Entering Link 1 = C:\G09W\l1.exe PID= 1860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Diels Alder\khaiming_ts_method1_opt+ freq.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- khaiming_ts_method1_opt+freq ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.19519 1.19306 -0.27425 C 1.24528 0.96428 -0.54866 C 0.48483 3.53397 -0.27429 C -0.66433 2.49087 -0.27355 H -0.58877 0.17815 -0.53703 H -1.58052 2.98029 -0.69196 H 0.25816 4.57969 -0.27434 H 1.63712 -0.03137 -0.55511 C 1.71286 3.18263 1.51694 H 2.56925 3.90404 1.5298 H 1.0989 3.37339 2.43381 C 2.34011 1.91175 1.79163 H 3.45982 1.9038 1.80555 H 1.98879 1.37291 2.70827 H 1.89196 1.79498 -0.74004 H 1.50378 3.20742 -0.27476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4841 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.38 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.552 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.4436 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.804 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3612 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 99.0923 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 137.1363 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.0 calculate D2E/DX2 analytically ! ! A6 A(8,2,15) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 107.7934 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 120.0 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 105.924 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 120.0 calculate D2E/DX2 analytically ! ! A12 A(1,4,3) 112.3559 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 133.5485 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 108.1724 calculate D2E/DX2 analytically ! ! A15 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 122.5514 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 103.4538 calculate D2E/DX2 analytically ! ! A20 A(10,9,16) 95.2315 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 103.438 calculate D2E/DX2 analytically ! ! A22 A(11,9,16) 138.3562 calculate D2E/DX2 analytically ! ! A23 A(12,9,16) 104.5625 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 116.3 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 116.2984 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9675 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -0.0325 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -21.6063 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,15) 158.3937 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -12.071 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 136.8228 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -159.8125 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -10.9187 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) 179.97 calculate D2E/DX2 analytically ! ! D10 D(7,3,4,6) 23.18 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) -58.8308 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,6) 144.3792 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,1) -0.03 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,6) -156.82 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,10) 178.454 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,11) -63.9841 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,12) 57.2249 calculate D2E/DX2 analytically ! ! D18 D(7,3,9,10) -51.9299 calculate D2E/DX2 analytically ! ! D19 D(7,3,9,11) 65.632 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,12) -173.159 calculate D2E/DX2 analytically ! ! D21 D(3,9,12,13) 115.9774 calculate D2E/DX2 analytically ! ! D22 D(3,9,12,14) -115.8772 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,13) -8.0323 calculate D2E/DX2 analytically ! ! D24 D(10,9,12,14) 120.1131 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,13) -120.0237 calculate D2E/DX2 analytically ! ! D26 D(11,9,12,14) 8.1217 calculate D2E/DX2 analytically ! ! D27 D(16,9,12,13) 91.1171 calculate D2E/DX2 analytically ! ! D28 D(16,9,12,14) -140.7375 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195193 1.193060 -0.274254 2 6 0 1.245276 0.964277 -0.548659 3 6 0 0.484832 3.533974 -0.274291 4 6 0 -0.664335 2.490868 -0.273547 5 1 0 -0.588768 0.178148 -0.537033 6 1 0 -1.580523 2.980288 -0.691956 7 1 0 0.258163 4.579690 -0.274336 8 1 0 1.637122 -0.031371 -0.555115 9 6 0 1.712858 3.182626 1.516939 10 1 0 2.569251 3.904039 1.529795 11 1 0 1.098896 3.373386 2.433809 12 6 0 2.340111 1.911750 1.791634 13 1 0 3.459821 1.903799 1.805549 14 1 0 1.988788 1.372912 2.708271 15 1 0 1.891965 1.794980 -0.740040 16 1 0 1.503783 3.207417 -0.274759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484113 0.000000 3 C 2.437686 2.693862 0.000000 4 C 1.380000 2.460240 1.551984 0.000000 5 H 1.119822 1.995458 3.533160 2.328907 0.000000 6 H 2.299521 3.474187 2.178693 1.119821 2.976503 7 H 3.416839 3.757772 1.070000 2.283458 4.489974 8 H 2.221597 1.070000 3.757435 3.426029 2.235802 9 C 3.287462 3.066986 2.200000 3.055391 4.306179 10 H 4.271552 3.836024 2.781453 3.962976 5.303502 11 H 3.709730 3.836711 2.781487 3.349268 4.677998 12 C 3.348459 2.751970 3.215854 3.691483 4.123882 13 H 4.264958 3.365889 3.979167 4.655744 4.985643 14 H 3.701024 3.365618 3.978411 4.144891 4.313149 15 H 2.221597 1.070000 2.284960 2.690082 2.968062 16 H 2.635176 2.274538 1.070000 2.283458 3.691074 6 7 8 9 10 6 H 0.000000 7 H 2.472500 0.000000 8 H 4.409314 4.821021 0.000000 9 C 3.970707 2.697516 3.824777 0.000000 10 H 4.796886 3.008741 4.550073 1.119826 0.000000 11 H 4.135725 3.081567 4.562425 1.119817 1.805762 12 C 4.762496 3.964927 3.126842 1.443617 2.022444 13 H 5.727253 4.662288 3.555256 2.184164 2.206834 14 H 5.185092 4.708974 3.570065 2.184142 2.851727 15 H 3.669528 3.262023 1.853294 2.655484 3.171593 16 H 3.120670 1.853294 3.253633 1.804026 2.208375 11 12 13 14 15 11 H 0.000000 12 C 2.022223 0.000000 13 H 2.851029 1.119825 0.000000 14 H 2.206611 1.119820 1.805737 0.000000 15 H 3.632306 2.573683 2.991662 3.475395 0.000000 16 H 2.743687 2.578406 3.138979 3.535408 1.536929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422776 0.707536 -0.445898 2 6 0 -0.600557 1.362370 0.601833 3 6 0 -0.491917 -1.328045 0.519620 4 6 0 -1.520898 -0.668943 -0.437166 5 1 0 -2.071901 1.574911 -0.729266 6 1 0 -2.371847 -1.382686 -0.580188 7 1 0 -0.461444 -2.392776 0.621199 8 1 0 -0.505995 2.428039 0.619408 9 6 0 1.519326 -0.726700 -0.138627 10 1 0 2.284582 -1.165180 0.551394 11 1 0 1.715347 -1.136750 -1.162065 12 6 0 1.919484 0.655959 -0.248880 13 1 0 2.740602 0.990881 0.434933 14 1 0 2.169976 1.019404 -1.278035 15 1 0 -0.102325 0.768817 1.339640 16 1 0 0.187031 -0.717724 1.077687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6094659 2.7547300 2.0185149 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2279467677 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.288624812426 A.U. after 16 cycles Convg = 0.2650D-08 -V/T = 1.0055 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=9.58D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.25D-03 Max=3.25D-02 LinEq1: Iter= 2 NonCon= 48 RMS=7.89D-04 Max=8.59D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.90D-04 Max=1.68D-03 LinEq1: Iter= 4 NonCon= 48 RMS=3.02D-05 Max=2.38D-04 LinEq1: Iter= 5 NonCon= 34 RMS=5.22D-06 Max=4.01D-05 LinEq1: Iter= 6 NonCon= 2 RMS=1.20D-06 Max=7.88D-06 LinEq1: Iter= 7 NonCon= 0 RMS=2.44D-07 Max=1.60D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.30507 -1.17831 -1.03607 -0.90872 -0.78304 Alpha occ. eigenvalues -- -0.69497 -0.61581 -0.56162 -0.52005 -0.50111 Alpha occ. eigenvalues -- -0.48166 -0.47418 -0.42894 -0.41809 -0.41027 Alpha occ. eigenvalues -- -0.33225 -0.28401 Alpha virt. eigenvalues -- -0.01803 0.01752 0.07350 0.14146 0.14585 Alpha virt. eigenvalues -- 0.15570 0.16585 0.17022 0.17754 0.18139 Alpha virt. eigenvalues -- 0.18701 0.18807 0.19242 0.19563 0.19906 Alpha virt. eigenvalues -- 0.20366 0.22687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146452 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.221749 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.194519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144651 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861775 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850964 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.889366 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888081 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.218585 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890525 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.263311 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.900531 0.000000 0.000000 0.000000 14 H 0.000000 0.894907 0.000000 0.000000 15 H 0.000000 0.000000 0.884132 0.000000 16 H 0.000000 0.000000 0.000000 0.846579 Mulliken atomic charges: 1 1 C -0.146452 2 C -0.221749 3 C -0.194519 4 C -0.144651 5 H 0.138225 6 H 0.149036 7 H 0.110634 8 H 0.111919 9 C -0.218585 10 H 0.096127 11 H 0.109475 12 C -0.263311 13 H 0.099469 14 H 0.105093 15 H 0.115868 16 H 0.153421 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008227 2 C 0.006037 3 C 0.069535 4 C 0.004386 9 C -0.012982 12 C -0.058749 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.146452 2 C -0.221749 3 C -0.194519 4 C -0.144651 5 H 0.138225 6 H 0.149036 7 H 0.110634 8 H 0.111919 9 C -0.218585 10 H 0.096127 11 H 0.109475 12 C -0.263311 13 H 0.099469 14 H 0.105093 15 H 0.115868 16 H 0.153421 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008227 2 C 0.006037 3 C 0.069535 4 C 0.004386 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012982 10 H 0.000000 11 H 0.000000 12 C -0.058749 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7443 Y= -0.3473 Z= 0.3974 Tot= 0.9124 N-N= 1.372279467677D+02 E-N=-1.997113594742D+02 KE=-5.229901885950D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.038 8.935 75.173 11.241 -0.957 34.900 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.119324184 -0.054178825 -0.055822985 2 6 -0.104758180 0.018101036 0.043603603 3 6 -0.119230697 -0.086248662 0.014142643 4 6 0.102992300 0.118817894 -0.027576043 5 1 -0.026379457 0.018981159 0.019773719 6 1 0.003123611 -0.021243054 0.022450548 7 1 -0.005617619 0.011494073 0.000057467 8 1 0.004639646 -0.013471457 -0.000913838 9 6 0.071931374 -0.064456979 0.094643683 10 1 -0.016531516 0.012117617 -0.028487873 11 1 -0.024331626 0.008855932 -0.026259785 12 6 -0.015737896 0.069179580 0.018069240 13 1 -0.013100112 -0.012649791 -0.024314080 14 1 -0.009333040 -0.011276490 -0.026684007 15 1 0.018398916 -0.003092550 -0.006970753 16 1 0.014610113 0.009070516 -0.015711539 ------------------------------------------------------------------- Cartesian Forces: Max 0.119324184 RMS 0.048442279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.129845235 RMS 0.029877638 Search for a saddle point. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.41536 -0.02782 -0.00233 0.00539 0.00670 Eigenvalues --- 0.00960 0.01490 0.01866 0.02204 0.02618 Eigenvalues --- 0.02825 0.03148 0.03616 0.03922 0.04436 Eigenvalues --- 0.05141 0.06687 0.06830 0.07605 0.08351 Eigenvalues --- 0.08867 0.09323 0.09815 0.10994 0.13412 Eigenvalues --- 0.13646 0.18763 0.25421 0.31053 0.31495 Eigenvalues --- 0.32046 0.32589 0.32945 0.33864 0.34478 Eigenvalues --- 0.37746 0.38913 0.41033 0.42860 0.52649 Eigenvalues --- 0.58878 1.496951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A8 A17 A10 R8 D11 1 0.47008 0.33894 -0.31573 0.30995 -0.23208 A23 D6 D5 D12 A15 1 0.20660 -0.18723 -0.17949 -0.16133 -0.15942 RFO step: Lambda0=2.217361471D-04 Lambda=-1.69022418D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.07820074 RMS(Int)= 0.00240248 Iteration 2 RMS(Cart)= 0.00337278 RMS(Int)= 0.00068903 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00068902 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80457 -0.08616 0.00000 -0.05974 -0.05974 2.74483 R2 2.60782 0.03547 0.00000 0.02640 0.02640 2.63422 R3 2.11616 -0.01257 0.00000 -0.00543 -0.00543 2.11072 R4 2.02201 0.01424 0.00000 0.00845 0.00845 2.03046 R5 2.02201 0.00997 0.00000 0.00985 0.00985 2.03185 R6 2.93283 -0.12985 0.00000 -0.12290 -0.12290 2.80993 R7 2.02201 0.01242 0.00000 0.00902 0.00902 2.03102 R8 4.15740 -0.00477 0.00000 0.14497 0.14356 4.30096 R9 2.02201 0.00492 0.00000 0.01110 0.01244 2.03445 R10 2.11615 -0.02023 0.00000 -0.00556 -0.00556 2.11060 R11 2.11617 -0.00516 0.00000 -0.00512 -0.00512 2.11104 R12 2.11615 -0.00665 0.00000 -0.00699 -0.00699 2.10916 R13 2.72804 -0.06269 0.00000 -0.04272 -0.04272 2.68532 R14 3.40912 0.01125 0.00000 -0.03572 -0.03473 3.37438 R15 2.11616 -0.01331 0.00000 -0.00618 -0.00618 2.10999 R16 2.11615 -0.01349 0.00000 -0.00632 -0.00632 2.10983 A1 2.06579 0.06999 0.00000 0.01005 0.01011 2.07590 A2 1.72949 -0.00254 0.00000 0.03484 0.03497 1.76445 A3 2.39348 -0.05648 0.00000 -0.03688 -0.03711 2.35637 A4 2.09440 -0.01197 0.00000 0.00073 0.00069 2.09508 A5 2.09440 0.02308 0.00000 0.00816 0.00811 2.10251 A6 2.09440 -0.01111 0.00000 -0.00889 -0.00894 2.08545 A7 2.09440 -0.00111 0.00000 0.00426 0.00393 2.09833 A8 1.88135 -0.02632 0.00000 -0.03150 -0.03061 1.85074 A9 2.09440 0.01484 0.00000 0.01892 0.01811 2.11250 A10 1.84872 0.01869 0.00000 0.05046 0.05061 1.89933 A11 2.09440 -0.01374 0.00000 -0.02318 -0.02374 2.07066 A12 1.96098 0.07750 0.00000 0.02501 0.02500 1.98598 A13 2.33086 -0.04168 0.00000 -0.04041 -0.04087 2.28999 A14 1.88796 -0.02205 0.00000 0.02688 0.02706 1.91503 A15 1.91065 -0.00695 0.00000 -0.00818 -0.00770 1.90295 A16 1.91069 -0.01466 0.00000 -0.02275 -0.02120 1.88950 A17 2.13893 -0.04734 0.00000 -0.06409 -0.06537 2.07355 A18 1.87565 0.00469 0.00000 0.01780 0.01620 1.89185 A19 1.80561 0.03723 0.00000 0.04530 0.04490 1.85051 A20 1.66210 -0.01891 0.00000 -0.02187 -0.02168 1.64042 A21 1.80533 0.03505 0.00000 0.04471 0.04336 1.84870 A22 2.41477 -0.01142 0.00000 -0.04445 -0.04584 2.36893 A23 1.82496 -0.03194 0.00000 -0.01782 -0.01613 1.80883 A24 2.02982 0.01428 0.00000 0.01609 0.01576 2.04558 A25 2.02979 0.01441 0.00000 0.01655 0.01622 2.04601 A26 1.87561 -0.00233 0.00000 0.00258 0.00211 1.87772 D1 3.14103 0.00031 0.00000 -0.00111 -0.00149 3.13953 D2 -0.00057 -0.00349 0.00000 -0.01953 -0.01991 -0.02048 D3 -0.37710 0.00133 0.00000 0.00372 0.00410 -0.37301 D4 2.76449 -0.00247 0.00000 -0.01470 -0.01432 2.75017 D5 -0.21068 0.00308 0.00000 0.00530 0.00551 -0.20517 D6 2.38801 0.03916 0.00000 0.04628 0.04555 2.43355 D7 -2.78926 -0.03670 0.00000 -0.03100 -0.03027 -2.81952 D8 -0.19057 -0.00062 0.00000 0.00998 0.00978 -0.18079 D9 3.14107 0.01037 0.00000 0.00612 0.00653 -3.13558 D10 0.40457 -0.00138 0.00000 -0.00275 -0.00316 0.40141 D11 -1.02679 0.01218 0.00000 0.05062 0.05163 -0.97516 D12 2.51989 0.00042 0.00000 0.04175 0.04194 2.56183 D13 -0.00052 0.00910 0.00000 -0.05682 -0.05701 -0.05754 D14 -2.73703 -0.00266 0.00000 -0.06569 -0.06670 -2.80373 D15 3.11461 0.00775 0.00000 -0.02342 -0.02328 3.09133 D16 -1.11673 0.00083 0.00000 -0.01992 -0.02033 -1.13706 D17 0.99876 -0.00097 0.00000 -0.02908 -0.02855 0.97022 D18 -0.90635 0.00186 0.00000 -0.00528 -0.00529 -0.91164 D19 1.14549 -0.00506 0.00000 -0.00179 -0.00234 1.14316 D20 -3.02219 -0.00686 0.00000 -0.01095 -0.01056 -3.03275 D21 2.02419 -0.00739 0.00000 -0.01183 -0.01267 2.01151 D22 -2.02244 0.01827 0.00000 0.02525 0.02456 -1.99788 D23 -0.14019 0.00162 0.00000 0.00343 0.00437 -0.13582 D24 2.09637 0.02728 0.00000 0.04051 0.04160 2.13797 D25 -2.09481 -0.02910 0.00000 -0.04782 -0.04897 -2.14378 D26 0.14175 -0.00344 0.00000 -0.01074 -0.01174 0.13001 D27 1.59029 -0.01649 0.00000 -0.01140 -0.01064 1.57966 D28 -2.45633 0.00917 0.00000 0.02568 0.02659 -2.42974 Item Value Threshold Converged? Maximum Force 0.129845 0.000450 NO RMS Force 0.029878 0.000300 NO Maximum Displacement 0.230416 0.001800 NO RMS Displacement 0.079465 0.001200 NO Predicted change in Energy=-4.654354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138917 1.217885 -0.236885 2 6 0 1.275584 0.983233 -0.469011 3 6 0 0.444529 3.559075 -0.305730 4 6 0 -0.622997 2.524168 -0.286351 5 1 0 -0.563556 0.209122 -0.459699 6 1 0 -1.563341 2.944511 -0.718195 7 1 0 0.186562 4.601934 -0.337880 8 1 0 1.667959 -0.016390 -0.433184 9 6 0 1.725404 3.175866 1.536155 10 1 0 2.578618 3.896926 1.542948 11 1 0 1.100076 3.361602 2.441799 12 6 0 2.298650 1.888062 1.715647 13 1 0 3.412616 1.816955 1.688783 14 1 0 1.943248 1.287691 2.587290 15 1 0 1.934353 1.802631 -0.694153 16 1 0 1.483261 3.286572 -0.229529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452501 0.000000 3 C 2.413777 2.711509 0.000000 4 C 1.393971 2.452031 1.486950 0.000000 5 H 1.116946 1.995438 3.501732 2.322287 0.000000 6 H 2.289515 3.459509 2.139943 1.116881 2.923823 7 H 3.401165 3.781291 1.074772 2.230506 4.458062 8 H 2.196991 1.074471 3.781134 3.424102 2.243038 9 C 3.233119 3.005108 2.275968 3.043227 4.245509 10 H 4.210708 3.772995 2.843605 3.934608 5.242495 11 H 3.647735 3.763012 2.831546 3.333629 4.596139 12 C 3.194253 2.576454 3.211856 3.598423 3.967770 13 H 4.084173 3.149297 3.977764 4.548349 4.796983 14 H 3.509452 3.143159 3.971764 4.046271 4.090418 15 H 2.202151 1.075211 2.335711 2.688300 2.972169 16 H 2.628874 2.325049 1.076582 2.240717 3.703125 6 7 8 9 10 6 H 0.000000 7 H 2.440051 0.000000 8 H 4.391977 4.851035 0.000000 9 C 3.993928 2.813133 3.751279 0.000000 10 H 4.814113 3.123537 4.477549 1.117116 0.000000 11 H 4.153711 3.177978 4.472007 1.116120 1.811240 12 C 4.685578 4.005370 2.939759 1.421009 2.035619 13 H 5.641371 4.719205 3.302684 2.171777 2.245685 14 H 5.095827 4.756761 3.301465 2.171991 2.881398 15 H 3.679447 3.319307 1.856855 2.627490 3.131417 16 H 3.104445 1.850228 3.314385 1.785646 2.171179 11 12 13 14 15 11 H 0.000000 12 C 2.033518 0.000000 13 H 2.881112 1.116556 0.000000 14 H 2.243483 1.116475 1.801798 0.000000 15 H 3.600083 2.438677 2.804256 3.321613 0.000000 16 H 2.699714 2.530692 3.092266 3.484478 1.619086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317002 0.790466 -0.420515 2 6 0 -0.448232 1.372656 0.587479 3 6 0 -0.622136 -1.331720 0.495894 4 6 0 -1.538503 -0.585725 -0.406760 5 1 0 -1.910790 1.683047 -0.734017 6 1 0 -2.465884 -1.183476 -0.580197 7 1 0 -0.698619 -2.400332 0.581649 8 1 0 -0.263749 2.431160 0.592180 9 6 0 1.488012 -0.797498 -0.168872 10 1 0 2.221149 -1.292747 0.513173 11 1 0 1.641300 -1.196187 -1.200024 12 6 0 1.863498 0.572028 -0.220614 13 1 0 2.664821 0.908431 0.480393 14 1 0 2.092361 1.001337 -1.225518 15 1 0 0.001091 0.753747 1.343217 16 1 0 0.164500 -0.826221 1.029470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6209578 2.9033129 2.0767325 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.1287643402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.242846539169 A.U. after 14 cycles Convg = 0.8566D-08 -V/T = 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.100692144 -0.050407545 -0.047899260 2 6 -0.087163406 0.018171980 0.036726754 3 6 -0.099993156 -0.072111539 0.011752871 4 6 0.084412149 0.100319055 -0.030017859 5 1 -0.025136367 0.017730986 0.018389166 6 1 0.000844601 -0.018787164 0.021146683 7 1 -0.004150675 0.010285525 -0.000986987 8 1 0.004673804 -0.011192303 -0.000867652 9 6 0.067899130 -0.059995013 0.087715608 10 1 -0.015770808 0.012141319 -0.026779876 11 1 -0.023660870 0.009526338 -0.025101305 12 6 -0.007450270 0.056865613 0.024789111 13 1 -0.012056821 -0.009753859 -0.024057420 14 1 -0.010798124 -0.009252863 -0.024857853 15 1 0.015807786 -0.002613931 -0.006338621 16 1 0.011850883 0.009073401 -0.013613360 ------------------------------------------------------------------- Cartesian Forces: Max 0.100692144 RMS 0.041977374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104736244 RMS 0.024998443 Search for a saddle point. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.41502 -0.02620 -0.00018 0.00539 0.00677 Eigenvalues --- 0.01019 0.01563 0.02010 0.02201 0.02617 Eigenvalues --- 0.02740 0.03101 0.03604 0.03948 0.04450 Eigenvalues --- 0.05270 0.06664 0.06846 0.07624 0.08412 Eigenvalues --- 0.08807 0.09326 0.10011 0.10996 0.13434 Eigenvalues --- 0.13645 0.19127 0.27197 0.31052 0.31495 Eigenvalues --- 0.32134 0.32702 0.32943 0.33863 0.34421 Eigenvalues --- 0.37776 0.38916 0.41057 0.42897 0.52828 Eigenvalues --- 0.58864 1.498081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A8 A17 R8 A10 D11 1 0.45878 0.34560 0.31712 -0.31643 -0.23687 A23 D6 D5 D12 A15 1 0.19801 -0.18765 -0.17654 -0.16903 -0.16621 RFO step: Lambda0=1.111402786D-04 Lambda=-1.32845965D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.07796103 RMS(Int)= 0.00256303 Iteration 2 RMS(Cart)= 0.00352749 RMS(Int)= 0.00083386 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00083385 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00083385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74483 -0.07036 0.00000 -0.04655 -0.04655 2.69828 R2 2.63422 0.02961 0.00000 0.02015 0.02015 2.65438 R3 2.11072 -0.01013 0.00000 -0.00541 -0.00541 2.10531 R4 2.03046 0.01209 0.00000 0.00743 0.00743 2.03788 R5 2.03185 0.00902 0.00000 0.00972 0.00972 2.04157 R6 2.80993 -0.10474 0.00000 -0.08640 -0.08640 2.72353 R7 2.03102 0.01101 0.00000 0.00822 0.00822 2.03924 R8 4.30096 0.00033 0.00000 0.14138 0.13941 4.44037 R9 2.03445 0.00542 0.00000 0.01307 0.01501 2.04946 R10 2.11060 -0.01596 0.00000 -0.00541 -0.00541 2.10519 R11 2.11104 -0.00437 0.00000 -0.00513 -0.00513 2.10591 R12 2.10916 -0.00553 0.00000 -0.00699 -0.00699 2.10217 R13 2.68532 -0.04958 0.00000 -0.03424 -0.03424 2.65108 R14 3.37438 0.01210 0.00000 -0.03974 -0.03832 3.33607 R15 2.10999 -0.01083 0.00000 -0.00577 -0.00577 2.10421 R16 2.10983 -0.01099 0.00000 -0.00598 -0.00598 2.10385 A1 2.07590 0.05564 0.00000 0.00485 0.00488 2.08078 A2 1.76445 0.00341 0.00000 0.03771 0.03780 1.80225 A3 2.35637 -0.04975 0.00000 -0.03461 -0.03481 2.32156 A4 2.09508 -0.00895 0.00000 0.00326 0.00310 2.09819 A5 2.10251 0.01889 0.00000 0.00243 0.00228 2.10478 A6 2.08545 -0.01000 0.00000 -0.00621 -0.00636 2.07909 A7 2.09833 0.00000 0.00000 0.00350 0.00311 2.10143 A8 1.85074 -0.02139 0.00000 -0.03311 -0.03209 1.81865 A9 2.11250 0.01249 0.00000 0.01335 0.01244 2.12495 A10 1.89933 0.01603 0.00000 0.05578 0.05589 1.95522 A11 2.07066 -0.01258 0.00000 -0.02032 -0.02079 2.04986 A12 1.98598 0.06381 0.00000 0.02131 0.02121 2.00720 A13 2.28999 -0.03879 0.00000 -0.04032 -0.04085 2.24914 A14 1.91503 -0.01348 0.00000 0.03253 0.03265 1.94768 A15 1.90295 -0.00677 0.00000 -0.00691 -0.00663 1.89631 A16 1.88950 -0.01385 0.00000 -0.02456 -0.02257 1.86693 A17 2.07355 -0.04174 0.00000 -0.06717 -0.06843 2.00512 A18 1.89185 0.00338 0.00000 0.01797 0.01626 1.90811 A19 1.85051 0.03305 0.00000 0.04467 0.04411 1.89462 A20 1.64042 -0.01739 0.00000 -0.02320 -0.02278 1.61764 A21 1.84870 0.03017 0.00000 0.04421 0.04249 1.89119 A22 2.36893 -0.01238 0.00000 -0.05293 -0.05462 2.31431 A23 1.80883 -0.02682 0.00000 -0.01226 -0.01044 1.79839 A24 2.04558 0.01253 0.00000 0.01455 0.01419 2.05977 A25 2.04601 0.01261 0.00000 0.01523 0.01487 2.06088 A26 1.87772 -0.00204 0.00000 0.00567 0.00518 1.88290 D1 3.13953 -0.00061 0.00000 -0.00814 -0.00847 3.13106 D2 -0.02048 -0.00470 0.00000 -0.04115 -0.04148 -0.06195 D3 -0.37301 0.00255 0.00000 -0.00067 -0.00035 -0.37335 D4 2.75017 -0.00154 0.00000 -0.03368 -0.03335 2.71682 D5 -0.20517 0.00138 0.00000 -0.00703 -0.00673 -0.21190 D6 2.43355 0.03299 0.00000 0.04000 0.03923 2.47278 D7 -2.81952 -0.03271 0.00000 -0.04267 -0.04189 -2.86141 D8 -0.18079 -0.00110 0.00000 0.00436 0.00406 -0.17673 D9 -3.13558 0.00889 0.00000 -0.00093 -0.00046 -3.13604 D10 0.40141 -0.00294 0.00000 -0.01701 -0.01746 0.38395 D11 -0.97516 0.01177 0.00000 0.04856 0.04970 -0.92546 D12 2.56183 -0.00006 0.00000 0.03247 0.03270 2.59453 D13 -0.05754 0.00668 0.00000 -0.06628 -0.06652 -0.12405 D14 -2.80373 -0.00515 0.00000 -0.08236 -0.08351 -2.88724 D15 3.09133 0.00670 0.00000 -0.03154 -0.03152 3.05981 D16 -1.13706 -0.00081 0.00000 -0.02775 -0.02830 -1.16536 D17 0.97022 -0.00150 0.00000 -0.03658 -0.03599 0.93423 D18 -0.91164 0.00258 0.00000 -0.01275 -0.01275 -0.92439 D19 1.14316 -0.00494 0.00000 -0.00895 -0.00954 1.13362 D20 -3.03275 -0.00563 0.00000 -0.01779 -0.01722 -3.04997 D21 2.01151 -0.00763 0.00000 -0.01141 -0.01266 1.99886 D22 -1.99788 0.01706 0.00000 0.03059 0.02949 -1.96839 D23 -0.13582 0.00282 0.00000 0.00723 0.00818 -0.12764 D24 2.13797 0.02751 0.00000 0.04923 0.05032 2.18829 D25 -2.14378 -0.02943 0.00000 -0.05311 -0.05438 -2.19816 D26 0.13001 -0.00475 0.00000 -0.01111 -0.01223 0.11778 D27 1.57966 -0.01520 0.00000 -0.00898 -0.00771 1.57195 D28 -2.42974 0.00949 0.00000 0.03302 0.03444 -2.39530 Item Value Threshold Converged? Maximum Force 0.104736 0.000450 NO RMS Force 0.024998 0.000300 NO Maximum Displacement 0.219042 0.001800 NO RMS Displacement 0.079046 0.001200 NO Predicted change in Energy=-3.535356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084753 1.239518 -0.196472 2 6 0 1.309649 1.010172 -0.401035 3 6 0 0.414942 3.583154 -0.334916 4 6 0 -0.586651 2.547497 -0.297903 5 1 0 -0.536974 0.236317 -0.370436 6 1 0 -1.551244 2.894237 -0.734208 7 1 0 0.125705 4.620302 -0.406798 8 1 0 1.713807 0.013868 -0.317440 9 6 0 1.743641 3.168014 1.558099 10 1 0 2.600071 3.881045 1.555710 11 1 0 1.107120 3.360142 2.449958 12 6 0 2.249733 1.862779 1.649392 13 1 0 3.352100 1.723030 1.577673 14 1 0 1.875390 1.211881 2.471378 15 1 0 1.964054 1.820748 -0.687191 16 1 0 1.465455 3.367141 -0.173805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427866 0.000000 3 C 2.400311 2.724906 0.000000 4 C 1.404635 2.443350 1.441230 0.000000 5 H 1.114082 2.002450 3.479759 2.312852 0.000000 6 H 2.275490 3.441718 2.121304 1.114016 2.868033 7 H 3.393852 3.799316 1.079121 2.194500 4.433936 8 H 2.179832 1.078402 3.798309 3.422245 2.262367 9 C 3.184438 2.946666 2.349742 3.043032 4.185129 10 H 4.154045 3.706205 2.904823 3.920386 5.180264 11 H 3.594608 3.700209 2.878258 3.328662 4.518402 12 C 3.040641 2.411421 3.203689 3.507972 3.806682 13 H 3.897863 2.931733 3.967992 4.439740 4.596775 14 H 3.310642 2.934537 3.953622 3.938837 3.853198 15 H 2.185462 1.080354 2.372746 2.680636 2.977566 16 H 2.632573 2.373018 1.084526 2.213223 3.721619 6 7 8 9 10 6 H 0.000000 7 H 2.428715 0.000000 8 H 4.373875 4.873324 0.000000 9 C 4.023170 2.930474 3.669765 0.000000 10 H 4.842617 3.243521 4.387393 1.114402 0.000000 11 H 4.174073 3.272955 4.384531 1.112423 1.816569 12 C 4.603573 4.042690 2.752112 1.402890 2.050587 13 H 5.546108 4.768851 3.032605 2.162291 2.285402 14 H 4.984770 4.791934 3.039548 2.162843 2.913425 15 H 3.675856 3.360901 1.861223 2.627744 3.111262 16 H 3.104540 1.849224 3.365523 1.765370 2.131355 11 12 13 14 15 11 H 0.000000 12 C 2.046599 0.000000 13 H 2.912208 1.113502 0.000000 14 H 2.281606 1.113311 1.800182 0.000000 15 H 3.598025 2.354358 2.658163 3.217941 0.000000 16 H 2.648129 2.490431 3.054539 3.436595 1.703966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201863 0.870823 -0.401617 2 6 0 -0.294819 1.366363 0.583529 3 6 0 -0.753924 -1.317479 0.477116 4 6 0 -1.558640 -0.487627 -0.383652 5 1 0 -1.725579 1.789596 -0.751987 6 1 0 -2.548767 -0.953175 -0.593282 7 1 0 -0.948955 -2.376095 0.553260 8 1 0 -0.002397 2.404351 0.578811 9 6 0 1.453791 -0.874215 -0.194298 10 1 0 2.149141 -1.418142 0.485794 11 1 0 1.564570 -1.270547 -1.227803 12 6 0 1.807342 0.483375 -0.201458 13 1 0 2.585737 0.824941 0.517792 14 1 0 2.013772 0.965959 -1.183273 15 1 0 0.069837 0.720937 1.369415 16 1 0 0.131321 -0.935267 0.973554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6448386 3.0350338 2.1349591 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9714079405 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.209076784423 A.U. after 14 cycles Convg = 0.2265D-08 -V/T = 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.080049092 -0.043833295 -0.041647078 2 6 -0.068657997 0.015318021 0.029123031 3 6 -0.076149807 -0.054409739 0.013469042 4 6 0.063558795 0.076796120 -0.030688576 5 1 -0.023190839 0.016366743 0.017294054 6 1 -0.000176081 -0.015773768 0.019476327 7 1 -0.003116482 0.008968901 -0.002091166 8 1 0.004484764 -0.009303066 -0.001096082 9 6 0.059398714 -0.052024710 0.078000132 10 1 -0.014412441 0.011797568 -0.024240508 11 1 -0.022012456 0.010003358 -0.023132988 12 6 0.001328201 0.043024284 0.030723581 13 1 -0.010878124 -0.006745285 -0.022710723 14 1 -0.011535282 -0.006894871 -0.022410472 15 1 0.013116497 -0.002079576 -0.006660316 16 1 0.008193447 0.008789316 -0.013408260 ------------------------------------------------------------------- Cartesian Forces: Max 0.080049092 RMS 0.034367103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075385594 RMS 0.020018255 Search for a saddle point. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.40815 -0.02074 0.00015 0.00540 0.00684 Eigenvalues --- 0.01127 0.01624 0.02194 0.02448 0.02567 Eigenvalues --- 0.02696 0.03063 0.03592 0.03946 0.04431 Eigenvalues --- 0.05615 0.06594 0.06846 0.07648 0.08509 Eigenvalues --- 0.08722 0.09338 0.10351 0.11002 0.13529 Eigenvalues --- 0.13648 0.19386 0.29686 0.31050 0.31495 Eigenvalues --- 0.32247 0.32938 0.33280 0.33862 0.34296 Eigenvalues --- 0.37988 0.38932 0.41105 0.43081 0.53291 Eigenvalues --- 0.58813 1.501171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A8 R8 A17 A10 D11 1 0.43804 0.36180 0.33533 -0.30080 -0.22552 A23 D6 D5 A15 A13 1 0.18733 -0.17919 -0.17353 -0.17304 -0.16490 RFO step: Lambda0=3.638230061D-04 Lambda=-9.51125759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.06057444 RMS(Int)= 0.00238252 Iteration 2 RMS(Cart)= 0.00296867 RMS(Int)= 0.00074779 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00074777 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00074777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69828 -0.05355 0.00000 -0.05108 -0.05108 2.64720 R2 2.65438 0.02377 0.00000 0.01296 0.01296 2.66734 R3 2.10531 -0.00802 0.00000 -0.00430 -0.00430 2.10101 R4 2.03788 0.01019 0.00000 0.00838 0.00838 2.04627 R5 2.04157 0.00815 0.00000 0.00696 0.00696 2.04853 R6 2.72353 -0.07539 0.00000 -0.07204 -0.07204 2.65149 R7 2.03924 0.00959 0.00000 0.00829 0.00829 2.04753 R8 4.44037 0.00305 0.00000 -0.06444 -0.06583 4.37454 R9 2.04946 0.00585 0.00000 0.00212 0.00371 2.05317 R10 2.10519 -0.01239 0.00000 -0.00407 -0.00407 2.10111 R11 2.10591 -0.00348 0.00000 -0.00527 -0.00527 2.10064 R12 2.10217 -0.00422 0.00000 -0.00366 -0.00366 2.09851 R13 2.65108 -0.03588 0.00000 -0.02441 -0.02441 2.62666 R14 3.33607 0.01394 0.00000 0.12460 0.12541 3.46148 R15 2.10421 -0.00846 0.00000 -0.00615 -0.00615 2.09807 R16 2.10385 -0.00864 0.00000 -0.00613 -0.00613 2.09772 A1 2.08078 0.04492 0.00000 0.02236 0.02225 2.10303 A2 1.80225 0.00575 0.00000 0.05761 0.05775 1.86000 A3 2.32156 -0.04348 0.00000 -0.06241 -0.06324 2.25832 A4 2.09819 -0.00652 0.00000 -0.00110 -0.00122 2.09697 A5 2.10478 0.01496 0.00000 0.02008 0.01996 2.12475 A6 2.07909 -0.00865 0.00000 -0.01771 -0.01783 2.06126 A7 2.10143 -0.00024 0.00000 0.00865 0.00777 2.10920 A8 1.81865 -0.01119 0.00000 -0.01518 -0.01498 1.80367 A9 2.12495 0.01002 0.00000 0.00794 0.00781 2.13275 A10 1.95522 0.00845 0.00000 -0.03016 -0.03012 1.92511 A11 2.04986 -0.00971 0.00000 -0.01081 -0.01106 2.03880 A12 2.00720 0.05642 0.00000 0.03182 0.03184 2.03904 A13 2.24914 -0.03814 0.00000 -0.04747 -0.04767 2.20147 A14 1.94768 -0.00891 0.00000 0.02047 0.02061 1.96828 A15 1.89631 -0.00788 0.00000 -0.02779 -0.02838 1.86793 A16 1.86693 -0.01341 0.00000 -0.03679 -0.03527 1.83166 A17 2.00512 -0.03097 0.00000 -0.01492 -0.01571 1.98941 A18 1.90811 0.00253 0.00000 0.01197 0.01036 1.91846 A19 1.89462 0.02678 0.00000 0.03857 0.03852 1.93314 A20 1.61764 -0.01490 0.00000 -0.03565 -0.03454 1.58310 A21 1.89119 0.02349 0.00000 0.02939 0.02855 1.91973 A22 2.31431 -0.01277 0.00000 -0.00921 -0.01078 2.30353 A23 1.79839 -0.02010 0.00000 -0.02945 -0.02792 1.77047 A24 2.05977 0.01041 0.00000 0.01360 0.01324 2.07301 A25 2.06088 0.01045 0.00000 0.01241 0.01205 2.07293 A26 1.88290 -0.00156 0.00000 0.00820 0.00773 1.89062 D1 3.13106 -0.00028 0.00000 0.01036 0.00912 3.14019 D2 -0.06195 -0.00540 0.00000 0.03908 0.03784 -0.02411 D3 -0.37335 0.00291 0.00000 0.03337 0.03460 -0.33875 D4 2.71682 -0.00222 0.00000 0.06208 0.06332 2.78014 D5 -0.21190 -0.00288 0.00000 0.07278 0.07215 -0.13975 D6 2.47278 0.02423 0.00000 0.09422 0.09296 2.56574 D7 -2.86141 -0.02985 0.00000 0.00180 0.00306 -2.85835 D8 -0.17673 -0.00274 0.00000 0.02324 0.02387 -0.15287 D9 -3.13604 0.00513 0.00000 -0.00466 -0.00425 -3.14029 D10 0.38395 -0.00597 0.00000 -0.00357 -0.00364 0.38031 D11 -0.92546 0.00634 0.00000 -0.05379 -0.05328 -0.97874 D12 2.59453 -0.00477 0.00000 -0.05270 -0.05267 2.54186 D13 -0.12405 0.00506 0.00000 0.04832 0.04812 -0.07593 D14 -2.88724 -0.00605 0.00000 0.04941 0.04873 -2.83852 D15 3.05981 0.00611 0.00000 0.02215 0.02136 3.08117 D16 -1.16536 -0.00232 0.00000 0.00170 0.00151 -1.16385 D17 0.93423 -0.00149 0.00000 0.00330 0.00335 0.93758 D18 -0.92439 0.00313 0.00000 0.00052 0.00027 -0.92412 D19 1.13362 -0.00531 0.00000 -0.01994 -0.01958 1.11404 D20 -3.04997 -0.00448 0.00000 -0.01833 -0.01774 -3.06771 D21 1.99886 -0.00789 0.00000 -0.01502 -0.01625 1.98260 D22 -1.96839 0.01490 0.00000 0.03026 0.02917 -1.93922 D23 -0.12764 0.00328 0.00000 0.00212 0.00268 -0.12497 D24 2.18829 0.02606 0.00000 0.04740 0.04810 2.23639 D25 -2.19816 -0.02802 0.00000 -0.05040 -0.05108 -2.24924 D26 0.11778 -0.00523 0.00000 -0.00512 -0.00566 0.11212 D27 1.57195 -0.01296 0.00000 -0.03692 -0.03585 1.53610 D28 -2.39530 0.00983 0.00000 0.00836 0.00957 -2.38573 Item Value Threshold Converged? Maximum Force 0.075386 0.000450 NO RMS Force 0.020018 0.000300 NO Maximum Displacement 0.193270 0.001800 NO RMS Displacement 0.061001 0.001200 NO Predicted change in Energy=-2.786036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046030 1.231117 -0.216519 2 6 0 1.318887 0.968058 -0.390138 3 6 0 0.425868 3.579859 -0.313443 4 6 0 -0.531746 2.555607 -0.262588 5 1 0 -0.580521 0.276330 -0.413528 6 1 0 -1.525855 2.876528 -0.643365 7 1 0 0.125264 4.620214 -0.349339 8 1 0 1.685596 -0.050097 -0.352427 9 6 0 1.730421 3.184906 1.557637 10 1 0 2.554728 3.930550 1.542970 11 1 0 1.059492 3.379550 2.420854 12 6 0 2.236456 1.892405 1.631033 13 1 0 3.333014 1.742035 1.543834 14 1 0 1.852571 1.212344 2.419956 15 1 0 2.032159 1.760798 -0.584917 16 1 0 1.491743 3.379641 -0.248013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400836 0.000000 3 C 2.397639 2.761317 0.000000 4 C 1.411494 2.441602 1.403105 0.000000 5 H 1.111805 2.021580 3.454872 2.284789 0.000000 6 H 2.253765 3.434958 2.100654 1.111861 2.776240 7 H 3.396022 3.842479 1.083508 2.168362 4.401316 8 H 2.158357 1.082837 3.842527 3.422625 2.290322 9 C 3.181304 2.979531 2.314905 2.970965 4.205444 10 H 4.140855 3.747075 2.846278 3.831035 5.197210 11 H 3.576825 3.712716 2.813891 3.226729 4.511467 12 C 3.010065 2.404472 3.147494 3.418856 3.837615 13 H 3.844193 2.897585 3.908781 4.342975 4.614685 14 H 3.249006 2.870736 3.887426 3.832149 3.850285 15 H 2.176039 1.084035 2.441895 2.703557 3.009836 16 H 2.642327 2.421944 1.086488 2.184892 3.735266 6 7 8 9 10 6 H 0.000000 7 H 2.419316 0.000000 8 H 4.354675 4.924069 0.000000 9 C 3.942441 2.876316 3.757073 0.000000 10 H 4.747861 3.155752 4.493714 1.111612 0.000000 11 H 4.040605 3.175846 4.454837 1.110485 1.819345 12 C 4.505149 3.977430 2.830348 1.389971 2.064724 13 H 5.447891 4.707195 3.085698 2.156472 2.322784 14 H 4.854607 4.718704 3.050859 2.156274 2.941220 15 H 3.729307 3.444997 1.858358 2.590303 3.083635 16 H 3.084692 1.848392 3.436799 1.831737 2.154311 11 12 13 14 15 11 H 0.000000 12 C 2.054425 0.000000 13 H 2.935903 1.110250 0.000000 14 H 2.307761 1.110068 1.799965 0.000000 15 H 3.549803 2.229236 2.494827 3.059790 0.000000 16 H 2.703645 2.509439 3.046760 3.456217 1.739600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234741 0.826666 -0.377395 2 6 0 -0.354714 1.400471 0.549234 3 6 0 -0.680341 -1.340821 0.484759 4 6 0 -1.479929 -0.563327 -0.366632 5 1 0 -1.871160 1.652427 -0.763661 6 1 0 -2.437308 -1.062306 -0.632489 7 1 0 -0.812103 -2.414685 0.543465 8 1 0 -0.169733 2.467297 0.535072 9 6 0 1.473784 -0.831832 -0.193077 10 1 0 2.165768 -1.371558 0.489225 11 1 0 1.556107 -1.245617 -1.220298 12 6 0 1.755625 0.529212 -0.204996 13 1 0 2.503597 0.926405 0.512938 14 1 0 1.906269 1.035095 -1.181541 15 1 0 0.141830 0.806163 1.307769 16 1 0 0.138624 -0.915434 1.058170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890382 3.1482930 2.1637327 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4624438157 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.182565247202 A.U. after 13 cycles Convg = 0.7616D-08 -V/T = 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057033417 -0.037710542 -0.035355799 2 6 -0.049488287 0.011319599 0.022478411 3 6 -0.050827114 -0.032501460 0.011909352 4 6 0.039223375 0.053319002 -0.031500773 5 1 -0.018352571 0.013852841 0.016110822 6 1 -0.001416120 -0.013650862 0.018251880 7 1 -0.002232148 0.007440406 -0.001635372 8 1 0.003981204 -0.007318258 -0.001462918 9 6 0.052844210 -0.042040451 0.075574787 10 1 -0.013153052 0.009798062 -0.023210811 11 1 -0.020148046 0.008658998 -0.021928081 12 6 0.004839117 0.035334833 0.034809038 13 1 -0.008785501 -0.005717151 -0.021451009 14 1 -0.011261250 -0.006477591 -0.020226691 15 1 0.010576887 -0.002373485 -0.007711896 16 1 0.007165880 0.008066059 -0.014650939 ------------------------------------------------------------------- Cartesian Forces: Max 0.075574787 RMS 0.027305207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050326057 RMS 0.015766337 Search for a saddle point. