 DiagD=F ESCF= 3.070721 Diff=-0.187D-02 RMSDP= 0.116D-02. It= 10 PL= 0.587D-03 DiagD=F ESCF= 3.066374 Diff=-0.435D-02 RMSDP= 0.127D-03. It= 11 PL= 0.421D-03 DiagD=F ESCF= 3.068669 Diff= 0.230D-02 RMSDP= 0.118D-03. It= 12 PL= 0.199D-03 DiagD=F ESCF= 3.068597 Diff=-0.717D-04 RMSDP= 0.197D-03. It= 13 PL= 0.101D-03 DiagD=F ESCF= 3.068462 Diff=-0.135D-03 RMSDP= 0.393D-04. 4-point extrapolation. It= 14 PL= 0.566D-04 DiagD=F ESCF= 3.068513 Diff= 0.508D-04 RMSDP= 0.338D-04. It= 15 PL= 0.480D-04 DiagD=F ESCF= 3.068515 Diff= 0.267D-05 RMSDP= 0.879D-04. It= 16 PL= 0.157D-04 DiagD=F ESCF= 3.068481 Diff=-0.344D-04 RMSDP= 0.172D-05. It= 17 PL= 0.173D-04 DiagD=F ESCF= 3.068499 Diff= 0.176D-04 RMSDP= 0.336D-05. It= 18 PL= 0.577D-05 DiagD=F ESCF= 3.068498 Diff=-0.579D-07 RMSDP= 0.349D-05. It= 19 PL= 0.173D-05 DiagD=F ESCF= 3.068498 Diff=-0.515D-07 RMSDP= 0.151D-05. 4-point extrapolation. It= 20 PL= 0.138D-05 DiagD=F ESCF= 3.068498 Diff=-0.123D-08 RMSDP= 0.120D-05. It= 21 PL= 0.219D-05 DiagD=F ESCF= 3.068498 Diff=-0.451D-07 RMSDP= 0.528D-05. It= 22 PL= 0.186D-05 DiagD=F ESCF= 3.068498 Diff=-0.745D-07 RMSDP= 0.110D-05. It= 23 PL= 0.106D-05 DiagD=F ESCF= 3.068498 Diff= 0.107D-06 RMSDP= 0.668D-06. 3-point extrapolation. It= 24 PL= 0.547D-06 DiagD=F ESCF= 3.068498 Diff=-0.227D-08 RMSDP= 0.929D-06. It= 25 PL= 0.226D-05 DiagD=F ESCF= 3.068498 Diff=-0.809D-08 RMSDP= 0.115D-05. It= 26 PL= 0.105D-05 DiagD=F ESCF= 3.068498 Diff= 0.126D-07 RMSDP= 0.788D-06. It= 27 PL= 0.619D-06 DiagD=F ESCF= 3.068498 Diff=-0.317D-08 RMSDP= 0.135D-05. 3-point extrapolation. It= 28 PL= 0.148D-06 DiagD=F ESCF= 3.068498 Diff=-0.633D-08 RMSDP= 0.260D-06. It= 29 PL= 0.266D-06 DiagD=F ESCF= 3.068498 Diff= 0.303D-08 RMSDP= 0.208D-06. It= 30 PL= 0.135D-06 DiagD=F ESCF= 3.068498 Diff=-0.852D-09 RMSDP= 0.344D-06. It= 31 PL= 0.741D-07 DiagD=F ESCF= 3.068498 Diff=-0.415D-09 RMSDP= 0.763D-07. Energy= 0.112767448982 NIter= 32. Dipole moment= 0.223858 -0.041402 0.045164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007706953 -0.000052479 0.004173555 2 6 0.006004888 0.010565941 -0.003991199 3 6 0.007684912 -0.010901437 -0.005139481 4 6 -0.007964950 0.002182355 0.006284413 5 1 -0.001805783 -0.002029386 -0.001431374 6 1 -0.000087223 -0.001228090 -0.000764893 7 6 0.000397881 0.000392842 -0.000192912 8 6 -0.000766075 0.001275806 -0.000762425 9 1 -0.001291521 0.000018430 -0.001157087 10 1 -0.001469070 -0.000236750 -0.000018928 11 1 -0.000809110 -0.000347709 -0.000881400 12 1 -0.001437539 -0.000047010 -0.000010950 13 1 0.003720408 0.000248208 0.000768134 14 1 0.002258444 0.000088956 0.001158197 15 1 0.001522163 -0.000116777 0.000765255 16 1 0.001749528 0.000187100 0.001201094 ------------------------------------------------------------------- Cartesian Forces: Max 0.010901437 RMS 0.003548391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013978305 RMS 0.003124485 Search for a saddle point. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 Eigenvalues --- -0.07924 0.00759 0.01360 0.01676 0.01961 Eigenvalues --- 0.02183 0.02216 0.02257 0.02291 0.02322 Eigenvalues --- 0.02363 0.02469 0.02532 0.03135 0.08616 Eigenvalues --- 0.12776 0.14549 0.15084 0.15545 0.15744 Eigenvalues --- 0.15841 0.15884 0.15999 0.16004 0.16297 Eigenvalues --- 0.19129 0.22370 0.24810 0.31355 0.31572 Eigenvalues --- 0.32044 0.32970 0.33437 0.33444 0.33573 Eigenvalues --- 0.33582 0.36373 0.37340 0.40890 0.41875 Eigenvalues --- 0.47681 0.623631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14172 0.08965 0.00012 -0.02362 0.39110 R6 R7 R8 R9 R10 1 0.09138 0.09606 -0.02611 -0.14321 -0.01753 R11 R12 R13 R14 R15 1 0.45871 0.09161 0.10103 -0.02415 -0.00011 R16 R17 R18 R19 R20 1 0.27146 0.16421 -0.16616 -0.02073 -0.02286 R21 R22 R23 R24 A1 1 -0.00324 -0.02530 -0.02504 0.03799 0.03697 A2 A3 A4 A5 A6 1 0.00234 -0.04875 0.03881 0.05790 -0.01153 A7 A8 A9 A10 A11 1 0.04773 0.07064 -0.00960 0.04292 -0.05229 A12 A13 A14 A15 A16 1 0.00131 0.06129 0.06503 -0.01060 0.06841 A17 A18 D1 D2 D3 1 0.06572 -0.01331 -0.11406 0.12890 -0.05710 D4 D5 D6 D7 D8 1 0.18586 0.00869 0.05383 -0.04183 0.00332 D9 D10 D11 D12 D13 1 0.12939 0.07782 -0.19121 -0.24279 0.00662 D14 D15 D16 1 0.30258 -0.31220 -0.01624 RFO step: Lambda0=8.940931424D-06 Lambda=-1.54890486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02079439 RMS(Int)= 0.00019412 Iteration 2 RMS(Cart)= 0.00021460 RMS(Int)= 0.00004992 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62844 -0.01030 0.00000 -0.01290 -0.01290 2.61554 R2 2.64504 -0.00760 0.00000 -0.01099 -0.01097 2.63407 R3 2.08142 0.00031 0.00000 0.00035 0.00035 2.08177 R4 2.07179 0.00326 0.00000 0.00406 0.00407 2.07586 R5 3.95758 0.00036 0.00000 0.00368 0.00365 3.96123 R6 4.46650 0.00280 0.00000 0.02490 0.02491 4.49141 R7 4.49562 0.00244 0.00000 0.02245 0.02245 4.51807 R8 2.07971 0.00019 0.00000 -0.00085 -0.00087 2.07884 R9 2.62988 -0.01398 0.00000 -0.01939 -0.01937 2.61051 R10 2.07897 0.00153 0.00000 -0.00102 -0.00096 2.07800 R11 4.01993 0.00082 0.00000 0.02210 0.02226 4.04220 R12 4.49226 0.00292 0.00000 0.03650 0.03648 4.52873 R13 4.51661 0.00266 0.00000 0.04063 0.04061 4.55722 R14 2.08104 -0.00097 0.00000 -0.00363 -0.00362 2.07742 R15 2.08237 0.00014 0.00000 0.00011 0.00011 2.08248 R16 4.99768 -0.00519 0.00000 -0.04032 -0.04041 4.95727 R17 4.85580 -0.00319 0.00000 -0.00087 -0.00088 4.85491 R18 2.61700 -0.00235 0.00000 -0.00206 -0.00208 2.61492 R19 2.07889 -0.00146 0.00000 -0.00150 -0.00149 2.07741 R20 2.07775 -0.00147 0.00000 -0.00172 -0.00171 2.07604 R21 4.39521 0.00078 0.00000 0.06393 0.06390 4.45911 R22 2.07769 -0.00044 0.00000 0.00109 0.00109 2.07879 R23 2.07676 -0.00036 0.00000 0.00117 0.00118 2.07794 R24 4.41237 0.00043 0.00000 0.03285 0.03287 4.44524 A1 2.12747 -0.00343 0.00000 -0.00932 -0.00931 2.11816 A2 2.07520 0.00202 0.00000 0.00425 0.00420 2.07940 A3 2.06057 0.00163 0.00000 0.00789 0.00784 2.06841 A4 2.09537 -0.00139 0.00000 -0.00692 -0.00707 2.08829 A5 2.11805 -0.00126 0.00000 -0.00520 -0.00534 2.11272 A6 2.00243 0.00123 0.00000 0.00144 0.00128 2.00371 A7 2.09076 -0.00098 0.00000 0.00001 -0.00003 2.09074 A8 2.12733 -0.00196 0.00000 -0.00497 -0.00497 2.12236 A9 2.00099 0.00149 0.00000 0.00552 0.00553 2.00652 A10 2.13486 -0.00449 0.00000 -0.01247 -0.01242 2.12244 A11 2.05748 0.00217 0.00000 0.00876 0.00872 2.06620 A12 2.07232 0.00248 0.00000 0.00556 0.00552 2.07784 A13 2.09391 0.00115 0.00000 -0.00011 -0.00015 2.09376 A14 2.09531 0.00095 0.00000 -0.00052 -0.00054 2.09477 A15 2.02351 -0.00137 0.00000 -0.00394 -0.00396 2.01954 A16 2.09152 0.00086 0.00000 -0.00141 -0.00141 2.09011 A17 2.08990 0.00096 0.00000 -0.00066 -0.00068 2.08922 A18 2.01532 -0.00085 0.00000 -0.00140 -0.00141 2.01391 D1 2.96063 0.00271 0.00000 0.01469 0.01468 2.97530 D2 -0.58723 -0.00111 0.00000 -0.01577 -0.01572 -0.60295 D3 0.03648 0.00131 0.00000 -0.00151 -0.00153 0.03495 D4 2.77181 -0.00251 0.00000 -0.03197 -0.03193 2.73988 D5 0.00968 -0.00006 0.00000 0.00105 0.00106 0.01074 D6 -2.92357 -0.00129 0.00000 -0.00999 -0.01002 -2.93358 D7 2.93557 0.00138 0.00000 0.01671 0.01675 2.95232 D8 0.00232 0.00015 0.00000 0.00567 0.00568 0.00800 D9 -3.00238 -0.00200 0.00000 0.03020 0.03013 -2.97225 D10 -0.07083 -0.00081 0.00000 0.04167 0.04162 -0.02921 D11 0.53641 0.00197 0.00000 0.02728 0.02730 0.56371 D12 -2.81522 0.00317 0.00000 0.03876 0.03879 -2.77643 D13 0.02199 -0.00025 0.00000 -0.00248 -0.00250 0.01949 D14 2.70948 0.00192 0.00000 -0.01142 -0.01144 2.69804 D15 -2.70932 -0.00199 0.00000 0.01111 0.01111 -2.69821 D16 -0.02183 0.00018 0.00000 0.00216 0.00217 -0.01966 Item Value Threshold Converged? Maximum Force 0.013978 0.000450 NO RMS Force 0.003124 0.000300 NO Maximum Displacement 0.068283 0.001800 NO RMS Displacement 0.020808 0.001200 NO Predicted change in Energy=-7.849109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252651 -0.692655 -0.257156 2 6 0 0.362208 -1.411340 0.521487 3 6 0 0.385376 1.426783 0.533660 4 6 0 1.257931 0.701221 -0.254079 5 1 0 0.302644 2.514860 0.397892 6 1 0 0.273267 -2.497472 0.383264 7 6 0 -1.447326 0.681873 -0.279847 8 6 0 -1.441444 -0.701868 -0.276955 9 1 0 -2.002725 1.230193 0.494344 10 1 0 -2.008766 -1.248620 0.490709 11 1 0 -1.271835 -1.247981 -1.216160 12 1 0 -1.264674 1.230354 -1.214040 13 1 0 0.044657 1.053795 1.510031 14 1 0 0.049053 -1.044776 1.510290 15 1 0 1.836290 -1.219007 -1.029097 16 1 0 1.840258 1.224607 -1.029558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384082 0.000000 3 C 2.422720 2.838244 0.000000 4 C 1.393889 2.422135 1.381421 0.000000 5 H 3.408776 3.928597 1.099632 2.151029 0.000000 6 H 2.150975 1.098498 3.928735 3.406964 5.012439 7 C 3.029805 2.880641 2.139038 2.705449 2.623274 8 C 2.694183 2.096192 2.919850 3.042336 3.720834 9 H 3.854811 3.545608 2.396502 3.387008 2.640909 10 H 3.391937 2.376750 3.590480 3.876583 4.417580 11 H 2.757010 2.390858 3.600358 3.335372 4.386698 12 H 3.309156 3.554905 2.411577 2.750463 2.589357 13 H 2.762659 2.674874 1.099323 2.169890 1.854217 14 H 2.167141 1.100075 2.678717 2.760958 3.738014 15 H 1.101623 2.148074 3.398170 2.149983 4.281370 16 H 2.148902 3.396850 2.145042 1.102001 2.463053 6 7 8 9 10 6 H 0.000000 7 C 3.675377 0.000000 8 C 2.569108 1.383757 0.000000 9 H 4.368977 1.099315 2.154715 0.000000 10 H 2.603623 2.153085 1.100046 2.478823 0.000000 11 H 2.550829 2.152166 1.099596 3.098608 1.859159 12 H 4.337434 1.098595 2.154730 1.860994 3.099219 13 H 3.732742 2.359661 2.912760 2.292271 3.249104 14 H 1.852237 2.902595 2.352321 3.227603 2.305584 15 H 2.464199 3.867409 3.402454 4.801821 4.134627 16 H 4.278480 3.415382 3.879083 4.134105 4.821105 11 12 13 14 15 11 H 0.000000 12 H 2.478347 0.000000 13 H 3.803083 3.027554 0.000000 14 H 3.036374 3.784716 2.098576 0.000000 15 H 3.113884 3.955952 3.850032 3.110154 0.000000 16 H 3.979149 3.110413 3.114944 3.848291 2.443617 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 -1.131029 0.870028 -0.284879 2 6 0 -0.161909 1.448564 0.516236 3 6 0 -0.601682 -1.355401 0.513137 4 6 0 -1.340919 -0.507961 -0.289171 5 1 0 -0.676623 -2.443552 0.373495 6 1 0 0.088485 2.510135 0.385590 7 6 0 1.337788 -0.886076 -0.257363 8 6 0 1.535022 0.483517 -0.247393 9 1 0 1.789692 -1.511588 0.525587 10 1 0 2.159600 0.939461 0.534986 11 1 0 1.467906 1.050523 -1.187133 12 1 0 1.096994 -1.399887 -1.198069 13 1 0 -0.231249 -1.038479 1.498455 14 1 0 0.072438 1.037977 1.509546 15 1 0 -1.614135 1.477954 -1.066293 16 1 0 -1.976736 -0.938574 -1.079561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3614624 3.8809612 2.4617343 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 125.0985298389 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= 8.832126 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.443795 Diff=-0.539D+01 RMSDP= 0.591D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.079793 Diff=-0.364D+00 RMSDP= 0.254D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 3.031802 Diff=-0.480D-01 RMSDP= 0.312D-03. It= 5 PL= 0.560D-03 DiagD=F ESCF= 3.044033 Diff= 0.122D-01 RMSDP= 0.173D-03. It= 6 PL= 0.245D-03 DiagD=F ESCF= 3.043854 Diff=-0.178D-03 RMSDP= 0.199D-03. It= 7 PL= 0.643D-04 DiagD=F ESCF= 3.043696 Diff=-0.158D-03 RMSDP= 0.519D-04. It= 8 PL= 0.360D-04 DiagD=F ESCF= 3.043742 Diff= 0.457D-04 RMSDP= 0.391D-04. 3-point extrapolation. It= 9 PL= 0.217D-04 DiagD=F ESCF= 3.043734 Diff=-0.759D-05 RMSDP= 0.774D-04. It= 10 PL= 0.720D-04 DiagD=F ESCF= 3.043727 Diff=-0.673D-05 RMSDP= 0.490D-04. It= 11 PL= 0.265D-04 DiagD=F ESCF= 3.043740 Diff= 0.124D-04 RMSDP= 0.369D-04. It= 12 PL= 0.168D-04 DiagD=F ESCF= 3.043733 Diff=-0.673D-05 RMSDP= 0.814D-04. It= 13 PL= 0.419D-05 DiagD=F ESCF= 3.043713 Diff=-0.205D-04 RMSDP= 0.804D-05. 4-point extrapolation. It= 14 PL= 0.314D-05 DiagD=F ESCF= 3.043724 Diff= 0.119D-04 RMSDP= 0.612D-05. It= 15 PL= 0.458D-05 DiagD=F ESCF= 3.043725 Diff= 0.247D-06 RMSDP= 0.282D-04. It= 16 PL= 0.176D-05 DiagD=F ESCF= 3.043722 Diff=-0.290D-05 RMSDP= 0.362D-05. It= 17 PL= 0.143D-05 DiagD=F ESCF= 3.043724 Diff= 0.231D-05 RMSDP= 0.272D-05. 3-point extrapolation. It= 18 PL= 0.109D-05 DiagD=F ESCF= 3.043724 Diff=-0.366D-07 RMSDP= 0.639D-05. It= 19 PL= 0.421D-05 DiagD=F ESCF= 3.043724 Diff=-0.201D-07 RMSDP= 0.321D-05. It= 20 PL= 0.130D-05 DiagD=F ESCF= 3.043724 Diff= 0.392D-07 RMSDP= 0.242D-05. It= 21 PL= 0.969D-06 DiagD=F ESCF= 3.043724 Diff=-0.290D-07 RMSDP= 0.665D-05. It= 22 PL= 0.268D-06 DiagD=F ESCF= 3.043724 Diff=-0.129D-06 RMSDP= 0.213D-06. It= 23 PL= 0.182D-06 DiagD=F ESCF= 3.043724 Diff= 0.901D-07 RMSDP= 0.164D-06. 3-point extrapolation. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.043724 Diff=-0.134D-09 RMSDP= 0.328D-06. It= 25 PL= 0.342D-06 DiagD=F ESCF= 3.043724 Diff=-0.116D-09 RMSDP= 0.204D-06. It= 26 PL= 0.129D-06 DiagD=F ESCF= 3.043724 Diff= 0.208D-09 RMSDP= 0.153D-06. It= 27 PL= 0.765D-07 DiagD=F ESCF= 3.043724 Diff=-0.122D-09 RMSDP= 0.300D-06. It= 28 PL= 0.283D-07 DiagD=F ESCF= 3.043724 Diff=-0.288D-09 RMSDP= 0.431D-07. Energy= 0.111856989922 NIter= 29. Dipole moment= 0.220002 -0.028861 0.047192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001775197 -0.004367107 -0.000402821 2 6 0.002561154 0.001407426 0.000080619 3 6 0.000295367 -0.001104778 -0.000866896 4 6 -0.001069437 0.004258036 -0.000408035 5 1 -0.001213198 -0.000963486 -0.000235033 6 1 -0.000916618 -0.000296368 -0.000276698 7 6 0.000176435 -0.000326656 0.000353771 8 6 -0.000766602 0.001145264 -0.000657067 9 1 -0.000369500 0.000429685 -0.000173500 10 1 -0.000355026 -0.000356636 0.000085030 11 1 -0.000119969 -0.000399710 -0.000191317 12 1 -0.000160138 0.000439070 -0.000113466 13 1 0.000941628 0.000249679 0.001155443 14 1 0.000265273 -0.000122151 0.001026855 15 1 0.001088973 0.000094964 0.000202203 16 1 0.001416857 -0.000087233 0.000420912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004367107 RMS 0.001176081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003188322 RMS 0.000731126 Search for a saddle point. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 Eigenvalues --- -0.07811 0.00591 0.01218 0.01496 0.01685 Eigenvalues --- 0.02094 0.02212 0.02264 0.02290 0.02329 Eigenvalues --- 0.02339 0.02407 0.02535 0.03115 0.09615 Eigenvalues --- 0.12766 0.14553 0.15070 0.15390 0.15532 Eigenvalues --- 0.15786 0.15872 0.15997 0.16005 0.16268 Eigenvalues --- 0.19134 0.22375 0.24834 0.31468 0.31532 Eigenvalues --- 0.32029 0.32991 0.33437 0.33445 0.33573 Eigenvalues --- 0.33589 0.36185 0.37276 0.40921 0.41965 Eigenvalues --- 0.47350 0.617181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13815 0.10034 0.00140 -0.02417 0.41168 R6 R7 R8 R9 R10 1 0.10509 0.10924 -0.02367 -0.13166 -0.01852 R11 R12 R13 R14 R15 1 0.45473 0.09750 0.10305 -0.02002 0.00143 R16 R17 R18 R19 R20 1 0.24601 0.17202 -0.16502 -0.01829 -0.01979 R21 R22 R23 R24 A1 1 0.01738 -0.02475 -0.02471 0.05883 0.03239 A2 A3 A4 A5 A6 1 0.00850 -0.04794 0.04629 0.06092 -0.01115 A7 A8 A9 A10 A11 1 0.05155 0.06850 -0.01223 0.03887 -0.05223 A12 A13 A14 A15 A16 1 0.00712 0.06340 0.06586 -0.01224 0.07060 A17 A18 D1 D2 D3 1 0.06910 -0.01402 -0.11837 0.13243 -0.07207 D4 D5 D6 D7 D8 1 0.17872 0.00556 0.04158 -0.03421 0.00182 D9 D10 D11 D12 D13 1 0.13593 0.09319 -0.18181 -0.22455 0.00003 D14 D15 D16 1 0.30084 -0.31094 -0.01014 RFO step: Lambda0=3.447092437D-06 Lambda=-6.52184012D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02615155 RMS(Int)= 0.00053273 Iteration 2 RMS(Cart)= 0.00056235 RMS(Int)= 0.00014219 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00014219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61554 -0.00083 0.00000 0.00168 0.00171 2.61725 R2 2.63407 0.00319 0.00000 0.01001 0.01011 2.64418 R3 2.08177 0.00039 0.00000 0.00267 0.00267 2.08444 R4 2.07586 0.00067 0.00000 0.00269 0.00274 2.07860 R5 3.96123 0.00099 0.00000 0.07082 0.07067 4.03190 R6 4.49141 0.00043 0.00000 0.04388 0.04396 4.53537 R7 4.51807 0.00044 0.00000 0.03776 0.03785 4.55592 R8 2.07884 0.00078 0.00000 0.00433 0.00434 2.08318 R9 2.61051 -0.00037 0.00000 0.01250 0.01257 2.62307 R10 2.07800 0.00009 0.00000 -0.00124 -0.00107 2.07693 R11 4.04220 0.00033 0.00000 -0.02946 -0.02918 4.01302 R12 4.52873 0.00070 0.00000 0.00541 0.00542 4.53415 R13 4.55722 0.00033 0.00000 -0.00936 -0.00937 4.54785 R14 2.07742 0.00060 0.00000 0.00544 0.00544 2.08286 R15 2.08248 0.00041 0.00000 0.00252 0.00252 2.08500 R16 4.95727 -0.00151 0.00000 -0.12547 -0.12575 4.83151 R17 4.85491 -0.00044 0.00000 0.03649 0.03640 4.89131 R18 2.61492 -0.00029 0.00000 0.00306 0.00295 2.61788 R19 2.07741 -0.00004 0.00000 0.00415 0.00415 2.08155 R20 2.07604 0.00014 0.00000 0.00509 0.00509 2.08113 R21 4.45911 0.00011 0.00000 0.05998 0.05998 4.51909 R22 2.07879 0.00022 0.00000 0.00167 0.00163 2.08042 R23 2.07794 0.00013 0.00000 0.00131 0.00127 2.07920 R24 4.44524 0.00005 0.00000 0.04458 0.04455 4.48979 A1 2.11816 -0.00127 0.00000 -0.00824 -0.00820 2.10996 A2 2.07940 0.00117 0.00000 0.01005 0.00977 2.08917 A3 2.06841 0.00016 0.00000 0.00441 0.00412 2.07253 A4 2.08829 0.00043 0.00000 0.00911 0.00885 2.09715 A5 2.11272 -0.00012 0.00000 0.00426 0.00404 2.11675 A6 2.00371 -0.00030 0.00000 0.00082 0.00059 2.00430 A7 2.09074 0.00036 0.00000 0.00681 0.00670 2.09743 A8 2.12236 -0.00050 0.00000 -0.00699 -0.00696 2.11540 A9 2.00652 -0.00019 0.00000 -0.00074 -0.00072 2.00580 A10 2.12244 -0.00144 0.00000 -0.01134 -0.01126 2.11118 A11 2.06620 0.00024 0.00000 0.00576 0.00547 2.07166 A12 2.07784 0.00126 0.00000 0.01167 0.01135 2.08920 A13 2.09376 0.00059 0.00000 0.00036 0.00027 2.09404 A14 2.09477 0.00033 0.00000 -0.00216 -0.00225 2.09251 A15 2.01954 -0.00068 0.00000 -0.00780 -0.00790 2.01165 A16 2.09011 0.00025 0.00000 0.00503 0.00483 2.09494 A17 2.08922 0.00045 0.00000 0.00855 0.00837 2.09759 A18 2.01391 -0.00047 0.00000 0.00191 0.00164 2.01555 D1 2.97530 -0.00028 0.00000 -0.02039 -0.02030 2.95501 D2 -0.60295 -0.00034 0.00000 0.01729 0.01737 -0.58558 D3 0.03495 -0.00067 0.00000 -0.05690 -0.05694 -0.02199 D4 2.73988 -0.00073 0.00000 -0.01922 -0.01927 2.72061 D5 0.01074 -0.00013 0.00000 -0.00753 -0.00758 0.00316 D6 -2.93358 -0.00065 0.00000 -0.04447 -0.04453 -2.97812 D7 2.95232 0.00038 0.00000 0.02939 0.02937 2.98169 D8 0.00800 -0.00015 0.00000 -0.00754 -0.00758 0.00042 D9 -2.97225 -0.00014 0.00000 0.04344 0.04317 -2.92908 D10 -0.02921 0.00027 0.00000 0.07994 0.07981 0.05060 D11 0.56371 0.00088 0.00000 0.04626 0.04620 0.60991 D12 -2.77643 0.00129 0.00000 0.08277 0.08284 -2.69359 D13 0.01949 0.00005 0.00000 -0.03437 -0.03446 -0.01496 D14 2.69804 0.00050 0.00000 0.00364 0.00377 2.70182 D15 -2.69821 -0.00043 0.00000 -0.00678 -0.00690 -2.70511 D16 -0.01966 0.00003 0.00000 0.03123 0.03133 0.01167 Item Value Threshold Converged? Maximum Force 0.003188 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.109683 0.001800 NO RMS Displacement 0.025989 0.001200 NO Predicted change in Energy=-3.441319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261935 -0.701753 -0.267355 2 6 0 0.378116 -1.413919 0.526292 3 6 0 0.376831 1.410519 0.531370 4 6 0 1.260706 0.697486 -0.266810 5 1 0 0.244602 2.491093 0.380326 6 1 0 0.265398 -2.499660 0.390823 7 6 0 -1.452437 0.694793 -0.275589 8 6 0 -1.458689 -0.690492 -0.283037 9 1 0 -2.016451 1.243620 0.495127 10 1 0 -2.015529 -1.243125 0.489317 11 1 0 -1.276040 -1.239471 -1.218906 12 1 0 -1.275036 1.247884 -1.211246 13 1 0 0.080778 1.040989 1.526685 14 1 0 0.060097 -1.034687 1.511315 15 1 0 1.867653 -1.231428 -1.021834 16 1 0 1.865628 1.228118 -1.021694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384989 0.000000 3 C 2.425503 2.824443 0.000000 4 C 1.399240 2.421985 1.388071 0.000000 5 H 3.413023 3.910020 1.099063 2.160620 0.000000 6 H 2.158415 1.099950 3.914290 3.412457 4.990807 7 C 3.052577 2.905272 2.123597 2.713159 2.556728 8 C 2.720692 2.133591 2.906310 3.053172 3.669296 9 H 3.887630 3.577350 2.399368 3.408602 2.584904 10 H 3.406964 2.400015 3.573091 3.882192 4.366286 11 H 2.763315 2.410888 3.580209 3.330672 4.334398 12 H 3.335901 3.582897 2.406621 2.761320 2.527443 13 H 2.766019 2.667540 1.102203 2.174131 1.855742 14 H 2.172309 1.102371 2.653233 2.757465 3.707331 15 H 1.103036 2.156089 3.408061 2.158508 4.296221 16 H 2.158211 3.404308 2.159119 1.103336 2.487668 6 7 8 9 10 6 H 0.000000 7 C 3.687762 0.000000 8 C 2.588368 1.385320 0.000000 9 H 4.385186 1.101510 2.158107 0.000000 10 H 2.605995 2.158166 1.100911 2.486751 0.000000 11 H 2.560339 2.159246 1.100268 3.106744 1.861420 12 H 4.357023 1.101288 2.156989 1.860490 3.105699 13 H 3.722964 2.391399 2.939912 2.345962 3.269222 14 H 1.855746 2.910650 2.375895 3.245823 2.322961 15 H 2.484197 3.910270 3.450070 4.849051 4.166871 16 H 4.295610 3.442479 3.908678 4.167916 4.842889 11 12 13 14 15 11 H 0.000000 12 H 2.487367 0.000000 13 H 3.818341 3.062239 0.000000 14 H 3.046523 3.795398 2.075836 0.000000 15 H 3.149875 4.007413 3.853797 3.118142 0.000000 16 H 3.999746 3.146441 3.116880 3.846604 2.459547 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 1.271771 -0.673870 -0.292715 2 6 0 0.419306 -1.403736 0.518946 3 6 0 0.355544 1.419988 0.519291 4 6 0 1.239553 0.724998 -0.294503 5 1 0 0.196538 2.497052 0.368992 6 1 0 0.328097 -2.491987 0.387495 7 6 0 -1.472535 0.662276 -0.251206 8 6 0 -1.448236 -0.722822 -0.256200 9 1 0 -2.033708 1.200117 0.529266 10 1 0 -1.977804 -1.286005 0.527628 11 1 0 -1.271425 -1.269598 -1.194476 12 1 0 -1.325382 1.217181 -1.191026 13 1 0 0.086865 1.046100 1.520725 14 1 0 0.111885 -1.029554 1.509250 15 1 0 1.874516 -1.191607 -1.057786 16 1 0 1.818003 1.267287 -1.061750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3659951 3.8330977 2.4491234 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 124.7768329753 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= 0.732D+00 DiagD=T ESCF= 101.437415 Diff= 0.971D+02 RMSDP= 0.243D+00. It= 2 PL= 0.450D-01 DiagD=T ESCF= 20.097632 Diff=-0.813D+02 RMSDP= 0.458D-01. It= 3 PL= 0.264D-01 DiagD=F ESCF= 6.052508 Diff=-0.140D+02 RMSDP= 0.416D-01. It= 4 PL= 0.652D-02 DiagD=F ESCF= -0.733644 Diff=-0.679D+01 RMSDP= 0.679D-02. It= 5 PL= 0.515D-02 DiagD=F ESCF= 3.111484 Diff= 0.385D+01 RMSDP= 0.318D-02. It= 6 PL= 0.170D-02 DiagD=F ESCF= 3.054712 Diff=-0.568D-01 RMSDP= 0.170D-02. It= 7 PL= 0.640D-03 DiagD=F ESCF= 3.042210 Diff=-0.125D-01 RMSDP= 0.564D-03. It= 8 PL= 0.291D-03 DiagD=F ESCF= 3.044187 Diff= 0.198D-02 RMSDP= 0.385D-03. It= 9 PL= 0.190D-03 DiagD=F ESCF= 3.043497 Diff=-0.689D-03 RMSDP= 0.735D-03. It= 10 PL= 0.763D-04 DiagD=F ESCF= 3.041826 Diff=-0.167D-02 RMSDP= 0.128D-03. 