Entering Link 1 = C:\G03W\l1.exe PID= 2416. 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 17-Feb-2011 ****************************************** %chk=E:\3rd Year Comp Lab\Module 3\Cyclo Addition\cyclohexadiene optimisation.ch k --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(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=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------- cyclohexadiene am1 optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.44269 -1.4944 0.22018 H -3.21468 -1.99289 -0.32794 H -2.16961 -2.08194 1.07173 C -1.22103 -1.31637 -0.7022 H -1.51957 -0.8291 -1.60682 H -0.82097 -2.28243 -0.92935 C -0.15284 -0.4441 -0.02075 H 0.88702 -0.64759 -0.16966 C -0.54261 0.6028 0.74714 H 0.18802 1.27143 1.15212 C -2.04135 0.83815 1.02155 H -2.36838 1.75879 1.45787 C -2.94269 -0.12936 0.72309 H -3.98945 0.04701 0.85764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.5411 estimate D2E/DX2 ! ! R4 R(1,13) 1.5383 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.5383 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3556 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.5417 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.3556 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.6334 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6117 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.2656 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.722 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.0614 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5385 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.722 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.6117 estimate D2E/DX2 ! ! A9 A(1,4,7) 110.5385 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.6334 estimate D2E/DX2 ! ! A11 A(5,4,7) 108.0614 estimate D2E/DX2 ! ! A12 A(6,4,7) 110.2656 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.3553 estimate D2E/DX2 ! ! A14 A(4,7,9) 119.2886 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.3409 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0436 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8834 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0688 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0688 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8834 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0436 estimate D2E/DX2 ! ! A22 A(1,13,11) 119.2886 estimate D2E/DX2 ! ! A23 A(1,13,14) 120.3553 estimate D2E/DX2 ! ! A24 A(11,13,14) 120.3409 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 53.5574 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -66.2681 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 173.3829 estimate D2E/DX2 ! ! D4 D(2,1,13,11) -157.4415 estimate D2E/DX2 ! ! D5 D(2,1,13,14) 23.975 estimate D2E/DX2 ! ! D6 D(3,1,13,11) 82.7473 estimate D2E/DX2 ! ! D7 D(1,4,7,8) 144.0834 estimate D2E/DX2 ! ! D8 D(1,4,7,9) -37.3331 estimate D2E/DX2 ! ! D9 D(5,4,7,8) -95.8362 estimate D2E/DX2 ! ! D10 D(4,7,9,10) -174.2995 estimate D2E/DX2 ! ! D11 D(4,7,9,11) 4.9542 estimate D2E/DX2 ! ! D12 D(8,7,9,10) 4.2843 estimate D2E/DX2 ! ! D13 D(7,9,11,12) -167.9138 estimate D2E/DX2 ! ! D14 D(7,9,11,13) 12.8327 estimate D2E/DX2 ! ! D15 D(10,9,11,12) 11.3396 estimate D2E/DX2 ! ! D16 D(9,11,13,1) 4.9542 estimate D2E/DX2 ! ! D17 D(9,11,13,14) -176.4621 estimate D2E/DX2 ! ! D18 D(12,11,13,1) -174.2995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442687 -1.494404 0.220183 2 1 0 -3.214678 -1.992890 -0.327943 3 1 0 -2.169613 -2.081940 1.071730 4 6 0 -1.221034 -1.316375 -0.702202 5 1 0 -1.519569 -0.829096 -1.606821 6 1 0 -0.820972 -2.282426 -0.929348 7 6 0 -0.152843 -0.444097 -0.020751 8 1 0 0.887021 -0.647592 -0.169657 9 6 0 -0.542615 0.602801 0.747141 10 1 0 0.188020 1.271431 1.152119 11 6 0 -2.041350 0.838152 1.021553 12 1 0 -2.368378 1.758790 1.457875 13 6 0 -2.942694 -0.129358 0.723091 14 1 0 -3.989447 0.047010 0.857636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.749050 0.000000 4 C 1.541079 2.138308 2.152377 0.000000 5 H 2.152377 2.421434 3.027674 1.070000 0.000000 6 H 2.138308 2.485025 2.421434 1.070000 1.749050 7 C 2.530727 3.444991 2.818405 1.538270 2.128798 8 H 3.457748 4.319585 3.597417 2.274812 2.808925 9 C 2.878581 3.877285 3.155997 2.498816 2.923338 10 H 3.929245 4.942138 4.099999 3.481476 3.865207 11 C 2.498816 3.348527 2.923338 2.878581 3.155997 12 H 3.481476 4.240338 3.865207 3.929245 4.099999 13 C 1.538270 2.156710 2.128798 2.530727 2.818405 14 H 2.274812 2.483355 2.808925 3.457748 3.597417 6 7 8 9 10 6 H 0.000000 7 C 2.156710 0.000000 8 H 2.483355 1.070000 0.000000 9 C 3.348527 1.355572 2.108994 0.000000 10 H 4.240338 2.105908 2.432764 1.070000 0.000000 11 C 3.877285 2.509386 3.493103 1.541719 2.274833 12 H 4.942138 3.456536 4.363159 2.274833 2.620339 13 C 3.444991 2.904416 3.966394 2.509386 3.456536 14 H 4.319585 3.966394 5.031674 3.493103 4.363159 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.355572 2.105908 0.000000 14 H 2.108994 2.432764 1.070000 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260148 -0.725296 -1.197064 2 1 0 -0.146287 -1.233871 -2.046218 3 1 0 1.328568 -0.725679 -1.255195 4 6 0 -0.260148 0.725296 -1.197064 5 1 0 -1.328568 0.725679 -1.255195 6 1 0 0.146287 1.233871 -2.046218 7 6 0 0.147156 1.444733 0.100160 8 1 0 0.405672 2.482915 0.084431 9 6 0 0.147156 0.756683 1.268134 10 1 0 0.339301 1.265472 2.189608 11 6 0 -0.147156 -0.756683 1.268134 12 1 0 -0.339301 -1.265472 2.189608 13 6 0 -0.147156 -1.444733 0.100160 14 1 0 -0.405672 -2.482915 0.084431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005120 4.9030847 2.6467008 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.6143294946 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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: 16 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= 0.678D+00 DiagD=T ESCF= 7.158558 Diff= 0.282D+01 RMSDP= 0.250D+00. It= 2 PL= 0.530D-01 DiagD=T ESCF= 1.823325 Diff=-0.534D+01 RMSDP= 0.670D-02. It= 3 PL= 0.149D-01 DiagD=F ESCF= 1.428014 Diff=-0.395D+00 RMSDP= 0.294D-02. It= 4 PL= 0.152D-02 DiagD=F ESCF= 1.373687 Diff=-0.543D-01 RMSDP= 0.316D-03. It= 5 PL= 0.693D-03 DiagD=F ESCF= 1.388060 Diff= 0.144D-01 RMSDP= 0.149D-03. 3-point extrapolation. It= 6 PL= 0.328D-03 DiagD=F ESCF= 1.387943 Diff=-0.117D-03 RMSDP= 0.142D-03. It= 7 PL= 0.686D-02 DiagD=F ESCF= 1.368001 Diff=-0.199D-01 RMSDP= 0.160D-02. It= 8 PL= 0.354D-02 DiagD=F ESCF= 1.392255 Diff= 0.243D-01 RMSDP= 0.796D-03. It= 9 PL= 0.170D-02 DiagD=F ESCF= 1.388988 Diff=-0.327D-02 RMSDP= 0.777D-03. It= 10 PL= 0.684D-04 DiagD=F ESCF= 1.386901 Diff=-0.209D-02 RMSDP= 0.248D-04. It= 11 PL= 0.320D-04 DiagD=F ESCF= 1.387907 Diff= 0.101D-02 RMSDP= 0.122D-04. It= 12 PL= 0.158D-04 DiagD=F ESCF= 1.387906 Diff=-0.870D-06 RMSDP= 0.122D-04. It= 13 PL= 0.334D-05 DiagD=F ESCF= 1.387906 Diff=-0.597D-06 RMSDP= 0.116D-05. It= 14 PL= 0.154D-05 DiagD=F ESCF= 1.387906 Diff= 0.254D-06 RMSDP= 0.640D-06. 3-point extrapolation. It= 15 PL= 0.806D-06 DiagD=F ESCF= 1.387906 Diff=-0.239D-08 RMSDP= 0.767D-06. It= 16 PL= 0.570D-05 DiagD=F ESCF= 1.387906 Diff=-0.259D-07 RMSDP= 0.201D-05. It= 17 PL= 0.253D-05 DiagD=F ESCF= 1.387906 Diff= 0.361D-07 RMSDP= 0.114D-05. It= 18 PL= 0.143D-05 DiagD=F ESCF= 1.387906 Diff=-0.764D-08 RMSDP= 0.147D-05. It= 19 PL= 0.114D-06 DiagD=F ESCF= 1.387906 Diff=-0.814D-08 RMSDP= 0.363D-07. Energy= 0.051005596899 NIter= 20. Dipole moment= 0.000000 0.000000 -0.119604 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40013 -1.15296 -1.14395 -0.88558 -0.81945 Alpha occ. eigenvalues -- -0.65537 -0.63462 -0.55666 -0.53183 -0.51946 Alpha occ. eigenvalues -- -0.49026 -0.47547 -0.43399 -0.41606 -0.40808 Alpha occ. eigenvalues -- -0.33078 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16637 0.16965 0.17764 0.18475 Alpha virt. eigenvalues -- 0.18540 0.19122 0.19860 0.21090 0.21164 Alpha virt. eigenvalues -- 0.22317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.916085 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.908560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.908560 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.916085 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.166484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872164 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872105 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140274 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872105 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.166484 0.000000 14 H 0.000000 0.872164 Mulliken atomic charges: 1 1 C -0.124328 2 H 0.083915 3 H 0.091440 4 C -0.124328 5 H 0.091440 6 H 0.083915 7 C -0.166484 8 H 0.127836 9 C -0.140274 10 H 0.127895 11 C -0.140274 12 H 0.127895 13 C -0.166484 14 H 0.127836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051027 2 H 0.000000 3 H 0.000000 4 C 0.051027 5 H 0.000000 6 H 0.000000 7 C -0.038648 8 H 0.000000 9 C -0.012379 10 H 0.000000 11 C -0.012379 12 H 0.000000 13 C -0.038648 14 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 0.010205855 0.067213965 -0.009907267 2 1 -0.026280217 -0.015356533 -0.017066550 3 1 0.008620113 -0.019493040 0.028961492 4 6 0.014179588 0.028807923 0.060737742 5 1 -0.009365239 0.016558978 -0.030514678 6 1 0.014546657 -0.030846382 -0.007391583 7 6 -0.054067475 0.006728179 0.004380064 8 1 0.015697280 -0.007385449 -0.007930849 9 6 -0.065857556 -0.019848914 -0.008950933 10 1 0.006243715 0.014311132 0.011661576 11 6 0.050253519 -0.041594674 -0.023575056 12 1 0.002092339 0.018513518 0.005714594 13 6 0.052298282 -0.013694680 -0.008067874 14 1 -0.018566863 -0.003914025 0.001949321 ------------------------------------------------------------------- Cartesian Forces: Max 0.067213965 RMS 0.027406567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069456659 RMS 0.016623033 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 7.52782901D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06194271 RMS(Int)= 0.00550728 Iteration 2 RMS(Cart)= 0.00716862 RMS(Int)= 0.00045437 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00045431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03486 0.00000 0.09232 0.09232 2.11433 R2 2.02201 0.03595 0.00000 0.09552 0.09552 2.11753 R3 2.91222 -0.01463 0.00000 -0.04467 -0.04423 2.86799 R4 2.90691 -0.03642 0.00000 -0.12234 -0.12237 2.78454 R5 2.02201 0.03595 0.00000 0.09549 0.09552 2.11753 R6 2.02201 0.03486 0.00000 0.09235 0.09232 2.11433 R7 2.90691 -0.03676 0.00000 -0.12165 -0.12237 2.78454 R8 2.02201 0.01776 0.00000 0.04934 0.04934 2.07134 R9 2.56166 -0.02042 0.00000 -0.03822 -0.03821 2.52345 R10 2.02201 0.01762 0.00000 0.04839 0.04839 2.07040 R11 2.91343 -0.06946 0.00000 -0.24019 -0.23822 2.67520 R12 2.02201 0.01762 0.00000 0.04843 0.04839 2.07040 R13 2.56166 -0.02007 0.00000 -0.03864 -0.03821 2.52345 R14 2.02201 0.01776 0.00000 0.04932 0.04934 2.07134 A1 1.91346 -0.00102 0.00000 -0.00291 -0.00284 1.91062 A2 1.89563 0.00462 0.00000 0.01697 0.01687 1.91250 A3 1.92450 0.00297 0.00000 -0.00075 0.00122 1.92571 A4 1.91501 -0.00019 0.00000 -0.00056 -0.00072 1.91429 A5 1.88603 -0.00135 0.00000 -0.00661 -0.00913 1.87690 A6 1.92926 -0.00508 0.00000 -0.00635 -0.00577 1.92349 A7 1.91501 0.00068 0.00000 -0.00106 -0.00072 1.91429 A8 1.89563 0.00362 0.00000 0.01606 0.01687 1.91250 A9 1.92926 -0.00464 0.00000 -0.00476 -0.00577 1.92349 A10 1.91346 -0.00015 0.00000 -0.00191 -0.00284 1.91062 A11 1.88603 -0.00145 0.00000 -0.00734 -0.00913 1.87690 A12 1.92450 0.00191 0.00000 -0.00118 0.00122 1.92571 A13 2.10060 -0.00900 0.00000 -0.05199 -0.05230 2.04830 A14 2.08198 0.00447 0.00000 0.02478 0.02474 2.10672 A15 2.10034 0.00452 0.00000 0.02663 0.02669 2.12703 A16 