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.40626 -0.01124 -0.00856 0.00544 0.00631 Eigenvalues --- 0.00737 0.01607 0.01637 0.02292 0.02472 Eigenvalues --- 0.02702 0.03051 0.03576 0.03956 0.04427 Eigenvalues --- 0.05732 0.06555 0.06875 0.07695 0.08179 Eigenvalues --- 0.08636 0.09319 0.10808 0.11058 0.13364 Eigenvalues --- 0.13623 0.19819 0.31002 0.31163 0.31497 Eigenvalues --- 0.32327 0.32941 0.33853 0.34122 0.36030 Eigenvalues --- 0.38735 0.39197 0.41447 0.43592 0.53566 Eigenvalues --- 0.58867 1.505101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A8 R8 A17 A10 D11 1 0.43000 0.36187 0.31569 -0.30485 -0.23863 A13 D12 R1 A23 A15 1 -0.18609 -0.18151 -0.18005 0.17994 -0.17957 RFO step: Lambda0=2.905011086D-03 Lambda=-7.64720917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.06451714 RMS(Int)= 0.00195033 Iteration 2 RMS(Cart)= 0.00230770 RMS(Int)= 0.00092926 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00092926 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64720 -0.03599 0.00000 -0.01935 -0.01935 2.62784 R2 2.66734 0.02196 0.00000 -0.00021 -0.00021 2.66713 R3 2.10101 -0.00593 0.00000 -0.00399 -0.00399 2.09702 R4 2.04627 0.00818 0.00000 0.00627 0.00627 2.05254 R5 2.04853 0.00661 0.00000 0.00544 0.00544 2.05397 R6 2.65149 -0.04179 0.00000 0.00205 0.00205 2.65353 R7 2.04753 0.00782 0.00000 0.00504 0.00504 2.05258 R8 4.37454 0.00677 0.00000 -0.08295 -0.08462 4.28991 R9 2.05317 0.00731 0.00000 0.00409 0.00598 2.05915 R10 2.10111 -0.00892 0.00000 -0.00568 -0.00568 2.09543 R11 2.10064 -0.00287 0.00000 -0.00645 -0.00645 2.09419 R12 2.09851 -0.00335 0.00000 -0.00426 -0.00426 2.09425 R13 2.62666 -0.02742 0.00000 -0.01762 -0.01762 2.60904 R14 3.46148 0.01714 0.00000 0.15306 0.15397 3.61546 R15 2.09807 -0.00622 0.00000 -0.00506 -0.00506 2.09301 R16 2.09772 -0.00651 0.00000 -0.00550 -0.00550 2.09223 A1 2.10303 0.03692 0.00000 0.01894 0.01861 2.12164 A2 1.86000 0.00446 0.00000 0.04629 0.04615 1.90615 A3 2.25832 -0.03652 0.00000 -0.04760 -0.04836 2.20996 A4 2.09697 -0.00456 0.00000 -0.00013 -0.00014 2.09682 A5 2.12475 0.01213 0.00000 0.01334 0.01333 2.13807 A6 2.06126 -0.00770 0.00000 -0.01342 -0.01343 2.04783 A7 2.10920 -0.00080 0.00000 0.00805 0.00642 2.11562 A8 1.80367 -0.00221 0.00000 -0.04162 -0.04177 1.76190 A9 2.13275 0.00799 0.00000 0.00002 0.00070 2.13346 A10 1.92511 -0.00057 0.00000 -0.02885 -0.02917 1.89594 A11 2.03880 -0.00708 0.00000 -0.00553 -0.00528 2.03352 A12 2.03904 0.05033 0.00000 0.01695 0.01686 2.05590 A13 2.20147 -0.03688 0.00000 -0.02803 -0.02828 2.17319 A14 1.96828 -0.00533 0.00000 0.02050 0.02050 1.98879 A15 1.86793 -0.01043 0.00000 -0.03178 -0.03248 1.83546 A16 1.83166 -0.01374 0.00000 -0.03618 -0.03407 1.79759 A17 1.98941 -0.01937 0.00000 -0.02885 -0.02960 1.95982 A18 1.91846 0.00229 0.00000 0.01269 0.01063 1.92909 A19 1.93314 0.02142 0.00000 0.04625 0.04580 1.97894 A20 1.58310 -0.01272 0.00000 -0.04079 -0.03897 1.54413 A21 1.91973 0.01772 0.00000 0.03321 0.03170 1.95144 A22 2.30353 -0.01288 0.00000 -0.01074 -0.01264 2.29089 A23 1.77047 -0.01361 0.00000 -0.03766 -0.03586 1.73460 A24 2.07301 0.00865 0.00000 0.01173 0.01129 2.08430 A25 2.07293 0.00868 0.00000 0.01094 0.01050 2.08343 A26 1.89062 -0.00114 0.00000 0.01344 0.01289 1.90351 D1 3.14019 -0.00056 0.00000 -0.00974 -0.01068 3.12951 D2 -0.02411 -0.00724 0.00000 -0.02068 -0.02162 -0.04573 D3 -0.33875 0.00310 0.00000 0.02614 0.02708 -0.31167 D4 2.78014 -0.00358 0.00000 0.01520 0.01614 2.79628 D5 -0.13975 -0.00825 0.00000 0.05349 0.05301 -0.08675 D6 2.56574 0.01528 0.00000 0.08577 0.08478 2.65051 D7 -2.85835 -0.02704 0.00000 -0.01637 -0.01538 -2.87373 D8 -0.15287 -0.00350 0.00000 0.01591 0.01640 -0.13647 D9 -3.14029 0.00181 0.00000 0.00917 0.00962 -3.13067 D10 0.38031 -0.00847 0.00000 -0.00684 -0.00680 0.37351 D11 -0.97874 -0.00144 0.00000 -0.06087 -0.06020 -1.03894 D12 2.54186 -0.01172 0.00000 -0.07688 -0.07662 2.46524 D13 -0.07593 0.00318 0.00000 0.04922 0.04871 -0.02722 D14 -2.83852 -0.00710 0.00000 0.03321 0.03229 -2.80622 D15 3.08117 0.00571 0.00000 0.02240 0.02120 3.10237 D16 -1.16385 -0.00297 0.00000 0.00517 0.00434 -1.15952 D17 0.93758 -0.00139 0.00000 0.00537 0.00500 0.94258 D18 -0.92412 0.00284 0.00000 -0.01446 -0.01424 -0.93836 D19 1.11404 -0.00584 0.00000 -0.03169 -0.03111 1.08294 D20 -3.06771 -0.00425 0.00000 -0.03148 -0.03044 -3.09815 D21 1.98260 -0.00824 0.00000 -0.01988 -0.02163 1.96097 D22 -1.93922 0.01291 0.00000 0.03399 0.03238 -1.90684 D23 -0.12497 0.00308 0.00000 0.00749 0.00848 -0.11649 D24 2.23639 0.02423 0.00000 0.06136 0.06250 2.29889 D25 -2.24924 -0.02586 0.00000 -0.06135 -0.06236 -2.31161 D26 0.11212 -0.00472 0.00000 -0.00748 -0.00835 0.10377 D27 1.53610 -0.01119 0.00000 -0.04123 -0.03974 1.49636 D28 -2.38573 0.00995 0.00000 0.01264 0.01428 -2.37145 Item Value Threshold Converged? Maximum Force 0.050326 0.000450 NO RMS Force 0.015766 0.000300 NO Maximum Displacement 0.239299 0.001800 NO RMS Displacement 0.065115 0.001200 NO Predicted change in Energy=-1.928987D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003490 1.226326 -0.208332 2 6 0 1.352865 0.942467 -0.388240 3 6 0 0.461154 3.591561 -0.299033 4 6 0 -0.479434 2.552512 -0.212897 5 1 0 -0.589982 0.305128 -0.383283 6 1 0 -1.504414 2.846885 -0.516734 7 1 0 0.151623 4.632697 -0.296803 8 1 0 1.701003 -0.086210 -0.369369 9 6 0 1.706230 3.201201 1.558618 10 1 0 2.506425 3.967591 1.537591 11 1 0 0.994349 3.405144 2.383123 12 6 0 2.187222 1.907857 1.604382 13 1 0 3.275543 1.728262 1.504284 14 1 0 1.770550 1.199458 2.346240 15 1 0 2.091684 1.715896 -0.581459 16 1 0 1.533741 3.403071 -0.336084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390595 0.000000 3 C 2.410813 2.796571 0.000000 4 C 1.411385 2.445467 1.404189 0.000000 5 H 1.109695 2.044720 3.451468 2.256543 0.000000 6 H 2.234971 3.436184 2.113148 1.108853 2.704537 7 H 3.410738 3.881899 1.086176 2.175418 4.391505 8 H 2.151798 1.086155 3.881775 3.426608 2.324210 9 C 3.149852 3.002832 2.270124 2.887246 4.175022 10 H 4.102129 3.767082 2.774477 3.739253 5.166346 11 H 3.527702 3.724750 2.740986 3.104567 4.446707 12 C 2.918750 2.366152 3.071996 3.290766 3.772588 13 H 3.727106 2.809949 3.826829 4.210457 4.531060 14 H 3.106293 2.778109 3.799229 3.666383 3.717827 15 H 2.177030 1.086914 2.501303 2.728812 3.036590 16 H 2.663871 2.467794 1.089654 2.188949 3.756285 6 7 8 9 10 6 H 0.000000 7 H 2.445394 0.000000 8 H 4.347351 4.967286 0.000000 9 C 3.839383 2.812218 3.811066 0.000000 10 H 4.643604 3.058179 4.551758 1.108200 0.000000 11 H 3.868415 3.065791 4.501680 1.108231 1.821440 12 C 4.359941 3.896527 2.847526 1.380647 2.085391 13 H 5.308843 4.630177 3.046647 2.152962 2.367962 14 H 4.651453 4.625336 3.005380 2.152083 2.976237 15 H 3.770311 3.514626 1.856125 2.633370 3.119698 16 H 3.093924 1.850345 3.493446 1.913217 2.185281 11 12 13 14 15 11 H 0.000000 12 C 2.066701 0.000000 13 H 2.964479 1.107572 0.000000 14 H 2.338568 1.107158 1.803754 0.000000 15 H 3.584194 2.196333 2.398333 2.990194 0.000000 16 H 2.772189 2.535372 3.037402 3.479490 1.793897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250577 0.765874 -0.365989 2 6 0 -0.424749 1.415932 0.544610 3 6 0 -0.576314 -1.376322 0.510588 4 6 0 -1.385630 -0.639031 -0.368706 5 1 0 -1.956499 1.499600 -0.807285 6 1 0 -2.289079 -1.182713 -0.711845 7 1 0 -0.627371 -2.460675 0.547318 8 1 0 -0.329361 2.497581 0.518764 9 6 0 1.493567 -0.771418 -0.198739 10 1 0 2.196654 -1.288782 0.483985 11 1 0 1.546314 -1.209061 -1.215529 12 6 0 1.659786 0.599008 -0.220911 13 1 0 2.363706 1.073271 0.490627 14 1 0 1.721877 1.122811 -1.194345 15 1 0 0.121288 0.885183 1.320194 16 1 0 0.155968 -0.901476 1.162992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4859471 3.3137959 2.2292436 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0083007934 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.164329292202 A.U. after 14 cycles Convg = 0.3555D-08 -V/T = 1.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043012346 -0.030715392 -0.031788074 2 6 -0.038474156 0.009853038 0.020322544 3 6 -0.044110382 -0.034254890 0.013969668 4 6 0.036948751 0.051170045 -0.032963139 5 1 -0.013761111 0.011291093 0.014948539 6 1 -0.000654443 -0.010839601 0.017145507 7 1 -0.002457858 0.005182020 -0.001232006 8 1 0.003137125 -0.005689855 -0.001321349 9 6 0.041200177 -0.031924056 0.068103351 10 1 -0.010702242 0.007595763 -0.021095074 11 1 -0.017019297 0.007428893 -0.019619780 12 6 0.007829746 0.025239080 0.033879310 13 1 -0.006937122 -0.004050501 -0.019048629 14 1 -0.010101969 -0.005042099 -0.017498087 15 1 0.007760194 -0.001599069 -0.008021170 16 1 0.004330242 0.006355530 -0.015781612 ------------------------------------------------------------------- Cartesian Forces: Max 0.068103351 RMS 0.023740569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044129956 RMS 0.013035138 Search for a saddle point. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.39965 -0.02130 0.00062 0.00548 0.00672 Eigenvalues --- 0.00791 0.01619 0.02260 0.02359 0.02537 Eigenvalues --- 0.02816 0.03112 0.03585 0.03965 0.04427 Eigenvalues --- 0.05867 0.06640 0.06849 0.07669 0.08357 Eigenvalues --- 0.08939 0.09334 0.10959 0.11299 0.13558 Eigenvalues --- 0.13742 0.19753 0.30967 0.31122 0.31497 Eigenvalues --- 0.32401 0.32939 0.33856 0.34129 0.36021 Eigenvalues --- 0.38719 0.39105 0.41468 0.43538 0.53695 Eigenvalues --- 0.58824 1.504061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A8 R8 A10 A17 D11 1 0.42263 0.34402 -0.31512 0.30210 -0.25911 D12 A13 R1 A15 A23 1 -0.20758 -0.19552 -0.18473 -0.18427 0.17518 RFO step: Lambda0=4.190322610D-03 Lambda=-5.40952833D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.10718620 RMS(Int)= 0.00465368 Iteration 2 RMS(Cart)= 0.00545086 RMS(Int)= 0.00067959 Iteration 3 RMS(Cart)= 0.00002162 RMS(Int)= 0.00067936 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62784 -0.02870 0.00000 -0.00467 -0.00467 2.62317 R2 2.66713 0.01640 0.00000 -0.00052 -0.00052 2.66661 R3 2.09702 -0.00437 0.00000 -0.00520 -0.00520 2.09182 R4 2.05254 0.00637 0.00000 0.00394 0.00394 2.05648 R5 2.05397 0.00556 0.00000 0.00901 0.00901 2.06298 R6 2.65353 -0.04413 0.00000 -0.01141 -0.01141 2.64213 R7 2.05258 0.00567 0.00000 0.00443 0.00443 2.05701 R8 4.28991 0.00720 0.00000 0.06776 0.06730 4.35721 R9 2.05915 0.00538 0.00000 0.00660 0.00707 2.06622 R10 2.09543 -0.00697 0.00000 -0.00616 -0.00616 2.08927 R11 2.09419 -0.00207 0.00000 -0.00582 -0.00582 2.08837 R12 2.09425 -0.00230 0.00000 -0.00638 -0.00638 2.08787 R13 2.60904 -0.01842 0.00000 -0.00742 -0.00742 2.60162 R14 3.61546 0.01744 0.00000 -0.00584 -0.00555 3.60991 R15 2.09301 -0.00444 0.00000 -0.00434 -0.00434 2.08867 R16 2.09223 -0.00470 0.00000 -0.00492 -0.00492 2.08731 A1 2.12164 0.02666 0.00000 -0.00221 -0.00239 2.11925 A2 1.90615 0.00505 0.00000 0.03955 0.03944 1.94559 A3 2.20996 -0.02833 0.00000 -0.02646 -0.02679 2.18317 A4 2.09682 -0.00299 0.00000 0.00715 0.00615 2.10298 A5 2.13807 0.00859 0.00000 -0.01249 -0.01348 2.12459 A6 2.04783 -0.00579 0.00000 0.00299 0.00199 2.04982 A7 2.11562 -0.00127 0.00000 0.01184 0.01220 2.12782 A8 1.76190 0.00189 0.00000 -0.04805 -0.04752 1.71439 A9 2.13346 0.00544 0.00000 -0.00096 -0.00136 2.13210 A10 1.89594 -0.00401 0.00000 0.05889 0.05894 1.95488 A11 2.03352 -0.00409 0.00000 -0.01159 -0.01175 2.02178 A12 2.05590 0.03871 0.00000 0.00168 0.00114 2.05704 A13 2.17319 -0.02978 0.00000 -0.02180 -0.02264 2.15056 A14 1.98879 -0.00259 0.00000 0.04096 0.04062 2.02941 A15 1.83546 -0.01073 0.00000 -0.00307 -0.00240 1.83306 A16 1.79759 -0.01222 0.00000 -0.02943 -0.02846 1.76913 A17 1.95982 -0.01178 0.00000 -0.07346 -0.07374 1.88608 A18 1.92909 0.00164 0.00000 0.01648 0.01470 1.94379 A19 1.97894 0.01591 0.00000 0.04072 0.03934 2.01828 A20 1.54413 -0.01025 0.00000 -0.02139 -0.02082 1.52331 A21 1.95144 0.01296 0.00000 0.03872 0.03626 1.98770 A22 2.29089 -0.01204 0.00000 -0.04246 -0.04275 2.24813 A23 1.73460 -0.00875 0.00000 -0.03423 -0.03329 1.70131 A24 2.08430 0.00656 0.00000 0.00508 0.00478 2.08908 A25 2.08343 0.00656 0.00000 0.00644 0.00614 2.08957 A26 1.90351 -0.00059 0.00000 0.01744 0.01707 1.92058 D1 3.12951 -0.00146 0.00000 -0.02445 -0.02487 3.10463 D2 -0.04573 -0.00834 0.00000 -0.10940 -0.10972 -0.15546 D3 -0.31167 0.00349 0.00000 0.00606 0.00638 -0.30528 D4 2.79628 -0.00339 0.00000 -0.07889 -0.07847 2.71781 D5 -0.08675 -0.00849 0.00000 -0.06099 -0.06071 -0.14746 D6 2.65051 0.01082 0.00000 0.01032 0.00944 2.65995 D7 -2.87373 -0.02287 0.00000 -0.10994 -0.10905 -2.98278 D8 -0.13647 -0.00356 0.00000 -0.03863 -0.03891 -0.17537 D9 -3.13067 0.00085 0.00000 0.01097 0.01135 -3.11932 D10 0.37351 -0.00894 0.00000 -0.03966 -0.04022 0.33329 D11 -1.03894 -0.00357 0.00000 0.05545 0.05620 -0.98274 D12 2.46524 -0.01335 0.00000 0.00482 0.00463 2.46987 D13 -0.02722 0.00339 0.00000 -0.01202 -0.01174 -0.03896 D14 -2.80622 -0.00639 0.00000 -0.06265 -0.06332 -2.86954 D15 3.10237 0.00452 0.00000 -0.02666 -0.02616 3.07621 D16 -1.15952 -0.00286 0.00000 -0.02176 -0.02239 -1.18191 D17 0.94258 -0.00084 0.00000 -0.03086 -0.03011 0.91247 D18 -0.93836 0.00207 0.00000 -0.01049 -0.01037 -0.94873 D19 1.08294 -0.00531 0.00000 -0.00559 -0.00660 1.07633 D20 -3.09815 -0.00329 0.00000 -0.01469 -0.01432 -3.11247 D21 1.96097 -0.00806 0.00000 -0.01227 -0.01265 1.94832 D22 -1.90684 0.01029 0.00000 0.03752 0.03723 -1.86961 D23 -0.11649 0.00312 0.00000 0.01590 0.01710 -0.09938 D24 2.29889 0.02147 0.00000 0.06569 0.06699 2.36588 D25 -2.31161 -0.02255 0.00000 -0.07099 -0.07226 -2.38387 D26 0.10377 -0.00420 0.00000 -0.02120 -0.02237 0.08139 D27 1.49636 -0.00913 0.00000 -0.01531 -0.01505 1.48131 D28 -2.37145 0.00922 0.00000 0.03448 0.03483 -2.33662 Item Value Threshold Converged? Maximum Force 0.044130 0.000450 NO RMS Force 0.013035 0.000300 NO Maximum Displacement 0.366636 0.001800 NO RMS Displacement 0.107763 0.001200 NO Predicted change in Energy=-1.476980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068829 1.255099 -0.133353 2 6 0 1.417190 0.994531 -0.335608 3 6 0 0.464420 3.621401 -0.318120 4 6 0 -0.446727 2.566394 -0.210400 5 1 0 -0.535623 0.329444 -0.189268 6 1 0 -1.491245 2.790779 -0.494949 7 1 0 0.140206 4.659616 -0.361370 8 1 0 1.804546 -0.017821 -0.238813 9 6 0 1.703932 3.181530 1.575696 10 1 0 2.519094 3.927632 1.564299 11 1 0 0.969676 3.399565 2.371957 12 6 0 2.101368 1.864241 1.529364 13 1 0 3.170048 1.619351 1.389403 14 1 0 1.628562 1.125606 2.200869 15 1 0 2.102003 1.762597 -0.700136 16 1 0 1.545769 3.459880 -0.307567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388122 0.000000 3 C 2.406245 2.794373 0.000000 4 C 1.411109 2.441437 1.398153 0.000000 5 H 1.106944 2.068148 3.442915 2.238815 0.000000 6 H 2.218759 3.422118 2.132094 1.105592 2.657973 7 H 3.412891 3.881263 1.088520 2.179188 4.385972 8 H 2.155031 1.088242 3.878938 3.427419 2.366313 9 C 3.050499 2.918607 2.305735 2.862493 4.033001 10 H 4.003530 3.664276 2.803384 3.714649 5.035201 11 H 3.418601 3.649022 2.746089 3.060871 4.272170 12 C 2.695718 2.168551 3.029918 3.164267 3.501859 13 H 3.474050 2.537434 3.774157 4.066610 4.229427 14 H 2.810361 2.548641 3.732228 3.492407 3.321193 15 H 2.170851 1.091684 2.506545 2.716975 3.044993 16 H 2.659466 2.468859 1.093397 2.185817 3.761092 6 7 8 9 10 6 H 0.000000 7 H 2.484357 0.000000 8 H 4.337750 4.966233 0.000000 9 C 3.827455 2.895203 3.679459 0.000000 10 H 4.649274 3.146920 4.396407 1.105119 0.000000 11 H 3.826996 3.121990 4.380828 1.104854 1.825340 12 C 4.226485 3.903224 2.599367 1.376718 2.105540 13 H 5.162429 4.635554 2.682539 2.150490 2.404682 14 H 4.446732 4.611887 2.700082 2.150197 3.008259 15 H 3.743085 3.515129 1.863113 2.711318 3.160539 16 H 3.115487 1.848748 3.487993 1.910281 2.161026 11 12 13 14 15 11 H 0.000000 12 C 2.085164 0.000000 13 H 2.996033 1.105277 0.000000 14 H 2.373666 1.104557 1.810646 0.000000 15 H 3.660544 2.231816 2.351045 3.007613 0.000000 16 H 2.741417 2.495810 2.984214 3.427527 1.828736 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053179 0.903137 -0.366156 2 6 0 -0.167891 1.408509 0.576047 3 6 0 -0.766718 -1.320111 0.508558 4 6 0 -1.437962 -0.454485 -0.360323 5 1 0 -1.590734 1.714583 -0.893332 6 1 0 -2.407826 -0.810823 -0.753669 7 1 0 -0.995910 -2.383327 0.552377 8 1 0 0.145149 2.450016 0.536802 9 6 0 1.381925 -0.929225 -0.231005 10 1 0 2.028632 -1.521360 0.441627 11 1 0 1.346480 -1.367772 -1.244476 12 6 0 1.596725 0.430582 -0.219190 13 1 0 2.309832 0.865999 0.504362 14 1 0 1.637700 0.986864 -1.172561 15 1 0 0.152310 0.818969 1.437260 16 1 0 0.056964 -0.983584 1.144021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4811562 3.5418229 2.3501644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2012874985 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.152807185085 A.U. after 14 cycles Convg = 0.6455D-08 -V/T = 1.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025145144 -0.024337084 -0.031483284 2 6 -0.027730994 0.007475029 0.014881433 3 6 -0.033549531 -0.027707818 0.017746810 4 6 0.032021030 0.038589150 -0.030118522 5 1 -0.010455827 0.009676459 0.013382829 6 1 -0.000179926 -0.006808014 0.015408427 7 1 -0.002815641 0.003214567 -0.000833854 8 1 0.002267966 -0.005141710 -0.002274060 9 6 0.027808980 -0.022766416 0.054403201 10 1 -0.008190635 0.006765552 -0.017475907 11 1 -0.013539571 0.007250018 -0.016203569 12 6 0.012960751 0.012978523 0.033829671 13 1 -0.004066489 -0.001071242 -0.013581086 14 1 -0.007997114 -0.002200107 -0.011637134 15 1 0.005755705 -0.002531780 -0.008927481 16 1 0.002566152 0.006614872 -0.017117474 ------------------------------------------------------------------- Cartesian Forces: Max 0.054403201 RMS 0.018891898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044808426 RMS 0.012698139 Search for a saddle point. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.38883 -0.02652 0.00072 0.00347 0.00556 Eigenvalues --- 0.00698 0.01614 0.01921 0.02265 0.02525 Eigenvalues --- 0.03073 0.03540 0.03728 0.04375 0.04768 Eigenvalues --- 0.06362 0.06658 0.06928 0.07586 0.08541 Eigenvalues --- 0.09237 0.10233 0.11005 0.12000 0.13577 Eigenvalues --- 0.17634 0.19701 0.31025 0.31205 0.31497 Eigenvalues --- 0.32394 0.32935 0.33859 0.34134 0.36121 Eigenvalues --- 0.38881 0.39828 0.41504 0.44447 0.54639 Eigenvalues --- 0.58964 1.504351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D12 D11 1 0.37257 0.34638 -0.26614 -0.23787 -0.22630 A17 A13 A15 R1 A22 1 0.22325 -0.21780 -0.19670 -0.18006 -0.17688 RFO step: Lambda0=1.661620863D-02 Lambda=-4.58597772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.06604445 RMS(Int)= 0.00181499 Iteration 2 RMS(Cart)= 0.00181158 RMS(Int)= 0.00082622 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00082621 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00082621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62317 -0.01964 0.00000 0.00833 0.00833 2.63150 R2 2.66661 0.01119 0.00000 -0.01513 -0.01513 2.65148 R3 2.09182 -0.00306 0.00000 -0.00306 -0.00306 2.08876 R4 2.05648 0.00539 0.00000 0.00389 0.00389 2.06037 R5 2.06298 0.00481 0.00000 0.00468 0.00468 2.06767 R6 2.64213 -0.03249 0.00000 -0.02941 -0.02941 2.61272 R7 2.05701 0.00394 0.00000 0.00317 0.00317 2.06018 R8 4.35721 0.01114 0.00000 -0.18118 -0.18247 4.17474 R9 2.06622 0.00612 0.00000 -0.00091 0.00108 2.06730 R10 2.08927 -0.00518 0.00000 -0.00287 -0.00287 2.08640 R11 2.08837 -0.00129 0.00000 -0.00180 -0.00180 2.08658 R12 2.08787 -0.00125 0.00000 0.00001 0.00001 2.08788 R13 2.60162 -0.00932 0.00000 0.01880 0.01880 2.62042 R14 3.60991 0.01724 0.00000 0.09602 0.09636 3.70627 R15 2.08867 -0.00197 0.00000 -0.00096 -0.00096 2.08771 R16 2.08731 -0.00218 0.00000 -0.00115 -0.00115 2.08616 A1 2.11925 0.02377 0.00000 0.01372 0.01313 2.13238 A2 1.94559 0.00183 0.00000 0.02621 0.02570 1.97130 A3 2.18317 -0.02387 0.00000 -0.02402 -0.02476 2.15841 A4 2.10298 -0.00296 0.00000 -0.00699 -0.00748 2.09550 A5 2.12459 0.00694 0.00000 0.00509 0.00460 2.12919 A6 2.04982 -0.00482 0.00000 -0.00397 -0.00447 2.04535 A7 2.12782 -0.00698 0.00000 0.00663 0.00541 2.13322 A8 1.71439 0.02712 0.00000 -0.02387 -0.02358 1.69081 A9 2.13210 0.00563 0.00000 0.00237 0.00164 2.13374 A10 1.95488 -0.02243 0.00000 -0.02323 -0.02310 1.93178 A11 2.02178 0.00187 0.00000 -0.00468 -0.00583 2.01595 A12 2.05704 0.04481 0.00000 0.00574 0.00564 2.06269 A13 2.15056 -0.03275 0.00000 0.00761 0.00754 2.15809 A14 2.02941 -0.00826 0.00000 -0.00614 -0.00626 2.02315 A15 1.83306 -0.01582 0.00000 -0.00588 -0.00695 1.82611 A16 1.76913 -0.01410 0.00000 -0.00715 -0.00484 1.76429 A17 1.88608 0.01054 0.00000 -0.01726 -0.01828 1.86780 A18 1.94379 0.00267 0.00000 -0.00453 -0.00475 1.93904 A19 2.01828 0.00637 0.00000 0.01712 0.01740 2.03569 A20 1.52331 -0.00802 0.00000 -0.01165 -0.01004 1.51327 A21 1.98770 0.00584 0.00000 0.01161 0.01112 1.99882 A22 2.24813 -0.01225 0.00000 0.02670 0.02438 2.27251 A23 1.70131 0.00277 0.00000 -0.04179 -0.04020 1.66111 A24 2.08908 0.00355 0.00000 -0.00528 -0.00529 2.08379 A25 2.08957 0.00351 0.00000 -0.00657 -0.00658 2.08300 A26 1.92058 0.00056 0.00000 0.00833 0.00832 1.92890 D1 3.10463 0.00104 0.00000 -0.02237 -0.02294 3.08169 D2 -0.15546 -0.00783 0.00000 -0.08233 -0.08282 -0.23828 D3 -0.30528 0.00316 0.00000 0.03296 0.03346 -0.27182 D4 2.71781 -0.00571 0.00000 -0.02699 -0.02642 2.69139 D5 -0.14746 -0.01172 0.00000 0.02943 0.02894 -0.11852 D6 2.65995 0.00090 0.00000 0.05356 0.05319 2.71314 D7 -2.98278 -0.01969 0.00000 -0.04281 -0.04245 -3.02523 D8 -0.17537 -0.00707 0.00000 -0.01868 -0.01819 -0.19357 D9 -3.11932 -0.00706 0.00000 0.02131 0.02136 -3.09795 D10 0.33329 -0.01316 0.00000 -0.00360 -0.00348 0.32981 D11 -0.98274 -0.01784 0.00000 -0.02510 -0.02480 -1.00754 D12 2.46987 -0.02394 0.00000 -0.05001 -0.04965 2.42022 D13 -0.03896 0.00361 0.00000 0.10934 0.10889 0.06993 D14 -2.86954 -0.00250 0.00000 0.08443 0.08405 -2.78549 D15 3.07621 0.00526 0.00000 0.02337 0.02280 3.09901 D16 -1.18191 -0.00302 0.00000 0.01349 0.01331 -1.16860 D17 0.91247 0.00108 0.00000 0.01586 0.01598 0.92845 D18 -0.94873 0.00267 0.00000 0.00394 0.00362 -0.94510 D19 1.07633 -0.00561 0.00000 -0.00594 -0.00587 1.07047 D20 -3.11247 -0.00152 0.00000 -0.00357 -0.00319 -3.11566 D21 1.94832 -0.00702 0.00000 0.00451 0.00255 1.95087 D22 -1.86961 0.00556 0.00000 0.00186 -0.00009 -1.86970 D23 -0.09938 0.00166 0.00000 0.01366 0.01384 -0.08555 D24 2.36588 0.01423 0.00000 0.01102 0.01120 2.37707 D25 -2.38387 -0.01466 0.00000 -0.00853 -0.00867 -2.39254 D26 0.08139 -0.00209 0.00000 -0.01117 -0.01131 0.07008 D27 1.48131 -0.00510 0.00000 -0.01715 -0.01522 1.46609 D28 -2.33662 0.00748 0.00000 -0.01979 -0.01786 -2.35448 Item Value Threshold Converged? Maximum Force 0.044808 0.000450 NO RMS Force 0.012698 0.000300 NO Maximum Displacement 0.168261 0.001800 NO RMS Displacement 0.066166 0.001200 NO Predicted change in Energy=-6.197395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111303 1.267808 -0.109710 2 6 0 1.462703 0.992099 -0.301653 3 6 0 0.493795 3.620694 -0.283798 4 6 0 -0.400760 2.572805 -0.168668 5 1 0 -0.519963 0.360601 -0.124646 6 1 0 -1.452190 2.807075 -0.410725 7 1 0 0.171092 4.661977 -0.294923 8 1 0 1.832890 -0.027668 -0.193072 9 6 0 1.651737 3.182174 1.545774 10 1 0 2.454059 3.940695 1.556501 11 1 0 0.899151 3.388196 2.328001 12 6 0 2.050538 1.856509 1.465653 13 1 0 3.121622 1.619471 1.334862 14 1 0 1.564066 1.105171 2.111829 15 1 0 2.151745 1.732302 -0.719400 16 1 0 1.570259 3.459936 -0.394019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392529 0.000000 3 C 2.390121 2.801537 0.000000 4 C 1.403105 2.447205 1.382590 0.000000 5 H 1.105326 2.088321 3.417783 2.215851 0.000000 6 H 2.214603 3.435496 2.113041 1.104074 2.633653 7 H 3.399744 3.890540 1.090198 2.169699 4.359860 8 H 2.156170 1.090300 3.887409 3.428155 2.385655 9 C 2.962830 2.871437 2.209177 2.742879 3.932920 10 H 3.925441 3.623498 2.707718 3.605180 4.948549 11 H 3.325535 3.601937 2.653274 2.930526 4.146769 12 C 2.566898 2.053320 2.931958 3.031987 3.372576 13 H 3.357450 2.413253 3.678373 3.946723 4.120201 14 H 2.659362 2.418255 3.634882 3.348904 3.146329 15 H 2.179651 1.094163 2.550406 2.743179 3.061587 16 H 2.648548 2.471906 1.093968 2.173178 3.747995 6 7 8 9 10 6 H 0.000000 7 H 2.467613 0.000000 8 H 4.344524 4.976416 0.000000 9 C 3.688218 2.787524 3.655064 0.000000 10 H 4.518169 3.026542 4.381182 1.104169 0.000000 11 H 3.656108 3.005381 4.346930 1.104857 1.821594 12 C 4.085765 3.808227 2.519695 1.386669 2.124833 13 H 5.037582 4.540779 2.590073 2.155710 2.425458 14 H 4.284573 4.514831 2.582278 2.154541 3.023355 15 H 3.773428 3.561764 1.864452 2.735535 3.185611 16 H 3.092200 1.847266 3.503246 1.961272 2.194712 11 12 13 14 15 11 H 0.000000 12 C 2.101286 0.000000 13 H 3.009001 1.104769 0.000000 14 H 2.387686 1.103951 1.814983 0.000000 15 H 3.687496 2.190919 2.274507 2.958803 0.000000 16 H 2.804447 2.502004 2.963624 3.438638 1.851680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949785 0.962539 -0.353669 2 6 0 -0.010624 1.424518 0.564856 3 6 0 -0.817273 -1.258012 0.520558 4 6 0 -1.416927 -0.360478 -0.343389 5 1 0 -1.429184 1.777216 -0.926578 6 1 0 -2.393308 -0.667759 -0.757198 7 1 0 -1.100605 -2.310203 0.554446 8 1 0 0.370241 2.443459 0.491005 9 6 0 1.241568 -1.028677 -0.246934 10 1 0 1.855154 -1.677459 0.402515 11 1 0 1.140397 -1.460457 -1.258882 12 6 0 1.533834 0.326681 -0.226048 13 1 0 2.292002 0.707017 0.481795 14 1 0 1.577692 0.885420 -1.177150 15 1 0 0.246710 0.858604 1.465252 16 1 0 -0.043856 -0.955270 1.232554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4602856 3.8318138 2.4722169 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4520921251 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.147948058497 A.U. after 14 cycles Convg = 0.8320D-08 -V/T = 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002793483 -0.016682123 -0.031546200 2 6 -0.012342353 0.013641128 0.024981385 3 6 -0.002525659 -0.004492421 0.024262036 4 6 0.013350475 0.007817729 -0.029536491 5 1 -0.007811538 0.007668214 0.010990034 6 1 -0.001903901 -0.007644260 0.015663648 7 1 -0.002453926 0.002858360 0.000239026 8 1 0.001655855 -0.004853176 -0.003103219 9 6 0.012904247 -0.008689330 0.040402409 10 1 -0.005921636 0.004685783 -0.014488555 11 1 -0.009993771 0.005409499 -0.012658338 12 6 0.012118228 -0.003591908 0.021287821 13 1 -0.001005943 0.000980079 -0.007484557 14 1 -0.005055437 -0.000363014 -0.004820053 15 1 0.003227109 -0.003183211 -0.013483288 16 1 0.002964769 0.006438652 -0.020705658 ------------------------------------------------------------------- Cartesian Forces: Max 0.040402409 RMS 0.013229338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029697264 RMS 0.009439020 Search for a saddle point. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.38340 -0.07625 -0.00026 0.00360 0.00580 Eigenvalues --- 0.00722 0.01654 0.01899 0.02290 0.02575 Eigenvalues --- 0.03062 0.03676 0.03929 0.04702 0.04764 Eigenvalues --- 0.06472 0.06894 0.06942 0.07643 0.08488 Eigenvalues --- 0.09277 0.10294 0.11012 0.11792 0.13576 Eigenvalues --- 0.17419 0.19740 0.31037 0.31412 0.31499 Eigenvalues --- 0.32449 0.32933 0.33859 0.34193 0.37465 Eigenvalues --- 0.38869 0.40401 0.42122 0.46795 0.57367 Eigenvalues --- 0.59194 1.505211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A8 R8 A10 D12 D11 1 0.34448 0.34368 -0.27019 -0.24973 -0.23006 A13 A17 A15 R1 A22 1 -0.21784 0.20532 -0.19189 -0.18056 -0.17636 RFO step: Lambda0=9.800869744D-03 Lambda=-8.81326881D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.05149087 RMS(Int)= 0.00130154 Iteration 2 RMS(Cart)= 0.00181816 RMS(Int)= 0.00052854 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00052854 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63150 -0.00951 0.00000 0.02670 0.02670 2.65820 R2 2.65148 -0.00189 0.00000 -0.03282 -0.03282 2.61867 R3 2.08876 -0.00198 0.00000 -0.00373 -0.00373 2.08503 R4 2.06037 0.00479 0.00000 0.00463 0.00463 2.06499 R5 2.06767 0.00503 0.00000 0.00384 0.00384 2.07151 R6 2.61272 0.00095 0.00000 0.04250 0.04250 2.65521 R7 2.06018 0.00345 0.00000 0.00176 0.00176 2.06193 R8 4.17474 0.00508 0.00000 -0.12866 -0.12912 4.04562 R9 2.06730 0.00612 0.00000 0.00212 0.00326 2.07056 R10 2.08640 -0.00324 0.00000 -0.00326 -0.00326 2.08314 R11 2.08658 -0.00122 0.00000 -0.00222 -0.00222 2.08436 R12 2.08788 -0.00115 0.00000 -0.00185 -0.00185 2.08603 R13 2.62042 0.00407 0.00000 0.03628 0.03628 2.65670 R14 3.70627 0.01602 0.00000 0.09021 0.09007 3.79634 R15 2.08771 -0.00030 0.00000 0.00079 0.00079 2.08850 R16 2.08616 -0.00035 0.00000 0.00104 0.00104 2.08720 A1 2.13238 0.00829 0.00000 -0.00152 -0.00228 2.13009 A2 1.97130 0.00690 0.00000 0.02455 0.02382 1.99512 A3 2.15841 -0.01375 0.00000 -0.00897 -0.00980 2.14861 A4 2.09550 -0.00211 0.00000 -0.01086 -0.01179 2.08371 A5 2.12919 0.00368 0.00000 0.00507 0.00414 2.13333 A6 2.04535 -0.00358 0.00000 -0.00644 -0.00740 2.03795 A7 2.13322 -0.00649 0.00000 -0.00396 -0.00473 2.12850 A8 1.69081 0.02521 0.00000 -0.03380 -0.03419 1.65662 A9 2.13374 0.00351 0.00000 0.00352 0.00362 2.13736 A10 1.93178 -0.02060 0.00000 -0.01272 -0.01304 1.91874 A11 2.01595 0.00272 0.00000 -0.00059 -0.00089 2.01506 A12 2.06269 0.02970 0.00000 0.00875 0.00858 2.07126 A13 2.15809 -0.02515 0.00000 -0.00202 -0.00220 2.15589 A14 2.02315 -0.00138 0.00000 0.00208 0.00192 2.02507 A15 1.82611 -0.01502 0.00000 -0.01684 -0.01756 1.80855 A16 1.76429 -0.01276 0.00000 -0.01304 -0.01180 1.75249 A17 1.86780 0.01692 0.00000 0.01439 0.01392 1.88172 A18 1.93904 0.00294 0.00000 0.00394 0.00378 1.94282 A19 2.03569 0.00158 0.00000 0.00172 0.00198 2.03767 A20 1.51327 -0.00821 0.00000 -0.02737 -0.02657 1.48670 A21 1.99882 0.00307 0.00000 0.00571 0.00549 2.00431 A22 2.27251 -0.01091 0.00000 0.00097 -0.00044 2.27208 A23 1.66111 0.00882 0.00000 0.00876 0.00942 1.67053 A24 2.08379 0.00041 0.00000 -0.01249 -0.01258 2.07121 A25 2.08300 0.00038 0.00000 -0.01425 -0.01434 2.06866 A26 1.92890 0.00241 0.00000 0.01543 0.01532 1.94422 D1 3.08169 0.00022 0.00000 -0.02505 -0.02552 3.05617 D2 -0.23828 -0.01367 0.00000 -0.10801 -0.10827 -0.34655 D3 -0.27182 0.00556 0.00000 0.04370 0.04395 -0.22787 D4 2.69139 -0.00833 0.00000 -0.03926 -0.03880 2.65259 D5 -0.11852 -0.00810 0.00000 0.08894 0.08868 -0.02984 D6 2.71314 0.00441 0.00000 0.12328 0.12298 2.83612 D7 -3.02523 -0.01693 0.00000 0.00856 0.00887 -3.01636 D8 -0.19357 -0.00443 0.00000 0.04290 0.04317 -0.15040 D9 -3.09795 -0.00490 0.00000 0.01519 0.01516 -3.08279 D10 0.32981 -0.01166 0.00000 -0.01567 -0.01576 0.31405 D11 -1.00754 -0.01453 0.00000 -0.02998 -0.02983 -1.03737 D12 2.42022 -0.02129 0.00000 -0.06084 -0.06074 2.35948 D13 0.06993 0.00780 0.00000 0.06455 0.06451 0.13445 D14 -2.78549 0.00104 0.00000 0.03369 0.03360 -2.75189 D15 3.09901 0.00476 0.00000 -0.00259 -0.00314 3.09587 D16 -1.16860 -0.00205 0.00000 -0.00904 -0.00917 -1.17777 D17 0.92845 0.00226 0.00000 -0.00292 -0.00299 0.92546 D18 -0.94510 0.00245 0.00000 -0.03240 -0.03258 -0.97769 D19 1.07047 -0.00436 0.00000 -0.03886 -0.03861 1.03185 D20 -3.11566 -0.00005 0.00000 -0.03273 -0.03243 3.13509 D21 1.95087 -0.00406 0.00000 0.00988 0.00870 1.95957 D22 -1.86970 0.00193 0.00000 -0.00243 -0.00357 -1.87327 D23 -0.08555 0.00193 0.00000 0.01989 0.01984 -0.06571 D24 2.37707 0.00791 0.00000 0.00759 0.00757 2.38464 D25 -2.39254 -0.00767 0.00000 0.00573 0.00572 -2.38682 D26 0.07008 -0.00168 0.00000 -0.00657 -0.00655 0.06353 D27 1.46609 -0.00274 0.00000 -0.00629 -0.00511 1.46098 D28 -2.35448 0.00324 0.00000 -0.01859 -0.01738 -2.37186 Item Value Threshold Converged? Maximum Force 0.029697 0.000450 NO RMS Force 0.009439 0.000300 NO Maximum Displacement 0.186425 0.001800 NO RMS Displacement 0.051810 0.001200 NO Predicted change in Energy=-8.631454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125534 1.273769 -0.113702 2 6 0 1.499691 1.006786 -0.251894 3 6 0 0.519158 3.636708 -0.270677 4 6 0 -0.378894 2.564200 -0.138487 5 1 0 -0.515409 0.375793 -0.128435 6 1 0 -1.441837 2.799131 -0.312073 7 1 0 0.186326 4.675443 -0.242155 8 1 0 1.859910 -0.019398 -0.145657 9 6 0 1.620390 3.174004 1.505957 10 1 0 2.423732 3.929715 1.517856 11 1 0 0.857467 3.387244 2.274739 12 6 0 2.018851 1.828117 1.426740 13 1 0 3.094519 1.599123 1.317508 14 1 0 1.513316 1.089409 2.073782 15 1 0 2.194352 1.730586 -0.693718 16 1 0 1.584942 3.489215 -0.477780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406658 0.000000 3 C 2.400638 2.806829 0.000000 4 C 1.385739 2.442843 1.405078 0.000000 5 H 1.103352 2.115188 3.424051 2.192684 0.000000 6 H 2.196072 3.445100 2.132780 1.102349 2.600876 7 H 3.404641 3.896674 1.091128 2.188051 4.358021 8 H 2.163646 1.092748 3.896198 3.418665 2.408030 9 C 2.910117 2.793106 2.140850 2.659548 3.881090 10 H 3.872692 3.539687 2.629088 3.530271 4.896854 11 H 3.272178 3.530284 2.579889 2.833663 4.090093 12 C 2.502981 1.939568 2.898501 2.956506 3.309121 13 H 3.311962 2.314598 3.647818 3.887916 4.076625 14 H 2.597117 2.327183 3.601885 3.263372 3.078106 15 H 2.196612 1.096197 2.572653 2.761301 3.081852 16 H 2.677803 2.494143 1.095692 2.197140 3.771858 6 7 8 9 10 6 H 0.000000 7 H 2.485226 0.000000 8 H 4.344345 4.985151 0.000000 9 C 3.580922 2.714177 3.603195 0.000000 10 H 4.423741 2.942742 4.322114 1.102996 0.000000 11 H 3.510594 2.905966 4.297490 1.103878 1.822178 12 C 3.992831 3.775000 2.431257 1.405865 2.142183 13 H 4.967302 4.511527 2.506936 2.165368 2.433466 14 H 4.165140 4.470359 2.505093 2.163198 3.034015 15 H 3.809109 3.592806 1.864046 2.692853 3.127275 16 H 3.108869 1.848994 3.535008 2.008937 2.209111 11 12 13 14 15 11 H 0.000000 12 C 2.121035 0.000000 13 H 3.019614 1.105185 0.000000 14 H 2.398034 1.104499 1.825366 0.000000 15 H 3.652877 2.129943 2.207400 2.921297 0.000000 16 H 2.848855 2.564122 3.012364 3.503523 1.873710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727951 1.138325 -0.319463 2 6 0 0.345421 1.357308 0.562922 3 6 0 -1.035634 -1.086021 0.529465 4 6 0 -1.432895 -0.054564 -0.338017 5 1 0 -1.043235 2.033463 -0.882232 6 1 0 -2.427902 -0.166615 -0.799080 7 1 0 -1.517577 -2.064912 0.521573 8 1 0 0.922363 2.282177 0.486409 9 6 0 0.945967 -1.241568 -0.265708 10 1 0 1.420633 -2.009487 0.368005 11 1 0 0.726084 -1.633258 -1.274062 12 6 0 1.520523 0.041327 -0.242840 13 1 0 2.364646 0.232106 0.444541 14 1 0 1.650519 0.578166 -1.199304 15 1 0 0.484825 0.762353 1.473000 16 1 0 -0.272948 -0.942835 1.302996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4694916 4.0124311 2.5529462 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1967265981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.138239585737 A.U. after 15 cycles Convg = 0.2472D-08 -V/T = 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013517876 -0.004793194 -0.029294258 2 6 0.006922689 0.023847724 0.048521541 3 6 0.013302994 -0.010681648 0.046707436 4 6 0.012076654 0.001123738 -0.032600499 5 1 -0.005785839 0.005429962 0.008346971 6 1 -0.001134414 -0.006025645 0.013629632 7 1 -0.002640499 0.001327092 0.000830525 8 1 0.000723675 -0.004828669 -0.004678093 9 6 -0.006230825 0.009223361 0.016887486 10 1 -0.003355588 0.002957680 -0.010014268 11 1 -0.006212743 0.003533086 -0.007729305 12 6 0.005218073 -0.025852854 -0.007087283 13 1 0.001954979 0.002918996 0.000603311 14 1 -0.001540932 0.001661693 0.002484462 15 1 0.000392061 -0.004352119 -0.021210958 16 1 -0.000172409 0.004510797 -0.025396700 ------------------------------------------------------------------- Cartesian Forces: Max 0.048521541 RMS 0.014911504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024469415 RMS 0.007829948 Search for a saddle point. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.49995 -0.07321 0.00312 0.00566 0.00711 Eigenvalues --- 0.01103 0.01653 0.01888 0.02323 0.02599 Eigenvalues --- 0.03182 0.03669 0.03997 0.04751 0.05513 Eigenvalues --- 0.06599 0.06869 0.07203 0.08245 0.09162 Eigenvalues --- 0.09426 0.10632 0.11011 0.12393 0.13673 Eigenvalues --- 0.17488 0.19703 0.31035 0.31392 0.31499 Eigenvalues --- 0.32488 0.32930 0.33855 0.34031 0.37513 Eigenvalues --- 0.38877 0.40352 0.42095 0.46691 0.57449 Eigenvalues --- 0.59240 1.511621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D11 1 0.44968 0.36345 -0.24349 -0.19933 -0.19911 A13 D5 D6 R13 A17 1 -0.19708 -0.19378 -0.18691 -0.17658 0.16720 RFO step: Lambda0=8.517044484D-04 Lambda=-1.02513992D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.05560661 RMS(Int)= 0.00246548 Iteration 2 RMS(Cart)= 0.00239902 RMS(Int)= 0.00077929 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00077928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65820 0.00285 0.00000 0.01154 0.01154 2.66974 R2 2.61867 -0.01832 0.00000 -0.02132 -0.02132 2.59735 R3 2.08503 -0.00117 0.00000 -0.00548 -0.00548 2.07955 R4 2.06499 0.00432 0.00000 0.00693 0.00693 2.07192 R5 2.07151 0.00592 0.00000 0.01131 0.01131 2.08282 R6 2.65521 -0.00936 0.00000 -0.01073 -0.01073 2.64448 R7 2.06193 0.00209 0.00000 0.00356 0.00356 2.06549 R8 4.04562 -0.01852 0.00000 -0.04097 -0.04105 4.00457 R9 2.07056 0.00231 0.00000 0.00789 0.00811 2.07867 R10 2.08314 -0.00234 0.00000 -0.00333 -0.00333 2.07981 R11 2.08436 -0.00053 0.00000 -0.00481 -0.00481 2.07955 R12 2.08603 -0.00041 0.00000 -0.00489 -0.00489 2.08114 R13 2.65670 0.02219 0.00000 0.03716 0.03716 2.69386 R14 3.79634 0.01208 0.00000 0.06673 0.06669 3.86304 R15 2.08850 0.00124 0.00000 0.00201 0.00201 2.09051 R16 2.08720 0.00105 0.00000 0.00135 0.00135 2.08855 A1 2.13009 -0.01318 0.00000 -0.03335 -0.03390 2.09619 A2 1.99512 0.01539 0.00000 0.05057 0.05006 2.04517 A3 2.14861 -0.00052 0.00000 -0.00919 -0.00979 2.13882 A4 2.08371 -0.00178 0.00000 -0.00495 -0.00711 2.07659 A5 2.13333 -0.00137 0.00000 -0.01488 -0.01704 2.11629 A6 2.03795 -0.00175 0.00000 -0.00736 -0.00968 2.02827 A7 2.12850 -0.00044 0.00000 -0.00898 -0.00919 2.11930 A8 1.65662 -0.00636 0.00000 0.00707 0.00720 1.66382 A9 2.13736 -0.00026 0.00000 0.00035 -0.00028 2.13707 A10 1.91874 0.00291 0.00000 -0.00861 -0.00861 1.91014 A11 2.01506 0.00005 0.00000 0.00535 0.00499 2.02005 A12 2.07126 -0.00467 0.00000 0.00948 0.00841 2.07967 A13 2.15589 -0.00231 0.00000 -0.03839 -0.03977 2.11612 A14 2.02507 0.01015 0.00000 0.04874 0.04792 2.07299 A15 1.80855 -0.00698 0.00000 -0.04934 -0.04947 1.75907 A16 1.75249 -0.00734 0.00000 -0.05255 -0.05252 1.69996 A17 1.88172 0.00521 0.00000 0.04799 0.04780 1.92952 A18 1.94282 0.00134 0.00000 0.01965 0.01784 1.96066 A19 2.03767 0.00197 0.00000 0.00465 0.00505 2.04272 A20 1.48670 -0.00640 0.00000 -0.03902 -0.03915 1.44755 A21 2.00431 0.00329 0.00000 0.01454 0.01491 2.01921 A22 2.27208 -0.00542 0.00000 -0.04788 -0.04849 2.22359 A23 1.67053 0.00289 0.00000 0.03265 0.03304 1.70358 A24 2.07121 -0.00348 0.00000 -0.01622 -0.01624 2.05497 A25 2.06866 -0.00299 0.00000 -0.01377 -0.01379 2.05486 A26 1.94422 0.00419 0.00000 0.02672 0.02670 1.97091 D1 3.05617 -0.00191 0.00000 -0.01149 -0.01233 3.04385 D2 -0.34655 -0.02447 0.00000 -0.13615 -0.13626 -0.48281 D3 -0.22787 0.01090 0.00000 0.04892 0.04904 -0.17883 D4 2.65259 -0.01166 0.00000 -0.07574 -0.07490 2.57769 D5 -0.02984 0.00052 0.00000 -0.03537 -0.03454 -0.06439 D6 2.83612 0.01590 0.00000 0.05901 0.05733 2.89345 D7 -3.01636 -0.01459 0.00000 -0.10572 -0.10404 -3.12040 D8 -0.15040 0.00079 0.00000 -0.01134 -0.01217 -0.16256 D9 -3.08279 0.00739 0.00000 0.02593 0.02685 -3.05595 D10 0.31405 -0.00511 0.00000 -0.04830 -0.04922 0.26483 D11 -1.03737 0.00610 0.00000 0.01669 0.01763 -1.01974 D12 2.35948 -0.00640 0.00000 -0.05754 -0.05844 2.30104 D13 0.13445 0.01820 0.00000 0.08028 0.08118 0.21563 D14 -2.75189 0.00570 0.00000 0.00605 0.00512 -2.74678 D15 3.09587 0.00315 0.00000 0.00973 0.00880 3.10467 D16 -1.17777 -0.00021 0.00000 -0.00334 -0.00211 -1.17989 D17 0.92546 0.00205 0.00000 0.00705 0.00716 0.93262 D18 -0.97769 0.00047 0.00000 0.00001 -0.00110 -0.97879 D19 1.03185 -0.00289 0.00000 -0.01306 -0.01202 1.01984 D20 3.13509 -0.00063 0.00000 -0.00268 -0.00275 3.13235 D21 1.95957 0.00130 0.00000 -0.00099 -0.00118 1.95839 D22 -1.87327 -0.00058 0.00000 0.00422 0.00404 -1.86923 D23 -0.06571 0.00525 0.00000 0.02452 0.02450 -0.04121 D24 2.38464 0.00337 0.00000 0.02974 0.02972 2.41436 D25 -2.38682 -0.00272 0.00000 -0.02778 -0.02765 -2.41447 D26 0.06353 -0.00459 0.00000 -0.02256 -0.02242 0.04110 D27 1.46098 -0.00034 0.00000 -0.00259 -0.00253 1.45845 D28 -2.37186 -0.00222 0.00000 0.00262 0.00269 -2.36917 Item Value Threshold Converged? Maximum Force 0.024469 0.000450 NO RMS Force 0.007830 0.000300 NO Maximum Displacement 0.263448 0.001800 NO RMS Displacement 0.054946 0.001200 NO Predicted change in Energy=-1.990880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118492 1.284227 -0.128921 2 6 0 1.502795 1.039865 -0.269965 3 6 0 0.544129 3.634335 -0.260955 4 6 0 -0.361273 2.571773 -0.163360 5 1 0 -0.543616 0.407051 -0.072598 6 1 0 -1.435195 2.777677 -0.288226 7 1 0 0.210252 4.673932 -0.211624 8 1 0 1.876787 0.016530 -0.147324 9 6 0 1.607133 3.150202 1.507191 10 1 0 2.386609 3.926939 1.498100 11 1 0 0.801039 3.374519 2.223248 12 6 0 2.043688 1.793592 1.473105 13 1 0 3.131129 1.604286 1.399461 14 1 0 1.523918 1.069436 2.126501 15 1 0 2.151007 1.730856 -0.833128 16 1 0 1.605155 3.484624 -0.509498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412764 0.000000 3 C 2.391988 2.765934 0.000000 4 C 1.374458 2.415130 1.399398 0.000000 5 H 1.100452 2.151094 3.410869 2.174283 0.000000 6 H 2.160952 3.413519 2.156926 1.100590 2.541904 7 H 3.391956 3.857526 1.093009 2.179001 4.335195 8 H 2.167717 1.096415 3.857123 3.396827 2.452844 9 C 2.893921 2.760922 2.119129 2.645741 3.827052 10 H 3.843889 3.498910 2.564103 3.485367 4.841789 11 H 3.219921 3.487001 2.510931 2.773314 3.985583 12 C 2.555840 1.974578 2.940064 3.011216 3.317504 13 H 3.393284 2.399380 3.683837 3.946557 4.135708 14 H 2.666137 2.396741 3.638494 3.324819 3.090224 15 H 2.196930 1.102180 2.555909 2.732632 3.097072 16 H 2.682677 2.458597 1.099984 2.195438 3.778830 6 7 8 9 10 6 H 0.000000 7 H 2.511802 0.000000 8 H 4.314280 4.947006 0.000000 9 C 3.552191 2.688374 3.553876 0.000000 10 H 4.372408 2.866650 4.273013 1.100448 0.000000 11 H 3.415328 2.822429 4.248875 1.101292 1.828945 12 C 4.021609 3.807382 2.410725 1.425529 2.160877 13 H 5.007640 4.533194 2.546937 2.173483 2.441057 14 H 4.183939 4.492765 2.530496 2.172569 3.050319 15 H 3.775394 3.579733 1.866665 2.790598 3.211373 16 H 3.129292 1.857131 3.497518 2.044230 2.199264 11 12 13 14 15 11 H 0.000000 12 C 2.146211 0.000000 13 H 3.040012 1.106250 0.000000 14 H 2.417710 1.105210 1.843307 0.000000 15 H 3.723638 2.309581 2.441539 3.096793 0.000000 16 H 2.850724 2.642463 3.083568 3.576063 1.865045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746154 1.129944 -0.329110 2 6 0 0.313481 1.333067 0.582929 3 6 0 -1.020587 -1.089078 0.520735 4 6 0 -1.433825 -0.060111 -0.332948 5 1 0 -1.034370 1.982272 -0.962721 6 1 0 -2.394881 -0.162400 -0.859451 7 1 0 -1.489318 -2.076067 0.492209 8 1 0 0.909316 2.250494 0.509211 9 6 0 0.943949 -1.218245 -0.263242 10 1 0 1.374238 -1.995372 0.386305 11 1 0 0.674460 -1.606257 -1.258061 12 6 0 1.573787 0.060512 -0.248449 13 1 0 2.427042 0.206318 0.440380 14 1 0 1.707405 0.579265 -1.215161 15 1 0 0.340227 0.811909 1.553743 16 1 0 -0.298025 -0.926702 1.334063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166065 3.9394678 2.5586017 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0180166242 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.127032358510 A.U. after 14 cycles Convg = 0.2323D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003183747 -0.009046514 -0.022484766 2 6 0.011909073 0.013117407 0.050671695 3 6 0.021129810 -0.004164409 0.044690245 4 6 -0.001377310 -0.000522326 -0.025853046 5 1 -0.002539280 0.002871516 0.005556134 6 1 -0.001020283 -0.000735913 0.011015351 7 1 -0.001349722 0.000665221 0.000839946 8 1 -0.000133565 -0.003320253 -0.005568253 9 6 -0.005111090 -0.000578443 0.010412965 10 1 -0.001355448 0.002034122 -0.007039699 11 1 -0.004093817 0.001829287 -0.004455836 12 6 -0.005775583 -0.004601770 -0.023491157 13 1 -0.002375362 0.001060352 -0.001993457 14 1 -0.000118371 0.001485746 -0.001677189 15 1 -0.001417851 -0.005706211 -0.007083776 16 1 -0.003187454 0.005612187 -0.023539157 ------------------------------------------------------------------- Cartesian Forces: Max 0.050671695 RMS 0.013194978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037222138 RMS 0.012663657 Search for a saddle point. Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.57822 -0.01868 0.00332 0.00588 0.00699 Eigenvalues --- 0.01061 0.01685 0.01888 0.02372 0.02647 Eigenvalues --- 0.03272 0.03708 0.04474 0.05023 0.05489 Eigenvalues --- 0.06737 0.06995 0.07903 0.08400 0.09330 Eigenvalues --- 0.09850 0.10920 0.11080 0.12984 0.13945 Eigenvalues --- 0.19509 0.25338 0.31043 0.31488 0.31646 Eigenvalues --- 0.32547 0.33075 0.33871 0.33978 0.37760 Eigenvalues --- 0.38888 0.40520 0.42094 0.47707 0.58374 Eigenvalues --- 0.66526 1.516091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 D6 D2 D13 1 0.47354 0.34431 -0.28208 0.26396 -0.24738 A10 D11 R1 R13 D5 1 -0.22000 -0.20093 -0.19608 -0.18762 -0.17864 RFO step: Lambda0=1.273838868D-02 Lambda=-4.06347627D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.06218408 RMS(Int)= 0.00182310 Iteration 2 RMS(Cart)= 0.00276238 RMS(Int)= 0.00079072 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00079072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66974 0.00565 0.00000 -0.00763 -0.00763 2.66210 R2 2.59735 0.00410 0.00000 0.01283 0.01283 2.61018 R3 2.07955 -0.00048 0.00000 -0.00276 -0.00276 2.07679 R4 2.07192 0.00243 0.00000 0.00435 0.00435 2.07628 R5 2.08282 -0.00079 0.00000 0.00068 0.00068 2.08350 R6 2.64448 0.00153 0.00000 -0.00037 -0.00037 2.64411 R7 2.06549 0.00108 0.00000 0.00216 0.00216 2.06765 R8 4.00457 -0.03334 0.00000 0.09634 0.09619 4.10077 R9 2.07867 -0.00408 0.00000 0.00041 0.00028 2.07895 R10 2.07981 -0.00039 0.00000 0.00022 0.00022 2.08004 R11 2.07955 0.00053 0.00000 -0.00472 -0.00472 2.07482 R12 2.08114 0.00047 0.00000 -0.00486 -0.00486 2.07628 R13 2.69386 0.00007 0.00000 -0.02414 -0.02414 2.66972 R14 3.86304 0.00304 0.00000 0.05615 0.05637 3.91941 R15 2.09051 -0.00238 0.00000 -0.00446 -0.00446 2.08605 R16 2.08855 -0.00191 0.00000 -0.00361 -0.00361 2.08493 A1 2.09619 0.00368 0.00000 -0.00877 -0.00919 2.08700 A2 2.04517 0.00384 0.00000 0.03569 0.03529 2.08046 A3 2.13882 -0.00585 0.00000 -0.02303 -0.02347 2.11535 A4 2.07659 -0.00223 0.00000 0.00416 0.00392 2.08051 A5 2.11629 -0.00005 0.00000 -0.01358 -0.01383 2.10247 A6 2.02827 -0.00193 0.00000 -0.00416 -0.00443 2.02385 A7 2.11930 0.00362 0.00000 -0.01282 -0.01312 2.10618 A8 1.66382 -0.03722 0.00000 0.05911 0.05934 1.72316 A9 2.13707 0.00646 0.00000 0.00052 0.00025 2.13733 A10 1.91014 0.03014 0.00000 -0.01397 -0.01393 1.89621 A11 2.02005 -0.01064 0.00000 0.00779 0.00760 2.02765 A12 2.07967 -0.00128 0.00000 0.03184 0.03107 2.11074 A13 2.11612 0.00459 0.00000 -0.06103 -0.06196 2.05416 A14 2.07299 -0.00076 0.00000 0.04043 0.03984 2.11283 A15 1.75907 0.00816 0.00000 -0.04450 -0.04410 1.71497 A16 1.69996 0.00477 0.00000 -0.05223 -0.05188 1.64808 A17 1.92952 -0.03378 0.00000 -0.02769 -0.02723 1.90229 A18 1.96066 -0.00203 0.00000 0.02693 0.02367 1.98433 A19 2.04272 0.00907 0.00000 0.02824 0.02591 2.06862 A20 1.44755 -0.00083 0.00000 -0.03109 -0.03092 1.41663 A21 2.01921 0.00911 0.00000 0.03525 0.03297 2.05218 A22 2.22359 0.00449 0.00000 -0.06160 -0.06128 2.16231 A23 1.70358 -0.02301 0.00000 -0.02494 -0.02472 1.67886 A24 2.05497 -0.00043 0.00000 0.01067 0.01007 2.06504 A25 2.05486 -0.00029 0.00000 0.00984 0.00924 2.06410 A26 1.97091 0.00119 0.00000 0.01847 0.01775 1.98866 D1 3.04385 -0.00598 0.00000 0.01809 0.01759 3.06143 D2 -0.48281 -0.01896 0.00000 -0.02317 -0.02358 -0.50639 D3 -0.17883 0.01627 0.00000 0.06952 0.06993 -0.10890 D4 2.57769 0.00330 0.00000 0.02827 0.02877 2.60646 D5 -0.06439 0.02045 0.00000 0.01615 0.01702 -0.04737 D6 2.89345 0.03648 0.00000 0.09165 0.08990 2.98335 D7 -3.12040 -0.00353 0.00000 -0.04098 -0.03924 3.12355 D8 -0.16256 0.01250 0.00000 0.03451 0.03365 -0.12892 D9 -3.05595 0.02039 0.00000 0.01738 0.01829 -3.03765 D10 0.26483 0.00419 0.00000 -0.04547 -0.04628 0.21855 D11 -1.01974 0.03212 0.00000 0.03794 0.03895 -0.98079 D12 2.30104 0.01592 0.00000 -0.02490 -0.02562 2.27542 D13 0.21563 0.02653 0.00000 0.06003 0.06070 0.27633 D14 -2.74678 0.01032 0.00000 -0.00281 -0.00387 -2.75065 D15 3.10467 0.00059 0.00000 -0.01198 -0.01209 3.09258 D16 -1.17989 0.00162 0.00000 -0.00812 -0.00811 -1.18800 D17 0.93262 0.00165 0.00000 -0.00558 -0.00556 0.92706 D18 -0.97879 -0.00290 0.00000 -0.00178 -0.00182 -0.98061 D19 1.01984 -0.00187 0.00000 0.00208 0.00216 1.02200 D20 3.13235 -0.00183 0.00000 0.00462 0.00471 3.13706 D21 1.95839 0.00055 0.00000 -0.03695 -0.03686 1.92153 D22 -1.86923 0.00170 0.00000 0.02753 0.02780 -1.84143 D23 -0.04121 0.00888 0.00000 0.02273 0.02367 -0.01754 D24 2.41436 0.01003 0.00000 0.08721 0.08833 2.50269 D25 -2.41447 -0.01004 0.00000 -0.09983 -0.10100 -2.51547 D26 0.04110 -0.00890 0.00000 -0.03535 -0.03634 0.00476 D27 1.45845 -0.00273 0.00000 -0.02207 -0.02229 1.43616 D28 -2.36917 -0.00158 0.00000 0.04241 0.04237 -2.32680 Item Value Threshold Converged? Maximum Force 0.037222 0.000450 NO RMS Force 0.012664 0.000300 NO Maximum Displacement 0.172477 0.001800 NO RMS Displacement 0.063399 0.001200 NO Predicted change in Energy=-7.209664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082030 1.264316 -0.185513 2 6 0 1.465021 0.999390 -0.226182 3 6 0 0.541095 3.638898 -0.243317 4 6 0 -0.363140 2.571334 -0.222642 5 1 0 -0.624306 0.423030 -0.152208 6 1 0 -1.444100 2.740357 -0.343109 7 1 0 0.186869 4.671867 -0.175008 8 1 0 1.815808 -0.036375 -0.119771 9 6 0 1.651001 3.165388 1.560273 10 1 0 2.389998 3.975726 1.508043 11 1 0 0.810378 3.377287 2.235282 12 6 0 2.106957 1.830503 1.482435 13 1 0 3.189056 1.653355 1.354926 14 1 0 1.597629 1.067834 2.095780 15 1 0 2.151681 1.690891 -0.741857 16 1 0 1.606071 3.506045 -0.485128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408724 0.000000 3 C 2.419240 2.796594 0.000000 4 C 1.381250 2.411057 1.399201 0.000000 5 H 1.098992 2.168629 3.421736 2.165267 0.000000 6 H 2.128992 3.392289 2.181361 1.100707 2.465464 7 H 3.409180 3.888879 1.094151 2.171870 4.325638 8 H 2.168434 1.098719 3.892017 3.399786 2.483197 9 C 3.020516 2.813816 2.170032 2.754714 3.953498 10 H 3.942917 3.566749 2.568882 3.542225 4.946122 11 H 3.294751 3.484503 2.506872 2.840439 4.060303 12 C 2.683831 2.005543 2.949651 3.091520 3.480351 13 H 3.489687 2.428964 3.675385 3.993682 4.280991 14 H 2.745896 2.326752 3.632906 3.388245 3.225867 15 H 2.185163 1.102541 2.576288 2.714606 3.108257 16 H 2.727237 2.523940 1.100134 2.195535 3.819739 6 7 8 9 10 6 H 0.000000 7 H 2.533584 0.000000 8 H 4.288021 4.982373 0.000000 9 C 3.658301 2.724769 3.619530 0.000000 10 H 4.433194 2.858505 4.367657 1.097949 0.000000 11 H 3.483741 2.806101 4.267347 1.098720 1.839078 12 C 4.095175 3.808833 2.477310 1.412754 2.163966 13 H 5.052824 4.523852 2.629777 2.166569 2.460761 14 H 4.242361 4.487291 2.485064 2.165490 3.070687 15 H 3.766964 3.614972 1.866347 2.779321 3.215481 16 H 3.148014 1.862645 3.567383 2.074062 2.192686 11 12 13 14 15 11 H 0.000000 12 C 2.154167 0.000000 13 H 3.066769 1.103892 0.000000 14 H 2.443931 1.103300 1.850497 0.000000 15 H 3.675103 2.229119 2.339670 2.957593 0.000000 16 H 2.837312 2.632420 3.053539 3.550497 1.912691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042815 0.966188 -0.301803 2 6 0 0.014630 1.393172 0.525239 3 6 0 -0.750047 -1.296748 0.502019 4 6 0 -1.429735 -0.359640 -0.283867 5 1 0 -1.562936 1.702593 -0.930266 6 1 0 -2.350917 -0.631036 -0.821756 7 1 0 -0.996688 -2.360944 0.440200 8 1 0 0.367804 2.430933 0.451048 9 6 0 1.249289 -1.000937 -0.288037 10 1 0 1.783464 -1.700115 0.368698 11 1 0 1.012277 -1.417388 -1.276763 12 6 0 1.573132 0.372374 -0.217222 13 1 0 2.340343 0.692698 0.508972 14 1 0 1.568288 0.959156 -1.151531 15 1 0 0.219817 0.880629 1.479594 16 1 0 -0.068180 -1.002976 1.313838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5087683 3.7876992 2.4396423 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2215072154 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.124444668815 A.U. after 15 cycles Convg = 0.2756D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015464437 -0.005249646 -0.012102583 2 6 0.001070147 0.009262919 0.025448247 3 6 0.004576350 -0.013260613 0.029025090 4 6 0.004874275 0.009073412 -0.017573609 5 1 -0.000714128 0.000955986 0.004546852 6 1 -0.000490309 0.004553963 0.008516436 7 1 -0.000213519 0.000172176 0.000881647 8 1 0.000070115 -0.000102600 -0.001720173 9 6 -0.002617947 -0.010286069 0.008301225 10 1 -0.001134902 0.001875914 -0.006223810 11 1 -0.003529820 0.001130310 -0.003615378 12 6 -0.011042851 0.001277993 -0.006166542 13 1 -0.002349913 -0.000003848 -0.003432262 14 1 0.000693947 0.001279698 0.001689336 15 1 -0.001024905 -0.005081497 -0.009023532 16 1 -0.003630978 0.004401902 -0.018550943 ------------------------------------------------------------------- Cartesian Forces: Max 0.029025090 RMS 0.008710776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037636388 RMS 0.009134445 Search for a saddle point. Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.58050 -0.04538 0.00267 0.00641 0.00726 Eigenvalues --- 0.01475 0.01668 0.02060 0.02348 0.02662 Eigenvalues --- 0.03279 0.03686 0.04653 0.04978 0.05448 Eigenvalues --- 0.06938 0.07527 0.07827 0.08253 0.09276 Eigenvalues --- 0.09737 0.10962 0.12345 0.13520 0.15559 Eigenvalues --- 0.20436 0.27869 0.31041 0.31495 0.31715 Eigenvalues --- 0.33030 0.33424 0.33885 0.34223 0.38669 Eigenvalues --- 0.39386 0.40758 0.42420 0.47620 0.58453 Eigenvalues --- 0.66911 1.527801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 D6 D2 D13 1 0.47930 0.35101 -0.26756 0.25328 -0.23720 A10 R1 D11 R13 D5 1 -0.22206 -0.19597 -0.19304 -0.18945 -0.17756 RFO step: Lambda0=4.167285787D-03 Lambda=-6.09349375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.07979372 RMS(Int)= 0.00214786 Iteration 2 RMS(Cart)= 0.00245135 RMS(Int)= 0.00054882 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00054882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66210 -0.00108 0.00000 -0.01257 -0.01257 2.64953 R2 2.61018 0.00519 0.00000 0.01932 0.01932 2.62950 R3 2.07679 -0.00014 0.00000 0.00100 0.00100 2.07780 R4 2.07628 -0.00005 0.00000 0.00141 0.00141 2.07769 R5 2.08350 0.00040 0.00000 0.00360 0.00360 2.08710 R6 2.64411 -0.02270 0.00000 -0.03477 -0.03477 2.60934 R7 2.06765 0.00029 0.00000 0.00139 0.00139 2.06904 R8 4.10077 -0.02788 0.00000 0.02630 0.02625 4.12701 R9 2.07895 -0.00522 0.00000 -0.00256 -0.00231 2.07665 R10 2.08004 0.00025 0.00000 0.00072 0.00072 2.08076 R11 2.07482 0.00092 0.00000 -0.00281 -0.00281 2.07201 R12 2.07628 0.00070 0.00000 -0.00002 -0.00002 2.07626 R13 2.66972 -0.00608 0.00000 -0.02589 -0.02589 2.64383 R14 3.91941 0.01413 0.00000 0.12649 0.12641 4.04582 R15 2.08605 -0.00191 0.00000 -0.00440 -0.00440 2.08166 R16 2.08493 -0.00027 0.00000 0.00109 0.00109 2.08602 A1 2.08700 -0.00166 0.00000 0.00362 0.00347 2.09048 A2 2.08046 0.00214 0.00000 0.01166 0.01151 2.09198 A3 2.11535 -0.00023 0.00000 -0.01448 -0.01462 2.10073 A4 2.08051 -0.00097 0.00000 0.00361 0.00330 2.08381 A5 2.10247 -0.00133 0.00000 -0.01170 -0.01201 2.09046 A6 2.02385 -0.00148 0.00000 -0.00927 -0.00962 2.01423 A7 2.10618 0.01103 0.00000 0.02523 0.02496 2.13115 A8 1.72316 -0.03764 0.00000 -0.03746 -0.03745 1.68571 A9 2.13733 -0.00397 0.00000 -0.01393 -0.01370 2.12363 A10 1.89621 0.01743 0.00000 -0.00595 -0.00562 1.89059 A11 2.02765 -0.00678 0.00000 -0.01316 -0.01315 2.01450 A12 2.11074 -0.02337 0.00000 -0.01316 -0.01420 2.09654 A13 2.05416 0.01695 0.00000 -0.00671 -0.00777 2.04639 A14 2.11283 0.00737 0.00000 0.02813 0.02711 2.13994 A15 1.71497 0.00148 0.00000 -0.05203 -0.05188 1.66309 A16 1.64808 0.00189 0.00000 -0.04756 -0.04737 1.60071 A17 1.90229 -0.01451 0.00000 -0.00466 -0.00433 1.89797 A18 1.98433 -0.00069 0.00000 0.02100 0.01829 2.00262 A19 2.06862 0.00799 0.00000 0.03577 0.03448 2.10311 A20 1.41663 -0.00309 0.00000 -0.05288 -0.05260 1.36404 A21 2.05218 -0.00028 0.00000 0.00600 0.00448 2.05666 A22 2.16231 0.00130 0.00000 -0.05799 -0.05807 2.10424 A23 1.67886 -0.00685 0.00000 0.01644 0.01655 1.69540 A24 2.06504 0.00133 0.00000 0.01486 0.01446 2.07950 A25 2.06410 -0.00172 0.00000 0.00143 0.00104 2.06514 A26 1.98866 0.00064 0.00000 0.01203 0.01157 2.00023 D1 3.06143 -0.00370 0.00000 0.01999 0.01980 3.08124 D2 -0.50639 -0.01408 0.00000 -0.02821 -0.02827 -0.53466 D3 -0.10890 0.00630 0.00000 0.05060 0.05066 -0.05824 D4 2.60646 -0.00408 0.00000 0.00240 0.00259 2.60905 D5 -0.04737 0.00227 0.00000 -0.04824 -0.04784 -0.09521 D6 2.98335 0.01234 0.00000 0.03722 0.03658 3.01993 D7 3.12355 -0.00798 0.00000 -0.07993 -0.07929 3.04426 D8 -0.12892 0.00209 0.00000 0.00553 0.00513 -0.12379 D9 -3.03765 0.01156 0.00000 0.02380 0.02433 -3.01333 D10 0.21855 0.00063 0.00000 -0.06222 -0.06237 0.15618 D11 -0.98079 0.01059 0.00000 0.00042 0.00055 -0.98024 D12 2.27542 -0.00034 0.00000 -0.08559 -0.08614 2.18928 D13 0.27633 0.01020 0.00000 0.03823 0.03858 0.31491 D14 -2.75065 -0.00073 0.00000 -0.04779 -0.04811 -2.79876 D15 3.09258 -0.00276 0.00000 -0.03000 -0.03072 3.06185 D16 -1.18800 -0.00287 0.00000 -0.02576 -0.02548 -1.21348 D17 0.92706 -0.00667 0.00000 -0.04192 -0.04209 0.88497 D18 -0.98061 -0.00256 0.00000 -0.02378 -0.02416 -1.00477 D19 1.02200 -0.00267 0.00000 -0.01953 -0.01892 1.00308 D20 3.13706 -0.00646 0.00000 -0.03569 -0.03553 3.10153 D21 1.92153 -0.00006 0.00000 -0.03601 -0.03652 1.88501 D22 -1.84143 0.00058 0.00000 0.01565 0.01525 -1.82618 D23 -0.01754 0.00380 0.00000 0.01306 0.01356 -0.00397 D24 2.50269 0.00444 0.00000 0.06472 0.06533 2.56802 D25 -2.51547 -0.00715 0.00000 -0.09475 -0.09528 -2.61075 D26 0.00476 -0.00651 0.00000 -0.04309 -0.04351 -0.03875 D27 1.43616 -0.00302 0.00000 -0.03677 -0.03645 1.39971 D28 -2.32680 -0.00238 0.00000 0.01489 0.01532 -2.31148 Item Value Threshold Converged? Maximum Force 0.037636 0.000450 NO RMS Force 0.009134 0.000300 NO Maximum Displacement 0.239688 0.001800 NO RMS Displacement 0.080245 0.001200 NO Predicted change in Energy=-1.094278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147190 1.279145 -0.153306 2 6 0 1.524563 1.039086 -0.258269 3 6 0 0.548701 3.645558 -0.254084 4 6 0 -0.333064 2.583915 -0.209172 5 1 0 -0.547229 0.436312 -0.025371 6 1 0 -1.425476 2.718104 -0.241281 7 1 0 0.212404 4.684869 -0.179825 8 1 0 1.902591 0.011720 -0.156093 9 6 0 1.637485 3.144159 1.571474 10 1 0 2.380456 3.943973 1.468918 11 1 0 0.771159 3.398788 2.197415 12 6 0 2.026175 1.801645 1.508792 13 1 0 3.088718 1.557528 1.351143 14 1 0 1.471149 1.066741 2.117401 15 1 0 2.155606 1.718749 -0.857970 16 1 0 1.601620 3.509552 -0.537765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402070 0.000000 3 C 2.402349 2.783167 0.000000 4 C 1.391471 2.416544 1.380801 0.000000 5 H 1.099523 2.170230 3.398916 2.166068 0.000000 6 H 2.133453 3.394425 2.181218 1.101091 2.454488 7 H 3.406452 3.875519 1.094887 2.170807 4.318696 8 H 2.165134 1.099467 3.879098 3.408396 2.489776 9 C 2.945187 2.791424 2.183922 2.714339 3.828227 10 H 3.836717 3.486272 2.532412 3.468275 4.807069 11 H 3.226161 3.488007 2.473910 2.770376 3.931308 12 C 2.562452 1.988873 2.947995 3.021482 3.292445 13 H 3.315638 2.303382 3.659004 3.898288 4.046236 14 H 2.637061 2.376431 3.622865 3.312090 3.010441 15 H 2.173370 1.104445 2.580584 2.713472 3.105347 16 H 2.690333 2.487420 1.098913 2.169742 3.784825 6 7 8 9 10 6 H 0.000000 7 H 2.560194 0.000000 8 H 4.290431 4.969469 0.000000 9 C 3.584597 2.733440 3.587053 0.000000 10 H 4.348868 2.822717 4.281545 1.096460 0.000000 11 H 3.351980 2.759978 4.276841 1.098707 1.848721 12 C 3.977002 3.801864 2.447641 1.399054 2.171790 13 H 4.925515 4.516338 2.463368 2.161486 2.492113 14 H 4.084215 4.466826 2.543224 2.154384 3.086394 15 H 3.768708 3.610233 1.862954 2.863991 3.227473 16 H 3.142865 1.854565 3.531443 2.140955 2.195924 11 12 13 14 15 11 H 0.000000 12 C 2.144792 0.000000 13 H 3.078554 1.101565 0.000000 14 H 2.436151 1.103877 1.855951 0.000000 15 H 3.751613 2.371747 2.403512 3.121927 0.000000 16 H 2.860619 2.699183 3.096746 3.610299 1.901685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774534 1.118885 -0.324644 2 6 0 0.274737 1.348368 0.576561 3 6 0 -1.003966 -1.122722 0.508326 4 6 0 -1.443159 -0.101333 -0.310507 5 1 0 -1.063318 1.902623 -1.039703 6 1 0 -2.333423 -0.195844 -0.951521 7 1 0 -1.429339 -2.130477 0.460719 8 1 0 0.836145 2.292128 0.522126 9 6 0 1.037528 -1.202064 -0.263375 10 1 0 1.387798 -1.953191 0.454500 11 1 0 0.693688 -1.609371 -1.224121 12 6 0 1.571697 0.090977 -0.255592 13 1 0 2.346896 0.346784 0.484053 14 1 0 1.658121 0.627734 -1.216303 15 1 0 0.263570 0.860114 1.567158 16 1 0 -0.333956 -0.933158 1.358479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804075 3.8984177 2.5299882 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8382086512 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.120219601035 A.U. after 15 cycles Convg = 0.2722D-08 -V/T = 1.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003672965 -0.003717458 -0.017562468 2 6 -0.005278805 0.003248963 0.020057501 3 6 0.009941167 -0.000190234 0.021167196 4 6 -0.004173672 -0.007341881 -0.011671599 5 1 0.000205459 0.000937230 0.003426454 6 1 0.000730071 0.004976940 0.006295875 7 1 -0.001324618 -0.000326925 0.000827890 8 1 -0.000085062 -0.000571856 -0.001821702 9 6 -0.005298517 -0.001933310 0.007459210 10 1 0.000062379 0.000614489 -0.003913747 11 1 -0.001566941 0.001982376 -0.001586560 12 6 0.001438659 -0.000487572 -0.009316473 13 1 0.001914456 0.001023258 0.002132173 14 1 0.000691464 0.000441375 -0.000806590 15 1 0.000673095 -0.003862312 0.000028140 16 1 -0.001602100 0.005206917 -0.014715301 ------------------------------------------------------------------- Cartesian Forces: Max 0.021167196 RMS 0.006595561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017057413 RMS 0.005475826 Search for a saddle point. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.59276 -0.02793 0.00317 0.00647 0.00889 Eigenvalues --- 0.01552 0.01689 0.02093 0.02327 0.02669 Eigenvalues --- 0.03446 0.03662 0.04617 0.04987 0.05468 Eigenvalues --- 0.06984 0.07451 0.07932 0.08241 0.09375 Eigenvalues --- 0.09693 0.10960 0.12828 0.13487 0.17730 Eigenvalues --- 0.22472 0.27736 0.31037 0.31502 0.31701 Eigenvalues --- 0.33033 0.33540 0.33828 0.34241 0.38790 Eigenvalues --- 0.40255 0.40822 0.43895 0.47832 0.58585 Eigenvalues --- 0.69680 1.557561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 D6 D2 A10 1 0.48731 0.35607 -0.24392 0.24094 -0.22662 D13 R1 R13 D11 D5 1 -0.21473 -0.19848 -0.19151 -0.18285 -0.17438 RFO step: Lambda0=4.489282095D-04 Lambda=-3.97245325D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.05969278 RMS(Int)= 0.00175815 Iteration 2 RMS(Cart)= 0.00218754 RMS(Int)= 0.00061067 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00061067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64953 -0.00577 0.00000 -0.02365 -0.02365 2.62588 R2 2.62950 0.00360 0.00000 0.00826 0.00826 2.63775 R3 2.07780 -0.00045 0.00000 0.00101 0.00101 2.07881 R4 2.07769 0.00034 0.00000 0.00216 0.00216 2.07985 R5 2.08710 -0.00201 0.00000 -0.00172 -0.00172 2.08538 R6 2.60934 0.00754 0.00000 -0.00722 -0.00722 2.60212 R7 2.06904 0.00015 0.00000 0.00065 0.00065 2.06969 R8 4.12701 -0.00786 0.00000 0.02307 0.02309 4.15011 R9 2.07665 0.00081 0.00000 0.00058 0.00071 2.07735 R10 2.08076 -0.00030 0.00000 0.00110 0.00110 2.08186 R11 2.07201 0.00086 0.00000 0.00060 0.00060 2.07260 R12 2.07626 0.00079 0.00000 -0.00149 -0.00149 2.07477 R13 2.64383 0.00054 0.00000 -0.01633 -0.01633 2.62750 R14 4.04582 0.00151 0.00000 0.12580 0.12572 4.17154 R15 2.08166 0.00131 0.00000 0.00339 0.00339 2.08505 R16 2.08602 -0.00109 0.00000 -0.00249 -0.00249 2.08354 A1 2.09048 0.01066 0.00000 0.00631 0.00562 2.09610 A2 2.09198 -0.00482 0.00000 0.00977 0.00906 2.10104 A3 2.10073 -0.00586 0.00000 -0.01621 -0.01687 2.08385 A4 2.08381 -0.00210 0.00000 0.00346 0.00346 2.08727 A5 2.09046 0.00351 0.00000 0.00847 0.00847 2.09893 A6 2.01423 -0.00230 0.00000 -0.01529 -0.01529 1.99894 A7 2.13115 -0.00579 0.00000 -0.01378 -0.01405 2.11710 A8 1.68571 0.00419 0.00000 0.03585 0.03611 1.72182 A9 2.12363 0.00584 0.00000 -0.00107 -0.00246 2.12117 A10 1.89059 0.00212 0.00000 -0.02263 -0.02251 1.86808 A11 2.01450 -0.00158 0.00000 0.00341 0.00262 2.01712 A12 2.09654 0.01642 0.00000 0.00960 0.00879 2.10533 A13 2.04639 -0.00294 0.00000 0.00990 0.00906 2.05545 A14 2.13994 -0.01333 0.00000 -0.01773 -0.01852 2.12141 A15 1.66309 -0.00007 0.00000 -0.06307 -0.06245 1.60064 A16 1.60071 -0.00106 0.00000 -0.05593 -0.05557 1.54515 A17 1.89797 -0.00284 0.00000 0.03025 0.02960 1.92756 A18 2.00262 -0.00028 0.00000 0.01464 0.01155 2.01417 A19 2.10311 -0.00270 0.00000 0.00012 -0.00045 2.10266 A20 1.36404 -0.00114 0.00000 -0.04728 -0.04781 1.31623 A21 2.05666 0.00511 0.00000 0.02951 0.02911 2.08578 A22 2.10424 -0.00059 0.00000 -0.06208 -0.06235 2.04190 A23 1.69540 -0.00385 0.00000 0.01583 0.01672 1.71213 A24 2.07950 -0.00240 0.00000 -0.00165 -0.00182 2.07769 A25 2.06514 0.00119 0.00000 0.01041 0.01025 2.07539 A26 2.00023 0.00050 0.00000 0.00807 0.00788 2.00811 D1 3.08124 -0.00451 0.00000 -0.00683 -0.00708 3.07416 D2 -0.53466 -0.00719 0.00000 -0.01879 -0.01904 -0.55370 D3 -0.05824 0.00704 0.00000 0.06206 0.06230 0.00406 D4 2.60905 0.00435 0.00000 0.05010 0.05035 2.65939 D5 -0.09521 0.01122 0.00000 0.03697 0.03633 -0.05888 D6 3.01993 0.01706 0.00000 0.10982 0.10992 3.12985 D7 3.04426 -0.00038 0.00000 -0.03224 -0.03234 3.01192 D8 -0.12379 0.00546 0.00000 0.04061 0.04125 -0.08254 D9 -3.01333 0.00508 0.00000 0.03062 0.03043 -2.98290 D10 0.15618 -0.00128 0.00000 -0.04673 -0.04643 0.10976 D11 -0.98024 0.00838 0.00000 0.02320 0.02295 -0.95729 D12 2.18928 0.00202 0.00000 -0.05415 -0.05391 2.13537 D13 0.31491 0.01536 0.00000 0.10634 0.10605 0.42096 D14 -2.79876 0.00900 0.00000 0.02899 0.02919 -2.76957 D15 3.06185 0.00306 0.00000 -0.00018 -0.00102 3.06083 D16 -1.21348 0.00264 0.00000 0.00326 0.00482 -1.20866 D17 0.88497 0.00708 0.00000 0.01925 0.01960 0.90457 D18 -1.00477 -0.00052 0.00000 -0.00662 -0.00797 -1.01274 D19 1.00308 -0.00093 0.00000 -0.00318 -0.00213 1.00095 D20 3.10153 0.00350 0.00000 0.01282 0.01266 3.11419 D21 1.88501 0.00039 0.00000 -0.02857 -0.02862 1.85638 D22 -1.82618 -0.00076 0.00000 0.00557 0.00555 -1.82063 D23 -0.00397 0.00404 0.00000 0.03027 0.03041 0.02644 D24 2.56802 0.00289 0.00000 0.06440 0.06459 2.63261 D25 -2.61075 -0.00029 0.00000 -0.06463 -0.06480 -2.67555 D26 -0.03875 -0.00144 0.00000 -0.03049 -0.03062 -0.06937 D27 1.39971 0.00043 0.00000 -0.01549 -0.01549 1.38422 D28 -2.31148 -0.00072 0.00000 0.01864 0.01869 -2.29280 Item Value Threshold Converged? Maximum Force 0.017057 0.000450 NO RMS Force 0.005476 0.000300 NO Maximum Displacement 0.179869 0.001800 NO RMS Displacement 0.059448 0.001200 NO Predicted change in Energy=-8.170246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122578 1.274722 -0.210034 2 6 0 1.487364 1.013942 -0.224593 3 6 0 0.546424 3.645854 -0.239503 4 6 0 -0.338981 2.591355 -0.252568 5 1 0 -0.599733 0.452710 -0.097382 6 1 0 -1.428642 2.753578 -0.250626 7 1 0 0.199894 4.678408 -0.124262 8 1 0 1.843682 -0.022754 -0.126425 9 6 0 1.648468 3.129336 1.588542 10 1 0 2.349376 3.959735 1.439944 11 1 0 0.747023 3.371570 2.166600 12 6 0 2.092671 1.812994 1.532191 13 1 0 3.164775 1.616330 1.360957 14 1 0 1.566331 1.046962 2.125319 15 1 0 2.176199 1.685971 -0.764660 16 1 0 1.584619 3.529131 -0.581497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389554 0.000000 3 C 2.408896 2.795094 0.000000 4 C 1.395840 2.413411 1.376982 0.000000 5 H 1.100058 2.164980 3.395592 2.160064 0.000000 6 H 2.143582 3.395600 2.167295 1.101672 2.450422 7 H 3.405644 3.885351 1.095231 2.159314 4.300773 8 H 2.156997 1.100608 3.892859 3.407858 2.489415 9 C 3.000468 2.790754 2.196142 2.762076 3.880860 10 H 3.858802 3.491625 2.483888 3.458949 4.833202 11 H 3.230339 3.438651 2.429980 2.764148 3.931808 12 C 2.684465 2.022665 2.981468 3.115147 3.428545 13 H 3.440883 2.385487 3.679157 3.978749 4.201462 14 H 2.755027 2.351471 3.658802 3.416096 3.159964 15 H 2.166587 1.103535 2.602517 2.721781 3.109983 16 H 2.712547 2.542246 1.099287 2.165146 3.803962 6 7 8 9 10 6 H 0.000000 7 H 2.524493 0.000000 8 H 4.293198 4.980258 0.000000 9 C 3.604489 2.726112 3.593730 0.000000 10 H 4.311179 2.753816 4.309229 1.096775 0.000000 11 H 3.310350 2.693552 4.240526 1.097921 1.855129 12 C 4.057435 3.812746 2.486559 1.390413 2.164002 13 H 4.999001 4.513614 2.577632 2.154105 2.482471 14 H 4.186588 4.484993 2.508299 2.152013 3.093080 15 H 3.794588 3.642879 1.854091 2.810580 3.171793 16 H 3.129010 1.856708 3.590278 2.207483 2.203746 11 12 13 14 15 11 H 0.000000 12 C 2.154623 0.000000 13 H 3.094423 1.103361 0.000000 14 H 2.465111 1.102560 1.861035 0.000000 15 H 3.670977 2.301877 2.345289 3.021961 0.000000 16 H 2.877226 2.769643 3.151004 3.672649 1.944416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907946 1.076155 -0.291950 2 6 0 0.173225 1.373601 0.528693 3 6 0 -0.912007 -1.201938 0.491028 4 6 0 -1.465501 -0.203427 -0.278842 5 1 0 -1.288115 1.823526 -1.004013 6 1 0 -2.328638 -0.393973 -0.936387 7 1 0 -1.245216 -2.241297 0.400273 8 1 0 0.646827 2.365097 0.465643 9 6 0 1.141810 -1.115012 -0.281838 10 1 0 1.482035 -1.862369 0.445225 11 1 0 0.770758 -1.518272 -1.233222 12 6 0 1.624612 0.187939 -0.232134 13 1 0 2.373796 0.452723 0.533384 14 1 0 1.686427 0.769502 -1.166801 15 1 0 0.282427 0.875071 1.507127 16 1 0 -0.305464 -0.973910 1.379027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5232359 3.7784739 2.4502559 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3654558266 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.115785311382 A.U. after 14 cycles Convg = 0.6824D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003489520 -0.001937129 -0.007133334 2 6 0.000986128 -0.002503618 0.004234821 3 6 0.005122274 -0.001176843 0.008273429 4 6 -0.002777751 -0.001794655 -0.005331350 5 1 0.000473424 0.000190435 0.002014958 6 1 0.000698163 0.002753653 0.004186363 7 1 -0.000336051 0.000343869 0.001037641 8 1 -0.000202498 0.000286093 0.000342075 9 6 -0.001781272 -0.003208892 0.006672475 10 1 0.000090078 0.000760941 -0.002057164 11 1 -0.000596600 0.000791536 -0.000084673 12 6 -0.003423024 0.004278115 0.000150368 13 1 -0.001555650 -0.000478485 -0.001028076 14 1 0.000836848 0.000128720 -0.000007454 15 1 0.000254056 -0.002405377 -0.002291072 16 1 -0.001277645 0.003971637 -0.008979007 ------------------------------------------------------------------- Cartesian Forces: Max 0.008979007 RMS 0.003116748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010045497 RMS 0.002944528 Search for a saddle point. Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.59309 0.00159 0.00643 0.00696 0.01112 Eigenvalues --- 0.01666 0.01725 0.02088 0.02339 0.02649 Eigenvalues --- 0.03414 0.03751 0.04678 0.05140 0.05506 Eigenvalues --- 0.06998 0.07503 0.07819 0.08321 0.09575 Eigenvalues --- 0.09633 0.10966 0.12814 0.13637 0.17907 Eigenvalues --- 0.23098 0.27968 0.31035 0.31514 0.31743 Eigenvalues --- 0.33033 0.33540 0.33871 0.34358 0.38795 Eigenvalues --- 0.40314 0.41147 0.44829 0.47815 0.58718 Eigenvalues --- 0.69620 1.558291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 D2 D6 A10 1 0.48730 0.36217 0.23674 -0.23208 -0.22810 D13 R1 R13 D11 D5 1 -0.20165 -0.20005 -0.19292 -0.17637 -0.16954 RFO step: Lambda0=6.234801776D-06 Lambda=-9.35478280D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.04260496 RMS(Int)= 0.00118081 Iteration 2 RMS(Cart)= 0.00180815 RMS(Int)= 0.00040804 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00040804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62588 0.00186 0.00000 0.00186 0.00186 2.62774 R2 2.63775 0.00758 0.00000 0.00078 0.00078 2.63853 R3 2.07881 -0.00025 0.00000 -0.00033 -0.00033 2.07848 R4 2.07985 -0.00030 0.00000 0.00052 0.00052 2.08037 R5 2.08538 -0.00018 0.00000 0.00105 0.00105 2.08643 R6 2.60212 0.00230 0.00000 0.00894 0.00894 2.61106 R7 2.06969 0.00054 0.00000 0.00209 0.00209 2.07178 R8 4.15011 -0.00691 0.00000 0.00788 0.00816 4.15826 R9 2.07735 -0.00141 0.00000 -0.00055 0.00006 2.07742 R10 2.08186 -0.00028 0.00000 -0.00009 -0.00009 2.08177 R11 2.07260 0.00091 0.00000 0.00013 0.00013 2.07273 R12 2.07477 0.00062 0.00000 -0.00031 -0.00031 2.07446 R13 2.62750 -0.00501 0.00000 -0.00802 -0.00802 2.61948 R14 4.17154 0.00744 0.00000 0.15807 0.15752 4.32906 R15 2.08505 -0.00127 0.00000 -0.00162 -0.00162 2.08343 R16 2.08354 -0.00049 0.00000 -0.00059 -0.00059 2.08294 A1 2.09610 0.01005 0.00000 0.00450 0.00392 2.10002 A2 2.10104 -0.00526 0.00000 0.00873 0.00810 2.10914 A3 2.08385 -0.00493 0.00000 -0.01717 -0.01773 2.06613 A4 2.08727 -0.00107 0.00000 -0.00071 -0.00084 2.08643 A5 2.09893 0.00116 0.00000 -0.00899 -0.00913 2.08980 A6 1.99894 -0.00092 0.00000 -0.00289 -0.00304 1.99590 A7 2.11710 0.00107 0.00000 -0.00426 -0.00444 2.11265 A8 1.72182 -0.00201 0.00000 0.01297 0.01260 1.73442 A9 2.12117 0.00121 0.00000 0.00591 0.00534 2.12651 A10 1.86808 -0.00250 0.00000 -0.03995 -0.04000 1.82808 A11 2.01712 -0.00280 0.00000 -0.01288 -0.01329 2.00383 A12 2.10533 0.00700 0.00000 0.00298 0.00259 2.10792 A13 2.05545 -0.00056 0.00000 0.02206 0.02162 2.07707 A14 2.12141 -0.00652 0.00000 -0.02717 -0.02751 2.09390 A15 1.60064 -0.00021 0.00000 -0.02932 -0.02957 1.57107 A16 1.54515 0.00111 0.00000 -0.01044 -0.00962 1.53552 A17 1.92756 -0.00307 0.00000 -0.03214 -0.03267 1.89489 A18 2.01417 -0.00031 0.00000 0.01676 0.01590 2.03007 A19 2.10266 0.00173 0.00000 0.00589 0.00456 2.10722 A20 1.31623 -0.00096 0.00000 -0.04536 -0.04521 1.27102 A21 2.08578 -0.00048 0.00000 0.00917 0.00825 2.09403 A22 2.04190 0.00045 0.00000 -0.02489 -0.02552 2.01638 A23 1.71213 -0.00110 0.00000 -0.00505 -0.00434 1.70779 A24 2.07769 0.00082 0.00000 0.00312 0.00300 2.08069 A25 2.07539 0.00027 0.00000 0.00515 0.00503 2.08041 A26 2.00811 -0.00074 0.00000 0.00504 0.00490 2.01301 D1 3.07416 -0.00174 0.00000 -0.01854 -0.01879 3.05537 D2 -0.55370 -0.00393 0.00000 -0.04853 -0.04871 -0.60241 D3 0.00406 0.00073 0.00000 0.04640 0.04658 0.05065 D4 2.65939 -0.00146 0.00000 0.01641 0.01666 2.67605 D5 -0.05888 -0.00072 0.00000 0.03478 0.03410 -0.02478 D6 3.12985 0.00152 0.00000 0.08630 0.08648 -3.06686 D7 3.01192 -0.00319 0.00000 -0.02847 -0.02865 2.98327 D8 -0.08254 -0.00094 0.00000 0.02305 0.02373 -0.05881 D9 -2.98290 0.00034 0.00000 0.00370 0.00340 -2.97950 D10 0.10976 -0.00181 0.00000 -0.04842 -0.04813 0.06163 D11 -0.95729 -0.00381 0.00000 -0.03888 -0.03945 -0.99674 D12 2.13537 -0.00597 0.00000 -0.09100 -0.09098 2.04439 D13 0.42096 0.00314 0.00000 0.05757 0.05756 0.47852 D14 -2.76957 0.00099 0.00000 0.00546 0.00603 -2.76354 D15 3.06083 -0.00056 0.00000 -0.05377 -0.05345 3.00738 D16 -1.20866 -0.00085 0.00000 -0.03680 -0.03677 -1.24543 D17 0.90457 -0.00150 0.00000 -0.03749 -0.03751 0.86707 D18 -1.01274 -0.00139 0.00000 -0.06882 -0.06869 -1.08143 D19 1.00095 -0.00168 0.00000 -0.05185 -0.05201 0.94894 D20 3.11419 -0.00233 0.00000 -0.05254 -0.05274 3.06144 D21 1.85638 -0.00078 0.00000 -0.02440 -0.02487 1.83151 D22 -1.82063 -0.00028 0.00000 0.00399 0.00354 -1.81708 D23 0.02644 0.00073 0.00000 0.03269 0.03283 0.05927 D24 2.63261 0.00123 0.00000 0.06108 0.06125 2.69386 D25 -2.67555 -0.00160 0.00000 -0.05366 -0.05391 -2.72946 D26 -0.06937 -0.00111 0.00000 -0.02527 -0.02549 -0.09487 D27 1.38422 -0.00098 0.00000 -0.02272 -0.02220 1.36202 D28 -2.29280 -0.00049 0.00000 0.00567 0.00622 -2.28657 Item Value Threshold Converged? Maximum Force 0.010045 0.000450 NO RMS Force 0.002945 0.000300 NO Maximum Displacement 0.135366 0.001800 NO RMS Displacement 0.043360 0.001200 NO Predicted change in Energy=-3.419478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143513 1.256434 -0.246562 2 6 0 1.509738 0.997530 -0.247088 3 6 0 0.556370 3.635941 -0.227452 4 6 0 -0.324675 2.571840 -0.251444 5 1 0 -0.584581 0.442848 -0.113509 6 1 0 -1.408840 2.753263 -0.178993 7 1 0 0.199762 4.662039 -0.079442 8 1 0 1.865512 -0.040696 -0.160740 9 6 0 1.652336 3.152332 1.618353 10 1 0 2.362258 3.961882 1.409295 11 1 0 0.750604 3.428812 2.180054 12 6 0 2.052451 1.826466 1.559641 13 1 0 3.110114 1.592126 1.354840 14 1 0 1.509189 1.074009 2.154303 15 1 0 2.194252 1.669442 -0.793894 16 1 0 1.574045 3.555575 -0.635356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390540 0.000000 3 C 2.415133 2.805442 0.000000 4 C 1.396251 2.417342 1.381711 0.000000 5 H 1.099884 2.170642 3.392726 2.149229 0.000000 6 H 2.157512 3.406659 2.154882 1.101624 2.453916 7 H 3.410167 3.895224 1.096337 2.161840 4.291611 8 H 2.157590 1.100884 3.903327 3.410351 2.497799 9 C 3.057594 2.853660 2.200458 2.782388 3.917198 10 H 3.870935 3.501110 2.458945 3.451069 4.835947 11 H 3.313042 3.518300 2.424194 2.793350 3.994888 12 C 2.689117 2.060569 2.950621 3.079990 3.415811 13 H 3.387905 2.341137 3.633516 3.916346 4.138558 14 H 2.768123 2.402609 3.625481 3.375525 3.150430 15 H 2.162332 1.104093 2.621189 2.730123 3.112775 16 H 2.735623 2.588142 1.099321 2.172616 3.823750 6 7 8 9 10 6 H 0.000000 7 H 2.498187 0.000000 8 H 4.304407 4.989694 0.000000 9 C 3.572185 2.696607 3.661426 0.000000 10 H 4.266684 2.717157 4.328093 1.096843 0.000000 11 H 3.268741 2.632413 4.331261 1.097757 1.864313 12 C 3.982755 3.762915 2.545771 1.386168 2.163004 13 H 4.911398 4.466730 2.551886 2.151465 2.485557 14 H 4.096224 4.424723 2.594023 2.151083 3.102027 15 H 3.812485 3.666616 1.852977 2.882979 3.183951 16 H 3.122431 1.849853 3.639145 2.290837 2.228668 11 12 13 14 15 11 H 0.000000 12 C 2.155744 0.000000 13 H 3.101884 1.102502 0.000000 14 H 2.474108 1.102246 1.862940 0.000000 15 H 3.744846 2.363026 2.337057 3.084755 0.000000 16 H 2.936096 2.834908 3.189909 3.734243 1.991806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056086 0.956720 -0.291640 2 6 0 -0.031075 1.413656 0.529434 3 6 0 -0.731318 -1.302797 0.497016 4 6 0 -1.409545 -0.394051 -0.292487 5 1 0 -1.515509 1.617811 -1.041063 6 1 0 -2.175373 -0.745401 -1.002160 7 1 0 -0.900274 -2.380821 0.390845 8 1 0 0.292077 2.463809 0.460909 9 6 0 1.310408 -0.979097 -0.257031 10 1 0 1.705972 -1.626147 0.535383 11 1 0 1.004848 -1.478316 -1.185731 12 6 0 1.570743 0.382404 -0.255831 13 1 0 2.229188 0.803678 0.521657 14 1 0 1.555095 0.933704 -1.210174 15 1 0 0.122150 0.953901 1.521487 16 1 0 -0.236929 -1.003229 1.432081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4357827 3.7816063 2.4397565 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0971736010 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113440339822 A.U. after 14 cycles Convg = 0.4211D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007559620 -0.002626995 -0.001855895 2 6 -0.009051386 -0.002633258 -0.004544072 3 6 -0.000999353 -0.004118175 0.002869752 4 6 0.002968918 0.008730925 -0.002698283 5 1 0.001074766 -0.001182950 0.000876579 6 1 0.000482297 -0.000037201 0.002374894 7 1 -0.000717495 -0.000096522 0.001122387 8 1 0.000018407 0.001365796 0.002355824 9 6 -0.002790784 -0.007236066 -0.000783945 10 1 -0.000046473 0.000572811 -0.000236613 11 1 0.000553185 0.001047418 0.000737047 12 6 0.001361320 0.006362696 0.003649766 13 1 -0.000314871 -0.000286141 0.000840606 14 1 0.000284101 -0.000027664 -0.002134296 15 1 0.000661460 -0.001349192 0.001823421 16 1 -0.001043711 0.001514518 -0.004397172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009051386 RMS 0.003117482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009576641 RMS 0.002671182 Search for a saddle point. Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.59111 -0.00107 0.00531 0.00662 0.01081 Eigenvalues --- 0.01674 0.02030 0.02273 0.02629 0.02961 Eigenvalues --- 0.03414 0.03731 0.04812 0.05362 0.05482 Eigenvalues --- 0.06963 0.07521 0.07736 0.08274 0.09545 Eigenvalues --- 0.09749 0.10974 0.12789 0.13624 0.17881 Eigenvalues --- 0.23405 0.27975 0.31026 0.31517 0.31732 Eigenvalues --- 0.33041 0.33359 0.33845 0.34269 0.38794 Eigenvalues --- 0.40303 0.41119 0.44826 0.47769 0.58766 Eigenvalues --- 0.69461 1.558621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 D6 1 0.48880 0.36732 -0.23248 0.22838 -0.21737 R1 R13 D13 D11 D5 1 -0.19953 -0.19378 -0.18885 -0.17801 -0.16176 RFO step: Lambda0=1.210081223D-04 Lambda=-7.65920453D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.04480534 RMS(Int)= 0.00150396 Iteration 2 RMS(Cart)= 0.00205021 RMS(Int)= 0.00047788 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00047787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62774 -0.00774 0.00000 -0.01093 -0.01093 2.61681 R2 2.63853 0.00614 0.00000 0.00858 0.00858 2.64711 R3 2.07848 0.00027 0.00000 0.00282 0.00282 2.08130 R4 2.08037 -0.00110 0.00000 -0.00063 -0.00063 2.07974 R5 2.08643 -0.00131 0.00000 -0.00107 -0.00107 2.08536 R6 2.61106 -0.00409 0.00000 -0.02814 -0.02814 2.58292 R7 2.07178 0.00029 0.00000 0.00199 0.00199 2.07377 R8 4.15826 -0.00144 0.00000 -0.03558 -0.03536 4.12290 R9 2.07742 0.00018 0.00000 0.00453 0.00526 2.08267 R10 2.08177 -0.00032 0.00000 0.00167 0.00167 2.08344 R11 2.07273 0.00044 0.00000 0.00342 0.00342 2.07615 R12 2.07446 0.00019 0.00000 0.00137 0.00137 2.07583 R13 2.61948 -0.00550 0.00000 -0.00804 -0.00804 2.61143 R14 4.32906 0.00268 0.00000 0.15587 0.15534 4.48439 R15 2.08343 -0.00040 0.00000 -0.00109 -0.00109 2.08233 R16 2.08294 -0.00127 0.00000 -0.00207 -0.00207 2.08088 A1 2.10002 0.00724 0.00000 -0.00259 -0.00261 2.09741 A2 2.10914 -0.00529 0.00000 -0.01806 -0.01806 2.09108 A3 2.06613 -0.00209 0.00000 0.01948 0.01945 2.08558 A4 2.08643 -0.00015 0.00000 0.01454 0.01386 2.10028 A5 2.08980 0.00285 0.00000 0.01795 0.01727 2.10707 A6 1.99590 -0.00100 0.00000 -0.00341 -0.00416 1.99174 A7 2.11265 -0.00192 0.00000 -0.01928 -0.02064 2.09201 A8 1.73442 0.00344 0.00000 -0.03235 -0.03355 1.70088 A9 2.12651 0.00056 0.00000 0.00413 0.00462 2.13112 A10 1.82808 -0.00310 0.00000 -0.03353 -0.03464 1.79344 A11 2.00383 0.00073 0.00000 0.00992 0.01039 2.01422 A12 2.10792 0.00958 0.00000 0.01383 0.01335 2.12127 A13 2.07707 -0.00471 0.00000 -0.03358 -0.03398 2.04309 A14 2.09390 -0.00493 0.00000 0.01464 0.01407 2.10797 A15 1.57107 -0.00107 0.00000 -0.02948 -0.02976 1.54132 A16 1.53552 -0.00085 0.00000 -0.01066 -0.01001 1.52552 A17 1.89489 0.00325 0.00000 0.02903 0.02858 1.92348 A18 2.03007 -0.00047 0.00000 -0.00196 -0.00213 2.02795 A19 2.10722 -0.00125 0.00000 -0.00537 -0.00507 2.10215 A20 1.27102 -0.00048 0.00000 -0.02827 -0.02778 1.24324 A21 2.09403 0.00120 0.00000 0.01048 0.01028 2.10431 A22 2.01638 -0.00087 0.00000 -0.02194 -0.02297 1.99341 A23 1.70779 0.00199 0.00000 0.03248 0.03295 1.74074 A24 2.08069 0.00004 0.00000 0.00594 0.00585 2.08653 A25 2.08041 0.00118 0.00000 0.00538 0.00528 2.08569 A26 2.01301 -0.00088 0.00000 -0.00053 -0.00064 2.01237 D1 3.05537 -0.00308 0.00000 -0.01899 -0.01907 3.03630 D2 -0.60241 0.00029 0.00000 0.04273 0.04292 -0.55949 D3 0.05065 -0.00179 0.00000 -0.01038 -0.01057 0.04008 D4 2.67605 0.00159 0.00000 0.05134 0.05142 2.72747 D5 -0.02478 0.00037 0.00000 0.03815 0.03868 0.01390 D6 -3.06686 0.00138 0.00000 0.09629 0.09587 -2.97099 D7 2.98327 -0.00117 0.00000 0.02689 0.02731 3.01059 D8 -0.05881 -0.00015 0.00000 0.08503 0.08450 0.02569 D9 -2.97950 0.00008 0.00000 0.05092 0.05087 -2.92862 D10 0.06163 -0.00092 0.00000 -0.01052 -0.01113 0.05050 D11 -0.99674 -0.00214 0.00000 -0.02309 -0.02277 -1.01951 D12 2.04439 -0.00314 0.00000 -0.08452 -0.08477 1.95961 D13 0.47852 0.00235 0.00000 0.06926 0.06984 0.54836 D14 -2.76354 0.00135 0.00000 0.00782 0.00784 -2.75570 D15 3.00738 0.00156 0.00000 -0.00116 -0.00198 3.00541 D16 -1.24543 0.00115 0.00000 -0.00178 -0.00219 -1.24762 D17 0.86707 0.00264 0.00000 0.01013 0.00975 0.87682 D18 -1.08143 -0.00025 0.00000 -0.04998 -0.04976 -1.13119 D19 0.94894 -0.00066 0.00000 -0.05061 -0.04997 0.89897 D20 3.06144 0.00083 0.00000 -0.03870 -0.03803 3.02341 D21 1.83151 -0.00015 0.00000 0.00812 0.00737 1.83888 D22 -1.81708 0.00035 0.00000 0.03125 0.03053 -1.78655 D23 0.05927 -0.00041 0.00000 0.02792 0.02794 0.08721 D24 2.69386 0.00009 0.00000 0.05106 0.05110 2.74496 D25 -2.72946 0.00138 0.00000 0.01791 0.01804 -2.71142 D26 -0.09487 0.00188 0.00000 0.04105 0.04120 -0.05366 D27 1.36202 0.00020 0.00000 0.01394 0.01450 1.37652 D28 -2.28657 0.00070 0.00000 0.03708 0.03766 -2.24892 Item Value Threshold Converged? Maximum Force 0.009577 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.186532 0.001800 NO RMS Displacement 0.045460 0.001200 NO Predicted change in Energy=-2.310888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154325 1.266233 -0.249202 2 6 0 1.512505 0.996379 -0.240923 3 6 0 0.569499 3.645525 -0.241899 4 6 0 -0.300298 2.591176 -0.241457 5 1 0 -0.567977 0.444353 -0.123388 6 1 0 -1.379534 2.750204 -0.081811 7 1 0 0.200797 4.658144 -0.034715 8 1 0 1.872925 -0.039242 -0.147103 9 6 0 1.633518 3.135394 1.593215 10 1 0 2.344130 3.942165 1.366963 11 1 0 0.727029 3.427120 2.140791 12 6 0 2.039143 1.814813 1.558422 13 1 0 3.100698 1.576810 1.383231 14 1 0 1.475062 1.059131 2.127013 15 1 0 2.226058 1.679320 -0.733066 16 1 0 1.554169 3.592320 -0.734064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384754 0.000000 3 C 2.415255 2.811981 0.000000 4 C 1.400791 2.414463 1.366821 0.000000 5 H 1.101379 2.155679 3.399324 2.166666 0.000000 6 H 2.140774 3.386017 2.150804 1.102509 2.444853 7 H 3.399004 3.895077 1.097389 2.136866 4.284264 8 H 2.160619 1.100553 3.909657 3.413342 2.488459 9 C 3.012686 2.820300 2.181746 2.720633 3.877500 10 H 3.816785 3.457535 2.413659 3.377157 4.789176 11 H 3.272535 3.492568 2.397860 2.725676 3.962379 12 C 2.668517 2.045684 2.958465 3.052096 3.391713 13 H 3.382663 2.344596 3.650699 3.903246 4.124504 14 H 2.726469 2.369063 3.622323 3.332974 3.101010 15 H 2.167221 1.103527 2.617517 2.730501 3.115042 16 H 2.757777 2.642694 1.102103 2.164255 3.845273 6 7 8 9 10 6 H 0.000000 7 H 2.477882 0.000000 8 H 4.285296 4.987392 0.000000 9 C 3.468799 2.649832 3.628270 0.000000 10 H 4.169579 2.659173 4.285562 1.098653 0.000000 11 H 3.136205 2.554441 4.308504 1.098483 1.865234 12 C 3.905467 3.741942 2.524671 1.381911 2.157615 13 H 4.857539 4.462580 2.541845 2.150790 2.483459 14 H 3.985894 4.387449 2.556623 2.149631 3.105614 15 H 3.817227 3.669165 1.849733 2.807640 3.089422 16 H 3.121090 1.859216 3.692475 2.373038 2.271728 11 12 13 14 15 11 H 0.000000 12 C 2.158780 0.000000 13 H 3.103522 1.101924 0.000000 14 H 2.483367 1.101153 1.861154 0.000000 15 H 3.682519 2.303088 2.292208 3.021371 0.000000 16 H 2.996038 2.941126 3.307110 3.822180 2.027561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903753 1.089018 -0.283566 2 6 0 0.171017 1.400600 0.532112 3 6 0 -0.910215 -1.195020 0.501660 4 6 0 -1.426360 -0.210595 -0.293764 5 1 0 -1.260080 1.822593 -1.023793 6 1 0 -2.167225 -0.447153 -1.075228 7 1 0 -1.197968 -2.240554 0.333372 8 1 0 0.646782 2.391093 0.470568 9 6 0 1.134046 -1.129762 -0.257782 10 1 0 1.419779 -1.823525 0.544769 11 1 0 0.752629 -1.586917 -1.180927 12 6 0 1.601629 0.170639 -0.258687 13 1 0 2.330028 0.486769 0.505337 14 1 0 1.637670 0.733267 -1.204567 15 1 0 0.307137 0.894533 1.503266 16 1 0 -0.466930 -0.979385 1.487374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4305156 3.8651371 2.4779010 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5037286386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112758510966 A.U. after 15 cycles Convg = 0.2091D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003554345 -0.001291894 -0.003858477 2 6 -0.000970848 -0.002210227 -0.004004447 3 6 0.007307865 0.008429649 0.000872835 4 6 -0.009617110 -0.012591339 -0.000285840 5 1 -0.000023833 0.001296073 0.000629309 6 1 0.000025336 0.001903321 0.000436601 7 1 0.000904945 0.001391009 -0.000401953 8 1 -0.000983275 0.000545019 0.001085790 9 6 -0.000813267 0.000449114 -0.001037825 10 1 0.000171018 0.000197723 0.001488849 11 1 0.001126159 0.000259142 0.001306582 12 6 0.000656717 0.002277821 0.004785553 13 1 0.000118777 -0.000161430 0.000779032 14 1 0.000667576 -0.000073811 0.000573402 15 1 -0.000370302 -0.001534718 -0.002193135 16 1 -0.001754104 0.001114548 -0.000176275 ------------------------------------------------------------------- Cartesian Forces: Max 0.012591339 RMS 0.003186915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016043479 RMS 0.004539703 Search for a saddle point. Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.58898 -0.00737 0.00582 0.00982 0.01202 Eigenvalues --- 0.01693 0.02076 0.02265 0.02634 0.02996 Eigenvalues --- 0.03373 0.03790 0.04789 0.05392 0.05501 Eigenvalues --- 0.06973 0.07520 0.07982 0.08457 0.09534 Eigenvalues --- 0.10215 0.10997 0.12779 0.13671 0.17855 Eigenvalues --- 0.23470 0.27945 0.31021 0.31518 0.31799 Eigenvalues --- 0.33022 0.33121 0.33876 0.34435 0.38797 Eigenvalues --- 0.40314 0.41197 0.44808 0.48289 0.58968 Eigenvalues --- 0.70466 1.560341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.48094 0.36431 -0.23651 0.23330 -0.20079 R13 D6 D11 D13 D12 1 -0.19465 -0.19344 -0.18596 -0.17027 -0.15541 RFO step: Lambda0=6.446565734D-04 Lambda=-9.92068767D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04644218 RMS(Int)= 0.00128576 Iteration 2 RMS(Cart)= 0.00183173 RMS(Int)= 0.00038203 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00038202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61681 -0.00169 0.00000 -0.00349 -0.00349 2.61332 R2 2.64711 0.00346 0.00000 -0.00893 -0.00893 2.63819 R3 2.08130 -0.00088 0.00000 -0.00017 -0.00017 2.08114 R4 2.07974 -0.00074 0.00000 -0.00135 -0.00135 2.07840 R5 2.08536 -0.00021 0.00000 -0.00068 -0.00068 2.08468 R6 2.58292 0.01604 0.00000 0.04341 0.04341 2.62633 R7 2.07377 0.00090 0.00000 0.00136 0.00136 2.07513 R8 4.12290 0.00516 0.00000 -0.01011 -0.00987 4.11303 R9 2.08267 -0.00148 0.00000 -0.00510 -0.00443 2.07824 R10 2.08344 0.00031 0.00000 -0.00073 -0.00073 2.08271 R11 2.07615 -0.00005 0.00000 0.00110 0.00110 2.07725 R12 2.07583 -0.00021 0.00000 -0.00009 -0.00009 2.07574 R13 2.61143 -0.00168 0.00000 0.00214 0.00214 2.61357 R14 4.48439 0.00156 0.00000 0.12631 0.12579 4.61018 R15 2.08233 0.00003 0.00000 -0.00101 -0.00101 2.08132 R16 2.08088 0.00000 0.00000 -0.00026 -0.00026 2.08061 A1 2.09741 0.00919 0.00000 0.01550 0.01518 2.11259 A2 2.09108 -0.00304 0.00000 0.01435 0.01395 2.10503 A3 2.08558 -0.00583 0.00000 -0.03593 -0.03619 2.04940 A4 2.10028 -0.00135 0.00000 -0.00484 -0.00487 2.09542 A5 2.10707 0.00038 0.00000 -0.00429 -0.00432 2.10275 A6 1.99174 0.00034 0.00000 0.00452 0.00449 1.99622 A7 2.09201 -0.00139 0.00000 -0.00138 -0.00151 2.09050 A8 1.70088 0.01580 0.00000 0.02261 0.02248 1.72336 A9 2.13112 -0.00061 0.00000 -0.01005 -0.01110 2.12003 A10 1.79344 -0.01137 0.00000 -0.03415 -0.03413 1.75931 A11 2.01422 0.00069 0.00000 -0.00830 -0.00930 2.00492 A12 2.12127 0.01091 0.00000 -0.01005 -0.01023 2.11104 A13 2.04309 -0.00236 0.00000 0.05417 0.05387 2.09695 A14 2.10797 -0.00815 0.00000 -0.04873 -0.04877 2.05920 A15 1.54132 -0.00166 0.00000 -0.00386 -0.00415 1.53716 A16 1.52552 -0.00103 0.00000 0.00185 0.00260 1.52812 A17 1.92348 0.00673 0.00000 -0.00581 -0.00622 1.91726 A18 2.02795 -0.00013 0.00000 -0.00048 -0.00043 2.02752 A19 2.10215 -0.00065 0.00000 -0.00248 -0.00246 2.09969 A20 1.24324 -0.00094 0.00000 -0.01757 -0.01724 1.22599 A21 2.10431 -0.00066 0.00000 0.00557 0.00545 2.10976 A22 1.99341 -0.00152 0.00000 -0.01785 -0.01869 1.97471 A23 1.74074 0.00597 0.00000 0.02243 0.02297 1.76371 A24 2.08653 -0.00001 0.00000 0.00333 0.00329 2.08983 A25 2.08569 0.00021 0.00000 -0.00073 -0.00077 2.08492 A26 2.01237 -0.00043 0.00000 0.00462 0.00458 2.01695 D1 3.03630 0.00007 0.00000 -0.04335 -0.04365 2.99265 D2 -0.55949 -0.00146 0.00000 -0.05400 -0.05429 -0.61379 D3 0.04008 -0.00196 0.00000 0.00786 0.00816 0.04823 D4 2.72747 -0.00349 0.00000 -0.00279 -0.00248 2.72498 D5 0.01390 -0.00436 0.00000 0.04050 0.03958 0.05348 D6 -2.97099 -0.00641 0.00000 0.07769 0.07793 -2.89306 D7 3.01059 -0.00210 0.00000 -0.00638 -0.00662 3.00396 D8 0.02569 -0.00415 0.00000 0.03081 0.03173 0.05742 D9 -2.92862 -0.00636 0.00000 -0.00308 -0.00342 -2.93205 D10 0.05050 -0.00363 0.00000 -0.03237 -0.03191 0.01859 D11 -1.01951 -0.01016 0.00000 -0.02980 -0.03032 -1.04983 D12 1.95961 -0.00743 0.00000 -0.05910 -0.05880 1.90081 D13 0.54836 -0.00184 0.00000 0.06844 0.06808 0.61644 D14 -2.75570 0.00089 0.00000 0.03915 0.03960 -2.71610 D15 3.00541 -0.00014 0.00000 -0.06012 -0.05989 2.94552 D16 -1.24762 -0.00010 0.00000 -0.06045 -0.06019 -1.30781 D17 0.87682 -0.00006 0.00000 -0.05470 -0.05435 0.82246 D18 -1.13119 0.00054 0.00000 -0.06392 -0.06423 -1.19542 D19 0.89897 0.00057 0.00000 -0.06425 -0.06454 0.83443 D20 3.02341 0.00062 0.00000 -0.05850 -0.05870 2.96471 D21 1.83888 0.00007 0.00000 0.02930 0.02872 1.86761 D22 -1.78655 -0.00057 0.00000 0.04715 0.04658 -1.73997 D23 0.08721 -0.00200 0.00000 0.03920 0.03920 0.12641 D24 2.74496 -0.00264 0.00000 0.05705 0.05705 2.80201 D25 -2.71142 0.00291 0.00000 0.03040 0.03041 -2.68100 D26 -0.05366 0.00226 0.00000 0.04825 0.04827 -0.00539 D27 1.37652 0.00026 0.00000 0.03140 0.03195 1.40847 D28 -2.24892 -0.00039 0.00000 0.04925 0.04981 -2.19911 Item Value Threshold Converged? Maximum Force 0.016043 0.000450 NO RMS Force 0.004540 0.000300 NO Maximum Displacement 0.127507 0.001800 NO RMS Displacement 0.047009 0.001200 NO Predicted change in Energy=-2.266322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172402 1.246909 -0.296549 2 6 0 1.529356 0.981451 -0.271232 3 6 0 0.568540 3.637364 -0.224178 4 6 0 -0.305950 2.557331 -0.241966 5 1 0 -0.560397 0.433977 -0.174116 6 1 0 -1.369799 2.749742 -0.027783 7 1 0 0.191618 4.640342 0.016255 8 1 0 1.886356 -0.054234 -0.173468 9 6 0 1.648502 3.158454 1.603822 10 1 0 2.375891 3.937217 1.334100 11 1 0 0.762597 3.494594 2.159472 12 6 0 2.017800 1.825654 1.595651 13 1 0 3.072470 1.551945 1.434987 14 1 0 1.417504 1.094010 2.158299 15 1 0 2.242359 1.664237 -0.763576 16 1 0 1.512798 3.620854 -0.787713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382907 0.000000 3 C 2.424137 2.824758 0.000000 4 C 1.396068 2.419215 1.389792 0.000000 5 H 1.101291 2.162459 3.396865 2.139621 0.000000 6 H 2.170052 3.404588 2.140934 1.102121 2.457501 7 H 3.407874 3.906364 1.098109 2.157125 4.277297 8 H 2.155402 1.099840 3.920089 3.410449 2.494985 9 C 3.073155 2.875651 2.176524 2.754662 3.932311 10 H 3.840851 3.468468 2.405132 3.402991 4.813439 11 H 3.381191 3.579404 2.395794 2.790548 4.069806 12 C 2.705709 2.106302 2.948631 3.051557 3.422856 13 H 3.391409 2.370200 3.656702 3.903421 4.127564 14 H 2.756797 2.434708 3.586862 3.297404 3.128561 15 H 2.162637 1.103165 2.643076 2.750195 3.117121 16 H 2.770112 2.689512 1.099758 2.176411 3.851081 6 7 8 9 10 6 H 0.000000 7 H 2.452413 0.000000 8 H 4.299540 4.994714 0.000000 9 C 3.455332 2.615124 3.679225 0.000000 10 H 4.158728 2.646158 4.294658 1.099235 0.000000 11 H 3.144201 2.496425 4.393133 1.098437 1.865442 12 C 3.868501 3.708356 2.584770 1.383042 2.157623 13 H 4.827853 4.455368 2.563943 2.153384 2.486951 14 H 3.910173 4.320604 2.641103 2.150054 3.111533 15 H 3.842837 3.697415 1.851515 2.861805 3.095887 16 H 3.105752 1.852360 3.744745 2.439605 2.312381 11 12 13 14 15 11 H 0.000000 12 C 2.163051 0.000000 13 H 3.103913 1.101389 0.000000 14 H 2.488314 1.101014 1.863276 0.000000 15 H 3.752881 2.375381 2.352738 3.089159 0.000000 16 H 3.043788 3.026251 3.413702 3.882397 2.088347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151223 0.864939 -0.273486 2 6 0 -0.179735 1.426620 0.534696 3 6 0 -0.601569 -1.366231 0.498654 4 6 0 -1.340882 -0.517515 -0.316587 5 1 0 -1.668070 1.471718 -1.033441 6 1 0 -1.943046 -0.968750 -1.121854 7 1 0 -0.617942 -2.448924 0.316032 8 1 0 0.051847 2.498758 0.453846 9 6 0 1.390442 -0.861681 -0.218688 10 1 0 1.799069 -1.420215 0.635351 11 1 0 1.164154 -1.449686 -1.118469 12 6 0 1.531410 0.512528 -0.285626 13 1 0 2.156459 1.034380 0.456022 14 1 0 1.419977 1.021647 -1.255477 15 1 0 0.056869 0.982493 1.516400 16 1 0 -0.309977 -1.073380 1.517811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3691314 3.8052309 2.4419163 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9767269301 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112509193663 A.U. after 14 cycles Convg = 0.4595D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935403 -0.002686151 0.002177359 2 6 -0.003867569 -0.001825349 -0.007140751 3 6 -0.009573628 -0.008874158 -0.002461875 4 6 0.009495970 0.017575657 0.001584353 5 1 0.001226407 -0.001684165 0.000078460 6 1 -0.000216019 -0.003105046 -0.000953506 7 1 0.000177717 0.000148563 -0.000012807 8 1 -0.000328700 0.000820673 0.001799514 9 6 0.000334070 -0.005202846 -0.004736294 10 1 0.000226152 0.000024663 0.002020831 11 1 0.000787862 -0.000258596 0.000629878 12 6 0.000221277 0.007227927 0.004449827 13 1 -0.000875800 -0.000490211 -0.000618763 14 1 0.000744898 -0.000240155 -0.001462999 15 1 0.000086360 -0.000512592 0.001952982 16 1 0.000625599 -0.000918214 0.002693791 ------------------------------------------------------------------- Cartesian Forces: Max 0.017575657 RMS 0.004140318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011276987 RMS 0.002371706 Search for a saddle point. Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.58651 -0.00918 0.00621 0.00994 0.01407 Eigenvalues --- 0.01766 0.02071 0.02273 0.02635 0.03306 Eigenvalues --- 0.03366 0.03899 0.04779 0.05376 0.05515 Eigenvalues --- 0.06969 0.07450 0.08062 0.08650 0.09555 Eigenvalues --- 0.10605 0.11043 0.12762 0.13754 0.17816 Eigenvalues --- 0.23709 0.27923 0.31011 0.31518 0.31849 Eigenvalues --- 0.32845 0.33058 0.33912 0.34630 0.38798 Eigenvalues --- 0.40321 0.41223 0.44895 0.48643 0.59154 Eigenvalues --- 0.71413 1.561541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.47914 0.36755 -0.23546 0.23394 -0.20071 D6 R13 D11 D13 D12 1 -0.19562 -0.19431 -0.18197 -0.17167 -0.15417 RFO step: Lambda0=2.270450572D-04 Lambda=-9.19902599D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.04903523 RMS(Int)= 0.00115176 Iteration 2 RMS(Cart)= 0.00167048 RMS(Int)= 0.00023161 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00023161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 -0.00380 0.00000 0.00442 0.00442 2.61773 R2 2.63819 0.00490 0.00000 0.00533 0.00533 2.64352 R3 2.08114 0.00044 0.00000 0.00068 0.00068 2.08182 R4 2.07840 -0.00072 0.00000 -0.00106 -0.00106 2.07734 R5 2.08468 -0.00113 0.00000 -0.00232 -0.00232 2.08236 R6 2.62633 -0.01128 0.00000 -0.03706 -0.03706 2.58926 R7 2.07513 0.00007 0.00000 0.00226 0.00226 2.07739 R8 4.11303 0.00244 0.00000 -0.00666 -0.00664 4.10639 R9 2.07824 0.00017 0.00000 0.00477 0.00529 2.08353 R10 2.08271 -0.00052 0.00000 0.00230 0.00230 2.08501 R11 2.07725 -0.00033 0.00000 0.00295 0.00295 2.08020 R12 2.07574 -0.00040 0.00000 0.00078 0.00078 2.07653 R13 2.61357 -0.00625 0.00000 -0.00221 -0.00221 2.61136 R14 4.61018 -0.00199 0.00000 0.04055 0.04030 4.65049 R15 2.08132 -0.00063 0.00000 -0.00120 -0.00120 2.08012 R16 2.08061 -0.00099 0.00000 -0.00108 -0.00108 2.07953 A1 2.11259 0.00339 0.00000 -0.00846 -0.00847 2.10413 A2 2.10503 -0.00356 0.00000 -0.01763 -0.01762 2.08741 A3 2.04940 0.00036 0.00000 0.02537 0.02536 2.07476 A4 2.09542 -0.00036 0.00000 -0.00121 -0.00125 2.09417 A5 2.10275 0.00177 0.00000 0.00453 0.00448 2.10723 A6 1.99622 -0.00017 0.00000 0.00394 0.00389 2.00011 A7 2.09050 -0.00106 0.00000 -0.00668 -0.00667 2.08383 A8 1.72336 0.00444 0.00000 0.01193 0.01194 1.73530 A9 2.12003 0.00021 0.00000 0.00284 0.00279 2.12281 A10 1.75931 -0.00220 0.00000 -0.01664 -0.01664 1.74267 A11 2.00492 0.00080 0.00000 -0.00355 -0.00370 2.00122 A12 2.11104 0.00652 0.00000 0.01683 0.01677 2.12781 A13 2.09695 -0.00612 0.00000 -0.04513 -0.04514 2.05181 A14 2.05920 -0.00017 0.00000 0.02421 0.02408 2.08328 A15 1.53716 0.00048 0.00000 0.02501 0.02462 1.56178 A16 1.52812 -0.00027 0.00000 0.00998 0.01060 1.53872 A17 1.91726 0.00167 0.00000 -0.00008 -0.00018 1.91707 A18 2.02752 -0.00010 0.00000 -0.00068 -0.00094 2.02659 A19 2.09969 -0.00078 0.00000 -0.01117 -0.01128 2.08841 A20 1.22599 0.00050 0.00000 -0.00107 -0.00038 1.22561 A21 2.10976 0.00024 0.00000 0.00081 0.00051 2.11027 A22 1.97471 0.00006 0.00000 -0.00444 -0.00524 1.96948 A23 1.76371 0.00100 0.00000 0.03208 0.03235 1.79606 A24 2.08983 0.00035 0.00000 0.00569 0.00566 2.09549 A25 2.08492 0.00124 0.00000 0.00345 0.00342 2.08835 A26 2.01695 -0.00109 0.00000 -0.00377 -0.00381 2.01314 D1 2.99265 -0.00112 0.00000 -0.03858 -0.03855 2.95409 D2 -0.61379 0.00188 0.00000 -0.01967 -0.01962 -0.63341 D3 0.04823 -0.00230 0.00000 -0.03707 -0.03711 0.01113 D4 2.72498 0.00069 0.00000 -0.01815 -0.01818 2.70681 D5 0.05348 -0.00075 0.00000 0.05671 0.05699 0.11047 D6 -2.89306 -0.00213 0.00000 0.07875 0.07854 -2.81452 D7 3.00396 -0.00005 0.00000 0.05068 0.05090 3.05486 D8 0.05742 -0.00143 0.00000 0.07272 0.07244 0.12987 D9 -2.93205 -0.00118 0.00000 0.00887 0.00904 -2.92301 D10 0.01859 -0.00050 0.00000 -0.02025 -0.02040 -0.00181 D11 -1.04983 -0.00131 0.00000 -0.00570 -0.00554 -1.05537 D12 1.90081 -0.00063 0.00000 -0.03482 -0.03498 1.86583 D13 0.61644 -0.00120 0.00000 0.03092 0.03107 0.64751 D14 -2.71610 -0.00052 0.00000 0.00180 0.00163 -2.71447 D15 2.94552 0.00084 0.00000 -0.06770 -0.06780 2.87772 D16 -1.30781 0.00073 0.00000 -0.07057 -0.07047 -1.37828 D17 0.82246 0.00118 0.00000 -0.06573 -0.06567 0.75679 D18 -1.19542 0.00048 0.00000 -0.07600 -0.07617 -1.27159 D19 0.83443 0.00037 0.00000 -0.07887 -0.07883 0.75560 D20 2.96471 0.00082 0.00000 -0.07402 -0.07404 2.89067 D21 1.86761 -0.00028 0.00000 0.05414 0.05357 1.92118 D22 -1.73997 0.00063 0.00000 0.06602 0.06545 -1.67452 D23 0.12641 -0.00162 0.00000 0.02818 0.02831 0.15472 D24 2.80201 -0.00070 0.00000 0.04005 0.04019 2.84220 D25 -2.68100 0.00061 0.00000 0.06699 0.06701 -2.61399 D26 -0.00539 0.00152 0.00000 0.07887 0.07889 0.07350 D27 1.40847 -0.00051 0.00000 0.04429 0.04470 1.45316 D28 -2.19911 0.00040 0.00000 0.05617 0.05658 -2.14253 Item Value Threshold Converged? Maximum Force 0.011277 0.000450 NO RMS Force 0.002372 0.000300 NO Maximum Displacement 0.153673 0.001800 NO RMS Displacement 0.048981 0.001200 NO Predicted change in Energy=-8.316294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176832 1.246735 -0.325146 2 6 0 1.535353 0.983784 -0.260492 3 6 0 0.548601 3.636529 -0.217832 4 6 0 -0.298319 2.559656 -0.239332 5 1 0 -0.542309 0.415099 -0.255436 6 1 0 -1.361121 2.701953 0.020598 7 1 0 0.156237 4.626157 0.056328 8 1 0 1.890098 -0.050893 -0.150848 9 6 0 1.671701 3.170084 1.583014 10 1 0 2.431755 3.909969 1.288672 11 1 0 0.824433 3.553644 2.168244 12 6 0 1.995343 1.826741 1.599162 13 1 0 3.040505 1.509665 1.462218 14 1 0 1.356775 1.119449 2.149563 15 1 0 2.264660 1.672872 -0.716047 16 1 0 1.471503 3.658402 -0.820660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385245 0.000000 3 C 2.420918 2.830646 0.000000 4 C 1.398890 2.417886 1.370179 0.000000 5 H 1.101653 2.154091 3.401340 2.158452 0.000000 6 H 2.145343 3.379449 2.139467 1.103340 2.444657 7 H 3.400947 3.907585 1.099307 2.136460 4.279973 8 H 2.156269 1.099282 3.924434 3.407633 2.478848 9 C 3.094346 2.863043 2.173010 2.752189 3.983928 10 H 3.844724 3.430161 2.427054 3.407557 4.841843 11 H 3.458065 3.606709 2.403396 2.836372 4.194363 12 C 2.710415 2.092960 2.944463 3.029539 3.445569 13 H 3.385916 2.347288 3.681807 3.891721 4.121282 14 H 2.744567 2.420467 3.548717 3.243509 3.144304 15 H 2.166431 1.101935 2.655000 2.753634 3.110181 16 H 2.781699 2.733395 1.102556 2.162743 3.859266 6 7 8 9 10 6 H 0.000000 7 H 2.450758 0.000000 8 H 4.263564 4.992393 0.000000 9 C 3.443588 2.597605 3.664514 0.000000 10 H 4.177705 2.685066 4.249004 1.100795 0.000000 11 H 3.180316 2.461089 4.416618 1.098852 1.866574 12 C 3.810999 3.687734 2.568875 1.381874 2.150976 13 H 4.782690 4.473036 2.522054 2.155274 2.482368 14 H 3.797864 4.256750 2.635531 2.150641 3.111867 15 H 3.840304 3.709973 1.852325 2.806943 3.008558 16 H 3.105844 1.853532 3.792458 2.460931 2.331233 11 12 13 14 15 11 H 0.000000 12 C 2.162656 0.000000 13 H 3.096337 1.100752 0.000000 14 H 2.491795 1.100441 1.860015 0.000000 15 H 3.732385 2.335894 2.318062 3.056509 0.000000 16 H 3.059938 3.079761 3.505762 3.909177 2.140647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204989 0.816441 -0.249968 2 6 0 -0.230580 1.416301 0.530800 3 6 0 -0.545470 -1.396278 0.477875 4 6 0 -1.306746 -0.577273 -0.314009 5 1 0 -1.779511 1.425258 -0.966144 6 1 0 -1.863061 -1.010037 -1.162884 7 1 0 -0.501762 -2.472212 0.256667 8 1 0 -0.041922 2.495541 0.440970 9 6 0 1.433767 -0.798635 -0.191015 10 1 0 1.869834 -1.290790 0.691810 11 1 0 1.287733 -1.433526 -1.075924 12 6 0 1.494243 0.577072 -0.306552 13 1 0 2.099493 1.163802 0.401314 14 1 0 1.325757 1.049087 -1.286238 15 1 0 0.065443 0.977817 1.497425 16 1 0 -0.303357 -1.130699 1.520217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3840043 3.8215658 2.4397362 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0734510578 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113069912238 A.U. after 13 cycles Convg = 0.6941D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006401498 -0.003086729 0.002576677 2 6 -0.005197314 -0.000703309 -0.007857195 3 6 0.003072318 0.008838694 -0.003056831 4 6 -0.005946256 -0.005791040 0.002555887 5 1 -0.000049035 0.000581624 0.000906494 6 1 -0.000724472 0.000019632 -0.002014552 7 1 0.000960919 0.000914333 -0.000227255 8 1 -0.000296026 0.000234182 0.000740126 9 6 0.001758506 -0.003292686 -0.003154705 10 1 -0.000982443 0.000073436 0.001691315 11 1 0.000108033 -0.000442798 -0.000981730 12 6 -0.000413382 0.004395399 0.004597563 13 1 0.000019917 -0.000090949 -0.000426829 14 1 0.000697133 -0.000087474 0.000127372 15 1 0.000092813 -0.000161163 -0.000044554 16 1 0.000497794 -0.001401152 0.004568215 ------------------------------------------------------------------- Cartesian Forces: Max 0.008838694 RMS 0.002959104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010584240 RMS 0.002791612 Search for a saddle point. Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.58414 -0.00621 0.00622 0.01153 0.01718 Eigenvalues --- 0.01821 0.02083 0.02272 0.02643 0.03296 Eigenvalues --- 0.03370 0.03980 0.04797 0.05439 0.05560 Eigenvalues --- 0.06974 0.07413 0.08158 0.08699 0.09604 Eigenvalues --- 0.10665 0.11030 0.12725 0.13721 0.17798 Eigenvalues --- 0.24026 0.28031 0.31010 0.31517 0.31874 Eigenvalues --- 0.32760 0.33056 0.33916 0.34905 0.38798 Eigenvalues --- 0.40329 0.41243 0.45008 0.48914 0.59258 Eigenvalues --- 0.71706 1.562171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.47936 0.36969 -0.23686 0.23026 -0.19981 R13 D6 D11 D13 D12 1 -0.19446 -0.18536 -0.18372 -0.16596 -0.15943 RFO step: Lambda0=3.157898957D-04 Lambda=-6.30300057D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.04920787 RMS(Int)= 0.00112493 Iteration 2 RMS(Cart)= 0.00157667 RMS(Int)= 0.00019722 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00019722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61773 -0.00551 0.00000 0.00265 0.00265 2.62038 R2 2.64352 0.00349 0.00000 0.00210 0.00210 2.64562 R3 2.08182 -0.00035 0.00000 -0.00060 -0.00060 2.08123 R4 2.07734 -0.00024 0.00000 -0.00017 -0.00017 2.07717 R5 2.08236 -0.00002 0.00000 0.00066 0.00066 2.08302 R6 2.58926 0.01058 0.00000 -0.01145 -0.01145 2.57781 R7 2.07739 0.00042 0.00000 -0.00080 -0.00080 2.07659 R8 4.10639 0.00316 0.00000 0.00918 0.00918 4.11557 R9 2.08353 -0.00103 0.00000 -0.00319 -0.00274 2.08079 R10 2.08501 0.00023 0.00000 -0.00051 -0.00051 2.08450 R11 2.08020 -0.00108 0.00000 -0.00042 -0.00042 2.07978 R12 2.07653 -0.00076 0.00000 0.00136 0.00136 2.07789 R13 2.61136 -0.00398 0.00000 -0.00046 -0.00046 2.61090 R14 4.65049 -0.00148 0.00000 -0.04434 -0.04454 4.60594 R15 2.08012 0.00010 0.00000 0.00034 0.00034 2.08046 R16 2.07953 -0.00028 0.00000 0.00012 0.00012 2.07965 A1 2.10413 0.00501 0.00000 -0.00377 -0.00379 2.10034 A2 2.08741 -0.00126 0.00000 -0.00182 -0.00184 2.08557 A3 2.07476 -0.00316 0.00000 0.00751 0.00749 2.08225 A4 2.09417 -0.00033 0.00000 0.00047 0.00046 2.09462 A5 2.10723 0.00042 0.00000 -0.00217 -0.00218 2.10505 A6 2.00011 0.00011 0.00000 -0.00148 -0.00149 1.99862 A7 2.08383 -0.00014 0.00000 0.01239 0.01226 2.09608 A8 1.73530 0.00634 0.00000 0.00620 0.00611 1.74141 A9 2.12281 -0.00078 0.00000 -0.00418 -0.00401 2.11881 A10 1.74267 -0.00509 0.00000 0.01429 0.01414 1.75681 A11 2.00122 0.00109 0.00000 -0.00589 -0.00596 1.99527 A12 2.12781 0.00466 0.00000 -0.00347 -0.00350 2.12431 A13 2.05181 -0.00132 0.00000 -0.00445 -0.00449 2.04732 A14 2.08328 -0.00289 0.00000 0.01074 0.01071 2.09399 A15 1.56178 -0.00108 0.00000 -0.01399 -0.01446 1.54732 A16 1.53872 -0.00183 0.00000 0.01790 0.01841 1.55713 A17 1.91707 0.00487 0.00000 -0.00766 -0.00769 1.90939 A18 2.02659 -0.00016 0.00000 -0.00001 0.00011 2.02669 A19 2.08841 -0.00016 0.00000 0.00561 0.00561 2.09402 A20 1.22561 -0.00063 0.00000 0.00769 0.00838 1.23399 A21 2.11027 -0.00048 0.00000 -0.00420 -0.00431 2.10596 A22 1.96948 -0.00169 0.00000 0.03483 0.03425 2.00373 A23 1.79606 0.00408 0.00000 -0.04045 -0.04027 1.75579 A24 2.09549 -0.00022 0.00000 -0.00334 -0.00335 2.09213 A25 2.08835 0.00062 0.00000 0.00120 0.00118 2.08953 A26 2.01314 -0.00035 0.00000 -0.00236 -0.00238 2.01077 D1 2.95409 0.00084 0.00000 0.02002 0.02000 2.97410 D2 -0.63341 0.00139 0.00000 0.01144 0.01143 -0.62198 D3 0.01113 -0.00218 0.00000 0.00800 0.00801 0.01913 D4 2.70681 -0.00163 0.00000 -0.00058 -0.00056 2.70624 D5 0.11047 -0.00478 0.00000 -0.04115 -0.04120 0.06927 D6 -2.81452 -0.00679 0.00000 -0.05736 -0.05734 -2.87186 D7 3.05486 -0.00158 0.00000 -0.03025 -0.03027 3.02459 D8 0.12987 -0.00358 0.00000 -0.04646 -0.04641 0.08346 D9 -2.92301 -0.00330 0.00000 -0.00988 -0.00995 -2.93296 D10 -0.00181 -0.00105 0.00000 0.00475 0.00473 0.00292 D11 -1.05537 -0.00539 0.00000 0.01551 0.01553 -1.03984 D12 1.86583 -0.00314 0.00000 0.03014 0.03021 1.89604 D13 0.64751 -0.00400 0.00000 -0.01487 -0.01489 0.63262 D14 -2.71447 -0.00175 0.00000 -0.00024 -0.00021 -2.71469 D15 2.87772 0.00069 0.00000 0.06524 0.06517 2.94289 D16 -1.37828 0.00062 0.00000 0.06533 0.06522 -1.31306 D17 0.75679 0.00028 0.00000 0.06662 0.06654 0.82333 D18 -1.27159 0.00095 0.00000 0.08468 0.08470 -1.18689 D19 0.75560 0.00088 0.00000 0.08476 0.08475 0.84035 D20 2.89067 0.00054 0.00000 0.08605 0.08607 2.97674 D21 1.92118 0.00012 0.00000 -0.07373 -0.07427 1.84691 D22 -1.67452 0.00016 0.00000 -0.08548 -0.08601 -1.76053 D23 0.15472 -0.00164 0.00000 -0.05399 -0.05391 0.10081 D24 2.84220 -0.00160 0.00000 -0.06574 -0.06566 2.77655 D25 -2.61399 0.00086 0.00000 -0.05835 -0.05834 -2.67233 D26 0.07350 0.00089 0.00000 -0.07010 -0.07009 0.00341 D27 1.45316 -0.00023 0.00000 -0.06600 -0.06556 1.38761 D28 -2.14253 -0.00019 0.00000 -0.07775 -0.07730 -2.21984 Item Value Threshold Converged? Maximum Force 0.010584 0.000450 NO RMS Force 0.002792 0.000300 NO Maximum Displacement 0.170355 0.001800 NO RMS Displacement 0.049423 0.001200 NO Predicted change in Energy=-8.702154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157744 1.253092 -0.310120 2 6 0 1.515909 0.980200 -0.249254 3 6 0 0.559965 3.631978 -0.221828 4 6 0 -0.301217 2.574590 -0.255289 5 1 0 -0.565683 0.427189 -0.223623 6 1 0 -1.372869 2.729703 -0.044901 7 1 0 0.188224 4.638076 0.017174 8 1 0 1.863866 -0.056042 -0.133698 9 6 0 1.651850 3.162000 1.603003 10 1 0 2.381011 3.942213 1.336823 11 1 0 0.782606 3.491790 2.190123 12 6 0 2.025996 1.832124 1.584333 13 1 0 3.076222 1.560587 1.396338 14 1 0 1.446923 1.094286 2.159988 15 1 0 2.246275 1.657995 -0.720630 16 1 0 1.505225 3.620063 -0.786433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386646 0.000000 3 C 2.414265 2.818955 0.000000 4 C 1.400004 2.417450 1.364119 0.000000 5 H 1.101338 2.153951 3.396728 2.163858 0.000000 6 H 2.143245 3.383424 2.140385 1.103069 2.446439 7 H 3.400907 3.900486 1.098884 2.138168 4.284616 8 H 2.157732 1.099193 3.912725 3.409193 2.478772 9 C 3.088094 2.865238 2.177866 2.759125 3.966512 10 H 3.858330 3.469519 2.416992 3.405812 4.844935 11 H 3.413713 3.577202 2.426258 2.827714 4.127449 12 C 2.722975 2.085187 2.941248 3.058003 3.458229 13 H 3.394711 2.340811 3.638774 3.893991 4.143952 14 H 2.790813 2.412929 3.591605 3.328792 3.190174 15 H 2.166663 1.102286 2.643683 2.747072 3.109504 16 H 2.764983 2.693984 1.101107 2.153685 3.847059 6 7 8 9 10 6 H 0.000000 7 H 2.466323 0.000000 8 H 4.271383 4.986510 0.000000 9 C 3.471512 2.614547 3.662906 0.000000 10 H 4.179827 2.652172 4.291376 1.100572 0.000000 11 H 3.197214 2.527641 4.376800 1.099571 1.867057 12 C 3.874575 3.702264 2.557946 1.381631 2.154013 13 H 4.820623 4.439996 2.534621 2.153154 2.481734 14 H 3.935397 4.328328 2.599633 2.151202 3.108184 15 H 3.834498 3.696054 1.851661 2.831015 3.077161 16 H 3.102585 1.848412 3.750791 2.437361 2.319267 11 12 13 14 15 11 H 0.000000 12 C 2.160437 0.000000 13 H 3.101663 1.100931 0.000000 14 H 2.488021 1.100504 1.858820 0.000000 15 H 3.738665 2.322003 2.275929 3.042153 0.000000 16 H 3.065700 3.014707 3.387324 3.881281 2.098380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168819 0.861756 -0.264560 2 6 0 -0.169870 1.423306 0.516176 3 6 0 -0.602869 -1.362030 0.485875 4 6 0 -1.343805 -0.526868 -0.297923 5 1 0 -1.707106 1.490504 -0.991105 6 1 0 -1.960445 -0.939673 -1.114078 7 1 0 -0.617110 -2.445628 0.303774 8 1 0 0.067322 2.492313 0.420310 9 6 0 1.394071 -0.860531 -0.223935 10 1 0 1.809300 -1.424246 0.625223 11 1 0 1.197580 -1.438121 -1.138724 12 6 0 1.531754 0.513310 -0.274007 13 1 0 2.137735 1.031661 0.485037 14 1 0 1.440840 1.035981 -1.238195 15 1 0 0.096433 0.981326 1.490225 16 1 0 -0.307314 -1.077771 1.507776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4112514 3.8018028 2.4331805 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0787402140 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112690973976 A.U. after 14 cycles Convg = 0.4852D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009004882 -0.003460514 0.001905543 2 6 -0.006791550 -0.001080178 -0.007996504 3 6 0.007137845 0.014324442 -0.003240843 4 6 -0.010952023 -0.011977799 0.002810772 5 1 -0.000365669 0.001031793 0.000668709 6 1 -0.000594304 0.000632561 -0.001025164 7 1 0.000325901 0.000675172 0.000462549 8 1 -0.000340620 0.000157467 0.000961183 9 6 0.000966426 -0.003282469 -0.002541431 10 1 -0.001025328 -0.000190803 0.001237525 11 1 0.000658207 -0.000187253 -0.001273182 12 6 0.000014531 0.004731117 0.005655691 13 1 0.000421342 -0.000017457 0.000432433 14 1 0.000063887 -0.000173012 -0.000700510 15 1 -0.000017476 -0.000458446 -0.000608955 16 1 0.001493949 -0.000724619 0.003252185 ------------------------------------------------------------------- Cartesian Forces: Max 0.014324442 RMS 0.004191331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018176874 RMS 0.003816634 Search for a saddle point. Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 Eigenvalues --- -0.57578 -0.00240 0.00429 0.01047 0.01549 Eigenvalues --- 0.01789 0.02007 0.02216 0.02723 0.03162 Eigenvalues --- 0.03387 0.03897 0.04924 0.05400 0.05805 Eigenvalues --- 0.06979 0.07484 0.08273 0.08458 0.09834 Eigenvalues --- 0.10804 0.11079 0.12712 0.13874 0.17869 Eigenvalues --- 0.24157 0.29202 0.31015 0.31517 0.32011 Eigenvalues --- 0.32899 0.33058 0.33925 0.36346 0.38807 Eigenvalues --- 0.40408 0.41324 0.45751 0.51289 0.59514 Eigenvalues --- 0.74410 1.580441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R13 1 0.48618 0.38163 -0.23947 0.22503 -0.19326 R1 D6 D11 A13 R6 1 -0.19207 -0.17571 -0.17511 -0.16676 -0.16536 RFO step: Lambda0=3.627447401D-04 Lambda=-3.07425916D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.04178062 RMS(Int)= 0.00084401 Iteration 2 RMS(Cart)= 0.00127372 RMS(Int)= 0.00011024 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00011024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62038 -0.00707 0.00000 -0.00946 -0.00946 2.61092 R2 2.64562 0.00428 0.00000 -0.00039 -0.00039 2.64523 R3 2.08123 -0.00048 0.00000 -0.00013 -0.00013 2.08110 R4 2.07717 -0.00016 0.00000 0.00024 0.00024 2.07742 R5 2.08302 -0.00003 0.00000 0.00111 0.00111 2.08413 R6 2.57781 0.01818 0.00000 0.02369 0.02369 2.60150 R7 2.07659 0.00061 0.00000 0.00015 0.00015 2.07674 R8 4.11557 0.00252 0.00000 -0.00792 -0.00800 4.10757 R9 2.08079 0.00046 0.00000 0.00329 0.00350 2.08429 R10 2.08450 0.00047 0.00000 0.00038 0.00038 2.08487 R11 2.07978 -0.00111 0.00000 0.00041 0.00041 2.08019 R12 2.07789 -0.00126 0.00000 -0.00042 -0.00042 2.07747 R13 2.61090 -0.00431 0.00000 -0.00284 -0.00284 2.60806 R14 4.60594 -0.00020 0.00000 -0.02246 -0.02248 4.58346 R15 2.08046 0.00033 0.00000 0.00144 0.00144 2.08190 R16 2.07965 -0.00028 0.00000 -0.00243 -0.00243 2.07722 A1 2.10034 0.00732 0.00000 0.00036 0.00031 2.10065 A2 2.08557 -0.00180 0.00000 0.00319 0.00314 2.08872 A3 2.08225 -0.00490 0.00000 -0.00064 -0.00069 2.08155 A4 2.09462 -0.00043 0.00000 0.00394 0.00394 2.09856 A5 2.10505 0.00031 0.00000 -0.01084 -0.01084 2.09421 A6 1.99862 0.00017 0.00000 0.00502 0.00501 2.00363 A7 2.09608 -0.00085 0.00000 0.00191 0.00184 2.09792 A8 1.74141 0.00705 0.00000 -0.02502 -0.02491 1.71650 A9 2.11881 -0.00003 0.00000 0.00878 0.00870 2.12750 A10 1.75681 -0.00663 0.00000 0.00846 0.00845 1.76526 A11 1.99527 0.00112 0.00000 0.00025 0.00000 1.99527 A12 2.12431 0.00768 0.00000 0.00323 0.00323 2.12754 A13 2.04732 -0.00200 0.00000 -0.01362 -0.01362 2.03370 A14 2.09399 -0.00521 0.00000 0.00941 0.00940 2.10339 A15 1.54732 -0.00124 0.00000 0.00166 0.00145 1.54877 A16 1.55713 -0.00254 0.00000 0.01812 0.01838 1.57551 A17 1.90939 0.00609 0.00000 0.00162 0.00155 1.91093 A18 2.02669 -0.00016 0.00000 -0.00852 -0.00860 2.01810 A19 2.09402 -0.00042 0.00000 0.00134 0.00132 2.09534 A20 1.23399 -0.00101 0.00000 0.02046 0.02073 1.25472 A21 2.10596 -0.00035 0.00000 -0.00090 -0.00106 2.10490 A22 2.00373 -0.00229 0.00000 0.02848 0.02823 2.03196 A23 1.75579 0.00521 0.00000 -0.02395 -0.02380 1.73198 A24 2.09213 -0.00031 0.00000 -0.00550 -0.00554 2.08659 A25 2.08953 0.00059 0.00000 0.00952 0.00948 2.09901 A26 2.01077 -0.00023 0.00000 0.00299 0.00294 2.01371 D1 2.97410 0.00078 0.00000 -0.04835 -0.04834 2.92575 D2 -0.62198 0.00092 0.00000 -0.05181 -0.05180 -0.67378 D3 0.01913 -0.00248 0.00000 -0.06612 -0.06614 -0.04700 D4 2.70624 -0.00234 0.00000 -0.06958 -0.06959 2.63665 D5 0.06927 -0.00537 0.00000 0.02685 0.02688 0.09615 D6 -2.87186 -0.00739 0.00000 0.03135 0.03134 -2.84052 D7 3.02459 -0.00179 0.00000 0.04500 0.04501 3.06960 D8 0.08346 -0.00380 0.00000 0.04950 0.04947 0.13293 D9 -2.93296 -0.00368 0.00000 -0.02936 -0.02933 -2.96230 D10 0.00292 -0.00120 0.00000 -0.03658 -0.03658 -0.03366 D11 -1.03984 -0.00735 0.00000 -0.03509 -0.03499 -1.07484 D12 1.89604 -0.00486 0.00000 -0.04231 -0.04224 1.85380 D13 0.63262 -0.00461 0.00000 -0.05965 -0.05973 0.57288 D14 -2.71469 -0.00213 0.00000 -0.06687 -0.06698 -2.78166 D15 2.94289 0.00110 0.00000 0.06475 0.06472 3.00761 D16 -1.31306 0.00105 0.00000 0.05559 0.05559 -1.25747 D17 0.82333 0.00090 0.00000 0.06235 0.06242 0.88575 D18 -1.18689 0.00039 0.00000 0.06111 0.06101 -1.12588 D19 0.84035 0.00034 0.00000 0.05195 0.05188 0.89223 D20 2.97674 0.00019 0.00000 0.05871 0.05872 3.03545 D21 1.84691 0.00071 0.00000 -0.07567 -0.07596 1.77095 D22 -1.76053 0.00077 0.00000 -0.05796 -0.05824 -1.81877 D23 0.10081 -0.00150 0.00000 -0.07939 -0.07938 0.02143 D24 2.77655 -0.00144 0.00000 -0.06168 -0.06166 2.71489 D25 -2.67233 0.00145 0.00000 -0.05225 -0.05229 -2.72462 D26 0.00341 0.00152 0.00000 -0.03454 -0.03457 -0.03116 D27 1.38761 0.00016 0.00000 -0.06881 -0.06852 1.31909 D28 -2.21984 0.00023 0.00000 -0.05110 -0.05080 -2.27064 Item Value Threshold Converged? Maximum Force 0.018177 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 0.115737 0.001800 NO RMS Displacement 0.042062 0.001200 NO Predicted change in Energy=-8.428149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149283 1.252907 -0.311728 2 6 0 1.498922 0.964708 -0.245845 3 6 0 0.582229 3.639902 -0.234243 4 6 0 -0.294847 2.578917 -0.249471 5 1 0 -0.586296 0.435457 -0.252596 6 1 0 -1.361695 2.730556 -0.012740 7 1 0 0.219329 4.654086 -0.016407 8 1 0 1.837212 -0.069691 -0.090647 9 6 0 1.624622 3.161181 1.612086 10 1 0 2.336184 3.971716 1.391974 11 1 0 0.738219 3.451568 2.193923 12 6 0 2.042405 1.846265 1.577339 13 1 0 3.095238 1.616498 1.348252 14 1 0 1.508169 1.079753 2.156414 15 1 0 2.227644 1.618471 -0.753671 16 1 0 1.545429 3.607551 -0.770634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381638 0.000000 3 C 2.427178 2.827919 0.000000 4 C 1.399797 2.413150 1.376657 0.000000 5 H 1.101270 2.151344 3.410902 2.163185 0.000000 6 H 2.134454 3.369820 2.157502 1.103268 2.434389 7 H 3.414695 3.911715 1.098963 2.150587 4.301354 8 H 2.155747 1.099321 3.918760 3.403825 2.480885 9 C 3.085319 2.879618 2.173634 2.736565 3.974263 10 H 3.882918 3.524990 2.414754 3.399493 4.873461 11 H 3.385150 3.565895 2.440449 2.792654 4.103257 12 C 2.739445 2.096787 2.937869 3.055611 3.499873 13 H 3.400938 2.348234 3.593559 3.869321 4.184646 14 H 2.822813 2.405030 3.623115 3.359559 3.256567 15 H 2.156046 1.102874 2.657702 2.745840 3.093357 16 H 2.775638 2.694845 1.102957 2.171707 3.856785 6 7 8 9 10 6 H 0.000000 7 H 2.489903 0.000000 8 H 4.252112 4.993709 0.000000 9 C 3.426891 2.618321 3.658282 0.000000 10 H 4.145842 2.632535 4.333602 1.100789 0.000000 11 H 3.130312 2.569213 4.338929 1.099349 1.862033 12 C 3.859821 3.707761 2.548562 1.380128 2.153650 13 H 4.791416 4.400010 2.548783 2.149038 2.474899 14 H 3.958092 4.376998 2.545343 2.154575 3.103776 15 H 3.830022 3.713738 1.855244 2.887975 3.186430 16 H 3.129679 1.850036 3.750950 2.425463 2.331262 11 12 13 14 15 11 H 0.000000 12 C 2.158257 0.000000 13 H 3.104541 1.101694 0.000000 14 H 2.493940 1.099216 1.860110 0.000000 15 H 3.777161 2.349428 2.273940 3.045728 0.000000 16 H 3.076445 2.976926 3.294826 3.867655 2.102890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227595 0.785286 -0.268547 2 6 0 -0.272845 1.419273 0.503097 3 6 0 -0.506359 -1.398987 0.506027 4 6 0 -1.297018 -0.612411 -0.301030 5 1 0 -1.829985 1.370906 -0.980566 6 1 0 -1.863482 -1.058272 -1.136210 7 1 0 -0.458093 -2.484792 0.343499 8 1 0 -0.083500 2.494738 0.376483 9 6 0 1.434223 -0.774686 -0.248347 10 1 0 1.907248 -1.350071 0.562157 11 1 0 1.254928 -1.327161 -1.181724 12 6 0 1.505757 0.603586 -0.250393 13 1 0 2.055767 1.120347 0.552212 14 1 0 1.412921 1.161745 -1.192792 15 1 0 -0.010507 1.017114 1.495961 16 1 0 -0.202277 -1.076917 1.516136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3887095 3.8037192 2.4309126 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9975080174 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112536037336 A.U. after 14 cycles Convg = 0.4455D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004460381 -0.001694990 0.001927136 2 6 -0.001371978 -0.002395306 -0.008820905 3 6 -0.001509259 0.000871648 -0.001349604 4 6 -0.001855071 0.000156998 0.001263829 5 1 -0.000552770 0.000926692 0.002489496 6 1 0.000053886 0.002567259 -0.002318427 7 1 0.000070229 -0.000349817 0.000682628 8 1 -0.000302721 0.000036101 -0.000324168 9 6 0.001532113 -0.001898666 -0.000317828 10 1 -0.001166855 -0.000372492 -0.000123272 11 1 0.000187560 -0.000185853 -0.001157149 12 6 0.001479165 0.004309201 0.003261490 13 1 0.000125827 -0.000188770 0.001286247 14 1 -0.000628633 -0.000296299 -0.000648592 15 1 0.000860134 -0.000278914 0.001718820 16 1 -0.001382009 -0.001206795 0.002430299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008820905 RMS 0.002030910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008359638 RMS 0.002923166 Search for a saddle point. Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 Eigenvalues --- -0.57431 -0.00316 0.00723 0.01269 0.01387 Eigenvalues --- 0.01774 0.02052 0.02199 0.02734 0.03126 Eigenvalues --- 0.03473 0.04081 0.04940 0.05412 0.05905 Eigenvalues --- 0.07002 0.07536 0.08357 0.08652 0.09870 Eigenvalues --- 0.10929 0.11270 0.12807 0.13925 0.17897 Eigenvalues --- 0.24246 0.29212 0.31020 0.31518 0.32011 Eigenvalues --- 0.32956 0.33062 0.33936 0.36364 0.38807 Eigenvalues --- 0.40418 0.41360 0.46153 0.51421 0.59566 Eigenvalues --- 0.74715 1.581421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R13 1 0.48591 0.37977 -0.24119 0.21460 -0.19368 R1 D11 D12 A13 R6 1 -0.19321 -0.18218 -0.17106 -0.17019 -0.16251 RFO step: Lambda0=3.966713645D-04 Lambda=-3.16547823D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.05544883 RMS(Int)= 0.00143041 Iteration 2 RMS(Cart)= 0.00244894 RMS(Int)= 0.00037602 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00037601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.00060 0.00000 0.00901 0.00901 2.61993 R2 2.64523 0.00434 0.00000 -0.00046 -0.00046 2.64477 R3 2.08110 -0.00018 0.00000 0.00057 0.00057 2.08167 R4 2.07742 -0.00017 0.00000 -0.00020 -0.00020 2.07722 R5 2.08413 -0.00039 0.00000 -0.00090 -0.00090 2.08323 R6 2.60150 -0.00025 0.00000 -0.01501 -0.01501 2.58649 R7 2.07674 -0.00021 0.00000 -0.00026 -0.00026 2.07648 R8 4.10757 0.00232 0.00000 -0.05266 -0.05260 4.05497 R9 2.08429 -0.00120 0.00000 -0.00090 0.00000 2.08429 R10 2.08487 -0.00020 0.00000 -0.00012 -0.00012 2.08476 R11 2.08019 -0.00100 0.00000 -0.00182 -0.00182 2.07837 R12 2.07747 -0.00081 0.00000 -0.00065 -0.00065 2.07682 R13 2.60806 -0.00345 0.00000 0.00142 0.00142 2.60949 R14 4.58346 -0.00047 0.00000 0.04774 0.04728 4.63074 R15 2.08190 -0.00011 0.00000 -0.00180 -0.00180 2.08010 R16 2.07722 0.00017 0.00000 0.00068 0.00068 2.07789 A1 2.10065 0.00813 0.00000 0.01041 0.01040 2.11105 A2 2.08872 -0.00243 0.00000 0.00093 0.00092 2.08963 A3 2.08155 -0.00521 0.00000 -0.00994 -0.00996 2.07159 A4 2.09856 -0.00112 0.00000 -0.00692 -0.00693 2.09163 A5 2.09421 0.00226 0.00000 0.00838 0.00836 2.10257 A6 2.00363 -0.00062 0.00000 0.00313 0.00311 2.00675 A7 2.09792 -0.00131 0.00000 0.00140 0.00115 2.09907 A8 1.71650 0.00836 0.00000 -0.01879 -0.01887 1.69764 A9 2.12750 -0.00131 0.00000 -0.00591 -0.00578 2.12173 A10 1.76526 -0.00665 0.00000 -0.01193 -0.01199 1.75327 A11 1.99527 0.00219 0.00000 -0.00238 -0.00247 1.99280 A12 2.12754 0.00638 0.00000 -0.00898 -0.00901 2.11853 A13 2.03370 0.00048 0.00000 0.03056 0.03051 2.06421 A14 2.10339 -0.00638 0.00000 -0.02367 -0.02366 2.07973 A15 1.54877 -0.00183 0.00000 -0.02246 -0.02291 1.52586 A16 1.57551 -0.00231 0.00000 0.01560 0.01682 1.59233 A17 1.91093 0.00553 0.00000 0.00434 0.00367 1.91461 A18 2.01810 0.00009 0.00000 -0.00098 -0.00080 2.01729 A19 2.09534 -0.00052 0.00000 0.00589 0.00598 2.10132 A20 1.25472 -0.00090 0.00000 0.01751 0.01816 1.27288 A21 2.10490 -0.00021 0.00000 -0.00422 -0.00448 2.10041 A22 2.03196 -0.00229 0.00000 0.02229 0.02091 2.05287 A23 1.73198 0.00425 0.00000 -0.03423 -0.03342 1.69857 A24 2.08659 0.00036 0.00000 0.00148 0.00148 2.08807 A25 2.09901 -0.00016 0.00000 -0.00323 -0.00323 2.09578 A26 2.01371 -0.00023 0.00000 0.00382 0.00382 2.01753 D1 2.92575 0.00156 0.00000 0.00118 0.00120 2.92695 D2 -0.67378 0.00271 0.00000 0.01340 0.01343 -0.66035 D3 -0.04700 -0.00123 0.00000 -0.00741 -0.00743 -0.05443 D4 2.63665 -0.00008 0.00000 0.00481 0.00480 2.64145 D5 0.09615 -0.00480 0.00000 0.00132 0.00122 0.09738 D6 -2.84052 -0.00660 0.00000 0.01533 0.01546 -2.82506 D7 3.06960 -0.00176 0.00000 0.01091 0.01078 3.08038 D8 0.13293 -0.00356 0.00000 0.02492 0.02502 0.15794 D9 -2.96230 -0.00365 0.00000 -0.01874 -0.01881 -2.98111 D10 -0.03366 -0.00091 0.00000 -0.02700 -0.02691 -0.06057 D11 -1.07484 -0.00661 0.00000 -0.04508 -0.04519 -1.12002 D12 1.85380 -0.00387 0.00000 -0.05334 -0.05329 1.80051 D13 0.57288 -0.00283 0.00000 0.00258 0.00252 0.57541 D14 -2.78166 -0.00009 0.00000 -0.00568 -0.00558 -2.78724 D15 3.00761 0.00092 0.00000 0.09716 0.09701 3.10461 D16 -1.25747 0.00108 0.00000 0.09595 0.09572 -1.16176 D17 0.88575 0.00116 0.00000 0.09900 0.09901 0.98476 D18 -1.12588 0.00028 0.00000 0.08879 0.08882 -1.03706 D19 0.89223 0.00043 0.00000 0.08759 0.08753 0.97975 D20 3.03545 0.00051 0.00000 0.09063 0.09082 3.12627 D21 1.77095 0.00058 0.00000 -0.06861 -0.06955 1.70140 D22 -1.81877 0.00047 0.00000 -0.06239 -0.06334 -1.88211 D23 0.02143 -0.00051 0.00000 -0.04621 -0.04616 -0.02473 D24 2.71489 -0.00062 0.00000 -0.03999 -0.03994 2.67495 D25 -2.72462 0.00134 0.00000 -0.04804 -0.04802 -2.77264 D26 -0.03116 0.00122 0.00000 -0.04183 -0.04181 -0.07297 D27 1.31909 0.00081 0.00000 -0.04494 -0.04406 1.27502 D28 -2.27064 0.00069 0.00000 -0.03873 -0.03785 -2.30849 Item Value Threshold Converged? Maximum Force 0.008360 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.175837 0.001800 NO RMS Displacement 0.055835 0.001200 NO Predicted change in Energy=-5.442861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144424 1.259913 -0.304680 2 6 0 1.492503 0.939101 -0.261286 3 6 0 0.613854 3.626858 -0.238080 4 6 0 -0.281250 2.591406 -0.236256 5 1 0 -0.609844 0.459591 -0.241255 6 1 0 -1.333154 2.790664 0.029931 7 1 0 0.275368 4.651939 -0.033009 8 1 0 1.801721 -0.105160 -0.112361 9 6 0 1.577530 3.155881 1.620403 10 1 0 2.243135 4.011591 1.435077 11 1 0 0.659497 3.381411 2.180903 12 6 0 2.068844 1.866117 1.576217 13 1 0 3.128216 1.695284 1.330903 14 1 0 1.581801 1.070602 2.158462 15 1 0 2.235458 1.576875 -0.767788 16 1 0 1.563945 3.567770 -0.795175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386406 0.000000 3 C 2.413965 2.827826 0.000000 4 C 1.399554 2.424239 1.368714 0.000000 5 H 1.101571 2.156431 3.395443 2.156996 0.000000 6 H 2.153695 3.390786 2.135858 1.103205 2.455733 7 H 3.405406 3.913910 1.098826 2.144045 4.289843 8 H 2.155701 1.099216 3.918519 3.409631 2.480162 9 C 3.058502 2.908968 2.145799 2.687170 3.939589 10 H 3.873381 3.589051 2.366861 3.344070 4.854512 11 H 3.308199 3.552895 2.431832 2.711415 4.001889 12 C 2.758378 2.137274 2.916998 3.055166 3.529432 13 H 3.430408 2.404669 3.537612 3.857911 4.239305 14 H 2.858139 2.424962 3.635213 3.393888 3.306854 15 H 2.165031 1.102399 2.666950 2.765071 3.101823 16 H 2.753512 2.683289 1.102959 2.161116 3.833140 6 7 8 9 10 6 H 0.000000 7 H 2.460822 0.000000 8 H 4.270069 4.996603 0.000000 9 C 3.336925 2.582168 3.699611 0.000000 10 H 4.031742 2.537209 4.420074 1.099826 0.000000 11 H 2.991040 2.581318 4.326652 1.099004 1.860455 12 C 3.849594 3.683336 2.609326 1.380881 2.157164 13 H 4.774537 4.329065 2.661616 2.149832 2.481834 14 H 3.998277 4.397190 2.566596 2.153581 3.100011 15 H 3.852873 3.719929 1.856597 2.937615 3.283369 16 H 3.110929 1.848446 3.743419 2.450481 2.373246 11 12 13 14 15 11 H 0.000000 12 C 2.155927 0.000000 13 H 3.108070 1.100742 0.000000 14 H 2.488169 1.099574 1.861849 0.000000 15 H 3.799313 2.367653 2.283755 3.040808 0.000000 16 H 3.116055 2.962101 3.236256 3.867833 2.101271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275856 0.685987 -0.290332 2 6 0 -0.396611 1.422996 0.488042 3 6 0 -0.396508 -1.404408 0.536846 4 6 0 -1.229459 -0.712761 -0.300527 5 1 0 -1.918828 1.199195 -1.022905 6 1 0 -1.716807 -1.245667 -1.134532 7 1 0 -0.261574 -2.487864 0.413012 8 1 0 -0.308128 2.507914 0.335073 9 6 0 1.457413 -0.686341 -0.270500 10 1 0 1.966750 -1.278032 0.504157 11 1 0 1.272746 -1.207027 -1.220549 12 6 0 1.481726 0.693559 -0.224498 13 1 0 1.994917 1.201539 0.606299 14 1 0 1.384611 1.277654 -1.151032 15 1 0 -0.106372 1.069083 1.490933 16 1 0 -0.151549 -1.030997 1.545350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3664260 3.8222189 2.4437544 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0386983999 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112753945951 A.U. after 13 cycles Convg = 0.4208D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009252903 -0.006322043 0.001404359 2 6 -0.010063712 0.000436239 -0.008453503 3 6 0.003311338 0.009752627 -0.005109839 4 6 -0.006012457 -0.004102864 0.001520003 5 1 0.000234735 0.000350719 0.002920688 6 1 -0.000843616 -0.000973649 -0.002905255 7 1 0.000027236 0.000488123 0.000803701 8 1 0.000122961 0.000868233 0.000564158 9 6 0.004648258 -0.004746980 0.001025548 10 1 0.000097462 -0.000093851 0.000093946 11 1 0.000125417 0.000074880 -0.000143787 12 6 -0.000053182 0.006603922 0.004140729 13 1 -0.000589896 -0.000776060 0.000120350 14 1 -0.000521948 -0.000544072 -0.002169454 15 1 0.000322258 -0.000247852 0.002709398 16 1 -0.000057755 -0.000767372 0.003478958 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063712 RMS 0.003654942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012124796 RMS 0.002579230 Search for a saddle point. Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 Eigenvalues --- -0.57265 -0.00584 0.00977 0.01357 0.01523 Eigenvalues --- 0.01794 0.02077 0.02193 0.02759 0.03136 Eigenvalues --- 0.03505 0.04230 0.04939 0.05429 0.05901 Eigenvalues --- 0.07007 0.07545 0.08369 0.08653 0.09894 Eigenvalues --- 0.10968 0.11374 0.12863 0.14156 0.17890 Eigenvalues --- 0.24472 0.29119 0.31014 0.31518 0.31998 Eigenvalues --- 0.32841 0.33061 0.33941 0.36312 0.38808 Eigenvalues --- 0.40422 0.41406 0.47166 0.51820 0.59557 Eigenvalues --- 0.74662 1.581191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R13 1 0.48211 0.38060 -0.24004 0.21549 -0.19348 R1 D11 D12 A13 R6 1 -0.19240 -0.18179 -0.17230 -0.16922 -0.16361 RFO step: Lambda0=2.129783701D-04 Lambda=-5.87315936D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05367207 RMS(Int)= 0.00127907 Iteration 2 RMS(Cart)= 0.00209977 RMS(Int)= 0.00017199 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00017198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61993 -0.00976 0.00000 -0.02077 -0.02077 2.59916 R2 2.64477 0.00468 0.00000 0.00357 0.00357 2.64834 R3 2.08167 -0.00025 0.00000 0.00034 0.00034 2.08200 R4 2.07722 -0.00071 0.00000 0.00027 0.00027 2.07749 R5 2.08323 -0.00117 0.00000 -0.00033 -0.00033 2.08290 R6 2.58649 0.01212 0.00000 0.02728 0.02728 2.61377 R7 2.07648 0.00060 0.00000 -0.00047 -0.00047 2.07601 R8 4.05497 0.00537 0.00000 0.00024 0.00021 4.05518 R9 2.08429 -0.00063 0.00000 -0.00061 -0.00025 2.08404 R10 2.08476 -0.00007 0.00000 -0.00368 -0.00368 2.08107 R11 2.07837 -0.00003 0.00000 0.00213 0.00213 2.08050 R12 2.07682 -0.00016 0.00000 0.00265 0.00265 2.07947 R13 2.60949 -0.00542 0.00000 -0.00443 -0.00443 2.60506 R14 4.63074 -0.00152 0.00000 -0.01220 -0.01234 4.61840 R15 2.08010 -0.00047 0.00000 -0.00125 -0.00125 2.07885 R16 2.07789 -0.00052 0.00000 -0.00028 -0.00028 2.07762 A1 2.11105 0.00286 0.00000 -0.00353 -0.00353 2.10752 A2 2.08963 -0.00107 0.00000 0.00464 0.00464 2.09427 A3 2.07159 -0.00165 0.00000 -0.00133 -0.00133 2.07026 A4 2.09163 0.00003 0.00000 0.00661 0.00653 2.09816 A5 2.10257 0.00187 0.00000 0.01032 0.01024 2.11281 A6 2.00675 -0.00073 0.00000 -0.00920 -0.00928 1.99746 A7 2.09907 -0.00049 0.00000 0.00778 0.00777 2.10684 A8 1.69764 0.00455 0.00000 -0.00408 -0.00402 1.69361 A9 2.12173 0.00048 0.00000 -0.00187 -0.00175 2.11997 A10 1.75327 -0.00259 0.00000 0.00729 0.00728 1.76055 A11 1.99280 0.00041 0.00000 -0.00469 -0.00479 1.98802 A12 2.11853 0.00438 0.00000 -0.01135 -0.01135 2.10718 A13 2.06421 -0.00281 0.00000 -0.00801 -0.00801 2.05621 A14 2.07973 -0.00128 0.00000 0.01850 0.01849 2.09822 A15 1.52586 0.00022 0.00000 -0.00159 -0.00185 1.52401 A16 1.59233 -0.00069 0.00000 0.04668 0.04729 1.63962 A17 1.91461 0.00096 0.00000 -0.01638 -0.01661 1.89799 A18 2.01729 0.00006 0.00000 -0.00183 -0.00205 2.01525 A19 2.10132 -0.00020 0.00000 0.00115 0.00107 2.10239 A20 1.27288 -0.00004 0.00000 0.02927 0.02965 1.30253 A21 2.10041 -0.00006 0.00000 -0.00966 -0.00978 2.09063 A22 2.05287 -0.00065 0.00000 0.05381 0.05314 2.10601 A23 1.69857 0.00106 0.00000 -0.04788 -0.04758 1.65098 A24 2.08807 0.00088 0.00000 0.00457 0.00456 2.09263 A25 2.09578 0.00067 0.00000 0.00174 0.00173 2.09751 A26 2.01753 -0.00099 0.00000 -0.00369 -0.00370 2.01383 D1 2.92695 -0.00030 0.00000 -0.02341 -0.02343 2.90352 D2 -0.66035 0.00251 0.00000 -0.00591 -0.00590 -0.66625 D3 -0.05443 -0.00119 0.00000 -0.02167 -0.02168 -0.07611 D4 2.64145 0.00162 0.00000 -0.00416 -0.00415 2.63730 D5 0.09738 -0.00264 0.00000 -0.04438 -0.04435 0.05302 D6 -2.82506 -0.00397 0.00000 -0.04221 -0.04224 -2.86731 D7 3.08038 -0.00171 0.00000 -0.04557 -0.04554 3.03484 D8 0.15794 -0.00304 0.00000 -0.04340 -0.04343 0.11452 D9 -2.98111 -0.00104 0.00000 0.00689 0.00691 -2.97420 D10 -0.06057 0.00013 0.00000 0.00141 0.00139 -0.05918 D11 -1.12002 -0.00134 0.00000 0.01537 0.01543 -1.10460 D12 1.80051 -0.00018 0.00000 0.00989 0.00991 1.81042 D13 0.57541 -0.00228 0.00000 0.00447 0.00445 0.57986 D14 -2.78724 -0.00112 0.00000 -0.00101 -0.00106 -2.78831 D15 3.10461 -0.00004 0.00000 0.07729 0.07716 -3.10141 D16 -1.16176 0.00005 0.00000 0.07361 0.07367 -1.08808 D17 0.98476 -0.00007 0.00000 0.07940 0.07936 1.06413 D18 -1.03706 0.00012 0.00000 0.08621 0.08609 -0.95097 D19 0.97975 0.00020 0.00000 0.08253 0.08260 1.06236 D20 3.12627 0.00009 0.00000 0.08833 0.08829 -3.06862 D21 1.70140 0.00021 0.00000 -0.08052 -0.08092 1.62048 D22 -1.88211 0.00136 0.00000 -0.07473 -0.07513 -1.95724 D23 -0.02473 -0.00060 0.00000 -0.06842 -0.06836 -0.09309 D24 2.67495 0.00055 0.00000 -0.06263 -0.06257 2.61237 D25 -2.77264 -0.00004 0.00000 -0.03763 -0.03762 -2.81027 D26 -0.07297 0.00112 0.00000 -0.03184 -0.03184 -0.10481 D27 1.27502 -0.00004 0.00000 -0.06195 -0.06161 1.21341 D28 -2.30849 0.00111 0.00000 -0.05617 -0.05583 -2.36431 Item Value Threshold Converged? Maximum Force 0.012125 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.157986 0.001800 NO RMS Displacement 0.053867 0.001200 NO Predicted change in Energy=-8.307633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129657 1.263619 -0.292080 2 6 0 1.466145 0.941153 -0.252331 3 6 0 0.639657 3.629223 -0.246085 4 6 0 -0.286015 2.601557 -0.257732 5 1 0 -0.630919 0.472158 -0.197405 6 1 0 -1.343350 2.805340 -0.026899 7 1 0 0.325131 4.665619 -0.062155 8 1 0 1.779937 -0.093796 -0.054837 9 6 0 1.549336 3.142332 1.635496 10 1 0 2.181915 4.033393 1.501518 11 1 0 0.624307 3.300833 2.210038 12 6 0 2.094557 1.879067 1.550300 13 1 0 3.148591 1.755113 1.260785 14 1 0 1.665403 1.051440 2.133055 15 1 0 2.214256 1.550919 -0.784694 16 1 0 1.603443 3.541874 -0.774968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375414 0.000000 3 C 2.420392 2.812266 0.000000 4 C 1.401443 2.413926 1.383149 0.000000 5 H 1.101749 2.149570 3.403497 2.157995 0.000000 6 H 2.148715 3.379242 2.158504 1.101257 2.445480 7 H 3.415359 3.899965 1.098578 2.161504 4.303189 8 H 2.149950 1.099359 3.898421 3.402096 2.480495 9 C 3.043124 2.901035 2.145910 2.691703 3.904212 10 H 3.885924 3.626329 2.365593 3.351983 4.845696 11 H 3.264279 3.512840 2.478027 2.721684 3.920814 12 C 2.762965 2.126985 2.899445 3.075402 3.530168 13 H 3.430294 2.404719 3.475298 3.849530 4.249351 14 H 2.878336 2.396233 3.654782 3.453514 3.322606 15 H 2.161195 1.102223 2.662481 2.762767 3.098976 16 H 2.756025 2.656266 1.102829 2.172966 3.840457 6 7 8 9 10 6 H 0.000000 7 H 2.499141 0.000000 8 H 4.261536 4.976801 0.000000 9 C 3.353319 2.588648 3.658269 0.000000 10 H 4.033815 2.508472 4.429166 1.100952 0.000000 11 H 3.020112 2.667397 4.241302 1.100408 1.861393 12 C 3.894193 3.673656 2.562741 1.378536 2.156647 13 H 4.789430 4.265342 2.650007 2.149978 2.486559 14 H 4.098068 4.435940 2.472155 2.152409 3.091547 15 H 3.847646 3.713786 1.851057 2.971874 3.374979 16 H 3.128207 1.845261 3.710503 2.443952 2.399711 11 12 13 14 15 11 H 0.000000 12 C 2.149024 0.000000 13 H 3.108430 1.100078 0.000000 14 H 2.479834 1.099428 1.858993 0.000000 15 H 3.815567 2.360975 2.258021 3.010643 0.000000 16 H 3.150725 2.900516 3.118379 3.829190 2.082567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254917 0.718148 -0.298586 2 6 0 -0.362936 1.422593 0.475941 3 6 0 -0.418769 -1.388100 0.551634 4 6 0 -1.263957 -0.683211 -0.286154 5 1 0 -1.866767 1.243153 -1.049491 6 1 0 -1.796976 -1.200829 -1.099007 7 1 0 -0.311172 -2.476963 0.453273 8 1 0 -0.205454 2.496368 0.300453 9 6 0 1.427362 -0.719122 -0.313927 10 1 0 1.942194 -1.375887 0.404199 11 1 0 1.216440 -1.166276 -1.297015 12 6 0 1.505006 0.651405 -0.187479 13 1 0 2.010135 1.093965 0.683817 14 1 0 1.455340 1.292406 -1.079327 15 1 0 -0.098797 1.082674 1.490623 16 1 0 -0.135678 -0.998885 1.543905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3923225 3.8125314 2.4515600 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0976794813 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112858019102 A.U. after 14 cycles Convg = 0.3791D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003519147 0.000939902 0.000593182 2 6 0.004773135 -0.004755179 -0.005808285 3 6 -0.006361628 -0.002037415 -0.002247600 4 6 0.005136452 0.004107965 0.001686569 5 1 -0.000000944 0.000413942 0.002429423 6 1 -0.000428110 0.001174793 -0.002502844 7 1 -0.001121965 -0.000494340 0.000830901 8 1 -0.000309393 -0.000385265 -0.000967788 9 6 0.003115653 0.000164756 0.001007659 10 1 -0.000642415 -0.000478564 -0.000696419 11 1 0.000238957 0.000703563 -0.001642970 12 6 0.000342831 0.002288465 0.003183989 13 1 0.000307802 -0.000285660 0.000742611 14 1 -0.000843418 -0.000625483 -0.001413468 15 1 0.000113396 0.000362403 0.001773556 16 1 -0.000801207 -0.001093883 0.003031486 ------------------------------------------------------------------- Cartesian Forces: Max 0.006361628 RMS 0.002302936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007789381 RMS 0.002546097 Search for a saddle point. Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.57260 -0.00617 0.00966 0.01332 0.01593 Eigenvalues --- 0.01800 0.02118 0.02201 0.02767 0.03142 Eigenvalues --- 0.03551 0.04380 0.04947 0.05446 0.05901 Eigenvalues --- 0.07018 0.07549 0.08366 0.08680 0.09943 Eigenvalues --- 0.10976 0.11398 0.12847 0.14291 0.17895 Eigenvalues --- 0.24506 0.29138 0.31014 0.31518 0.32003 Eigenvalues --- 0.32893 0.33064 0.33948 0.36384 0.38808 Eigenvalues --- 0.40443 0.41416 0.47840 0.52452 0.59573 Eigenvalues --- 0.74756 1.582791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.48057 0.37883 -0.24040 0.21567 -0.19496 R13 D11 D12 A13 D6 1 -0.19425 -0.18058 -0.17192 -0.16929 -0.16514 RFO step: Lambda0=2.511807548D-04 Lambda=-6.19615107D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05259949 RMS(Int)= 0.00126754 Iteration 2 RMS(Cart)= 0.00175523 RMS(Int)= 0.00022269 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00022269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59916 0.00542 0.00000 0.02374 0.02374 2.62289 R2 2.64834 0.00363 0.00000 -0.00366 -0.00366 2.64468 R3 2.08200 -0.00009 0.00000 -0.00176 -0.00176 2.08024 R4 2.07749 0.00010 0.00000 -0.00048 -0.00048 2.07701 R5 2.08290 -0.00058 0.00000 -0.00128 -0.00128 2.08161 R6 2.61377 -0.00522 0.00000 -0.01730 -0.01730 2.59647 R7 2.07601 -0.00001 0.00000 -0.00016 -0.00016 2.07585 R8 4.05518 0.00258 0.00000 -0.02927 -0.02931 4.02587 R9 2.08404 -0.00057 0.00000 0.00259 0.00300 2.08704 R10 2.08107 0.00010 0.00000 0.00190 0.00190 2.08297 R11 2.08050 -0.00067 0.00000 -0.00243 -0.00243 2.07807 R12 2.07947 -0.00096 0.00000 -0.00222 -0.00222 2.07725 R13 2.60506 -0.00149 0.00000 0.00648 0.00648 2.61154 R14 4.61840 -0.00145 0.00000 -0.05034 -0.05049 4.56791 R15 2.07885 0.00013 0.00000 0.00057 0.00057 2.07941 R16 2.07762 0.00005 0.00000 0.00019 0.00019 2.07781 A1 2.10752 0.00741 0.00000 0.00235 0.00234 2.10987 A2 2.09427 -0.00307 0.00000 0.00068 0.00066 2.09494 A3 2.07026 -0.00398 0.00000 -0.00183 -0.00185 2.06841 A4 2.09816 -0.00070 0.00000 -0.00634 -0.00639 2.09177 A5 2.11281 0.00091 0.00000 -0.00825 -0.00831 2.10450 A6 1.99746 0.00000 0.00000 0.00848 0.00842 2.00588 A7 2.10684 -0.00131 0.00000 0.00307 0.00306 2.10990 A8 1.69361 0.00674 0.00000 -0.00808 -0.00799 1.68563 A9 2.11997 -0.00037 0.00000 0.00312 0.00329 2.12327 A10 1.76055 -0.00470 0.00000 0.00807 0.00807 1.76861 A11 1.98802 0.00146 0.00000 -0.00070 -0.00094 1.98708 A12 2.10718 0.00779 0.00000 0.00153 0.00129 2.10846 A13 2.05621 -0.00190 0.00000 0.01880 0.01859 2.07480 A14 2.09822 -0.00534 0.00000 -0.01226 -0.01255 2.08566 A15 1.52401 -0.00077 0.00000 -0.00560 -0.00592 1.51809 A16 1.63962 -0.00192 0.00000 0.00320 0.00384 1.64346 A17 1.89799 0.00270 0.00000 -0.00762 -0.00780 1.89019 A18 2.01525 -0.00015 0.00000 -0.00161 -0.00155 2.01370 A19 2.10239 -0.00001 0.00000 0.01046 0.01051 2.11290 A20 1.30253 -0.00067 0.00000 0.02620 0.02680 1.32933 A21 2.09063 0.00008 0.00000 -0.00462 -0.00481 2.08581 A22 2.10601 -0.00187 0.00000 0.01280 0.01185 2.11786 A23 1.65098 0.00243 0.00000 -0.03905 -0.03890 1.61208 A24 2.09263 0.00028 0.00000 -0.00508 -0.00510 2.08754 A25 2.09751 0.00035 0.00000 -0.00178 -0.00180 2.09571 A26 2.01383 -0.00041 0.00000 0.00365 0.00363 2.01746 D1 2.90352 0.00204 0.00000 0.04108 0.04108 2.94460 D2 -0.66625 0.00260 0.00000 0.02644 0.02645 -0.63980 D3 -0.07611 -0.00019 0.00000 0.03263 0.03262 -0.04349 D4 2.63730 0.00037 0.00000 0.01799 0.01800 2.65530 D5 0.05302 -0.00316 0.00000 -0.03183 -0.03160 0.02142 D6 -2.86731 -0.00519 0.00000 -0.07108 -0.07130 -2.93861 D7 3.03484 -0.00089 0.00000 -0.02327 -0.02305 3.01179 D8 0.11452 -0.00293 0.00000 -0.06252 -0.06275 0.05177 D9 -2.97420 -0.00297 0.00000 -0.01692 -0.01677 -2.99097 D10 -0.05918 -0.00039 0.00000 0.02724 0.02712 -0.03207 D11 -1.10460 -0.00459 0.00000 -0.01157 -0.01138 -1.11598 D12 1.81042 -0.00202 0.00000 0.03259 0.03250 1.84292 D13 0.57986 -0.00268 0.00000 -0.03260 -0.03252 0.54734 D14 -2.78831 -0.00011 0.00000 0.01156 0.01137 -2.77694 D15 -3.10141 0.00024 0.00000 0.08394 0.08387 -3.01754 D16 -1.08808 0.00008 0.00000 0.08197 0.08191 -1.00618 D17 1.06413 0.00013 0.00000 0.07600 0.07597 1.14010 D18 -0.95097 -0.00033 0.00000 0.08688 0.08678 -0.86419 D19 1.06236 -0.00049 0.00000 0.08490 0.08482 1.14718 D20 -3.06862 -0.00044 0.00000 0.07893 0.07889 -2.98973 D21 1.62048 0.00067 0.00000 -0.05482 -0.05534 1.56514 D22 -1.95724 0.00116 0.00000 -0.06234 -0.06285 -2.02010 D23 -0.09309 -0.00010 0.00000 -0.04748 -0.04739 -0.14048 D24 2.61237 0.00039 0.00000 -0.05499 -0.05490 2.55747 D25 -2.81027 0.00015 0.00000 -0.05846 -0.05835 -2.86862 D26 -0.10481 0.00065 0.00000 -0.06598 -0.06586 -0.17067 D27 1.21341 0.00055 0.00000 -0.04075 -0.04044 1.17297 D28 -2.36431 0.00104 0.00000 -0.04827 -0.04795 -2.41226 Item Value Threshold Converged? Maximum Force 0.007789 0.000450 NO RMS Force 0.002546 0.000300 NO Maximum Displacement 0.160664 0.001800 NO RMS Displacement 0.052793 0.001200 NO Predicted change in Energy=-7.956642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114870 1.268646 -0.271347 2 6 0 1.457621 0.917398 -0.260280 3 6 0 0.659779 3.617752 -0.242947 4 6 0 -0.276476 2.612152 -0.250070 5 1 0 -0.658184 0.494205 -0.151238 6 1 0 -1.335520 2.855238 -0.064833 7 1 0 0.362943 4.663514 -0.084970 8 1 0 1.747988 -0.128958 -0.090409 9 6 0 1.520146 3.136855 1.645732 10 1 0 2.104543 4.063465 1.550099 11 1 0 0.571292 3.232625 2.192372 12 6 0 2.125263 1.898566 1.544246 13 1 0 3.178938 1.832167 1.234099 14 1 0 1.750423 1.051852 2.137152 15 1 0 2.199688 1.522624 -0.804740 16 1 0 1.638735 3.501744 -0.740859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387976 0.000000 3 C 2.411646 2.815806 0.000000 4 C 1.399505 2.424745 1.373993 0.000000 5 H 1.100816 2.160466 3.391457 2.154337 0.000000 6 H 2.159527 3.405152 2.143448 1.102260 2.457789 7 H 3.409019 3.906717 1.098493 2.155041 4.293044 8 H 2.157106 1.099105 3.904524 3.411397 2.486301 9 C 3.023276 2.926223 2.130399 2.664063 3.867534 10 H 3.884261 3.686966 2.345425 3.319062 4.823570 11 H 3.183621 3.487314 2.467171 2.658801 3.808288 12 C 2.781162 2.159804 2.880504 3.081741 3.548869 13 H 3.460121 2.456197 3.422885 3.840706 4.293344 14 H 2.919401 2.418986 3.665818 3.498813 3.368841 15 H 2.166905 1.101543 2.660168 2.761542 3.106789 16 H 2.743963 2.634881 1.104414 2.168013 3.829984 6 7 8 9 10 6 H 0.000000 7 H 2.480936 0.000000 8 H 4.291166 4.988604 0.000000 9 C 3.340684 2.581693 3.705622 0.000000 10 H 3.987713 2.463064 4.516061 1.099669 0.000000 11 H 2.978813 2.697617 4.230359 1.099233 1.858406 12 C 3.934639 3.661292 2.631594 1.381965 2.165006 13 H 4.807727 4.205509 2.765493 2.150173 2.496572 14 H 4.198093 4.461730 2.521180 2.154475 3.088664 15 H 3.849807 3.709029 1.855270 3.012031 3.465572 16 H 3.117880 1.845955 3.690124 2.417235 2.404371 11 12 13 14 15 11 H 0.000000 12 C 2.148164 0.000000 13 H 3.111171 1.100377 0.000000 14 H 2.479752 1.099531 1.861465 0.000000 15 H 3.815554 2.380043 2.282896 3.013004 0.000000 16 H 3.133003 2.833478 3.010012 3.781190 2.058073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280854 0.654226 -0.320787 2 6 0 -0.437910 1.428872 0.463972 3 6 0 -0.350003 -1.383483 0.572127 4 6 0 -1.224511 -0.743307 -0.272425 5 1 0 -1.902626 1.128546 -1.095523 6 1 0 -1.762487 -1.324593 -1.039020 7 1 0 -0.202662 -2.470447 0.513079 8 1 0 -0.362193 2.510282 0.282725 9 6 0 1.437647 -0.668493 -0.339847 10 1 0 1.982668 -1.349015 0.330313 11 1 0 1.191907 -1.078745 -1.329604 12 6 0 1.495599 0.701270 -0.166021 13 1 0 1.983769 1.115531 0.728914 14 1 0 1.457099 1.369521 -1.038332 15 1 0 -0.170736 1.109189 1.483687 16 1 0 -0.054549 -0.944783 1.541652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792596 3.8099674 2.4541467 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0593336496 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113121845743 A.U. after 14 cycles Convg = 0.4630D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011148133 -0.005550081 0.000600199 2 6 -0.011731920 0.000676430 -0.005226384 3 6 0.002255626 0.005980352 -0.003693720 4 6 -0.002684173 -0.000489193 -0.001005633 5 1 0.000418851 -0.000223128 0.002020243 6 1 -0.000136979 -0.001007906 -0.000954235 7 1 -0.001172133 0.000000613 0.000659079 8 1 0.000175514 0.001081851 0.000930732 9 6 0.005218134 -0.005195395 0.001938693 10 1 0.000500893 -0.000392249 -0.000954561 11 1 -0.000045824 0.000920793 0.000141804 12 6 -0.000956627 0.006432700 0.003541341 13 1 -0.000745654 -0.000955982 0.000115780 14 1 -0.001192286 -0.000885816 -0.003223585 15 1 0.000515963 -0.000146467 0.002669195 16 1 -0.001567517 -0.000246524 0.002441054 ------------------------------------------------------------------- Cartesian Forces: Max 0.011731920 RMS 0.003350701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011101569 RMS 0.002032705 Search for a saddle point. Step number 21 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.57368 -0.00339 0.00936 0.01327 0.01601 Eigenvalues --- 0.01800 0.02123 0.02218 0.02768 0.03159 Eigenvalues --- 0.03618 0.04478 0.04952 0.05443 0.05896 Eigenvalues --- 0.07031 0.07568 0.08366 0.08756 0.09964 Eigenvalues --- 0.10986 0.11430 0.12881 0.14528 0.17899 Eigenvalues --- 0.24613 0.29148 0.31014 0.31519 0.32004 Eigenvalues --- 0.32955 0.33066 0.33953 0.36444 0.38809 Eigenvalues --- 0.40454 0.41442 0.48598 0.53037 0.59588 Eigenvalues --- 0.74915 1.582961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.48135 0.37827 -0.24120 0.21451 -0.19495 R13 D11 D12 A13 D6 1 -0.19433 -0.18146 -0.17272 -0.17078 -0.16098 RFO step: Lambda0=4.637459230D-05 Lambda=-3.74299694D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.05265681 RMS(Int)= 0.00134923 Iteration 2 RMS(Cart)= 0.00211074 RMS(Int)= 0.00020841 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00020841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62289 -0.01110 0.00000 0.00605 0.00605 2.62895 R2 2.64468 0.00413 0.00000 -0.00189 -0.00189 2.64279 R3 2.08024 0.00008 0.00000 -0.00031 -0.00031 2.07994 R4 2.07701 -0.00084 0.00000 0.00026 0.00026 2.07727 R5 2.08161 -0.00105 0.00000 0.00074 0.00074 2.08236 R6 2.59647 0.00571 0.00000 -0.00314 -0.00314 2.59333 R7 2.07585 0.00041 0.00000 -0.00012 -0.00012 2.07573 R8 4.02587 0.00338 0.00000 0.01494 0.01488 4.04076 R9 2.08704 -0.00177 0.00000 -0.00167 -0.00122 2.08582 R10 2.08297 -0.00025 0.00000 0.00113 0.00113 2.08410 R11 2.07807 0.00002 0.00000 -0.00045 -0.00045 2.07762 R12 2.07725 0.00019 0.00000 -0.00135 -0.00135 2.07590 R13 2.61154 -0.00541 0.00000 0.00155 0.00155 2.61308 R14 4.56791 -0.00107 0.00000 -0.00332 -0.00347 4.56445 R15 2.07941 -0.00069 0.00000 0.00097 0.00097 2.08038 R16 2.07781 -0.00065 0.00000 0.00078 0.00078 2.07859 A1 2.10987 0.00184 0.00000 0.00080 0.00080 2.11067 A2 2.09494 -0.00142 0.00000 0.00053 0.00053 2.09547 A3 2.06841 -0.00051 0.00000 -0.00084 -0.00084 2.06757 A4 2.09177 0.00009 0.00000 -0.00143 -0.00145 2.09032 A5 2.10450 0.00196 0.00000 -0.00525 -0.00527 2.09923 A6 2.00588 -0.00074 0.00000 0.00257 0.00255 2.00843 A7 2.10990 0.00014 0.00000 -0.00410 -0.00411 2.10579 A8 1.68563 -0.00030 0.00000 0.01005 0.01014 1.69576 A9 2.12327 0.00059 0.00000 0.00058 0.00068 2.12395 A10 1.76861 0.00093 0.00000 -0.00330 -0.00328 1.76533 A11 1.98708 -0.00031 0.00000 0.00401 0.00394 1.99102 A12 2.10846 0.00186 0.00000 0.00458 0.00458 2.11304 A13 2.07480 -0.00202 0.00000 0.00160 0.00160 2.07639 A14 2.08566 0.00012 0.00000 -0.00567 -0.00567 2.07999 A15 1.51809 0.00096 0.00000 0.00727 0.00706 1.52514 A16 1.64346 0.00015 0.00000 -0.03558 -0.03482 1.60864 A17 1.89019 -0.00205 0.00000 0.01479 0.01443 1.90462 A18 2.01370 -0.00005 0.00000 0.00152 0.00155 2.01525 A19 2.11290 0.00036 0.00000 -0.00542 -0.00545 2.10745 A20 1.32933 0.00039 0.00000 -0.03044 -0.03004 1.29928 A21 2.08581 0.00011 0.00000 0.00869 0.00860 2.09441 A22 2.11786 -0.00015 0.00000 -0.03529 -0.03627 2.08159 A23 1.61208 -0.00106 0.00000 0.04477 0.04515 1.65723 A24 2.08754 0.00101 0.00000 -0.00112 -0.00114 2.08640 A25 2.09571 0.00095 0.00000 -0.00294 -0.00297 2.09274 A26 2.01746 -0.00115 0.00000 -0.00081 -0.00083 2.01663 D1 2.94460 -0.00146 0.00000 0.01601 0.01600 2.96060 D2 -0.63980 0.00174 0.00000 0.00599 0.00599 -0.63380 D3 -0.04349 -0.00079 0.00000 0.01230 0.01229 -0.03120 D4 2.65530 0.00241 0.00000 0.00228 0.00229 2.65758 D5 0.02142 -0.00035 0.00000 0.01842 0.01843 0.03984 D6 -2.93861 -0.00012 0.00000 0.01583 0.01582 -2.92278 D7 3.01179 -0.00109 0.00000 0.02219 0.02219 3.03398 D8 0.05177 -0.00086 0.00000 0.01959 0.01959 0.07136 D9 -2.99097 0.00082 0.00000 0.00762 0.00763 -2.98334 D10 -0.03207 0.00036 0.00000 0.01098 0.01099 -0.02108 D11 -1.11598 0.00178 0.00000 0.00904 0.00909 -1.10689 D12 1.84292 0.00133 0.00000 0.01241 0.01245 1.85538 D13 0.54734 -0.00039 0.00000 0.00526 0.00520 0.55254 D14 -2.77694 -0.00085 0.00000 0.00862 0.00856 -2.76838 D15 -3.01754 -0.00106 0.00000 -0.08659 -0.08662 -3.10416 D16 -1.00618 -0.00106 0.00000 -0.08380 -0.08381 -1.08998 D17 1.14010 -0.00149 0.00000 -0.08553 -0.08559 1.05451 D18 -0.86419 -0.00075 0.00000 -0.08863 -0.08864 -0.95283 D19 1.14718 -0.00075 0.00000 -0.08584 -0.08583 1.06134 D20 -2.98973 -0.00118 0.00000 -0.08757 -0.08762 -3.07735 D21 1.56514 0.00017 0.00000 0.09023 0.08973 1.65487 D22 -2.02010 0.00196 0.00000 0.07766 0.07717 -1.94293 D23 -0.14048 0.00017 0.00000 0.07381 0.07388 -0.06660 D24 2.55747 0.00196 0.00000 0.06124 0.06131 2.61879 D25 -2.86862 -0.00099 0.00000 0.06006 0.06015 -2.80848 D26 -0.17067 0.00080 0.00000 0.04749 0.04758 -0.12309 D27 1.17297 -0.00006 0.00000 0.06613 0.06646 1.23944 D28 -2.41226 0.00173 0.00000 0.05356 0.05390 -2.35836 Item Value Threshold Converged? Maximum Force 0.011102 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.171137 0.001800 NO RMS Displacement 0.052701 0.001200 NO Predicted change in Energy=-7.934138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128225 1.262492 -0.277525 2 6 0 1.478902 0.929536 -0.263772 3 6 0 0.631680 3.621505 -0.238054 4 6 0 -0.283194 2.598620 -0.241339 5 1 0 -0.634639 0.475760 -0.174909 6 1 0 -1.344178 2.825655 -0.043681 7 1 0 0.312688 4.657580 -0.061018 8 1 0 1.781438 -0.117512 -0.120608 9 6 0 1.554339 3.147839 1.631857 10 1 0 2.183588 4.038077 1.489498 11 1 0 0.618775 3.313960 2.183095 12 6 0 2.098464 1.878644 1.559977 13 1 0 3.160252 1.757439 1.295638 14 1 0 1.659861 1.059772 2.149001 15 1 0 2.211721 1.559084 -0.793778 16 1 0 1.604126 3.531394 -0.752377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391178 0.000000 3 C 2.412461 2.822259 0.000000 4 C 1.398504 2.427206 1.372333 0.000000 5 H 1.100654 2.163531 3.391646 2.152780 0.000000 6 H 2.160123 3.407857 2.138965 1.102860 2.458185 7 H 3.406981 3.911454 1.098430 2.151025 4.289291 8 H 2.159200 1.099242 3.913564 3.413891 2.488443 9 C 3.038761 2.918898 2.138276 2.680864 3.898209 10 H 3.879531 3.637796 2.359319 3.339588 4.837640 11 H 3.240958 3.523131 2.440637 2.683866 3.897000 12 C 2.763675 2.147260 2.902057 3.071710 3.528140 13 H 3.451521 2.438056 3.495801 3.863574 4.266897 14 H 2.876636 2.423052 3.649337 3.443435 3.317584 15 H 2.166896 1.101935 2.656867 2.758700 3.107790 16 H 2.748032 2.650298 1.103766 2.166380 3.831767 6 7 8 9 10 6 H 0.000000 7 H 2.470112 0.000000 8 H 4.293905 4.996226 0.000000 9 C 3.363425 2.585892 3.712845 0.000000 10 H 4.033081 2.507619 4.474716 1.099429 0.000000 11 H 3.008348 2.633447 4.293463 1.098517 1.858511 12 C 3.914120 3.679552 2.628595 1.382785 2.162259 13 H 4.819206 4.284851 2.724394 2.150631 2.488526 14 H 4.117092 4.432074 2.559668 2.153740 3.095082 15 H 3.848541 3.707282 1.857223 2.973213 3.370393 16 H 3.113328 1.847724 3.707436 2.415401 2.370339 11 12 13 14 15 11 H 0.000000 12 C 2.153575 0.000000 13 H 3.109573 1.100891 0.000000 14 H 2.483220 1.099942 1.861757 0.000000 15 H 3.805107 2.378047 2.303196 3.035425 0.000000 16 H 3.104060 2.884949 3.124549 3.811825 2.064193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261188 0.693963 -0.310239 2 6 0 -0.388635 1.433531 0.481636 3 6 0 -0.400249 -1.387804 0.552894 4 6 0 -1.244427 -0.704227 -0.285786 5 1 0 -1.878333 1.197967 -1.069550 6 1 0 -1.792261 -1.258708 -1.065997 7 1 0 -0.283827 -2.476482 0.464724 8 1 0 -0.296427 2.517806 0.326139 9 6 0 1.436380 -0.705017 -0.303154 10 1 0 1.955115 -1.347993 0.422271 11 1 0 1.207910 -1.172977 -1.270395 12 6 0 1.500178 0.672391 -0.199375 13 1 0 2.024100 1.128705 0.654582 14 1 0 1.437674 1.294030 -1.104654 15 1 0 -0.121256 1.082139 1.491236 16 1 0 -0.105049 -0.981509 1.535788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3695843 3.8138217 2.4468119 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0165960232 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112614924255 A.U. after 14 cycles Convg = 0.2892D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013361861 -0.006408206 0.000315088 2 6 -0.014748548 0.002010135 -0.005692715 3 6 0.003732765 0.006995807 -0.003305708 4 6 -0.004031042 -0.001241452 -0.000741934 5 1 0.000578675 -0.000425302 0.002211179 6 1 -0.000120344 -0.001507754 -0.001006599 7 1 -0.000696864 0.000230272 0.000561318 8 1 0.000219550 0.001406613 