4-point extrapolation. It= 11 PL= 0.467D-04 DiagD=F ESCF= 3.042703 Diff= 0.878D-03 RMSDP= 0.651D-04. It= 12 PL= 0.165D-04 DiagD=F ESCF= 3.042801 Diff= 0.979D-04 RMSDP= 0.788D-04. It= 13 PL= 0.104D-04 DiagD=F ESCF= 3.042661 Diff=-0.140D-03 RMSDP= 0.298D-04. It= 14 PL= 0.720D-05 DiagD=F ESCF= 3.042663 Diff= 0.247D-05 RMSDP= 0.205D-04. 3-point extrapolation. It= 15 PL= 0.524D-05 DiagD=F ESCF= 3.042662 Diff=-0.199D-05 RMSDP= 0.469D-04. It= 16 PL= 0.230D-04 DiagD=F ESCF= 3.042660 Diff=-0.138D-05 RMSDP= 0.220D-04. It= 17 PL= 0.812D-05 DiagD=F ESCF= 3.042663 Diff= 0.269D-05 RMSDP= 0.191D-04. It= 18 PL= 0.532D-05 DiagD=F ESCF= 3.042661 Diff=-0.167D-05 RMSDP= 0.389D-04. It= 19 PL= 0.444D-05 DiagD=F ESCF= 3.042657 Diff=-0.457D-05 RMSDP= 0.582D-05. 4-point extrapolation. It= 20 PL= 0.254D-05 DiagD=F ESCF= 3.042659 Diff= 0.261D-05 RMSDP= 0.271D-05. It= 21 PL= 0.691D-06 DiagD=F ESCF= 3.042659 Diff= 0.253D-06 RMSDP= 0.293D-05. It= 22 PL= 0.561D-06 DiagD=F ESCF= 3.042659 Diff=-0.318D-06 RMSDP= 0.134D-05. It= 23 PL= 0.336D-06 DiagD=F ESCF= 3.042659 Diff=-0.184D-08 RMSDP= 0.945D-06. 3-point extrapolation. It= 24 PL= 0.242D-06 DiagD=F ESCF= 3.042659 Diff=-0.422D-08 RMSDP= 0.221D-05. It= 25 PL= 0.108D-05 DiagD=F ESCF= 3.042659 Diff=-0.282D-08 RMSDP= 0.101D-05. It= 26 PL= 0.381D-06 DiagD=F ESCF= 3.042659 Diff= 0.553D-08 RMSDP= 0.875D-06. It= 27 PL= 0.243D-06 DiagD=F ESCF= 3.042659 Diff=-0.352D-08 RMSDP= 0.177D-05. It= 28 PL= 0.197D-06 DiagD=F ESCF= 3.042659 Diff=-0.951D-08 RMSDP= 0.269D-06. 4-point extrapolation. It= 29 PL= 0.113D-06 DiagD=F ESCF= 3.042659 Diff= 0.538D-08 RMSDP= 0.127D-06. It= 30 PL= 0.409D-07 DiagD=F ESCF= 3.042659 Diff= 0.528D-09 RMSDP= 0.140D-06. It= 31 PL= 0.259D-07 DiagD=F ESCF= 3.042659 Diff=-0.675D-09 RMSDP= 0.620D-07. Energy= 0.111817852528 NIter= 32. Dipole moment= -0.207974 -0.001468 0.053677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002319960 -0.000848339 0.003392517 2 6 0.002211195 0.001569109 -0.002403901 3 6 0.003440026 -0.003773507 -0.004861716 4 6 -0.003279081 0.002741749 0.004518077 5 1 0.001327775 -0.000214698 0.000529095 6 1 0.000296765 0.001123519 0.000051515 7 6 -0.001048641 -0.003804915 -0.000501517 8 6 0.000465378 0.003901822 0.000613290 9 1 0.001022683 -0.000575170 -0.000480060 10 1 0.000449082 0.000343776 -0.000668426 11 1 -0.000169850 0.000492944 0.000762470 12 1 0.000019288 -0.000574412 0.001134626 13 1 -0.000324135 0.000234833 -0.001778320 14 1 0.000388719 -0.000621937 -0.001333953 15 1 -0.000998117 0.000869544 0.000493743 16 1 -0.001481127 -0.000864319 0.000532559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004861716 RMS 0.001881522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008368429 RMS 0.001588775 Search for a saddle point. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Eigenvalues --- -0.08284 0.00448 0.01359 0.01561 0.01786 Eigenvalues --- 0.02165 0.02221 0.02235 0.02307 0.02339 Eigenvalues --- 0.02398 0.02435 0.02582 0.02943 0.09289 Eigenvalues --- 0.12720 0.14568 0.15119 0.15259 0.15546 Eigenvalues --- 0.15803 0.15910 0.15996 0.16005 0.16265 Eigenvalues --- 0.19084 0.22359 0.24646 0.31501 0.31552 Eigenvalues --- 0.32059 0.33068 0.33437 0.33446 0.33573 Eigenvalues --- 0.33622 0.36038 0.37293 0.40920 0.41952 Eigenvalues --- 0.47126 0.621321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14784 0.12035 0.00007 -0.02538 0.45364 R6 R7 R8 R9 R10 1 0.11371 0.11669 -0.02105 -0.13912 -0.02412 R11 R12 R13 R14 R15 1 0.42293 0.08698 0.08620 -0.01525 -0.00083 R16 R17 R18 R19 R20 1 0.17901 0.19120 -0.17519 -0.01645 -0.01742 R21 R22 R23 R24 A1 1 0.03365 -0.02464 -0.02568 0.06526 0.02600 A2 A3 A4 A5 A6 1 0.02238 -0.05205 0.05478 0.06127 -0.01728 A7 A8 A9 A10 A11 1 0.05559 0.05815 -0.01649 0.02777 -0.05158 A12 A13 A14 A15 A16 1 0.02122 0.06892 0.07045 -0.01564 0.07102 A17 A18 D1 D2 D3 1 0.07141 -0.01981 -0.14062 0.14584 -0.10978 D4 D5 D6 D7 D8 1 0.17669 -0.00160 0.01514 -0.02535 -0.00861 D9 D10 D11 D12 D13 1 0.12989 0.10639 -0.15313 -0.17663 -0.01338 D14 D15 D16 1 0.31160 -0.31971 0.00528 RFO step: Lambda0=8.673788287D-05 Lambda=-5.46976607D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01820718 RMS(Int)= 0.00020731 Iteration 2 RMS(Cart)= 0.00025551 RMS(Int)= 0.00004175 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61725 -0.00521 0.00000 -0.00925 -0.00926 2.60798 R2 2.64418 -0.00228 0.00000 -0.00872 -0.00873 2.63545 R3 2.08444 -0.00130 0.00000 -0.00381 -0.00381 2.08063 R4 2.07860 -0.00135 0.00000 -0.00254 -0.00257 2.07603 R5 4.03190 0.00014 0.00000 0.00442 0.00432 4.03622 R6 4.53537 -0.00037 0.00000 0.00452 0.00454 4.53991 R7 4.55592 -0.00024 0.00000 0.00130 0.00130 4.55721 R8 2.08318 -0.00136 0.00000 -0.00503 -0.00505 2.07813 R9 2.62307 -0.00837 0.00000 -0.01683 -0.01683 2.60625 R10 2.07693 -0.00086 0.00000 -0.00149 -0.00150 2.07542 R11 4.01302 0.00022 0.00000 -0.04287 -0.04287 3.97014 R12 4.53415 -0.00029 0.00000 -0.03589 -0.03589 4.49826 R13 4.54785 -0.00004 0.00000 -0.02827 -0.02825 4.51961 R14 2.08286 -0.00113 0.00000 -0.00428 -0.00426 2.07860 R15 2.08500 -0.00159 0.00000 -0.00514 -0.00514 2.07987 R16 4.83151 0.00072 0.00000 -0.00609 -0.00607 4.82545 R17 4.89131 0.00034 0.00000 0.01298 0.01302 4.90433 R18 2.61788 -0.00455 0.00000 -0.00637 -0.00636 2.61151 R19 2.08155 -0.00101 0.00000 -0.00256 -0.00256 2.07899 R20 2.08113 -0.00123 0.00000 -0.00336 -0.00338 2.07776 R21 4.51909 -0.00103 0.00000 -0.06229 -0.06233 4.45676 R22 2.08042 -0.00070 0.00000 -0.00237 -0.00238 2.07804 R23 2.07920 -0.00081 0.00000 -0.00265 -0.00265 2.07656 R24 4.48979 -0.00037 0.00000 -0.00246 -0.00242 4.48737 A1 2.10996 0.00135 0.00000 0.01014 0.01010 2.12006 A2 2.08917 -0.00041 0.00000 -0.00459 -0.00459 2.08458 A3 2.07253 -0.00099 0.00000 -0.00663 -0.00662 2.06591 A4 2.09715 -0.00020 0.00000 -0.00364 -0.00363 2.09352 A5 2.11675 0.00013 0.00000 0.00086 0.00086 2.11762 A6 2.00430 0.00002 0.00000 0.00079 0.00078 2.00509 A7 2.09743 -0.00053 0.00000 -0.00696 -0.00708 2.09035 A8 2.11540 0.00012 0.00000 -0.00290 -0.00305 2.11234 A9 2.00580 0.00016 0.00000 -0.00025 -0.00040 2.00540 A10 2.11118 0.00089 0.00000 0.00563 0.00557 2.11675 A11 2.07166 -0.00049 0.00000 -0.00295 -0.00298 2.06868 A12 2.08920 -0.00048 0.00000 -0.00497 -0.00499 2.08421 A13 2.09404 -0.00013 0.00000 -0.00261 -0.00262 2.09141 A14 2.09251 0.00019 0.00000 -0.00080 -0.00080 2.09171 A15 2.01165 0.00010 0.00000 -0.00002 -0.00004 2.01161 A16 2.09494 -0.00001 0.00000 -0.00125 -0.00125 2.09370 A17 2.09759 -0.00022 0.00000 -0.00234 -0.00236 2.09523 A18 2.01555 0.00004 0.00000 -0.00005 -0.00007 2.01548 D1 2.95501 -0.00042 0.00000 -0.01189 -0.01194 2.94307 D2 -0.58558 -0.00055 0.00000 -0.01756 -0.01754 -0.60312 D3 -0.02199 0.00007 0.00000 -0.00359 -0.00361 -0.02560 D4 2.72061 -0.00006 0.00000 -0.00926 -0.00921 2.71140 D5 0.00316 -0.00025 0.00000 -0.01253 -0.01250 -0.00935 D6 -2.97812 0.00033 0.00000 0.00430 0.00433 -2.97379 D7 2.98169 -0.00069 0.00000 -0.02058 -0.02058 2.96112 D8 0.00042 -0.00010 0.00000 -0.00376 -0.00374 -0.00332 D9 -2.92908 -0.00038 0.00000 -0.01798 -0.01794 -2.94703 D10 0.05060 -0.00097 0.00000 -0.03477 -0.03473 0.01587 D11 0.60991 0.00035 0.00000 0.01189 0.01189 0.62181 D12 -2.69359 -0.00024 0.00000 -0.00490 -0.00489 -2.69849 D13 -0.01496 0.00051 0.00000 -0.00285 -0.00286 -0.01782 D14 2.70182 0.00000 0.00000 -0.01263 -0.01261 2.68921 D15 -2.70511 0.00010 0.00000 0.00576 0.00573 -2.69938 D16 0.01167 -0.00041 0.00000 -0.00401 -0.00402 0.00764 Item Value Threshold Converged? Maximum Force 0.008368 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.054660 0.001800 NO RMS Displacement 0.018139 0.001200 NO Predicted change in Energy=-2.331107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263642 -0.698790 -0.256854 2 6 0 0.382825 -1.422973 0.520551 3 6 0 0.364675 1.408206 0.515739 4 6 0 1.258858 0.695822 -0.255654 5 1 0 0.255297 2.490479 0.364371 6 1 0 0.277004 -2.505466 0.365926 7 6 0 -1.448255 0.698558 -0.273886 8 6 0 -1.457208 -0.683365 -0.272690 9 1 0 -2.010350 1.250110 0.494347 10 1 0 -2.011641 -1.228271 0.505069 11 1 0 -1.288620 -1.235505 -1.207690 12 1 0 -1.279281 1.243857 -1.213567 13 1 0 0.057396 1.045927 1.507817 14 1 0 0.064713 -1.063612 1.509995 15 1 0 1.872761 -1.219184 -1.012108 16 1 0 1.865747 1.224173 -1.006581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380086 0.000000 3 C 2.417535 2.831242 0.000000 4 C 1.394620 2.420583 1.379168 0.000000 5 H 3.402076 3.918644 1.098267 2.147642 0.000000 6 H 2.150671 1.098589 3.917520 3.405678 4.995993 7 C 3.050780 2.912881 2.100910 2.707176 2.553516 8 C 2.720940 2.135878 2.883669 3.046221 3.662213 9 H 3.883496 3.587945 2.380377 3.399626 2.586226 10 H 3.404168 2.402419 3.549366 3.870013 4.357512 11 H 2.776003 2.411574 3.562695 3.335571 4.328743 12 H 3.340005 3.589115 2.391673 2.767687 2.529602 13 H 2.759190 2.678818 1.099947 2.162386 1.852934 14 H 2.166167 1.099698 2.681120 2.763893 3.739030 15 H 1.101020 2.147203 3.392907 2.148568 4.274633 16 H 2.149979 3.396848 2.145821 1.100618 2.465075 6 7 8 9 10 6 H 0.000000 7 C 3.694813 0.000000 8 C 2.595260 1.381952 0.000000 9 H 4.399186 1.100156 2.152356 0.000000 10 H 2.624593 2.153333 1.099649 2.478405 0.000000 11 H 2.557391 2.153618 1.098866 3.097758 1.859128 12 H 4.355943 1.099502 2.151997 1.857813 3.098625 13 H 3.736916 2.358413 2.907693 2.311793 3.233944 14 H 1.852810 2.928574 2.374615 3.269669 2.312625 15 H 2.469805 3.905362 3.452902 4.842042 4.170190 16 H 4.279963 3.434490 3.901195 4.156632 4.830498 11 12 13 14 15 11 H 0.000000 12 H 2.479386 0.000000 13 H 3.793503 3.038389 0.000000 14 H 3.040867 3.814252 2.109553 0.000000 15 H 3.167467 4.005312 3.843995 3.107128 0.000000 16 H 4.005058 3.151893 3.102274 3.848485 2.443374 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 1.312488 -0.590383 -0.286296 2 6 0 0.509640 -1.386890 0.504684 3 6 0 0.255964 1.432959 0.510146 4 6 0 1.191738 0.798986 -0.280113 5 1 0 0.054132 2.502668 0.364622 6 1 0 0.491359 -2.474129 0.348239 7 6 0 -1.506087 0.576429 -0.248375 8 6 0 -1.400035 -0.801443 -0.251866 9 1 0 -2.097663 1.077775 0.532030 10 1 0 -1.892594 -1.392130 0.534075 11 1 0 -1.203600 -1.335799 -1.191750 12 1 0 -1.400642 1.135744 -1.189095 13 1 0 -0.001527 1.044416 1.506447 14 1 0 0.181278 -1.057195 1.501085 15 1 0 1.948567 -1.056790 -1.054483 16 1 0 1.738440 1.377490 -1.040252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3868289 3.8574919 2.4506007 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 125.0594300592 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= 8.852626 Diff= 0.452D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.446161 Diff=-0.541D+01 RMSDP= 0.597D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.077058 Diff=-0.369D+00 RMSDP= 0.260D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.027392 Diff=-0.497D-01 RMSDP= 0.304D-03. It= 5 PL= 0.579D-03 DiagD=F ESCF= 3.040034 Diff= 0.126D-01 RMSDP= 0.150D-03. It= 6 PL= 0.258D-03 DiagD=F ESCF= 3.039887 Diff=-0.147D-03 RMSDP= 0.146D-03. It= 7 PL= 0.547D-04 DiagD=F ESCF= 3.039794 Diff=-0.934D-04 RMSDP= 0.278D-04. It= 8 PL= 0.289D-04 DiagD=F ESCF= 3.039827 Diff= 0.334D-04 RMSDP= 0.207D-04. 3-point extrapolation. It= 9 PL= 0.174D-04 DiagD=F ESCF= 3.039825 Diff=-0.213D-05 RMSDP= 0.371D-04. It= 10 PL= 0.576D-04 DiagD=F ESCF= 3.039822 Diff=-0.253D-05 RMSDP= 0.271D-04. It= 11 PL= 0.227D-04 DiagD=F ESCF= 3.039827 Diff= 0.447D-05 RMSDP= 0.202D-04. It= 12 PL= 0.146D-04 DiagD=F ESCF= 3.039825 Diff=-0.202D-05 RMSDP= 0.394D-04. It= 13 PL= 0.255D-05 DiagD=F ESCF= 3.039820 Diff=-0.501D-05 RMSDP= 0.557D-05. 4-point extrapolation. It= 14 PL= 0.197D-05 DiagD=F ESCF= 3.039822 Diff= 0.254D-05 RMSDP= 0.424D-05. It= 15 PL= 0.402D-05 DiagD=F ESCF= 3.039822 Diff=-0.225D-06 RMSDP= 0.177D-04. It= 16 PL= 0.139D-05 DiagD=F ESCF= 3.039821 Diff=-0.101D-05 RMSDP= 0.278D-05. It= 17 PL= 0.105D-05 DiagD=F ESCF= 3.039822 Diff= 0.108D-05 RMSDP= 0.208D-05. 3-point extrapolation. It= 18 PL= 0.796D-06 DiagD=F ESCF= 3.039822 Diff=-0.215D-07 RMSDP= 0.520D-05. It= 19 PL= 0.316D-05 DiagD=F ESCF= 3.039822 Diff=-0.103D-07 RMSDP= 0.243D-05. It= 20 PL= 0.939D-06 DiagD=F ESCF= 3.039822 Diff= 0.203D-07 RMSDP= 0.183D-05. It= 21 PL= 0.703D-06 DiagD=F ESCF= 3.039822 Diff=-0.166D-07 RMSDP= 0.518D-05. It= 22 PL= 0.218D-06 DiagD=F ESCF= 3.039822 Diff=-0.773D-07 RMSDP= 0.128D-06. It= 23 PL= 0.126D-06 DiagD=F ESCF= 3.039822 Diff= 0.552D-07 RMSDP= 0.994D-07. Energy= 0.111713594440 NIter= 24. Dipole moment= -0.214471 -0.013915 0.049097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001185132 -0.002299359 -0.000509085 2 6 -0.001750381 -0.000284212 0.000217769 3 6 -0.002040483 0.002202613 0.002566147 4 6 0.002267403 0.000395888 -0.002106107 5 1 -0.000078391 0.000888219 0.000398496 6 1 -0.000226699 -0.000097451 0.000125963 7 6 -0.000398822 0.000794365 -0.000446707 8 6 0.000773266 -0.001447500 0.000482578 9 1 -0.000178909 0.000292297 0.000212168 10 1 0.000047016 -0.000361310 0.000039729 11 1 0.000204001 -0.000372147 -0.000083569 12 1 -0.000087012 0.000294480 -0.000365393 13 1 -0.000424736 -0.000093992 0.000911556 14 1 -0.000349615 0.000219670 0.000404830 15 1 0.000435877 -0.000305524 -0.000804738 16 1 0.000622352 0.000173964 -0.001043637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566147 RMS 0.000967458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005283598 RMS 0.000952381 Search for a saddle point. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 Eigenvalues --- -0.08404 -0.00021 0.01297 0.01573 0.01700 Eigenvalues --- 0.02138 0.02226 0.02243 0.02283 0.02337 Eigenvalues --- 0.02351 0.02428 0.02578 0.02982 0.10294 Eigenvalues --- 0.12722 0.14564 0.15052 0.15187 0.15531 Eigenvalues --- 0.15802 0.15907 0.15999 0.16007 0.16296 Eigenvalues --- 0.19110 0.22369 0.24654 0.31515 0.31863 Eigenvalues --- 0.32063 0.33088 0.33437 0.33446 0.33573 Eigenvalues --- 0.33914 0.36005 0.37312 0.40936 0.42459 Eigenvalues --- 0.47805 0.644971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14068 0.11319 -0.00188 -0.02483 0.42070 R6 R7 R8 R9 R10 1 0.09636 0.10676 -0.01877 -0.14266 -0.02588 R11 R12 R13 R14 R15 1 0.45803 0.12276 0.11957 -0.01521 -0.00248 R16 R17 R18 R19 R20 1 0.20840 0.16751 -0.17133 -0.01617 -0.01691 R21 R22 R23 R24 A1 1 0.08967 -0.02319 -0.02452 0.05616 0.02327 A2 A3 A4 A5 A6 1 0.01923 -0.04618 0.05456 0.05775 -0.01571 A7 A8 A9 A10 A11 1 0.05684 0.05895 -0.00879 0.02690 -0.04522 A12 A13 A14 A15 A16 1 0.01716 0.06847 0.06968 -0.01088 0.06752 A17 A18 D1 D2 D3 1 0.06899 -0.01637 -0.12615 0.14934 -0.09659 D4 D5 D6 D7 D8 1 0.17890 0.01304 0.01900 -0.01002 -0.00406 D9 D10 D11 D12 D13 1 0.13166 0.11946 -0.15564 -0.16785 0.00188 D14 D15 D16 1 0.31212 -0.30707 0.00317 RFO step: Lambda0=9.634351034D-06 Lambda=-3.77096887D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.03514005 RMS(Int)= 0.00057417 Iteration 2 RMS(Cart)= 0.00053044 RMS(Int)= 0.00018366 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60798 0.00177 0.00000 0.00816 0.00821 2.61620 R2 2.63545 0.00317 0.00000 -0.01090 -0.01079 2.62466 R3 2.08063 0.00094 0.00000 -0.00357 -0.00357 2.07706 R4 2.07603 0.00032 0.00000 0.00032 0.00035 2.07638 R5 4.03622 -0.00028 0.00000 -0.10768 -0.10796 3.92827 R6 4.53991 -0.00035 0.00000 -0.06251 -0.06235 4.47756 R7 4.55721 -0.00036 0.00000 -0.03585 -0.03566 4.52156 R8 2.07813 0.00050 0.00000 0.00171 0.00175 2.07987 R9 2.60625 0.00528 0.00000 -0.01288 -0.01282 2.59343 R10 2.07542 0.00057 0.00000 -0.00262 -0.00255 2.07287 R11 3.97014 0.00003 0.00000 0.10863 0.10843 4.07858 R12 4.49826 -0.00001 0.00000 0.09166 0.09181 4.59007 R13 4.51961 0.00000 0.00000 0.07138 0.07149 4.59110 R14 2.07860 0.00072 0.00000 -0.00309 -0.00312 2.07548 R15 2.07987 0.00114 0.00000 -0.00267 -0.00267 2.07720 R16 4.82545 0.00044 0.00000 0.10733 0.10722 4.93267 R17 4.90433 -0.00037 0.00000 -0.10089 -0.10094 4.80339 R18 2.61151 0.00178 0.00000 0.00125 0.00114 2.61265 R19 2.07899 0.00039 0.00000 -0.00212 -0.00219 2.07681 R20 2.07776 0.00044 0.00000 -0.00172 -0.00177 2.07599 R21 4.45676 0.00056 0.00000 0.09803 0.09809 4.55484 R22 2.07804 0.00034 0.00000 0.00202 0.00195 2.07998 R23 2.07656 0.00045 0.00000 0.00161 0.00151 2.07807 R24 4.48737 0.00009 0.00000 -0.04452 -0.04459 4.44278 A1 2.12006 -0.00085 0.00000 0.00074 0.00095 2.12101 A2 2.08458 0.00054 0.00000 -0.00561 -0.00570 2.07888 A3 2.06591 0.00030 0.00000 0.00514 0.00503 2.07094 A4 2.09352 0.00018 0.00000 -0.00630 -0.00668 2.08684 A5 2.11762 0.00002 0.00000 -0.00935 -0.00972 2.10790 A6 2.00509 -0.00016 0.00000 -0.00094 -0.00132 2.00377 A7 2.09035 0.00051 0.00000 -0.00233 -0.00243 2.08792 A8 2.11234 0.00028 0.00000 0.00285 0.00281 2.11516 A9 2.00540 -0.00053 0.00000 0.00709 0.00703 2.01243 A10 2.11675 -0.00041 0.00000 0.00647 0.00658 2.12333 A11 2.06868 -0.00020 0.00000 0.00501 0.00483 2.07351 A12 2.08421 0.00061 0.00000 -0.00759 -0.00781 2.07640 A13 2.09141 0.00009 0.00000 0.00059 0.00061 2.09202 A14 2.09171 0.00004 0.00000 0.00036 0.00036 2.09207 A15 2.01161 -0.00015 0.00000 0.00715 0.00706 2.01866 A16 2.09370 0.00016 0.00000 -0.01014 -0.01057 2.08313 A17 2.09523 0.00005 0.00000 -0.00965 -0.01005 2.08518 A18 2.01548 -0.00026 0.00000 -0.00178 -0.00239 2.01310 D1 2.94307 0.00015 0.00000 0.02156 0.02154 2.96461 D2 -0.60312 0.00026 0.00000 -0.02656 -0.02653 -0.62965 D3 -0.02560 0.00020 0.00000 0.01920 0.01914 -0.00646 D4 2.71140 0.00030 0.00000 -0.02892 -0.02893 2.68247 D5 -0.00935 0.00013 0.00000 0.03166 0.03165 0.02230 D6 -2.97379 0.00001 0.00000 0.00727 0.00713 -2.96665 D7 2.96112 0.00012 0.00000 0.03297 0.03301 2.99412 D8 -0.00332 -0.00001 0.00000 0.00858 0.00849 0.00517 D9 -2.94703 0.00005 0.00000 0.02354 0.02351 -2.92352 D10 0.01587 0.00009 0.00000 0.04942 0.04932 0.06519 D11 0.62181 -0.00054 0.00000 0.00130 0.00128 0.62309 D12 -2.69849 -0.00050 0.00000 0.02718 0.02709 -2.67139 D13 -0.01782 0.00010 0.00000 0.05904 0.05892 0.04110 D14 2.68921 -0.00010 0.00000 0.00220 0.00257 2.69178 D15 -2.69938 0.00020 0.00000 0.03734 0.03699 -2.66240 D16 0.00764 0.00001 0.00000 -0.01951 -0.01936 -0.01172 Item Value Threshold Converged? Maximum Force 0.005284 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.087092 0.001800 NO RMS Displacement 0.035232 0.001200 NO Predicted change in Energy=-9.903855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250945 -0.688735 -0.255104 2 6 0 0.348222 -1.403590 0.513482 3 6 0 0.399308 1.429153 0.521159 4 6 0 1.263131 0.700119 -0.257142 5 1 0 0.291233 2.506898 0.347913 6 1 0 0.251844 -2.488409 0.367930 7 6 0 -1.463250 0.674232 -0.265728 8 6 0 -1.442100 -0.708069 -0.281626 9 1 0 -2.019195 1.204023 0.520430 10 1 0 -2.016826 -1.265213 0.473872 11 1 0 -1.279132 -1.235774 -1.232540 12 1 0 -1.306685 1.234514 -1.197618 13 1 0 0.103092 1.082268 1.520249 14 1 0 0.045364 -1.042395 1.508059 15 1 0 1.862410 -1.222304 -0.996393 16 1 0 1.879200 1.223249 -1.002158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384432 0.000000 3 C 2.411083 2.833214 0.000000 4 C 1.388909 2.420024 1.372382 0.000000 5 H 3.390685 3.914406 1.096917 2.138954 0.000000 6 H 2.150628 1.098774 3.923330 3.402958 4.995502 7 C 3.037211 2.864602 2.158291 2.726517 2.610255 8 C 2.693245 2.078749 2.933081 3.049896 3.706315 9 H 3.857176 3.521982 2.428959 3.410601 2.658067 10 H 3.397362 2.369424 3.619331 3.892947 4.424005 11 H 2.766934 2.392704 3.604782 3.340985 4.355625 12 H 3.335969 3.553332 2.429504 2.788194 2.561439 13 H 2.757879 2.693169 1.098296 2.156582 1.854545 14 H 2.165006 1.100622 2.684735 2.763196 3.742175 15 H 1.099133 2.146008 3.387308 2.145072 4.264117 16 H 2.146736 3.397255 2.133769 1.099206 2.447874 6 7 8 9 10 6 H 0.000000 7 C 3.653131 0.000000 8 C 2.541845 1.382554 0.000000 9 H 4.337618 1.098999 2.152308 0.000000 10 H 2.579592 2.148233 1.100680 2.469676 0.000000 11 H 2.544501 2.148662 1.099667 3.094059 1.859274 12 H 4.328984 1.098565 2.151977 1.860185 3.089792 13 H 3.754956 2.410318 2.973159 2.349162 3.331610 14 H 1.852966 2.892931 2.351020 3.206900 2.317719 15 H 2.461365 3.897529 3.419812 4.822309 4.148734 16 H 4.278064 3.466370 3.908988 4.185227 4.852848 11 12 13 14 15 11 H 0.000000 12 H 2.470688 0.000000 13 H 3.855088 3.065526 0.000000 14 H 3.050011 3.785900 2.125482 0.000000 15 H 3.150434 4.014923 3.839236 3.099404 0.000000 16 H 4.009355 3.191896 3.088199 3.846725 2.445617 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 -1.081567 0.928014 -0.279886 2 6 0 -0.070382 1.444171 0.512413 3 6 0 -0.691341 -1.320126 0.499159 4 6 0 -1.373293 -0.429859 -0.291916 5 1 0 -0.798866 -2.397068 0.320661 6 1 0 0.245763 2.487670 0.376519 7 6 0 1.301908 -0.954100 -0.243272 8 6 0 1.560063 0.404122 -0.249917 9 1 0 1.722345 -1.587170 0.550613 10 1 0 2.218569 0.831963 0.521328 11 1 0 1.527636 0.956364 -1.200309 12 1 0 1.056118 -1.468845 -1.182139 13 1 0 -0.353266 -1.042726 1.506636 14 1 0 0.131626 1.026704 1.510553 15 1 0 -1.556594 1.575857 -1.030047 16 1 0 -2.065660 -0.816078 -1.053308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3972831 3.8551535 2.4521469 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 125.1024125347 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= 0.732D+00 DiagD=T ESCF= 102.473680 Diff= 0.981D+02 RMSDP= 0.243D+00. It= 2 PL= 0.550D-01 DiagD=T ESCF= 20.481663 Diff=-0.820D+02 RMSDP= 0.465D-01. It= 3 PL= 0.269D-01 DiagD=F ESCF= 6.130951 Diff=-0.144D+02 RMSDP= 0.381D-01. It= 4 PL= 0.105D-01 DiagD=F ESCF= 0.168742 Diff=-0.596D+01 RMSDP= 0.553D-02. It= 5 PL= 0.527D-02 DiagD=F ESCF= 3.101585 Diff= 0.293D+01 RMSDP= 0.262D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.064344 Diff=-0.372D-01 RMSDP= 0.165D-02. It= 7 PL= 0.116D-02 DiagD=F ESCF= 3.052876 Diff=-0.115D-01 RMSDP= 0.646D-03. It= 8 PL= 0.699D-03 DiagD=F ESCF= 3.053781 Diff= 0.905D-03 RMSDP= 0.456D-03. 