2.09516 0.00724 0.00000 0.04107 0.04088 2.13604 A17 2.09236 0.00196 0.00000 0.00403 0.00049 2.09285 A18 2.09560 -0.00918 0.00000 -0.04532 -0.04250 2.05309 A19 2.09560 -0.00923 0.00000 -0.04418 -0.04250 2.05309 A20 2.09236 0.00205 0.00000 0.00264 0.00049 2.09285 A21 2.09516 0.00718 0.00000 0.04203 0.04088 2.13604 A22 2.08198 0.00478 0.00000 0.02230 0.02474 2.10672 A23 2.10060 -0.00914 0.00000 -0.05102 -0.05230 2.04830 A24 2.10034 0.00433 0.00000 0.02763 0.02669 2.12703 D1 0.93475 -0.00107 0.00000 -0.04854 -0.04683 0.88792 D2 -1.15660 -0.00348 0.00000 -0.05532 -0.05327 -1.20987 D3 3.02610 0.00038 0.00000 -0.04211 -0.04040 2.98571 D4 -2.74787 0.00004 0.00000 0.01895 0.04492 -2.70295 D5 0.41844 0.00092 0.00000 0.06907 0.07048 0.48892 D6 1.44421 0.00037 0.00000 0.02698 0.05321 1.49742 D7 2.51473 0.00265 0.00000 0.08835 0.08859 2.60332 D8 -0.65159 0.00241 0.00000 0.06168 0.06303 -0.58855 D9 -1.67266 -0.00018 0.00000 0.07967 0.07877 -1.59389 D10 -3.04210 -0.00045 0.00000 -0.02665 -0.02719 -3.06929 D11 0.08647 0.00048 0.00000 -0.04716 -0.06807 0.01840 D12 0.07477 -0.00088 0.00000 -0.05446 -0.05506 0.01971 D13 -2.93065 0.00083 0.00000 0.07768 0.03944 -2.89121 D14 0.22397 0.00156 0.00000 0.03395 0.07779 0.30176 D15 0.19791 0.00188 0.00000 0.05781 0.00109 0.19901 D16 0.08647 -0.00136 0.00000 -0.02015 -0.06807 0.01840 D17 -3.07984 -0.00243 0.00000 -0.07140 -0.09594 3.10740 D18 -3.04210 -0.00050 0.00000 -0.06322 -0.02719 -3.06929 Item Value Threshold Converged? Maximum Force 0.069457 0.000450 NO RMS Force 0.016623 0.000300 NO Maximum Displacement 0.173509 0.001800 NO RMS Displacement 0.066782 0.001200 NO Predicted change in Energy=-2.523182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.437844 -1.460652 0.213184 2 1 0 -3.259426 -1.950055 -0.367612 3 1 0 -2.182236 -2.091886 1.103034 4 6 0 -1.214063 -1.303609 -0.670578 5 1 0 -1.505654 -0.814064 -1.635433 6 1 0 -0.772270 -2.309687 -0.881435 7 6 0 -0.220549 -0.435348 -0.014611 8 1 0 0.836816 -0.627352 -0.230399 9 6 0 -0.608669 0.578754 0.762648 10 1 0 0.103314 1.281185 1.209894 11 6 0 -1.987613 0.813693 0.980368 12 1 0 -2.276561 1.777037 1.414922 13 6 0 -2.876950 -0.145832 0.712861 14 1 0 -3.948558 -0.009913 0.898959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118855 0.000000 3 H 1.120547 1.828457 0.000000 4 C 1.517675 2.166377 2.168972 0.000000 5 H 2.168972 2.444087 3.096739 1.120547 0.000000 6 H 2.166377 2.565014 2.444087 1.118855 1.828457 7 C 2.453475 3.413755 2.800262 1.473513 2.102852 8 H 3.408014 4.306690 3.610759 2.203903 2.737910 9 C 2.794095 3.833911 3.118380 2.442115 2.914673 10 H 3.868926 4.923156 4.075876 3.457285 3.882620 11 C 2.442115 3.327592 2.914673 2.794095 3.118380 12 H 3.457285 4.246725 3.882620 3.868926 4.075876 13 C 1.473513 2.137505 2.102852 2.453475 2.800262 14 H 2.203903 2.417283 2.737910 3.408014 3.610759 6 7 8 9 10 6 H 0.000000 7 C 2.137505 0.000000 8 H 2.417283 1.096107 0.000000 9 C 3.327592 1.335354 2.128441 0.000000 10 H 4.246725 2.133257 2.500997 1.095609 0.000000 11 C 3.833911 2.381723 3.394108 1.415657 2.154810 12 H 4.923156 3.341466 4.263952 2.154810 2.439613 13 C 3.413755 2.769387 3.861821 2.381723 3.341466 14 H 4.306690 3.861821 4.955451 3.394108 4.263952 11 12 13 14 11 C 0.000000 12 H 1.095609 0.000000 13 C 1.335354 2.133257 0.000000 14 H 2.128441 2.500997 1.096107 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700418 0.291973 -1.168872 2 1 0 1.277147 -0.117131 -2.035968 3 1 0 0.644018 1.408080 -1.251025 4 6 0 -0.700418 -0.291973 -1.168872 5 1 0 -0.644018 -1.408080 -1.251025 6 1 0 -1.277147 0.117131 -2.035968 7 6 0 -1.384447 0.026092 0.096900 8 1 0 -2.473338 0.147376 0.064382 9 6 0 -0.700418 0.102152 1.241230 10 1 0 -1.189344 0.270902 2.207063 11 6 0 0.700418 -0.102152 1.241230 12 1 0 1.189344 -0.270902 2.207063 13 6 0 1.384447 -0.026092 0.096900 14 1 0 2.473338 -0.147376 0.064382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2984286 5.1710735 2.8044616 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.6963718161 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.689D+00 DiagD=T ESCF= 70.546616 Diff= 0.662D+02 RMSDP= 0.250D+00. It= 2 PL= 0.603D-01 DiagD=T ESCF= 20.067641 Diff=-0.505D+02 RMSDP= 0.508D-01. It= 3 PL= 0.249D-01 DiagD=F ESCF= 5.702931 Diff=-0.144D+02 RMSDP= 0.464D-01. It= 4 PL= 0.952D-02 DiagD=F ESCF= -2.142515 Diff=-0.785D+01 RMSDP= 0.943D-02. It= 5 PL= 0.619D-02 DiagD=F ESCF= 0.936855 Diff= 0.308D+01 RMSDP= 0.365D-02. It= 6 PL= 0.943D-03 DiagD=F ESCF= 0.887677 Diff=-0.492D-01 RMSDP= 0.966D-03. It= 7 PL= 0.270D-03 DiagD=F ESCF= 0.884030 Diff=-0.365D-02 RMSDP= 0.201D-03. It= 8 PL= 0.893D-04 DiagD=F ESCF= 0.884468 Diff= 0.438D-03 RMSDP= 0.964D-04. It= 9 PL= 0.440D-04 DiagD=F ESCF= 0.884421 Diff=-0.474D-04 RMSDP= 0.873D-04. It= 10 PL= 0.149D-04 DiagD=F ESCF= 0.884392 Diff=-0.288D-04 RMSDP= 0.103D-04. It= 11 PL= 0.619D-05 DiagD=F ESCF= 0.884404 Diff= 0.119D-04 RMSDP= 0.465D-05. It= 12 PL= 0.412D-05 DiagD=F ESCF= 0.884404 Diff=-0.106D-06 RMSDP= 0.502D-05. It= 13 PL= 0.967D-06 DiagD=F ESCF= 0.884404 Diff=-0.861D-07 RMSDP= 0.354D-06. It= 14 PL= 0.750D-06 DiagD=F ESCF= 0.884404 Diff= 0.488D-07 RMSDP= 0.229D-06. It= 15 PL= 0.125D-06 DiagD=F ESCF= 0.884404 Diff=-0.189D-09 RMSDP= 0.677D-07. Energy= 0.032501875856 NIter= 16. Dipole moment= 0.000000 0.000000 -0.145410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002662869 -0.005435226 -0.008069468 2 1 -0.000367342 -0.002618929 0.000472888 3 1 -0.000891798 -0.004642150 0.000592204 4 6 -0.001258956 -0.010007638 -0.000105418 5 1 -0.000828723 -0.002132700 -0.004178561 6 1 -0.000562539 -0.001042634 -0.002411186 7 6 0.018115975 -0.003607932 -0.005593131 8 1 0.002536123 -0.001138012 -0.000741654 9 6 0.030236159 0.009964166 -0.001939311 10 1 0.003972162 0.001211427 0.002679348 11 6 -0.023960034 0.014749165 0.015021645 12 1 -0.002597851 0.004200161 0.000185349 13 6 -0.018859325 0.000680854 0.004043642 14 1 -0.002870983 -0.000180553 0.000043655 ------------------------------------------------------------------- Cartesian Forces: Max 0.030236159 RMS 0.008602666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041926965 RMS 0.008156556 Search for a local minimum. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1709661E-01 0.3046134E-01 0.5612560 Update second derivatives using D2CorL and points 1 2 Trust test= 7.33D-01 RLast= 4.66D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.04541287D-03. Quartic linear search produced a step of -0.21044. Iteration 1 RMS(Cart)= 0.10026077 RMS(Int)= 0.00587803 Iteration 2 RMS(Cart)= 0.00669924 RMS(Int)= 0.00147204 Iteration 3 RMS(Cart)= 0.00003872 RMS(Int)= 0.00147157 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11433 0.00117 -0.01943 0.02793 0.00850 2.12283 R2 2.11753 0.00288 -0.02010 0.03211 0.01201 2.12953 R3 2.86799 0.01057 0.00931 0.01233 0.01512 2.88311 R4 2.78454 0.01841 0.02575 0.00367 0.02737 2.81191 R5 2.11753 0.00288 -0.02010 0.03207 0.01201 2.12953 R6 2.11433 0.00117 -0.01943 0.02794 0.00850 2.12283 R7 2.78454 0.01819 0.02575 0.00483 0.02737 2.81191 R8 2.07134 0.00279 -0.01038 0.01777 0.00739 2.07873 R9 2.52345 0.02029 0.00804 0.01229 0.02057 2.54403 R10 2.07040 0.00445 -0.01018 0.02042 0.01024 2.08064 R11 2.67520 0.04193 0.05013 0.01749 0.06650 2.74170 R12 2.07040 0.00445 -0.01018 0.02042 0.01024 2.08064 R13 2.52345 0.02051 0.00804 0.01168 0.02057 2.54403 R14 2.07134 0.00279 -0.01038 0.01777 0.00739 2.07873 A1 1.91062 -0.00213 0.00060 -0.02733 -0.02735 1.88327 A2 1.91250 0.00040 -0.00355 -0.00810 -0.00695 1.90555 A3 1.92571 0.00030 -0.00026 -0.00698 0.00110 1.92681 A4 1.91429 -0.00355 0.00015 -0.00687 -0.01197 1.90232 A5 1.87690 -0.00142 0.00192 0.00214 -0.00582 1.87108 A6 1.92349 0.00628 0.00121 0.04684 0.04892 1.97241 A7 1.91429 -0.00159 0.00015 -0.00710 -0.01197 1.90232 A8 1.91250 -0.00068 -0.00355 -0.00737 -0.00695 1.90555 A9 1.92349 0.00670 0.00121 0.04881 0.04892 1.97241 A10 1.91062 -0.00234 0.00060 -0.02837 -0.02735 1.88327 A11 1.87690 -0.00118 0.00192 0.00106 -0.00582 1.87108 A12 1.92571 -0.00098 -0.00026 -0.00739 0.00110 1.92681 A13 2.04830 0.00010 0.01101 -0.02675 -0.01428 2.03402 A14 2.10672 -0.00144 -0.00521 0.02280 0.01470 2.12142 A15 2.12703 0.00153 -0.00562 0.00483 0.00056 2.12759 A16 2.13604 -0.00026 -0.00860 0.00750 -0.00145 2.13459 A17 2.09285 -0.00201 -0.00010 0.01057 0.00581 2.09866 A18 2.05309 0.00245 0.00894 -0.01510 -0.00316 2.04993 A19 2.05309 0.00238 0.00894 -0.01312 -0.00316 2.04993 A20 2.09285 -0.00200 -0.00010 0.01033 0.00581 2.09866 A21 2.13604 -0.00021 -0.00860 0.00961 -0.00145 2.13459 A22 2.10672 -0.00128 -0.00521 0.01905 0.01470 2.12142 A23 2.04830 -0.00005 0.01101 -0.02704 -0.01428 2.03402 A24 2.12703 0.00133 -0.00562 0.00482 0.00056 2.12759 D1 0.88792 -0.00068 0.00986 -0.19756 -0.18077 0.70715 D2 -1.20987 0.00360 0.01121 -0.15370 -0.13624 -1.34611 D3 2.98571 -0.00524 0.00850 -0.24045 -0.22530 2.76041 D4 -2.70295 0.00010 -0.00945 0.09179 0.12007 -2.58288 D5 0.48892 0.00024 -0.01483 0.16189 0.08846 0.57738 D6 1.49742 0.00336 -0.01120 0.12755 0.15579 1.65322 D7 2.60332 0.00003 -0.01864 0.12719 0.11381 2.71713 D8 -0.58855 0.00432 -0.01326 0.14679 0.14542 -0.44314 D9 -1.59389 0.00123 -0.01658 0.14714 0.12418 -1.46970 D10 -3.06929 -0.00285 0.00572 -0.07310 -0.07445 3.13944 D11 0.01840 0.00124 0.01432 -0.00698 -0.01740 0.00100 D12 0.01971 0.00159 0.01159 -0.05348 -0.04154 -0.02183 D13 -2.89121 -0.00206 -0.00830 0.05250 -0.00309 -2.89430 D14 0.30176 -0.00584 -0.01637 -0.09351 -0.05747 0.24429 D15 0.19901 0.00176 -0.00023 0.11616 0.05129 0.25030 D16 0.01840 0.00081 0.01432 0.03377 -0.01740 0.00100 D17 3.10740 0.00062 0.02019 -0.04044 0.01552 3.12292 D18 -3.06929 -0.00323 0.00572 -0.11873 -0.07445 3.13944 Item Value Threshold Converged? Maximum Force 0.041927 0.000450 NO RMS Force 0.008157 0.000300 NO Maximum Displacement 0.287958 0.001800 NO RMS Displacement 0.100149 0.001200 NO Predicted change in Energy=-4.618821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473079 -1.443353 0.170743 2 1 0 -3.289442 -1.851341 -0.484251 3 1 0 -2.316398 -2.166948 1.020312 4 6 0 -1.184161 -1.341902 -0.639250 5 1 0 -1.429253 -0.966445 -1.673110 6 1 0 -0.731170 -2.364754 -0.741690 7 6 0 -0.199353 -0.395269 -0.049186 8 1 0 0.857318 -0.562304 -0.305282 9 6 0 -0.587758 0.624826 0.738795 10 1 0 0.130244 1.331263 1.183406 11 6 0 -1.993886 0.825263 1.034734 12 1 0 -2.287288 1.790757 1.475182 13 6 0 -2.887887 -0.145518 0.768818 14 1 0 -3.957497 -0.029429 0.997946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123352 0.000000 3 H 1.126900 1.819377 0.000000 4 C 1.525678 2.171580 2.171822 0.000000 5 H 2.171822 2.378388 3.079409 1.126900 0.000000 6 H 2.171580 2.621950 2.378388 1.123352 1.819377 7 C 2.513300 3.443555 2.960498 1.487997 2.115662 8 H 3.477699 4.346178 3.795333 2.210643 2.694938 9 C 2.855606 3.863462 3.295671 2.474414 3.009576 10 H 3.937165 4.960272 4.272017 3.492212 3.983865 11 C 2.474414 3.339160 3.009576 2.855606 3.295671 12 H 3.492212 4.255416 3.983865 3.937165 4.272017 13 C 1.487997 2.154358 2.115662 2.513300 2.960498 14 H 2.210643 2.441838 2.694938 3.477699 3.795333 6 7 8 9 10 6 H 0.000000 7 C 2.154358 0.000000 8 H 2.441838 1.100019 0.000000 9 C 3.339160 1.346242 2.141873 0.000000 10 H 4.255416 2.146819 2.516034 1.101026 0.000000 11 C 3.863462 2.425887 3.442434 1.450845 2.188622 12 H 4.960272 3.385540 4.312250 2.188622 2.478050 13 C 3.443555 2.821298 3.918414 2.425887 3.385540 14 H 4.346178 3.918414 5.016454 3.442434 4.312250 11 12 13 14 11 C 0.000000 12 H 1.101026 0.000000 13 C 1.346242 2.146819 0.000000 14 H 2.141873 2.516034 1.100019 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722917 0.243544 -1.191265 2 1 0 1.283826 -0.265415 -2.020880 3 1 0 0.736491 1.352136 -1.393118 4 6 0 -0.722917 -0.243544 -1.191265 5 1 0 -0.736491 -1.352136 -1.393118 6 1 0 -1.283826 0.265415 -2.020880 7 6 0 -1.410433 -0.024672 0.110101 8 1 0 -2.507814 0.045495 0.080562 9 6 0 -0.722917 0.060235 1.264431 10 1 0 -1.218624 0.223918 2.233834 11 6 0 0.722917 -0.060235 1.264431 12 1 0 1.218624 -0.223918 2.233834 13 6 0 1.410433 0.024672 0.110101 14 1 0 2.507814 -0.045495 0.080562 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1374208 5.0488976 2.6877968 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2067486148 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.676D+00 DiagD=T ESCF= 6.628449 Diff= 0.229D+01 RMSDP= 0.250D+00. It= 2 PL= 0.520D-01 DiagD=T ESCF= 1.203133 Diff=-0.543D+01 RMSDP= 0.658D-02. It= 3 PL= 0.145D-01 DiagD=F ESCF= 0.813390 Diff=-0.390D+00 RMSDP= 0.305D-02. It= 4 PL= 0.175D-02 DiagD=F ESCF= 0.755175 Diff=-0.582D-01 RMSDP= 0.351D-03. It= 5 PL= 0.775D-03 DiagD=F ESCF= 0.770692 Diff= 0.155D-01 RMSDP= 0.168D-03. It= 6 PL= 0.352D-03 DiagD=F ESCF= 0.770525 Diff=-0.166D-03 RMSDP= 0.153D-03. It= 7 PL= 0.375D-04 DiagD=F ESCF= 0.770430 Diff=-0.955D-04 RMSDP= 0.118D-04. It= 8 PL= 0.158D-04 DiagD=F ESCF= 0.770470 Diff= 0.400D-04 RMSDP= 0.647D-05. 