0.001365007 9 6 0.004565470 -0.005550538 0.000653072 10 1 0.000508935 -0.000219536 -0.000283981 11 1 -0.000100162 0.000406846 0.000476576 12 6 -0.000788652 0.006723215 0.003767534 13 1 -0.001124057 -0.000968657 -0.000398873 14 1 -0.000701369 -0.000633803 -0.002869914 15 1 0.000575552 -0.000520560 0.002698368 16 1 -0.001231770 -0.000297079 0.002251580 ------------------------------------------------------------------- Cartesian Forces: Max 0.014748548 RMS 0.003868141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014256484 RMS 0.002376396 Search for a saddle point. Step number 22 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 Eigenvalues --- -0.57054 -0.00361 0.00435 0.01161 0.01420 Eigenvalues --- 0.01802 0.02115 0.02238 0.02748 0.03152 Eigenvalues --- 0.03675 0.04636 0.04936 0.05451 0.05884 Eigenvalues --- 0.07043 0.07578 0.08405 0.08757 0.10039 Eigenvalues --- 0.11010 0.11556 0.12853 0.14911 0.17906 Eigenvalues --- 0.24649 0.29298 0.31019 0.31521 0.32017 Eigenvalues --- 0.33056 0.33074 0.33968 0.36561 0.38810 Eigenvalues --- 0.40476 0.41438 0.49493 0.55839 0.59642 Eigenvalues --- 0.74824 1.583201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R13 1 0.48328 0.37984 -0.24098 0.21843 -0.19324 R1 D11 A13 D12 D6 1 -0.19069 -0.18119 -0.16908 -0.16790 -0.16763 RFO step: Lambda0=3.639644455D-05 Lambda=-6.19219801D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.03992025 RMS(Int)= 0.00097362 Iteration 2 RMS(Cart)= 0.00137751 RMS(Int)= 0.00014391 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00014391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 -0.01426 0.00000 -0.02588 -0.02588 2.60306 R2 2.64279 0.00373 0.00000 0.00275 0.00275 2.64554 R3 2.07994 0.00011 0.00000 0.00102 0.00102 2.08095 R4 2.07727 -0.00110 0.00000 0.00021 0.00021 2.07748 R5 2.08236 -0.00121 0.00000 0.00123 0.00123 2.08359 R6 2.59333 0.00776 0.00000 0.01423 0.01423 2.60756 R7 2.07573 0.00051 0.00000 -0.00102 -0.00102 2.07471 R8 4.04076 0.00307 0.00000 0.01482 0.01493 4.05569 R9 2.08582 -0.00158 0.00000 -0.00294 -0.00270 2.08312 R10 2.08410 -0.00038 0.00000 -0.00248 -0.00248 2.08162 R11 2.07762 0.00015 0.00000 -0.00049 -0.00049 2.07713 R12 2.07590 0.00039 0.00000 0.00221 0.00221 2.07811 R13 2.61308 -0.00575 0.00000 -0.00353 -0.00353 2.60956 R14 4.56445 -0.00097 0.00000 -0.08751 -0.08774 4.47671 R15 2.08038 -0.00088 0.00000 -0.00009 -0.00009 2.08029 R16 2.07859 -0.00079 0.00000 -0.00008 -0.00008 2.07851 A1 2.11067 0.00061 0.00000 -0.00723 -0.00728 2.10339 A2 2.09547 -0.00105 0.00000 0.00400 0.00395 2.09942 A3 2.06757 0.00031 0.00000 0.00089 0.00084 2.06841 A4 2.09032 0.00017 0.00000 0.00523 0.00523 2.09555 A5 2.09923 0.00231 0.00000 0.00632 0.00632 2.10555 A6 2.00843 -0.00096 0.00000 -0.01264 -0.01264 1.99579 A7 2.10579 0.00024 0.00000 0.00399 0.00363 2.10942 A8 1.69576 -0.00089 0.00000 0.01460 0.01429 1.71005 A9 2.12395 0.00060 0.00000 -0.00120 -0.00115 2.12280 A10 1.76533 0.00125 0.00000 0.02347 0.02332 1.78865 A11 1.99102 -0.00037 0.00000 0.00224 0.00239 1.99341 A12 2.11304 0.00108 0.00000 -0.00248 -0.00272 2.11032 A13 2.07639 -0.00216 0.00000 -0.00422 -0.00448 2.07192 A14 2.07999 0.00100 0.00000 0.01300 0.01278 2.09277 A15 1.52514 0.00101 0.00000 0.01576 0.01572 1.54087 A16 1.60864 0.00053 0.00000 -0.03414 -0.03395 1.57469 A17 1.90462 -0.00207 0.00000 0.00106 0.00071 1.90533 A18 2.01525 0.00004 0.00000 0.00428 0.00436 2.01961 A19 2.10745 0.00029 0.00000 0.00668 0.00662 2.11407 A20 1.29928 0.00061 0.00000 0.00342 0.00339 1.30267 A21 2.09441 -0.00007 0.00000 -0.00401 -0.00423 2.09018 A22 2.08159 0.00022 0.00000 -0.02521 -0.02553 2.05606 A23 1.65723 -0.00122 0.00000 0.00722 0.00751 1.66475 A24 2.08640 0.00108 0.00000 -0.00132 -0.00137 2.08503 A25 2.09274 0.00095 0.00000 -0.00017 -0.00023 2.09252 A26 2.01663 -0.00119 0.00000 -0.00647 -0.00653 2.01010 D1 2.96060 -0.00210 0.00000 0.04849 0.04848 3.00908 D2 -0.63380 0.00146 0.00000 0.04255 0.04254 -0.59126 D3 -0.03120 -0.00105 0.00000 0.06675 0.06675 0.03555 D4 2.65758 0.00252 0.00000 0.06080 0.06081 2.71840 D5 0.03984 -0.00032 0.00000 -0.06637 -0.06649 -0.02664 D6 -2.92278 0.00010 0.00000 -0.10832 -0.10822 -3.03100 D7 3.03398 -0.00147 0.00000 -0.08406 -0.08416 2.94982 D8 0.07136 -0.00105 0.00000 -0.12601 -0.12589 -0.05453 D9 -2.98334 0.00114 0.00000 0.01966 0.01955 -2.96379 D10 -0.02108 0.00040 0.00000 0.05996 0.06002 0.03894 D11 -1.10689 0.00214 0.00000 0.05887 0.05868 -1.04821 D12 1.85538 0.00140 0.00000 0.09917 0.09915 1.95452 D13 0.55254 -0.00023 0.00000 0.00390 0.00395 0.55649 D14 -2.76838 -0.00096 0.00000 0.04420 0.04441 -2.72397 D15 -3.10416 -0.00076 0.00000 -0.02483 -0.02491 -3.12907 D16 -1.08998 -0.00071 0.00000 -0.01911 -0.01938 -1.10936 D17 1.05451 -0.00111 0.00000 -0.03814 -0.03820 1.01631 D18 -0.95283 -0.00043 0.00000 -0.00941 -0.00920 -0.96203 D19 1.06134 -0.00039 0.00000 -0.00369 -0.00367 1.05767 D20 -3.07735 -0.00079 0.00000 -0.02272 -0.02249 -3.09984 D21 1.65487 -0.00022 0.00000 0.04284 0.04265 1.69752 D22 -1.94293 0.00156 0.00000 0.02161 0.02144 -1.92149 D23 -0.06660 -0.00024 0.00000 0.01958 0.01955 -0.04705 D24 2.61879 0.00154 0.00000 -0.00165 -0.00166 2.61713 D25 -2.80848 -0.00100 0.00000 -0.00148 -0.00147 -2.80994 D26 -0.12309 0.00078 0.00000 -0.02271 -0.02268 -0.14577 D27 1.23944 -0.00027 0.00000 0.02737 0.02755 1.26698 D28 -2.35836 0.00151 0.00000 0.00615 0.00633 -2.35203 Item Value Threshold Converged? Maximum Force 0.014256 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.182096 0.001800 NO RMS Displacement 0.039553 0.001200 NO Predicted change in Energy=-1.493168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130476 1.260819 -0.251967 2 6 0 1.473228 0.953556 -0.259895 3 6 0 0.619928 3.629084 -0.230630 4 6 0 -0.293463 2.595045 -0.253112 5 1 0 -0.618950 0.471309 -0.085646 6 1 0 -1.368110 2.808947 -0.140043 7 1 0 0.294520 4.664433 -0.064731 8 1 0 1.800597 -0.088258 -0.133266 9 6 0 1.577383 3.140489 1.626958 10 1 0 2.219261 4.022199 1.490023 11 1 0 0.634050 3.315836 2.164253 12 6 0 2.094004 1.862266 1.548304 13 1 0 3.157532 1.722368 1.300931 14 1 0 1.639331 1.050227 2.134519 15 1 0 2.193161 1.594423 -0.795326 16 1 0 1.609101 3.537102 -0.708364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377482 0.000000 3 C 2.418408 2.808456 0.000000 4 C 1.399959 2.411582 1.379864 0.000000 5 H 1.101193 2.154097 3.395200 2.155050 0.000000 6 H 2.157542 3.395591 2.152470 1.101547 2.455351 7 H 3.412705 3.898467 1.097889 2.159531 4.291521 8 H 2.150210 1.099356 3.901550 3.405814 2.483867 9 C 3.026063 2.890283 2.146177 2.707810 3.857643 10 H 3.875922 3.610450 2.381817 3.374770 4.811132 11 H 3.211667 3.487274 2.415324 2.687653 3.837107 12 C 2.730963 2.116766 2.908462 3.079296 3.458999 13 H 3.433306 2.421596 3.524298 3.884068 4.213023 14 H 2.831309 2.402114 3.644669 3.438450 3.219334 15 H 2.158981 1.102588 2.633208 2.734691 3.110144 16 H 2.752471 2.625699 1.102340 2.171284 3.840713 6 7 8 9 10 6 H 0.000000 7 H 2.492556 0.000000 8 H 4.293547 4.986084 0.000000 9 C 3.450817 2.613418 3.684158 0.000000 10 H 4.122902 2.556238 4.439167 1.099168 0.000000 11 H 3.094408 2.627235 4.269343 1.099687 1.861834 12 C 3.966478 3.700292 2.591970 1.380919 2.164346 13 H 4.872216 4.326386 2.678910 2.148076 2.491050 14 H 4.160700 4.439335 2.542637 2.151894 3.095853 15 H 3.819308 3.682875 1.850363 2.938871 3.334306 16 H 3.117207 1.847502 3.675683 2.368973 2.332493 11 12 13 14 15 11 H 0.000000 12 C 2.150285 0.000000 13 H 3.106836 1.100844 0.000000 14 H 2.478802 1.099901 1.857842 0.000000 15 H 3.762074 2.360969 2.310990 3.030985 0.000000 16 H 3.041646 2.851799 3.119001 3.777227 2.030441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162881 0.828665 -0.309314 2 6 0 -0.227394 1.437907 0.497621 3 6 0 -0.545630 -1.352221 0.534151 4 6 0 -1.331150 -0.560806 -0.278649 5 1 0 -1.675380 1.402951 -1.096822 6 1 0 -2.010514 -1.027844 -1.009228 7 1 0 -0.560026 -2.445905 0.439228 8 1 0 -0.013018 2.509730 0.380062 9 6 0 1.362217 -0.838942 -0.304146 10 1 0 1.826449 -1.530252 0.413314 11 1 0 1.062909 -1.279677 -1.266164 12 6 0 1.549167 0.525590 -0.203955 13 1 0 2.136751 0.931544 0.633782 14 1 0 1.533892 1.148955 -1.110027 15 1 0 -0.003229 1.036709 1.499864 16 1 0 -0.163805 -0.987372 1.501750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034562 3.8260737 2.4567016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2075025556 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112257593921 A.U. after 13 cycles Convg = 0.7906D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001360691 0.000305445 0.000348853 2 6 0.002286833 -0.004217813 -0.005271191 3 6 -0.001309378 -0.000561785 -0.002701664 4 6 0.000147392 0.004026313 -0.002114290 5 1 0.000097667 -0.000146282 -0.000072128 6 1 0.000272274 -0.000105904 0.001685434 7 1 -0.001097434 -0.000220689 0.000478308 8 1 0.000336942 0.000554442 0.001953495 9 6 -0.000362238 -0.002451960 0.000838207 10 1 0.000269148 -0.000512338 -0.000341530 11 1 0.001082102 0.000831249 0.001386364 12 6 0.001652203 0.004571539 0.004980729 13 1 -0.000486796 -0.000840425 -0.000576758 14 1 -0.000981264 -0.000743383 -0.002102338 15 1 0.000539584 -0.000659789 0.001133192 16 1 -0.001086342 0.000171380 0.000375316 ------------------------------------------------------------------- Cartesian Forces: Max 0.005271191 RMS 0.001835273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006377378 RMS 0.001807111 Search for a saddle point. Step number 23 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 19 20 21 22 23 Eigenvalues --- -0.56768 0.00424 0.00704 0.01317 0.01686 Eigenvalues --- 0.01850 0.02161 0.02262 0.02794 0.03119 Eigenvalues --- 0.03654 0.04708 0.04958 0.05509 0.05915 Eigenvalues --- 0.07030 0.07595 0.08413 0.08807 0.10041 Eigenvalues --- 0.11012 0.11561 0.12846 0.14964 0.17955 Eigenvalues --- 0.24587 0.29425 0.31025 0.31521 0.32032 Eigenvalues --- 0.33063 0.33205 0.33973 0.36635 0.38810 Eigenvalues --- 0.40494 0.41441 0.49692 0.56909 0.59712 Eigenvalues --- 0.74892 1.586061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.48392 0.37831 -0.24018 0.22483 -0.19630 R13 D6 D11 A13 R6 1 -0.19395 -0.17872 -0.17719 -0.17056 -0.16062 RFO step: Lambda0=1.152388306D-04 Lambda=-9.02053127D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04500257 RMS(Int)= 0.00095636 Iteration 2 RMS(Cart)= 0.00129538 RMS(Int)= 0.00018357 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00018357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60306 0.00406 0.00000 0.00811 0.00811 2.61117 R2 2.64554 0.00454 0.00000 -0.00108 -0.00108 2.64446 R3 2.08095 0.00003 0.00000 0.00037 0.00037 2.08132 R4 2.07748 -0.00020 0.00000 -0.00019 -0.00019 2.07729 R5 2.08359 -0.00058 0.00000 -0.00039 -0.00039 2.08320 R6 2.60756 -0.00132 0.00000 0.00070 0.00070 2.60827 R7 2.07471 0.00019 0.00000 0.00079 0.00079 2.07550 R8 4.05569 0.00317 0.00000 0.00030 0.00030 4.05598 R9 2.08312 -0.00132 0.00000 -0.00326 -0.00287 2.08025 R10 2.08162 -0.00011 0.00000 0.00013 0.00013 2.08175 R11 2.07713 -0.00021 0.00000 0.00102 0.00102 2.07814 R12 2.07811 -0.00012 0.00000 -0.00060 -0.00060 2.07750 R13 2.60956 -0.00283 0.00000 -0.00048 -0.00048 2.60908 R14 4.47671 0.00079 0.00000 0.05313 0.05295 4.52966 R15 2.08029 -0.00023 0.00000 -0.00040 -0.00040 2.07989 R16 2.07851 -0.00017 0.00000 -0.00008 -0.00008 2.07843 A1 2.10339 0.00638 0.00000 0.00698 0.00698 2.11037 A2 2.09942 -0.00320 0.00000 -0.00092 -0.00092 2.09850 A3 2.06841 -0.00309 0.00000 -0.00664 -0.00664 2.06177 A4 2.09555 0.00009 0.00000 0.00117 0.00111 2.09666 A5 2.10555 0.00172 0.00000 0.00267 0.00261 2.10816 A6 1.99579 -0.00068 0.00000 0.00409 0.00403 1.99982 A7 2.10942 -0.00091 0.00000 -0.00819 -0.00822 2.10120 A8 1.71005 0.00404 0.00000 0.00958 0.00959 1.71964 A9 2.12280 0.00033 0.00000 -0.00378 -0.00379 2.11901 A10 1.78865 -0.00284 0.00000 -0.01895 -0.01896 1.76968 A11 1.99341 0.00036 0.00000 0.00533 0.00515 1.99856 A12 2.11032 0.00537 0.00000 -0.00059 -0.00071 2.10961 A13 2.07192 -0.00251 0.00000 0.00291 0.00279 2.07471 A14 2.09277 -0.00285 0.00000 -0.00571 -0.00582 2.08695 A15 1.54087 -0.00014 0.00000 0.00343 0.00319 1.54405 A16 1.57469 0.00057 0.00000 0.00546 0.00597 1.58066 A17 1.90533 0.00058 0.00000 0.00780 0.00759 1.91293 A18 2.01961 -0.00013 0.00000 -0.00328 -0.00326 2.01636 A19 2.11407 -0.00036 0.00000 -0.01112 -0.01108 2.10299 A20 1.30267 -0.00020 0.00000 -0.02340 -0.02292 1.27975 A21 2.09018 0.00011 0.00000 0.00803 0.00777 2.09795 A22 2.05606 0.00009 0.00000 -0.00442 -0.00536 2.05070 A23 1.66475 0.00090 0.00000 0.03491 0.03503 1.69978 A24 2.08503 0.00104 0.00000 0.00422 0.00418 2.08921 A25 2.09252 0.00052 0.00000 0.00004 0.00001 2.09252 A26 2.01010 -0.00082 0.00000 0.00207 0.00203 2.01212 D1 3.00908 -0.00176 0.00000 -0.03994 -0.03995 2.96913 D2 -0.59126 0.00088 0.00000 -0.01900 -0.01899 -0.61025 D3 0.03555 -0.00212 0.00000 -0.03526 -0.03527 0.00028 D4 2.71840 0.00052 0.00000 -0.01432 -0.01431 2.70409 D5 -0.02664 -0.00090 0.00000 0.03307 0.03303 0.00639 D6 -3.03100 -0.00077 0.00000 0.06173 0.06177 -2.96923 D7 2.94982 -0.00058 0.00000 0.02899 0.02896 2.97878 D8 -0.05453 -0.00045 0.00000 0.05765 0.05769 0.00316 D9 -2.96379 -0.00110 0.00000 0.01844 0.01841 -2.94538 D10 0.03894 -0.00119 0.00000 -0.00989 -0.00985 0.02909 D11 -1.04821 -0.00212 0.00000 -0.00110 -0.00112 -1.04933 D12 1.95452 -0.00222 0.00000 -0.02942 -0.02938 1.92514 D13 0.55649 -0.00048 0.00000 0.03836 0.03831 0.59480 D14 -2.72397 -0.00057 0.00000 0.01003 0.01005 -2.71392 D15 -3.12907 -0.00031 0.00000 -0.07070 -0.07074 3.08338 D16 -1.10936 -0.00045 0.00000 -0.07419 -0.07419 -1.18355 D17 1.01631 0.00002 0.00000 -0.06154 -0.06151 0.95480 D18 -0.96203 -0.00073 0.00000 -0.08207 -0.08216 -1.04419 D19 1.05767 -0.00088 0.00000 -0.08556 -0.08560 0.97207 D20 -3.09984 -0.00040 0.00000 -0.07291 -0.07293 3.11042 D21 1.69752 -0.00073 0.00000 0.04323 0.04280 1.74032 D22 -1.92149 0.00080 0.00000 0.05861 0.05819 -1.86330 D23 -0.04705 -0.00079 0.00000 0.03878 0.03886 -0.00818 D24 2.61713 0.00074 0.00000 0.05416 0.05425 2.67138 D25 -2.80994 0.00040 0.00000 0.05895 0.05910 -2.75084 D26 -0.14577 0.00194 0.00000 0.07434 0.07449 -0.07128 D27 1.26698 -0.00046 0.00000 0.03302 0.03321 1.30019 D28 -2.35203 0.00107 0.00000 0.04840 0.04860 -2.30343 Item Value Threshold Converged? Maximum Force 0.006377 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.132524 0.001800 NO RMS Displacement 0.044963 0.001200 NO Predicted change in Energy=-4.277575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144064 1.258076 -0.274360 2 6 0 1.492924 0.958594 -0.260780 3 6 0 0.602435 3.631484 -0.226089 4 6 0 -0.297892 2.585675 -0.253364 5 1 0 -0.602639 0.459980 -0.138214 6 1 0 -1.369950 2.787033 -0.099408 7 1 0 0.259007 4.655191 -0.025182 8 1 0 1.826427 -0.078534 -0.114148 9 6 0 1.595641 3.148527 1.614304 10 1 0 2.272058 3.997431 1.437737 11 1 0 0.682333 3.380297 2.180660 12 6 0 2.068656 1.852591 1.559157 13 1 0 3.129107 1.668422 1.329120 14 1 0 1.569202 1.061688 2.137695 15 1 0 2.219713 1.604988 -0.779625 16 1 0 1.570961 3.568400 -0.745498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381773 0.000000 3 C 2.417747 2.817537 0.000000 4 C 1.399387 2.419601 1.380236 0.000000 5 H 1.101389 2.157550 3.393871 2.150513 0.000000 6 H 2.158832 3.400776 2.149290 1.101615 2.450601 7 H 3.408180 3.904214 1.098309 2.155250 4.284274 8 H 2.154655 1.099254 3.908314 3.410296 2.488159 9 C 3.041041 2.884839 2.146335 2.718538 3.889991 10 H 3.868294 3.567428 2.385346 3.384896 4.822972 11 H 3.289480 3.533034 2.421141 2.741667 3.944183 12 C 2.723836 2.107811 2.915710 3.069721 3.457781 13 H 3.413212 2.389296 3.557578 3.884576 4.187998 14 H 2.808486 2.401901 3.622977 3.394957 3.202921 15 H 2.164246 1.102383 2.651166 2.752641 3.112575 16 H 2.756012 2.655584 1.100821 2.168076 3.841302 6 7 8 9 10 6 H 0.000000 7 H 2.479722 0.000000 8 H 4.292844 4.987271 0.000000 9 C 3.444156 2.597026 3.668069 0.000000 10 H 4.134259 2.573938 4.384111 1.099707 0.000000 11 H 3.124506 2.582693 4.305648 1.099367 1.860111 12 C 3.930398 3.693173 2.566685 1.380664 2.157882 13 H 4.851133 4.358027 2.613782 2.150246 2.484072 14 H 4.076770 4.394077 2.537138 2.151635 3.098795 15 H 3.840001 3.703687 1.852506 2.915970 3.262395 16 H 3.110775 1.849647 3.709985 2.396991 2.332835 11 12 13 14 15 11 H 0.000000 12 C 2.154540 0.000000 13 H 3.105212 1.100633 0.000000 14 H 2.482807 1.099858 1.858823 0.000000 15 H 3.778697 2.356699 2.297353 3.037943 0.000000 16 H 3.063894 2.916013 3.215863 3.820524 2.068098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165388 0.835959 -0.293483 2 6 0 -0.211742 1.438904 0.504209 3 6 0 -0.556942 -1.357352 0.521799 4 6 0 -1.334026 -0.553216 -0.287248 5 1 0 -1.694285 1.419812 -1.063185 6 1 0 -1.983188 -1.013658 -1.048915 7 1 0 -0.562688 -2.447866 0.391309 8 1 0 0.022884 2.504878 0.373790 9 6 0 1.368784 -0.844988 -0.275582 10 1 0 1.824478 -1.490283 0.489463 11 1 0 1.119270 -1.339580 -1.225176 12 6 0 1.539801 0.524270 -0.229556 13 1 0 2.130362 0.973087 0.583582 14 1 0 1.492634 1.114038 -1.156722 15 1 0 0.025699 1.035883 1.502430 16 1 0 -0.218085 -1.017771 1.512591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3931669 3.8302293 2.4508744 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1573680744 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111814300524 A.U. after 14 cycles Convg = 0.1557D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081354 0.000066161 0.000189299 2 6 -0.001131264 -0.001513464 -0.003368586 3 6 -0.001336683 0.000453625 -0.000965558 4 6 0.001538327 0.001609831 -0.000484458 5 1 0.000578751 -0.000509487 0.000423856 6 1 0.000011557 -0.000694088 0.000463996 7 1 -0.000511197 0.000045802 0.000054727 8 1 -0.000223388 0.000238035 0.000453649 9 6 -0.000080540 0.000137832 -0.000903268 10 1 0.000125537 -0.000176144 0.000179381 11 1 0.000453115 0.000164037 0.000262251 12 6 0.000757910 0.001828128 0.002775418 13 1 0.000021438 -0.000393445 0.000139273 14 1 -0.000401401 -0.000462601 -0.001016366 15 1 -0.000059347 -0.000544935 0.000595262 16 1 0.000175832 -0.000249288 0.001201125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368586 RMS 0.000932585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005462895 RMS 0.001364942 Search for a saddle point. Step number 24 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 22 23 24 Eigenvalues --- -0.55398 0.00096 0.00835 0.01314 0.01769 Eigenvalues --- 0.01926 0.02186 0.02307 0.02807 0.03212 Eigenvalues --- 0.03606 0.04704 0.05009 0.05469 0.05996 Eigenvalues --- 0.07046 0.07570 0.08442 0.08874 0.10112 Eigenvalues --- 0.11012 0.11607 0.12742 0.14950 0.17991 Eigenvalues --- 0.24510 0.29373 0.31025 0.31521 0.32015 Eigenvalues --- 0.33061 0.33142 0.33976 0.36529 0.38811 Eigenvalues --- 0.40486 0.41422 0.49772 0.57402 0.59779 Eigenvalues --- 0.75029 1.585691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.47507 0.38907 -0.24824 0.23466 -0.19548 R13 D6 D11 A13 R6 1 -0.19535 -0.18884 -0.16689 -0.16230 -0.16013 RFO step: Lambda0=9.386429389D-05 Lambda=-5.39952085D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.05009602 RMS(Int)= 0.00122144 Iteration 2 RMS(Cart)= 0.00186754 RMS(Int)= 0.00020463 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00020463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00101 0.00000 -0.00433 -0.00433 2.60685 R2 2.64446 0.00194 0.00000 -0.00373 -0.00373 2.64072 R3 2.08132 0.00003 0.00000 0.00074 0.00074 2.08207 R4 2.07729 -0.00023 0.00000 0.00025 0.00025 2.07754 R5 2.08320 -0.00064 0.00000 -0.00101 -0.00101 2.08219 R6 2.60827 0.00054 0.00000 0.00206 0.00206 2.61033 R7 2.07550 0.00021 0.00000 0.00068 0.00068 2.07618 R8 4.05598 0.00148 0.00000 -0.03778 -0.03786 4.01812 R9 2.08025 0.00000 0.00000 0.00379 0.00423 2.08448 R10 2.08175 -0.00007 0.00000 0.00027 0.00027 2.08202 R11 2.07814 -0.00009 0.00000 0.00069 0.00069 2.07883 R12 2.07750 -0.00021 0.00000 -0.00069 -0.00069 2.07681 R13 2.60908 -0.00086 0.00000 0.00663 0.00663 2.61570 R14 4.52966 -0.00026 0.00000 -0.02289 -0.02302 4.50664 R15 2.07989 0.00006 0.00000 0.00061 0.00061 2.08050 R16 2.07843 -0.00002 0.00000 0.00020 0.00020 2.07863 A1 2.11037 0.00390 0.00000 -0.00224 -0.00224 2.10812 A2 2.09850 -0.00253 0.00000 -0.00425 -0.00425 2.09425 A3 2.06177 -0.00121 0.00000 0.00621 0.00621 2.06798 A4 2.09666 -0.00047 0.00000 -0.00172 -0.00172 2.09494 A5 2.10816 0.00084 0.00000 -0.00288 -0.00288 2.10528 A6 1.99982 -0.00012 0.00000 0.00455 0.00455 2.00437 A7 2.10120 -0.00077 0.00000 -0.00519 -0.00527 2.09594 A8 1.71964 0.00371 0.00000 0.02032 0.02043 1.74007 A9 2.11901 0.00022 0.00000 -0.00226 -0.00233 2.11668 A10 1.76968 -0.00265 0.00000 -0.00369 -0.00366 1.76602 A11 1.99856 0.00040 0.00000 -0.00099 -0.00110 1.99746 A12 2.10961 0.00546 0.00000 0.00675 0.00674 2.11636 A13 2.07471 -0.00305 0.00000 -0.01392 -0.01392 2.06079 A14 2.08695 -0.00229 0.00000 0.00676 0.00675 2.09371 A15 1.54405 -0.00008 0.00000 0.03090 0.03067 1.57473 A16 1.58066 -0.00042 0.00000 -0.01534 -0.01466 1.56600 A17 1.91293 0.00139 0.00000 0.00420 0.00384 1.91676 A18 2.01636 0.00002 0.00000 0.00065 0.00074 2.01710 A19 2.10299 -0.00028 0.00000 -0.00895 -0.00910 2.09389 A20 1.27975 -0.00017 0.00000 -0.00502 -0.00455 1.27520 A21 2.09795 -0.00010 0.00000 0.00092 0.00076 2.09871 A22 2.05070 -0.00041 0.00000 -0.01852 -0.01932 2.03137 A23 1.69978 0.00131 0.00000 0.03578 0.03630 1.73607 A24 2.08921 0.00038 0.00000 0.00049 0.00049 2.08970 A25 2.09252 0.00039 0.00000 -0.00095 -0.00095 2.09157 A26 2.01212 -0.00049 0.00000 0.00021 0.00021 2.01234 D1 2.96913 0.00004 0.00000 0.01393 0.01393 2.98306 D2 -0.61025 0.00068 0.00000 0.01491 0.01491 -0.59534 D3 0.00028 -0.00094 0.00000 0.01524 0.01524 0.01552 D4 2.70409 -0.00029 0.00000 0.01622 0.01622 2.72031 D5 0.00639 -0.00139 0.00000 -0.00435 -0.00434 0.00205 D6 -2.96923 -0.00198 0.00000 -0.00206 -0.00207 -2.97129 D7 2.97878 -0.00058 0.00000 -0.00663 -0.00663 2.97216 D8 0.00316 -0.00117 0.00000 -0.00434 -0.00435 -0.00119 D9 -2.94538 -0.00153 0.00000 0.00407 0.00410 -2.94128 D10 0.02909 -0.00100 0.00000 -0.00018 -0.00015 0.02894 D11 -1.04933 -0.00253 0.00000 0.01135 0.01141 -1.03792 D12 1.92514 -0.00200 0.00000 0.00710 0.00716 1.93229 D13 0.59480 -0.00118 0.00000 0.02930 0.02922 0.62403 D14 -2.71392 -0.00065 0.00000 0.02506 0.02497 -2.68895 D15 3.08338 0.00014 0.00000 -0.08039 -0.08030 3.00308 D16 -1.18355 0.00017 0.00000 -0.07941 -0.07947 -1.26302 D17 0.95480 0.00021 0.00000 -0.08399 -0.08401 0.87079 D18 -1.04419 -0.00025 0.00000 -0.08015 -0.08007 -1.12425 D19 0.97207 -0.00021 0.00000 -0.07917 -0.07924 0.89283 D20 3.11042 -0.00017 0.00000 -0.08375 -0.08377 3.02664 D21 1.74032 0.00013 0.00000 0.09035 0.08985 1.83017 D22 -1.86330 0.00066 0.00000 0.08980 0.08929 -1.77401 D23 -0.00818 -0.00057 0.00000 0.05310 0.05323 0.04504 D24 2.67138 -0.00003 0.00000 0.05254 0.05267 2.72405 D25 -2.75084 0.00049 0.00000 0.07434 0.07437 -2.67647 D26 -0.07128 0.00103 0.00000 0.07378 0.07381 0.00253 D27 1.30019 0.00000 0.00000 0.06806 0.06841 1.36860 D28 -2.30343 0.00053 0.00000 0.06750 0.06785 -2.23558 Item Value Threshold Converged? Maximum Force 0.005463 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.178248 0.001800 NO RMS Displacement 0.050122 0.001200 NO Predicted change in Energy=-2.100308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156936 1.247900 -0.280873 2 6 0 1.506849 0.963835 -0.276843 3 6 0 0.588673 3.629501 -0.205796 4 6 0 -0.296017 2.569362 -0.244430 5 1 0 -0.576917 0.436981 -0.147480 6 1 0 -1.371931 2.744466 -0.084387 7 1 0 0.224579 4.643102 0.011275 8 1 0 1.850497 -0.073357 -0.155221 9 6 0 1.622179 3.168168 1.594255 10 1 0 2.342743 3.974492 1.392299 11 1 0 0.734159 3.459399 2.172534 12 6 0 2.037547 1.847979 1.571870 13 1 0 3.098104 1.612227 1.393710 14 1 0 1.474878 1.087614 2.133268 15 1 0 2.222634 1.632481 -0.781455 16 1 0 1.547137 3.595696 -0.750720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379483 0.000000 3 C 2.421582 2.820261 0.000000 4 C 1.397411 2.414352 1.381327 0.000000 5 H 1.101782 2.153228 3.399145 2.152987 0.000000 6 H 2.148430 3.390437 2.154529 1.101755 2.441416 7 H 3.408420 3.906947 1.098667 2.153323 4.284746 8 H 2.151664 1.099388 3.912278 3.405796 2.480493 9 C 3.057854 2.893681 2.126299 2.723749 3.915232 10 H 3.874476 3.542430 2.397851 3.408274 4.838317 11 H 3.353076 3.581108 2.388839 2.774012 4.029440 12 C 2.707296 2.116859 2.903989 3.043824 3.432565 13 H 3.404032 2.396509 3.595144 3.888403 4.154787 14 H 2.755129 2.413499 3.566198 3.314377 3.136080 15 H 2.159998 1.101848 2.643729 2.740392 3.109442 16 H 2.768676 2.674487 1.103059 2.169541 3.853957 6 7 8 9 10 6 H 0.000000 7 H 2.482501 0.000000 8 H 4.281260 4.991625 0.000000 9 C 3.458620 2.575760 3.690566 0.000000 10 H 4.182388 2.615509 4.361446 1.100072 0.000000 11 H 3.168664 2.516319 4.375502 1.099000 1.860546 12 C 3.895050 3.678997 2.590244 1.384171 2.155794 13 H 4.842308 4.399372 2.607088 2.153956 2.480094 14 H 3.970827 4.325228 2.593477 2.154283 3.104237 15 H 3.826658 3.699255 1.854869 2.891864 3.197600 16 H 3.112804 1.851177 3.729424 2.384810 2.317111 11 12 13 14 15 11 H 0.000000 12 C 2.157844 0.000000 13 H 3.099492 1.100955 0.000000 14 H 2.485070 1.099964 1.859309 0.000000 15 H 3.778788 2.370408 2.344824 3.058043 0.000000 16 H 3.037256 2.947786 3.307299 3.822707 2.076405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258538 -0.697131 -0.284363 2 6 0 0.388196 -1.402171 0.520868 3 6 0 0.380718 1.418022 0.502795 4 6 0 1.252459 0.700242 -0.292770 5 1 0 1.852372 -1.224652 -1.047912 6 1 0 1.844946 1.216694 -1.064846 7 1 0 0.257129 2.498776 0.348630 8 1 0 0.297554 -2.492295 0.411016 9 6 0 -1.470695 0.681169 -0.239138 10 1 0 -2.007068 1.207356 0.564348 11 1 0 -1.321915 1.254588 -1.164803 12 6 0 -1.448682 -0.702586 -0.264975 13 1 0 -2.004634 -1.271794 0.495960 14 1 0 -1.279224 -1.229598 -1.215481 15 1 0 0.094376 -1.010368 1.507898 16 1 0 0.103257 1.066016 1.510687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3877544 3.8454920 2.4535310 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1844580746 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111799959479 A.U. after 16 cycles Convg = 0.6480D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002285412 0.000615402 -0.000101346 2 6 0.003061483 -0.001365154 -0.001381010 3 6 0.000958436 0.000792213 -0.001262243 4 6 -0.001179575 0.000141880 0.000059395 5 1 0.000162044 0.000013553 0.000021443 6 1 0.000049617 0.000677392 0.000568938 7 1 -0.000348220 0.000138782 -0.000115202 8 1 0.000285427 0.000695701 0.001072222 9 6 -0.000250128 -0.001819189 -0.002081241 10 1 -0.000072000 -0.000025624 0.000530068 11 1 0.000161937 -0.000029346 0.000614522 12 6 0.000311830 0.001734431 0.001021159 13 1 -0.000701009 -0.000358555 -0.000729031 14 1 0.000142666 -0.000071609 -0.000498360 15 1 0.000642715 -0.000737128 0.000655030 16 1 -0.000939809 -0.000402749 0.001625657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003061483 RMS 0.000968604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004194760 RMS 0.000937124 Search for a saddle point. Step number 25 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 23 24 25 Eigenvalues --- -0.53911 0.00254 0.00359 0.01156 0.01584 Eigenvalues --- 0.01844 0.02067 0.02226 0.02850 0.03235 Eigenvalues --- 0.03491 0.04424 0.05112 0.05232 0.06248 Eigenvalues --- 0.07051 0.07557 0.08454 0.09084 0.10101 Eigenvalues --- 0.10928 0.11430 0.12605 0.15166 0.17992 Eigenvalues --- 0.24563 0.29373 0.31024 0.31522 0.32014 Eigenvalues --- 0.33049 0.33115 0.33991 0.36406 0.38811 Eigenvalues --- 0.40485 0.41335 0.49744 0.57688 0.59802 Eigenvalues --- 0.75248 1.576761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.45269 0.40091 -0.25771 0.22476 -0.20251 R13 D6 D11 A13 D12 1 -0.19579 -0.18323 -0.17609 -0.16809 -0.16559 RFO step: Lambda0=2.087519650D-05 Lambda=-5.05446105D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03110037 RMS(Int)= 0.00100289 Iteration 2 RMS(Cart)= 0.00096147 RMS(Int)= 0.00050017 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00050017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60685 0.00419 0.00000 0.02099 0.02099 2.62783 R2 2.64072 0.00133 0.00000 -0.00514 -0.00514 2.63559 R3 2.08207 -0.00012 0.00000 -0.00201 -0.00201 2.08006 R4 2.07754 -0.00045 0.00000 -0.00318 -0.00318 2.07436 R5 2.08219 -0.00033 0.00000 -0.00409 -0.00409 2.07810 R6 2.61033 -0.00053 0.00000 0.00767 0.00767 2.61800 R7 2.07618 0.00022 0.00000 0.00237 0.00237 2.07855 R8 4.01812 -0.00031 0.00000 -0.07519 -0.07526 3.94287 R9 2.08448 -0.00139 0.00000 -0.00629 -0.00617 2.07831 R10 2.08202 0.00014 0.00000 -0.00145 -0.00145 2.08057 R11 2.07883 -0.00016 0.00000 0.00299 0.00299 2.08182 R12 2.07681 0.00018 0.00000 0.00378 0.00378 2.08059 R13 2.61570 -0.00131 0.00000 0.00061 0.00061 2.61632 R14 4.50664 -0.00075 0.00000 -0.03215 -0.03215 4.47449 R15 2.08050 -0.00048 0.00000 -0.00659 -0.00659 2.07391 R16 2.07863 -0.00028 0.00000 -0.00379 -0.00379 2.07484 A1 2.10812 0.00131 0.00000 0.00499 0.00491 2.11303 A2 2.09425 -0.00084 0.00000 -0.00536 -0.00545 2.08880 A3 2.06798 -0.00059 0.00000 -0.00321 -0.00329 2.06469 A4 2.09494 0.00006 0.00000 0.00586 0.00429 2.09923 A5 2.10528 0.00149 0.00000 0.02708 0.02552 2.13080 A6 2.00437 -0.00088 0.00000 0.00500 0.00335 2.00772 A7 2.09594 0.00018 0.00000 -0.01376 -0.01394 2.08200 A8 1.74007 -0.00281 0.00000 0.01676 0.01691 1.75698 A9 2.11668 0.00021 0.00000 -0.01438 -0.01466 2.10202 A10 1.76602 0.00206 0.00000 -0.00023 -0.00013 1.76589 A11 1.99746 -0.00005 0.00000 0.01360 0.01321 2.01066 A12 2.11636 -0.00094 0.00000 -0.01273 -0.01279 2.10357 A13 2.06079 0.00102 0.00000 0.01002 0.00995 2.07074 A14 2.09371 -0.00019 0.00000 -0.00016 -0.00021 2.09349 A15 1.57473 0.00031 0.00000 0.02288 0.02296 1.59768 A16 1.56600 0.00082 0.00000 0.04938 0.04948 1.61548 A17 1.91676 -0.00109 0.00000 0.01170 0.01170 1.92846 A18 2.01710 -0.00012 0.00000 -0.01647 -0.01810 1.99900 A19 2.09389 0.00014 0.00000 -0.01176 -0.01267 2.08122 A20 1.27520 0.00049 0.00000 0.03451 0.03457 1.30977 A21 2.09871 -0.00002 0.00000 -0.00623 -0.00762 2.09109 A22 2.03137 0.00056 0.00000 0.05402 0.05397 2.08534 A23 1.73607 -0.00091 0.00000 -0.00704 -0.00689 1.72919 A24 2.08970 0.00052 0.00000 0.01152 0.01055 2.10025 A25 2.09157 0.00022 0.00000 0.00307 0.00210 2.09368 A26 2.01234 -0.00044 0.00000 0.01793 0.01690 2.02923 D1 2.98306 -0.00164 0.00000 -0.06500 -0.06521 2.91785 D2 -0.59534 -0.00008 0.00000 0.03621 0.03644 -0.55890 D3 0.01552 -0.00074 0.00000 -0.04055 -0.04078 -0.02526 D4 2.72031 0.00081 0.00000 0.06066 0.06086 2.78117 D5 0.00205 0.00058 0.00000 -0.05939 -0.05942 -0.05737 D6 -2.97129 0.00136 0.00000 -0.04006 -0.04002 -3.01132 D7 2.97216 -0.00034 0.00000 -0.08371 -0.08374 2.88841 D8 -0.00119 0.00045 0.00000 -0.06437 -0.06434 -0.06553 D9 -2.94128 0.00101 0.00000 0.01259 0.01266 -2.92862 D10 0.02894 0.00033 0.00000 -0.00617 -0.00605 0.02288 D11 -1.03792 0.00171 0.00000 0.01834 0.01834 -1.01957 D12 1.93229 0.00102 0.00000 -0.00042 -0.00036 1.93193 D13 0.62403 0.00009 0.00000 0.04952 0.04937 0.67340 D14 -2.68895 -0.00059 0.00000 0.03076 0.03066 -2.65828 D15 3.00308 0.00010 0.00000 0.03003 0.02979 3.03287 D16 -1.26302 -0.00002 0.00000 0.01358 0.01365 -1.24937 D17 0.87079 0.00006 0.00000 0.03031 0.03057 0.90136 D18 -1.12425 0.00000 0.00000 0.02105 0.02074 -1.10351 D19 0.89283 -0.00011 0.00000 0.00461 0.00460 0.89743 D20 3.02664 -0.00003 0.00000 0.02134 0.02151 3.04816 D21 1.83017 -0.00065 0.00000 -0.05598 -0.05625 1.77392 D22 -1.77401 -0.00003 0.00000 0.02769 0.02758 -1.74643 D23 0.04504 -0.00038 0.00000 -0.08673 -0.08651 -0.04147 D24 2.72405 0.00023 0.00000 -0.00305 -0.00268 2.72137 D25 -2.67647 -0.00036 0.00000 0.01088 0.01046 -2.66601 D26 0.00253 0.00025 0.00000 0.09456 0.09429 0.09682 D27 1.36860 -0.00031 0.00000 -0.05108 -0.05093 1.31767 D28 -2.23558 0.00031 0.00000 0.03259 0.03291 -2.20268 Item Value Threshold Converged? Maximum Force 0.004195 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.111349 0.001800 NO RMS Displacement 0.031069 0.001200 NO Predicted change in Energy=-2.602311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150024 1.254107 -0.279255 2 6 0 1.508604 0.958255 -0.300886 3 6 0 0.603546 3.623546 -0.193616 4 6 0 -0.298834 2.574456 -0.260011 5 1 0 -0.579434 0.452164 -0.088557 6 1 0 -1.373948 2.764399 -0.117791 7 1 0 0.235395 4.637094 0.023209 8 1 0 1.855436 -0.064707 -0.105417 9 6 0 1.597953 3.165818 1.582620 10 1 0 2.319070 3.983500 1.424414 11 1 0 0.726530 3.437498 2.198260 12 6 0 2.045805 1.855896 1.563688 13 1 0 3.099927 1.633473 1.354423 14 1 0 1.479270 1.075116 2.088022 15 1 0 2.240658 1.610684 -0.798622 16 1 0 1.552045 3.578547 -0.748475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390589 0.000000 3 C 2.413972 2.816809 0.000000 4 C 1.394692 2.424996 1.385384 0.000000 5 H 1.100720 2.158961 3.386464 2.147616 0.000000 6 H 2.151637 3.406579 2.157397 1.100988 2.445104 7 H 3.397555 3.906399 1.099922 2.149440 4.264982 8 H 2.162850 1.097703 3.895924 3.410272 2.489183 9 C 3.036070 2.903259 2.086475 2.709760 3.859762 10 H 3.880314 3.575698 2.385500 3.417032 4.812560 11 H 3.352259 3.606108 2.402252 2.799876 3.980865 12 C 2.711563 2.137984 2.879725 3.056065 3.404740 13 H 3.393339 2.393381 3.548061 3.878585 4.124970 14 H 2.720833 2.391944 3.530901 3.304986 3.060037 15 H 2.183493 1.099685 2.664167 2.769112 3.130380 16 H 2.754787 2.658599 1.099793 2.161608 3.840958 6 7 8 9 10 6 H 0.000000 7 H 2.473227 0.000000 8 H 4.293357 4.974738 0.000000 9 C 3.447424 2.540272 3.654047 0.000000 10 H 4.183656 2.594660 4.352392 1.101654 0.000000 11 H 3.198306 2.532014 4.341290 1.101000 1.852873 12 C 3.917583 3.658651 2.551640 1.384495 2.149597 13 H 4.843755 4.358832 2.561973 2.157795 2.477350 14 H 3.982479 4.300973 2.500374 2.154195 3.099087 15 H 3.854863 3.722318 1.853608 2.915789 3.252429 16 H 3.101940 1.857307 3.711990 2.367796 2.339607 11 12 13 14 15 11 H 0.000000 12 C 2.155141 0.000000 13 H 3.098319 1.097468 0.000000 14 H 2.481858 1.097956 1.864526 0.000000 15 H 3.822452 2.382982 2.318290 3.033028 0.000000 16 H 3.063433 2.925307 3.255984 3.783937 2.085471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267499 0.668241 -0.295595 2 6 0 -0.421629 1.407209 0.524263 3 6 0 -0.337434 -1.408309 0.510741 4 6 0 -1.249489 -0.726224 -0.278057 5 1 0 -1.825501 1.172815 -1.099102 6 1 0 -1.843121 -1.271199 -1.028242 7 1 0 -0.200555 -2.489577 0.362579 8 1 0 -0.291266 2.484331 0.357633 9 6 0 1.459408 -0.665652 -0.246358 10 1 0 2.037805 -1.188314 0.532052 11 1 0 1.350841 -1.225136 -1.188374 12 6 0 1.443390 0.718659 -0.262236 13 1 0 1.968765 1.288016 0.515099 14 1 0 1.231886 1.253854 -1.197296 15 1 0 -0.108759 1.048472 1.515589 16 1 0 -0.080576 -1.036807 1.513514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3904162 3.8594844 2.4641225 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2709344868 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112298481958 A.U. after 16 cycles Convg = 0.2594D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008848602 -0.001596794 -0.001319690 2 6 -0.006795030 0.003247382 0.008087348 3 6 -0.000051293 0.001772541 0.001636939 4 6 0.000453654 -0.002478914 0.001677150 5 1 -0.000031628 -0.001068236 -0.001852131 6 1 -0.000107826 0.000232166 0.000737188 7 1 0.000740564 0.000195268 -0.000677968 8 1 -0.000822644 -0.001118591 -0.002320937 9 6 0.000179668 0.003607018 0.000340874 10 1 -0.000208805 0.000131703 -0.000479861 11 1 -0.000537894 -0.000605087 -0.001196597 12 6 -0.004025502 -0.001987174 -0.006783499 13 1 0.001299046 -0.000261662 0.001049082 14 1 0.001139913 -0.000403466 0.002424234 15 1 -0.001469193 -0.000444057 -0.001722582 16 1 0.001388368 0.000777905 0.000400450 ------------------------------------------------------------------- Cartesian Forces: Max 0.008848602 RMS 0.002634550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009299041 RMS 0.001748188 Search for a saddle point. Step number 26 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 23 24 25 26 Eigenvalues --- -0.53781 0.00222 0.00697 0.01142 0.01459 Eigenvalues --- 0.01883 0.02061 0.02284 0.02831 0.03247 Eigenvalues --- 0.03597 0.04595 0.05119 0.05242 0.06372 Eigenvalues --- 0.07086 0.07558 0.08493 0.09199 0.10160 Eigenvalues --- 0.10925 0.11446 0.12593 0.15235 0.18017 Eigenvalues --- 0.24497 0.29431 0.31027 0.31521 0.32004 Eigenvalues --- 0.33025 0.33081 0.34014 0.36401 0.38811 Eigenvalues --- 0.40477 0.41372 0.50029 0.57876 0.59884 Eigenvalues --- 0.75405 1.577591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.46786 0.40075 -0.25161 0.21944 -0.20256 R13 D6 D11 A13 R6 1 -0.19536 -0.18323 -0.17391 -0.16662 -0.16219 RFO step: Lambda0=6.433147577D-05 Lambda=-1.22240623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02215128 RMS(Int)= 0.00054317 Iteration 2 RMS(Cart)= 0.00060059 RMS(Int)= 0.00026497 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62783 -0.00930 0.00000 -0.01653 -0.01653 2.61130 R2 2.63559 0.00083 0.00000 0.00584 0.00584 2.64142 R3 2.08006 0.00048 0.00000 0.00163 0.00163 2.08169 R4 2.07436 0.00037 0.00000 0.00224 0.00224 2.07660 R5 2.07810 -0.00046 0.00000 0.00285 0.00285 2.08096 R6 2.61800 0.00224 0.00000 -0.00633 -0.00633 2.61167 R7 2.07855 -0.00020 0.00000 -0.00183 -0.00183 2.07672 R8 3.94287 -0.00387 0.00000 0.06271 0.06268 4.00555 R9 2.07831 0.00108 0.00000 0.00277 0.00278 2.08109 R10 2.08057 0.00024 0.00000 0.00133 0.00133 2.08189 R11 2.08182 0.00003 0.00000 -0.00248 -0.00248 2.07935 R12 2.08059 -0.00039 0.00000 -0.00261 -0.00261 2.07797 R13 2.61632 0.00204 0.00000 -0.00305 -0.00305 2.61326 R14 4.47449 -0.00113 0.00000 0.01937 0.01939 4.49387 R15 2.07391 0.00110 0.00000 0.00490 0.00490 2.07881 R16 2.07484 0.00086 0.00000 0.00279 0.00279 2.07763 A1 2.11303 0.00061 0.00000 -0.00147 -0.00153 2.11150 A2 2.08880 -0.00130 0.00000 0.00366 0.00360 2.09240 A3 2.06469 0.00071 0.00000 0.00127 0.00120 2.06589 A4 2.09923 -0.00070 0.00000 -0.00207 -0.00285 2.09638 A5 2.13080 -0.00160 0.00000 -0.01547 -0.01625 2.11455 A6 2.00772 0.00107 0.00000 -0.00310 -0.00395 2.00377 A7 2.08200 0.00092 0.00000 0.01299 0.01285 2.09484 A8 1.75698 -0.00388 0.00000 -0.02002 -0.01991 1.73706 A9 2.10202 0.00103 0.00000 0.01111 0.01077 2.11279 A10 1.76589 0.00227 0.00000 0.00430 0.00440 1.77029 A11 2.01066 -0.00162 0.00000 -0.00829 -0.00861 2.00205 A12 2.10357 0.00140 0.00000 0.00878 0.00875 2.11232 A13 2.07074 -0.00077 0.00000 -0.00510 -0.00513 2.06561 A14 2.09349 -0.00057 0.00000 -0.00141 -0.00143 2.09206 A15 1.59768 0.00060 0.00000 -0.02499 -0.02484 1.57284 A16 1.61548 0.00019 0.00000 -0.02980 -0.02971 1.58578 A17 1.92846 -0.00256 0.00000 -0.00916 -0.00918 1.91928 A18 1.99900 0.00009 0.00000 0.01367 0.01272 2.01172 A19 2.08122 0.00085 0.00000 0.01274 0.01214 2.09336 A20 1.30977 -0.00008 0.00000 -0.02217 -0.02213 1.28764 A21 2.09109 0.00001 0.00000 0.00553 0.00482 2.09591 A22 2.08534 0.00047 0.00000 -0.02973 -0.02982 2.05552 A23 1.72919 -0.00183 0.00000 -0.00760 -0.00747 1.72172 A24 2.10025 -0.00023 0.00000 -0.00631 -0.00673 2.09352 A25 2.09368 0.00023 0.00000 0.00129 0.00087 2.09454 A26 2.02923 -0.00050 0.00000 -0.01288 -0.01334 2.01590 D1 2.91785 0.00252 0.00000 0.03791 0.03779 2.95564 D2 -0.55890 -0.00170 0.00000 -0.03646 -0.03631 -0.59521 D3 -0.02526 0.00233 