3-point extrapolation. It= 9 PL= 0.449D-03 DiagD=F ESCF= 3.052807 Diff=-0.974D-03 RMSDP= 0.973D-03. It= 10 PL= 0.161D-02 DiagD=F ESCF= 3.051979 Diff=-0.828D-03 RMSDP= 0.490D-03. It= 11 PL= 0.502D-03 DiagD=F ESCF= 3.053563 Diff= 0.158D-02 RMSDP= 0.437D-03. It= 12 PL= 0.381D-03 DiagD=F ESCF= 3.052690 Diff=-0.872D-03 RMSDP= 0.803D-03. It= 13 PL= 0.112D-03 DiagD=F ESCF= 3.050675 Diff=-0.202D-02 RMSDP= 0.151D-03. It= 14 PL= 0.105D-03 DiagD=F ESCF= 3.051692 Diff= 0.102D-02 RMSDP= 0.776D-04. It= 15 PL= 0.470D-04 DiagD=F ESCF= 3.051663 Diff=-0.292D-04 RMSDP= 0.980D-04. It= 16 PL= 0.233D-04 DiagD=F ESCF= 3.051628 Diff=-0.350D-04 RMSDP= 0.341D-04. 4-point extrapolation. It= 17 PL= 0.191D-04 DiagD=F ESCF= 3.051634 Diff= 0.663D-05 RMSDP= 0.228D-04. It= 18 PL= 0.242D-04 DiagD=F ESCF= 3.051629 Diff=-0.561D-05 RMSDP= 0.974D-04. It= 19 PL= 0.908D-05 DiagD=F ESCF= 3.051602 Diff=-0.264D-04 RMSDP= 0.888D-05. It= 20 PL= 0.154D-04 DiagD=F ESCF= 3.051631 Diff= 0.282D-04 RMSDP= 0.128D-04. It= 21 PL= 0.517D-05 DiagD=F ESCF= 3.051630 Diff=-0.719D-06 RMSDP= 0.144D-04. 3-point extrapolation. It= 22 PL= 0.314D-05 DiagD=F ESCF= 3.051629 Diff=-0.746D-06 RMSDP= 0.566D-05. It= 23 PL= 0.445D-05 DiagD=F ESCF= 3.051629 Diff= 0.643D-07 RMSDP= 0.305D-05. It= 24 PL= 0.161D-05 DiagD=F ESCF= 3.051629 Diff=-0.829D-07 RMSDP= 0.315D-05. It= 25 PL= 0.748D-06 DiagD=F ESCF= 3.051629 Diff=-0.376D-07 RMSDP= 0.126D-05. 4-point extrapolation. It= 26 PL= 0.681D-06 DiagD=F ESCF= 3.051629 Diff= 0.348D-08 RMSDP= 0.866D-06. It= 27 PL= 0.983D-06 DiagD=F ESCF= 3.051629 Diff=-0.119D-07 RMSDP= 0.378D-05. It= 28 PL= 0.353D-06 DiagD=F ESCF= 3.051629 Diff=-0.379D-07 RMSDP= 0.407D-06. It= 29 PL= 0.636D-06 DiagD=F ESCF= 3.051629 Diff= 0.450D-07 RMSDP= 0.551D-06. It= 30 PL= 0.200D-06 DiagD=F ESCF= 3.051629 Diff=-0.133D-08 RMSDP= 0.632D-06. 3-point extrapolation. It= 31 PL= 0.135D-06 DiagD=F ESCF= 3.051629 Diff=-0.143D-08 RMSDP= 0.243D-06. It= 32 PL= 0.189D-06 DiagD=F ESCF= 3.051629 Diff= 0.181D-09 RMSDP= 0.132D-06. It= 33 PL= 0.677D-07 DiagD=F ESCF= 3.051629 Diff=-0.187D-09 RMSDP= 0.141D-06. It= 34 PL= 0.266D-07 DiagD=F ESCF= 3.051629 Diff=-0.618D-10 RMSDP= 0.540D-07. Energy= 0.112147497345 NIter= 35. Dipole moment= 0.210004 -0.030604 0.053378 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346506 -0.007294665 -0.000139194 2 6 -0.001454406 0.000494144 0.000607445 3 6 -0.010460287 0.004556153 0.004288754 4 6 0.007131823 0.000744211 -0.004511393 5 1 -0.000805877 0.001629457 0.000878409 6 1 -0.000318631 -0.000490886 0.000110014 7 6 0.002979435 0.003690526 0.001538745 8 6 0.000259054 -0.002434729 0.000372647 9 1 0.000682459 0.000789647 0.000298073 10 1 -0.000039151 -0.000811580 0.000144094 11 1 0.000161742 -0.000791424 -0.000262441 12 1 0.000717053 0.000831110 0.000290166 13 1 -0.002398917 -0.000436688 0.000613243 14 1 -0.000171871 0.000059424 0.000761109 15 1 0.001060401 -0.000758794 -0.001967228 16 1 0.001310666 0.000224094 -0.003022442 ------------------------------------------------------------------- Cartesian Forces: Max 0.010460287 RMS 0.002664654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014087439 RMS 0.002395079 Search for a saddle point. Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- -0.08967 0.00672 0.01105 0.01517 0.01765 Eigenvalues --- 0.02201 0.02255 0.02317 0.02343 0.02388 Eigenvalues --- 0.02415 0.02457 0.02764 0.02988 0.10210 Eigenvalues --- 0.12715 0.14561 0.15049 0.15158 0.15524 Eigenvalues --- 0.15822 0.15935 0.16005 0.16011 0.16291 Eigenvalues --- 0.19111 0.22378 0.24549 0.31440 0.31810 Eigenvalues --- 0.32137 0.33087 0.33437 0.33446 0.33573 Eigenvalues --- 0.34029 0.35945 0.37324 0.40935 0.43195 Eigenvalues --- 0.48303 0.662651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14546 0.10926 -0.00422 -0.02714 0.44137 R6 R7 R8 R9 R10 1 0.10069 0.10405 -0.02042 -0.14964 -0.02717 R11 R12 R13 R14 R15 1 0.41904 0.09076 0.10148 -0.01526 -0.00556 R16 R17 R18 R19 R20 1 0.19871 0.20500 -0.17538 -0.01681 -0.01790 R21 R22 R23 R24 A1 1 0.05784 -0.02505 -0.02672 0.04734 0.02545 A2 A3 A4 A5 A6 1 0.01705 -0.04802 0.06050 0.06387 -0.01033 A7 A8 A9 A10 A11 1 0.05286 0.05495 -0.01111 0.02706 -0.04529 A12 A13 A14 A15 A16 1 0.01517 0.06414 0.06587 -0.01135 0.07469 A17 A18 D1 D2 D3 1 0.07604 -0.00690 -0.12091 0.16440 -0.07848 D4 D5 D6 D7 D8 1 0.20684 0.00893 0.03119 -0.02719 -0.00493 D9 D10 D11 D12 D13 1 0.10377 0.07635 -0.17023 -0.19765 -0.01240 D14 D15 D16 1 0.30937 -0.31568 0.00610 RFO step: Lambda0=9.771124836D-05 Lambda=-1.06836149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02599934 RMS(Int)= 0.00033932 Iteration 2 RMS(Cart)= 0.00030455 RMS(Int)= 0.00009927 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61620 0.00188 0.00000 -0.00517 -0.00514 2.61106 R2 2.62466 0.00794 0.00000 0.01571 0.01575 2.64041 R3 2.07706 0.00229 0.00000 0.00565 0.00565 2.08271 R4 2.07638 0.00056 0.00000 0.00065 0.00066 2.07704 R5 3.92827 0.00043 0.00000 0.06881 0.06869 3.99695 R6 4.47756 -0.00039 0.00000 0.03683 0.03690 4.51446 R7 4.52156 -0.00064 0.00000 0.01551 0.01561 4.53716 R8 2.07987 0.00064 0.00000 -0.00011 -0.00009 2.07978 R9 2.59343 0.01409 0.00000 0.01917 0.01920 2.61262 R10 2.07287 0.00178 0.00000 0.00402 0.00404 2.07692 R11 4.07858 -0.00163 0.00000 -0.05794 -0.05803 4.02055 R12 4.59007 -0.00128 0.00000 -0.06333 -0.06327 4.52680 R13 4.59110 -0.00115 0.00000 -0.04733 -0.04728 4.54382 R14 2.07548 0.00179 0.00000 0.00409 0.00407 2.07955 R15 2.07720 0.00289 0.00000 0.00586 0.00586 2.08306 R16 4.93267 -0.00040 0.00000 -0.05647 -0.05651 4.87616 R17 4.80339 -0.00010 0.00000 0.05021 0.05020 4.85359 R18 2.61265 0.00408 0.00000 0.00074 0.00070 2.61335 R19 2.07681 0.00083 0.00000 0.00205 0.00202 2.07883 R20 2.07599 0.00081 0.00000 0.00178 0.00176 2.07775 R21 4.55484 -0.00100 0.00000 -0.07433 -0.07429 4.48055 R22 2.07998 0.00072 0.00000 -0.00064 -0.00067 2.07931 R23 2.07807 0.00095 0.00000 0.00015 0.00010 2.07817 R24 4.44278 0.00025 0.00000 0.03649 0.03644 4.47923 A1 2.12101 -0.00216 0.00000 -0.00560 -0.00552 2.11549 A2 2.07888 0.00145 0.00000 0.00803 0.00799 2.08687 A3 2.07094 0.00066 0.00000 -0.00308 -0.00312 2.06782 A4 2.08684 0.00032 0.00000 0.00619 0.00598 2.09283 A5 2.10790 0.00009 0.00000 0.00775 0.00753 2.11543 A6 2.00377 -0.00032 0.00000 0.00003 -0.00018 2.00359 A7 2.08792 0.00114 0.00000 0.00664 0.00661 2.09453 A8 2.11516 0.00064 0.00000 0.00272 0.00272 2.11788 A9 2.01243 -0.00140 0.00000 -0.00721 -0.00722 2.00521 A10 2.12333 -0.00100 0.00000 -0.00645 -0.00643 2.11690 A11 2.07351 -0.00075 0.00000 -0.00654 -0.00663 2.06689 A12 2.07640 0.00167 0.00000 0.01025 0.01012 2.08653 A13 2.09202 0.00016 0.00000 0.00293 0.00296 2.09498 A14 2.09207 0.00032 0.00000 0.00332 0.00333 2.09540 A15 2.01866 -0.00052 0.00000 -0.00502 -0.00504 2.01362 A16 2.08313 0.00046 0.00000 0.01036 0.01010 2.09322 A17 2.08518 0.00011 0.00000 0.00857 0.00833 2.09351 A18 2.01310 -0.00064 0.00000 -0.00064 -0.00099 2.01211 D1 2.96461 -0.00018 0.00000 -0.01619 -0.01621 2.94839 D2 -0.62965 -0.00001 0.00000 0.01907 0.01907 -0.61058 D3 -0.00646 0.00007 0.00000 -0.01149 -0.01152 -0.01798 D4 2.68247 0.00024 0.00000 0.02377 0.02377 2.70624 D5 0.02230 -0.00038 0.00000 -0.02143 -0.02143 0.00088 D6 -2.96665 0.00004 0.00000 -0.00143 -0.00154 -2.96819 D7 2.99412 -0.00055 0.00000 -0.02506 -0.02502 2.96911 D8 0.00517 -0.00014 0.00000 -0.00506 -0.00513 0.00005 D9 -2.92352 0.00001 0.00000 -0.01656 -0.01654 -2.94007 D10 0.06519 -0.00061 0.00000 -0.03802 -0.03810 0.02709 D11 0.62309 -0.00076 0.00000 -0.02106 -0.02105 0.60204 D12 -2.67139 -0.00138 0.00000 -0.04252 -0.04260 -2.71399 D13 0.04110 -0.00001 0.00000 -0.03327 -0.03334 0.00776 D14 2.69178 -0.00035 0.00000 0.00771 0.00789 2.69966 D15 -2.66240 0.00023 0.00000 -0.03520 -0.03535 -2.69775 D16 -0.01172 -0.00011 0.00000 0.00579 0.00588 -0.00584 Item Value Threshold Converged? Maximum Force 0.014087 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.079417 0.001800 NO RMS Displacement 0.025951 0.001200 NO Predicted change in Energy=-5.055357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259562 -0.698198 -0.259911 2 6 0 0.371310 -1.413105 0.520502 3 6 0 0.378092 1.418108 0.524000 4 6 0 1.262460 0.699044 -0.258469 5 1 0 0.265220 2.500824 0.372629 6 1 0 0.259945 -2.496405 0.371729 7 6 0 -1.454321 0.688927 -0.274221 8 6 0 -1.451247 -0.693992 -0.276237 9 1 0 -2.010428 1.237155 0.500598 10 1 0 -2.011593 -1.245408 0.493610 11 1 0 -1.279396 -1.241264 -1.214507 12 1 0 -1.279672 1.241384 -1.208664 13 1 0 0.061066 1.053119 1.512571 14 1 0 0.062986 -1.049299 1.512392 15 1 0 1.864064 -1.224178 -1.016615 16 1 0 1.869514 1.223253 -1.014625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381712 0.000000 3 C 2.422862 2.831223 0.000000 4 C 1.397246 2.421181 1.382541 0.000000 5 H 3.409188 3.918158 1.099057 2.153877 0.000000 6 H 2.152150 1.099125 3.919255 3.407797 4.997232 7 C 3.047865 2.895350 2.127581 2.716846 2.580350 8 C 2.710861 2.115096 2.906515 3.050421 3.684309 9 H 3.875151 3.563278 2.395479 3.402579 2.606110 10 H 3.401130 2.388948 3.578524 3.881487 4.385518 11 H 2.766312 2.400962 3.583564 3.337639 4.348339 12 H 3.333140 3.572404 2.404483 2.767569 2.544281 13 H 2.764995 2.676325 1.100452 2.169170 1.853913 14 H 2.167054 1.100575 2.676622 2.762497 3.734077 15 H 1.102125 2.150985 3.400483 2.153020 4.285083 16 H 2.152582 3.398766 2.151668 1.102307 2.475968 6 7 8 9 10 6 H 0.000000 7 C 3.674548 0.000000 8 C 2.568411 1.382924 0.000000 9 H 4.371575 1.100070 2.155338 0.000000 10 H 2.596100 2.154476 1.100323 2.482573 0.000000 11 H 2.541869 2.154152 1.099722 3.101379 1.858438 12 H 4.340407 1.099497 2.155119 1.858924 3.101222 13 H 3.733657 2.371005 2.922212 2.312801 3.258439 14 H 1.853111 2.918157 2.370304 3.248176 2.319538 15 H 2.473713 3.901641 3.438102 4.834437 4.159561 16 H 4.283520 3.446967 3.904932 4.165338 4.840666 11 12 13 14 15 11 H 0.000000 12 H 2.482654 0.000000 13 H 3.807622 3.039431 0.000000 14 H 3.045459 3.801856 2.102419 0.000000 15 H 3.149729 3.999870 3.851450 3.109717 0.000000 16 H 4.003677 3.155210 3.112258 3.848877 2.447438 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 -1.232615 0.736791 -0.285439 2 6 0 -0.337689 1.423121 0.512800 3 6 0 -0.430873 -1.406568 0.510476 4 6 0 -1.278149 -0.659712 -0.286862 5 1 0 -0.348267 -2.492005 0.359053 6 1 0 -0.190584 2.502730 0.368303 7 6 0 1.437498 -0.732516 -0.252050 8 6 0 1.476637 0.649854 -0.251341 9 1 0 1.962075 -1.298582 0.531876 10 1 0 2.039079 1.182795 0.529904 11 1 0 1.339090 1.203470 -1.191543 12 1 0 1.263546 -1.278035 -1.190689 13 1 0 -0.121361 -1.052854 1.505506 14 1 0 -0.059161 1.048641 1.509520 15 1 0 -1.806574 1.282071 -1.052198 16 1 0 -1.886694 -1.164053 -1.055233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742666 3.8531473 2.4501405 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 124.9552873399 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= 0.695D+00 DiagD=T ESCF= 9.527218 Diff= 0.519D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.580678 Diff=-0.595D+01 RMSDP= 0.711D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.106801 Diff=-0.474D+00 RMSDP= 0.367D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.020341 Diff=-0.865D-01 RMSDP= 0.672D-03. It= 5 PL= 0.644D-03 DiagD=F ESCF= 3.039153 Diff= 0.188D-01 RMSDP= 0.365D-03. It= 6 PL= 0.289D-03 DiagD=F ESCF= 3.038339 Diff=-0.814D-03 RMSDP= 0.393D-03. It= 7 PL= 0.828D-04 DiagD=F ESCF= 3.037702 Diff=-0.637D-03 RMSDP= 0.849D-04. It= 8 PL= 0.471D-04 DiagD=F ESCF= 3.037918 Diff= 0.215D-03 RMSDP= 0.639D-04. 3-point extrapolation. It= 9 PL= 0.303D-04 DiagD=F ESCF= 3.037897 Diff=-0.203D-04 RMSDP= 0.134D-03. It= 10 PL= 0.106D-03 DiagD=F ESCF= 3.037882 Diff=-0.151D-04 RMSDP= 0.781D-04. It= 11 PL= 0.366D-04 DiagD=F ESCF= 3.037911 Diff= 0.283D-04 RMSDP= 0.588D-04. It= 12 PL= 0.251D-04 DiagD=F ESCF= 3.037893 Diff=-0.171D-04 RMSDP= 0.136D-03. It= 13 PL= 0.534D-05 DiagD=F ESCF= 3.037837 Diff=-0.567D-04 RMSDP= 0.113D-04. 4-point extrapolation. It= 14 PL= 0.396D-05 DiagD=F ESCF= 3.037872 Diff= 0.347D-04 RMSDP= 0.852D-05. It= 15 PL= 0.445D-05 DiagD=F ESCF= 3.037873 Diff= 0.115D-05 RMSDP= 0.452D-04. It= 16 PL= 0.323D-05 DiagD=F ESCF= 3.037865 Diff=-0.733D-05 RMSDP= 0.599D-05. It= 17 PL= 0.214D-05 DiagD=F ESCF= 3.037871 Diff= 0.558D-05 RMSDP= 0.452D-05. 3-point extrapolation. It= 18 PL= 0.153D-05 DiagD=F ESCF= 3.037871 Diff=-0.101D-06 RMSDP= 0.108D-04. It= 19 PL= 0.580D-05 DiagD=F ESCF= 3.037871 Diff=-0.535D-07 RMSDP= 0.530D-05. It= 20 PL= 0.177D-05 DiagD=F ESCF= 3.037871 Diff= 0.105D-06 RMSDP= 0.401D-05. It= 21 PL= 0.127D-05 DiagD=F ESCF= 3.037871 Diff=-0.794D-07 RMSDP= 0.110D-04. It= 22 PL= 0.453D-06 DiagD=F ESCF= 3.037870 Diff=-0.349D-06 RMSDP= 0.381D-06. It= 23 PL= 0.275D-06 DiagD=F ESCF= 3.037871 Diff= 0.244D-06 RMSDP= 0.283D-06. It= 24 PL= 0.173D-06 DiagD=F ESCF= 3.037871 Diff=-0.379D-09 RMSDP= 0.538D-06. It= 25 PL= 0.370D-07 DiagD=F ESCF= 3.037871 Diff=-0.961D-09 RMSDP= 0.799D-07. Energy= 0.111641877732 NIter= 26. Dipole moment= 0.212939 -0.005122 0.049877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366429 -0.000196313 0.000064758 2 6 0.000206288 -0.000481565 0.000065074 3 6 0.000435192 -0.000854131 -0.001211817 4 6 -0.000458722 0.001359962 0.000775788 5 1 0.000283820 -0.000190685 0.000281357 6 1 0.000087219 0.000023083 0.000209497 7 6 0.000156875 -0.000481908 0.000030227 8 6 -0.000457166 0.000767234 -0.000155477 9 1 0.000038163 0.000016046 -0.000070518 10 1 0.000096415 -0.000044593 0.000010524 11 1 0.000056270 -0.000048794 0.000048532 12 1 -0.000051296 0.000004307 0.000051899 13 1 0.000052531 -0.000037431 -0.000038214 14 1 -0.000287952 0.000125123 -0.000002207 15 1 -0.000215261 0.000271513 -0.000082428 16 1 -0.000308803 -0.000231848 0.000023005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359962 RMS 0.000388496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001612870 RMS 0.000263926 Search for a saddle point. Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 Eigenvalues --- -0.08665 0.00649 0.01452 0.01664 0.01800 Eigenvalues --- 0.02146 0.02250 0.02278 0.02319 0.02390 Eigenvalues --- 0.02424 0.02494 0.02760 0.03028 0.10363 Eigenvalues --- 0.12698 0.14569 0.15021 0.15115 0.15539 Eigenvalues --- 0.15810 0.15921 0.16006 0.16012 0.16301 Eigenvalues --- 0.19138 0.22380 0.24472 0.31518 0.31880 Eigenvalues --- 0.32131 0.33105 0.33437 0.33447 0.33574 Eigenvalues --- 0.34090 0.35944 0.37341 0.40999 0.43502 Eigenvalues --- 0.48488 0.677641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14801 0.11619 -0.00187 -0.02588 0.45045 R6 R7 R8 R9 R10 1 0.10859 0.10650 -0.02026 -0.13835 -0.02483 R11 R12 R13 R14 R15 1 0.41770 0.08672 0.09520 -0.01338 -0.00253 R16 R17 R18 R19 R20 1 0.17774 0.19110 -0.17293 -0.01553 -0.01689 R21 R22 R23 R24 A1 1 0.05233 -0.02416 -0.02560 0.06744 0.02215 A2 A3 A4 A5 A6 1 0.02102 -0.04769 0.05886 0.06167 -0.01408 A7 A8 A9 A10 A11 1 0.05529 0.05484 -0.01285 0.02484 -0.04740 A12 A13 A14 A15 A16 1 0.01975 0.06553 0.06847 -0.01437 0.07233 A17 A18 D1 D2 D3 1 0.07291 -0.01388 -0.13637 0.15715 -0.10141 D4 D5 D6 D7 D8 1 0.19211 0.00407 0.02097 -0.02389 -0.00699 D9 D10 D11 D12 D13 1 0.11564 0.09205 -0.16582 -0.18941 -0.01308 D14 D15 D16 1 0.31421 -0.32189 0.00540 RFO step: Lambda0=2.215128256D-06 Lambda=-4.01272216D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00759730 RMS(Int)= 0.00003719 Iteration 2 RMS(Cart)= 0.00003139 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 0.00036 0.00000 0.00244 0.00245 2.61350 R2 2.64041 0.00012 0.00000 -0.00026 -0.00025 2.64016 R3 2.08271 -0.00019 0.00000 -0.00057 -0.00057 2.08214 R4 2.07704 -0.00013 0.00000 -0.00060 -0.00059 2.07645 R5 3.99695 0.00016 0.00000 0.01353 0.01353 4.01048 R6 4.51446 0.00002 0.00000 0.00643 0.00643 4.52089 R7 4.53716 0.00001 0.00000 0.00339 0.00340 4.54056 R8 2.07978 0.00014 0.00000 0.00055 0.00056 2.08034 R9 2.61262 -0.00161 0.00000 -0.00228 -0.00228 2.61035 R10 2.07692 -0.00019 0.00000 -0.00087 -0.00087 2.07605 R11 4.02055 -0.00001 0.00000 -0.02447 -0.02447 3.99607 R12 4.52680 -0.00002 0.00000 -0.01318 -0.01318 4.51362 R13 4.54382 0.00005 0.00000 -0.00755 -0.00755 4.53626 R14 2.07955 -0.00004 0.00000 0.00020 0.00020 2.07975 R15 2.08306 -0.00030 0.00000 -0.00116 -0.00116 2.08190 R16 4.87616 -0.00011 0.00000 -0.01189 -0.01190 4.86426 R17 4.85359 0.00012 0.00000 0.02366 0.02366 4.87725 R18 2.61335 -0.00054 0.00000 -0.00002 -0.00002 2.61332 R19 2.07883 -0.00005 0.00000 0.00015 0.00015 2.07898 R20 2.07775 -0.00007 0.00000 0.00010 0.00010 2.07785 R21 4.48055 0.00002 0.00000 -0.01006 -0.01005 4.47050 R22 2.07931 -0.00003 0.00000 -0.00037 -0.00037 2.07894 R23 2.07817 -0.00001 0.00000 -0.00034 -0.00035 2.07782 R24 4.47923 -0.00004 0.00000 -0.00240 -0.00241 4.47681 A1 2.11549 -0.00002 0.00000 0.00026 0.00027 2.11576 A2 2.08687 0.00018 0.00000 0.00054 0.00053 2.08741 A3 2.06782 -0.00017 0.00000 -0.00153 -0.00154 2.06628 A4 2.09283 0.00015 0.00000 0.00157 0.00156 2.09439 A5 2.11543 0.00002 0.00000 0.00115 0.00114 2.11657 A6 2.00359 -0.00011 0.00000 -0.00040 -0.00041 2.00318 A7 2.09453 -0.00003 0.00000 -0.00153 -0.00158 2.09295 A8 2.11788 -0.00012 0.00000 -0.00281 -0.00286 2.11502 A9 2.00521 0.00001 0.00000 -0.00189 -0.00194 2.00327 A10 2.11690 -0.00025 0.00000 -0.00230 -0.00230 2.11460 A11 2.06689 0.00006 0.00000 0.00055 0.00053 2.06742 A12 2.08653 0.00019 0.00000 0.00066 0.00065 2.08718 A13 2.09498 0.00003 0.00000 -0.00169 -0.00171 2.09327 A14 2.09540 0.00005 0.00000 -0.00202 -0.00205 2.09335 A15 2.01362 -0.00007 0.00000 -0.00131 -0.00134 2.01228 A16 2.09322 0.00008 0.00000 0.00093 0.00092 2.09415 A17 2.09351 0.00007 0.00000 0.00119 0.00119 2.09470 A18 2.01211 -0.00007 0.00000 0.00115 0.00114 2.01325 D1 2.94839 0.00004 0.00000 0.00253 0.00253 2.95092 D2 -0.61058 0.00020 0.00000 0.00891 0.00890 -0.60168 D3 -0.01798 0.00012 0.00000 0.00755 0.00755 -0.01042 D4 2.70624 0.00028 0.00000 0.01393 0.01392 2.72016 D5 0.00088 0.00002 0.00000 -0.00306 -0.00307 -0.00219 D6 -2.96819 0.00003 0.00000 0.00412 0.00410 -2.96408 D7 2.96911 -0.00002 0.00000 -0.00783 -0.00783 2.96128 D8 0.00005 -0.00002 0.00000 -0.00065 -0.00066 -0.00061 D9 -2.94007 -0.00039 0.00000 -0.01542 -0.01542 -2.95548 D10 0.02709 -0.00041 0.00000 -0.02269 -0.02269 0.00440 D11 0.60204 0.00000 0.00000 0.00321 0.00319 0.60523 D12 -2.71399 -0.00002 0.00000 -0.00406 -0.00408 -2.71807 D13 0.00776 -0.00011 0.00000 -0.01462 -0.01462 -0.00686 D14 2.69966 0.00008 0.00000 -0.00608 -0.00607 2.69360 D15 -2.69775 -0.00011 0.00000 -0.00120 -0.00121 -2.69896 D16 -0.00584 0.00008 0.00000 0.00734 0.00734 0.00150 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.018821 0.001800 NO RMS Displacement 0.007596 0.001200 NO Predicted change in Energy=-1.899250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260856 -0.698077 -0.259966 2 6 0 0.375515 -1.416551 0.522769 3 6 0 0.371713 1.412182 0.523142 4 6 0 1.259603 0.699033 -0.258625 5 1 0 0.265785 2.496494 0.381840 6 1 0 0.267917 -2.500321 0.376998 7 6 0 -1.448997 0.693311 -0.276798 8 6 0 -1.451726 -0.689597 -0.275159 9 1 0 -2.010685 1.244330 0.492102 10 1 0 -2.009996 -1.237405 0.498479 11 1 0 -1.279153 -1.241106 -1.210594 12 1 0 -1.275524 1.240642 -1.214534 13 1 0 0.059311 1.043160 1.511804 14 1 0 0.060678 -1.050666 1.512172 15 1 0 1.862218 -1.220677 -1.021061 16 1 0 1.860049 1.225213 -1.017787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383007 0.000000 3 C 2.420129 2.828735 0.000000 4 C 1.397111 2.422371 1.381335 0.000000 5 H 3.406958 3.917119 1.098599 2.151449 0.000000 6 H 2.154005 1.098810 3.916606 3.409299 4.996817 7 C 3.046235 2.901667 2.114631 2.708667 2.574053 8 C 2.712638 2.122254 2.894769 3.046288 3.678677 9 H 3.878342 3.574238 2.388506 3.399371 2.600459 10 H 3.400674 2.392351 3.562788 3.874697 4.374333 11 H 2.765903 2.402760 3.573672 3.334017 4.346531 12 H 3.332124 3.578383 2.400486 2.762964 2.549747 13 H 2.759490 2.669897 1.100557 2.166458 1.852466 14 H 2.169152 1.100869 2.672179 2.763076 3.728547 15 H 1.101822 2.152223 3.396779 2.151683 4.281832 16 H 2.152293 3.399422 2.150480 1.101693 2.473214 6 7 8 9 10 6 H 0.000000 7 C 3.684362 0.000000 8 C 2.580930 1.382911 0.000000 9 H 4.384939 1.100147 2.154344 0.000000 10 H 2.607412 2.154864 1.100125 2.481744 0.000000 11 H 2.549411 2.154714 1.099537 3.100275 1.858783 12 H 4.348561 1.099552 2.153902 1.858247 3.100739 13 H 3.726601 2.365689 2.911858 2.316278 3.241887 14 H 1.852854 2.919073 2.369027 3.255471 2.313035 15 H 2.476662 3.896334 3.438116 4.833767 4.159726 16 H 4.284846 3.432459 3.896902 4.154842 4.831231 11 12 13 14 15 11 H 0.000000 12 H 2.481753 0.000000 13 H 3.797474 3.041990 0.000000 14 H 3.040538 3.804005 2.093826 0.000000 15 H 3.147150 3.992611 3.845885 3.113153 0.000000 16 H 3.996810 3.141777 3.110407 3.849422 2.445892 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 1.265799 -0.679302 -0.287585 2 6 0 0.406043 -1.411071 0.511190 3 6 0 0.360472 1.417296 0.513464 4 6 0 1.243937 0.717636 -0.285317 5 1 0 0.235902 2.499976 0.374879 6 1 0 0.311739 -2.496259 0.366766 7 6 0 -1.464145 0.671892 -0.252573 8 6 0 -1.446419 -0.710905 -0.251778 9 1 0 -2.019351 1.214266 0.527106 10 1 0 -1.981889 -1.267190 0.531864 11 1 0 -1.283342 -1.259459 -1.190648 12 1 0 -1.316440 1.222073 -1.193050 13 1 0 0.072201 1.043333 1.507585 14 1 0 0.104498 -1.050244 1.506573 15 1 0 1.860394 -1.192677 -1.060188 16 1 0 1.822165 1.252911 -1.055292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765092 3.8602611 2.4549686 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 125.0169430374 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= 0.730D+00 DiagD=T ESCF= 100.620661 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.927229 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.245D-01 DiagD=F ESCF= 5.998727 Diff=-0.139D+02 RMSDP= 0.425D-01. It= 4 PL= 0.619D-02 DiagD=F ESCF= -0.987816 Diff=-0.699D+01 RMSDP= 0.722D-02. It= 5 PL= 0.512D-02 DiagD=F ESCF= 3.115583 Diff= 0.410D+01 RMSDP= 0.339D-02. It= 6 PL= 0.179D-02 DiagD=F ESCF= 3.050327 Diff=-0.653D-01 RMSDP= 0.176D-02. It= 7 PL= 0.507D-03 DiagD=F ESCF= 3.036754 Diff=-0.136D-01 RMSDP= 0.551D-03. It= 8 PL= 0.182D-03 DiagD=F ESCF= 3.039108 Diff= 0.235D-02 RMSDP= 0.372D-03. It= 9 PL= 0.118D-03 DiagD=F ESCF= 3.038464 Diff=-0.644D-03 RMSDP= 0.665D-03. It= 10 PL= 0.680D-04 DiagD=F ESCF= 3.037062 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037738 Diff= 0.676D-03 RMSDP= 0.714D-04. It= 12 PL= 0.185D-04 DiagD=F ESCF= 3.037713 Diff=-0.246D-04 RMSDP= 0.117D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037668 Diff=-0.455D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.587D-05 DiagD=F ESCF= 3.037687 Diff= 0.189D-04 RMSDP= 0.159D-04. It= 15 PL= 0.631D-05 DiagD=F ESCF= 3.037687 Diff= 0.714D-06 RMSDP= 0.610D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.037675 Diff=-0.128D-04 RMSDP= 0.337D-05. It= 17 PL= 0.572D-05 DiagD=F ESCF= 3.037684 Diff= 0.966D-05 RMSDP= 0.550D-05. It= 18 PL= 0.198D-05 DiagD=F ESCF= 3.037684 Diff=-0.132D-06 RMSDP= 0.671D-05. It= 19 PL= 0.919D-06 DiagD=F ESCF= 3.037684 Diff=-0.156D-06 RMSDP= 0.224D-05. It= 20 PL= 0.566D-06 DiagD=F ESCF= 3.037684 Diff= 0.345D-07 RMSDP= 0.144D-05. 