3-point extrapolation. It= 9 PL= 0.687D-05 DiagD=F ESCF= 0.770470 Diff=-0.234D-06 RMSDP= 0.688D-05. It= 10 PL= 0.978D-04 DiagD=F ESCF= 0.770449 Diff=-0.206D-04 RMSDP= 0.510D-04. It= 11 PL= 0.525D-04 DiagD=F ESCF= 0.770476 Diff= 0.267D-04 RMSDP= 0.279D-04. It= 12 PL= 0.238D-04 DiagD=F ESCF= 0.770471 Diff=-0.432D-05 RMSDP= 0.310D-04. It= 13 PL= 0.204D-05 DiagD=F ESCF= 0.770468 Diff=-0.359D-05 RMSDP= 0.188D-05. It= 14 PL= 0.107D-05 DiagD=F ESCF= 0.770470 Diff= 0.168D-05 RMSDP= 0.107D-05. 3-point extrapolation. It= 15 PL= 0.551D-06 DiagD=F ESCF= 0.770470 Diff=-0.633D-08 RMSDP= 0.129D-05. It= 16 PL= 0.374D-05 DiagD=F ESCF= 0.770469 Diff=-0.702D-07 RMSDP= 0.345D-05. It= 17 PL= 0.170D-05 DiagD=F ESCF= 0.770470 Diff= 0.976D-07 RMSDP= 0.194D-05. It= 18 PL= 0.950D-06 DiagD=F ESCF= 0.770470 Diff=-0.206D-07 RMSDP= 0.249D-05. It= 19 PL= 0.137D-06 DiagD=F ESCF= 0.770470 Diff=-0.219D-07 RMSDP= 0.324D-07. Energy= 0.028314788880 NIter= 20. Dipole moment= 0.000000 0.000000 -0.157803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003321222 0.001876309 0.001027061 2 1 0.001217433 0.000720504 0.001294177 3 1 -0.001165407 -0.000799566 -0.001543982 4 6 -0.002088586 0.002977409 0.001542319 5 1 0.000442902 -0.002045423 0.000037949 6 1 -0.000569748 0.001829870 0.000055898 7 6 -0.001555411 -0.000012013 0.003503450 8 1 -0.000781756 0.000087518 -0.000185173 9 6 0.001310686 -0.001725464 -0.003023941 10 1 -0.000632316 -0.000445278 -0.001331165 11 6 -0.002441313 -0.002726569 0.000667197 12 1 0.000137316 -0.001503871 0.000299358 13 6 0.002102176 0.002164993 -0.002363740 14 1 0.000702800 -0.000398421 0.000020593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503450 RMS 0.001621574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004338616 RMS 0.001300090 Search for a local minimum. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5008336E-03 0.1046372E-01 0.4786383E-01 Update second derivatives using D2CorL and points 2 3 Trust test= 9.07D-01 RLast= 4.83D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.56693764D-04. Quartic linear search produced a step of 0.00275. Iteration 1 RMS(Cart)= 0.06620784 RMS(Int)= 0.00195024 Iteration 2 RMS(Cart)= 0.00234550 RMS(Int)= 0.00042243 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00042243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12283 -0.00190 0.00002 -0.00432 -0.00430 2.11853 R2 2.12953 -0.00081 0.00003 -0.00132 -0.00129 2.12824 R3 2.88311 -0.00391 0.00004 -0.01148 -0.01376 2.86935 R4 2.81191 -0.00274 0.00008 -0.00711 -0.00786 2.80405 R5 2.12953 -0.00081 0.00003 -0.00133 -0.00129 2.12824 R6 2.12283 -0.00190 0.00002 -0.00432 -0.00430 2.11853 R7 2.81191 -0.00267 0.00008 -0.00684 -0.00786 2.80405 R8 2.07873 -0.00072 0.00002 -0.00141 -0.00139 2.07734 R9 2.54403 -0.00428 0.00006 -0.00691 -0.00695 2.53708 R10 2.08064 -0.00124 0.00003 -0.00259 -0.00256 2.07808 R11 2.74170 -0.00005 0.00018 0.00159 0.00111 2.74280 R12 2.08064 -0.00124 0.00003 -0.00259 -0.00256 2.07808 R13 2.54403 -0.00434 0.00006 -0.00705 -0.00695 2.53708 R14 2.07873 -0.00072 0.00002 -0.00141 -0.00139 2.07734 A1 1.88327 -0.00116 -0.00008 -0.01504 -0.01519 1.86808 A2 1.90555 -0.00033 -0.00002 -0.00705 -0.00514 1.90041 A3 1.92681 -0.00039 0.00000 -0.00955 -0.00686 1.91995 A4 1.90232 0.00067 -0.00003 0.00455 0.00239 1.90471 A5 1.87108 0.00095 -0.00002 0.01088 0.00723 1.87832 A6 1.97241 0.00023 0.00013 0.01531 0.01613 1.98854 A7 1.90232 0.00041 -0.00003 0.00496 0.00239 1.90471 A8 1.90555 0.00002 -0.00002 -0.00841 -0.00514 1.90041 A9 1.97241 -0.00001 0.00013 0.01507 0.01613 1.98854 A10 1.88327 -0.00056 -0.00008 -0.01257 -0.01519 1.86808 A11 1.87108 0.00057 -0.00002 0.01084 0.00723 1.87832 A12 1.92681 -0.00043 0.00000 -0.01060 -0.00686 1.91995 A13 2.03402 -0.00018 -0.00004 -0.00622 -0.00561 2.02841 A14 2.12142 -0.00016 0.00004 0.00797 0.00649 2.12791 A15 2.12759 0.00032 0.00000 -0.00242 -0.00215 2.12545 A16 2.13459 -0.00032 0.00000 -0.00466 -0.00410 2.13048 A17 2.09866 -0.00004 0.00002 0.00560 0.00397 2.10264 A18 2.04993 0.00036 -0.00001 -0.00096 0.00010 2.05003 A19 2.04993 0.00039 -0.00001 -0.00078 0.00010 2.05003 A20 2.09866 -0.00009 0.00002 0.00517 0.00397 2.10264 A21 2.13459 -0.00029 0.00000 -0.00447 -0.00410 2.13048 A22 2.12142 -0.00028 0.00004 0.00711 0.00649 2.12791 A23 2.03402 -0.00012 -0.00004 -0.00599 -0.00561 2.02841 A24 2.12759 0.00038 0.00000 -0.00223 -0.00215 2.12545 D1 0.70715 -0.00060 -0.00050 -0.11463 -0.11242 0.59474 D2 -1.34611 -0.00017 -0.00038 -0.09755 -0.09265 -1.43876 D3 2.76041 -0.00180 -0.00062 -0.13414 -0.13218 2.62823 D4 -2.58288 -0.00063 0.00033 0.03646 0.04725 -2.53563 D5 0.57738 0.00053 0.00024 0.10249 0.08495 0.66234 D6 1.65322 0.00042 0.00043 0.05332 0.06493 1.71815 D7 2.71713 -0.00006 0.00031 0.08236 0.08462 2.80174 D8 -0.44314 -0.00060 0.00040 0.04189 0.04691 -0.39622 D9 -1.46970 0.00082 0.00034 0.10490 0.10263 -1.36707 D10 3.13944 0.00080 -0.00020 0.04188 0.03903 -3.10471 D11 0.00100 0.00070 -0.00005 0.05144 0.04502 0.04602 D12 -0.02183 0.00022 -0.00011 -0.00081 -0.00079 -0.02261 D13 -2.89430 -0.00042 -0.00001 -0.08195 -0.09049 -2.98479 D14 0.24429 -0.00102 -0.00016 -0.10895 -0.09622 0.14808 D15 0.25030 -0.00051 0.00014 -0.07283 -0.08476 0.16553 D16 0.00100 0.00124 -0.00005 0.06252 0.04502 0.04602 D17 3.12292 0.00001 0.00004 -0.00709 0.00520 3.12812 D18 3.13944 0.00062 -0.00020 0.03418 0.03903 -3.10471 Item Value Threshold Converged? Maximum Force 0.004339 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.183617 0.001800 NO RMS Displacement 0.065631 0.001200 NO Predicted change in Energy=-5.258615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484947 -1.425710 0.145909 2 1 0 -3.289232 -1.777642 -0.551291 3 1 0 -2.398461 -2.194278 0.964560 4 6 0 -1.171733 -1.357340 -0.613249 5 1 0 -1.376532 -1.054654 -1.678520 6 1 0 -0.716927 -2.381543 -0.644524 7 6 0 -0.200337 -0.387561 -0.049600 8 1 0 0.850900 -0.529945 -0.337780 9 6 0 -0.590356 0.645118 0.714555 10 1 0 0.123583 1.384595 1.105372 11 6 0 -1.988719 0.815085 1.064328 12 1 0 -2.276725 1.752792 1.561351 13 6 0 -2.884169 -0.142460 0.774932 14 1 0 -3.945970 -0.041671 1.041093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121079 0.000000 3 H 1.126217 1.806893 0.000000 4 C 1.518396 2.159698 2.166751 0.000000 5 H 2.166751 2.334904 3.054334 1.126217 0.000000 6 H 2.159698 2.643888 2.334904 1.121079 1.806893 7 C 2.517026 3.424221 3.020678 1.483840 2.117033 8 H 3.487725 4.329321 3.876138 2.202614 2.652237 9 C 2.863767 3.841361 3.375488 2.472023 3.038768 10 H 3.952571 4.938783 4.380511 3.485643 3.993788 11 C 2.472023 3.320209 3.038768 2.863767 3.375488 12 H 3.485643 4.237026 3.993788 3.952571 4.380511 13 C 1.483840 2.144006 2.117033 2.517026 3.020678 14 H 2.202614 2.445524 2.652237 3.487725 3.876138 6 7 8 9 10 6 H 0.000000 7 C 2.144006 0.000000 8 H 2.445524 1.099282 0.000000 9 C 3.320209 1.342562 2.136680 0.000000 10 H 4.237026 2.139959 2.505423 1.099670 0.000000 11 C 3.841361 2.426005 3.440705 1.451430 2.188115 12 H 4.938783 3.389346 4.312729 2.188115 2.470823 13 C 3.424221 2.818312 3.916506 2.426005 3.389346 14 H 4.329321 3.916506 5.014944 3.440705 4.312729 11 12 13 14 11 C 0.000000 12 H 1.099670 0.000000 13 C 1.342562 2.139959 0.000000 14 H 2.136680 2.505423 1.099282 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725515 0.223628 -1.193027 2 1 0 1.278159 -0.337410 -1.990924 3 1 0 0.775106 1.315846 -1.463150 4 6 0 -0.725515 -0.223628 -1.193027 5 1 0 -0.775106 -1.315846 -1.463150 6 1 0 -1.278159 0.337410 -1.990924 7 6 0 -1.408175 -0.052576 0.113303 8 1 0 -2.507133 -0.041211 0.089186 9 6 0 -0.725515 0.017023 1.267255 10 1 0 -1.230544 0.109564 2.239704 11 6 0 0.725515 -0.017023 1.267255 12 1 0 1.230544 -0.109564 2.239704 13 6 0 1.408175 0.052576 0.113303 14 1 0 2.507133 0.041211 0.089186 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1514961 5.0576659 2.6748249 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2921406319 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.674D+00 DiagD=T ESCF= 6.419145 Diff= 0.208D+01 RMSDP= 0.250D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 1.166741 Diff=-0.525D+01 RMSDP= 0.637D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 0.796447 Diff=-0.370D+00 RMSDP= 0.290D-02. It= 4 PL= 0.175D-02 DiagD=F ESCF= 0.742956 Diff=-0.535D-01 RMSDP= 0.329D-03. It= 5 PL= 0.770D-03 DiagD=F ESCF= 0.757311 Diff= 0.144D-01 RMSDP= 0.162D-03. It= 6 PL= 0.348D-03 DiagD=F ESCF= 0.757159 Diff=-0.151D-03 RMSDP= 0.152D-03. It= 7 PL= 0.366D-04 DiagD=F ESCF= 0.757067 Diff=-0.928D-04 RMSDP= 0.137D-04. It= 8 PL= 0.154D-04 DiagD=F ESCF= 0.757105 Diff= 0.380D-04 RMSDP= 0.757D-05. 3-point extrapolation. It= 9 PL= 0.677D-05 DiagD=F ESCF= 0.757104 Diff=-0.315D-06 RMSDP= 0.813D-05. It= 10 PL= 0.843D-04 DiagD=F ESCF= 0.757084 Diff=-0.206D-04 RMSDP= 0.517D-04. It= 11 PL= 0.447D-04 DiagD=F ESCF= 0.757111 Diff= 0.270D-04 RMSDP= 0.286D-04. It= 12 PL= 0.205D-04 DiagD=F ESCF= 0.757106 Diff=-0.446D-05 RMSDP= 0.319D-04. It= 13 PL= 0.198D-05 DiagD=F ESCF= 0.757102 Diff=-0.377D-05 RMSDP= 0.188D-05. It= 14 PL= 0.105D-05 DiagD=F ESCF= 0.757104 Diff= 0.177D-05 RMSDP= 0.107D-05. 3-point extrapolation. It= 15 PL= 0.545D-06 DiagD=F ESCF= 0.757104 Diff=-0.630D-08 RMSDP= 0.126D-05. It= 16 PL= 0.416D-05 DiagD=F ESCF= 0.757104 Diff=-0.926D-07 RMSDP= 0.386D-05. It= 17 PL= 0.190D-05 DiagD=F ESCF= 0.757104 Diff= 0.127D-06 RMSDP= 0.216D-05. It= 18 PL= 0.103D-05 DiagD=F ESCF= 0.757104 Diff=-0.255D-07 RMSDP= 0.273D-05. It= 19 PL= 0.115D-06 DiagD=F ESCF= 0.757104 Diff=-0.263D-07 RMSDP= 0.403D-07. Energy= 0.027823613225 NIter= 20. Dipole moment= 0.000000 0.000000 -0.162524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212538 -0.000249326 0.000972058 2 1 -0.000947241 -0.000093132 -0.000342291 3 1 -0.000600231 -0.000236801 0.000016524 4 6 0.000292337 0.000563549 -0.000805720 5 1 0.000456517 -0.000329096 -0.000316090 6 1 0.000752763 -0.000672659 -0.000063091 7 6 -0.000240941 0.000639642 -0.001385860 8 1 0.000351100 -0.000467167 0.000175641 9 6 -0.000844678 0.000429271 0.001705084 10 1 -0.000072023 0.000082177 -0.000107591 11 6 0.001266719 0.001232589 -0.000825357 12 1 0.000074641 -0.000071869 0.000113049 13 6 0.000182332 -0.000870426 0.001263691 14 1 -0.000458757 0.000043250 -0.000400047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705084 RMS 0.000657583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001938887 RMS 0.000498547 Search for a local minimum. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6195081E-04 0.2594136E-02 0.2388110E-01 Update second derivatives using D2CorL and points 3 4 Trust test= 9.34D-01 RLast= 3.25D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 3.54208943D-05. Quartic linear search produced a step of 0.02325. Iteration 1 RMS(Cart)= 0.03711867 RMS(Int)= 0.00073332 Iteration 2 RMS(Cart)= 0.00080978 RMS(Int)= 0.00018696 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11853 0.00092 -0.00010 0.00166 0.00156 2.12009 R2 2.12824 0.00013 -0.00003 0.00039 0.00036 2.12860 R3 2.86935 0.00194 -0.00032 0.00393 0.00330 2.87265 R4 2.80405 0.00046 -0.00018 -0.00061 -0.00146 2.80259 R5 2.12824 0.00013 -0.00003 0.00039 0.00036 2.12860 R6 2.11853 0.00092 -0.00010 0.00166 0.00156 2.12009 R7 2.80405 0.00046 -0.00018 -0.00083 -0.00146 2.80259 R8 2.07734 0.00035 -0.00003 0.00071 0.00068 2.07802 R9 2.53708 0.00110 -0.00016 -0.00049 -0.00056 2.53651 R10 2.07808 -0.00003 -0.00006 -0.00056 -0.00062 2.07745 R11 2.74280 -0.00090 0.00003 -0.00580 -0.00606 2.73674 R12 2.07808 -0.00003 -0.00006 -0.00057 -0.00062 2.07745 R13 2.53708 0.00110 -0.00016 -0.00037 -0.00056 2.53651 R14 2.07734 0.00035 -0.00003 0.00071 0.00068 2.07802 A1 1.86808 -0.00030 -0.00035 -0.00745 -0.00787 1.86021 A2 1.90041 0.00040 -0.00012 -0.00070 -0.00054 1.89987 A3 1.91995 0.00008 -0.00016 -0.00647 -0.00751 1.91244 A4 1.90471 0.00034 0.00006 0.00428 0.00458 1.90930 A5 1.87832 -0.00021 0.00017 0.00105 0.00278 1.88110 A6 1.98854 -0.00032 0.00037 0.00842 0.00760 1.99614 A7 1.90471 0.00070 0.00006 0.00557 0.00458 1.90930 A8 1.90041 0.00051 -0.00012 -0.00138 -0.00054 1.89987 A9 1.98854 -0.00031 0.00037 0.00760 0.00760 1.99614 A10 1.86808 -0.00038 -0.00035 -0.00673 -0.00787 1.86021 A11 1.87832 -0.00035 0.00017 0.00145 0.00278 1.88110 A12 1.91995 -0.00017 -0.00016 -0.00725 -0.00751 1.91244 A13 2.02841 -0.00039 -0.00013 -0.00414 -0.00413 2.02427 A14 2.12791 0.00041 0.00015 0.00612 0.00569 2.13360 A15 2.12545 0.00002 -0.00005 -0.00031 -0.00040 2.12505 A16 2.13048 0.00004 -0.00010 -0.00045 -0.00054 2.12994 A17 2.10264 0.00001 0.00009 0.00097 0.00197 2.10461 A18 2.05003 -0.00005 0.00000 -0.00053 -0.00161 2.04842 A19 2.05003 -0.00006 0.00000 -0.00058 -0.00161 2.04842 A20 2.10264 0.00002 0.00009 0.00142 0.00197 2.10461 A21 2.13048 0.00004 -0.00010 -0.00052 -0.00054 2.12994 A22 2.12791 0.00041 0.00015 0.00700 0.00569 2.13360 A23 2.02841 -0.00039 -0.00013 -0.00413 -0.00413 2.02427 A24 2.12545 0.00001 -0.00005 -0.00030 -0.00040 2.12505 D1 0.59474 -0.00034 -0.00261 -0.08112 -0.08413 0.51060 D2 -1.43876 -0.00055 -0.00215 -0.07540 -0.07697 -1.51572 D3 2.62823 -0.00029 -0.00307 -0.08805 -0.09130 2.53693 D4 -2.53563 0.00015 0.00110 0.06041 0.04565 -2.48998 D5 0.66234 -0.00050 0.00197 0.00957 0.01361 0.67594 D6 1.71815 0.00059 0.00151 0.07215 0.05743 1.77558 D7 2.80174 -0.00038 0.00197 0.01081 0.01260 2.81434 D8 -0.39622 0.00042 0.00109 0.04384 0.04465 -0.35157 D9 -1.36707 0.00006 0.00239 0.02376 0.02538 -1.34169 D10 -3.10471 -0.00031 0.00091 -0.00969 -0.00867 -3.11339 D11 0.04602 -0.00024 0.00105 -0.00811 0.00524 0.05126 D12 -0.02261 0.00052 -0.00002 0.02507 0.02510 0.00249 D13 -2.98479 -0.00011 -0.00210 -0.04194 -0.01919 -3.00397 D14 0.14808 0.00030 -0.00224 -0.00266 -0.03246 0.11562 D15 0.16553 -0.00005 -0.00197 -0.04044 -0.00591 0.15962 D16 0.04602 -0.00034 0.00105 -0.02568 0.00524 0.05126 D17 3.12812 0.00034 0.00012 0.02787 0.03901 -3.11605 D18 -3.10471 0.00010 0.00091 0.01546 -0.00867 -3.11339 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.108056 0.001800 NO RMS Displacement 0.036318 0.001200 NO Predicted change in Energy=-8.295349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491796 -1.419889 0.136098 2 1 0 -3.295644 -1.729454 -0.582699 3 1 0 -2.444673 -2.218479 0.929081 4 6 0 -1.165303 -1.364815 -0.604313 5 1 0 -1.350988 -1.111835 -1.686123 6 1 0 -0.699208 -2.385211 -0.589549 7 6 0 -0.204487 -0.371833 -0.065507 8 1 0 0.847955 -0.516609 -0.349432 9 6 0 -0.594341 0.660039 0.699298 10 1 0 0.117364 1.408773 1.075357 11 6 0 -1.982531 0.808839 1.084177 12 1 0 -2.267972 1.738594 1.596649 13 6 0 -2.877657 -0.148886 0.795762 14 1 0 -3.940600 -0.045458 1.057799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121905 0.000000 3 H 1.126406 1.802436 0.000000 4 C 1.520140 2.161431 2.171826 0.000000 5 H 2.171826 2.319631 3.043041 1.126406 0.000000 6 H 2.161431 2.677974 2.319631 1.121905 1.802436 7 C 2.524054 3.415534 3.068834 1.483069 2.118599 8 H 3.493651 4.323751 3.920760 2.199460 2.641285 9 C 2.871172 3.827562 3.429635 2.474961 3.066314 10 H 3.961219 4.924048 4.443241 3.487021 4.016876 11 C 2.474961 3.308425 3.066314 2.871172 3.429635 12 H 3.487021 4.222916 4.016876 3.961219 4.443241 13 C 1.483069 2.138472 2.118599 2.524054 3.068834 14 H 2.199460 2.437836 2.641285 3.493651 3.920760 6 7 8 9 10 6 H 0.000000 7 C 2.138472 0.000000 8 H 2.437836 1.099640 0.000000 9 C 3.308425 1.342264 2.136482 0.000000 10 H 4.222916 2.139092 2.504174 1.099340 0.000000 11 C 3.827562 2.424293 3.438560 1.448220 2.183932 12 H 4.924048 3.387422 4.310704 2.183932 2.463809 13 C 3.415534 2.817326 3.914955 2.424293 3.387422 14 H 4.323751 3.914955 5.013237 3.438560 4.310704 11 12 13 14 11 C 0.000000 12 H 1.099340 0.000000 13 C 1.342264 2.139092 0.000000 14 H 2.136482 2.504174 1.099640 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723673 0.232388 -1.196110 2 1 0 1.292000 -0.351599 -1.967235 3 1 0 0.769693 1.312478 -1.512461 4 6 0 -0.723673 -0.232388 -1.196110 5 1 0 -0.769693 -1.312478 -1.512461 6 1 0 -1.292000 0.351599 -1.967235 7 6 0 -1.403911 -0.115613 0.116572 8 1 0 -2.503178 -0.131290 0.092597 9 6 0 -0.723673 -0.025160 1.270160 10 1 0 -1.231405 0.035071 2.243366 11 6 0 0.723673 0.025160 1.270160 12 1 0 1.231405 -0.035071 2.243366 13 6 0 1.403911 0.115613 0.116572 14 1 0 2.503178 0.131290 0.092597 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1529002 5.0469433 2.6637915 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2273513844 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.674D+00 DiagD=T ESCF= 6.419060 Diff= 0.208D+01 RMSDP= 0.250D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 1.161378 Diff=-0.526D+01 RMSDP= 0.632D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.793896 Diff=-0.367D+00 RMSDP= 0.282D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 0.742356 Diff=-0.515D-01 RMSDP= 0.276D-03. It= 5 PL= 0.749D-03 DiagD=F ESCF= 0.756466 Diff= 0.141D-01 RMSDP= 0.128D-03. It= 6 PL= 0.334D-03 DiagD=F ESCF= 0.756368 Diff=-0.980D-04 RMSDP= 0.115D-03. It= 7 PL= 0.358D-04 DiagD=F ESCF= 0.756313 Diff=-0.547D-04 RMSDP= 0.942D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.756336 Diff= 0.227D-04 RMSDP= 0.509D-05. 3-point extrapolation. It= 9 PL= 0.664D-05 DiagD=F ESCF= 0.756336 Diff=-0.146D-06 RMSDP= 0.535D-05. It= 10 PL= 0.112D-03 DiagD=F ESCF= 0.756318 Diff=-0.178D-04 RMSDP= 0.468D-04. It= 11 PL= 0.593D-04 DiagD=F ESCF= 0.756341 Diff= 0.230D-04 RMSDP= 0.255D-04. It= 12 PL= 0.272D-04 DiagD=F ESCF= 0.756337 Diff=-0.363D-05 RMSDP= 0.280D-04. It= 13 PL= 0.234D-05 DiagD=F ESCF= 0.756334 Diff=-0.296D-05 RMSDP= 0.179D-05. It= 14 PL= 0.120D-05 DiagD=F ESCF= 0.756336 Diff= 0.137D-05 RMSDP= 0.102D-05. 3-point extrapolation. It= 15 PL= 0.614D-06 DiagD=F ESCF= 0.756336 Diff=-0.570D-08 RMSDP= 0.117D-05. It= 16 PL= 0.506D-05 DiagD=F ESCF= 0.756335 Diff=-0.107D-06 RMSDP= 0.401D-05. It= 17 PL= 0.234D-05 DiagD=F ESCF= 0.756336 Diff= 0.145D-06 RMSDP= 0.225D-05. It= 18 PL= 0.125D-05 DiagD=F ESCF= 0.756336 Diff=-0.278D-07 RMSDP= 0.283D-05. It= 19 PL= 0.147D-06 DiagD=F ESCF= 0.756335 Diff=-0.285D-07 RMSDP= 0.590D-07. Energy= 0.027795362547 NIter= 20. Dipole moment= 0.000000 0.000000 -0.169637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092253 -0.000600234 0.000080391 2 1 -0.000657233 -0.000071471 -0.000611260 3 1 0.000091078 0.000251852 0.000044860 4 6 -0.000294044 -0.000194355 -0.000501019 5 1 0.000021754 0.000192448 0.000190336 6 1 0.000444976 -0.000764330 0.000168818 7 6 0.000168891 -0.000600066 0.000003338 8 1 0.000140177 0.000460137 -0.000866333 9 6 0.001559102 -0.000778999 0.002532645 10 1 0.000336466 0.000406159 -0.000252163 11 6 -0.001197394 0.002203289 -0.001778678 12 1 -0.000201200 0.000126474 0.000534119 13 6 -0.000378675 -0.000225991 -0.000440621 14 1 -0.000126152 -0.000404912 0.000895566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532645 RMS 0.000769165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001576675 RMS 0.000518427 Search for a local minimum. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1044453E-03 0.8651483E-03 0.1207253 Update second derivatives using D2CorL and points 4 5 Trust test= 3.41D-01 RLast= 1.85D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 2.61861675D-05. Quartic linear search produced a step of -0.41491. Iteration 1 RMS(Cart)= 0.02367284 RMS(Int)= 0.00034878 Iteration 2 RMS(Cart)= 0.00037091 RMS(Int)= 0.00011499 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12009 0.00088 -0.00065 0.00254 0.00189 2.12198 R2 2.12860 -0.00014 -0.00015 0.00024 0.00010 2.12869 R3 2.87265 0.00037 -0.00137 0.00431 0.00593 2.87858 R4 2.80259 0.00073 0.00060 0.00085 0.00174 2.80434 R5 2.12860 -0.00014 -0.00015 0.00024 0.00010 2.12869 R6 2.12009 0.00088 -0.00065 0.00254 0.00189 2.12198 R7 2.80259 0.00070 0.00060 0.00100 0.00174 2.80434 R8 2.07802 0.00030 -0.00028 0.00105 0.00077 2.07878 R9 2.53651 0.00116 0.00023 0.00106 0.00133 2.53784 R10 2.07745 0.00041 0.00026 0.00013 0.00039 2.07784 R11 2.73674 0.00158 0.00252 -0.00109 0.00266 2.73940 R12 2.07745 0.00041 0.00026 0.00013 0.00039 2.07784 R13 2.53651 0.00119 0.00023 0.00099 0.00133 2.53784 R14 2.07802 0.00030 -0.00028 0.00105 0.00077 2.07878 A1 1.86021 0.00007 0.00326 -0.00596 -0.00269 1.85752 A2 1.89987 0.00021 0.00022 0.00003 -0.00179 1.89808 A3 1.91244 -0.00027 0.00312 -0.00575 -0.00464 1.90780 A4 1.90930 0.00001 -0.00190 0.00337 0.00440 1.91370 A5 1.88110 0.00000 -0.00115 0.00059 0.00237 1.88346 A6 1.99614 -0.00001 -0.00315 0.00683 0.00204 1.99818 A7 1.90930 -0.00030 -0.00190 0.00336 0.00440 1.91370 A8 1.89987 0.00005 0.00022 -0.00038 -0.00179 1.89808 A9 1.99614 0.00004 -0.00315 0.00692 0.00204 1.99818 A10 1.86021 0.00028 0.00326 -0.00515 -0.00269 1.85752 A11 1.88110 0.00007 -0.00115 0.00051 0.00237 1.88346 A12 1.91244 -0.00012 0.00312 -0.00609 -0.00464 1.90780 A13 2.02427 -0.00020 0.00171 -0.00462 -0.00335 2.02092 A14 2.13360 0.00029 -0.00236 0.00546 0.00338 2.13697 A15 2.12505 -0.00011 0.00016 -0.00108 -0.00100 2.12405 A16 2.12994 0.00001 0.00023 -0.00018 -0.00042 2.12952 A17 2.10461 -0.00037 -0.00082 0.00053 -0.00132 2.10329 A18 2.04842 0.00038 0.00067 0.00054 0.00135 2.04977 A19 2.04842 0.00038 0.00067 0.00059 0.00135 2.04977 A20 2.10461 -0.00038 -0.00082 0.00027 -0.00132 2.10329 A21 2.12994 0.00001 0.00023 -0.00014 -0.00042 2.12952 A22 2.13360 0.00030 -0.00236 0.00523 0.00338 2.13697 A23 2.02427 -0.00019 0.00171 -0.00408 -0.00335 2.02092 A24 2.12505 -0.00012 0.00016 -0.00060 -0.00100 2.12405 D1 0.51060 0.00017 0.03491 -0.07310 -0.03915 0.47146 D2 -1.51572 -0.00003 0.03193 -0.06860 -0.03735 -1.55307 D3 2.53693 0.00038 0.03788 -0.07834 -0.04094 2.49599 D4 -2.48998 -0.00009 -0.01894 0.05027 0.03535 -2.45462 D5 0.67594 0.00049 -0.00565 0.02499 0.06364 0.73958 D6 1.77558 -0.00003 -0.02383 0.06002 0.03969 1.81527 D7 2.81434 0.00080 -0.00523 0.06755 0.05921 2.87356 D8 -0.35157 0.00003 -0.01853 0.05622 0.03093 -0.32065 D9 -1.34169 0.00049 -0.01053 0.07680 0.06797 -1.27371 D10 -3.11339 0.00038 0.00360 0.01562 0.02311 -3.09028 D11 0.05126 -0.00066 -0.00217 -0.03162 -0.03818 0.01308 D12 0.00249 -0.00044 -0.01042 0.00360 -0.00686 -0.00437 D13 -3.00397 0.00022 0.00796 -0.02151 -0.01691 -3.02088 D14 0.11562 0.00091 0.01347 0.01469 0.04162 0.15724 D15 0.15962 -0.00076 0.00245 -0.06660 -0.07544 0.08418 D16 0.05126 -0.00058 -0.00217 -0.02594 -0.03818 0.01308 D17 -3.11605 -0.00120 -0.01619 0.00074 -0.06814 3.09899 D18 -3.11339 0.00015 0.00360 0.01200 0.02311 -3.09028 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.081093 0.001800 NO RMS Displacement 0.025358 0.001200 NO Predicted change in Energy=-3.736769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.497360 -1.416797 0.129472 2 1 0 -3.297968 -1.705217 -0.603165 3 1 0 -2.474568 -2.226966 0.911784 4 6 0 -1.160429 -1.370626 -0.599127 5 1 0 -1.330624 -1.140881 -1.688693 6 1 0 -0.692045 -2.390392 -0.558995 7 6 0 -0.203421 -0.369747 -0.065645 8 1 0 0.841936 -0.488387 -0.386975 9 6 0 -0.591187 0.655641 0.710095 10 1 0 0.116355 1.419916 1.062620 11 6 0 -1.984885 0.816388 1.075048 12 1 0 -2.265397 1.733614 1.612649 13 6 0 -2.877861 -0.147576 0.797699 14 1 0 -3.932006 -0.063538 1.100712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122905 0.000000 3 H 1.126457 1.801466 0.000000 4 C 1.523277 2.163571 2.177872 0.000000 5 H 2.177872 2.316741 3.041491 1.126457 0.000000 6 H 2.163571 2.694857 2.316741 1.122905 1.801466 7 C 2.529139 3.413010 3.092368 1.483990 2.121207 8 H 3.504221 4.320443 3.963412 2.198368 2.615385 9 C 2.874999 3.824261 3.449235 2.478681 3.086818 10 H 3.968528 4.919238 4.476090 3.489800 4.027549 11 C 2.478681 3.301375 3.086818 2.874999 3.449235 12 H 3.489800 4.219194 4.027549 3.968528 4.476090 13 C 1.483990 2.136622 2.121207 2.529139 3.092368 14 H 2.198368 2.449553 2.615385 3.504221 3.963412 6 7 8 9 10 6 H 0.000000 7 C 2.136622 0.000000 8 H 2.449553 1.100045 0.000000 9 C 3.301375 1.342965 2.136868 0.000000 10 H 4.219194 2.139657 2.503881 1.099548 0.000000 11 C 3.824261 2.425224 3.439603 1.449629 2.186231 12 H 4.919238 3.390066 4.311764 2.186231 2.464483 13 C 3.413010 2.819105 3.918737 2.425224 3.390066 14 H 4.320443 3.918737 5.018389 3.439603 4.311764 11 12 13 14 11 C 0.000000 12 H 1.099548 0.000000 13 C 1.342965 2.139657 0.000000 14 H 2.136868 2.503881 1.100045 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724414 0.235196 -1.198235 2 1 0 1.297866 -0.362087 -1.956734 3 1 0 0.773961 1.309065 -1.534770 4 6 0 -0.724414 -0.235196 -1.198235 5 1 0 -0.773961 -1.309065 -1.534770 6 1 0 -1.297866 0.362087 -1.956734 7 6 0 -1.402824 -0.137558 0.117993 8 1 0 -2.499913 -0.215621 0.097930 9 6 0 -0.724414 -0.024083 1.271439 10 1 0 -1.232242 0.000116 2.246391 11 6 0 0.724414 0.024083 1.271439 12 1 0 1.232242 -0.000116 2.246391 13 6 0 1.402824 0.137558 0.117993 14 1 0 2.499913 0.215621 0.097930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1418586 5.0365876 2.6555761 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1102595484 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.674D+00 DiagD=T ESCF= 6.398461 Diff= 0.206D+01 RMSDP= 0.250D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 1.158029 Diff=-0.524D+01 RMSDP= 0.627D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.794185 Diff=-0.364D+00 RMSDP= 0.276D-02. It= 4 PL= 0.174D-02 DiagD=F ESCF= 0.744181 Diff=-0.500D-01 RMSDP= 0.244D-03. It= 5 PL= 0.746D-03 DiagD=F ESCF= 0.758036 Diff= 0.139D-01 RMSDP= 0.109D-03. It= 6 PL= 0.331D-03 DiagD=F ESCF= 0.757964 Diff=-0.717D-04 RMSDP= 0.946D-04. It= 7 PL= 0.365D-04 DiagD=F ESCF= 0.757927 Diff=-0.374D-04 RMSDP= 0.707D-05. It= 8 PL= 0.156D-04 DiagD=F ESCF= 0.757942 Diff= 0.157D-04 RMSDP= 0.369D-05. It= 9 PL= 0.693D-05 DiagD=F ESCF= 0.757942 Diff=-0.785D-07 RMSDP= 0.377D-05. It= 10 PL= 0.634D-06 DiagD=F ESCF= 0.757942 Diff=-0.559D-07 RMSDP= 0.291D-06. It= 11 PL= 0.283D-06 DiagD=F ESCF= 0.757942 Diff= 0.247D-07 RMSDP= 0.162D-06. 3-point extrapolation. It= 12 PL= 0.132D-06 DiagD=F ESCF= 0.757942 Diff=-0.146D-09 RMSDP= 0.172D-06. It= 13 PL= 0.211D-05 DiagD=F ESCF= 0.757942 Diff=-0.141D-07 RMSDP= 0.130D-05. It= 14 PL= 0.101D-05 DiagD=F ESCF= 0.757942 Diff= 0.183D-07 RMSDP= 0.722D-06. It= 15 PL= 0.520D-06 DiagD=F ESCF= 0.757942 Diff=-0.290D-08 RMSDP= 0.853D-06. It= 16 PL= 0.709D-07 DiagD=F ESCF= 0.757942 Diff=-0.268D-08 RMSDP= 0.405D-07. Energy= 0.027854408310 NIter= 17. Dipole moment= 0.000000 0.000000 -0.167701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906979 0.000793291 -0.001694840 2 1 -0.000256360 -0.000011928 -0.000384929 3 1 0.000632843 0.000690282 -0.000129409 4 6 -0.000859222 -0.000605239 0.001794387 5 1 -0.000337287 0.000473518 0.000745482 6 1 0.000150299 -0.000405705 0.000163850 7 6 -0.000983126 0.000452230 -0.001090894 8 1 0.000273793 -0.000571781 0.000796591 9 6 -0.000824518 0.001916512 -0.003594114 10 1 0.000319501 -0.000576094 0.000978119 11 6 0.000750687 -0.002207239 0.003440214 12 1 -0.000310880 0.000610044 -0.000960148 13 6 0.000841514 -0.001009850 0.000795711 14 1 -0.000304223 0.000451960 -0.000860020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594114 RMS 0.001144155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002244357 RMS 0.000650720 Search for a local minimum. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1924113E-03 0.9000083E-03 0.2137884 Update second derivatives using D2CorL and points 5 6 Trust test=-1.58D+00 RLast= 1.93D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.57328. Iteration 1 RMS(Cart)= 0.01434613 RMS(Int)= 0.00013583 Iteration 2 RMS(Cart)= 0.00014790 RMS(Int)= 0.00004508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12198 0.00044 -0.00108 0.00000 -0.00108 2.12090 R2 2.12869 -0.00057 -0.00006 0.00000 -0.00006 2.12864 R3 2.87858 -0.00224 -0.00340 0.00000 -0.00337 2.87520 R4 2.80434 -0.00070 -0.00100 0.00000 -0.00099 2.80335 R5 2.12869 -0.00057 -0.00006 0.00000 -0.00006 2.12864 R6 2.12198 0.00044 -0.00108 0.00000 -0.00108 2.12090 R7 2.80434 -0.00072 -0.00100 0.00000 -0.00099 2.80335 R8 2.07878 0.00009 -0.00044 0.00000 -0.00044 2.07835 R9 2.53784 -0.00033 -0.00076 0.00000 -0.00077 2.53706 R10 2.07784 0.00012 -0.00023 0.00000 -0.00023 2.07762 R11 2.73940 -0.00026 -0.00153 0.00000 -0.00155 2.73785 R12 2.07784 0.00012 -0.00023 0.00000 -0.00023 2.07762 R13 2.53784 -0.00031 -0.00076 0.00000 -0.00077 2.53706 R14 2.07878 0.00009 -0.00044 0.00000 -0.00044 2.07835 A1 1.85752 0.00054 0.00154 0.00000 0.00155 1.85907 A2 1.89808 0.00027 0.00103 0.00000 0.00102 1.89910 A3 1.90780 0.00059 0.00266 0.00000 0.00265 1.91045 A4 1.91370 -0.00110 -0.00252 0.00000 -0.00253 1.91117 A5 1.88346 -0.00075 -0.00136 0.00000 -0.00136 1.88210 A6 1.99818 0.00047 -0.00117 0.00000 -0.00113 1.99705 A7 1.91370 -0.00037 -0.00252 0.00000 -0.00253 1.91117 A8 1.89808 -0.00001 0.00103 0.00000 0.00102 1.89910 A9 1.99818 0.00053 -0.00117 0.00000 -0.00113 1.99705 A10 1.85752 0.00023 0.00154 0.00000 0.00155 1.85907 A11 1.88346 -0.00058 -0.00136 0.00000 -0.00136 1.88210 A12 1.90780 0.00018 0.00266 0.00000 0.00265 1.91045 A13 2.02092 0.00002 0.00192 0.00000 0.00196 2.02288 A14 2.13697 0.00009 -0.00194 0.00000 -0.00192 2.13506 A15 2.12405 -0.00004 0.00057 0.00000 0.00061 2.12466 A16 2.12952 0.00005 0.00024 0.00000 0.00039 2.12991 A17 2.10329 -0.00017 0.00075 0.00000 0.00083 2.10413 A18 2.04977 0.00018 -0.00077 0.00000 -0.00062 2.04914 A19 2.04977 0.00015 -0.00077 0.00000 -0.00062 2.04914 A20 2.10329 -0.00014 0.00075 0.00000 0.00083 2.10413 A21 2.12952 0.00003 0.00024 0.00000 0.00039 2.12991 A22 2.13697 0.00014 -0.00194 0.00000 -0.00192 2.13506 A23 2.02092 -0.00004 0.00192 0.00000 0.00196 2.02288 A24 2.12405 -0.00005 0.00057 0.00000 0.00061 2.12466 D1 0.47146 -0.00011 0.02244 0.00000 0.02244 0.49390 D2 -1.55307 -0.00017 0.02141 0.00000 0.02142 -1.53166 D3 2.49599 0.00008 0.02347 0.00000 0.02346 2.51946 D4 -2.45462 0.00043 -0.02027 0.00000 -0.02028 -2.47490 D5 0.73958 -0.00055 -0.03648 0.00000 -0.03649 0.70309 D6 1.81527 -0.00011 -0.02275 0.00000 -0.02276 1.79251 D7 2.87356 -0.00046 -0.03395 0.00000 -0.03394 2.83962 D8 -0.32065 0.00096 -0.01773 0.00000 -0.01773 -0.33838 D9 -1.27371 -0.00101 -0.03897 0.00000 -0.03896 -1.31268 D10 -3.09028 -0.00109 -0.01325 0.00000 -0.01324 -3.10352 D11 0.01308 0.00085 0.02189 0.00000 0.02190 0.03498 D12 -0.00437 0.00041 0.00393 0.00000 0.00394 -0.00043 D13 -3.02088 -0.00041 0.00969 0.00000 0.00971 -3.01118 D14 0.15724 -0.00166 -0.02386 0.00000 -0.02387 0.13337 D15 0.08418 0.00145 0.04325 0.00000 0.04328 0.12746 D16 0.01308 0.00024 0.02189 0.00000 0.02190 0.03498 D17 3.09899 0.00128 0.03906 0.00000 0.03908 3.13807 D18 -3.09028 -0.00107 -0.01325 0.00000 -0.01324 -3.10352 Item Value Threshold Converged? Maximum Force 0.002244 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.039799 0.001800 NO RMS Displacement 0.014356 0.001200 NO Predicted change in Energy=-7.340273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493637 -1.419135 0.134234 2 1 0 -3.296957 -1.720030 -0.589483 3 1 0 -2.455190 -2.222986 0.922387 4 6 0 -1.163727 -1.366610 -0.603001 5 1 0 -1.344521 -1.123275 -1.687870 6 1 0 -0.695818 -2.386456 -0.578435 7 6 0 -0.204512 -0.369722 -0.067463 8 1 0 0.844811 -0.502498 -0.368927 9 6 0 -0.593171 0.658824 0.702924 10 1 0 0.116746 1.414663 1.068257 11 6 0 -1.983323 0.811543 1.081340 12 1 0 -2.266608 1.735640 1.605303 13 6 0 -2.877229 -0.149408 0.798560 14 1 0 -3.936325 -0.055118 1.079651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122332 0.000000 3 H 1.126427 1.802023 0.000000 4 C 1.521491 2.162351 2.174411 0.000000 5 H 2.174411 2.318314 3.042432 1.126427 0.000000 6 H 2.162351 2.685177 2.318314 1.122332 1.802023 7 C 2.526270 3.414536 3.078951 1.483469 2.119712 8 H 3.498375 4.322647 3.939236 2.199024 2.630237 9 C 2.872819 3.826189 3.438038 2.476561 3.075109 10 H 3.964456 4.922172 4.457423 3.488294 4.021525 11 C 2.476561 3.305472 3.075109 2.872819 3.438038 12 H 3.488294 4.221417 4.021525 3.964456 4.457423 13 C 1.483469 2.137683 2.119712 2.526270 3.078951 14 H 2.199024 2.442689 2.630237 3.498375 3.939236 6 7 8 9 10 6 H 0.000000 7 C 2.137683 0.000000 8 H 2.442689 1.099813 0.000000 9 C 3.305472 1.342556 2.136661 0.000000 10 H 4.221417 2.139415 2.504212 1.099429 0.000000 11 C 3.826189 2.424727 3.439232 1.448808 2.184998 12 H 4.922172 3.388648 4.311354 2.184998 2.464107 13 C 3.414536 2.818146 3.916794 2.424727 3.388648 14 H 4.322647 3.916794 5.015754 3.439232 4.311354 11 12 13 14 11 C 0.000000 12 H 1.099429 0.000000 13 C 1.342556 2.139415 0.000000 14 H 2.136661 2.504212 1.099813 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723981 0.233636 -1.197026 2 1 0 1.294526 -0.356015 -1.962805 3 1 0 0.771403 1.311119 -1.522019 4 6 0 -0.723981 -0.233636 -1.197026 5 1 0 -0.771403 -1.311119 -1.522019 6 1 0 -1.294526 0.356015 -1.962805 7 6 0 -1.403509 -0.125098 0.117181 8 1 0 -2.502278 -0.167484 0.094867 9 6 0 -0.723981 -0.024767 1.270712 10 1 0 -1.231890 0.020054 2.244756 11 6 0 0.723981 0.024767 1.270712 12 1 0 1.231890 -0.020054 2.244756 13 6 0 1.403509 0.125098 0.117181 14 1 0 2.502278 0.167484 0.094867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479847 5.0425455 2.6601621 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1762268686 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.674D+00 DiagD=T ESCF= 6.374153 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.150791 Diff=-0.522D+01 RMSDP= 0.624D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789768 Diff=-0.361D+00 RMSDP= 0.273D-02. It= 4 PL= 0.172D-02 DiagD=F ESCF= 0.740778 Diff=-0.490D-01 RMSDP= 0.226D-03. It= 5 PL= 0.740D-03 DiagD=F ESCF= 0.754408 Diff= 0.136D-01 RMSDP= 0.965D-04. It= 6 PL= 0.329D-03 DiagD=F ESCF= 0.754351 Diff=-0.574D-04 RMSDP= 0.815D-04. It= 7 PL= 0.360D-04 DiagD=F ESCF= 0.754323 Diff=-0.280D-04 RMSDP= 0.539D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.754335 Diff= 0.120D-04 RMSDP= 0.263D-05. It= 9 PL= 0.666D-05 DiagD=F ESCF= 0.754335 Diff=-0.414D-07 RMSDP= 0.256D-05. It= 10 PL= 0.506D-06 DiagD=F ESCF= 0.754335 Diff=-0.262D-07 RMSDP= 0.174D-06. It= 11 PL= 0.214D-06 DiagD=F ESCF= 0.754335 Diff= 0.118D-07 RMSDP= 0.915D-07. Energy= 0.027721831412 NIter= 12. Dipole moment= 0.000000 0.000000 -0.168596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445268 0.000003853 -0.000679582 2 1 -0.000484763 -0.000044055 -0.000515170 3 1 0.000319371 0.000442002 -0.000032341 4 6 -0.000536982 -0.000364991 0.000488409 5 1 -0.000128254 0.000310555 0.000430717 6 1 0.000318618 -0.000610172 0.000168846 7 6 -0.000313942 -0.000145314 -0.000457450 8 1 0.000174389 0.000023168 -0.000154593 9 6 0.000533129 0.000366952 -0.000075873 10 1 0.000317552 -0.000024891 0.000265127 11 6 -0.000358560 0.000320447 0.000439755 12 1 -0.000243483 0.000316553 -0.000110731 13 6 0.000137477 -0.000549551 0.000089614 14 1 -0.000179820 -0.000044556 0.000143272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679582 RMS 0.000340939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000788694 RMS 0.000303029 Search for a local minimum. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 5 1 0.1059198E-03 0.1001785E-02 0.1057311 4 1 -0.8972071E-05 0.2819001E-03 0.3182713E-01 3 1 -0.1419621E-05 0.3137316E-04 0.4524954E-01 2 1 0.1881542E-06 0.8735710E-05 0.2153852E-01 Update second derivatives using D2CorL and points 3 4 6 5 7 RFO step: Lambda= 4.88513202D-06. Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00957497 RMS(Int)= 0.00004183 Iteration 2 RMS(Cart)= 0.00005607 RMS(Int)= 0.00001641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12090 0.00069 0.00000 0.00198 0.00199 2.12288 R2 2.12864 -0.00033 0.00000 -0.00066 -0.00066 2.12797 R3 2.87520 -0.00077 0.00000 -0.00217 -0.00231 2.87289 R4 2.80335 0.00011 0.00000 -0.00051 -0.00055 2.80280 R5 2.12864 -0.00033 0.00000 -0.00066 -0.00066 2.12797 R6 2.12090 0.00069 0.00000 0.00198 0.00199 2.12288 R7 2.80335 0.00008 0.00000 -0.00043 -0.00055 2.80280 R8 2.07835 0.00021 0.00000 0.00061 0.00061 2.07896 R9 2.53706 0.00051 0.00000 0.00047 0.00047 2.53754 R10 2.07762 0.00028 0.00000 0.00056 0.00056 2.07818 R11 2.73785 0.00079 0.00000 0.00055 0.00061 2.73846 R12 2.07762 0.00028 0.00000 0.00056 0.00056 2.07818 R13 2.53706 0.00054 0.00000 0.00043 0.00047 2.53754 R14 2.07835 0.00021 0.00000 0.00061 0.00061 2.07896 A1 1.85907 0.00027 0.00000 0.00148 0.00148 1.86054 A2 1.89910 0.00023 0.00000 0.00104 0.00122 1.90032 A3 1.91045 0.00009 0.00000 -0.00036 0.00004 1.91049 A4 1.91117 -0.00046 0.00000 -0.00224 -0.00243 1.90874 A5 1.88210 -0.00032 0.00000 -0.00253 -0.00303 1.87907 A6 1.99705 0.00019 0.00000 0.00253 0.00263 1.99967 A7 1.91117 -0.00033 0.00000 -0.00218 -0.00243 1.90874 A8 1.89910 0.00002 0.00000 0.00082 0.00122 1.90032 A9 1.99705 0.00025 0.00000 0.00256 0.00263 1.99967 A10 1.85907 0.00026 0.00000 0.00169 0.00148 1.86054 A11 1.88210 -0.00021 0.00000 -0.00247 -0.00303 1.87907 A12 1.91045 0.00001 0.00000 -0.00049 0.00004 1.91049 A13 2.02288 -0.00012 0.00000 -0.00168 -0.00166 2.02122 A14 2.13506 0.00021 0.00000 0.00251 0.00247 2.13753 A15 2.12466 -0.00009 0.00000 -0.00074 -0.00073 2.12393 A16 2.12991 0.00002 0.00000 -0.00031 -0.00031 2.12960 A17 2.10413 -0.00030 0.00000 -0.00060 -0.00085 2.10328 A18 2.04914 0.00028 0.00000 0.00092 0.00115 2.05029 A19 2.04914 0.00028 0.00000 0.00099 0.00115 2.05029 A20 2.10413 -0.00029 0.00000 -0.00070 -0.00085 2.10328 A21 2.12991 0.00002 0.00000 -0.00027 -0.00031 2.12960 A22 2.13506 0.00024 0.00000 0.00229 0.00247 2.13753 A23 2.02288 -0.00014 0.00000 -0.00162 -0.00166 2.02122 A24 2.12466 -0.00010 0.00000 -0.00070 -0.00073 2.12393 D1 0.49390 0.00005 -0.00001 -0.01632 -0.01572 0.47818 D2 -1.53166 -0.00009 -0.00001 -0.01760 -0.01683 -1.54849 D3 2.51946 0.00025 -0.00001 -0.01520 -0.01461 2.50484 D4 -2.47490 0.00013 0.00001 0.01184 0.01561 -2.45929 D5 0.70309 0.00005 0.00001 0.01306 0.01278 0.71588 D6 1.79251 -0.00006 0.00001 0.01165 0.01550 1.80801 D7 2.83962 0.00026 0.00001 0.01605 0.01628 2.85589 D8 -0.33838 0.00042 0.00001 0.01863 0.01911 -0.31927 D9 -1.31268 -0.00015 0.00001 0.01313 0.01267 -1.30001 D10 -3.10352 -0.00025 0.00000 -0.00728 -0.00753 -3.11105 D11 0.03498 -0.00002 -0.00001 -0.00735 -0.01017 0.02481 D12 -0.00043 -0.00008 0.00000 -0.00456 -0.00455 -0.00498 D13 -3.01118 -0.00005 0.00000 0.00681 0.00228 -3.00889 D14 0.13337 -0.00019 0.00001 -0.00127 0.00481 0.13818 D15 0.12746 0.00018 -0.00002 0.00673 -0.00024 0.12722 D16 0.03498 -0.00023 -0.00001 -0.00327 -0.01017 0.02481 D17 3.13807 -0.00014 -0.00001 -0.00458 -0.00719 3.13088 D18 -3.10352 -0.00037 0.00000 -0.01174 -0.00753 -3.11105 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.030106 0.001800 NO RMS Displacement 0.009566 0.001200 NO Predicted change in Energy=-1.351136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495752 -1.416910 0.129269 2 1 0 -3.298439 -1.707826 -0.600833 3 1 0 -2.465303 -2.225073 0.912846 4 6 0 -1.161967 -1.370234 -0.598776 5 1 0 -1.338074 -1.135623 -1.685970 6 1 0 -0.692138 -2.390005 -0.562504 7 6 0 -0.205961 -0.366606 -0.070950 8 1 0 0.842212 -0.495035 -0.379400 9 6 0 -0.592891 0.660495 0.702663 10 1 0 0.118098 1.416338 1.066793 11 6 0 -1.982997 0.812258 1.082863 12 1 0 -2.267491 1.735814 1.607746 13 6 0 -2.875439 -0.151182 0.802758 14 1 0 -3.933251 -0.060709 1.091114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123382 0.000000 3 H 1.126076 1.803575 0.000000 4 C 1.520267 2.162981 2.171275 0.000000 5 H 2.171275 2.312568 3.035027 1.126076 0.000000 6 H 2.162981 2.694372 2.312568 1.123382 1.803575 7 C 2.527127 3.412194 3.086483 1.483177 2.116921 8 H 3.500085 4.320288 3.950010 2.197915 2.621282 9 C 2.874938 3.824662 3.446245 2.478194 3.080082 10 H 3.967172 4.920783 4.467385 3.489651 4.026244 11 C 2.478194 3.303944 3.080082 2.874938 3.446245 12 H 3.489651 4.218926 4.026244 3.967172 4.467385 13 C 1.483177 2.138255 2.116921 2.527127 3.086483 14 H 2.197915 2.445131 2.621282 3.500085 3.950010 6 7 8 9 10 6 H 0.000000 7 C 2.138255 0.000000 8 H 2.445131 1.100137 0.000000 9 C 3.303944 1.342806 2.136733 0.000000 10 H 4.218926 2.139711 2.503829 1.099725 0.000000 11 C 3.824662 2.424637 3.439336 1.449131 2.186269 12 H 4.920783 3.389410 4.312272 2.186269 2.466927 13 C 3.412194 2.817070 3.916204 2.424637 3.389410 14 H 4.320288 3.916204 5.015585 3.439336 4.312272 11 12 13 14 11 C 0.000000 12 H 1.099725 0.000000 13 C 1.342806 2.139711 0.000000 14 H 2.136733 2.503829 1.100137 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723966 0.231682 -1.198151 2 1 0 1.296702 -0.365341 -1.958101 3 1 0 0.772017 1.306459 -1.530702 4 6 0 -0.723966 -0.231682 -1.198151 5 1 0 -0.772017 -1.306459 -1.530702 6 1 0 -1.296702 0.365341 -1.958101 7 6 0 -1.401856 -0.137012 0.117645 8 1 0 -2.500330 -0.193322 0.095638 9 6 0 -0.723966 -0.029478 1.271781 10 1 0 -1.233407 0.011856 2.245514 11 6 0 0.723966 0.029478 1.271781 12 1 0 1.233407 -0.011856 2.245514 13 6 0 1.401856 0.137012 0.117645 14 1 0 2.500330 0.193322 0.095638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1503293 5.0383625 2.6575964 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1602033951 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.674D+00 DiagD=T ESCF= 6.375395 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.150020 Diff=-0.523D+01 RMSDP= 0.624D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789214 Diff=-0.361D+00 RMSDP= 0.272D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 0.740380 Diff=-0.488D-01 RMSDP= 0.218D-03. It= 5 PL= 0.745D-03 DiagD=F ESCF= 0.754005 Diff= 0.136D-01 RMSDP= 0.916D-04. It= 6 PL= 0.331D-03 DiagD=F ESCF= 0.753953 Diff=-0.522D-04 RMSDP= 0.758D-04. It= 7 PL= 0.360D-04 DiagD=F ESCF= 0.753928 Diff=-0.245D-04 RMSDP= 0.467D-05. It= 8 PL= 0.152D-04 DiagD=F ESCF= 0.753939 Diff= 0.106D-04 RMSDP= 0.217D-05. It= 9 PL= 0.672D-05 DiagD=F ESCF= 0.753939 Diff=-0.289D-07 RMSDP= 0.204D-05. It= 10 PL= 0.486D-06 DiagD=F ESCF= 0.753939 Diff=-0.170D-07 RMSDP= 0.136D-06. It= 11 PL= 0.196D-06 DiagD=F ESCF= 0.753939 Diff= 0.776D-08 RMSDP= 0.684D-07. Energy= 0.027707281599 NIter= 12. Dipole moment= 0.000000 0.000000 -0.169402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078148 -0.000312698 0.000060861 2 1 -0.000020934 0.000158328 -0.000046351 3 1 0.000064076 -0.000018920 0.000072613 4 6 -0.000035288 -0.000133977 -0.000297315 5 1 -0.000050557 0.000072152 -0.000044434 6 1 0.000069460 0.000032752 0.000147502 7 6 0.000120833 -0.000106523 0.000220235 8 1 0.000072829 0.000003195 0.000018793 9 6 0.000212556 0.000404388 -0.000694410 10 1 0.000070821 -0.000109263 0.000121239 11 6 -0.000178270 -0.000269381 0.000765878 12 1 -0.000081057 0.000068960 -0.000142574 13 6 -0.000105441 0.000167128 -0.000188154 14 1 -0.000060879 0.000043861 0.000006117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765878 RMS 0.000212431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000421023 RMS 0.000098708 Search for a local minimum. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2174678E-05 0.5587742E-04 0.3891872E-01 Update second derivatives using D2CorL and points 7 8 Trust test= 1.08D+00 RLast= 5.19D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.36830797D-06. Quartic linear search produced a step of -0.07186. Iteration 1 RMS(Cart)= 0.00427172 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12288 0.00000 -0.00014 0.00060 0.00046 2.12335 R2 2.12797 0.00007 0.00005 0.00019 0.00024 2.12821 R3 2.87289 0.00016 0.00017 0.00077 0.00068 2.87357 R4 2.80280 0.00015 0.00004 0.00020 0.00021 2.80301 R5 2.12797 0.00007 0.00005 0.00019 0.00024 2.12821 R6 2.12288 0.00000 -0.00014 0.00060 0.00046 2.12335 R7 2.80280 0.00016 0.00004 0.00024 0.00021 2.80301 R8 2.07896 0.00006 -0.00004 0.00035 0.00030 2.07926 R9 2.53754 0.00005 -0.00003 0.00013 0.00009 2.53763 R10 2.07818 0.00001 -0.00004 0.00008 0.00004 2.07822 R11 2.73846 0.00042 -0.00004 0.00023 0.00017 2.73863 R12 2.07818 0.00001 -0.00004 0.00008 0.00004 2.07822 R13 2.53754 0.00005 -0.00003 0.00010 0.00009 2.53763 R14 2.07896 0.00006 -0.00004 0.00035 0.00030 2.07926 A1 1.86054 0.00006 -0.00011 0.00107 0.00096 1.86150 A2 1.90032 0.00000 -0.00009 0.00006 0.00018 1.90050 A3 1.91049 -0.00005 0.00000 -0.00182 -0.00140 1.90909 A4 1.90874 -0.00003 0.00017 0.00037 0.00026 1.90900 A5 1.87907 -0.00002 0.00022 -0.00021 -0.00057 1.87849 A6 1.99967 0.00004 -0.00019 0.00059 0.00061 2.00028 A7 1.90874 -0.00001 0.00017 0.00030 0.00026 1.90900 A8 1.90032 -0.00001 -0.00009 0.00003 0.00018 1.90050 A9 1.99967 0.00001 -0.00019 0.00063 0.00061 2.00028 A10 1.86054 0.00012 -0.00011 0.00114 0.00096 1.86150 A11 1.87907 -0.00002 0.00022 -0.00022 -0.00057 1.87849 A12 1.91049 -0.00008 0.00000 -0.00182 -0.00140 1.90909 A13 2.02122 0.00003 0.00012 -0.00055 -0.00041 2.02082 A14 2.13753 0.00000 -0.00018 0.00104 0.00085 2.13838 A15 2.12393 -0.00003 0.00005 -0.00051 -0.00045 2.12348 A16 2.12960 -0.00005 0.00002 -0.00034 -0.00032 2.12928 A17 2.10328 -0.00001 0.00006 0.00013 0.00005 2.10332 A18 2.05029 0.00005 -0.00008 0.00024 0.00029 2.05058 A19 2.05029 0.00005 -0.00008 0.00028 0.00029 2.05058 A20 2.10328 -0.00001 0.00006 0.00008 0.00005 2.10332 A21 2.12960 -0.00004 0.00002 -0.00031 -0.00032 2.12928 A22 2.13753 -0.00001 -0.00018 0.00089 0.00085 2.13838 A23 2.02122 0.00004 0.00012 -0.00055 -0.00041 2.02082 A24 2.12393 -0.00003 0.00005 -0.00051 -0.00045 2.12348 D1 0.47818 -0.00005 0.00113 -0.01025 -0.00872 0.46945 D2 -1.54849 -0.00018 0.00121 -0.01180 -0.01012 -1.55860 D3 2.50484 0.00001 0.00105 -0.00873 -0.00733 2.49751 D4 -2.45929 -0.00002 -0.00112 0.00348 0.00511 -2.45418 D5 0.71588 0.00005 -0.00092 0.00924 0.00533 0.72120 D6 1.80801 -0.00006 -0.00111 0.00328 0.00502 1.81302 D7 2.85589 -0.00004 -0.00117 0.00579 0.00492 2.86082 D8 -0.31927 -0.00003 -0.00137 0.00542 0.00471 -0.31456 D9 -1.30001 -0.00005 -0.00091 0.00642 0.00523 -1.29478 D10 -3.11105 -0.00005 0.00054 -0.00294 -0.00278 -3.11383 D11 0.02481 0.00017 0.00073 0.00268 0.00146 0.02627 D12 -0.00498 -0.00004 0.00033 -0.00333 -0.00300 -0.00798 D13 -3.00889 0.00000 -0.00016 0.00299 -0.00076 -3.00965 D14 0.13818 -0.00024 -0.00035 -0.00854 -0.00482 0.13336 D15 0.12722 0.00022 0.00002 0.00836 0.00329 0.13051 D16 0.02481 0.00016 0.00073 0.00564 0.00146 0.02627 D17 3.13088 0.00009 0.00052 -0.00046 0.00124 3.13212 D18 -3.11105 -0.00009 0.00054 -0.00643 -0.00278 -3.11383 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.013587 0.001800 NO RMS Displacement 0.004133 0.001200 NO Predicted change in Energy=-3.213520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496849 -1.416425 0.127661 2 1 0 -3.299398 -1.701682 -0.605195 3 1 0 -2.470634 -2.226782 0.909303 4 6 0 -1.161114 -1.371678 -0.597675 5 1 0 -1.334608 -1.141259 -1.686315 6 1 0 -0.689823 -2.390808 -0.555314 7 6 0 -0.206301 -0.365544 -0.072149 8 1 0 0.841718 -0.492521 -0.382288 9 6 0 -0.593147 0.662034 0.700957 10 1 0 0.118262 1.417624 1.064863 11 6 0 -1.982526 0.811568 1.085019 12 1 0 -2.267539 1.734983 1.609918 13 6 0 -2.874970 -0.151736 0.804225 14 1 0 -3.932432 -0.061945 1.094679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123626 0.000000 3 H 1.126202 1.804518 0.000000 4 C 1.520626 2.163612 2.171873 0.000000 5 H 2.171873 2.311557 3.034164 1.126202 0.000000 6 H 2.163612 2.699493 2.311557 1.123626 1.804518 7 C 2.528020 3.411254 3.091062 1.483291 2.116682 8 H 3.501381 4.319791 3.955698 2.197872 2.618729 9 C 2.876237 3.823216 3.451612 2.478914 3.082320 10 H 3.968499 4.919305 4.473062 3.490135 4.028361 11 C 2.478914 3.302636 3.082320 2.876237 3.451612 12 H 3.490135 4.216886 4.028361 3.968499 4.473062 13 C 1.483291 2.137507 2.116682 2.528020 3.091062 14 H 2.197872 2.445209 2.618729 3.501381 3.955698 6 7 8 9 10 6 H 0.000000 7 C 2.137507 0.000000 8 H 2.445209 1.100296 0.000000 9 C 3.302636 1.342854 2.136645 0.000000 10 H 4.216886 2.139585 2.503256 1.099748 0.000000 11 C 3.823216 2.424790 3.439475 1.449220 2.186554 12 H 4.919305 3.389729 4.312556 2.186554 2.467761 13 C 3.411254 2.817009 3.916340 2.424790 3.389729 14 H 4.319791 3.916340 5.015908 3.439475 4.312556 11 12 13 14 11 C 0.000000 12 H 1.099748 0.000000 13 C 1.342854 2.139585 0.000000 14 H 2.136645 2.503256 1.100296 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723780 0.232848 -1.198762 2 1 0 1.298902 -0.366972 -1.955060 3 1 0 0.770848 1.306649 -1.535017 4 6 0 -0.723780 -0.232848 -1.198762 5 1 0 -0.770848 -1.306649 -1.535017 6 1 0 -1.298902 0.366972 -1.955060 7 6 0 -1.401094 -0.144300 0.117884 8 1 0 -2.499376 -0.207257 0.096323 9 6 0 -0.723780 -0.034675 1.272217 10 1 0 -1.233872 0.004578 2.245722 11 6 0 0.723780 0.034675 1.272217 12 1 0 1.233872 -0.004578 2.245722 13 6 0 1.401094 0.144300 0.117884 14 1 0 2.499376 0.207257 0.096323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492262 5.0363055 2.6559759 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1422245106 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.674D+00 DiagD=T ESCF= 6.373888 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149719 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789067 Diff=-0.361D+00 RMSDP= 0.272D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 0.740301 Diff=-0.488D-01 RMSDP= 0.216D-03. It= 5 PL= 0.743D-03 DiagD=F ESCF= 0.753919 Diff= 0.136D-01 RMSDP= 0.900D-04. It= 6 PL= 0.330D-03 DiagD=F ESCF= 0.753869 Diff=-0.506D-04 RMSDP= 0.740D-04. It= 7 PL= 0.359D-04 DiagD=F ESCF= 0.753845 Diff=-0.234D-04 RMSDP= 0.442D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.753855 Diff= 0.101D-04 RMSDP= 0.200D-05. It= 9 PL= 0.667D-05 DiagD=F ESCF= 0.753855 Diff=-0.249D-07 RMSDP= 0.183D-05. It= 10 PL= 0.451D-06 DiagD=F ESCF= 0.753855 Diff=-0.139D-07 RMSDP= 0.111D-06. It= 11 PL= 0.191D-06 DiagD=F ESCF= 0.753855 Diff= 0.642D-08 RMSDP= 0.510D-07. Energy= 0.027704217478 NIter= 12. Dipole moment= 0.000000 0.000000 -0.169806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020399 -0.000139887 0.000014248 2 1 0.000134195 0.000087380 0.000057295 3 1 0.000063916 0.000008499 -0.000083426 4 6 -0.000068430 -0.000049243 -0.000114368 5 1 -0.000071256 -0.000037400 0.000068127 6 1 -0.000076863 0.000138376 0.000062212 7 6 0.000071880 -0.000022169 0.000159883 8 1 -0.000011711 -0.000000206 0.000039844 9 6 0.000176607 0.000071044 -0.000375099 10 1 0.000008156 -0.000033389 0.000019193 11 6 -0.000207834 -0.000193998 0.000310013 12 1 -0.000016148 0.000001921 -0.000035850 13 6 -0.000041390 0.000142225 -0.000096330 14 1 0.000018476 0.000026846 -0.000025741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375099 RMS 0.000113738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232501 RMS 0.000067735 Search for a local minimum. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2935034E-06 0.9451312E-05 0.3105425E-01 Update second derivatives using D2CorL and points 8 9 Trust test= 9.54D-01 RLast= 2.15D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 2.81965894D-07. Quartic linear search produced a step of 0.24375. Iteration 1 RMS(Cart)= 0.00112731 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12335 -0.00016 0.00011 -0.00045 -0.00033 2.12301 R2 2.12821 -0.00006 0.00006 -0.00021 -0.00015 2.12806 R3 2.87357 -0.00017 0.00017 -0.00069 -0.00051 2.87305 R4 2.80301 0.00002 0.00005 0.00005 0.00010 2.80311 R5 2.12821 -0.00006 0.00006 -0.00021 -0.00015 2.12806 R6 2.12335 -0.00016 0.00011 -0.00045 -0.00033 2.12301 R7 2.80301 0.00002 0.00005 0.00004 0.00010 2.80311 R8 2.07926 -0.00002 0.00007 -0.00010 -0.00002 2.07923 R9 2.53763 -0.00010 0.00002 -0.00017 -0.00015 2.53748 R10 2.07822 -0.00001 0.00001 -0.00004 -0.00003 2.07820 R11 2.73863 0.00023 0.00004 0.00049 0.00053 2.73916 R12 2.07822 -0.00001 0.00001 -0.00004 -0.00003 2.07820 R13 2.53763 -0.00011 0.00002 -0.00017 -0.00015 2.53748 R14 2.07926 -0.00002 0.00007 -0.00010 -0.00002 2.07923 A1 1.86150 0.00003 0.00023 0.00026 0.00050 1.86200 A2 1.90050 -0.00007 0.00004 -0.00056 -0.00052 1.89998 A3 1.90909 -0.00001 -0.00034 -0.00013 -0.00050 1.90858 A4 1.90900 -0.00006 0.00006 -0.00041 -0.00033 1.90866 A5 1.87849 0.00007 -0.00014 0.00082 0.00072 1.87921 A6 2.00028 0.00006 0.00015 0.00005 0.00019 2.00047 A7 1.90900 -0.00006 0.00006 -0.00039 -0.00033 1.90866 A8 1.90050 -0.00007 0.00004 -0.00057 -0.00052 1.89998 A9 2.00028 0.00003 0.00015 0.00004 0.00019 2.00047 A10 1.86150 0.00007 0.00023 0.00027 0.00050 1.86200 A11 1.87849 0.00006 -0.00014 0.00083 0.00072 1.87921 A12 1.90909 -0.00002 -0.00034 -0.00014 -0.00050 1.90858 A13 2.02082 0.00004 -0.00010 0.00020 0.00010 2.02092 A14 2.13838 -0.00004 0.00021 -0.00021 0.00000 2.13837 A15 2.12348 0.00000 -0.00011 0.00000 -0.00010 2.12338 A16 2.12928 -0.00001 -0.00008 -0.00001 -0.00009 2.12919 A17 2.10332 0.00000 0.00001 0.00003 0.00005 2.10337 A18 2.05058 0.00002 0.00007 -0.00002 0.00004 2.05062 A19 2.05058 0.00002 0.00007 -0.00002 0.00004 2.05062 A20 2.10332 -0.00001 0.00001 0.00003 0.00005 2.10337 A21 2.12928 -0.00001 -0.00008 -0.00001 -0.00009 2.12919 A22 2.13838 -0.00005 0.00021 -0.00020 0.00000 2.13837 A23 2.02082 0.00004 -0.00010 0.00020 0.00010 2.02092 A24 2.12348 0.00001 -0.00011 0.00000 -0.00010 2.12338 D1 0.46945 -0.00003 -0.00213 -0.00035 -0.00249 0.46696 D2 -1.55860 -0.00003 -0.00247 -0.00013 -0.00261 -1.56121 D3 2.49751 -0.00007 -0.00179 -0.00057 -0.00238 2.49514 D4 -2.45418 0.00000 0.00125 -0.00051 0.00045 -2.45373 D5 0.72120 0.00002 0.00130 -0.00074 0.00068 0.72189 D6 1.81302 -0.00006 0.00122 -0.00120 -0.00027 1.81276 D7 2.86082 -0.00003 0.00120 -0.00145 -0.00026 2.86056 D8 -0.31456 -0.00005 0.00115 -0.00162 -0.00049 -0.31506 D9 -1.29478 -0.00005 0.00127 -0.00130 -0.00003 -1.29481 D10 -3.11383 0.00001 -0.00068 0.00057 -0.00010 -3.11392 D11 0.02627 0.00008 0.00036 0.00236 0.00293 0.02920 D12 -0.00798 -0.00002 -0.00073 0.00039 -0.00034 -0.00832 D13 -3.00965 -0.00001 -0.00019 -0.00157 -0.00135 -3.01101 D14 0.13336 -0.00010 -0.00117 -0.00260 -0.00424 0.12912 D15 0.13051 0.00006 0.00080 0.00015 0.00154 0.13205 D16 0.02627 0.00009 0.00036 0.00204 0.00293 0.02920 D17 3.13212 0.00007 0.00030 0.00229 0.00268 3.13480 D18 -3.11383 -0.00001 -0.00068 0.00096 -0.00010 -3.11392 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003435 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.014953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496800 -1.416330 0.127472 2 1 0 -3.298913 -1.700191 -0.606133 3 1 0 -2.470900 -2.227509 0.908158 4 6 0 -1.161160 -1.371762 -0.597481 5 1 0 -1.334871 -1.142615 -1.686273 6 1 0 -0.689886 -2.390636 -0.553496 7 6 0 -0.206314 -0.365398 -0.072314 8 1 0 0.841782 -0.492611 -0.382050 9 6 0 -0.593239 0.662794 0.699800 10 1 0 0.118257 1.418408 1.063445 11 6 0 -1.982386 0.810992 1.086274 12 1 0 -2.267522 1.734247 1.611360 13 6 0 -2.874936 -0.151800 0.804434 14 1 0 -3.932476 -0.061776 1.094483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123449 0.000000 3 H 1.126122 1.804646 0.000000 4 C 1.520353 2.162851 2.171328 0.000000 5 H 2.171328 2.309773 3.032924 1.126122 0.000000 6 H 2.162851 2.699353 2.309773 1.123449 1.804646 7 C 2.527983 3.410396 3.091461 1.483341 2.117208 8 H 3.501285 4.319006 3.955801 2.197975 2.619412 9 C 2.876432 3.822280 3.452951 2.478889 3.082671 10 H 3.968665 4.918353 4.474433 3.490076 4.028816 11 C 2.478889 3.302048 3.082671 2.876432 3.452951 12 H 3.490076 4.216207 4.028816 3.968665 4.474433 13 C 1.483341 2.137047 2.117208 2.527983 3.091461 14 H 2.197975 2.444974 2.619412 3.501285 3.955801 6 7 8 9 10 6 H 0.000000 7 C 2.137047 0.000000 8 H 2.444974 1.100284 0.000000 9 C 3.302048 1.342777 2.136503 0.000000 10 H 4.216207 2.139452 2.502985 1.099735 0.000000 11 C 3.822280 2.425005 3.439663 1.449501 2.186818 12 H 4.918353 3.389962 4.312812 2.186818 2.468178 13 C 3.410396 2.817065 3.916361 2.425005 3.389962 14 H 4.319006 3.916361 5.015905 3.439663 4.312812 11 12 13 14 11 C 0.000000 12 H 1.099735 0.000000 13 C 1.342777 2.139452 0.000000 14 H 2.136503 2.502985 1.100284 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723881 0.232089 -1.198793 2 1 0 1.298129 -0.369443 -1.954131 3 1 0 0.771759 1.305390 -1.536260 4 6 0 -0.723881 -0.232089 -1.198793 5 1 0 -0.771759 -1.305390 -1.536260 6 1 0 -1.298129 0.369443 -1.954131 7 6 0 -1.401210 -0.143439 0.117895 8 1 0 -2.499554 -0.205078 0.096333 9 6 0 -0.723881 -0.035500 1.272288 10 1 0 -1.234083 0.003921 2.245713 11 6 0 0.723881 0.035500 1.272288 12 1 0 1.234083 -0.003921 2.245713 13 6 0 1.401210 0.143439 0.117895 14 1 0 2.499554 0.205078 0.096333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492976 5.0363119 2.6558139 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1437039063 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 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= 0.674D+00 DiagD=T ESCF= 6.372059 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149452 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.788994 Diff=-0.360D+00 RMSDP= 0.271D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 0.740290 Diff=-0.487D-01 RMSDP= 0.215D-03. It= 5 PL= 0.742D-03 DiagD=F ESCF= 0.753893 Diff= 0.136D-01 RMSDP= 0.894D-04. It= 6 PL= 0.329D-03 DiagD=F ESCF= 0.753843 Diff=-0.499D-04 RMSDP= 0.733D-04. It= 7 PL= 0.359D-04 DiagD=F ESCF= 0.753820 Diff=-0.230D-04 RMSDP= 0.430D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.753830 Diff= 0.997D-05 RMSDP= 0.191D-05. It= 9 PL= 0.667D-05 DiagD=F ESCF= 0.753830 Diff=-0.231D-07 RMSDP= 0.172D-05. It= 10 PL= 0.449D-06 DiagD=F ESCF= 0.753830 Diff=-0.124D-07 RMSDP= 0.943D-07. Energy= 0.027703271760 NIter= 11. Dipole moment= 0.000000 0.000000 -0.169760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113119 -0.000005088 0.000047656 2 1 0.000000297 -0.000000831 0.000015904 3 1 -0.000000340 0.000025867 -0.000019490 4 6 0.000109875 -0.000007684 -0.000054418 5 1 0.000006180 -0.000002868 0.000031665 6 1 0.000002597 0.000012229 -0.000009871 7 6 0.000013829 0.000000778 -0.000002000 8 1 -0.000013714 0.000009086 -0.000007605 9 6 -0.000010532 -0.000042462 0.000050155 10 1 -0.000014690 0.000009466 -0.000012274 11 6 0.000003512 0.000014819 -0.000064788 12 1 0.000014402 -0.000010599 0.000011674 13 6 -0.000012608 0.000004026 0.000004545 14 1 0.000014310 -0.000006740 0.000008847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113119 RMS 0.000032224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115916 RMS 0.000020069 Search for a local minimum. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1384373E-06 0.1601522E-05 0.8644109E-01 Update second derivatives using D2CorL and points 9 10 Trust test= 9.32D-01 RLast= 8.38D-03 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.02325430D-08. Quartic linear search produced a step of -0.13760. Iteration 1 RMS(Cart)= 0.00015000 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12301 -0.00001 0.00005 -0.00008 -0.00003 2.12298 R2 2.12806 -0.00003 0.00002 -0.00011 -0.00009 2.12798 R3 2.87305 0.00012 0.00007 0.00024 0.00031 2.87336 R4 2.80311 -0.00001 -0.00001 -0.00003 -0.00005 2.80306 R5 2.12806 -0.00003 0.00002 -0.00011 -0.00009 2.12798 R6 2.12301 -0.00001 0.00005 -0.00008 -0.00003 2.12298 R7 2.80311 -0.00001 -0.00001 -0.00003 -0.00005 2.80306 R8 2.07923 -0.00001 0.00000 -0.00004 -0.00003 2.07920 R9 2.53748 -0.00001 0.00002 -0.00005 -0.00003 2.53745 R10 2.07820 -0.00001 0.00000 -0.00002 -0.00002 2.07818 R11 2.73916 -0.00003 -0.00007 0.00000 -0.00007 2.73909 R12 2.07820 -0.00001 0.00000 -0.00002 -0.00002 2.07818 R13 2.53748 -0.00001 0.00002 -0.00005 -0.00003 2.53745 R14 2.07923 -0.00001 0.00000 -0.00004 -0.00003 2.07920 A1 1.86200 0.00000 -0.00007 0.00004 -0.00003 1.86197 A2 1.89998 0.00002 0.00007 0.00005 0.00012 1.90010 A3 1.90858 0.00000 0.00007 -0.00001 0.00006 1.90864 A4 1.90866 0.00000 0.00005 -0.00012 -0.00008 1.90858 A5 1.87921 0.00000 -0.00010 0.00003 -0.00007 1.87914 A6 2.00047 -0.00001 -0.00003 0.00002 0.00000 2.00047 A7 1.90866 -0.00001 0.00005 -0.00012 -0.00008 1.90858 A8 1.89998 0.00002 0.00007 0.00004 0.00012 1.90010 A9 2.00047 -0.00001 -0.00003 0.00002 0.00000 2.00047 A10 1.86200 -0.00001 -0.00007 0.00004 -0.00003 1.86197 A11 1.87921 0.00000 -0.00010 0.00003 -0.00007 1.87914 A12 1.90858 0.00000 0.00007 -0.00001 0.00006 1.90864 A13 2.02092 0.00000 -0.00001 0.00003 0.00002 2.02094 A14 2.13837 -0.00001 0.00000 -0.00004 -0.00004 2.13833 A15 2.12338 0.00000 0.00001 0.00000 0.00002 2.12339 A16 2.12919 0.00000 0.00001 0.00001 0.00002 2.12922 A17 2.10337 0.00002 -0.00001 0.00007 0.00006 2.10344 A18 2.05062 -0.00002 -0.00001 -0.00008 -0.00008 2.05053 A19 2.05062 -0.00002 -0.00001 -0.00008 -0.00008 2.05053 A20 2.10337 0.00002 -0.00001 0.00007 0.00006 2.10344 A21 2.12919 0.00000 0.00001 0.00001 0.00002 2.12922 A22 2.13837 -0.00001 0.00000 -0.00005 -0.00004 2.13833 A23 2.02092 0.00000 -0.00001 0.00003 0.00002 2.02094 A24 2.12338 0.00000 0.00001 0.00000 0.00002 2.12339 D1 0.46696 0.00000 0.00034 -0.00013 0.00022 0.46718 D2 -1.56121 0.00000 0.00036 -0.00013 0.00023 -1.56098 D3 2.49514 0.00001 0.00033 -0.00012 0.00021 2.49534 D4 -2.45373 0.00000 -0.00006 0.00000 -0.00005 -2.45378 D5 0.72189 0.00000 -0.00009 0.00035 0.00018 0.72207 D6 1.81276 0.00000 0.00004 -0.00006 0.00000 1.81275 D7 2.86056 0.00002 0.00004 0.00034 0.00039 2.86094 D8 -0.31506 0.00001 0.00007 0.00007 0.00016 -0.31490 D9 -1.29481 0.00001 0.00000 0.00023 0.00023 -1.29459 D10 -3.11392 0.00001 0.00001 0.00033 0.00034 -3.11359 D11 0.02920 -0.00001 -0.00040 0.00022 -0.00019 0.02901 D12 -0.00832 0.00000 0.00005 0.00005 0.00009 -0.00823 D13 -3.01101 0.00000 0.00019 -0.00043 -0.00028 -3.01128 D14 0.12912 0.00002 0.00058 -0.00037 0.00023 0.12935 D15 0.13205 -0.00002 -0.00021 -0.00054 -0.00078 0.13127 D16 0.02920 -0.00001 -0.00040 0.00023 -0.00019 0.02901 D17 3.13480 -0.00002 -0.00037 -0.00014 -0.00043 3.13437 D18 -3.11392 0.00001 0.00001 0.00030 0.00034 -3.11359 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.766468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1234 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1261 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5204 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.4833 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1261 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1234 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4833 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3428 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4495 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3428 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6847 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8607 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.3538 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3583 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.671 -DE/DX = 0.0 ! ! A6 A(4,1,13) 114.6185 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3583 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.8607 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.6185 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6847 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.671 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.3538 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7901 -DE/DX = 0.0 ! ! A14 A(4,7,9) 122.5197 -DE/DX = 0.0 ! ! A15 A(8,7,9) 121.6606 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.9938 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.5145 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.4917 -DE/DX = 0.0 ! ! A19 A(9,11,12) 117.4917 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.5145 -DE/DX = 0.0 ! ! A21 A(12,11,13) 121.9938 -DE/DX = 0.0 ! ! A22 A(1,13,11) 122.5197 -DE/DX = 0.0 ! ! A23 A(1,13,14) 115.7901 -DE/DX = 0.0 ! ! A24 A(11,13,14) 121.6606 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 26.7549 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -89.4509 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 142.9607 -DE/DX = 0.0 ! ! D4 D(2,1,13,11) -140.5883 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 41.361 -DE/DX = 0.0 ! ! D6 D(3,1,13,11) 103.8633 -DE/DX = 0.0 ! ! D7 D(1,4,7,8) 163.8979 -DE/DX = 0.0 ! ! D8 D(1,4,7,9) -18.0515 -DE/DX = 0.0 ! ! D9 D(5,4,7,8) -74.1873 -DE/DX = 0.0 ! ! D10 D(4,7,9,10) -178.4146 -DE/DX = 0.0 ! ! D11 D(4,7,9,11) 1.6731 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) -0.4767 -DE/DX = 0.0 ! ! D13 D(7,9,11,12) -172.518 -DE/DX = 0.0 ! ! D14 D(7,9,11,13) 7.3982 -DE/DX = 0.0 ! ! D15 D(10,9,11,12) 7.5658 -DE/DX = 0.0 ! ! D16 D(9,11,13,1) 1.6731 -DE/DX = 0.0 ! ! D17 D(9,11,13,14) 179.611 -DE/DX = 0.0 ! ! D18 D(12,11,13,1) -178.4146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496800 -1.416330 0.127472 2 1 0 -3.298913 -1.700191 -0.606133 3 1 0 -2.470900 -2.227509 0.908158 4 6 0 -1.161160 -1.371762 -0.597481 5 1 0 -1.334871 -1.142615 -1.686273 6 1 0 -0.689886 -2.390636 -0.553496 7 6 0 -0.206314 -0.365398 -0.072314 8 1 0 0.841782 -0.492611 -0.382050 9 6 0 -0.593239 0.662794 0.699800 10 1 0 0.118257 1.418408 1.063445 11 6 0 -1.982386 0.810992 1.086274 12 1 0 -2.267522 1.734247 1.611360 13 6 0 -2.874936 -0.151800 0.804434 14 1 0 -3.932476 -0.061776 1.094483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123449 0.000000 3 H 1.126122 1.804646 0.000000 4 C 1.520353 2.162851 2.171328 0.000000 5 H 2.171328 2.309773 3.032924 1.126122 0.000000 6 H 2.162851 2.699353 2.309773 1.123449 1.804646 7 C 2.527983 3.410396 3.091461 1.483341 2.117208 8 H 3.501285 4.319006 3.955801 2.197975 2.619412 9 C 2.876432 3.822280 3.452951 2.478889 3.082671 10 H 3.968665 4.918353 4.474433 3.490076 4.028816 11 C 2.478889 3.302048 3.082671 2.876432 3.452951 12 H 3.490076 4.216207 4.028816 3.968665 4.474433 13 C 1.483341 2.137047 2.117208 2.527983 3.091461 14 H 2.197975 2.444974 2.619412 3.501285 3.955801 6 7 8 9 10 6 H 0.000000 7 C 2.137047 0.000000 8 H 2.444974 1.100284 0.000000 9 C 3.302048 1.342777 2.136503 0.000000 10 H 4.216207 2.139452 2.502985 1.099735 0.000000 11 C 3.822280 2.425005 3.439663 1.449501 2.186818 12 H 4.918353 3.389962 4.312812 2.186818 2.468178 13 C 3.410396 2.817065 3.916361 2.425005 3.389962 14 H 4.319006 3.916361 5.015905 3.439663 4.312812 11 12 13 14 11 C 0.000000 12 H 1.099735 0.000000 13 C 1.342777 2.139452 0.000000 14 H 2.136503 2.502985 1.100284 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723881 0.232089 -1.198793 2 1 0 1.298129 -0.369443 -1.954131 3 1 0 0.771759 1.305390 -1.536260 4 6 0 -0.723881 -0.232089 -1.198793 5 1 0 -0.771759 -1.305390 -1.536260 6 1 0 -1.298129 0.369443 -1.954131 7 6 0 -1.401210 -0.143439 0.117895 8 1 0 -2.499554 -0.205078 0.096333 9 6 0 -0.723881 -0.035500 1.272288 10 1 0 -1.234083 0.003921 2.245713 11 6 0 0.723881 0.035500 1.272288 12 1 0 1.234083 -0.003921 2.245713 13 6 0 1.401210 0.143439 0.117895 14 1 0 2.499554 0.205078 0.096333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492976 5.0363119 2.6558139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42082 -1.15731 -1.15727 -0.87772 -0.83008 Alpha occ. eigenvalues -- -0.63837 -0.61858 -0.56624 -0.54908 -0.51334 Alpha occ. eigenvalues -- -0.49097 -0.46147 -0.43086 -0.41917 -0.41665 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08253 0.14004 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15745 0.16057 0.16481 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18116 0.19182 0.19183 0.21389 0.21444 Alpha virt. eigenvalues -- 0.22598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129146 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.913759 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.912176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.912176 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913759 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154912 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877244 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872724 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872724 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.154912 0.000000 14 H 0.000000 0.877244 Mulliken atomic charges: 1 1 C -0.129146 2 H 0.086241 3 H 0.087824 4 C -0.129146 5 H 0.087824 6 H 0.086241 7 C -0.154912 8 H 0.122756 9 C -0.140039 10 H 0.127276 11 C -0.140039 12 H 0.127276 13 C -0.154912 14 H 0.122756 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044918 2 H 0.000000 3 H 0.000000 4 C 0.044918 5 H 0.000000 6 H 0.000000 7 C -0.032156 8 H 0.000000 9 C -0.012762 10 H 0.000000 11 C -0.012762 12 H 0.000000 13 C -0.032156 14 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C6H8|PCUSER|17-Feb-2011|0||# opt am1 geom=c onnectivity||cyclohexadiene am1 optimisation||0,1|C,-2.4967995834,-1.4 163304999,0.1274717327|H,-3.2989126552,-1.7001909382,-0.6061328777|H,- 2.4708996701,-2.2275087556,0.9081578905|C,-1.161160339,-1.3717622939,- 0.597480706|H,-1.3348710836,-1.1426146997,-1.6862726064|H,-0.689885872 4,-2.3906359688,-0.5534958834|C,-0.2063140242,-0.3653976573,-0.0723140 074|H,0.8417817317,-0.4926110178,-0.382049509|C,-0.5932392719,0.662793 7585,0.6998000133|H,0.1182567597,1.4184075699,1.0634448433|C,-1.982386 1421,0.8109923937,1.0862738355|H,-2.2675216883,1.7342465865,1.61136031 71|C,-2.8749359772,-0.1518002783,0.8044337068|H,-3.9324762319,-0.06177 62617,1.0944825301||Version=IA32W-G03RevE.01|State=1-A|HF=0.0277033|RM SD=0.000e+000|RMSF=3.222e-005|Thermal=0.|Dipole=-0.0371775,-0.1463929, -0.0774951|PG=C02 [X(C6H8)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 17 14:44:43 2011.