0.00000 0.01741 0.01726 -0.00800 D4 2.78117 -0.00189 0.00000 -0.05696 -0.05684 2.72434 D5 -0.05737 0.00224 0.00000 0.05342 0.05342 -0.00395 D6 -3.01132 0.00194 0.00000 0.03987 0.03988 -2.97144 D7 2.88841 0.00220 0.00000 0.07392 0.07391 2.96232 D8 -0.06553 0.00190 0.00000 0.06037 0.06037 -0.00516 D9 -2.92862 0.00055 0.00000 -0.01993 -0.01986 -2.94848 D10 0.02288 0.00083 0.00000 -0.00657 -0.00649 0.01640 D11 -1.01957 0.00110 0.00000 -0.02278 -0.02278 -1.04236 D12 1.93193 0.00138 0.00000 -0.00943 -0.00941 1.92252 D13 0.67340 0.00015 0.00000 -0.05652 -0.05661 0.61679 D14 -2.65828 0.00043 0.00000 -0.04316 -0.04324 -2.70152 D15 3.03287 -0.00027 0.00000 0.00451 0.00445 3.03732 D16 -1.24937 -0.00013 0.00000 0.01517 0.01532 -1.23405 D17 0.90136 -0.00080 0.00000 0.00438 0.00449 0.90584 D18 -1.10351 0.00014 0.00000 0.01287 0.01271 -1.09081 D19 0.89743 0.00027 0.00000 0.02354 0.02357 0.92100 D20 3.04816 -0.00039 0.00000 0.01274 0.01274 3.06090 D21 1.77392 0.00092 0.00000 0.00654 0.00646 1.78038 D22 -1.74643 -0.00072 0.00000 -0.05042 -0.05043 -1.79686 D23 -0.04147 0.00144 0.00000 0.03750 0.03766 -0.00381 D24 2.72137 -0.00020 0.00000 -0.01947 -0.01922 2.70215 D25 -2.66601 -0.00062 0.00000 -0.03486 -0.03504 -2.70105 D26 0.09682 -0.00226 0.00000 -0.09183 -0.09192 0.00490 D27 1.31767 0.00040 0.00000 0.00853 0.00847 1.32614 D28 -2.20268 -0.00124 0.00000 -0.04843 -0.04842 -2.25110 Item Value Threshold Converged? Maximum Force 0.009299 0.000450 NO RMS Force 0.001748 0.000300 NO Maximum Displacement 0.098027 0.001800 NO RMS Displacement 0.022213 0.001200 NO Predicted change in Energy=-6.113617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151574 1.252341 -0.281461 2 6 0 1.501712 0.958054 -0.278392 3 6 0 0.597085 3.629610 -0.208109 4 6 0 -0.296373 2.576002 -0.248954 5 1 0 -0.586168 0.446529 -0.140430 6 1 0 -1.370499 2.761013 -0.088491 7 1 0 0.238071 4.647325 -0.000602 8 1 0 1.840139 -0.076564 -0.128078 9 6 0 1.606259 3.164018 1.596797 10 1 0 2.313408 3.987538 1.416490 11 1 0 0.715075 3.430624 2.183200 12 6 0 2.049452 1.854449 1.565742 13 1 0 3.107580 1.637550 1.357286 14 1 0 1.508028 1.077338 2.124051 15 1 0 2.228759 1.613282 -0.783081 16 1 0 1.557948 3.580736 -0.743963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381842 0.000000 3 C 2.419765 2.821435 0.000000 4 C 1.397781 2.419035 1.382036 0.000000 5 H 1.101584 2.154051 3.396567 2.151840 0.000000 6 H 2.151751 3.396515 2.154102 1.101691 2.444322 7 H 3.407679 3.909562 1.098952 2.153530 4.283178 8 H 2.154244 1.098891 3.909899 3.408137 2.482084 9 C 3.049340 2.897161 2.119645 2.715248 3.899929 10 H 3.877869 3.565003 2.390231 3.402514 4.834283 11 H 3.337214 3.576567 2.402473 2.769256 3.999664 12 C 2.715996 2.122351 2.899502 3.052320 3.440895 13 H 3.401742 2.390809 3.566700 3.879123 4.159983 14 H 2.767143 2.405410 3.575315 3.336617 3.148246 15 H 2.167164 1.101196 2.656789 2.754707 3.114182 16 H 2.759206 2.664278 1.101266 2.166340 3.845092 6 7 8 9 10 6 H 0.000000 7 H 2.480604 0.000000 8 H 4.285044 4.989789 0.000000 9 C 3.444373 2.573679 3.678487 0.000000 10 H 4.164194 2.598171 4.373397 1.100343 0.000000 11 H 3.155722 2.544973 4.348349 1.099617 1.858136 12 C 3.905690 3.678952 2.577139 1.382880 2.154534 13 H 4.837936 4.374550 2.598249 2.154399 2.481261 14 H 4.002002 4.344163 2.552228 2.154503 3.101378 15 H 3.841145 3.712213 1.853547 2.907939 3.237649 16 H 3.110850 1.852639 3.719514 2.378055 2.324601 11 12 13 14 15 11 H 0.000000 12 C 2.155491 0.000000 13 H 3.101826 1.100061 0.000000 14 H 2.483994 1.099432 1.860197 0.000000 15 H 3.793783 2.367970 2.313889 3.042713 0.000000 16 H 3.049796 2.925129 3.254624 3.807230 2.079036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252156 0.706577 -0.288220 2 6 0 -0.376126 1.412446 0.514156 3 6 0 -0.391927 -1.408944 0.511680 4 6 0 -1.261399 -0.691173 -0.287599 5 1 0 -1.836119 1.233486 -1.059479 6 1 0 -1.856403 -1.210748 -1.055541 7 1 0 -0.283356 -2.493376 0.370567 8 1 0 -0.255895 2.496330 0.378874 9 6 0 1.453603 -0.699133 -0.251916 10 1 0 1.993018 -1.251401 0.532167 11 1 0 1.296191 -1.250224 -1.190360 12 6 0 1.463519 0.683711 -0.253322 13 1 0 2.007635 1.229817 0.531433 14 1 0 1.309306 1.233735 -1.192706 15 1 0 -0.081959 1.035184 1.506009 16 1 0 -0.105501 -1.043714 1.510357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3858736 3.8472858 2.4539628 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1926863516 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111676000213 A.U. after 13 cycles Convg = 0.8374D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567030 0.000108829 -0.000111681 2 6 -0.000175085 -0.000486665 -0.000055828 3 6 -0.000585778 0.000369328 -0.000727547 4 6 0.000099071 0.000074286 0.000187690 5 1 0.000172008 -0.000208513 -0.000073108 6 1 0.000090236 0.000246138 0.000294704 7 1 -0.000038576 -0.000036078 -0.000026638 8 1 -0.000094768 0.000087653 -0.000039093 9 6 0.000346502 -0.000188848 -0.000091593 10 1 -0.000066095 -0.000005427 -0.000011017 11 1 -0.000014290 -0.000091494 -0.000044003 12 6 -0.000489229 0.000770726 -0.000308800 13 1 0.000021103 -0.000192679 0.000205112 14 1 0.000169737 -0.000114692 -0.000004057 15 1 -0.000069063 -0.000419903 0.000003622 16 1 0.000067197 0.000087337 0.000802238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802238 RMS 0.000288599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001760625 RMS 0.000406811 Search for a saddle point. Step number 27 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 22 23 24 25 26 27 Eigenvalues --- -0.52751 0.00263 0.00806 0.01213 0.01502 Eigenvalues --- 0.01884 0.01987 0.02295 0.02811 0.03188 Eigenvalues --- 0.03578 0.04592 0.05116 0.05188 0.06375 Eigenvalues --- 0.07070 0.07604 0.08561 0.09420 0.10265 Eigenvalues --- 0.10907 0.11439 0.12601 0.15320 0.18039 Eigenvalues --- 0.24667 0.29653 0.31034 0.31522 0.32010 Eigenvalues --- 0.33051 0.33124 0.34041 0.36539 0.38812 Eigenvalues --- 0.40486 0.41387 0.50203 0.58442 0.60052 Eigenvalues --- 0.75513 1.580341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 D2 R1 1 0.46513 0.39913 -0.25434 0.21966 -0.21215 R13 D6 D11 A13 R6 1 -0.19573 -0.18605 -0.17547 -0.16812 -0.16127 RFO step: Lambda0=6.058673206D-07 Lambda=-2.95730502D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606458 RMS(Int)= 0.00002333 Iteration 2 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00016 0.00000 -0.00051 -0.00051 2.61079 R2 2.64142 0.00100 0.00000 0.00056 0.00056 2.64198 R3 2.08169 0.00003 0.00000 0.00017 0.00017 2.08186 R4 2.07660 -0.00012 0.00000 -0.00008 -0.00008 2.07652 R5 2.08096 -0.00030 0.00000 -0.00018 -0.00018 2.08077 R6 2.61167 0.00007 0.00000 -0.00176 -0.00176 2.60991 R7 2.07672 -0.00003 0.00000 -0.00012 -0.00012 2.07660 R8 4.00555 0.00004 0.00000 0.00656 0.00655 4.01210 R9 2.08109 -0.00017 0.00000 -0.00053 -0.00053 2.08056 R10 2.08189 0.00000 0.00000 0.00010 0.00010 2.08200 R11 2.07935 -0.00004 0.00000 -0.00034 -0.00034 2.07901 R12 2.07797 -0.00003 0.00000 -0.00003 -0.00003 2.07794 R13 2.61326 -0.00053 0.00000 -0.00143 -0.00143 2.61183 R14 4.49387 -0.00035 0.00000 -0.00744 -0.00744 4.48643 R15 2.07881 0.00002 0.00000 0.00037 0.00037 2.07918 R16 2.07763 0.00000 0.00000 0.00029 0.00029 2.07792 A1 2.11150 0.00176 0.00000 0.00081 0.00081 2.11231 A2 2.09240 -0.00113 0.00000 -0.00072 -0.00072 2.09169 A3 2.06589 -0.00060 0.00000 -0.00003 -0.00003 2.06586 A4 2.09638 -0.00024 0.00000 -0.00093 -0.00094 2.09544 A5 2.11455 0.00031 0.00000 -0.00132 -0.00133 2.11322 A6 2.00377 -0.00012 0.00000 -0.00031 -0.00032 2.00345 A7 2.09484 -0.00011 0.00000 0.00041 0.00041 2.09525 A8 1.73706 -0.00008 0.00000 -0.00399 -0.00398 1.73308 A9 2.11279 0.00044 0.00000 0.00403 0.00400 2.11679 A10 1.77029 -0.00004 0.00000 0.00158 0.00158 1.77187 A11 2.00205 -0.00020 0.00000 -0.00056 -0.00058 2.00147 A12 2.11232 0.00164 0.00000 0.00066 0.00066 2.11298 A13 2.06561 -0.00050 0.00000 0.00306 0.00306 2.06867 A14 2.09206 -0.00112 0.00000 -0.00337 -0.00337 2.08869 A15 1.57284 0.00009 0.00000 -0.00040 -0.00040 1.57244 A16 1.58578 0.00003 0.00000 -0.00125 -0.00124 1.58454 A17 1.91928 -0.00019 0.00000 -0.00256 -0.00257 1.91671 A18 2.01172 0.00001 0.00000 0.00082 0.00082 2.01254 A19 2.09336 0.00007 0.00000 0.00193 0.00193 2.09529 A20 1.28764 -0.00003 0.00000 0.00201 0.00201 1.28965 A21 2.09591 -0.00005 0.00000 -0.00087 -0.00088 2.09503 A22 2.05552 -0.00001 0.00000 0.00032 0.00030 2.05582 A23 1.72172 -0.00002 0.00000 -0.00504 -0.00504 1.71668 A24 2.09352 0.00016 0.00000 0.00087 0.00087 2.09439 A25 2.09454 0.00013 0.00000 0.00085 0.00085 2.09539 A26 2.01590 -0.00029 0.00000 -0.00336 -0.00336 2.01254 D1 2.95564 0.00007 0.00000 -0.00414 -0.00414 2.95150 D2 -0.59521 -0.00012 0.00000 -0.01154 -0.01154 -0.60675 D3 -0.00800 -0.00006 0.00000 -0.00454 -0.00454 -0.01254 D4 2.72434 -0.00024 0.00000 -0.01194 -0.01194 2.71240 D5 -0.00395 -0.00010 0.00000 0.00682 0.00683 0.00288 D6 -2.97144 -0.00007 0.00000 0.00484 0.00483 -2.96660 D7 2.96232 -0.00003 0.00000 0.00715 0.00715 2.96948 D8 -0.00516 -0.00001 0.00000 0.00516 0.00516 0.00000 D9 -2.94848 -0.00005 0.00000 -0.00456 -0.00456 -2.95304 D10 0.01640 -0.00001 0.00000 -0.00191 -0.00191 0.01449 D11 -1.04236 -0.00020 0.00000 -0.00516 -0.00515 -1.04751 D12 1.92252 -0.00016 0.00000 -0.00250 -0.00250 1.92002 D13 0.61679 -0.00035 0.00000 -0.01507 -0.01508 0.60171 D14 -2.70152 -0.00031 0.00000 -0.01242 -0.01243 -2.71395 D15 3.03732 0.00012 0.00000 0.00963 0.00964 3.04696 D16 -1.23405 0.00013 0.00000 0.01044 0.01044 -1.22361 D17 0.90584 0.00004 0.00000 0.00830 0.00830 0.91415 D18 -1.09081 -0.00004 0.00000 0.00920 0.00919 -1.08161 D19 0.92100 -0.00003 0.00000 0.01000 0.00999 0.93100 D20 3.06090 -0.00012 0.00000 0.00786 0.00786 3.06876 D21 1.78038 0.00011 0.00000 -0.00254 -0.00255 1.77783 D22 -1.79686 0.00004 0.00000 -0.00763 -0.00763 -1.80449 D23 -0.00381 0.00009 0.00000 -0.00128 -0.00128 -0.00508 D24 2.70215 0.00002 0.00000 -0.00637 -0.00636 2.69578 D25 -2.70105 -0.00001 0.00000 -0.00630 -0.00630 -2.70735 D26 0.00490 -0.00008 0.00000 -0.01138 -0.01138 -0.00648 D27 1.32614 0.00005 0.00000 -0.00174 -0.00174 1.32440 D28 -2.25110 -0.00002 0.00000 -0.00682 -0.00682 -2.25792 Item Value Threshold Converged? Maximum Force 0.001761 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.016841 0.001800 NO RMS Displacement 0.006080 0.001200 NO Predicted change in Energy=-1.451559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151136 1.252946 -0.281203 2 6 0 1.500484 0.956344 -0.276010 3 6 0 0.597435 3.630069 -0.211244 4 6 0 -0.295722 2.577255 -0.247433 5 1 0 -0.587774 0.447556 -0.143204 6 1 0 -1.368769 2.766473 -0.084308 7 1 0 0.239322 4.648694 -0.007013 8 1 0 1.835927 -0.078769 -0.122757 9 6 0 1.604286 3.163690 1.598824 10 1 0 2.306889 3.991930 1.423524 11 1 0 0.708441 3.422544 2.181558 12 6 0 2.052214 1.856668 1.562564 13 1 0 3.111221 1.643668 1.353522 14 1 0 1.516940 1.075336 2.121219 15 1 0 2.227273 1.606196 -0.787759 16 1 0 1.562746 3.579244 -0.738275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381572 0.000000 3 C 2.419667 2.822853 0.000000 4 C 1.398076 2.419613 1.381107 0.000000 5 H 1.101674 2.153445 3.396725 2.152156 0.000000 6 H 2.153983 3.397930 2.151248 1.101745 2.447611 7 H 3.407941 3.911054 1.098887 2.152890 4.283947 8 H 2.153390 1.098847 3.911160 3.407922 2.480274 9 C 3.049112 2.897957 2.123112 2.713411 3.900919 10 H 3.880128 3.571202 2.392831 3.401027 4.836972 11 H 3.329104 3.570591 2.404348 2.760952 3.991898 12 C 2.716256 2.120222 2.899608 3.050924 3.444528 13 H 3.403981 2.392125 3.565586 3.878389 4.165745 14 H 2.769223 2.400237 3.579460 3.339463 3.154606 15 H 2.166040 1.101098 2.661729 2.756884 3.111654 16 H 2.759206 2.664052 1.100986 2.167674 3.845298 6 7 8 9 10 6 H 0.000000 7 H 2.476830 0.000000 8 H 4.285668 4.991137 0.000000 9 C 3.439442 2.578193 3.678456 0.000000 10 H 4.157614 2.598579 4.379883 1.100165 0.000000 11 H 3.143148 2.552128 4.340540 1.099601 1.858454 12 C 3.904235 3.680430 2.575461 1.382122 2.154886 13 H 4.837184 4.373676 2.602415 2.154412 2.483180 14 H 4.006445 4.350927 2.543450 2.154471 3.101179 15 H 3.843514 3.717299 1.853237 2.917135 3.253895 16 H 3.111599 1.852004 3.719482 2.374119 2.323238 11 12 13 14 15 11 H 0.000000 12 C 2.154263 0.000000 13 H 3.102160 1.100256 0.000000 14 H 2.483284 1.099587 1.858518 0.000000 15 H 3.797738 2.370105 2.316862 3.041141 0.000000 16 H 3.046279 2.915597 3.243431 3.801099 2.082537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250651 0.709042 -0.288206 2 6 0 -0.372262 1.414747 0.511264 3 6 0 -0.396931 -1.407997 0.514350 4 6 0 -1.261410 -0.688992 -0.287626 5 1 0 -1.836454 1.236636 -1.057730 6 1 0 -1.854432 -1.210908 -1.055591 7 1 0 -0.292393 -2.493165 0.376379 8 1 0 -0.249687 2.497788 0.371754 9 6 0 1.451775 -0.702657 -0.255316 10 1 0 1.991440 -1.262240 0.523138 11 1 0 1.285370 -1.247388 -1.195900 12 6 0 1.465165 0.679387 -0.249296 13 1 0 2.011848 1.220817 0.537186 14 1 0 1.315548 1.235692 -1.185902 15 1 0 -0.084804 1.042032 1.506689 16 1 0 -0.100547 -1.040444 1.508951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841322 3.8491291 2.4537039 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1954503398 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111662100947 A.U. after 11 cycles Convg = 0.7540D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054227 0.000024756 0.000194855 2 6 -0.000282281 -0.000578410 -0.000938833 3 6 -0.000231496 0.000805793 -0.000467784 4 6 0.000033599 0.000121726 -0.000351539 5 1 0.000152066 -0.000119412 0.000156961 6 1 0.000017791 -0.000159074 0.000170157 7 1 -0.000051279 -0.000001237 0.000027829 8 1 -0.000011541 0.000009034 -0.000016830 9 6 0.000211757 -0.000145838 0.000276370 10 1 -0.000081397 -0.000002974 -0.000136010 11 1 0.000031724 0.000051980 0.000004809 12 6 0.000095665 0.000285815 0.000347341 13 1 -0.000038017 -0.000046646 0.000023907 14 1 -0.000015074 -0.000029952 -0.000011789 15 1 0.000139517 -0.000196197 0.000337426 16 1 -0.000025259 -0.000019363 0.000383129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938833 RMS 0.000259279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001753378 RMS 0.000436548 Search for a saddle point. Step number 28 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 22 23 24 25 26 27 28 Eigenvalues --- -0.51909 0.00328 0.01089 0.01244 0.01446 Eigenvalues --- 0.01851 0.01984 0.02309 0.02821 0.03115 Eigenvalues --- 0.03587 0.04508 0.05082 0.05209 0.06346 Eigenvalues --- 0.07083 0.07712 0.08589 0.09508 0.10329 Eigenvalues --- 0.10864 0.11416 0.12531 0.15389 0.18045 Eigenvalues --- 0.24754 0.29725 0.31038 0.31522 0.32011 Eigenvalues --- 0.33054 0.33146 0.34065 0.36533 0.38813 Eigenvalues --- 0.40488 0.41371 0.50295 0.58873 0.60239 Eigenvalues --- 0.75734 1.574161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D2 1 0.46271 0.39419 -0.25263 -0.22121 0.20170 R13 D11 D6 R6 A13 1 -0.19782 -0.18588 -0.18306 -0.16200 -0.16134 RFO step: Lambda0=6.916768080D-06 Lambda=-1.75136186D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421547 RMS(Int)= 0.00001242 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00001 0.00000 -0.00028 -0.00028 2.61051 R2 2.64198 0.00084 0.00000 -0.00049 -0.00049 2.64149 R3 2.08186 0.00000 0.00000 0.00023 0.00023 2.08209 R4 2.07652 -0.00001 0.00000 0.00010 0.00010 2.07662 R5 2.08077 -0.00018 0.00000 -0.00051 -0.00051 2.08027 R6 2.60991 0.00063 0.00000 0.00186 0.00186 2.61178 R7 2.07660 0.00002 0.00000 -0.00012 -0.00012 2.07648 R8 4.01210 0.00056 0.00000 -0.01119 -0.01119 4.00091 R9 2.08056 -0.00014 0.00000 -0.00022 -0.00021 2.08035 R10 2.08200 -0.00002 0.00000 -0.00013 -0.00013 2.08187 R11 2.07901 -0.00003 0.00000 0.00004 0.00004 2.07905 R12 2.07794 -0.00001 0.00000 0.00017 0.00017 2.07811 R13 2.61183 -0.00019 0.00000 0.00131 0.00131 2.61314 R14 4.48643 -0.00008 0.00000 -0.01253 -0.01253 4.47391 R15 2.07918 -0.00003 0.00000 -0.00016 -0.00016 2.07902 R16 2.07792 0.00002 0.00000 0.00012 0.00012 2.07804 A1 2.11231 0.00159 0.00000 0.00237 0.00237 2.11469 A2 2.09169 -0.00095 0.00000 -0.00176 -0.00176 2.08992 A3 2.06586 -0.00059 0.00000 -0.00035 -0.00035 2.06551 A4 2.09544 -0.00019 0.00000 -0.00080 -0.00081 2.09463 A5 2.11322 0.00048 0.00000 0.00314 0.00314 2.11636 A6 2.00345 -0.00019 0.00000 -0.00042 -0.00043 2.00302 A7 2.09525 -0.00014 0.00000 0.00021 0.00021 2.09546 A8 1.73308 0.00098 0.00000 -0.00046 -0.00046 1.73262 A9 2.11679 0.00002 0.00000 -0.00183 -0.00183 2.11496 A10 1.77187 -0.00068 0.00000 0.00120 0.00120 1.77307 A11 2.00147 0.00010 0.00000 0.00184 0.00184 2.00332 A12 2.11298 0.00175 0.00000 0.00085 0.00085 2.11383 A13 2.06867 -0.00094 0.00000 -0.00160 -0.00160 2.06707 A14 2.08869 -0.00078 0.00000 0.00101 0.00101 2.08970 A15 1.57244 -0.00021 0.00000 -0.00189 -0.00189 1.57054 A16 1.58454 -0.00010 0.00000 0.00689 0.00689 1.59143 A17 1.91671 0.00040 0.00000 0.00186 0.00186 1.91857 A18 2.01254 -0.00001 0.00000 -0.00166 -0.00167 2.01087 A19 2.09529 0.00000 0.00000 -0.00018 -0.00018 2.09511 A20 1.28965 -0.00019 0.00000 -0.00150 -0.00150 1.28816 A21 2.09503 -0.00004 0.00000 -0.00115 -0.00117 2.09387 A22 2.05582 -0.00013 0.00000 0.00832 0.00832 2.06414 A23 1.71668 0.00039 0.00000 -0.00030 -0.00030 1.71638 A24 2.09439 0.00007 0.00000 0.00026 0.00026 2.09464 A25 2.09539 -0.00001 0.00000 -0.00032 -0.00032 2.09507 A26 2.01254 -0.00005 0.00000 -0.00006 -0.00006 2.01248 D1 2.95150 0.00012 0.00000 -0.00099 -0.00099 2.95051 D2 -0.60675 0.00034 0.00000 0.00427 0.00427 -0.60248 D3 -0.01254 -0.00016 0.00000 -0.00268 -0.00268 -0.01522 D4 2.71240 0.00007 0.00000 0.00258 0.00258 2.71498 D5 0.00288 -0.00030 0.00000 0.00153 0.00153 0.00441 D6 -2.96660 -0.00044 0.00000 -0.00035 -0.00035 -2.96695 D7 2.96948 -0.00006 0.00000 0.00305 0.00305 2.97252 D8 0.00000 -0.00020 0.00000 0.00117 0.00117 0.00117 D9 -2.95304 -0.00035 0.00000 -0.00323 -0.00323 -2.95627 D10 0.01449 -0.00022 0.00000 -0.00158 -0.00158 0.01291 D11 -1.04751 -0.00057 0.00000 -0.00199 -0.00200 -1.04951 D12 1.92002 -0.00044 0.00000 -0.00035 -0.00035 1.91967 D13 0.60171 -0.00029 0.00000 -0.00428 -0.00428 0.59743 D14 -2.71395 -0.00016 0.00000 -0.00263 -0.00263 -2.71657 D15 3.04696 0.00001 0.00000 0.00052 0.00052 3.04748 D16 -1.22361 0.00000 0.00000 -0.00112 -0.00113 -1.22474 D17 0.91415 0.00000 0.00000 0.00109 0.00110 0.91524 D18 -1.08161 -0.00002 0.00000 0.00097 0.00097 -1.08064 D19 0.93100 -0.00004 0.00000 -0.00066 -0.00067 0.93033 D20 3.06876 -0.00003 0.00000 0.00155 0.00155 3.07031 D21 1.77783 -0.00002 0.00000 -0.00750 -0.00750 1.77033 D22 -1.80449 -0.00001 0.00000 -0.00783 -0.00783 -1.81232 D23 -0.00508 -0.00004 0.00000 -0.00628 -0.00628 -0.01136 D24 2.69578 -0.00002 0.00000 -0.00660 -0.00660 2.68918 D25 -2.70735 0.00010 0.00000 0.00187 0.00187 -2.70548 D26 -0.00648 0.00011 0.00000 0.00154 0.00154 -0.00494 D27 1.32440 -0.00003 0.00000 -0.00818 -0.00817 1.31623 D28 -2.25792 -0.00002 0.00000 -0.00850 -0.00850 -2.26642 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.011534 0.001800 NO RMS Displacement 0.004216 0.001200 NO Predicted change in Energy=-5.302370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151498 1.253279 -0.282617 2 6 0 1.499859 0.952896 -0.277470 3 6 0 0.598654 3.631366 -0.209015 4 6 0 -0.294706 2.577466 -0.246201 5 1 0 -0.588430 0.448056 -0.148164 6 1 0 -1.368030 2.765054 -0.083479 7 1 0 0.240092 4.649964 -0.005781 8 1 0 1.831515 -0.083657 -0.125344 9 6 0 1.601197 3.165180 1.596554 10 1 0 2.302505 3.994479 1.420947 11 1 0 0.708820 3.422979 2.185215 12 6 0 2.051811 1.858313 1.561540 13 1 0 3.109971 1.646604 1.347418 14 1 0 1.521074 1.077738 2.125676 15 1 0 2.231547 1.601685 -0.782971 16 1 0 1.564672 3.578442 -0.734302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.420880 2.826845 0.000000 4 C 1.397817 2.420881 1.382093 0.000000 5 H 1.101797 2.152332 3.397990 2.151807 0.000000 6 H 2.152692 3.397989 2.152696 1.101677 2.445494 7 H 3.409099 3.915245 1.098824 2.153848 4.285179 8 H 2.152810 1.098900 3.915142 3.408371 2.477776 9 C 3.047666 2.901109 2.117192 2.708431 3.901445 10 H 3.878548 3.574925 2.385736 3.396000 4.837017 11 H 3.332926 3.576572 2.405805 2.762922 3.997209 12 C 2.716278 2.122826 2.896593 3.048155 3.447141 13 H 3.400629 2.390388 3.559281 3.872719 4.165508 14 H 2.776045 2.406480 3.580874 3.342460 3.164942 15 H 2.167567 1.100830 2.667465 2.760838 3.112252 16 H 2.758163 2.665780 1.100872 2.167368 3.844311 6 7 8 9 10 6 H 0.000000 7 H 2.478907 0.000000 8 H 4.284156 4.995407 0.000000 9 C 3.434956 2.573843 3.684145 0.000000 10 H 4.153025 2.592058 4.386803 1.100186 0.000000 11 H 3.145337 2.554537 4.346910 1.099690 1.857566 12 C 3.901741 3.678606 2.581735 1.382816 2.155417 13 H 4.832276 4.368928 2.607160 2.155120 2.483934 14 H 4.009280 4.352565 2.551922 2.154949 3.100751 15 H 3.847034 3.723161 1.852802 2.916161 3.253883 16 H 3.112220 1.852949 3.721962 2.367490 2.315726 11 12 13 14 15 11 H 0.000000 12 C 2.154246 0.000000 13 H 3.102087 1.100169 0.000000 14 H 2.482631 1.099649 1.858464 0.000000 15 H 3.800781 2.365353 2.304822 3.039658 0.000000 16 H 3.046347 2.909818 3.233188 3.799328 2.086782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266521 -0.680805 -0.287509 2 6 0 0.405523 -1.409883 0.509649 3 6 0 0.362500 1.416630 0.515095 4 6 0 1.243934 0.716830 -0.287110 5 1 0 1.867116 -1.194058 -1.055502 6 1 0 1.826142 1.251093 -1.054762 7 1 0 0.234870 2.499444 0.378574 8 1 0 0.310795 -2.495373 0.367107 9 6 0 -1.463946 0.672623 -0.255002 10 1 0 -2.015165 1.220738 0.523545 11 1 0 -1.315806 1.219772 -1.197340 12 6 0 -1.449333 -0.710105 -0.249436 13 1 0 -1.980150 -1.262896 0.539885 14 1 0 -1.294329 -1.262747 -1.187407 15 1 0 0.102291 -1.047141 1.503779 16 1 0 0.073033 1.039432 1.507995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789143 3.8550778 2.4537742 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1966910056 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111664118429 A.U. after 16 cycles Convg = 0.3109D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192018 0.000154371 0.000085736 2 6 0.000010070 -0.000208682 -0.000135240 3 6 -0.000508781 -0.000305279 0.000066510 4 6 0.000347546 0.000322902 -0.000612935 5 1 0.000104241 -0.000080575 0.000185431 6 1 0.000024024 0.000035641 0.000158362 7 1 -0.000050828 -0.000019972 -0.000018271 8 1 0.000016003 0.000069953 0.000037813 9 6 0.000297668 -0.000234467 0.000447830 10 1 0.000123445 -0.000007624 -0.000043412 11 1 -0.000064007 -0.000003185 -0.000095568 12 6 -0.000031781 0.000232430 0.000111414 13 1 0.000049203 0.000020279 0.000203107 14 1 -0.000054272 -0.000000154 -0.000267384 15 1 -0.000017306 -0.000124362 -0.000092610 16 1 -0.000053206 0.000148723 -0.000030783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612935 RMS 0.000192924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000597611 RMS 0.000165935 Search for a saddle point. Step number 29 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 22 23 24 25 26 27 28 29 Eigenvalues --- -0.50469 -0.00104 0.01000 0.01219 0.01598 Eigenvalues --- 0.01746 0.02146 0.02339 0.02800 0.03104 Eigenvalues --- 0.03775 0.04467 0.05061 0.05549 0.06311 Eigenvalues --- 0.07099 0.08083 0.08844 0.09561 0.10446 Eigenvalues --- 0.10820 0.11470 0.12592 0.15459 0.18104 Eigenvalues --- 0.24781 0.29687 0.31043 0.31529 0.32010 Eigenvalues --- 0.33055 0.33150 0.34086 0.36422 0.38817 Eigenvalues --- 0.40489 0.41349 0.50376 0.59238 0.60434 Eigenvalues --- 0.76000 1.559191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D2 1 0.44987 0.39677 -0.25088 -0.22896 0.21029 R13 D6 D11 D13 R6 1 -0.19904 -0.19610 -0.18593 -0.16838 -0.16187 RFO step: Lambda0=5.362490939D-07 Lambda=-1.04671342D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.05458886 RMS(Int)= 0.00142170 Iteration 2 RMS(Cart)= 0.00249252 RMS(Int)= 0.00018198 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00018197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00007 0.00000 0.00253 0.00253 2.61304 R2 2.64149 0.00015 0.00000 0.00194 0.00194 2.64344 R3 2.08209 0.00001 0.00000 -0.00137 -0.00137 2.08073 R4 2.07662 -0.00006 0.00000 0.00107 0.00107 2.07769 R5 2.08027 -0.00004 0.00000 0.00250 0.00250 2.08276 R6 2.61178 -0.00031 0.00000 -0.00018 -0.00018 2.61160 R7 2.07648 -0.00001 0.00000 -0.00073 -0.00073 2.07574 R8 4.00091 0.00029 0.00000 0.05613 0.05605 4.05696 R9 2.08035 0.00000 0.00000 -0.00093 -0.00056 2.07979 R10 2.08187 0.00001 0.00000 0.00065 0.00065 2.08252 R11 2.07905 0.00008 0.00000 -0.00293 -0.00293 2.07612 R12 2.07811 0.00000 0.00000 -0.00086 -0.00086 2.07725 R13 2.61314 -0.00025 0.00000 -0.00170 -0.00170 2.61144 R14 4.47391 0.00013 0.00000 0.03196 0.03186 4.50577 R15 2.07902 0.00000 0.00000 0.00046 0.00046 2.07948 R16 2.07804 -0.00011 0.00000 0.00195 0.00195 2.07998 A1 2.11469 0.00043 0.00000 -0.00465 -0.00465 2.11004 A2 2.08992 -0.00031 0.00000 0.00962 0.00962 2.09954 A3 2.06551 -0.00011 0.00000 -0.00486 -0.00486 2.06065 A4 2.09463 0.00001 0.00000 -0.00011 -0.00013 2.09451 A5 2.11636 0.00002 0.00000 -0.00149 -0.00151 2.11485 A6 2.00302 -0.00006 0.00000 -0.00231 -0.00233 2.00069 A7 2.09546 -0.00013 0.00000 0.00375 0.00376 2.09922 A8 1.73262 0.00011 0.00000 0.01125 0.01133 1.74395 A9 2.11496 0.00024 0.00000 -0.00875 -0.00862 2.10634 A10 1.77307 -0.00007 0.00000 -0.00734 -0.00736 1.76571 A11 2.00332 -0.00009 0.00000 0.00653 0.00643 2.00974 A12 2.11383 0.00060 0.00000 0.00135 0.00130 2.11513 A13 2.06707 -0.00023 0.00000 -0.00044 -0.00050 2.06657 A14 2.08970 -0.00040 0.00000 0.00207 0.00201 2.09171 A15 1.57054 0.00010 0.00000 -0.00738 -0.00774 1.56280 A16 1.59143 -0.00014 0.00000 -0.04663 -0.04613 1.54530 A17 1.91857 0.00004 0.00000 0.01428 0.01425 1.93282 A18 2.01087 0.00006 0.00000 0.00370 0.00321 2.01408 A19 2.09511 -0.00011 0.00000 0.00415 0.00405 2.09916 A20 1.28816 0.00003 0.00000 -0.03435 -0.03392 1.25424 A21 2.09387 0.00005 0.00000 0.00851 0.00828 2.10215 A22 2.06414 -0.00016 0.00000 -0.05817 -0.05864 2.00550 A23 1.71638 0.00009 0.00000 0.04833 0.04850 1.76488 A24 2.09464 -0.00005 0.00000 -0.00081 -0.00083 2.09382 A25 2.09507 0.00008 0.00000 -0.00426 -0.00428 2.09080 A26 2.01248 -0.00003 0.00000 0.00139 0.00137 2.01385 D1 2.95051 -0.00005 0.00000 0.02787 0.02787 2.97838 D2 -0.60248 -0.00011 0.00000 0.01626 0.01626 -0.58622 D3 -0.01522 -0.00006 0.00000 0.02757 0.02757 0.01235 D4 2.71498 -0.00013 0.00000 0.01596 0.01596 2.73094 D5 0.00441 -0.00035 0.00000 0.02215 0.02214 0.02655 D6 -2.96695 -0.00014 0.00000 0.00190 0.00190 -2.96505 D7 2.97252 -0.00036 0.00000 0.02386 0.02386 2.99638 D8 0.00117 -0.00014 0.00000 0.00361 0.00362 0.00479 D9 -2.95627 0.00005 0.00000 0.02070 0.02068 -2.93558 D10 0.01291 -0.00015 0.00000 0.04097 0.04097 0.05388 D11 -1.04951 -0.00001 0.00000 0.02073 0.02080 -1.02871 D12 1.91967 -0.00021 0.00000 0.04100 0.04108 1.96075 D13 0.59743 0.00003 0.00000 0.01481 0.01474 0.61218 D14 -2.71657 -0.00017 0.00000 0.03508 0.03503 -2.68155 D15 3.04748 0.00006 0.00000 -0.08659 -0.08685 2.96063 D16 -1.22474 0.00011 0.00000 -0.08349 -0.08334 -1.30808 D17 0.91524 0.00012 0.00000 -0.09119 -0.09117 0.82408 D18 -1.08064 -0.00007 0.00000 -0.08101 -0.08128 -1.16192 D19 0.93033 -0.00001 0.00000 -0.07791 -0.07777 0.85256 D20 3.07031 -0.00001 0.00000 -0.08562 -0.08560 2.98472 D21 1.77033 0.00015 0.00000 0.07207 0.07164 1.84197 D22 -1.81232 0.00017 0.00000 0.06291 0.06248 -1.74984 D23 -0.01136 0.00005 0.00000 0.06974 0.06976 0.05840 D24 2.68918 0.00007 0.00000 0.06057 0.06060 2.74978 D25 -2.70548 0.00003 0.00000 0.02727 0.02722 -2.67827 D26 -0.00494 0.00005 0.00000 0.01811 0.01805 0.01311 D27 1.31623 0.00014 0.00000 0.05713 0.05759 1.37382 D28 -2.26642 0.00016 0.00000 0.04797 0.04843 -2.21799 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.142433 0.001800 NO RMS Displacement 0.054679 0.001200 NO Predicted change in Energy=-6.554570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158796 1.248380 -0.294314 2 6 0 1.514112 0.974943 -0.274857 3 6 0 0.565921 3.634854 -0.205518 4 6 0 -0.308969 2.565754 -0.244365 5 1 0 -0.573801 0.433946 -0.183127 6 1 0 -1.387356 2.733729 -0.091669 7 1 0 0.197975 4.643394 0.026914 8 1 0 1.864468 -0.060817 -0.159621 9 6 0 1.647090 3.163039 1.588204 10 1 0 2.372968 3.951856 1.347659 11 1 0 0.771759 3.488664 2.167927 12 6 0 2.035046 1.836701 1.591273 13 1 0 3.086817 1.571231 1.406302 14 1 0 1.456617 1.099021 2.168111 15 1 0 2.240246 1.655470 -0.748514 16 1 0 1.520358 3.599679 -0.752398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382761 0.000000 3 C 2.422580 2.824713 0.000000 4 C 1.398846 2.419759 1.381998 0.000000 5 H 1.101074 2.158813 3.397835 2.149068 0.000000 6 H 2.153581 3.397853 2.154131 1.102021 2.441156 7 H 3.410402 3.909068 1.098436 2.155731 4.284765 8 H 2.154404 1.099467 3.917438 3.410261 2.488071 9 C 3.069985 2.876881 2.146852 2.746129 3.939279 10 H 3.861012 3.497457 2.403803 3.413006 4.837608 11 H 3.384852 3.582886 2.386835 2.799801 4.082805 12 C 2.724311 2.120481 2.936008 3.065206 3.452869 13 H 3.401417 2.378078 3.634752 3.904502 4.149678 14 H 2.787504 2.446792 3.585792 3.329961 3.176986 15 H 2.168975 1.102151 2.648805 2.753412 3.119397 16 H 2.755412 2.667831 1.100575 2.161836 3.838156 6 7 8 9 10 6 H 0.000000 7 H 2.484785 0.000000 8 H 4.288177 4.994156 0.000000 9 C 3.494873 2.594034 3.673607 0.000000 10 H 4.206606 2.636890 4.316481 1.098633 0.000000 11 H 3.215195 2.499313 4.382957 1.099233 1.857756 12 C 3.917880 3.701294 2.587528 1.381916 2.155788 13 H 4.859377 4.436925 2.570960 2.154009 2.486040 14 H 3.983347 4.327989 2.632470 2.152381 3.106689 15 H 3.841039 3.701331 1.853009 2.843387 3.112065 16 H 3.105034 1.856170 3.724114 2.384352 2.293733 11 12 13 14 15 11 H 0.000000 12 C 2.158103 0.000000 13 H 3.100987 1.100414 0.000000 14 H 2.485846 1.100679 1.860347 0.000000 15 H 3.744687 2.355749 2.316681 3.070897 0.000000 16 H 3.016790 2.977547 3.350877 3.845351 2.073210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193653 0.815539 -0.272150 2 6 0 -0.243527 1.423709 0.527487 3 6 0 -0.529884 -1.386200 0.489853 4 6 0 -1.323473 -0.576973 -0.300898 5 1 0 -1.749307 1.403177 -1.019341 6 1 0 -1.970843 -1.027364 -1.070645 7 1 0 -0.503450 -2.471230 0.320817 8 1 0 -0.048229 2.501005 0.426896 9 6 0 1.411778 -0.807365 -0.219989 10 1 0 1.870758 -1.361091 0.610505 11 1 0 1.222840 -1.393843 -1.130296 12 6 0 1.519446 0.568887 -0.283466 13 1 0 2.112934 1.109100 0.469431 14 1 0 1.403038 1.082574 -1.249939 15 1 0 0.042016 0.994084 1.501460 16 1 0 -0.223876 -1.061998 1.496092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3915368 3.8049030 2.4343546 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0183308299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111908523015 A.U. after 16 cycles Convg = 0.3429D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004070397 -0.000466024 0.000591887 2 6 -0.003718936 -0.001937790 -0.003094736 3 6 -0.003599400 -0.002810982 -0.002724205 4 6 0.001560124 0.004609772 -0.000643845 5 1 0.000635600 -0.000795655 0.000300376 6 1 0.000404368 0.000013041 0.001170204 7 1 0.000045132 -0.000109072 -0.000341386 8 1 -0.000162480 0.000595766 0.000840949 9 6 0.000307389 -0.003201599 0.001399202 10 1 0.000644066 0.000332989 0.000198621 11 1 0.000071138 -0.000370349 0.000277479 12 6 -0.000387366 0.004755237 0.002631040 13 1 -0.000230890 -0.000366038 -0.000334861 14 1 0.000206589 -0.000110467 -0.001887775 15 1 -0.000499810 -0.000679729 0.000230861 16 1 0.000654078 0.000540900 0.001386190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755237 RMS 0.001771603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005420141 RMS 0.001553580 Search for a saddle point. Step number 30 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 24 25 26 27 28 29 30 Eigenvalues --- -0.49514 0.00131 0.00887 0.01228 0.01610 Eigenvalues --- 0.01714 0.02182 0.02306 0.02684 0.03221 Eigenvalues --- 0.03730 0.04177 0.05179 0.05626 0.06287 Eigenvalues --- 0.07092 0.08253 0.08855 0.09637 0.10472 Eigenvalues --- 0.10796 0.11441 0.12505 0.15545 0.18068 Eigenvalues --- 0.24713 0.29652 0.31048 0.31534 0.32012 Eigenvalues --- 0.33056 0.33168 0.34104 0.36366 0.38818 Eigenvalues --- 0.40491 0.41357 0.50449 0.59367 0.60607 Eigenvalues --- 0.76127 1.550781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D2 1 0.43392 0.39820 -0.26471 -0.23530 0.21979 R13 D11 D6 D12 R6 1 -0.20043 -0.19316 -0.18014 -0.16169 -0.15959 RFO step: Lambda0=1.085418969D-04 Lambda=-5.84024894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03661197 RMS(Int)= 0.00066415 Iteration 2 RMS(Cart)= 0.00107655 RMS(Int)= 0.00011415 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00011415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00392 0.00000 -0.00593 -0.00593 2.60711 R2 2.64344 0.00324 0.00000 -0.00128 -0.00128 2.64216 R3 2.08073 0.00020 0.00000 0.00172 0.00172 2.08244 R4 2.07769 -0.00052 0.00000 -0.00127 -0.00127 2.07642 R5 2.08276 -0.00085 0.00000 -0.00263 -0.00263 2.08014 R6 2.61160 -0.00247 0.00000 -0.00148 -0.00148 2.61012 R7 2.07574 -0.00019 0.00000 0.00107 0.00107 2.07681 R8 4.05696 0.00183 0.00000 -0.05409 -0.05410 4.00286 R9 2.07979 -0.00008 0.00000 0.00059 0.00067 2.08045 R10 2.08252 -0.00023 0.00000 -0.00048 -0.00048 2.08203 R11 2.07612 0.00062 0.00000 0.00378 0.00378 2.07990 R12 2.07725 -0.00002 0.00000 0.00093 0.00093 2.07818 R13 2.61144 -0.00422 0.00000 0.00028 0.00028 2.61172 R14 4.50577 0.00011 0.00000 -0.03344 -0.03346 4.47232 R15 2.07948 -0.00008 0.00000 -0.00056 -0.00056 2.07892 R16 2.07998 -0.00102 0.00000 -0.00289 -0.00289 2.07709 A1 2.11004 0.00460 0.00000 0.00303 0.00303 2.11306 A2 2.09954 -0.00310 0.00000 -0.00891 -0.00891 2.09064 A3 2.06065 -0.00137 0.00000 0.00513 0.00513 2.06578 A4 2.09451 0.00000 0.00000 0.00090 0.00088 2.09539 A5 2.11485 0.00022 0.00000 -0.00035 -0.00037 2.11448 A6 2.00069 0.00001 0.00000 0.00370 0.00368 2.00437 A7 2.09922 -0.00099 0.00000 -0.00840 -0.00839 2.09082 A8 1.74395 0.00153 0.00000 -0.00532 -0.00531 1.73864 A9 2.10634 0.00193 0.00000 0.01132 0.01136 2.11770 A10 1.76571 -0.00135 0.00000 0.00497 0.00495 1.77066 A11 2.00974 -0.00069 0.00000 -0.00512 -0.00516 2.00458 A12 2.11513 0.00542 0.00000 -0.00064 -0.00068 2.11445 A13 2.06657 -0.00232 0.00000 0.00267 0.00263 2.06920 A14 2.09171 -0.00310 0.00000 -0.00431 -0.00435 2.08737 A15 1.56280 0.00065 0.00000 0.01758 0.01751 1.58031 A16 1.54530 0.00019 0.00000 0.03845 0.03856 1.58386 A17 1.93282 -0.00052 0.00000 -0.01200 -0.01195 1.92087 A18 2.01408 0.00019 0.00000 -0.00201 -0.00270 2.01138 A19 2.09916 -0.00051 0.00000 -0.00866 -0.00881 2.09035 A20 1.25424 0.00022 0.00000 0.02836 0.02841 1.28265 A21 2.10215 0.00024 0.00000 -0.00575 -0.00593 2.09622 A22 2.00550 0.00001 0.00000 0.04705 0.04703 2.05253 A23 1.76488 -0.00014 0.00000 -0.03102 -0.03101 1.73386 A24 2.09382 0.00015 0.00000 0.00197 0.00187 2.09569 A25 2.09080 0.00098 0.00000 0.00573 0.00564 2.09643 A26 2.01385 -0.00069 0.00000 0.00175 0.00165 2.01550 D1 2.97838 -0.00043 0.00000 -0.02927 -0.02926 2.94911 D2 -0.58622 0.00021 0.00000 -0.01671 -0.01669 -0.60291 D3 0.01235 -0.00119 0.00000 -0.02476 -0.02477 -0.01241 D4 2.73094 -0.00055 0.00000 -0.01219 -0.01220 2.71874 D5 0.02655 -0.00168 0.00000 -0.01887 -0.01888 0.00766 D6 -2.96505 -0.00139 0.00000 -0.00119 -0.00117 -2.96621 D7 2.99638 -0.00113 0.00000 -0.02466 -0.02469 2.97169 D8 0.00479 -0.00084 0.00000 -0.00698 -0.00697 -0.00219 D9 -2.93558 -0.00061 0.00000 -0.01490 -0.01492 -2.95051 D10 0.05388 -0.00082 0.00000 -0.03223 -0.03223 0.02165 D11 -1.02871 -0.00160 0.00000 -0.01570 -0.01569 -1.04441 D12 1.96075 -0.00181 0.00000 -0.03304 -0.03300 1.92775 D13 0.61218 -0.00119 0.00000 -0.00744 -0.00747 0.60471 D14 -2.68155 -0.00140 0.00000 -0.02478 -0.02477 -2.70632 D15 2.96063 0.00079 0.00000 0.05231 0.05205 3.01267 D16 -1.30808 0.00096 0.00000 0.04893 0.04915 -1.25893 D17 0.82408 0.00119 0.00000 0.05676 0.05678 0.88085 D18 -1.16192 -0.00019 0.00000 0.04310 0.04283 -1.11909 D19 0.85256 -0.00002 0.00000 0.03972 0.03993 0.89249 D20 2.98472 0.00021 0.00000 0.04755 0.04756 3.03227 D21 1.84197 -0.00018 0.00000 -0.04069 -0.04078 1.80119 D22 -1.74984 0.00076 0.00000 -0.01655 -0.01662 -1.76646 D23 0.05840 -0.00038 0.00000 -0.05036 -0.05034 0.00806 D24 2.74978 0.00056 0.00000 -0.02622 -0.02619 2.72360 D25 -2.67827 -0.00018 0.00000 -0.00306 -0.00315 -2.68142 D26 0.01311 0.00076 0.00000 0.02108 0.02101 0.03412 D27 1.37382 -0.00023 0.00000 -0.03506 -0.03493 1.33889 D28 -2.21799 0.00071 0.00000 -0.01092 -0.01077 -2.22876 Item Value Threshold Converged? Maximum Force 0.005420 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.098991 0.001800 NO RMS Displacement 0.036608 0.001200 NO Predicted change in Energy=-2.487140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157772 1.249369 -0.285333 2 6 0 1.506559 0.959342 -0.280429 3 6 0 0.589796 3.630006 -0.205238 4 6 0 -0.296230 2.571119 -0.243637 5 1 0 -0.576870 0.439066 -0.150887 6 1 0 -1.370334 2.754147 -0.080271 7 1 0 0.221079 4.643136 0.007874 8 1 0 1.846574 -0.074807 -0.131173 9 6 0 1.614500 3.169039 1.590412 10 1 0 2.334365 3.979562 1.400043 11 1 0 0.733298 3.454081 2.183400 12 6 0 2.040066 1.854296 1.569206 13 1 0 3.096339 1.619887 1.370206 14 1 0 1.480331 1.084496 2.118963 15 1 0 2.232161 1.616652 -0.783538 16 1 0 1.552645 3.590456 -0.737591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379626 0.000000 3 C 2.420846 2.824634 0.000000 4 C 1.398170 2.418518 1.381216 0.000000 5 H 1.101982 2.151312 3.397964 2.152443 0.000000 6 H 2.154418 3.396749 2.150547 1.101765 2.448300 7 H 3.406998 3.912278 1.099000 2.150377 4.282071 8 H 2.151571 1.098795 3.912878 3.406638 2.477405 9 C 3.053786 2.897320 2.118223 2.715167 3.909857 10 H 3.877113 3.554009 2.396380 3.406674 4.838986 11 H 3.359558 3.590559 2.399403 2.780298 4.031843 12 C 2.710772 2.122904 2.899151 3.042780 3.436561 13 H 3.393121 2.385019 3.578457 3.875417 4.147352 14 H 2.748997 2.402797 3.560138 3.308791 3.130635 15 H 2.164762 1.100760 2.661840 2.755951 3.110886 16 H 2.762408 2.670933 1.100928 2.168266 3.848418 6 7 8 9 10 6 H 0.000000 7 H 2.471567 0.000000 8 H 4.284165 4.992049 0.000000 9 C 3.445657 2.572744 3.679708 0.000000 10 H 4.173460 2.616189 4.361246 1.100634 0.000000 11 H 3.168499 2.531627 4.364594 1.099727 1.858277 12 C 3.893756 3.677512 2.578791 1.382065 2.152204 13 H 4.831314 4.388975 2.586124 2.155043 2.479831 14 H 3.968710 4.325081 2.557582 2.154689 3.102842 15 H 3.842714 3.718923 1.853453 2.902938 3.218977 16 H 3.110513 1.853893 3.726700 2.366647 2.309106 11 12 13 14 15 11 H 0.000000 12 C 2.155038 0.000000 13 H 3.099921 1.100119 0.000000 14 H 2.485386 1.099149 1.859774 0.000000 15 H 3.798086 2.372504 2.320652 3.045151 0.000000 16 H 3.036794 2.927993 3.272452 3.800653 2.088003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271568 -0.674164 -0.282645 2 6 0 0.414632 -1.401891 0.517005 3 6 0 0.353594 1.422065 0.507065 4 6 0 1.238462 0.723590 -0.290994 5 1 0 1.874491 -1.188073 -1.048638 6 1 0 1.816985 1.259524 -1.060392 7 1 0 0.217505 2.502100 0.356051 8 1 0 0.325543 -2.488712 0.381967 9 6 0 -1.475475 0.659108 -0.240781 10 1 0 -2.029787 1.177693 0.556214 11 1 0 -1.349401 1.229984 -1.172234 12 6 0 -1.438712 -0.722273 -0.263993 13 1 0 -1.968228 -1.300893 0.507417 14 1 0 -1.251407 -1.253212 -1.208000 15 1 0 0.108506 -1.032346 1.507659 16 1 0 0.071374 1.055327 