3-point extrapolation. It= 21 PL= 0.381D-06 DiagD=F ESCF= 3.037684 Diff=-0.975D-08 RMSDP= 0.310D-05. It= 22 PL= 0.150D-05 DiagD=F ESCF= 3.037684 Diff=-0.792D-08 RMSDP= 0.156D-05. It= 23 PL= 0.559D-06 DiagD=F ESCF= 3.037684 Diff= 0.152D-07 RMSDP= 0.137D-05. It= 24 PL= 0.366D-06 DiagD=F ESCF= 3.037684 Diff=-0.861D-08 RMSDP= 0.309D-05. It= 25 PL= 0.282D-06 DiagD=F ESCF= 3.037684 Diff=-0.281D-07 RMSDP= 0.360D-06. It= 26 PL= 0.144D-06 DiagD=F ESCF= 3.037684 Diff= 0.177D-07 RMSDP= 0.147D-06. It= 27 PL= 0.567D-07 DiagD=F ESCF= 3.037684 Diff=-0.978D-10 RMSDP= 0.161D-06. It= 28 PL= 0.299D-07 DiagD=F ESCF= 3.037684 Diff=-0.106D-09 RMSDP= 0.594D-07. Energy= 0.111635021910 NIter= 29. Dipole moment= -0.215477 -0.002732 0.049357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735310 -0.000966121 0.000581329 2 6 0.000470106 0.001024357 -0.000773498 3 6 -0.000423360 0.000419412 0.000622432 4 6 0.000383889 -0.000551176 -0.000598472 5 1 -0.000221812 0.000250245 -0.000003735 6 1 -0.000017568 0.000071975 -0.000028310 7 6 -0.000059550 0.000172093 -0.000068271 8 6 0.000389312 -0.000442722 0.000170593 9 1 -0.000030506 0.000108861 0.000062808 10 1 -0.000069447 -0.000050346 -0.000080378 11 1 -0.000057854 -0.000044136 0.000011411 12 1 -0.000032779 0.000119848 -0.000086037 13 1 -0.000045224 0.000054034 0.000281899 14 1 0.000181433 -0.000072600 -0.000104203 15 1 0.000061808 -0.000037015 0.000070840 16 1 0.000206862 -0.000056708 -0.000058408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024357 RMS 0.000354055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001455971 RMS 0.000283616 Search for a saddle point. Step number 17 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.08569 0.00672 0.01520 0.01602 0.01815 Eigenvalues --- 0.02197 0.02256 0.02271 0.02311 0.02379 Eigenvalues --- 0.02416 0.02483 0.02708 0.03081 0.10292 Eigenvalues --- 0.12707 0.14492 0.14838 0.15089 0.15541 Eigenvalues --- 0.15797 0.15921 0.16007 0.16012 0.16310 Eigenvalues --- 0.19187 0.22392 0.24403 0.31515 0.31893 Eigenvalues --- 0.32157 0.33088 0.33437 0.33449 0.33575 Eigenvalues --- 0.34140 0.35959 0.37349 0.41025 0.44039 Eigenvalues --- 0.48914 0.689531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14217 0.11388 -0.00024 -0.02432 0.43875 R6 R7 R8 R9 R10 1 0.10322 0.10072 -0.01956 -0.13414 -0.02425 R11 R12 R13 R14 R15 1 0.43079 0.09512 0.10319 -0.01387 -0.00053 R16 R17 R18 R19 R20 1 0.18901 0.17697 -0.16963 -0.01559 -0.01705 R21 R22 R23 R24 A1 1 0.06218 -0.02331 -0.02468 0.06930 0.02105 A2 A3 A4 A5 A6 1 0.01883 -0.04449 0.05679 0.06018 -0.01326 A7 A8 A9 A10 A11 1 0.05600 0.05710 -0.00800 0.02472 -0.04449 A12 A13 A14 A15 A16 1 0.01695 0.06634 0.06969 -0.01039 0.06980 A17 A18 D1 D2 D3 1 0.07015 -0.01291 -0.13580 0.15586 -0.10129 D4 D5 D6 D7 D8 1 0.19037 0.00612 0.02247 -0.02172 -0.00537 D9 D10 D11 D12 D13 1 0.11899 0.09625 -0.17083 -0.19357 -0.00766 D14 D15 D16 1 0.31631 -0.32154 0.00243 RFO step: Lambda0=2.742154830D-07 Lambda=-1.29952588D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258509 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00146 0.00000 -0.00314 -0.00314 2.61036 R2 2.64016 0.00013 0.00000 0.00035 0.00035 2.64051 R3 2.08214 0.00000 0.00000 -0.00008 -0.00008 2.08207 R4 2.07645 0.00004 0.00000 -0.00001 -0.00001 2.07644 R5 4.01048 -0.00005 0.00000 -0.00388 -0.00388 4.00660 R6 4.52089 -0.00003 0.00000 -0.00231 -0.00230 4.51858 R7 4.54056 0.00003 0.00000 -0.00042 -0.00042 4.54014 R8 2.08034 -0.00016 0.00000 -0.00050 -0.00050 2.07984 R9 2.61035 0.00133 0.00000 0.00184 0.00184 2.61218 R10 2.07605 0.00028 0.00000 0.00059 0.00059 2.07664 R11 3.99607 -0.00008 0.00000 0.00609 0.00609 4.00216 R12 4.51362 0.00005 0.00000 0.00235 0.00235 4.51598 R13 4.53626 0.00001 0.00000 0.00154 0.00154 4.53780 R14 2.07975 0.00020 0.00000 0.00030 0.00030 2.08005 R15 2.08190 0.00013 0.00000 0.00027 0.00027 2.08216 R16 4.86426 -0.00001 0.00000 0.00351 0.00351 4.86776 R17 4.87725 -0.00018 0.00000 -0.00481 -0.00481 4.87244 R18 2.61332 0.00039 0.00000 0.00026 0.00026 2.61359 R19 2.07898 0.00009 0.00000 0.00012 0.00012 2.07909 R20 2.07785 0.00012 0.00000 0.00015 0.00015 2.07800 R21 4.47050 0.00011 0.00000 0.00302 0.00302 4.47352 R22 2.07894 0.00002 0.00000 0.00007 0.00007 2.07901 R23 2.07782 -0.00001 0.00000 0.00003 0.00003 2.07785 R24 4.47681 -0.00003 0.00000 -0.00106 -0.00106 4.47576 A1 2.11576 -0.00018 0.00000 -0.00060 -0.00060 2.11515 A2 2.08741 0.00006 0.00000 0.00024 0.00024 2.08765 A3 2.06628 0.00013 0.00000 0.00040 0.00040 2.06668 A4 2.09439 -0.00007 0.00000 -0.00039 -0.00039 2.09400 A5 2.11657 -0.00008 0.00000 -0.00054 -0.00054 2.11603 A6 2.00318 0.00006 0.00000 -0.00007 -0.00007 2.00311 A7 2.09295 0.00016 0.00000 0.00106 0.00105 2.09400 A8 2.11502 0.00009 0.00000 0.00101 0.00101 2.11603 A9 2.00327 -0.00018 0.00000 -0.00041 -0.00042 2.00285 A10 2.11460 0.00011 0.00000 0.00085 0.00085 2.11545 A11 2.06742 -0.00021 0.00000 -0.00110 -0.00110 2.06632 A12 2.08718 0.00010 0.00000 0.00058 0.00057 2.08775 A13 2.09327 0.00007 0.00000 0.00079 0.00079 2.09405 A14 2.09335 0.00006 0.00000 0.00087 0.00087 2.09422 A15 2.01228 -0.00010 0.00000 -0.00012 -0.00012 2.01217 A16 2.09415 0.00002 0.00000 -0.00002 -0.00002 2.09413 A17 2.09470 0.00004 0.00000 -0.00004 -0.00004 2.09466 A18 2.01325 -0.00009 0.00000 -0.00080 -0.00080 2.01245 D1 2.95092 0.00012 0.00000 0.00084 0.00084 2.95176 D2 -0.60168 -0.00013 0.00000 -0.00203 -0.00203 -0.60370 D3 -0.01042 0.00007 0.00000 0.00053 0.00053 -0.00989 D4 2.72016 -0.00017 0.00000 -0.00233 -0.00233 2.71783 D5 -0.00219 0.00003 0.00000 0.00192 0.00192 -0.00027 D6 -2.96408 -0.00005 0.00000 -0.00020 -0.00020 -2.96429 D7 2.96128 0.00007 0.00000 0.00221 0.00221 2.96348 D8 -0.00061 -0.00001 0.00000 0.00008 0.00009 -0.00053 D9 -2.95548 0.00011 0.00000 0.00316 0.00316 -2.95232 D10 0.00440 0.00015 0.00000 0.00514 0.00514 0.00954 D11 0.60523 -0.00004 0.00000 -0.00132 -0.00132 0.60391 D12 -2.71807 0.00001 0.00000 0.00066 0.00066 -2.71741 D13 -0.00686 0.00012 0.00000 0.00480 0.00480 -0.00206 D14 2.69360 0.00001 0.00000 0.00240 0.00241 2.69600 D15 -2.69896 0.00007 0.00000 0.00094 0.00094 -2.69802 D16 0.00150 -0.00004 0.00000 -0.00146 -0.00146 0.00004 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.006313 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-6.360637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260450 -0.698956 -0.259617 2 6 0 0.374624 -1.415010 0.521851 3 6 0 0.373112 1.413845 0.523592 4 6 0 1.260036 0.698342 -0.258839 5 1 0 0.265400 2.498010 0.380114 6 1 0 0.266901 -2.498892 0.377060 7 6 0 -1.450518 0.692259 -0.275779 8 6 0 -1.451261 -0.690791 -0.276206 9 1 0 -2.010294 1.242101 0.495443 10 1 0 -2.009993 -1.240557 0.495763 11 1 0 -1.278650 -1.240620 -1.212639 12 1 0 -1.277296 1.242108 -1.212183 13 1 0 0.059513 1.046400 1.512639 14 1 0 0.061045 -1.048533 1.511137 15 1 0 1.862336 -1.222594 -1.019524 16 1 0 1.862160 1.222856 -1.018029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381345 0.000000 3 C 2.421717 2.828856 0.000000 4 C 1.397298 2.420679 1.382308 0.000000 5 H 3.408809 3.917110 1.098910 2.153223 0.000000 6 H 2.152270 1.098804 3.916921 3.407784 4.996904 7 C 3.047144 2.899644 2.117854 2.710613 2.575909 8 C 2.711774 2.120199 2.897845 3.046493 3.680507 9 H 3.877575 3.570542 2.389752 3.399952 2.601806 10 H 3.399960 2.391132 3.567326 3.875802 4.378091 11 H 2.765624 2.402536 3.576171 3.333802 4.347219 12 H 3.333957 3.577148 2.401303 2.764526 2.548061 13 H 2.762139 2.671984 1.100715 2.168071 1.852613 14 H 2.167106 1.100602 2.671318 2.760791 3.728129 15 H 1.101781 2.150849 3.398501 2.152069 4.283934 16 H 2.151884 3.397400 2.151821 1.101834 2.475977 6 7 8 9 10 6 H 0.000000 7 C 3.682278 0.000000 8 C 2.578385 1.383050 0.000000 9 H 4.381171 1.100209 2.155001 0.000000 10 H 2.604178 2.155010 1.100164 2.482658 0.000000 11 H 2.549337 2.154824 1.099552 3.101089 1.858360 12 H 4.348025 1.099632 2.154626 1.858298 3.101217 13 H 3.728492 2.367287 2.915517 2.314539 3.247625 14 H 1.852579 2.916890 2.368469 3.251013 2.314531 15 H 2.474833 3.898053 3.437334 4.833954 4.158287 16 H 4.282818 3.436029 3.897576 4.157748 4.832550 11 12 13 14 15 11 H 0.000000 12 H 2.482729 0.000000 13 H 3.801090 3.041384 0.000000 14 H 3.041486 3.801929 2.094935 0.000000 15 H 3.146969 3.996144 3.848423 3.111141 0.000000 16 H 3.996407 3.145513 3.112065 3.847064 2.445450 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 1.260844 -0.688957 -0.286470 2 6 0 0.395691 -1.411589 0.511919 3 6 0 0.371487 1.417163 0.512290 4 6 0 1.249220 0.708293 -0.286374 5 1 0 0.252383 2.500336 0.370333 6 1 0 0.293968 -2.496394 0.369721 7 6 0 -1.461035 0.680454 -0.252189 8 6 0 -1.450676 -0.702557 -0.251919 9 1 0 -2.010570 1.226285 0.529181 10 1 0 -1.990318 -1.256290 0.530722 11 1 0 -1.291340 -1.251589 -1.191169 12 1 0 -1.309923 1.231070 -1.191965 13 1 0 0.079554 1.047853 1.507257 14 1 0 0.097886 -1.047002 1.506762 15 1 0 1.852483 -1.208240 -1.057334 16 1 0 1.832689 1.237131 -1.057044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763192 3.8590966 2.4541573 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 125.0079124532 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= 8.790263 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427869 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071004 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025979 Diff=-0.450D-01 RMSDP= 0.253D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037756 Diff= 0.118D-01 RMSDP= 0.140D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.037641 Diff=-0.115D-03 RMSDP= 0.164D-03. It= 7 PL= 0.607D-04 DiagD=F ESCF= 3.037535 Diff=-0.106D-03 RMSDP= 0.464D-04. It= 8 PL= 0.341D-04 DiagD=F ESCF= 3.037562 Diff= 0.276D-04 RMSDP= 0.351D-04. 3-point extrapolation. It= 9 PL= 0.205D-04 DiagD=F ESCF= 3.037556 Diff=-0.609D-05 RMSDP= 0.683D-04. It= 10 PL= 0.673D-04 DiagD=F ESCF= 3.037550 Diff=-0.568D-05 RMSDP= 0.442D-04. It= 11 PL= 0.251D-04 DiagD=F ESCF= 3.037561 Diff= 0.104D-04 RMSDP= 0.333D-04. It= 12 PL= 0.158D-04 DiagD=F ESCF= 3.037555 Diff=-0.549D-05 RMSDP= 0.717D-04. 3-point extrapolation. It= 13 PL= 0.278D-05 DiagD=F ESCF= 3.037539 Diff=-0.160D-04 RMSDP= 0.776D-05. It= 14 PL= 0.209D-05 DiagD=F ESCF= 3.037549 Diff= 0.101D-04 RMSDP= 0.569D-05. It= 15 PL= 0.140D-05 DiagD=F ESCF= 3.037548 Diff=-0.128D-05 RMSDP= 0.123D-04. It= 16 PL= 0.711D-06 DiagD=F ESCF= 3.037548 Diff=-0.474D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.458D-06 DiagD=F ESCF= 3.037548 Diff= 0.270D-06 RMSDP= 0.999D-06. It= 18 PL= 0.427D-06 DiagD=F ESCF= 3.037548 Diff= 0.161D-07 RMSDP= 0.687D-06. It= 19 PL= 0.213D-06 DiagD=F ESCF= 3.037548 Diff=-0.245D-07 RMSDP= 0.520D-06. It= 20 PL= 0.150D-06 DiagD=F ESCF= 3.037548 Diff=-0.134D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.037548 Diff=-0.769D-09 RMSDP= 0.111D-05. It= 22 PL= 0.495D-06 DiagD=F ESCF= 3.037548 Diff=-0.271D-09 RMSDP= 0.448D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037548 Diff= 0.573D-09 RMSDP= 0.338D-06. It= 24 PL= 0.109D-06 DiagD=F ESCF= 3.037548 Diff=-0.574D-09 RMSDP= 0.815D-06. It= 25 PL= 0.532D-07 DiagD=F ESCF= 3.037548 Diff=-0.200D-08 RMSDP= 0.585D-07. Energy= 0.111630014195 NIter= 26. Dipole moment= -0.214821 -0.001120 0.049653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231706 0.000208460 -0.000325391 2 6 -0.000308541 -0.000273315 0.000302279 3 6 0.000320385 -0.000282941 -0.000240563 4 6 -0.000196425 0.000436826 0.000159162 5 1 -0.000025207 -0.000036210 -0.000004935 6 1 -0.000096436 -0.000051757 0.000013920 7 6 -0.000021285 -0.000111933 -0.000058249 8 6 0.000052204 0.000096321 0.000054785 9 1 -0.000021849 0.000008328 -0.000007075 10 1 -0.000032866 -0.000020355 -0.000025486 11 1 -0.000004342 -0.000018481 -0.000010276 12 1 -0.000040105 0.000013772 -0.000012482 13 1 0.000059945 0.000013223 0.000055694 14 1 -0.000036938 -0.000014685 0.000122313 15 1 0.000097861 0.000025629 -0.000045228 16 1 0.000021893 0.000007117 0.000021532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436826 RMS 0.000147688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000709303 RMS 0.000121066 Search for a saddle point. Step number 18 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.08984 -0.01563 0.01502 0.01693 0.01829 Eigenvalues --- 0.02207 0.02246 0.02287 0.02306 0.02372 Eigenvalues --- 0.02412 0.02508 0.02723 0.03092 0.10380 Eigenvalues --- 0.12740 0.14021 0.14695 0.15094 0.15551 Eigenvalues --- 0.15799 0.15953 0.16006 0.16046 0.16312 Eigenvalues --- 0.19350 0.22454 0.24328 0.31518 0.31980 Eigenvalues --- 0.32193 0.33099 0.33437 0.33453 0.33586 Eigenvalues --- 0.34248 0.36049 0.37386 0.41261 0.46748 Eigenvalues --- 0.51775 0.695931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10806 0.11530 0.00255 -0.02178 0.40568 R6 R7 R8 R9 R10 1 0.08400 0.08568 -0.01404 -0.15509 -0.02732 R11 R12 R13 R14 R15 1 0.46150 0.10557 0.10671 -0.01607 -0.00040 R16 R17 R18 R19 R20 1 0.20013 0.13361 -0.17350 -0.01712 -0.01882 R21 R22 R23 R24 A1 1 0.06505 -0.02206 -0.02272 0.06693 0.02170 A2 A3 A4 A5 A6 1 0.02236 -0.04795 0.05899 0.06089 -0.01746 A7 A8 A9 A10 A11 1 0.05682 0.05829 -0.00303 0.01855 -0.03921 A12 A13 A14 A15 A16 1 0.01924 0.06855 0.07278 -0.00721 0.06878 A17 A18 D1 D2 D3 1 0.06729 -0.01434 -0.13894 0.14570 -0.10874 D4 D5 D6 D7 D8 1 0.17590 0.01123 0.01864 -0.01166 -0.00426 D9 D10 D11 D12 D13 1 0.13353 0.12020 -0.18107 -0.19440 0.02112 D14 D15 D16 1 0.32927 -0.31862 -0.01047 RFO step: Lambda0=1.046749175D-08 Lambda=-1.56366402D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.03564625 RMS(Int)= 0.00074670 Iteration 2 RMS(Cart)= 0.00059020 RMS(Int)= 0.00029389 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 0.00071 0.00000 0.03731 0.03736 2.64772 R2 2.64051 0.00014 0.00000 0.00196 0.00207 2.64258 R3 2.08207 0.00007 0.00000 0.00334 0.00334 2.08540 R4 2.07644 0.00008 0.00000 0.00502 0.00505 2.08149 R5 4.00660 -0.00005 0.00000 -0.12139 -0.12168 3.88491 R6 4.51858 0.00002 0.00000 -0.06504 -0.06487 4.45371 R7 4.54014 -0.00001 0.00000 -0.04430 -0.04414 4.49600 R8 2.07984 0.00010 0.00000 0.00680 0.00681 2.08664 R9 2.61218 -0.00047 0.00000 -0.02067 -0.02062 2.59157 R10 2.07664 -0.00001 0.00000 -0.00044 -0.00041 2.07623 R11 4.00216 0.00007 0.00000 0.10353 0.10325 4.10541 R12 4.51598 0.00002 0.00000 0.05066 0.05082 4.56680 R13 4.53780 0.00002 0.00000 0.02964 0.02981 4.56762 R14 2.08005 0.00001 0.00000 -0.00137 -0.00137 2.07868 R15 2.08216 0.00000 0.00000 0.00126 0.00126 2.08343 R16 4.86776 -0.00004 0.00000 0.07365 0.07359 4.94136 R17 4.87244 -0.00003 0.00000 -0.14440 -0.14444 4.72800 R18 2.61359 -0.00009 0.00000 0.00028 0.00017 2.61376 R19 2.07909 0.00000 0.00000 -0.00172 -0.00179 2.07730 R20 2.07800 0.00000 0.00000 -0.00187 -0.00194 2.07606 R21 4.47352 0.00003 0.00000 0.03163 0.03163 4.50515 R22 2.07901 0.00000 0.00000 0.00314 0.00305 2.08206 R23 2.07785 0.00002 0.00000 0.00417 0.00408 2.08193 R24 4.47576 0.00004 0.00000 -0.02435 -0.02435 4.45141 A1 2.11515 0.00001 0.00000 -0.00319 -0.00302 2.11213 A2 2.08765 0.00007 0.00000 0.00864 0.00855 2.09619 A3 2.06668 -0.00008 0.00000 -0.00414 -0.00424 2.06244 A4 2.09400 0.00007 0.00000 -0.00013 -0.00038 2.09362 A5 2.11603 0.00004 0.00000 -0.00500 -0.00524 2.11079 A6 2.00311 -0.00008 0.00000 -0.00945 -0.00971 1.99339 A7 2.09400 0.00001 0.00000 0.00728 0.00669 2.10069 A8 2.11603 -0.00002 0.00000 0.00792 0.00735 2.12338 A9 2.00285 0.00000 0.00000 0.00667 0.00607 2.00892 A10 2.11545 -0.00014 0.00000 -0.00682 -0.00670 2.10875 A11 2.06632 0.00007 0.00000 0.00357 0.00342 2.06974 A12 2.08775 0.00006 0.00000 0.00655 0.00640 2.09415 A13 2.09405 0.00000 0.00000 0.00831 0.00767 2.10172 A14 2.09422 0.00002 0.00000 0.01115 0.01052 2.10474 A15 2.01217 -0.00002 0.00000 0.00691 0.00610 2.01827 A16 2.09413 0.00003 0.00000 -0.00570 -0.00628 2.08785 A17 2.09466 -0.00001 0.00000 -0.01002 -0.01059 2.08406 A18 2.01245 -0.00003 0.00000 -0.01036 -0.01116 2.00129 D1 2.95176 -0.00003 0.00000 0.00609 0.00610 2.95786 D2 -0.60370 0.00002 0.00000 -0.03717 -0.03710 -0.64081 D3 -0.00989 -0.00005 0.00000 -0.00205 -0.00210 -0.01199 D4 2.71783 0.00001 0.00000 -0.04532 -0.04530 2.67253 D5 -0.00027 -0.00001 0.00000 0.02155 0.02156 0.02129 D6 -2.96429 -0.00002 0.00000 -0.00041 -0.00041 -2.96470 D7 2.96348 0.00002 0.00000 0.03089 0.03089 2.99437 D8 -0.00053 0.00001 0.00000 0.00892 0.00892 0.00839 D9 -2.95232 -0.00001 0.00000 0.03801 0.03803 -2.91429 D10 0.00954 0.00000 0.00000 0.05992 0.05998 0.06953 D11 0.60391 0.00004 0.00000 -0.02504 -0.02514 0.57877 D12 -2.71741 0.00004 0.00000 -0.00313 -0.00318 -2.72060 D13 -0.00206 0.00001 0.00000 0.10049 0.10045 0.09839 D14 2.69600 -0.00001 0.00000 0.03115 0.03167 2.72768 D15 -2.69802 0.00003 0.00000 0.03161 0.03108 -2.66695 D16 0.00004 0.00000 0.00000 -0.03773 -0.03770 -0.03766 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.101765 0.001800 NO RMS Displacement 0.035590 0.001200 NO Predicted change in Energy=-7.596570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251802 -0.685683 -0.264112 2 6 0 0.333895 -1.392614 0.523810 3 6 0 0.409062 1.429631 0.521194 4 6 0 1.272165 0.712559 -0.267221 5 1 0 0.278762 2.509008 0.362798 6 1 0 0.213049 -2.478797 0.386519 7 6 0 -1.466085 0.665873 -0.266340 8 6 0 -1.433289 -0.716809 -0.280359 9 1 0 -1.996807 1.201957 0.533237 10 1 0 -2.019523 -1.283048 0.461005 11 1 0 -1.264010 -1.244287 -1.232662 12 1 0 -1.290174 1.238684 -1.187141 13 1 0 0.081585 1.059284 1.503834 14 1 0 0.046583 -1.028042 1.525710 15 1 0 1.862110 -1.217258 -1.014290 16 1 0 1.888438 1.229508 -1.021199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401115 0.000000 3 C 2.408624 2.823246 0.000000 4 C 1.398394 2.436767 1.371399 0.000000 5 H 3.397922 3.905332 1.098691 2.147324 0.000000 6 H 2.172000 1.101475 3.915657 3.425472 4.988295 7 C 3.035394 2.846337 2.172490 2.738648 2.614852 8 C 2.685320 2.055807 2.940059 3.059861 3.708189 9 H 3.840886 3.487701 2.416647 3.400944 2.629762 10 H 3.403557 2.356804 3.641465 3.917648 4.435250 11 H 2.753077 2.379180 3.609018 3.345670 4.360374 12 H 3.319159 3.533933 2.417079 2.772840 2.545112 13 H 2.745897 2.652528 1.099991 2.162021 1.855409 14 H 2.184771 1.104203 2.679664 2.783226 3.730549 15 H 1.103547 2.175303 3.387489 2.151824 4.276497 16 H 2.155561 3.417481 2.146527 1.102502 2.478634 6 7 8 9 10 6 H 0.000000 7 C 3.624178 0.000000 8 C 2.501951 1.383142 0.000000 9 H 4.295688 1.099261 2.158970 0.000000 10 H 2.533721 2.152584 1.101779 2.486158 0.000000 11 H 2.515446 2.150191 1.101712 3.104754 1.854942 12 H 4.307639 1.098604 2.160252 1.860209 3.099591 13 H 3.712639 2.384024 2.938145 2.298288 3.314915 14 H 1.852068 2.892916 2.355584 3.183291 2.338251 15 H 2.504626 3.896472 3.413028 4.810268 4.153059 16 H 4.305824 3.484296 3.920569 4.184753 4.876681 11 12 13 14 15 11 H 0.000000 12 H 2.483526 0.000000 13 H 3.821711 3.025765 0.000000 14 H 3.061541 3.779488 2.087734 0.000000 15 H 3.133854 3.999803 3.833258 3.127866 0.000000 16 H 4.012767 3.182954 3.109580 3.869846 2.446917 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 -0.993239 1.021953 -0.281135 2 6 0 0.078633 1.430451 0.523442 3 6 0 -0.814851 -1.247624 0.505421 4 6 0 -1.419732 -0.309776 -0.291633 5 1 0 -1.002037 -2.318064 0.343432 6 1 0 0.512530 2.434479 0.393413 7 6 0 1.213159 -1.062401 -0.251268 8 6 0 1.584532 0.269931 -0.258737 9 1 0 1.552617 -1.730332 0.553102 10 1 0 2.298887 0.640437 0.493819 11 1 0 1.590632 0.824493 -1.210678 12 1 0 0.892118 -1.558545 -1.177392 13 1 0 -0.408707 -0.989345 1.494522 14 1 0 0.232111 0.997335 1.527493 15 1 0 -1.410889 1.708710 -1.037275 16 1 0 -2.148280 -0.624372 -1.056982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4043532 3.8384582 2.4563522 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 124.9834955305 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= 0.733D+00 DiagD=T ESCF= 103.111950 Diff= 0.988D+02 RMSDP= 0.243D+00. It= 2 PL= 0.612D-01 DiagD=T ESCF= 20.718612 Diff=-0.824D+02 RMSDP= 0.469D-01. It= 3 PL= 0.268D-01 DiagD=F ESCF= 6.197656 Diff=-0.145D+02 RMSDP= 0.355D-01. It= 4 PL= 0.136D-01 DiagD=F ESCF= 0.798924 Diff=-0.540D+01 RMSDP= 0.515D-02. It= 5 PL= 0.550D-02 DiagD=F ESCF= 3.103073 Diff= 0.230D+01 RMSDP= 0.234D-02. It= 6 PL= 0.202D-02 DiagD=F ESCF= 3.073931 Diff=-0.291D-01 RMSDP= 0.179D-02. It= 7 PL= 0.129D-02 DiagD=F ESCF= 3.060924 Diff=-0.130D-01 RMSDP= 0.676D-03. It= 8 PL= 0.835D-03 DiagD=F ESCF= 3.062249 Diff= 0.132D-02 RMSDP= 0.475D-03. 3-point extrapolation. It= 9 PL= 0.532D-03 DiagD=F ESCF= 3.061184 Diff=-0.107D-02 RMSDP= 0.100D-02. It= 10 PL= 0.185D-02 DiagD=F ESCF= 3.060263 Diff=-0.920D-03 RMSDP= 0.516D-03. It= 11 PL= 0.558D-03 DiagD=F ESCF= 3.062017 Diff= 0.175D-02 RMSDP= 0.457D-03. It= 12 PL= 0.449D-03 DiagD=F ESCF= 3.061064 Diff=-0.952D-03 RMSDP= 0.840D-03. It= 13 PL= 0.118D-03 DiagD=F ESCF= 3.058866 Diff=-0.220D-02 RMSDP= 0.158D-03. It= 14 PL= 0.131D-03 DiagD=F ESCF= 3.059977 Diff= 0.111D-02 RMSDP= 0.806D-04. It= 15 PL= 0.638D-04 DiagD=F ESCF= 3.059946 Diff=-0.314D-04 RMSDP= 0.101D-03. It= 16 PL= 0.277D-04 DiagD=F ESCF= 3.059909 Diff=-0.370D-04 RMSDP= 0.357D-04. 4-point extrapolation. It= 17 PL= 0.249D-04 DiagD=F ESCF= 3.059915 Diff= 0.668D-05 RMSDP= 0.238D-04. It= 18 PL= 0.300D-04 DiagD=F ESCF= 3.059909 Diff=-0.618D-05 RMSDP= 0.103D-03. It= 19 PL= 0.131D-04 DiagD=F ESCF= 3.059880 Diff=-0.295D-04 RMSDP= 0.936D-05. It= 20 PL= 0.177D-04 DiagD=F ESCF= 3.059911 Diff= 0.316D-04 RMSDP= 0.139D-04. It= 21 PL= 0.594D-05 DiagD=F ESCF= 3.059910 Diff=-0.833D-06 RMSDP= 0.148D-04. 3-point extrapolation. It= 22 PL= 0.412D-05 DiagD=F ESCF= 3.059910 Diff=-0.805D-06 RMSDP= 0.621D-05. It= 23 PL= 0.620D-05 DiagD=F ESCF= 3.059910 Diff=-0.116D-07 RMSDP= 0.332D-05. It= 24 PL= 0.236D-05 DiagD=F ESCF= 3.059910 Diff=-0.640D-07 RMSDP= 0.339D-05. It= 25 PL= 0.885D-06 DiagD=F ESCF= 3.059909 Diff=-0.432D-07 RMSDP= 0.134D-05. 4-point extrapolation. It= 26 PL= 0.905D-06 DiagD=F ESCF= 3.059909 Diff= 0.453D-08 RMSDP= 0.913D-06. It= 27 PL= 0.122D-05 DiagD=F ESCF= 3.059909 Diff=-0.128D-07 RMSDP= 0.399D-05. It= 28 PL= 0.499D-06 DiagD=F ESCF= 3.059909 Diff=-0.424D-07 RMSDP= 0.418D-06. It= 29 PL= 0.724D-06 DiagD=F ESCF= 3.059909 Diff= 0.498D-07 RMSDP= 0.584D-06. It= 30 PL= 0.234D-06 DiagD=F ESCF= 3.059909 Diff=-0.149D-08 RMSDP= 0.643D-06. 3-point extrapolation. It= 31 PL= 0.167D-06 DiagD=F ESCF= 3.059909 Diff=-0.150D-08 RMSDP= 0.261D-06. It= 32 PL= 0.245D-06 DiagD=F ESCF= 3.059909 Diff= 0.618D-10 RMSDP= 0.140D-06. It= 33 PL= 0.903D-07 DiagD=F ESCF= 3.059909 Diff=-0.140D-09 RMSDP= 0.141D-06. It= 34 PL= 0.435D-07 DiagD=F ESCF= 3.059909 Diff=-0.773D-10 RMSDP= 0.576D-07. Energy= 0.112451804162 NIter= 35. Dipole moment= 0.212479 -0.042525 0.050123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006967750 -0.006530883 0.007776273 2 6 0.008017086 0.008119939 -0.009316036 3 6 -0.012152983 0.006021444 0.003762710 4 6 0.006229120 -0.010487547 -0.004248341 5 1 0.000675222 0.000190798 0.000963382 6 1 0.001974212 0.001453877 -0.000188494 7 6 0.005175132 0.004164680 0.002661301 8 6 0.000090251 -0.002580922 -0.000634703 9 1 -0.000957313 -0.000260749 -0.000699731 10 1 -0.000004424 0.000242724 0.000350192 11 1 -0.000321777 0.000206720 -0.000000591 12 1 -0.000591608 -0.000352802 -0.000106479 13 1 0.000256177 0.000468048 0.000381988 14 1 0.001279183 0.000082682 -0.002076754 15 1 -0.002237528 -0.000234700 0.001647337 16 1 -0.000462999 -0.000503308 -0.000272052 ------------------------------------------------------------------- Cartesian Forces: Max 0.012152983 RMS 0.004124009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018783660 RMS 0.003206396 Search for a saddle point. Step number 19 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.08629 0.00185 0.00788 0.01578 0.01799 Eigenvalues --- 0.02131 0.02249 0.02271 0.02304 0.02396 Eigenvalues --- 0.02408 0.02513 0.02606 0.03238 0.10222 Eigenvalues --- 0.12750 0.13879 0.14641 0.15093 0.15539 Eigenvalues --- 0.15820 0.15969 0.16006 0.16065 0.16310 Eigenvalues --- 0.19411 0.22489 0.24148 0.31484 0.31941 Eigenvalues --- 0.32263 0.33147 0.33437 0.33455 0.33593 Eigenvalues --- 0.34378 0.36137 0.37385 0.41369 0.47164 Eigenvalues --- 0.56499 0.699341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11868 0.10936 0.00212 -0.02289 0.45235 R6 R7 R8 R9 R10 1 0.11134 0.10621 -0.01693 -0.14017 -0.02585 R11 R12 R13 R14 R15 1 0.41604 0.09120 0.11311 -0.01559 0.00041 R16 R17 R18 R19 R20 1 0.19796 0.20926 -0.16974 -0.01648 -0.01819 R21 R22 R23 R24 A1 1 0.07475 -0.02321 -0.02402 0.07566 0.02526 A2 A3 A4 A5 A6 1 0.01209 -0.04255 0.05851 0.06473 -0.00702 A7 A8 A9 A10 A11 1 0.04280 0.04834 -0.01021 0.02580 -0.03819 A12 A13 A14 A15 A16 1 0.00947 0.05394 0.05711 -0.01408 0.07565 A17 A18 D1 D2 D3 1 0.07495 -0.00039 -0.12996 0.16198 -0.09011 D4 D5 D6 D7 D8 1 0.20184 0.00651 0.02715 -0.02750 -0.00687 D9 D10 D11 D12 D13 1 0.10212 0.07701 -0.16992 -0.19502 -0.02254 D14 D15 D16 1 0.30206 -0.31967 0.00493 RFO step: Lambda0=1.265239628D-04 Lambda=-1.62784790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02723106 RMS(Int)= 0.00043713 Iteration 2 RMS(Cart)= 0.00035457 RMS(Int)= 0.00019774 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64772 -0.01878 0.00000 -0.03959 -0.03957 2.60816 R2 2.64258 -0.00308 0.00000 -0.00099 -0.00093 2.64165 R3 2.08540 -0.00224 0.00000 -0.00414 -0.00414 2.08127 R4 2.08149 -0.00174 0.00000 -0.00557 -0.00556 2.07593 R5 3.88491 0.00033 0.00000 0.10341 0.10320 3.98811 R6 4.45371 -0.00018 0.00000 0.05176 0.05186 4.50558 R7 4.49600 -0.00008 0.00000 0.03263 0.03271 4.52871 R8 2.08664 -0.00191 0.00000 -0.00666 -0.00668 2.07996 R9 2.59157 0.01285 0.00000 0.01904 0.01908 2.61065 R10 2.07623 -0.00004 0.00000 -0.00050 -0.00048 2.07574 R11 4.10541 -0.00371 0.00000 -0.07953 -0.07966 4.02575 R12 4.56680 -0.00008 0.00000 -0.03710 -0.03701 4.52979 R13 4.56762 -0.00023 0.00000 -0.02868 -0.02856 4.53906 R14 2.07868 -0.00003 0.00000 0.00067 0.00069 2.07937 R15 2.08343 -0.00031 0.00000 -0.00158 -0.00158 2.08184 R16 4.94136 0.00001 0.00000 -0.06378 -0.06381 4.87754 R17 4.72800 0.00019 0.00000 0.10559 0.10558 4.83358 R18 2.61376 0.00228 0.00000 -0.00208 -0.00215 2.61161 R19 2.07730 -0.00014 0.00000 0.00106 0.00102 2.07832 R20 2.07606 -0.00009 0.00000 0.00107 0.00102 2.07708 R21 4.50515 0.00034 0.00000 -0.02891 -0.02895 4.47620 R22 2.08206 0.00020 0.00000 -0.00266 -0.00271 2.07935 R23 2.08193 -0.00011 0.00000 -0.00353 -0.00357 2.07836 R24 4.45141 -0.00057 0.00000 0.02077 0.02081 4.47222 A1 2.11213 -0.00067 0.00000 0.00234 0.00244 2.11457 A2 2.09619 -0.00131 0.00000 -0.00658 -0.00664 2.08956 A3 2.06244 0.00194 0.00000 0.00348 0.00343 2.06587 A4 2.09362 -0.00158 0.00000 0.00138 0.00113 2.09475 A5 2.11079 -0.00098 0.00000 0.00552 0.00529 2.11608 A6 1.99339 0.00164 0.00000 0.00926 0.00900 2.00239 A7 2.10069 0.00007 0.00000 -0.00331 -0.00359 2.09710 A8 2.12338 0.00018 0.00000 -0.00453 -0.00481 2.11857 A9 2.00892 -0.00055 0.00000 -0.00495 -0.00523 2.00369 A10 2.10875 0.00306 0.00000 0.00775 0.00784 2.11658 A11 2.06974 -0.00187 0.00000 -0.00527 -0.00535 2.06439 A12 2.09415 -0.00119 0.00000 -0.00437 -0.00445 2.08970 A13 2.10172 -0.00025 0.00000 -0.00487 -0.00524 2.09648 A14 2.10474 -0.00057 0.00000 -0.00703 -0.00739 2.09736 A15 2.01827 0.00019 0.00000 -0.00509 -0.00556 2.01270 A16 2.08785 -0.00053 0.00000 0.00729 0.00678 2.09463 A17 2.08406 -0.00007 0.00000 0.01067 0.01015 2.09421 A18 2.00129 0.00037 0.00000 0.00939 0.00874 2.01004 D1 2.95786 0.00104 0.00000 -0.01553 -0.01556 2.94230 D2 -0.64081 -0.00086 0.00000 0.02765 0.02773 -0.61307 D3 -0.01199 0.00116 0.00000 -0.01064 -0.01068 -0.02267 D4 2.67253 -0.00074 0.00000 0.03255 0.03262 2.70514 D5 0.02129 0.00005 0.00000 -0.01681 -0.01677 0.00452 D6 -2.96470 0.00014 0.00000 -0.00257 -0.00256 -2.96725 D7 2.99437 -0.00037 0.00000 -0.02258 -0.02255 2.97182 D8 0.00839 -0.00028 0.00000 -0.00834 -0.00834 0.00005 D9 -2.91429 -0.00088 0.00000 -0.02396 -0.02395 -2.93824 D10 0.06953 -0.00103 0.00000 -0.03845 -0.03842 0.03111 D11 0.57877 0.00023 0.00000 0.02031 0.02030 0.59906 D12 -2.72060 0.00009 0.00000 0.00582 0.00582 -2.71477 D13 0.09839 -0.00094 0.00000 -0.08099 -0.08103 0.01737 D14 2.72768 -0.00136 0.00000 -0.01917 -0.01884 2.70884 D15 -2.66695 0.00095 0.00000 -0.02731 -0.02766 -2.69460 D16 -0.03766 0.00053 0.00000 0.03451 0.03453 -0.00313 Item Value Threshold Converged? Maximum Force 0.018784 0.000450 NO RMS Force 0.003206 0.000300 NO Maximum Displacement 0.072618 0.001800 NO RMS Displacement 0.027351 0.001200 NO Predicted change in Energy=-7.953934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259583 -0.698991 -0.258570 2 6 0 0.369322 -1.409926 0.520465 3 6 0 0.380445 1.419143 0.521307 4 6 0 1.263221 0.698906 -0.260033 5 1 0 0.264634 2.500790 0.369028 6 1 0 0.251477 -2.491987 0.372024 7 6 0 -1.456680 0.687000 -0.270693 8 6 0 -1.448865 -0.694967 -0.277593 9 1 0 -2.009257 1.231885 0.508614 10 1 0 -2.009491 -1.252372 0.487752 11 1 0 -1.272391 -1.239030 -1.216986 12 1 0 -1.283937 1.245029 -1.201757 13 1 0 0.061666 1.055394 1.509663 14 1 0 0.060075 -1.044785 1.511682 15 1 0 1.865393 -1.224612 -1.013360 16 1 0 1.872368 1.218490 -1.016760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380177 0.000000 3 C 2.422310 2.829091 0.000000 4 C 1.397903 2.419795 1.381496 0.000000 5 H 3.409165 3.915047 1.098436 2.153992 0.000000 6 H 2.151455 1.098534 3.916102 3.406599 4.992795 7 C 3.049459 2.890902 2.130334 2.719948 2.581085 8 C 2.708518 2.110419 2.907589 3.049361 3.683349 9 H 3.873263 3.554848 2.397060 3.403527 2.607716 10 H 3.398540 2.384249 3.584677 3.882952 4.389985 11 H 2.760633 2.396489 3.580420 3.331768 4.343287 12 H 3.337411 3.570449 2.401965 2.770038 2.538184 13 H 2.763968 2.674130 1.100355 2.168558 1.852407 14 H 2.166146 1.100670 2.674775 2.761702 3.730765 15 H 1.101358 2.150625 3.398487 2.151751 4.283929 16 H 2.151068 3.395701 2.152150 1.101664 2.479821 6 7 8 9 10 6 H 0.000000 7 C 3.665630 0.000000 8 C 2.557820 1.382006 0.000000 9 H 4.358531 1.099801 2.155207 0.000000 10 H 2.581087 2.154531 1.100343 2.484345 0.000000 11 H 2.533185 2.153839 1.099821 3.102594 1.857317 12 H 4.335847 1.099144 2.155195 1.857857 3.101271 13 H 3.730169 2.368703 2.922285 2.306939 3.264931 14 H 1.851985 2.911441 2.366596 3.235971 2.318325 15 H 2.475935 3.904098 3.436013 4.833601 4.155579 16 H 4.280614 3.452776 3.903624 4.170607 4.841234 11 12 13 14 15 11 H 0.000000 12 H 2.484133 0.000000 13 H 3.805089 3.032888 0.000000 14 H 3.042832 3.796363 2.100181 0.000000 15 H 3.144417 4.006608 3.849351 3.109236 0.000000 16 H 3.996124 3.161834 3.112565 3.847057 2.443115 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 -1.223464 0.753118 -0.282447 2 6 0 -0.317358 1.423779 0.513841 3 6 0 -0.450155 -1.402187 0.507642 4 6 0 -1.287193 -0.643322 -0.287357 5 1 0 -0.378298 -2.487562 0.354806 6 1 0 -0.150480 2.500009 0.370114 7 6 0 1.430467 -0.748485 -0.250155 8 6 0 1.482218 0.632547 -0.253847 9 1 0 1.945239 -1.317944 0.537429 10 1 0 2.052684 1.164032 0.522585 11 1 0 1.345936 1.185262 -1.194879 12 1 0 1.250367 -1.297014 -1.185461 13 1 0 -0.133545 -1.054138 1.502328 14 1 0 -0.041668 1.044020 1.509457 15 1 0 -1.792673 1.305581 -1.046500 16 1 0 -1.904653 -1.134948 -1.055935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3809299 3.8545991 2.4512925 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 125.0103305861 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= 10.323847 Diff= 0.599D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.757359 Diff=-0.657D+01 RMSDP= 0.837D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.149255 Diff=-0.608D+00 RMSDP= 0.474D-02. It= 4 PL= 0.159D-02 DiagD=F ESCF= 3.013611 Diff=-0.136D+00 RMSDP= 0.953D-03. It= 5 PL= 0.714D-03 DiagD=F ESCF= 3.040725 Diff= 0.271D-01 RMSDP= 0.505D-03. It= 6 PL= 0.328D-03 DiagD=F ESCF= 3.039142 Diff=-0.158D-02 RMSDP= 0.532D-03. It= 7 PL= 0.104D-03 DiagD=F ESCF= 3.037957 Diff=-0.118D-02 RMSDP= 0.932D-04. It= 8 PL= 0.592D-04 DiagD=F ESCF= 3.038413 Diff= 0.456D-03 RMSDP= 0.700D-04. 3-point extrapolation. It= 9 PL= 0.366D-04 DiagD=F ESCF= 3.038389 Diff=-0.244D-04 RMSDP= 0.142D-03. It= 10 PL= 0.125D-03 DiagD=F ESCF= 3.038369 Diff=-0.200D-04 RMSDP= 0.866D-04. It= 11 PL= 0.447D-04 DiagD=F ESCF= 3.038406 Diff= 0.370D-04 RMSDP= 0.652D-04. It= 12 PL= 0.288D-04 DiagD=F ESCF= 3.038385 Diff=-0.210D-04 RMSDP= 0.147D-03. It= 13 PL= 0.676D-05 DiagD=F ESCF= 3.038318 Diff=-0.663D-04 RMSDP= 0.135D-04. It= 14 PL= 0.490D-05 DiagD=F ESCF= 3.038358 Diff= 0.397D-04 RMSDP= 0.100D-04. 3-point extrapolation. It= 15 PL= 0.320D-05 DiagD=F ESCF= 3.038358 Diff=-0.497D-06 RMSDP= 0.262D-04. It= 16 PL= 0.129D-04 DiagD=F ESCF= 3.038357 Diff=-0.214D-06 RMSDP= 0.115D-04. It= 17 PL= 0.360D-05 DiagD=F ESCF= 3.038358 Diff= 0.429D-06 RMSDP= 0.871D-05. It= 18 PL= 0.264D-05 DiagD=F ESCF= 3.038357 Diff=-0.375D-06 RMSDP= 0.259D-04. It= 19 PL= 0.644D-06 DiagD=F ESCF= 3.038356 Diff=-0.190D-05 RMSDP= 0.367D-06. It= 20 PL= 0.360D-06 DiagD=F ESCF= 3.038357 Diff= 0.140D-05 RMSDP= 0.243D-06. It= 21 PL= 0.212D-06 DiagD=F ESCF= 3.038357 Diff=-0.318D-09 RMSDP= 0.397D-06. It= 22 PL= 0.339D-07 DiagD=F ESCF= 3.038357 Diff=-0.533D-09 RMSDP= 0.661D-07. Energy= 0.111659747064 NIter= 23. Dipole moment= 0.213402 -0.006219 0.049535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001044285 0.001040916 -0.000521004 2 6 -0.000473087 -0.001372793 0.001205018 3 6 0.000240329 -0.000575176 -0.000693016 4 6 -0.000037165 0.000747084 0.000845385 5 1 0.000418489 0.000224002 0.000131321 6 1 0.000408864 -0.000558101 0.000245164 7 6 0.000063321 -0.000061866 -0.000053502 8 6 -0.001029531 0.000308137 -0.000538078 9 1 -0.000160146 0.000010167 0.000042422 10 1 -0.000005457 0.000056364 0.000142921 11 1 -0.000086890 0.000055328 -0.000123138 12 1 -0.000049536 0.000011033 -0.000229165 13 1 0.000122266 -0.000126514 0.000105303 14 1 -0.000205807 0.000178487 0.000101818 15 1 -0.000025052 -0.000142523 -0.000420928 16 1 -0.000224883 0.000205456 -0.000240521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372793 RMS 0.000478557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002047024 RMS 0.000348846 Search for a saddle point. Step number 20 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.08757 0.00546 0.01442 0.01679 0.01858 Eigenvalues --- 0.02214 0.02268 0.02286 0.02329 0.02380 Eigenvalues --- 0.02418 0.02583 0.02757 0.03310 0.10328 Eigenvalues --- 0.12736 0.13695 0.14668 0.15100 0.15551 Eigenvalues --- 0.15804 0.15966 0.16006 0.16067 0.16319 Eigenvalues --- 0.19437 0.22497 0.24102 0.31534 0.32043 Eigenvalues --- 0.32257 0.33137 0.33437 0.33455 0.33594 Eigenvalues --- 0.34552 0.36062 0.37402 0.41496 0.47562 Eigenvalues --- 0.58880 0.703721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12646 0.11310 0.00186 -0.02372 0.45763 R6 R7 R8 R9 R10 1 0.11109 0.10126 -0.01834 -0.14043 -0.02497 R11 R12 R13 R14 R15 1 0.40998 0.07855 0.09412 -0.01528 0.00010 R16 R17 R18 R19 R20 1 0.17629 0.18932 -0.17023 -0.01566 -0.01727 R21 R22 R23 R24 A1 1 0.04614 -0.02324 -0.02433 0.08446 0.02628 A2 A3 A4 A5 A6 1 0.01481 -0.04574 0.05664 0.06298 -0.01052 A7 A8 A9 A10 A11 1 0.04979 0.05392 -0.00793 0.02644 -0.04253 A12 A13 A14 A15 A16 1 0.01332 0.06252 0.06508 -0.01143 0.07158 A17 A18 D1 D2 D3 1 0.07173 -0.00936 -0.15169 0.15371 -0.11617 D4 D5 D6 D7 D8 1 0.18923 0.00107 0.01861 -0.02813 -0.01060 D9 D10 D11 D12 D13 1 0.11313 0.09004 -0.16963 -0.19273 -0.02246 D14 D15 D16 1 0.31299 -0.32892 0.00653 RFO step: Lambda0=7.583763043D-07 Lambda=-8.69277221D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01375924 RMS(Int)= 0.00010958 Iteration 2 RMS(Cart)= 0.00009321 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60816 0.00205 0.00000 0.00579 0.00579 2.61395 R2 2.64165 0.00031 0.00000 -0.00074 -0.00073 2.64093 R3 2.08127 0.00034 0.00000 0.00166 0.00166 2.08293 R4 2.07593 0.00012 0.00000 0.00087 0.00087 2.07680 R5 3.98811 0.00023 0.00000 0.02888 0.02886 4.01698 R6 4.50558 0.00019 0.00000 0.01956 0.01957 4.52515 R7 4.52871 0.00015 0.00000 0.01393 0.01395 4.54266 R8 2.07996 0.00014 0.00000 0.00011 0.00012 2.08008 R9 2.61065 -0.00108 0.00000 0.00006 0.00007 2.61071 R10 2.07574 0.00006 0.00000 0.00127 0.00128 2.07702 R11 4.02575 0.00004 0.00000 -0.03788 -0.03793 3.98782 R12 4.52979 -0.00009 0.00000 -0.02366 -0.02364 4.50615 R13 4.53906 0.00017 0.00000 -0.00813 -0.00811 4.53094 R14 2.07937 0.00003 0.00000 0.00099 0.00098 2.08035 R15 2.08184 0.00014 0.00000 0.00052 0.00052 2.08237 R16 4.87754 0.00017 0.00000 -0.01963 -0.01963 4.85792 R17 4.83358 0.00060 0.00000 0.04673 0.04673 4.88031 R18 2.61161 0.00013 0.00000 0.00263 0.00262 2.61423 R19 2.07832 0.00015 0.00000 0.00138 0.00137 2.07969 R20 2.07708 0.00011 0.00000 0.00143 0.00143 2.07851 R21 4.47620 0.00016 0.00000 -0.01377 -0.01376 4.46244 R22 2.07935 -0.00002 0.00000 -0.00055 -0.00056 2.07879 R23 2.07836 -0.00001 0.00000 -0.00069 -0.00070 2.07766 R24 4.47222 0.00014 0.00000 0.01017 0.01016 4.48238 A1 2.11457 0.00013 0.00000 0.00137 0.00139 2.11597 A2 2.08956 -0.00009 0.00000 -0.00182 -0.00183 2.08773 A3 2.06587 -0.00005 0.00000 -0.00002 -0.00004 2.06583 A4 2.09475 0.00011 0.00000 0.00027 0.00026 2.09501 A5 2.11608 0.00000 0.00000 0.00066 0.00065 2.11673 A6 2.00239 -0.00003 0.00000 0.00090 0.00090 2.00329 A7 2.09710 -0.00013 0.00000 -0.00387 -0.00398 2.09313 A8 2.11857 -0.00013 0.00000 -0.00408 -0.00418 2.11439 A9 2.00369 0.00016 0.00000 -0.00100 -0.00112 2.00257 A10 2.11658 -0.00024 0.00000 -0.00248 -0.00248 2.11410 A11 2.06439 0.00031 0.00000 0.00278 0.00276 2.06714 A12 2.08970 -0.00010 0.00000 -0.00183 -0.00185 2.08785 A13 2.09648 -0.00011 0.00000 -0.00316 -0.00321 2.09327 A14 2.09736 -0.00002 0.00000 -0.00350 -0.00356 2.09379 A15 2.01270 0.00007 0.00000 -0.00125 -0.00133 2.01137 A16 2.09463 0.00000 0.00000 0.00026 0.00025 2.09488 A17 2.09421 -0.00002 0.00000 0.00123 0.00122 2.09544 A18 2.01004 0.00009 0.00000 0.00295 0.00292 2.01296 D1 2.94230 0.00004 0.00000 0.00417 0.00418 2.94648 D2 -0.61307 0.00026 0.00000 0.00954 0.00953 -0.60354 D3 -0.02267 0.00011 0.00000 0.00730 0.00730 -0.01537 D4 2.70514 0.00033 0.00000 0.01267 0.01265 2.71779 D5 0.00452 -0.00003 0.00000 -0.00824 -0.00825 -0.00373 D6 -2.96725 0.00012 0.00000 0.00222 0.00222 -2.96503 D7 2.97182 -0.00010 0.00000 -0.01150 -0.01151 2.96031 D8 0.00005 0.00004 0.00000 -0.00104 -0.00104 -0.00099 D9 -2.93824 -0.00024 0.00000 -0.01999 -0.01998 -2.95822 D10 0.03111 -0.00034 0.00000 -0.03016 -0.03013 0.00097 D11 0.59906 0.00002 0.00000 0.00681 0.00677 0.60583 D12 -2.71477 -0.00008 0.00000 -0.00336 -0.00338 -2.71816 D13 0.01737 -0.00027 0.00000 -0.02636 -0.02635 -0.00898 D14 2.70884 -0.00007 0.00000 -0.01443 -0.01438 2.69446 D15 -2.69460 -0.00013 0.00000 -0.00503 -0.00507 -2.69968 D16 -0.00313 0.00007 0.00000 0.00690 0.00690 0.00377 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.031661 0.001800 NO RMS Displacement 0.013759 0.001200 NO Predicted change in Energy=-4.350418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262263 -0.698505 -0.259638 2 6 0 0.377407 -1.418015 0.523112 3 6 0 0.369058 1.411001 0.521442 4 6 0 1.259530 0.699010 -0.258784 5 1 0 0.263529 2.496081 0.381764 6 1 0 0.267623 -2.501462 0.375177 7 6 0 -1.448423 0.694996 -0.276877 8 6 0 -1.452957 -0.688386 -0.274370 9 1 0 -2.009694 1.247421 0.491860 10 1 0 -2.010136 -1.235648 0.500331 11 1 0 -1.280254 -1.241365 -1.208811 12 1 0 -1.275409 1.242109 -1.215232 13 1 0 0.056112 1.041162 1.509981 14 1 0 0.063100 -1.053349 1.512979 15 1 0 1.865216 -1.220497 -1.020493 16 1 0 1.860598 1.225414 -1.017658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383243 0.000000 3 C 2.420314 2.829030 0.000000 4 C 1.397519 2.423077 1.381530 0.000000 5 H 3.407968 3.918303 1.099110 2.152157 0.000000 6 H 2.154751 1.098996 3.916510 3.410104 4.997549 7 C 3.047943 2.904901 2.110263 2.708016 2.570699 8 C 2.715279 2.125692 2.891450 3.046753 3.676638 9 H 3.880345 3.578236 2.384553 3.398830 2.595923 10 H 3.402157 2.394606 3.558899 3.874259 4.371432 11 H 2.767674 2.403872 3.570582 3.334384 4.345308 12 H 3.334504 3.581885 2.397672 2.763270 2.547778 13 H 2.759129 2.669213 1.100875 2.166521 1.852751 14 H 2.169349 1.100731 2.673907 2.764300 3.730720 15 H 1.102238 2.152976 3.397180 2.152107 4.283068 16 H 2.152688 3.400228 2.151270 1.101940 2.474592 6 7 8 9 10 6 H 0.000000 7 C 3.686100 0.000000 8 C 2.582547 1.383393 0.000000 9 H 4.387927 1.100524 2.155090 0.000000 10 H 2.608857 2.155682 1.100048 2.483083 0.000000 11 H 2.548094 2.155523 1.099451 3.101358 1.858474 12 H 4.350249 1.099898 2.154892 1.858323 3.101977 13 H 3.725950 2.361423 2.907325 2.312286 3.236146 14 H 1.852958 2.923183 2.371971 3.260782 2.314519 15 H 2.478118 3.899010 3.442400 4.836605 4.163111 16 H 4.285693 3.432159 3.898046 4.154309 4.831532 11 12 13 14 15 11 H 0.000000 12 H 2.483487 0.000000 13 H 3.793104 3.039756 0.000000 14 H 3.041068 3.808395 2.094525 0.000000 15 H 3.151172 3.995732 3.845940 3.113526 0.000000 16 H 3.998311 3.142268 3.111122 3.850699 2.445917 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 1.279926 -0.655381 -0.287420 2 6 0 0.434327 -1.405076 0.510253 3 6 0 0.330857 1.422059 0.513473 4 6 0 1.230234 0.741250 -0.284177 5 1 0 0.186358 2.503121 0.377574 6 1 0 0.358318 -2.491446 0.362548 7 6 0 -1.475927 0.646162 -0.252507 8 6 0 -1.433910 -0.736592 -0.252233 9 1 0 -2.041192 1.178581 0.527339 10 1 0 -1.958011 -1.303105 0.531660 11 1 0 -1.259962 -1.282462 -1.190614 12 1 0 -1.338719 1.199775 -1.192966 13 1 0 0.048787 1.040859 1.506976 14 1 0 0.126231 -1.052234 1.506339 15 1 0 1.885964 -1.155991 -1.060101 16 1 0 1.799183 1.288376 -1.053087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762799 3.8589990 2.4537448 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 124.9979030015 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= 0.730D+00 DiagD=T ESCF= 100.761130 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.993533 Diff=-0.808D+02 RMSDP= 0.456D-01. It= 3 PL= 0.248D-01 DiagD=F ESCF= 6.014420 Diff=-0.140D+02 RMSDP= 0.424D-01. It= 4 PL= 0.641D-02 DiagD=F ESCF= -0.975476 Diff=-0.699D+01 RMSDP= 0.719D-02. It= 5 PL= 0.526D-02 DiagD=F ESCF= 3.115457 Diff= 0.409D+01 RMSDP= 0.339D-02. It= 6 PL= 0.180D-02 DiagD=F ESCF= 3.050557 Diff=-0.649D-01 RMSDP= 0.175D-02. It= 7 PL= 0.511D-03 DiagD=F ESCF= 3.037040 Diff=-0.135D-01 RMSDP= 0.556D-03. It= 8 PL= 0.206D-03 DiagD=F ESCF= 3.039314 Diff= 0.227D-02 RMSDP= 0.376D-03. It= 9 PL= 0.140D-03 DiagD=F ESCF= 3.038656 Diff=-0.658D-03 RMSDP= 0.680D-03. It= 10 PL= 0.693D-04 DiagD=F ESCF= 3.037195 Diff=-0.146D-02 RMSDP= 0.130D-03. It= 11 PL= 0.300D-04 DiagD=F ESCF= 3.037911 Diff= 0.716D-03 RMSDP= 0.707D-04. It= 12 PL= 0.185D-04 DiagD=F ESCF= 3.037887 Diff=-0.241D-04 RMSDP= 0.113D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 3.037844 Diff=-0.427D-04 RMSDP= 0.268D-04. 4-point extrapolation. It= 14 PL= 0.596D-05 DiagD=F ESCF= 3.037861 Diff= 0.169D-04 RMSDP= 0.164D-04. It= 15 PL= 0.719D-05 DiagD=F ESCF= 3.037861 Diff= 0.309D-06 RMSDP= 0.652D-04. It= 16 PL= 0.307D-05 DiagD=F ESCF= 3.037847 Diff=-0.140D-04 RMSDP= 0.406D-05. It= 17 PL= 0.657D-05 DiagD=F ESCF= 3.037859 Diff= 0.112D-04 RMSDP= 0.636D-05. It= 18 PL= 0.231D-05 DiagD=F ESCF= 3.037858 Diff=-0.177D-06 RMSDP= 0.789D-05. It= 19 PL= 0.108D-05 DiagD=F ESCF= 3.037858 Diff=-0.215D-06 RMSDP= 0.260D-05. It= 20 PL= 0.658D-06 DiagD=F ESCF= 3.037858 Diff= 0.495D-07 RMSDP= 0.166D-05. 3-point extrapolation. It= 21 PL= 0.446D-06 DiagD=F ESCF= 3.037858 Diff=-0.131D-07 RMSDP= 0.357D-05. It= 22 PL= 0.173D-05 DiagD=F ESCF= 3.037858 Diff=-0.107D-07 RMSDP= 0.181D-05. It= 23 PL= 0.672D-06 DiagD=F ESCF= 3.037858 Diff= 0.205D-07 RMSDP= 0.159D-05. It= 24 PL= 0.422D-06 DiagD=F ESCF= 3.037858 Diff=-0.116D-07 RMSDP= 0.357D-05. It= 25 PL= 0.316D-06 DiagD=F ESCF= 3.037858 Diff=-0.376D-07 RMSDP= 0.420D-06. It= 26 PL= 0.185D-06 DiagD=F ESCF= 3.037858 Diff= 0.237D-07 RMSDP= 0.171D-06. It= 27 PL= 0.672D-07 DiagD=F ESCF= 3.037858 Diff=-0.150D-09 RMSDP= 0.183D-06. It= 28 PL= 0.402D-07 DiagD=F ESCF= 3.037858 Diff=-0.127D-09 RMSDP= 0.698D-07. Energy= 0.111641420519 NIter= 29. Dipole moment= -0.215499 -0.005756 0.048995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835365 -0.000714021 0.000566656 2 6 0.000383115 0.001200021 -0.001194922 3 6 -0.000398372 0.000658882 0.000857273 4 6 0.000431297 -0.001123394 -0.000707647 5 1 -0.000180542 -0.000076486 -0.000025264 6 1 0.000120483 0.000222555 0.000018510 7 6 -0.000088471 -0.000043563 -0.000115131 8 6 0.000739395 -0.000087103 0.000298995 9 1 -0.000073962 -0.000078447 -0.000111664 10 1 -0.000070716 0.000026489 -0.000062901 11 1 -0.000078975 0.000027689 -0.000029056 12 1 -0.000136358 -0.000089050 0.000014731 13 1 0.000139203 0.000135491 0.000234672 14 1 0.000103974 -0.000013211 -0.000127671 15 1 -0.000148800 0.000074876 0.000262354 16 1 0.000094093 -0.000120729 0.000121066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200021 RMS 0.000430920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001931879 RMS 0.000338222 Search for a saddle point. Step number 21 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.08711 0.00768 0.01494 0.01621 0.01783 Eigenvalues --- 0.02225 0.02268 0.02282 0.02327 0.02375 Eigenvalues --- 0.02427 0.02588 0.02680 0.03319 0.10227 Eigenvalues --- 0.12727 0.13481 0.14653 0.15096 0.15549 Eigenvalues --- 0.15789 0.15964 0.16007 0.16067 0.16330 Eigenvalues --- 0.19461 0.22505 0.24069 0.31520 0.32063 Eigenvalues --- 0.32267 0.33118 0.33438 0.33457 0.33595 Eigenvalues --- 0.34593 0.35968 0.37401 0.41636 0.47609 Eigenvalues --- 0.61005 0.709241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13214 0.11143 -0.00003 -0.02387 0.44249 R6 R7 R8 R9 R10 1 0.10308 0.09426 -0.01818 -0.13642 -0.02468 R11 R12 R13 R14 R15 1 0.42479 0.08916 0.10581 -0.01508 -0.00068 R16 R17 R18 R19 R20 1 0.18929 0.17110 -0.16678 -0.01616 -0.01733 R21 R22 R23 R24 A1 1 0.06216 -0.02223 -0.02324 0.08566 0.02309 A2 A3 A4 A5 A6 1 0.01632 -0.04449 0.05590 0.06185 -0.01177 A7 A8 A9 A10 A11 1 0.05366 0.05852 -0.00667 0.02645 -0.04402 A12 A13 A14 A15 A16 1 0.01498 0.06647 0.06760 -0.00965 0.07017 A17 A18 D1 D2 D3 1 0.07034 -0.01228 -0.14865 0.15205 -0.11094 D4 D5 D6 D7 D8 1 0.18976 0.00602 0.02116 -0.02524 -0.01010 D9 D10 D11 D12 D13 1 0.11285 0.09156 -0.17587 -0.19716 -0.01590 D14 D15 D16 1 0.31420 -0.32605 0.00404 RFO step: Lambda0=1.170171333D-06 Lambda=-2.54512888D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00487202 RMS(Int)= 0.00001263 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61395 -0.00193 0.00000 -0.00251 -0.00251 2.61144 R2 2.64093 -0.00050 0.00000 -0.00021 -0.00021 2.64072 R3 2.08293 -0.00030 0.00000 -0.00069 -0.00069 2.08224 R4 2.07680 -0.00010 0.00000 -0.00026 -0.00026 2.07654 R5 4.01698 -0.00026 0.00000 -0.01181 -0.01182 4.00516 R6 4.52515 -0.00009 0.00000 -0.00686 -0.00686 4.51829 R7 4.54266 -0.00002 0.00000 -0.00325 -0.00325 4.53941 R8 2.08008 -0.00013 0.00000 -0.00002 -0.00002 2.08006 R9 2.61071 0.00129 0.00000 0.00079 0.00080 2.61151 R10 2.07702 -0.00002 0.00000 -0.00048 -0.00048 2.07654 R11 3.98782 -0.00012 0.00000 0.01684 0.01684 4.00466 R12 4.50615 0.00013 0.00000 0.01154 0.01155 4.51770 R13 4.53094 0.00005 0.00000 0.00820 0.00821 4.53915 R14 2.08035 -0.00001 0.00000 -0.00029 -0.00029 2.08006 R15 2.08237 -0.00009 0.00000 -0.00012 -0.00012 2.08224 R16 4.85792 -0.00006 0.00000 0.01059 0.01059 4.86850 R17 4.88031 -0.00023 0.00000 -0.01124 -0.01124 4.86907 R18 2.61423 -0.00023 0.00000 -0.00098 -0.00099 2.61325 R19 2.07969 -0.00014 0.00000 -0.00062 -0.00062 2.07907 R20 2.07851 -0.00010 0.00000 -0.00057 -0.00057 2.07794 R21 4.46244 0.00031 0.00000 0.01302 0.01302 4.47546 R22 2.07879 0.00002 0.00000 0.00023 0.00023 2.07902 R23 2.07766 0.00001 0.00000 0.00024 0.00024 2.07790 R24 4.48238 -0.00005 0.00000 -0.00587 -0.00587 4.47650 A1 2.11597 -0.00017 0.00000 -0.00087 -0.00086 2.11510 A2 2.08773 0.00001 0.00000 0.00022 0.00022 2.08794 A3 2.06583 0.00017 0.00000 0.00076 0.00076 2.06659 A4 2.09501 -0.00018 0.00000 -0.00078 -0.00078 2.09423 A5 2.11673 -0.00005 0.00000 -0.00070 -0.00070 2.11603 A6 2.00329 0.00011 0.00000 -0.00037 -0.00037 2.00291 A7 2.09313 0.00008 0.00000 0.00114 0.00113 2.09425 A8 2.11439 0.00011 0.00000 0.00164 0.00163 2.11602 A9 2.00257 -0.00012 0.00000 0.00045 0.00044 2.00301 A10 2.11410 0.00020 0.00000 0.00097 0.00098 2.11508 A11 2.06714 -0.00021 0.00000 -0.00061 -0.00061 2.06653 A12 2.08785 0.00002 0.00000 0.00009 0.00009 2.08793 A13 2.09327 0.00002 0.00000 0.00083 0.00083 2.09410 A14 2.09379 -0.00007 0.00000 0.00071 0.00071 2.09450 A15 2.01137 0.00001 0.00000 0.00086 0.00085 2.01223 A16 2.09488 -0.00008 0.00000 -0.00076 -0.00077 2.09411 A17 2.09544 -0.00005 0.00000 -0.00095 -0.00096 2.09448 A18 2.01296 0.00003 0.00000 -0.00067 -0.00068 2.01228 D1 2.94648 0.00028 0.00000 0.00466 0.00466 2.95115 D2 -0.60354 -0.00004 0.00000 -0.00069 -0.00069 -0.60423 D3 -0.01537 0.00019 0.00000 0.00389 0.00389 -0.01148 D4 2.71779 -0.00013 0.00000 -0.00146 -0.00146 2.71633 D5 -0.00373 0.00006 0.00000 0.00341 0.00341 -0.00032 D6 -2.96503 -0.00007 0.00000 0.00052 0.00052 -2.96451 D7 2.96031 0.00013 0.00000 0.00412 0.00412 2.96443 D8 -0.00099 0.00001 0.00000 0.00123 0.00123 0.00024 D9 -2.95822 0.00007 0.00000 0.00731 0.00731 -2.95091 D10 0.00097 0.00018 0.00000 0.01016 0.01016 0.01114 D11 0.60583 -0.00007 0.00000 -0.00170 -0.00170 0.60413 D12 -2.71816 0.00003 0.00000 0.00116 0.00115 -2.71700 D13 -0.00898 0.00011 0.00000 0.00876 0.00876 -0.00022 D14 2.69446 -0.00014 0.00000 0.00240 0.00240 2.69686 D15 -2.69968 0.00021 0.00000 0.00251 0.00250 -2.69717 D16 0.00377 -0.00004 0.00000 -0.00386 -0.00386 -0.00009 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.011557 0.001800 NO RMS Displacement 0.004873 0.001200 NO Predicted change in Energy=-1.215826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260358 -0.698621 -0.259880 2 6 0 0.374008 -1.414614 0.522057 3 6 0 0.373991 1.413961 0.523574 4 6 0 1.260491 0.698787 -0.259006 5 1 0 0.265229 2.497926 0.379760 6 1 0 0.265190 -2.498412 0.377033 7 6 0 -1.450941 0.691703 -0.275711 8 6 0 -1.451184 -0.691168 -0.276266 9 1 0 -2.010270 1.241305 0.495986 10 1 0 -2.010519 -1.241196 0.495090 11 1 0 -1.278310 -1.240692 -1.212860 12 1 0 -1.277787 1.241946 -1.211855 13 1 0 0.060656 1.046340 1.512644 14 1 0 0.061120 -1.048247 1.511733 15 1 0 1.862730 -1.222396 -1.019440 16 1 0 1.862800 1.223345 -1.018078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381914 0.000000 3 C 2.421249 2.828576 0.000000 4 C 1.397408 2.421234 1.381951 0.000000 5 H 3.408420 3.916638 1.098859 2.153014 0.000000 6 H 2.152967 1.098859 3.916628 3.408409 4.996339 7 C 3.047030 2.898870 2.119172 2.711493 2.576301 8 C 2.711602 2.119439 2.898720 3.047205 3.680593 9 H 3.877067 3.569225 2.390663 3.400326 2.602018 10 H 3.400441 2.390977 3.568832 3.877074 4.378740 11 H 2.765293 2.402153 3.576658 3.334206 4.346977 12 H 3.333802 3.576617 2.402015 2.765104 2.547866 13 H 2.761523 2.671282 1.100720 2.167750 1.852668 14 H 2.167723 1.100720 2.671482 2.761546 3.728051 15 H 1.101873 2.151616 3.398178 2.152184 4.283756 16 H 2.152151 3.398139 2.151646 1.101875 2.476033 6 7 8 9 10 6 H 0.000000 7 C 3.680763 0.000000 8 C 2.576601 1.382871 0.000000 9 H 4.379195 1.100194 2.154855 0.000000 10 H 2.602572 2.154846 1.100171 2.482501 0.000000 11 H 2.547942 2.154576 1.099577 3.101004 1.858285 12 H 4.346910 1.099598 2.154605 1.858293 3.101057 13 H 3.727830 2.368314 2.916298 2.315241 3.249308 14 H 1.852612 2.916970 2.368863 3.250299 2.315703 15 H 2.475982 3.898375 3.437520 4.833887 4.158871 16 H 4.283710 3.437242 3.898479 4.158531 4.833864 11 12 13 14 15 11 H 0.000000 12 H 2.482638 0.000000 13 H 3.801541 3.041807 0.000000 14 H 3.042123 3.802051 2.094587 0.000000 15 H 3.147043 3.996605 3.847867 3.111746 0.000000 16 H 3.996997 3.146614 3.111850 3.847873 2.445742 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 1.255525 -0.698103 -0.286645 2 6 0 0.384424 -1.414160 0.512186 3 6 0 0.382935 1.414416 0.512292 4 6 0 1.254934 0.699305 -0.286471 5 1 0 0.270913 2.498250 0.370009 6 1 0 0.273470 -2.498088 0.369776 7 6 0 -1.456329 0.690801 -0.252156 8 6 0 -1.455849 -0.692070 -0.252016 9 1 0 -2.001330 1.240504 0.529654 10 1 0 -2.000281 -1.241997 0.530001 11 1 0 -1.300335 -1.241980 -1.191422 12 1 0 -1.301109 1.240658 -1.191666 13 1 0 0.088460 1.047134 1.507266 14 1 0 0.090016 -1.047452 1.507391 15 1 0 1.843778 -1.221951 -1.057143 16 1 0 1.842577 1.223790 -1.057003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765971 3.8580230 2.4539645 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 125.0025383889 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= 8.813765 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.433038 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072221 Diff=-0.361D+00 RMSDP= 0.249D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.025754 Diff=-0.465D-01 RMSDP= 0.280D-03. It= 5 PL= 0.563D-03 DiagD=F ESCF= 3.037772 Diff= 0.120D-01 RMSDP= 0.155D-03. It= 6 PL= 0.246D-03 DiagD=F ESCF= 3.037629 Diff=-0.142D-03 RMSDP= 0.179D-03. It= 7 PL= 0.632D-04 DiagD=F ESCF= 3.037502 Diff=-0.127D-03 RMSDP= 0.493D-04. It= 8 PL= 0.354D-04 DiagD=F ESCF= 3.037536 Diff= 0.343D-04 RMSDP= 0.372D-04. 3-point extrapolation. It= 9 PL= 0.213D-04 DiagD=F ESCF= 3.037530 Diff=-0.685D-05 RMSDP= 0.730D-04. It= 10 PL= 0.701D-04 DiagD=F ESCF= 3.037523 Diff=-0.621D-05 RMSDP= 0.467D-04. It= 11 PL= 0.260D-04 DiagD=F ESCF= 3.037535 Diff= 0.114D-04 RMSDP= 0.352D-04. It= 12 PL= 0.164D-04 DiagD=F ESCF= 3.037529 Diff=-0.612D-05 RMSDP= 0.765D-04. 3-point extrapolation. It= 13 PL= 0.295D-05 DiagD=F ESCF= 3.037510 Diff=-0.182D-04 RMSDP= 0.801D-05. It= 14 PL= 0.219D-05 DiagD=F ESCF= 3.037522 Diff= 0.116D-04 RMSDP= 0.588D-05. It= 15 PL= 0.143D-05 DiagD=F ESCF= 3.037521 Diff=-0.141D-05 RMSDP= 0.127D-04. It= 16 PL= 0.753D-06 DiagD=F ESCF= 3.037520 Diff=-0.506D-06 RMSDP= 0.135D-05. 4-point extrapolation. It= 17 PL= 0.488D-06 DiagD=F ESCF= 3.037520 Diff= 0.288D-06 RMSDP= 0.103D-05. It= 18 PL= 0.453D-06 DiagD=F ESCF= 3.037520 Diff= 0.168D-07 RMSDP= 0.704D-06. It= 19 PL= 0.219D-06 DiagD=F ESCF= 3.037520 Diff=-0.258D-07 RMSDP= 0.533D-06. It= 20 PL= 0.158D-06 DiagD=F ESCF= 3.037520 Diff=-0.141D-08 RMSDP= 0.404D-06. 3-point extrapolation. It= 21 PL= 0.126D-06 DiagD=F ESCF= 3.037520 Diff=-0.799D-09 RMSDP= 0.107D-05. It= 22 PL= 0.523D-06 DiagD=F ESCF= 3.037520 Diff=-0.342D-09 RMSDP= 0.464D-06. It= 23 PL= 0.148D-06 DiagD=F ESCF= 3.037520 Diff= 0.682D-09 RMSDP= 0.350D-06. It= 24 PL= 0.102D-06 DiagD=F ESCF= 3.037520 Diff=-0.611D-09 RMSDP= 0.882D-06. It= 25 PL= 0.422D-07 DiagD=F ESCF= 3.037520 Diff=-0.231D-08 RMSDP= 0.522D-07. Energy= 0.111629006848 NIter= 26. Dipole moment= -0.214632 -0.000069 0.049693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011353 -0.000109087 0.000032565 2 6 0.000064838 0.000040373 -0.000049528 3 6 0.000086927 -0.000070079 -0.000066690 4 6 -0.000066331 0.000126286 0.000008455 5 1 -0.000001135 0.000005549 0.000021610 6 1 -0.000011101 -0.000006013 0.000014957 7 6 -0.000022625 0.000018988 -0.000007660 8 6 0.000006186 -0.000005380 0.000002934 9 1 -0.000008746 0.000022137 -0.000006836 10 1 -0.000007875 -0.000029638 0.000002334 11 1 -0.000005005 -0.000030530 -0.000015563 12 1 -0.000012732 0.000019999 -0.000010058 13 1 0.000012833 0.000021484 0.000031292 14 1 -0.000013661 -0.000008963 0.000014013 15 1 -0.000010947 0.000036234 0.000006959 16 1 0.000000727 -0.000031359 0.000021216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126286 RMS 0.000037916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086152 RMS 0.000022319 Search for a saddle point. Step number 22 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.08915 0.00666 0.01476 0.01729 0.01780 Eigenvalues --- 0.02182 0.02250 0.02289 0.02345 0.02366 Eigenvalues --- 0.02446 0.02574 0.02706 0.03370 0.10153 Eigenvalues --- 0.12691 0.12951 0.14650 0.15100 0.15550 Eigenvalues --- 0.15794 0.15965 0.16007 0.16068 0.16333 Eigenvalues --- 0.19465 0.22507 0.24016 0.31517 0.32093 Eigenvalues --- 0.32294 0.33133 0.33438 0.33457 0.33595 Eigenvalues --- 0.34630 0.35939 0.37403 0.41694 0.47590 Eigenvalues --- 0.63334 0.713711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12841 0.11516 0.00095 -0.02365 0.43786 R6 R7 R8 R9 R10 1 0.09499 0.09255 -0.01777 -0.14231 -0.02426 R11 R12 R13 R14 R15 1 0.43088 0.09111 0.10298 -0.01481 -0.00029 R16 R17 R18 R19 R20 1 0.19220 0.16580 -0.15922 -0.01386 -0.01536 R21 R22 R23 R24 A1 1 0.06021 -0.02076 -0.02188 0.07836 0.02419 A2 A3 A4 A5 A6 1 0.01661 -0.04608 0.05755 0.06155 -0.01269 A7 A8 A9 A10 A11 1 0.05336 0.05741 -0.00689 0.02707 -0.04403 A12 A13 A14 A15 A16 1 0.01518 0.06762 0.06928 -0.01116 0.07192 A17 A18 D1 D2 D3 1 0.07268 -0.01389 -0.14949 0.14763 -0.11020 D4 D5 D6 D7 D8 1 0.18692 0.00924 0.01937 -0.02342 -0.01330 D9 D10 D11 D12 D13 1 0.11580 0.09965 -0.17575 -0.19189 -0.01171 D14 D15 D16 1 0.31870 -0.33000 0.00040 RFO step: Lambda0=1.275401579D-08 Lambda=-1.48145768D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027141 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 -0.00005 0.00000 -0.00003 -0.00003 2.61141 R2 2.64072 0.00004 0.00000 0.00006 0.00006 2.64077 R3 2.08224 -0.00003 0.00000 -0.00008 -0.00008 2.08216 R4 2.07654 0.00000 0.00000 0.00002 0.00002 2.07656 R5 4.00516 0.00001 0.00000 -0.00062 -0.00062 4.00454 R6 4.51829 0.00000 0.00000 -0.00051 -0.00051 4.51778 R7 4.53941 0.00001 0.00000 -0.00012 -0.00012 4.53929 R8 2.08006 0.00001 0.00000 0.00006 0.00006 2.08011 R9 2.61151 -0.00009 0.00000 -0.00016 -0.00016 2.61135 R10 2.07654 0.00000 0.00000 0.00001 0.00001 2.07655 R11 4.00466 0.00001 0.00000 0.00038 0.00038 4.00503 R12 4.51770 0.00001 0.00000 0.00041 0.00041 4.51811 R13 4.53915 0.00001 0.00000 0.00036 0.00036 4.53951 R14 2.08006 0.00001 0.00000 0.00003 0.00003 2.08009 R15 2.08224 -0.00003 0.00000 -0.00008 -0.00008 2.08216 R16 4.86850 0.00000 0.00000 0.00044 0.00044 4.86894 R17 4.86907 0.00000 0.00000 -0.00073 -0.00073 4.86834 R18 2.61325 0.00007 0.00000 0.00026 0.00026 2.61351 R19 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 R20 2.07794 0.00001 0.00000 0.00004 0.00004 2.07798 R21 4.47546 0.00002 0.00000 0.00082 0.00082 4.47628 R22 2.07902 0.00002 0.00000 0.00008 0.00008 2.07911 R23 2.07790 0.00002 0.00000 0.00010 0.00010 2.07800 R24 4.47650 0.00000 0.00000 -0.00021 -0.00021 4.47630 A1 2.11510 0.00001 0.00000 -0.00001 -0.00001 2.11510 A2 2.08794 0.00002 0.00000 0.00016 0.00016 2.08810 A3 2.06659 -0.00003 0.00000 -0.00020 -0.00020 2.06639 A4 2.09423 0.00002 0.00000 0.00007 0.00007 2.09430 A5 2.11603 0.00001 0.00000 0.00003 0.00003 2.11607 A6 2.00291 -0.00002 0.00000 -0.00019 -0.00019 2.00272 A7 2.09425 0.00001 0.00000 0.00007 0.00007 2.09432 A8 2.11602 0.00001 0.00000 0.00006 0.00006 2.11609 A9 2.00301 -0.00003 0.00000 -0.00023 -0.00023 2.00278 A10 2.11508 0.00001 0.00000 0.00004 0.00004 2.11511 A11 2.06653 -0.00002 0.00000 -0.00015 -0.00015 2.06638 A12 2.08793 0.00002 0.00000 0.00017 0.00017 2.08810 A13 2.09410 0.00002 0.00000 0.00013 0.00013 2.09422 A14 2.09450 0.00001 0.00000 0.00006 0.00006 2.09456 A15 2.01223 -0.00003 0.00000 -0.00018 -0.00018 2.01205 A16 2.09411 0.00002 0.00000 0.00007 0.00007 2.09418 A17 2.09448 0.00002 0.00000 0.00005 0.00005 2.09453 A18 2.01228 -0.00003 0.00000 -0.00024 -0.00024 2.01204 D1 2.95115 -0.00001 0.00000 -0.00012 -0.00012 2.95103 D2 -0.60423 0.00000 0.00000 -0.00040 -0.00040 -0.60463 D3 -0.01148 0.00000 0.00000 0.00024 0.00024 -0.01124 D4 2.71633 0.00001 0.00000 -0.00005 -0.00005 2.71628 D5 -0.00032 0.00001 0.00000 0.00042 0.00042 0.00009 D6 -2.96451 -0.00001 0.00000 0.00007 0.00007 -2.96444 D7 2.96443 0.00001 0.00000 0.00010 0.00010 2.96453 D8 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D9 -2.95091 -0.00001 0.00000 -0.00015 -0.00015 -2.95106 D10 0.01114 0.00000 0.00000 0.00017 0.00017 0.01131 D11 0.60413 0.00000 0.00000 0.00017 0.00017 0.60430 D12 -2.71700 0.00001 0.00000 0.00048 0.00048 -2.71652 D13 -0.00022 0.00000 0.00000 0.00034 0.00034 0.00012 D14 2.69686 0.00001 0.00000 -0.00004 -0.00004 2.69682 D15 -2.69717 0.00000 0.00000 0.00036 0.00036 -2.69681 D16 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-6.769621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1019 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,8) 2.1194 -DE/DX = 0.0 ! ! R6 R(2,10) 2.391 -DE/DX = 0.0 ! ! R7 R(2,11) 2.4022 -DE/DX = 0.0 ! ! R8 R(2,14) 1.1007 -DE/DX = 0.0 ! ! R9 R(3,4) 1.382 -DE/DX = -0.0001 ! ! R10 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,7) 2.1192 -DE/DX = 0.0 ! ! R12 R(3,9) 2.3907 -DE/DX = 0.0 ! ! R13 R(3,12) 2.402 -DE/DX = 0.0 ! ! R14 R(3,13) 1.1007 -DE/DX = 0.0 ! ! R15 R(4,16) 1.1019 -DE/DX = 0.0 ! ! R16 R(5,7) 2.5763 -DE/DX = 0.0 ! ! R17 R(6,8) 2.5766 -DE/DX = 0.0 ! ! R18 R(7,8) 1.3829 -DE/DX = 0.0001 ! ! R19 R(7,9) 1.1002 -DE/DX = 0.0 ! ! R20 R(7,12) 1.0996 -DE/DX = 0.0 ! ! R21 R(7,13) 2.3683 -DE/DX = 0.0 ! ! R22 R(8,10) 1.1002 -DE/DX = 0.0 ! ! R23 R(8,11) 1.0996 -DE/DX = 0.0 ! ! R24 R(8,14) 2.3689 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1865 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.6302 -DE/DX = 0.0 ! ! A3 A(4,1,15) 118.4068 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9904 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.2398 -DE/DX = 0.0 ! ! A6 A(6,2,14) 114.7585 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.9917 -DE/DX = 0.0 ! ! A8 A(4,3,13) 121.2393 -DE/DX = 0.0 ! ! A9 A(5,3,13) 114.764 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.185 -DE/DX = 0.0 ! ! A11 A(1,4,16) 118.4037 -DE/DX = 0.0 ! ! A12 A(3,4,16) 119.6298 -DE/DX = 0.0 ! ! A13 A(8,7,9) 119.9829 -DE/DX = 0.0 ! ! A14 A(8,7,12) 120.006 -DE/DX = 0.0 ! ! A15 A(9,7,12) 115.2921 -DE/DX = 0.0 ! ! A16 A(7,8,10) 119.9839 -DE/DX = 0.0 ! ! A17 A(7,8,11) 120.0048 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.295 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0882 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -34.6199 -DE/DX = 0.0 ! ! D3 D(15,1,2,6) -0.6577 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 155.6342 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0184 -DE/DX = 0.0 ! ! D6 D(2,1,4,16) -169.8541 -DE/DX = 0.0 ! ! D7 D(15,1,4,3) 169.8495 -DE/DX = 0.0 ! ! D8 D(15,1,4,16) 0.0138 -DE/DX = 0.0 ! ! D9 D(5,3,4,1) -169.0749 -DE/DX = 0.0 ! ! D10 D(5,3,4,16) 0.6381 -DE/DX = 0.0 ! ! D11 D(13,3,4,1) 34.6143 -DE/DX = 0.0 ! ! D12 D(13,3,4,16) -155.6728 -DE/DX = 0.0 ! ! D13 D(9,7,8,10) -0.0126 -DE/DX = 0.0 ! ! D14 D(9,7,8,11) 154.5188 -DE/DX = 0.0 ! ! D15 D(12,7,8,10) -154.5366 -DE/DX = 0.0 ! ! D16 D(12,7,8,11) -0.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260358 -0.698621 -0.259880 2 6 0 0.374008 -1.414614 0.522057 3 6 0 0.373991 1.413961 0.523574 4 6 0 1.260491 0.698787 -0.259006 5 1 0 0.265229 2.497926 0.379760 6 1 0 0.265190 -2.498412 0.377033 7 6 0 -1.450941 0.691703 -0.275711 8 6 0 -1.451184 -0.691168 -0.276266 9 1 0 -2.010270 1.241305 0.495986 10 1 0 -2.010519 -1.241196 0.495090 11 1 0 -1.278310 -1.240692 -1.212860 12 1 0 -1.277787 1.241946 -1.211855 13 1 0 0.060656 1.046340 1.512644 14 1 0 0.061120 -1.048247 1.511733 15 1 0 1.862730 -1.222396 -1.019440 16 1 0 1.862800 1.223345 -1.018078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381914 0.000000 3 C 2.421249 2.828576 0.000000 4 C 1.397408 2.421234 1.381951 0.000000 5 H 3.408420 3.916638 1.098859 2.153014 0.000000 6 H 2.152967 1.098859 3.916628 3.408409 4.996339 7 C 3.047030 2.898870 2.119172 2.711493 2.576301 8 C 2.711602 2.119439 2.898720 3.047205 3.680593 9 H 3.877067 3.569225 2.390663 3.400326 2.602018 10 H 3.400441 2.390977 3.568832 3.877074 4.378740 11 H 2.765293 2.402153 3.576658 3.334206 4.346977 12 H 3.333802 3.576617 2.402015 2.765104 2.547866 13 H 2.761523 2.671282 1.100720 2.167750 1.852668 14 H 2.167723 1.100720 2.671482 2.761546 3.728051 15 H 1.101873 2.151616 3.398178 2.152184 4.283756 16 H 2.152151 3.398139 2.151646 1.101875 2.476033 6 7 8 9 10 6 H 0.000000 7 C 3.680763 0.000000 8 C 2.576601 1.382871 0.000000 9 H 4.379195 1.100194 2.154855 0.000000 10 H 2.602572 2.154846 1.100171 2.482501 0.000000 11 H 2.547942 2.154576 1.099577 3.101004 1.858285 12 H 4.346910 1.099598 2.154605 1.858293 3.101057 13 H 3.727830 2.368314 2.916298 2.315241 3.249308 14 H 1.852612 2.916970 2.368863 3.250299 2.315703 15 H 2.475982 3.898375 3.437520 4.833887 4.158871 16 H 4.283710 3.437242 3.898479 4.158531 4.833864 11 12 13 14 15 11 H 0.000000 12 H 2.482638 0.000000 13 H 3.801541 3.041807 0.000000 14 H 3.042123 3.802051 2.094587 0.000000 15 H 3.147043 3.996605 3.847867 3.111746 0.000000 16 H 3.996997 3.146614 3.111850 3.847873 2.445742 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 1.255525 -0.698103 -0.286645 2 6 0 0.384424 -1.414160 0.512186 3 6 0 0.382935 1.414416 0.512292 4 6 0 1.254934 0.699305 -0.286471 5 1 0 0.270913 2.498250 0.370009 6 1 0 0.273470 -2.498088 0.369776 7 6 0 -1.456329 0.690801 -0.252156 8 6 0 -1.455849 -0.692070 -0.252016 9 1 0 -2.001330 1.240504 0.529654 10 1 0 -2.000281 -1.241997 0.530001 11 1 0 -1.300335 -1.241980 -1.191422 12 1 0 -1.301109 1.240658 -1.191666 13 1 0 0.088460 1.047134 1.507266 14 1 0 0.090016 -1.047452 1.507391 15 1 0 1.843778 -1.221951 -1.057143 16 1 0 1.842577 1.223790 -1.057003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765971 3.8580230 2.4539645 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17079 -1.10546 -0.89142 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61841 -0.58401 -0.53128 -0.51039 Alpha occ. eigenvalues -- -0.49733 -0.46887 -0.45569 -0.43862 -0.42474 Alpha occ. eigenvalues -- -0.32503 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16104 0.16358 0.16855 0.16976 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20524 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169178 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165107 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897596 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897607 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.212173 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212171 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895381 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895378 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891992 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890057 0.000000 0.000000 0.000000 14 H 0.000000 0.890059 0.000000 0.000000 15 H 0.000000 0.000000 0.878543 0.000000 16 H 0.000000 0.000000 0.000000 0.878548 Mulliken atomic charges: 1 1 C -0.165080 2 C -0.169178 3 C -0.169142 4 C -0.165107 5 H 0.102404 6 H 0.102393 7 C -0.212173 8 C -0.212171 9 H 0.104619 10 H 0.104622 11 H 0.108013 12 H 0.108008 13 H 0.109943 14 H 0.109941 15 H 0.121457 16 H 0.121452 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043623 2 C 0.043156 3 C 0.043205 4 C -0.043655 5 H 0.000000 6 H 0.000000 7 C 0.000454 8 C 0.000463 9 H 0.000000 10 H 0.000000 11 H 0.000000 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|24-Mar-2011|0||# opt=(ts,modred undant,noeigen) freq ram1 geom=connectivity||Title Card Required||0,1| C,1.2603575399,-0.6986205281,-0.2598796415|C,0.3740084647,-1.414614340 5,0.5220568894|C,0.3739909631,1.4139611692,0.5235742364|C,1.2604914457 ,0.6987869251,-0.2590056474|H,0.2652292041,2.4979257756,0.3797601617|H ,0.2651899411,-2.4984122423,0.3770328532|C,-1.4509413179,0.6917027896, -0.2757110928|C,-1.4511844114,-0.6911681284,-0.2762658067|H,-2.0102696 174,1.2413048928,0.4959864735|H,-2.0105188286,-1.2411962556,0.49508980 73|H,-1.2783097256,-1.2406918567,-1.212859584|H,-1.2777870379,1.241945 9919,-1.2118550047|H,0.0606563299,1.0463396001,1.5126444356|H,0.061120 0815,-1.0482466605,1.5117334631|H,1.8627302754,-1.2223960196,-1.019439 6821|H,1.8627997535,1.2233452973,-1.018078491||Version=IA32W-G03RevE.0 1|State=1-A|HF=0.111629|RMSD=0.000e+000|RMSF=3.792e-005|Thermal=0.|Dip ole=-0.2155287,0.0000195,0.0456465|PG=C01 [X(C6H10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 15:11:21 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\gn08\comp lab mod3\diels alder\frozen\am1ts1111.chk Charge = 0 Multiplicity = 1 C,0,1.2603575399,-0.6986205281,-0.2598796415 C,0,0.3740084647,-1.4146143405,0.5220568894 C,0,0.3739909631,1.4139611692,0.5235742364 C,0,1.2604914457,0.6987869251,-0.2590056474 H,0,0.2652292041,2.4979257756,0.3797601617 H,0,0.2651899411,-2.4984122423,0.3770328532 C,0,-1.4509413179,0.6917027896,-0.2757110928 C,0,-1.4511844114,-0.6911681284,-0.2762658067 H,0,-2.0102696174,1.2413048928,0.4959864735 H,0,-2.0105188286,-1.2411962556,0.4950898073 H,0,-1.2783097256,-1.2406918567,-1.212859584 H,0,-1.2777870379,1.2419459919,-1.2118550047 H,0,0.0606563299,1.0463396001,1.5126444356 H,0,0.0611200815,-1.0482466605,1.5117334631 H,0,1.8627302754,-1.2223960196,-1.0194396821 H,0,1.8627997535,1.2233452973,-1.018078491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3974 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1019 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.1194 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.391 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.4022 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.382 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(3,7) 2.1192 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.3907 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.402 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.1007 calculate D2E/DX2 analytically ! ! R15 R(4,16) 1.1019 calculate D2E/DX2 analytically ! ! R16 R(5,7) 2.5763 calculate D2E/DX2 analytically ! ! R17 R(6,8) 2.5766 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.3829 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.1002 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.0996 calculate D2E/DX2 analytically ! ! R21 R(7,13) 2.3683 calculate D2E/DX2 analytically ! ! R22 R(8,10) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(8,11) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.3689 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1865 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.6302 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 118.4068 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.9904 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.2398 calculate D2E/DX2 analytically ! ! A6 A(6,2,14) 114.7585 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 119.9917 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 121.2393 calculate D2E/DX2 analytically ! ! A9 A(5,3,13) 114.764 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.185 calculate D2E/DX2 analytically ! ! A11 A(1,4,16) 118.4037 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 119.6298 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 119.9829 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 120.006 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 115.2921 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 119.9839 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 120.0048 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 115.295 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.0882 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -34.6199 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,6) -0.6577 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 155.6342 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0184 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,16) -169.8541 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,3) 169.8495 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,16) 0.0138 calculate D2E/DX2 analytically ! ! D9 D(5,3,4,1) -169.0749 calculate D2E/DX2 analytically ! ! D10 D(5,3,4,16) 0.6381 calculate D2E/DX2 analytically ! ! D11 D(13,3,4,1) 34.6143 calculate D2E/DX2 analytically ! ! D12 D(13,3,4,16) -155.6728 calculate D2E/DX2 analytically ! ! D13 D(9,7,8,10) -0.0126 calculate D2E/DX2 analytically ! ! D14 D(9,7,8,11) 154.5188 calculate D2E/DX2 analytically ! ! D15 D(12,7,8,10) -154.5366 calculate D2E/DX2 analytically ! ! D16 D(12,7,8,11) -0.0052 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 1.260358 -0.698621 -0.259880 2 6 0 0.374008 -1.414614 0.522057 3 6 0 0.373991 1.413961 0.523574 4 6 0 1.260491 0.698787 -0.259006 5 1 0 0.265229 2.497926 0.379760 6 1 0 0.265190 -2.498412 0.377033 7 6 0 -1.450941 0.691703 -0.275711 8 6 0 -1.451184 -0.691168 -0.276266 9 1 0 -2.010270 1.241305 0.495986 10 1 0 -2.010519 -1.241196 0.495090 11 1 0 -1.278310 -1.240692 -1.212860 12 1 0 -1.277787 1.241946 -1.211855 13 1 0 0.060656 1.046340 1.512644 14 1 0 0.061120 -1.048247 1.511733 15 1 0 1.862730 -1.222396 -1.019440 16 1 0 1.862800 1.223345 -1.018078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381914 0.000000 3 C 2.421249 2.828576 0.000000 4 C 1.397408 2.421234 1.381951 0.000000 5 H 3.408420 3.916638 1.098859 2.153014 0.000000 6 H 2.152967 1.098859 3.916628 3.408409 4.996339 7 C 3.047030 2.898870 2.119172 2.711493 2.576301 8 C 2.711602 2.119439 2.898720 3.047205 3.680593 9 H 3.877067 3.569225 2.390663 3.400326 2.602018 10 H 3.400441 2.390977 3.568832 3.877074 4.378740 11 H 2.765293 2.402153 3.576658 3.334206 4.346977 12 H 3.333802 3.576617 2.402015 2.765104 2.547866 13 H 2.761523 2.671282 1.100720 2.167750 1.852668 14 H 2.167723 1.100720 2.671482 2.761546 3.728051 15 H 1.101873 2.151616 3.398178 2.152184 4.283756 16 H 2.152151 3.398139 2.151646 1.101875 2.476033 6 7 8 9 10 6 H 0.000000 7 C 3.680763 0.000000 8 C 2.576601 1.382871 0.000000 9 H 4.379195 1.100194 2.154855 0.000000 10 H 2.602572 2.154846 1.100171 2.482501 0.000000 11 H 2.547942 2.154576 1.099577 3.101004 1.858285 12 H 4.346910 1.099598 2.154605 1.858293 3.101057 13 H 3.727830 2.368314 2.916298 2.315241 3.249308 14 H 1.852612 2.916970 2.368863 3.250299 2.315703 15 H 2.475982 3.898375 3.437520 4.833887 4.158871 16 H 4.283710 3.437242 3.898479 4.158531 4.833864 11 12 13 14 15 11 H 0.000000 12 H 2.482638 0.000000 13 H 3.801541 3.041807 0.000000 14 H 3.042123 3.802051 2.094587 0.000000 15 H 3.147043 3.996605 3.847867 3.111746 0.000000 16 H 3.996997 3.146614 3.111850 3.847873 2.445742 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 1.255525 -0.698103 -0.286645 2 6 0 0.384424 -1.414160 0.512186 3 6 0 0.382935 1.414416 0.512292 4 6 0 1.254934 0.699305 -0.286471 5 1 0 0.270913 2.498250 0.370009 6 1 0 0.273470 -2.498088 0.369776 7 6 0 -1.456329 0.690801 -0.252156 8 6 0 -1.455849 -0.692070 -0.252016 9 1 0 -2.001330 1.240504 0.529654 10 1 0 -2.000281 -1.241997 0.530001 11 1 0 -1.300335 -1.241980 -1.191422 12 1 0 -1.301109 1.240658 -1.191666 13 1 0 0.088460 1.047134 1.507266 14 1 0 0.090016 -1.047452 1.507391 15 1 0 1.843778 -1.221951 -1.057143 16 1 0 1.842577 1.223790 -1.057003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765971 3.8580230 2.4539645 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 125.0025383889 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\gn08\comp lab mod3\diels alder\frozen\am1ts1111.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= 8.788252 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427501 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= 3.025943 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037712 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037604 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037508 Diff=-0.964D-04 RMSDP= 0.437D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037533 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037528 Diff=-0.538D-05 RMSDP= 0.634D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037522 Diff=-0.523D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037532 Diff= 0.951D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037527 Diff=-0.490D-05 RMSDP= 0.668D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037513 Diff=-0.140D-04 RMSDP= 0.758D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037522 Diff= 0.875D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037521 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.694D-06 DiagD=F ESCF= 3.037520 Diff=-0.441D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.449D-06 DiagD=F ESCF= 3.037520 Diff= 0.248D-06 RMSDP= 0.995D-06. It= 18 PL= 0.423D-06 DiagD=F ESCF= 3.037520 Diff= 0.152D-07 RMSDP= 0.685D-06. It= 19 PL= 0.210D-06 DiagD=F ESCF= 3.037520 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 3.037520 Diff=-0.134D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.117D-06 DiagD=F ESCF= 3.037520 Diff=-0.753D-09 RMSDP= 0.113D-05. It= 22 PL= 0.504D-06 DiagD=F ESCF= 3.037520 Diff=-0.268D-09 RMSDP= 0.445D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037520 Diff= 0.542D-09 RMSDP= 0.336D-06. It= 24 PL= 0.986D-07 DiagD=F ESCF= 3.037520 Diff=-0.553D-09 RMSDP= 0.937D-06. It= 25 PL= 0.428D-07 DiagD=F ESCF= 3.037520 Diff=-0.254D-08 RMSDP= 0.286D-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= 39 J= 7 Difference= 8.3673344894D-05 Max difference between analytic and numerical forces: I= 20 Difference= 9.1459386042D-05 Energy= 0.111629006848 NIter= 26. Dipole moment= -0.214632 -0.000069 0.049694 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17079 -1.10546 -0.89142 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61841 -0.58401 -0.53128 -0.51039 Alpha occ. eigenvalues -- -0.49733 -0.46887 -0.45569 -0.43862 -0.42474 Alpha occ. eigenvalues -- -0.32503 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16104 0.16358 0.16855 0.16976 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20524 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169178 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165107 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897596 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897607 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.212173 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212171 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895381 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895378 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891992 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890057 0.000000 0.000000 0.000000 14 H 0.000000 0.890059 0.000000 0.000000 15 H 0.000000 0.000000 0.878543 0.000000 16 H 0.000000 0.000000 0.000000 0.878548 Mulliken atomic charges: 1 1 C -0.165080 2 C -0.169178 3 C -0.169142 4 C -0.165107 5 H 0.102404 6 H 0.102393 7 C -0.212173 8 C -0.212171 9 H 0.104619 10 H 0.104622 11 H 0.108013 12 H 0.108008 13 H 0.109943 14 H 0.109941 15 H 0.121457 16 H 0.121452 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043623 2 C 0.043156 3 C 0.043205 4 C -0.043655 5 H 0.000000 6 H 0.000000 7 C 0.000454 8 C 0.000463 9 H 0.000000 10 H 0.000000 11 H 0.000000 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 -0.168838 2 C -0.032945 3 C -0.032893 4 C -0.168942 5 H 0.067366 6 H 0.067328 7 C -0.129123 8 C -0.129098 9 H 0.064649 10 H 0.064651 11 H 0.052470 12 H 0.052461 13 H 0.044925 14 H 0.044950 15 H 0.101546 16 H 0.101542 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067292 2 C 0.079333 3 C 0.079397 4 C -0.067400 5 H 0.000000 6 H 0.000000 7 C -0.012013 8 C -0.011977 9 H 0.000000 10 H 0.000000 11 H 0.000000 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 --- -955.4513 -7.7351 -6.2665 -3.7562 0.0209 0.2604 Low frequencies --- 0.4538 146.5084 246.7469 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3312888 1.4125875 1.2384604 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 -- -955.4512 146.5075 246.7469 Red. masses -- 6.2256 1.9520 4.8559 Frc consts -- 3.3485 0.0247 0.1742 IR Inten -- 5.6220 0.2701 0.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 2 6 0.31 -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 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 5 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 6 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 8 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 9 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 10 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 11 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 12 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 13 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 14 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 15 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 16 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 4 5 6 A A A Frequencies -- 272.2987 389.6572 422.0011 Red. masses -- 2.8220 2.8256 2.0646 Frc consts -- 0.1233 0.2528 0.2166 IR Inten -- 0.4641 0.0433 2.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -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 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 6 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 7 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 8 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 9 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 10 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 11 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 12 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 13 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 14 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 15 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 16 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 7 8 9 A A A Frequencies -- 506.0086 629.6067 685.1846 Red. masses -- 3.5545 2.0824 1.0990 Frc consts -- 0.5362 0.4863 0.3040 IR Inten -- 0.8548 0.5492 1.2942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.01 -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 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 6 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 7 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 8 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 9 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 10 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 11 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 12 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 13 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 14 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 15 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 16 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 10 11 12 A A A Frequencies -- 729.3783 816.7807 876.0138 Red. masses -- 1.1440 1.2529 1.0229 Frc consts -- 0.3586 0.4925 0.4625 IR Inten -- 20.3000 0.3707 0.3649 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 2 6 0.00 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 0.05 0.00 0.04 0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 6 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 0.01 0.00 0.02 7 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 8 6 -0.02 0.00 -0.02 0.04 0.01 0.02 -0.01 0.00 0.02 9 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 10 1 0.00 -0.02 -0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 11 1 0.01 0.01 -0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 12 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 13 1 0.25 0.14 0.15 0.36 0.12 0.18 0.04 -0.01 0.01 14 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 15 1 -0.31 0.03 -0.26 0.04 0.01 0.07 0.03 0.00 0.03 16 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 916.1417 923.1091 938.3081 Red. masses -- 1.2145 1.1525 1.0718 Frc consts -- 0.6006 0.5786 0.5560 IR Inten -- 2.1832 29.3454 0.9491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 6 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 7 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 8 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 9 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 10 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 11 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 12 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 13 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.05 0.00 0.02 14 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.03 15 1 0.07 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 16 1 0.07 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 16 17 18 A A A Frequencies -- 984.1555 992.5767 1046.1956 Red. masses -- 1.4584 1.2841 1.0832 Frc consts -- 0.8323 0.7454 0.6985 IR Inten -- 4.6503 2.4615 1.3653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -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 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.15 0.02 0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 6 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 8 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 9 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 10 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 -0.32 0.06 -0.17 11 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 12 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 13 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 14 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 15 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 16 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 19 20 21 A A A Frequencies -- 1088.5083 1100.4650 1100.9971 Red. masses -- 1.5738 1.2092 1.3579 Frc consts -- 1.0986 0.8628 0.9698 IR Inten -- 0.1031 34.7535 0.5987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 0.04 0.09 0.05 0.07 -0.02 0.05 -0.04 0.06 -0.02 3 6 -0.04 0.09 -0.05 0.05 0.01 0.04 0.06 0.06 0.03 4 6 -0.01 -0.06 0.08 0.00 0.02 -0.03 -0.02 -0.04 0.01 5 1 -0.21 0.11 0.36 -0.22 -0.04 -0.13 -0.42 0.00 0.00 6 1 0.21 0.11 -0.36 -0.31 0.04 -0.12 0.34 0.01 -0.03 7 6 -0.04 -0.01 -0.01 0.03 0.00 0.02 0.08 0.02 0.03 8 6 0.04 -0.01 0.01 0.05 -0.01 0.02 -0.07 0.01 -0.02 9 1 0.12 0.04 0.06 -0.28 -0.08 -0.14 -0.31 -0.11 -0.15 10 1 -0.12 0.04 -0.06 -0.34 0.10 -0.17 0.23 -0.09 0.11 11 1 -0.20 0.01 -0.04 -0.38 0.11 -0.12 0.25 -0.03 0.06 12 1 0.20 0.01 0.04 -0.31 -0.10 -0.10 -0.35 -0.05 -0.09 13 1 0.37 -0.22 -0.02 -0.31 -0.03 -0.09 -0.28 -0.19 -0.16 14 1 -0.37 -0.22 0.02 -0.36 0.07 -0.12 0.19 -0.18 0.13 15 1 0.01 -0.21 0.02 0.01 -0.03 0.00 0.00 -0.14 0.04 16 1 -0.01 -0.21 -0.02 0.01 0.06 0.01 0.00 -0.13 -0.04 22 23 24 A A A Frequencies -- 1170.4141 1208.2452 1267.9479 Red. masses -- 1.4783 1.1966 1.1693 Frc consts -- 1.1931 1.0292 1.1075 IR Inten -- 0.0808 0.2400 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 -0.01 0.04 0.02 2 6 -0.01 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 0.00 0.00 0.00 -0.05 -0.05 0.03 0.01 0.04 -0.02 5 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 0.01 0.05 6 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 0.01 -0.05 7 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 0.05 0.02 0.02 10 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 -0.05 0.02 -0.02 11 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 -0.01 0.00 0.00 12 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 0.01 0.00 0.00 13 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 -0.12 0.18 0.10 14 1 0.07 -0.03 0.03 0.01 0.10 -0.03 0.12 0.18 -0.10 15 1 0.01 0.00 0.00 0.22 0.62 -0.16 -0.26 -0.56 0.22 16 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 0.26 -0.56 -0.22 25 26 27 A A A Frequencies -- 1353.5841 1370.7535 1392.9830 Red. masses -- 1.1950 1.2499 1.1028 Frc consts -- 1.2900 1.3837 1.2608 IR Inten -- 0.0221 0.4060 0.7649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 2 6 0.02 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 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 5 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.21 -0.02 -0.40 6 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 7 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 8 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 9 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.18 0.13 10 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.18 -0.13 11 1 0.07 0.39 -0.17 0.11 0.26 -0.12 -0.07 -0.17 0.10 12 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.17 -0.10 13 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.39 -0.09 14 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.39 0.09 15 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.12 0.03 16 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.12 -0.03 28 29 30 A A A Frequencies -- 1395.3599 1484.0296 1540.8918 Red. masses -- 1.1155 1.8381 3.8058 Frc consts -- 1.2797 2.3852 5.3241 IR Inten -- 0.2606 0.9758 3.6612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 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 -0.02 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 5 1 -0.11 0.01 0.19 -0.20 -0.03 0.43 -0.22 0.00 0.09 6 1 0.11 0.01 -0.19 -0.20 0.03 0.43 -0.22 0.00 0.09 7 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 8 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 9 1 -0.03 -0.35 0.26 -0.05 0.04 -0.10 0.08 -0.11 0.33 10 1 0.03 -0.35 -0.26 -0.05 -0.04 -0.10 0.08 0.11 0.33 11 1 -0.16 -0.37 0.21 -0.08 -0.04 0.04 0.28 0.12 -0.18 12 1 0.16 -0.37 -0.21 -0.08 0.04 0.04 0.28 -0.12 -0.18 13 1 -0.08 0.19 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 14 1 0.08 0.19 -0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 15 1 0.02 0.07 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 16 1 -0.02 0.07 0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 31 32 33 A A A Frequencies -- 1689.4291 1720.5754 3144.6855 Red. masses -- 6.6522 8.8730 1.0978 Frc consts -- 11.1866 15.4764 6.3964 IR Inten -- 3.8830 0.0624 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.19 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 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.04 0.16 -0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 6 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 -0.01 -0.08 -0.01 7 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 8 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 9 1 0.05 0.03 0.02 0.13 0.03 -0.14 0.25 -0.26 -0.35 10 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 11 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 -0.06 0.24 0.37 12 1 0.01 0.01 0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 13 1 -0.06 -0.21 0.09 -0.12 -0.17 -0.01 -0.05 -0.06 0.16 14 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.16 15 1 0.05 0.36 0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 16 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 34 35 36 A A A Frequencies -- 3149.3183 3150.6721 3174.2221 Red. masses -- 1.0936 1.0910 1.1083 Frc consts -- 6.3905 6.3808 6.5794 IR Inten -- 3.0651 0.8884 7.5164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 -0.01 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 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.04 0.30 -0.02 -0.04 0.27 -0.02 -0.01 0.06 -0.01 6 1 -0.04 -0.30 -0.02 0.04 0.27 0.02 0.00 -0.04 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 8 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 9 1 -0.02 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 10 1 -0.02 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 11 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.21 -0.32 12 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.21 -0.32 13 1 0.16 0.18 -0.52 0.14 0.16 -0.45 0.00 0.01 -0.02 14 1 0.16 -0.18 -0.52 -0.14 0.15 0.45 0.00 0.00 0.00 15 1 -0.14 0.13 0.18 0.19 -0.17 -0.25 -0.05 0.04 0.06 16 1 -0.14 -0.13 0.18 -0.19 -0.17 0.25 -0.02 -0.02 0.03 37 38 39 A A A Frequencies -- 3174.2516 3183.0029 3187.2654 Red. masses -- 1.0855 1.0861 1.0508 Frc consts -- 6.4442 6.4835 6.2893 IR Inten -- 12.1648 42.1346 18.4441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 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 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 6 1 -0.03 -0.22 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 9 1 0.01 -0.01 -0.01 0.05 -0.04 -0.06 -0.19 0.18 0.29 10 1 0.01 0.02 -0.02 0.04 0.04 -0.06 -0.19 -0.18 0.28 11 1 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.09 -0.28 -0.49 12 1 0.00 -0.01 0.01 -0.01 -0.02 0.04 0.09 0.28 -0.50 13 1 -0.08 -0.09 0.26 0.07 0.07 -0.22 0.02 0.02 -0.06 14 1 0.08 -0.09 -0.26 0.07 -0.07 -0.22 0.02 -0.02 -0.06 15 1 0.32 -0.28 -0.42 0.35 -0.31 -0.45 0.04 -0.03 -0.05 16 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.03 -0.05 40 41 42 A A A Frequencies -- 3196.0561 3198.0821 3198.6700 Red. masses -- 1.0516 1.0549 1.0506 Frc consts -- 6.3289 6.3569 6.3334 IR Inten -- 1.6176 4.4768 41.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.45 -0.06 -0.07 0.62 -0.09 -0.04 0.37 -0.05 6 1 0.05 0.45 0.06 -0.06 -0.60 -0.09 0.04 0.40 0.06 7 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 8 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 9 1 0.15 -0.15 -0.22 -0.04 0.04 0.06 -0.18 0.17 0.26 10 1 -0.15 -0.15 0.22 -0.04 -0.03 0.05 0.18 0.18 -0.27 11 1 0.05 -0.17 -0.30 0.01 -0.02 -0.04 -0.06 0.19 0.34 12 1 -0.05 -0.17 0.30 0.01 0.03 -0.06 0.06 0.19 -0.33 13 1 -0.07 -0.10 0.24 -0.09 -0.13 0.29 -0.06 -0.09 0.21 14 1 0.07 -0.10 -0.25 -0.08 0.12 0.28 0.07 -0.09 -0.23 15 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 16 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 -- 412.36174 467.78913 735.43901 X 0.99964 -0.00023 -0.02694 Y 0.00023 1.00000 -0.00002 Z 0.02694 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37660 3.85802 2.45396 1 imaginary frequencies ignored. Zero-point vibrational energy 371805.8 (Joules/Mol) 88.86373 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 210.79 355.01 391.78 560.63 607.16 (Kelvin) 728.03 905.86 985.83 1049.41 1175.16 1260.39 1318.12 1328.15 1350.01 1415.98 1428.09 1505.24 1566.12 1583.32 1584.09 1683.96 1738.39 1824.29 1947.50 1972.21 2004.19 2007.61 2135.19 2217.00 2430.71 2475.52 4524.50 4531.16 4533.11 4566.99 4567.03 4579.63 4585.76 4598.41 4601.32 4602.17 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147792 Thermal correction to Enthalpy= 0.148736 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253242 Sum of electronic and thermal Energies= 0.259421 Sum of electronic and thermal Enthalpies= 0.260365 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.741 23.889 76.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.964 17.927 10.999 Vibration 1 0.617 1.906 2.717 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210283D-51 -51.677195 -118.991139 Total V=0 0.288598D+14 13.460293 30.993471 Vib (Bot) 0.533610D-64 -64.272776 -147.993537 Vib (Bot) 1 0.138540D+01 0.141574 0.325987 Vib (Bot) 2 0.792192D+00 -0.101170 -0.232951 Vib (Bot) 3 0.708907D+00 -0.149411 -0.344032 Vib (Bot) 4 0.460854D+00 -0.336436 -0.774673 Vib (Bot) 5 0.415450D+00 -0.381481 -0.878392 Vib (Bot) 6 0.323067D+00 -0.490708 -1.129896 Vib (V=0) 0.732339D+01 0.864712 1.991073 Vib (V=0) 1 0.197286D+01 0.295097 0.679486 Vib (V=0) 2 0.143679D+01 0.157392 0.362409 Vib (V=0) 3 0.136750D+01 0.135926 0.312981 Vib (V=0) 4 0.117999D+01 0.071878 0.165506 Vib (V=0) 5 0.115008D+01 0.060727 0.139828 Vib (V=0) 6 0.109529D+01 0.039530 0.091021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134829D+06 5.129784 11.811764 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011427 -0.000109272 0.000032634 2 6 0.000065041 0.000040380 -0.000049541 3 6 0.000087146 -0.000070080 -0.000066689 4 6 -0.000066413 0.000126468 0.000008524 5 1 -0.000001137 0.000005547 0.000021607 6 1 -0.000011107 -0.000006015 0.000014956 7 6 -0.000022746 0.000018812 -0.000007716 8 6 0.000006029 -0.000005198 0.000002873 9 1 -0.000008729 0.000022140 -0.000006827 10 1 -0.000007850 -0.000029644 0.000002342 11 1 -0.000004985 -0.000030536 -0.000015555 12 1 -0.000012714 0.000020001 -0.000010050 13 1 0.000012804 0.000021477 0.000031277 14 1 -0.000013682 -0.000008955 0.000014000 15 1 -0.000010952 0.000036235 0.000006953 16 1 0.000000721 -0.000031360 0.000021210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126468 RMS 0.000037961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086271 RMS 0.000022331 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 --- -0.07874 0.00811 0.01267 0.01405 0.01801 Eigenvalues --- 0.01985 0.02293 0.02373 0.02506 0.02628 Eigenvalues --- 0.02698 0.02916 0.02955 0.03439 0.08437 Eigenvalues --- 0.08992 0.09361 0.09949 0.10011 0.10486 Eigenvalues --- 0.11312 0.12031 0.12213 0.13094 0.13494 Eigenvalues --- 0.15393 0.18489 0.22268 0.33649 0.34380 Eigenvalues --- 0.34932 0.34940 0.35452 0.35778 0.35888 Eigenvalues --- 0.36457 0.38656 0.38673 0.48445 0.64272 Eigenvalues --- 0.69646 0.749141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12557 0.12799 0.00204 -0.02155 0.44121 R6 R7 R8 R9 R10 1 0.10589 0.09731 -0.00755 -0.12559 -0.02156 R11 R12 R13 R14 R15 1 0.44132 0.10570 0.09751 -0.00757 0.00200 R16 R17 R18 R19 R20 1 0.20015 0.20002 -0.15264 -0.01205 -0.01130 R21 R22 R23 R24 A1 1 0.04911 -0.01210 -0.01134 0.04930 0.02393 A2 A3 A4 A5 A6 1 0.01622 -0.04273 0.05984 0.04539 -0.00618 A7 A8 A9 A10 A11 1 0.05990 0.04544 -0.00629 0.02405 -0.04285 A12 A13 A14 A15 A16 1 0.01619 0.07370 0.07106 -0.01571 0.07367 A17 A18 D1 D2 D3 1 0.07104 -0.01575 -0.12375 0.15419 -0.10246 D4 D5 D6 D7 D8 1 0.17548 -0.00007 0.01525 -0.01532 -0.00001 D9 D10 D11 D12 D13 1 0.12379 0.10241 -0.15433 -0.17572 -0.00003 D14 D15 D16 1 0.32544 -0.32566 -0.00018 Angle between quadratic step and forces= 61.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025870 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 -0.00005 0.00000 -0.00007 -0.00007 2.61137 R2 2.64072 0.00004 0.00000 0.00009 0.00009 2.64081 R3 2.08224 -0.00003 0.00000 -0.00008 -0.00008 2.08216 R4 2.07654 0.00000 0.00000 0.00003 0.00003 2.07657 R5 4.00516 0.00001 0.00000 -0.00040 -0.00040 4.00476 R6 4.51829 0.00000 0.00000 -0.00029 -0.00029 4.51800 R7 4.53941 0.00001 0.00000 0.00009 0.00009 4.53950 R8 2.08006 0.00001 0.00000 0.00006 0.00006 2.08012 R9 2.61151 -0.00009 0.00000 -0.00014 -0.00014 2.61137 R10 2.07654 0.00000 0.00000 0.00003 0.00003 2.07657 R11 4.00466 0.00001 0.00000 0.00011 0.00011 4.00476 R12 4.51770 0.00001 0.00000 0.00030 0.00030 4.51800 R13 4.53915 0.00001 0.00000 0.00035 0.00035 4.53950 R14 2.08006 0.00001 0.00000 0.00006 0.00006 2.08012 R15 2.08224 -0.00003 0.00000 -0.00008 -0.00008 2.08216 R16 4.86850 0.00000 0.00000 0.00021 0.00021 4.86871 R17 4.86907 0.00000 0.00000 -0.00036 -0.00036 4.86871 R18 2.61325 0.00007 0.00000 0.00012 0.00012 2.61337 R19 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 R20 2.07794 0.00001 0.00000 0.00005 0.00005 2.07799 R21 4.47546 0.00002 0.00000 0.00086 0.00086 4.47633 R22 2.07902 0.00002 0.00000 0.00007 0.00007 2.07909 R23 2.07790 0.00002 0.00000 0.00009 0.00009 2.07799 R24 4.47650 0.00000 0.00000 -0.00017 -0.00017 4.47633 A1 2.11510 0.00001 0.00000 -0.00004 -0.00004 2.11506 A2 2.08794 0.00002 0.00000 0.00024 0.00024 2.08819 A3 2.06659 -0.00003 0.00000 -0.00024 -0.00024 2.06635 A4 2.09423 0.00002 0.00000 0.00015 0.00015 2.09437 A5 2.11603 0.00001 0.00000 0.00007 0.00007 2.11610 A6 2.00291 -0.00002 0.00000 -0.00027 -0.00027 2.00265 A7 2.09425 0.00001 0.00000 0.00012 0.00012 2.09437 A8 2.11602 0.00001 0.00000 0.00008 0.00008 2.11610 A9 2.00301 -0.00003 0.00000 -0.00036 -0.00036 2.00265 A10 2.11508 0.00001 0.00000 -0.00002 -0.00002 2.11506 A11 2.06653 -0.00002 0.00000 -0.00018 -0.00018 2.06635 A12 2.08793 0.00002 0.00000 0.00025 0.00025 2.08819 A13 2.09410 0.00002 0.00000 0.00013 0.00013 2.09422 A14 2.09450 0.00001 0.00000 0.00004 0.00004 2.09454 A15 2.01223 -0.00003 0.00000 -0.00025 -0.00025 2.01197 A16 2.09411 0.00002 0.00000 0.00011 0.00011 2.09422 A17 2.09448 0.00002 0.00000 0.00006 0.00006 2.09454 A18 2.01228 -0.00003 0.00000 -0.00030 -0.00030 2.01197 D1 2.95115 -0.00001 0.00000 0.00001 0.00001 2.95116 D2 -0.60423 0.00000 0.00000 -0.00019 -0.00019 -0.60442 D3 -0.01148 0.00000 0.00000 0.00027 0.00027 -0.01121 D4 2.71633 0.00001 0.00000 0.00006 0.00006 2.71639 D5 -0.00032 0.00001 0.00000 0.00032 0.00032 0.00000 D6 -2.96451 -0.00001 0.00000 -0.00004 -0.00004 -2.96455 D7 2.96443 0.00001 0.00000 0.00012 0.00012 2.96455 D8 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D9 -2.95091 -0.00001 0.00000 -0.00025 -0.00025 -2.95116 D10 0.01114 0.00000 0.00000 0.00007 0.00007 0.01121 D11 0.60413 0.00000 0.00000 0.00029 0.00029 0.60442 D12 -2.71700 0.00001 0.00000 0.00061 0.00061 -2.71639 D13 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D14 2.69686 0.00001 0.00000 -0.00019 -0.00019 2.69667 D15 -2.69717 0.00000 0.00000 0.00050 0.00050 -2.69667 D16 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-7.377381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1019 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,8) 2.1194 -DE/DX = 0.0 ! ! R6 R(2,10) 2.391 -DE/DX = 0.0 ! ! R7 R(2,11) 2.4022 -DE/DX = 0.0 ! ! R8 R(2,14) 1.1007 -DE/DX = 0.0 ! ! R9 R(3,4) 1.382 -DE/DX = -0.0001 ! ! R10 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,7) 2.1192 -DE/DX = 0.0 ! ! R12 R(3,9) 2.3907 -DE/DX = 0.0 ! ! R13 R(3,12) 2.402 -DE/DX = 0.0 ! ! R14 R(3,13) 1.1007 -DE/DX = 0.0 ! ! R15 R(4,16) 1.1019 -DE/DX = 0.0 ! ! R16 R(5,7) 2.5763 -DE/DX = 0.0 ! ! R17 R(6,8) 2.5766 -DE/DX = 0.0 ! ! R18 R(7,8) 1.3829 -DE/DX = 0.0001 ! ! R19 R(7,9) 1.1002 -DE/DX = 0.0 ! ! R20 R(7,12) 1.0996 -DE/DX = 0.0 ! ! R21 R(7,13) 2.3683 -DE/DX = 0.0 ! ! R22 R(8,10) 1.1002 -DE/DX = 0.0 ! ! R23 R(8,11) 1.0996 -DE/DX = 0.0 ! ! R24 R(8,14) 2.3689 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1865 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.6302 -DE/DX = 0.0 ! ! A3 A(4,1,15) 118.4068 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9904 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.2398 -DE/DX = 0.0 ! ! A6 A(6,2,14) 114.7585 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.9917 -DE/DX = 0.0 ! ! A8 A(4,3,13) 121.2393 -DE/DX = 0.0 ! ! A9 A(5,3,13) 114.764 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.185 -DE/DX = 0.0 ! ! A11 A(1,4,16) 118.4037 -DE/DX = 0.0 ! ! A12 A(3,4,16) 119.6298 -DE/DX = 0.0 ! ! A13 A(8,7,9) 119.9829 -DE/DX = 0.0 ! ! A14 A(8,7,12) 120.006 -DE/DX = 0.0 ! ! A15 A(9,7,12) 115.2921 -DE/DX = 0.0 ! ! A16 A(7,8,10) 119.9839 -DE/DX = 0.0 ! ! A17 A(7,8,11) 120.0048 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.295 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0882 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -34.6199 -DE/DX = 0.0 ! ! D3 D(15,1,2,6) -0.6577 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 155.6342 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0184 -DE/DX = 0.0 ! ! D6 D(2,1,4,16) -169.8541 -DE/DX = 0.0 ! ! D7 D(15,1,4,3) 169.8495 -DE/DX = 0.0 ! ! D8 D(15,1,4,16) 0.0138 -DE/DX = 0.0 ! ! D9 D(5,3,4,1) -169.0749 -DE/DX = 0.0 ! ! D10 D(5,3,4,16) 0.6381 -DE/DX = 0.0 ! ! D11 D(13,3,4,1) 34.6143 -DE/DX = 0.0 ! ! D12 D(13,3,4,16) -155.6728 -DE/DX = 0.0 ! ! D13 D(9,7,8,10) -0.0126 -DE/DX = 0.0 ! ! D14 D(9,7,8,11) 154.5188 -DE/DX = 0.0 ! ! D15 D(12,7,8,10) -154.5366 -DE/DX = 0.0 ! ! D16 D(12,7,8,11) -0.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|24-Mar-2011|0||#N Geom=AllChec k Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1 |C,1.2603575399,-0.6986205281,-0.2598796415|C,0.3740084647,-1.41461434 05,0.5220568894|C,0.3739909631,1.4139611692,0.5235742364|C,1.260491445 7,0.6987869251,-0.2590056474|H,0.2652292041,2.4979257756,0.3797601617| H,0.2651899411,-2.4984122423,0.3770328532|C,-1.4509413179,0.6917027896 ,-0.2757110928|C,-1.4511844114,-0.6911681284,-0.2762658067|H,-2.010269 6174,1.2413048928,0.4959864735|H,-2.0105188286,-1.2411962556,0.4950898 073|H,-1.2783097256,-1.2406918567,-1.212859584|H,-1.2777870379,1.24194 59919,-1.2118550047|H,0.0606563299,1.0463396001,1.5126444356|H,0.06112 00815,-1.0482466605,1.5117334631|H,1.8627302754,-1.2223960196,-1.01943 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 15:11:26 2011.