1.506013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3834681 3.8547072 2.4545530 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2175508404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111688140744 A.U. after 16 cycles Convg = 0.4392D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002006940 0.000450027 0.000368196 2 6 0.001388204 -0.001067735 -0.000913846 3 6 -0.000400268 0.000648497 -0.000284455 4 6 -0.000175447 0.000076291 -0.000848494 5 1 0.000093083 0.000032047 0.000078706 6 1 0.000025170 -0.000278828 0.000332316 7 1 0.000262024 0.000184978 -0.000169995 8 1 0.000111859 -0.000049718 -0.000075677 9 6 0.000814136 0.000041350 0.001214248 10 1 -0.000303287 0.000069579 -0.000019128 11 1 -0.000176438 -0.000113926 -0.000356134 12 6 -0.000057778 0.000220717 -0.000448805 13 1 0.000017984 -0.000053365 0.000191420 14 1 0.000207043 -0.000072119 0.000527139 15 1 0.000315234 -0.000111019 0.000217575 16 1 -0.000114579 0.000023225 0.000186936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006940 RMS 0.000525942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002092380 RMS 0.000625298 Search for a saddle point. Step number 31 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.49162 0.00263 0.01118 0.01202 0.01676 Eigenvalues --- 0.01999 0.02157 0.02351 0.02735 0.03160 Eigenvalues --- 0.03752 0.04212 0.05131 0.05647 0.06292 Eigenvalues --- 0.07104 0.08314 0.08874 0.09639 0.10491 Eigenvalues --- 0.10745 0.11450 0.12497 0.15486 0.18077 Eigenvalues --- 0.24723 0.29733 0.31051 0.31537 0.32010 Eigenvalues --- 0.33054 0.33152 0.34116 0.36385 0.38819 Eigenvalues --- 0.40489 0.41366 0.50643 0.59481 0.61020 Eigenvalues --- 0.76298 1.549441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D11 1 0.42411 0.39144 -0.26032 -0.24806 -0.20958 R13 D2 D13 D12 D6 1 -0.20457 0.19880 -0.17890 -0.16953 -0.16672 RFO step: Lambda0=1.095913821D-05 Lambda=-1.09083883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02551667 RMS(Int)= 0.00033558 Iteration 2 RMS(Cart)= 0.00050029 RMS(Int)= 0.00006846 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60711 0.00203 0.00000 0.00764 0.00764 2.61475 R2 2.64216 0.00068 0.00000 -0.00169 -0.00169 2.64047 R3 2.08244 -0.00008 0.00000 -0.00067 -0.00067 2.08178 R4 2.07642 0.00007 0.00000 0.00000 0.00000 2.07642 R5 2.08014 0.00004 0.00000 0.00021 0.00021 2.08034 R6 2.61012 0.00091 0.00000 0.00194 0.00194 2.61206 R7 2.07681 0.00005 0.00000 -0.00020 -0.00020 2.07661 R8 4.00286 0.00108 0.00000 -0.00845 -0.00847 3.99439 R9 2.08045 -0.00014 0.00000 -0.00064 -0.00049 2.07996 R10 2.08203 -0.00002 0.00000 -0.00035 -0.00035 2.08168 R11 2.07990 -0.00014 0.00000 -0.00100 -0.00100 2.07890 R12 2.07818 -0.00008 0.00000 -0.00012 -0.00012 2.07807 R13 2.61172 -0.00004 0.00000 0.00125 0.00125 2.61298 R14 4.47232 0.00005 0.00000 -0.00248 -0.00254 4.46978 R15 2.07892 -0.00001 0.00000 0.00007 0.00007 2.07899 R16 2.07709 0.00021 0.00000 0.00135 0.00135 2.07844 A1 2.11306 0.00170 0.00000 0.00236 0.00236 2.11542 A2 2.09064 -0.00084 0.00000 -0.00148 -0.00148 2.08916 A3 2.06578 -0.00079 0.00000 -0.00057 -0.00057 2.06521 A4 2.09539 -0.00008 0.00000 0.00033 0.00032 2.09571 A5 2.11448 0.00047 0.00000 0.00330 0.00329 2.11777 A6 2.00437 -0.00031 0.00000 -0.00209 -0.00209 2.00228 A7 2.09082 -0.00020 0.00000 0.00653 0.00653 2.09736 A8 1.73864 0.00187 0.00000 -0.00418 -0.00416 1.73447 A9 2.11770 -0.00013 0.00000 -0.00434 -0.00431 2.11339 A10 1.77066 -0.00114 0.00000 0.00497 0.00497 1.77563 A11 2.00458 0.00017 0.00000 -0.00386 -0.00389 2.00069 A12 2.11445 0.00209 0.00000 -0.00174 -0.00176 2.11269 A13 2.06920 -0.00120 0.00000 -0.00326 -0.00328 2.06592 A14 2.08737 -0.00085 0.00000 0.00340 0.00338 2.09075 A15 1.58031 -0.00040 0.00000 -0.00548 -0.00558 1.57474 A16 1.58386 -0.00036 0.00000 0.00515 0.00536 1.58922 A17 1.92087 0.00081 0.00000 -0.00467 -0.00474 1.91613 A18 2.01138 0.00000 0.00000 -0.00067 -0.00064 2.01074 A19 2.09035 0.00000 0.00000 0.00595 0.00597 2.09632 A20 1.28265 -0.00026 0.00000 0.01293 0.01313 1.29578 A21 2.09622 -0.00004 0.00000 -0.00311 -0.00317 2.09305 A22 2.05253 -0.00037 0.00000 0.01116 0.01086 2.06338 A23 1.73386 0.00065 0.00000 -0.02312 -0.02303 1.71083 A24 2.09569 0.00004 0.00000 -0.00028 -0.00036 2.09533 A25 2.09643 -0.00005 0.00000 -0.00099 -0.00106 2.09537 A26 2.01550 -0.00010 0.00000 -0.00707 -0.00715 2.00835 D1 2.94911 0.00022 0.00000 -0.00564 -0.00564 2.94347 D2 -0.60291 0.00039 0.00000 -0.00176 -0.00176 -0.60467 D3 -0.01241 -0.00018 0.00000 -0.00761 -0.00761 -0.02002 D4 2.71874 -0.00001 0.00000 -0.00373 -0.00373 2.71502 D5 0.00766 -0.00042 0.00000 -0.00781 -0.00780 -0.00014 D6 -2.96621 -0.00058 0.00000 0.00282 0.00280 -2.96341 D7 2.97169 -0.00004 0.00000 -0.00597 -0.00596 2.96573 D8 -0.00219 -0.00020 0.00000 0.00466 0.00465 0.00246 D9 -2.95051 -0.00061 0.00000 -0.01100 -0.01099 -2.96150 D10 0.02165 -0.00048 0.00000 -0.02238 -0.02239 -0.00074 D11 -1.04441 -0.00082 0.00000 -0.00528 -0.00526 -1.04967 D12 1.92775 -0.00069 0.00000 -0.01666 -0.01665 1.91109 D13 0.60471 -0.00022 0.00000 -0.00546 -0.00546 0.59924 D14 -2.70632 -0.00009 0.00000 -0.01683 -0.01685 -2.72318 D15 3.01267 0.00017 0.00000 0.04378 0.04376 3.05644 D16 -1.25893 0.00016 0.00000 0.04310 0.04309 -1.21584 D17 0.88085 0.00016 0.00000 0.04080 0.04080 0.92165 D18 -1.11909 0.00024 0.00000 0.05098 0.05097 -1.06812 D19 0.89249 0.00022 0.00000 0.05030 0.05029 0.94278 D20 3.03227 0.00023 0.00000 0.04801 0.04800 3.08028 D21 1.80119 0.00006 0.00000 -0.02429 -0.02446 1.77673 D22 -1.76646 -0.00025 0.00000 -0.04833 -0.04849 -1.81495 D23 0.00806 0.00002 0.00000 -0.01727 -0.01725 -0.00919 D24 2.72360 -0.00028 0.00000 -0.04132 -0.04128 2.68232 D25 -2.68142 0.00014 0.00000 -0.02255 -0.02252 -2.70394 D26 0.03412 -0.00017 0.00000 -0.04660 -0.04656 -0.01244 D27 1.33889 0.00009 0.00000 -0.01488 -0.01479 1.32410 D28 -2.22876 -0.00022 0.00000 -0.03893 -0.03882 -2.26758 Item Value Threshold Converged? Maximum Force 0.002092 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.086024 0.001800 NO RMS Displacement 0.025615 0.001200 NO Predicted change in Energy=-5.029743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149315 1.254569 -0.282743 2 6 0 1.499321 0.951233 -0.280367 3 6 0 0.600673 3.630661 -0.207413 4 6 0 -0.295189 2.578768 -0.246772 5 1 0 -0.590969 0.450707 -0.143565 6 1 0 -1.367505 2.766532 -0.078373 7 1 0 0.245394 4.651538 -0.009536 8 1 0 1.830757 -0.084251 -0.121389 9 6 0 1.598928 3.165571 1.596772 10 1 0 2.297710 3.998706 1.429982 11 1 0 0.702015 3.416485 2.181453 12 6 0 2.053600 1.860337 1.557111 13 1 0 3.113864 1.652286 1.350004 14 1 0 1.525853 1.075856 2.119050 15 1 0 2.231964 1.596109 -0.789564 16 1 0 1.566318 3.574739 -0.732646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383666 0.000000 3 C 2.419755 2.827053 0.000000 4 C 1.397276 2.422863 1.382243 0.000000 5 H 1.101629 2.153730 3.396498 2.150996 0.000000 6 H 2.151405 3.399236 2.153392 1.101579 2.443421 7 H 3.409293 3.916369 1.098894 2.155200 4.285377 8 H 2.155393 1.098795 3.914214 3.409844 2.480207 9 C 3.047275 2.904628 2.113741 2.707521 3.898065 10 H 3.883210 3.584664 2.386724 3.398654 4.838266 11 H 3.324398 3.574035 2.400588 2.755442 3.984138 12 C 2.716307 2.123682 2.891122 3.047449 3.445737 13 H 3.407725 2.399236 3.557477 3.876816 4.171369 14 H 2.774060 2.402798 3.577068 3.342462 3.160882 15 H 2.170470 1.100869 2.671968 2.765275 3.114195 16 H 2.755630 2.663049 1.100667 2.166388 3.841937 6 7 8 9 10 6 H 0.000000 7 H 2.481820 0.000000 8 H 4.284588 4.995356 0.000000 9 C 3.430024 2.573009 3.683363 0.000000 10 H 4.150565 2.590444 4.392645 1.100104 0.000000 11 H 3.132438 2.556226 4.339618 1.099665 1.857400 12 C 3.898713 3.676247 2.578457 1.382728 2.156009 13 H 4.833681 4.367148 2.612837 2.155449 2.485597 14 H 4.007316 4.353844 2.541334 2.155232 3.100586 15 H 3.851216 3.727003 1.852305 2.925499 3.271571 16 H 3.112650 1.851276 3.719109 2.365305 2.321991 11 12 13 14 15 11 H 0.000000 12 C 2.153644 0.000000 13 H 3.101729 1.100153 0.000000 14 H 2.482166 1.099865 1.856200 0.000000 15 H 3.805451 2.368230 2.314876 3.037975 0.000000 16 H 3.043688 2.901656 3.229265 3.791863 2.088373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273986 -0.666660 -0.288691 2 6 0 0.420725 -1.408392 0.509001 3 6 0 0.345639 1.417652 0.516931 4 6 0 1.237198 0.730127 -0.284960 5 1 0 1.876839 -1.171641 -1.060149 6 1 0 1.810359 1.270869 -1.054739 7 1 0 0.208705 2.500371 0.388335 8 1 0 0.331672 -2.493391 0.360015 9 6 0 -1.469269 0.659786 -0.257439 10 1 0 -2.031688 1.206079 0.514234 11 1 0 -1.317982 1.204649 -1.200572 12 6 0 -1.441430 -0.722625 -0.247389 13 1 0 -1.974833 -1.278755 0.537810 14 1 0 -1.279877 -1.277165 -1.183385 15 1 0 0.115936 -1.053983 1.505701 16 1 0 0.059787 1.033633 1.508034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785461 3.8562643 2.4545031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1978261609 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111675432647 A.U. after 13 cycles Convg = 0.5786D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001916313 -0.000445602 0.000034994 2 6 -0.001502596 0.000939741 0.000876936 3 6 0.000066428 0.000250018 -0.000030466 4 6 0.000372988 -0.000258174 0.000001968 5 1 0.000122650 -0.000218393 0.000069766 6 1 -0.000074907 0.000206356 -0.000155363 7 1 -0.000205819 -0.000158111 0.000219780 8 1 -0.000224501 -0.000025837 -0.000198891 9 6 -0.000518548 0.000357294 -0.000239668 10 1 0.000193178 -0.000034174 -0.000106904 11 1 -0.000005205 0.000064109 0.000224944 12 6 0.000204446 -0.000991752 0.000128491 13 1 -0.000011416 0.000129071 -0.000255475 14 1 -0.000199731 0.000142919 -0.000212238 15 1 -0.000294951 -0.000094565 -0.000079795 16 1 0.000161672 0.000137101 -0.000278078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916313 RMS 0.000465795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002151449 RMS 0.000469309 Search for a saddle point. Step number 32 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.49028 0.00296 0.01028 0.01263 0.01811 Eigenvalues --- 0.01931 0.02208 0.02303 0.02745 0.03171 Eigenvalues --- 0.03792 0.04359 0.05118 0.05706 0.06285 Eigenvalues --- 0.07092 0.08359 0.09029 0.09648 0.10544 Eigenvalues --- 0.10778 0.11486 0.12487 0.15438 0.18120 Eigenvalues --- 0.24743 0.29729 0.31053 0.31538 0.32008 Eigenvalues --- 0.33055 0.33153 0.34122 0.36321 0.38820 Eigenvalues --- 0.40489 0.41363 0.51070 0.59557 0.61453 Eigenvalues --- 0.76493 1.545511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D2 1 0.43231 0.39014 -0.25966 -0.24904 0.20874 R13 D11 D6 D13 R6 1 -0.20534 -0.20031 -0.18915 -0.18298 -0.16202 RFO step: Lambda0=6.570347152D-06 Lambda=-4.51555895D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00885597 RMS(Int)= 0.00003914 Iteration 2 RMS(Cart)= 0.00005217 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61475 -0.00215 0.00000 -0.00394 -0.00394 2.61081 R2 2.64047 -0.00016 0.00000 0.00080 0.00080 2.64127 R3 2.08178 0.00009 0.00000 0.00036 0.00036 2.08214 R4 2.07642 -0.00007 0.00000 0.00009 0.00009 2.07651 R5 2.08034 -0.00021 0.00000 -0.00010 -0.00010 2.08024 R6 2.61206 -0.00030 0.00000 -0.00073 -0.00073 2.61133 R7 2.07661 -0.00004 0.00000 0.00000 0.00000 2.07661 R8 3.99439 -0.00056 0.00000 0.00900 0.00900 4.00339 R9 2.07996 0.00010 0.00000 0.00027 0.00029 2.08025 R10 2.08168 0.00008 0.00000 0.00029 0.00029 2.08197 R11 2.07890 0.00011 0.00000 0.00028 0.00028 2.07918 R12 2.07807 0.00014 0.00000 0.00008 0.00008 2.07815 R13 2.61298 0.00069 0.00000 0.00029 0.00029 2.61326 R14 4.46978 0.00015 0.00000 0.00682 0.00682 4.47660 R15 2.07899 0.00001 0.00000 0.00003 0.00003 2.07902 R16 2.07844 -0.00011 0.00000 -0.00052 -0.00052 2.07792 A1 2.11542 -0.00067 0.00000 -0.00121 -0.00121 2.11422 A2 2.08916 0.00004 0.00000 0.00007 0.00007 2.08922 A3 2.06521 0.00058 0.00000 0.00106 0.00106 2.06627 A4 2.09571 -0.00021 0.00000 -0.00102 -0.00102 2.09469 A5 2.11777 -0.00017 0.00000 -0.00209 -0.00210 2.11568 A6 2.00228 0.00023 0.00000 0.00087 0.00087 2.00314 A7 2.09736 0.00019 0.00000 -0.00277 -0.00278 2.09458 A8 1.73447 -0.00171 0.00000 -0.00089 -0.00089 1.73359 A9 2.11339 0.00022 0.00000 0.00249 0.00249 2.11589 A10 1.77563 0.00102 0.00000 -0.00211 -0.00212 1.77351 A11 2.00069 -0.00023 0.00000 0.00194 0.00193 2.00262 A12 2.11269 -0.00086 0.00000 0.00107 0.00106 2.11375 A13 2.06592 0.00051 0.00000 0.00161 0.00161 2.06753 A14 2.09075 0.00029 0.00000 -0.00196 -0.00196 2.08879 A15 1.57474 0.00024 0.00000 -0.00062 -0.00064 1.57410 A16 1.58922 0.00029 0.00000 -0.00213 -0.00211 1.58711 A17 1.91613 -0.00068 0.00000 0.00168 0.00167 1.91780 A18 2.01074 0.00002 0.00000 0.00110 0.00110 2.01185 A19 2.09632 0.00007 0.00000 -0.00186 -0.00186 2.09446 A20 1.29578 0.00010 0.00000 -0.00697 -0.00695 1.28883 A21 2.09305 -0.00001 0.00000 0.00124 0.00124 2.09428 A22 2.06338 0.00027 0.00000 -0.00450 -0.00453 2.05885 A23 1.71083 -0.00049 0.00000 0.00825 0.00826 1.71909 A24 2.09533 -0.00008 0.00000 -0.00071 -0.00071 2.09462 A25 2.09537 -0.00011 0.00000 -0.00050 -0.00050 2.09487 A26 2.00835 0.00024 0.00000 0.00375 0.00375 2.01210 D1 2.94347 0.00011 0.00000 0.00731 0.00731 2.95078 D2 -0.60467 -0.00029 0.00000 0.00107 0.00107 -0.60360 D3 -0.02002 0.00034 0.00000 0.00770 0.00770 -0.01232 D4 2.71502 -0.00006 0.00000 0.00146 0.00146 2.71648 D5 -0.00014 0.00020 0.00000 0.00248 0.00248 0.00234 D6 -2.96341 0.00049 0.00000 -0.00194 -0.00194 -2.96535 D7 2.96573 -0.00008 0.00000 0.00200 0.00200 2.96773 D8 0.00246 0.00021 0.00000 -0.00242 -0.00242 0.00004 D9 -2.96150 0.00070 0.00000 0.00711 0.00712 -2.95439 D10 -0.00074 0.00042 0.00000 0.01195 0.01195 0.01122 D11 -1.04967 0.00086 0.00000 0.00289 0.00289 -1.04678 D12 1.91109 0.00058 0.00000 0.00773 0.00773 1.91882 D13 0.59924 0.00024 0.00000 0.00206 0.00206 0.60130 D14 -2.72318 -0.00004 0.00000 0.00690 0.00689 -2.71628 D15 3.05644 -0.00015 0.00000 -0.01511 -0.01511 3.04132 D16 -1.21584 -0.00012 0.00000 -0.01405 -0.01405 -1.22989 D17 0.92165 -0.00017 0.00000 -0.01321 -0.01321 0.90845 D18 -1.06812 -0.00022 0.00000 -0.01912 -0.01912 -1.08725 D19 0.94278 -0.00019 0.00000 -0.01806 -0.01806 0.92473 D20 3.08028 -0.00024 0.00000 -0.01722 -0.01721 3.06306 D21 1.77673 -0.00009 0.00000 0.00629 0.00627 1.78300 D22 -1.81495 0.00010 0.00000 0.01368 0.01366 -1.80130 D23 -0.00919 0.00004 0.00000 0.00686 0.00687 -0.00232 D24 2.68232 0.00022 0.00000 0.01425 0.01426 2.69657 D25 -2.70394 -0.00019 0.00000 0.00536 0.00537 -2.69858 D26 -0.01244 0.00000 0.00000 0.01275 0.01276 0.00032 D27 1.32410 -0.00012 0.00000 0.00344 0.00345 1.32755 D28 -2.26758 0.00006 0.00000 0.01083 0.01084 -2.25674 Item Value Threshold Converged? Maximum Force 0.002151 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.028347 0.001800 NO RMS Displacement 0.008852 0.001200 NO Predicted change in Energy=-1.936384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152840 1.253109 -0.281967 2 6 0 1.501908 0.955173 -0.278169 3 6 0 0.596785 3.631441 -0.208910 4 6 0 -0.295095 2.576609 -0.246348 5 1 0 -0.584814 0.446493 -0.143244 6 1 0 -1.368200 2.763444 -0.080971 7 1 0 0.236141 4.649135 -0.004457 8 1 0 1.835687 -0.080580 -0.125661 9 6 0 1.604210 3.165397 1.595513 10 1 0 2.309694 3.991080 1.419158 11 1 0 0.711947 3.427565 2.182449 12 6 0 2.049092 1.856482 1.561222 13 1 0 3.108023 1.640393 1.355446 14 1 0 1.510853 1.077553 2.120384 15 1 0 2.231101 1.604675 -0.786325 16 1 0 1.561876 3.581875 -0.736117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381581 0.000000 3 C 2.420514 2.826032 0.000000 4 C 1.397701 2.420597 1.381854 0.000000 5 H 1.101820 2.152062 3.397703 2.152200 0.000000 6 H 2.152923 3.397978 2.151965 1.101732 2.446597 7 H 3.408364 3.914389 1.098893 2.153157 4.284324 8 H 2.152935 1.098840 3.914193 3.408144 2.477285 9 C 3.047664 2.899352 2.118501 2.710440 3.899686 10 H 3.878444 3.570738 2.390398 3.399935 4.835636 11 H 3.333798 3.576507 2.402796 2.763569 3.997153 12 C 2.712412 2.120172 2.897076 3.046491 3.439584 13 H 3.400620 2.391198 3.566203 3.876011 4.160351 14 H 2.765197 2.401690 3.575399 3.333172 3.148662 15 H 2.167290 1.100817 2.666867 2.760054 3.111964 16 H 2.759490 2.666998 1.100820 2.167665 3.845829 6 7 8 9 10 6 H 0.000000 7 H 2.477013 0.000000 8 H 4.284316 4.994340 0.000000 9 C 3.436189 2.575460 3.681357 0.000000 10 H 4.157449 2.599872 4.380589 1.100255 0.000000 11 H 3.145018 2.549741 4.347095 1.099708 1.858213 12 C 3.898367 3.679274 2.577464 1.382879 2.155135 13 H 4.833334 4.376023 2.602741 2.155162 2.483369 14 H 3.997141 4.346957 2.547844 2.154831 3.101371 15 H 3.846458 3.722891 1.852812 2.915819 3.250425 16 H 3.111976 1.852551 3.723064 2.368912 2.317733 11 12 13 14 15 11 H 0.000000 12 C 2.154572 0.000000 13 H 3.101467 1.100170 0.000000 14 H 2.482873 1.099588 1.858190 0.000000 15 H 3.800575 2.368019 2.314617 3.040654 0.000000 16 H 3.043717 2.914126 3.245699 3.799188 2.087990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260624 -0.689838 -0.287054 2 6 0 0.394486 -1.410976 0.512027 3 6 0 0.373114 1.414975 0.513554 4 6 0 1.249334 0.707817 -0.287499 5 1 0 1.853699 -1.209166 -1.056839 6 1 0 1.833454 1.237347 -1.057054 7 1 0 0.253592 2.498457 0.374460 8 1 0 0.290581 -2.495745 0.370857 9 6 0 -1.460758 0.681716 -0.252795 10 1 0 -2.009980 1.228808 0.527978 11 1 0 -1.308629 1.231823 -1.192793 12 6 0 -1.451535 -0.701133 -0.251814 13 1 0 -1.991512 -1.254491 0.530869 14 1 0 -1.291844 -1.250992 -1.190562 15 1 0 0.096905 -1.044671 1.506545 16 1 0 0.082141 1.043267 1.508025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793010 3.8572606 2.4552052 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2092278495 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656363410 A.U. after 13 cycles Convg = 0.6277D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344931 0.000146597 0.000103003 2 6 0.000182029 -0.000143307 -0.000097151 3 6 -0.000149068 0.000178393 0.000038777 4 6 0.000134114 -0.000033963 -0.000303814 5 1 0.000048187 -0.000021069 0.000049459 6 1 0.000001615 -0.000043077 0.000062572 7 1 -0.000003336 -0.000005354 0.000015133 8 1 0.000018162 -0.000009266 -0.000016037 9 6 0.000071324 -0.000089157 0.000099616 10 1 -0.000010297 -0.000025705 -0.000019533 11 1 0.000021121 0.000006705 -0.000040786 12 6 -0.000020893 0.000058380 0.000025675 13 1 0.000021319 0.000015938 0.000027212 14 1 -0.000002553 0.000003855 0.000039853 15 1 0.000050607 -0.000102936 -0.000008532 16 1 -0.000017400 0.000063966 0.000024552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344931 RMS 0.000096302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000520307 RMS 0.000121168 Search for a saddle point. Step number 33 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.47002 0.00204 0.01158 0.01243 0.01767 Eigenvalues --- 0.01816 0.02200 0.02297 0.02789 0.03261 Eigenvalues --- 0.03807 0.04276 0.05216 0.05726 0.06276 Eigenvalues --- 0.07094 0.08343 0.09102 0.09637 0.10540 Eigenvalues --- 0.10742 0.11517 0.12507 0.15404 0.18141 Eigenvalues --- 0.24565 0.29455 0.31055 0.31539 0.32004 Eigenvalues --- 0.33054 0.33159 0.34130 0.36099 0.38821 Eigenvalues --- 0.40488 0.41346 0.51247 0.59427 0.61869 Eigenvalues --- 0.76761 1.514611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 R1 A10 D11 1 0.41089 0.38937 -0.25847 -0.25697 -0.21374 D13 R13 D2 D12 D14 1 -0.20952 -0.20588 0.20031 -0.16937 -0.16516 RFO step: Lambda0=1.948025780D-07 Lambda=-2.79201207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424556 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 0.00030 0.00000 0.00111 0.00111 2.61192 R2 2.64127 0.00011 0.00000 -0.00050 -0.00050 2.64078 R3 2.08214 -0.00001 0.00000 -0.00004 -0.00004 2.08210 R4 2.07651 0.00001 0.00000 0.00000 0.00000 2.07650 R5 2.08024 -0.00002 0.00000 -0.00005 -0.00005 2.08019 R6 2.61133 0.00011 0.00000 0.00010 0.00010 2.61143 R7 2.07661 0.00000 0.00000 0.00001 0.00001 2.07662 R8 4.00339 0.00014 0.00000 -0.00090 -0.00090 4.00249 R9 2.08025 -0.00002 0.00000 -0.00011 -0.00011 2.08014 R10 2.08197 0.00000 0.00000 0.00003 0.00003 2.08200 R11 2.07918 -0.00002 0.00000 -0.00002 -0.00002 2.07916 R12 2.07815 -0.00004 0.00000 -0.00020 -0.00020 2.07795 R13 2.61326 -0.00008 0.00000 -0.00029 -0.00029 2.61297 R14 4.47660 0.00001 0.00000 -0.00378 -0.00378 4.47282 R15 2.07902 0.00001 0.00000 0.00015 0.00015 2.07917 R16 2.07792 0.00002 0.00000 0.00015 0.00015 2.07807 A1 2.11422 0.00044 0.00000 0.00068 0.00068 2.11489 A2 2.08922 -0.00025 0.00000 -0.00063 -0.00063 2.08860 A3 2.06627 -0.00017 0.00000 -0.00020 -0.00020 2.06607 A4 2.09469 -0.00005 0.00000 0.00014 0.00014 2.09483 A5 2.11568 0.00012 0.00000 0.00026 0.00026 2.11593 A6 2.00314 -0.00009 0.00000 -0.00026 -0.00026 2.00288 A7 2.09458 -0.00004 0.00000 -0.00044 -0.00044 2.09414 A8 1.73359 0.00019 0.00000 0.00153 0.00153 1.73512 A9 2.11589 0.00004 0.00000 -0.00002 -0.00002 2.11587 A10 1.77351 -0.00012 0.00000 0.00006 0.00006 1.77356 A11 2.00262 -0.00001 0.00000 0.00042 0.00042 2.00304 A12 2.11375 0.00052 0.00000 0.00067 0.00067 2.11442 A13 2.06753 -0.00029 0.00000 -0.00105 -0.00105 2.06648 A14 2.08879 -0.00024 0.00000 0.00021 0.00021 2.08900 A15 1.57410 -0.00004 0.00000 0.00083 0.00083 1.57493 A16 1.58711 -0.00005 0.00000 -0.00163 -0.00163 1.58549 A17 1.91780 0.00013 0.00000 0.00106 0.00106 1.91886 A18 2.01185 0.00001 0.00000 -0.00013 -0.00013 2.01172 A19 2.09446 -0.00002 0.00000 -0.00061 -0.00061 2.09385 A20 1.28883 -0.00005 0.00000 -0.00247 -0.00246 1.28637 A21 2.09428 -0.00001 0.00000 0.00059 0.00059 2.09487 A22 2.05885 -0.00006 0.00000 -0.00210 -0.00211 2.05674 A23 1.71909 0.00014 0.00000 0.00398 0.00398 1.72307 A24 2.09462 -0.00002 0.00000 0.00012 0.00012 2.09474 A25 2.09487 -0.00002 0.00000 0.00002 0.00002 2.09489 A26 2.01210 0.00002 0.00000 -0.00102 -0.00102 2.01108 D1 2.95078 0.00002 0.00000 -0.00044 -0.00044 2.95034 D2 -0.60360 -0.00001 0.00000 -0.00010 -0.00010 -0.60370 D3 -0.01232 -0.00002 0.00000 0.00056 0.00056 -0.01177 D4 2.71648 -0.00006 0.00000 0.00090 0.00090 2.71737 D5 0.00234 -0.00013 0.00000 -0.00050 -0.00050 0.00184 D6 -2.96535 -0.00008 0.00000 0.00058 0.00058 -2.96476 D7 2.96773 -0.00010 0.00000 -0.00153 -0.00153 2.96620 D8 0.00004 -0.00005 0.00000 -0.00044 -0.00044 -0.00040 D9 -2.95439 -0.00001 0.00000 0.00189 0.00189 -2.95249 D10 0.01122 -0.00007 0.00000 0.00067 0.00067 0.01188 D11 -1.04678 -0.00005 0.00000 0.00282 0.00282 -1.04396 D12 1.91882 -0.00010 0.00000 0.00160 0.00160 1.92042 D13 0.60130 0.00001 0.00000 0.00189 0.00189 0.60319 D14 -2.71628 -0.00004 0.00000 0.00067 0.00067 -2.71561 D15 3.04132 0.00000 0.00000 -0.00802 -0.00802 3.03331 D16 -1.22989 0.00001 0.00000 -0.00815 -0.00815 -1.23804 D17 0.90845 0.00001 0.00000 -0.00795 -0.00795 0.90050 D18 -1.08725 -0.00001 0.00000 -0.00792 -0.00792 -1.09517 D19 0.92473 -0.00001 0.00000 -0.00805 -0.00805 0.91667 D20 3.06306 0.00000 0.00000 -0.00786 -0.00786 3.05521 D21 1.78300 0.00002 0.00000 0.00795 0.00794 1.79094 D22 -1.80130 -0.00001 0.00000 0.00544 0.00544 -1.79586 D23 -0.00232 -0.00001 0.00000 0.00649 0.00649 0.00417 D24 2.69657 -0.00004 0.00000 0.00399 0.00399 2.70056 D25 -2.69858 0.00004 0.00000 0.00691 0.00691 -2.69167 D26 0.00032 0.00001 0.00000 0.00440 0.00440 0.00472 D27 1.32755 0.00001 0.00000 0.00586 0.00586 1.33341 D28 -2.25674 -0.00002 0.00000 0.00335 0.00336 -2.25338 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.012172 0.001800 NO RMS Displacement 0.004244 0.001200 NO Predicted change in Energy=-1.298034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153864 1.253074 -0.283038 2 6 0 1.503640 0.955614 -0.278914 3 6 0 0.594504 3.632226 -0.207518 4 6 0 -0.295489 2.575796 -0.246680 5 1 0 -0.582929 0.445721 -0.144189 6 1 0 -1.368987 2.760182 -0.080997 7 1 0 0.231649 4.648664 -0.000719 8 1 0 1.837983 -0.079985 -0.126612 9 6 0 1.606678 3.165971 1.593632 10 1 0 2.315342 3.988108 1.413563 11 1 0 0.717032 3.433636 2.181860 12 6 0 2.046564 1.855471 1.561780 13 1 0 3.105517 1.635027 1.360363 14 1 0 1.504411 1.079259 2.121099 15 1 0 2.232923 1.605568 -0.786304 16 1 0 1.559348 3.585512 -0.735320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382170 0.000000 3 C 2.420791 2.827698 0.000000 4 C 1.397438 2.421341 1.381907 0.000000 5 H 1.101799 2.152188 3.397671 2.151823 0.000000 6 H 2.152038 3.398179 2.152154 1.101747 2.445119 7 H 3.408194 3.915861 1.098898 2.152941 4.283556 8 H 2.153548 1.098839 3.915775 3.408708 2.477396 9 C 3.048234 2.898746 2.118025 2.711696 3.900533 10 H 3.876964 3.566421 2.390782 3.401098 4.834777 11 H 3.338822 3.579771 2.400745 2.767471 4.003503 12 C 2.710820 2.119591 2.897542 3.045424 3.436853 13 H 3.399839 2.390574 3.571027 3.877431 4.157254 14 H 2.762981 2.403196 3.573237 3.329511 3.144820 15 H 2.167952 1.100790 2.669598 2.761414 3.112327 16 H 2.760473 2.669789 1.100764 2.167653 3.846696 6 7 8 9 10 6 H 0.000000 7 H 2.476863 0.000000 8 H 4.284073 4.995626 0.000000 9 C 3.438551 2.575080 3.680893 0.000000 10 H 4.161225 2.603517 4.376002 1.100245 0.000000 11 H 3.150482 2.544708 4.350990 1.099603 1.858041 12 C 3.896564 3.679300 2.576852 1.382724 2.154612 13 H 4.833702 4.381057 2.599809 2.155161 2.482780 14 H 3.991384 4.343119 2.550946 2.154773 3.101551 15 H 3.847642 3.725946 1.852636 2.913956 3.243872 16 H 3.111986 1.852759 3.726128 2.366913 2.313290 11 12 13 14 15 11 H 0.000000 12 C 2.154707 0.000000 13 H 3.100760 1.100248 0.000000 14 H 2.483294 1.099669 1.857723 0.000000 15 H 3.801284 2.368688 2.317427 3.043144 0.000000 16 H 3.040149 2.916692 3.253754 3.800454 2.092005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260085 -0.690975 -0.285819 2 6 0 0.392536 -1.411542 0.513266 3 6 0 0.374274 1.416097 0.511564 4 6 0 1.250374 0.706429 -0.287490 5 1 0 1.852402 -1.211445 -1.055385 6 1 0 1.835560 1.233614 -1.057866 7 1 0 0.255686 2.499281 0.369346 8 1 0 0.287642 -2.496242 0.372311 9 6 0 -1.460955 0.682481 -0.249863 10 1 0 -2.008763 1.225246 0.534899 11 1 0 -1.312248 1.237135 -1.187610 12 6 0 -1.450541 -0.700195 -0.254666 13 1 0 -1.993044 -1.257458 0.523597 14 1 0 -1.289102 -1.246038 -1.195551 15 1 0 0.094372 -1.044919 1.507461 16 1 0 0.082861 1.047054 1.506837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779255 3.8584170 2.4546702 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2059101955 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655961200 A.U. after 11 cycles Convg = 0.6396D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212316 -0.000057584 0.000075935 2 6 -0.000244087 0.000179858 0.000170323 3 6 0.000011143 0.000126038 0.000127340 4 6 0.000077070 -0.000155314 -0.000194993 5 1 0.000033920 -0.000053025 -0.000002872 6 1 -0.000015798 0.000043272 0.000042893 7 1 0.000023284 0.000013352 -0.000021796 8 1 -0.000038401 -0.000010163 -0.000027870 9 6 -0.000106466 0.000283100 -0.000030584 10 1 0.000023964 0.000021916 0.000052291 11 1 -0.000050329 -0.000020557 0.000011915 12 6 0.000126762 -0.000457142 -0.000052869 13 1 -0.000006571 0.000048070 -0.000059498 14 1 -0.000018890 0.000041736 0.000025970 15 1 -0.000007651 -0.000060680 -0.000031200 16 1 -0.000020265 0.000057121 -0.000084986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457142 RMS 0.000115318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000382366 RMS 0.000090246 Search for a saddle point. Step number 34 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.46145 0.00323 0.01181 0.01237 0.01706 Eigenvalues --- 0.01875 0.02181 0.02315 0.02778 0.03251 Eigenvalues --- 0.03822 0.04233 0.05219 0.05735 0.06287 Eigenvalues --- 0.07081 0.08344 0.09113 0.09626 0.10538 Eigenvalues --- 0.10757 0.11546 0.12465 0.15357 0.18155 Eigenvalues --- 0.24456 0.29310 0.31056 0.31540 0.32003 Eigenvalues --- 0.33055 0.33162 0.34137 0.35992 0.38822 Eigenvalues --- 0.40488 0.41352 0.51454 0.59254 0.62191 Eigenvalues --- 0.76919 1.495641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 R1 A10 D11 1 0.40646 0.38634 -0.26221 -0.26116 -0.22133 D13 R13 D2 D12 D14 1 -0.21315 -0.20756 0.19720 -0.17886 -0.17067 RFO step: Lambda0=3.897905982D-07 Lambda=-1.76759777D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177067 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61192 -0.00031 0.00000 -0.00087 -0.00087 2.61106 R2 2.64078 -0.00002 0.00000 0.00016 0.00016 2.64094 R3 2.08210 0.00002 0.00000 0.00008 0.00008 2.08218 R4 2.07650 -0.00001 0.00000 0.00006 0.00006 2.07656 R5 2.08019 -0.00003 0.00000 0.00000 0.00000 2.08019 R6 2.61143 0.00007 0.00000 -0.00010 -0.00010 2.61133 R7 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R8 4.00249 -0.00008 0.00000 0.00094 0.00094 4.00343 R9 2.08014 -0.00001 0.00000 0.00007 0.00007 2.08021 R10 2.08200 0.00003 0.00000 0.00008 0.00008 2.08208 R11 2.07916 0.00002 0.00000 0.00001 0.00001 2.07917 R12 2.07795 0.00004 0.00000 0.00009 0.00009 2.07804 R13 2.61297 0.00038 0.00000 0.00049 0.00049 2.61346 R14 4.47282 0.00004 0.00000 0.00124 0.00124 4.47405 R15 2.07917 -0.00001 0.00000 -0.00007 -0.00007 2.07909 R16 2.07807 -0.00001 0.00000 -0.00008 -0.00008 2.07800 A1 2.11489 -0.00002 0.00000 -0.00019 -0.00019 2.11471 A2 2.08860 -0.00006 0.00000 0.00000 0.00000 2.08860 A3 2.06607 0.00007 0.00000 0.00018 0.00018 2.06625 A4 2.09483 -0.00008 0.00000 -0.00029 -0.00029 2.09454 A5 2.11593 0.00005 0.00000 0.00014 0.00014 2.11607 A6 2.00288 0.00000 0.00000 -0.00004 -0.00004 2.00285 A7 2.09414 0.00003 0.00000 0.00015 0.00015 2.09430 A8 1.73512 -0.00030 0.00000 -0.00080 -0.00080 1.73432 A9 2.11587 0.00005 0.00000 -0.00002 -0.00002 2.11585 A10 1.77356 0.00021 0.00000 0.00056 0.00056 1.77413 A11 2.00304 -0.00006 0.00000 -0.00010 -0.00010 2.00294 A12 2.11442 0.00003 0.00000 0.00001 0.00001 2.11443 A13 2.06648 0.00000 0.00000 0.00017 0.00017 2.06665 A14 2.08900 -0.00005 0.00000 -0.00037 -0.00037 2.08863 A15 1.57493 0.00005 0.00000 -0.00044 -0.00044 1.57449 A16 1.58549 0.00003 0.00000 0.00049 0.00050 1.58598 A17 1.91886 -0.00010 0.00000 -0.00023 -0.00023 1.91863 A18 2.01172 0.00000 0.00000 0.00018 0.00018 2.01190 A19 2.09385 0.00001 0.00000 0.00016 0.00016 2.09401 A20 1.28637 0.00004 0.00000 0.00078 0.00078 1.28715 A21 2.09487 0.00000 0.00000 -0.00025 -0.00025 2.09462 A22 2.05674 0.00003 0.00000 0.00072 0.00072 2.05746 A23 1.72307 -0.00008 0.00000 -0.00139 -0.00139 1.72169 A24 2.09474 -0.00004 0.00000 -0.00028 -0.00028 2.09446 A25 2.09489 -0.00004 0.00000 -0.00024 -0.00024 2.09465 A26 2.01108 0.00007 0.00000 0.00067 0.00067 2.01175 D1 2.95034 0.00000 0.00000 0.00040 0.00040 2.95074 D2 -0.60370 -0.00008 0.00000 -0.00015 -0.00015 -0.60385 D3 -0.01177 0.00005 0.00000 0.00040 0.00040 -0.01137 D4 2.71737 -0.00003 0.00000 -0.00015 -0.00015 2.71723 D5 0.00184 0.00002 0.00000 -0.00031 -0.00031 0.00153 D6 -2.96476 0.00013 0.00000 0.00093 0.00093 -2.96384 D7 2.96620 -0.00004 0.00000 -0.00033 -0.00033 2.96587 D8 -0.00040 0.00007 0.00000 0.00091 0.00091 0.00051 D9 -2.95249 0.00014 0.00000 -0.00075 -0.00075 -2.95325 D10 0.01188 0.00003 0.00000 -0.00195 -0.00195 0.00993 D11 -1.04396 0.00021 0.00000 -0.00054 -0.00054 -1.04450 D12 1.92042 0.00010 0.00000 -0.00174 -0.00174 1.91868 D13 0.60319 0.00010 0.00000 -0.00081 -0.00081 0.60239 D14 -2.71561 0.00000 0.00000 -0.00201 -0.00201 -2.71762 D15 3.03331 0.00001 0.00000 0.00286 0.00286 3.03617 D16 -1.23804 0.00002 0.00000 0.00304 0.00304 -1.23499 D17 0.90050 0.00001 0.00000 0.00293 0.00293 0.90343 D18 -1.09517 0.00001 0.00000 0.00293 0.00293 -1.09224 D19 0.91667 0.00002 0.00000 0.00311 0.00311 0.91979 D20 3.05521 0.00001 0.00000 0.00300 0.00300 3.05821 D21 1.79094 -0.00002 0.00000 -0.00307 -0.00307 1.78787 D22 -1.79586 -0.00001 0.00000 -0.00251 -0.00251 -1.79837 D23 0.00417 -0.00001 0.00000 -0.00244 -0.00244 0.00173 D24 2.70056 -0.00001 0.00000 -0.00188 -0.00188 2.69868 D25 -2.69167 -0.00004 0.00000 -0.00273 -0.00273 -2.69440 D26 0.00472 -0.00003 0.00000 -0.00217 -0.00217 0.00255 D27 1.33341 -0.00001 0.00000 -0.00231 -0.00231 1.33110 D28 -2.25338 0.00000 0.00000 -0.00175 -0.00175 -2.25513 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.005121 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-6.889149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153647 1.253231 -0.282706 2 6 0 1.502898 0.955522 -0.278657 3 6 0 0.595290 3.632270 -0.208299 4 6 0 -0.295136 2.576257 -0.247037 5 1 0 -0.583362 0.446124 -0.143237 6 1 0 -1.368388 2.761439 -0.080376 7 1 0 0.232931 4.649127 -0.002748 8 1 0 1.836695 -0.080255 -0.126151 9 6 0 1.605581 3.165577 1.594381 10 1 0 2.313017 3.989125 1.415893 11 1 0 0.714752 3.430926 2.181955 12 6 0 2.047603 1.855548 1.561504 13 1 0 3.106648 1.637173 1.358541 14 1 0 1.507007 1.078411 2.120965 15 1 0 2.232349 1.604820 -0.786640 16 1 0 1.560517 3.584550 -0.735383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381711 0.000000 3 C 2.420829 2.827311 0.000000 4 C 1.397525 2.420890 1.381855 0.000000 5 H 1.101842 2.151815 3.397791 2.152049 0.000000 6 H 2.152259 3.397784 2.151916 1.101788 2.445588 7 H 3.408339 3.915567 1.098887 2.152980 4.283843 8 H 2.152985 1.098868 3.915441 3.408280 2.476700 9 C 3.047727 2.898821 2.118525 2.711244 3.899515 10 H 3.877271 3.567989 2.390801 3.400587 4.834538 11 H 3.336428 3.578186 2.401692 2.765924 4.000083 12 C 2.711267 2.119657 2.897958 3.046091 3.437237 13 H 3.400194 2.391042 3.569639 3.877099 4.158138 14 H 2.764015 2.402771 3.574758 3.331470 3.145798 15 H 2.167618 1.100787 2.669269 2.760986 3.112037 16 H 2.760299 2.669028 1.100799 2.167623 3.846632 6 7 8 9 10 6 H 0.000000 7 H 2.476613 0.000000 8 H 4.283675 4.995432 0.000000 9 C 3.436951 2.576027 3.680906 0.000000 10 H 4.159179 2.602865 4.377743 1.100252 0.000000 11 H 3.147352 2.547370 4.349081 1.099650 1.858194 12 C 3.896845 3.680219 2.576818 1.382983 2.154947 13 H 4.833260 4.379867 2.601279 2.155190 2.482906 14 H 3.993292 4.345508 2.549653 2.154824 3.101456 15 H 3.847321 3.725583 1.852637 2.915144 3.246932 16 H 3.112078 1.852718 3.725350 2.367567 2.314719 11 12 13 14 15 11 H 0.000000 12 C 2.154825 0.000000 13 H 3.101086 1.100208 0.000000 14 H 2.483086 1.099628 1.858052 0.000000 15 H 3.801358 2.368707 2.316732 3.042596 0.000000 16 H 3.041345 2.915887 3.250741 3.800305 2.091248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258724 -0.693010 -0.286297 2 6 0 0.390580 -1.411957 0.512806 3 6 0 0.376824 1.415320 0.512208 4 6 0 1.251437 0.704496 -0.287358 5 1 0 1.849640 -1.214369 -1.056400 6 1 0 1.836340 1.231182 -1.058348 7 1 0 0.260498 2.498881 0.371083 8 1 0 0.284060 -2.496495 0.371588 9 6 0 -1.459494 0.684918 -0.251070 10 1 0 -2.006746 1.230580 0.532079 11 1 0 -1.308258 1.237271 -1.189826 12 6 0 -1.452337 -0.698045 -0.253309 13 1 0 -1.995084 -1.252293 0.526878 14 1 0 -1.293015 -1.245765 -1.193416 15 1 0 0.093705 -1.045272 1.507361 16 1 0 0.084458 1.045956 1.507121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779231 3.8581727 2.4547793 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2060563200 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655243809 A.U. after 11 cycles Convg = 0.4324D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208189 0.000043776 0.000088724 2 6 0.000172607 -0.000059705 0.000039123 3 6 -0.000022943 0.000091032 0.000024126 4 6 0.000026400 -0.000049486 -0.000095102 5 1 0.000021106 -0.000015022 -0.000000925 6 1 -0.000007625 0.000007498 -0.000012586 7 1 0.000026559 0.000003110 0.000016963 8 1 0.000003974 -0.000007496 -0.000017784 9 6 0.000041483 -0.000062370 0.000039584 10 1 -0.000004287 -0.000004296 0.000022298 11 1 -0.000008307 -0.000013739 -0.000020202 12 6 -0.000016855 0.000021435 -0.000001425 13 1 -0.000006207 0.000016048 -0.000035345 14 1 -0.000004988 0.000012571 0.000012731 15 1 0.000018911 -0.000050553 -0.000009108 16 1 -0.000031638 0.000067198 -0.000051072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208189 RMS 0.000052851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216307 RMS 0.000054597 Search for a saddle point. Step number 35 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.45451 0.00004 0.01094 0.01373 0.01770 Eigenvalues --- 0.01884 0.02099 0.02341 0.02770 0.03251 Eigenvalues --- 0.03826 0.04129 0.05222 0.05761 0.06278 Eigenvalues --- 0.07059 0.08337 0.09066 0.09635 0.10580 Eigenvalues --- 0.10762 0.11546 0.12404 0.15185 0.18139 Eigenvalues --- 0.24409 0.29210 0.31057 0.31540 0.31997 Eigenvalues --- 0.33061 0.33164 0.34141 0.35922 0.38823 Eigenvalues --- 0.40488 0.41357 0.51800 0.59112 0.62651 Eigenvalues --- 0.77089 1.478491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D11 1 0.40289 0.38690 -0.26679 -0.26310 -0.22246 R13 D13 D2 D6 D12 1 -0.21051 -0.21050 0.20306 -0.17154 -0.17150 RFO step: Lambda0=4.245803017D-08 Lambda=-1.68600330D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.04914605 RMS(Int)= 0.00122001 Iteration 2 RMS(Cart)= 0.00191986 RMS(Int)= 0.00018074 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00018074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 0.00022 0.00000 0.00880 0.00880 2.61986 R2 2.64094 0.00008 0.00000 0.00156 0.00156 2.64250 R3 2.08218 0.00000 0.00000 -0.00123 -0.00123 2.08095 R4 2.07656 0.00001 0.00000 -0.00038 -0.00038 2.07618 R5 2.08019 -0.00001 0.00000 0.00030 0.00030 2.08049 R6 2.61133 0.00008 0.00000 -0.00055 -0.00055 2.61077 R7 2.07660 0.00000 0.00000 -0.00018 -0.00018 2.07642 R8 4.00343 0.00000 0.00000 0.00468 0.00458 4.00801 R9 2.08021 -0.00002 0.00000 0.00056 0.00093 2.08114 R10 2.08208 0.00001 0.00000 -0.00059 -0.00059 2.08149 R11 2.07917 -0.00001 0.00000 -0.00048 -0.00048 2.07869 R12 2.07804 -0.00001 0.00000 -0.00017 -0.00017 2.07787 R13 2.61346 -0.00006 0.00000 -0.01008 -0.01008 2.60338 R14 4.47405 0.00003 0.00000 0.01217 0.01208 4.48613 R15 2.07909 0.00000 0.00000 0.00075 0.00075 2.07984 R16 2.07800 0.00000 0.00000 -0.00015 -0.00015 2.07784 A1 2.11471 0.00017 0.00000 -0.00196 -0.00197 2.11274 A2 2.08860 -0.00011 0.00000 0.00188 0.00187 2.09047 A3 2.06625 -0.00006 0.00000 0.00147 0.00146 2.06771 A4 2.09454 -0.00003 0.00000 0.00157 0.00156 2.09610 A5 2.11607 0.00005 0.00000 -0.00485 -0.00486 2.11121 A6 2.00285 -0.00004 0.00000 -0.00041 -0.00043 2.00242 A7 2.09430 0.00001 0.00000 0.00395 0.00381 2.09811 A8 1.73432 -0.00009 0.00000 -0.01456 -0.01446 1.71986 A9 2.11585 0.00005 0.00000 0.00713 0.00721 2.12306 A10 1.77413 0.00005 0.00000 -0.00619 -0.00618 1.76795 A11 2.00294 -0.00005 0.00000 -0.00423 -0.00433 1.99861 A12 2.11443 0.00019 0.00000 -0.00244 -0.00246 2.11198 A13 2.06665 -0.00010 0.00000 0.00287 0.00286 2.06951 A14 2.08863 -0.00009 0.00000 0.00108 0.00107 2.08970 A15 1.57449 0.00002 0.00000 -0.01581 -0.01605 1.55844 A16 1.58598 0.00001 0.00000 0.01378 0.01439 1.60037 A17 1.91863 -0.00005 0.00000 -0.00800 -0.00827 1.91036 A18 2.01190 0.00000 0.00000 -0.00097 -0.00088 2.01102 A19 2.09401 0.00000 0.00000 0.00788 0.00784 2.10185 A20 1.28715 0.00001 0.00000 0.01593 0.01640 1.30355 A21 2.09462 0.00000 0.00000 -0.00262 -0.00274 2.09189 A22 2.05746 0.00000 0.00000 0.02103 0.02025 2.07770 A23 1.72169 -0.00002 0.00000 -0.03886 -0.03853 1.68315 A24 2.09446 -0.00001 0.00000 -0.00047 -0.00048 2.09398 A25 2.09465 -0.00001 0.00000 0.00470 0.00469 2.09935 A26 2.01175 0.00002 0.00000 -0.00209 -0.00210 2.00966 D1 2.95074 0.00001 0.00000 0.00051 0.00051 2.95125 D2 -0.60385 -0.00002 0.00000 -0.00998 -0.00998 -0.61383 D3 -0.01137 0.00001 0.00000 -0.00871 -0.00871 -0.02008 D4 2.71723 -0.00002 0.00000 -0.01920 -0.01920 2.69803 D5 0.00153 -0.00001 0.00000 -0.00335 -0.00335 -0.00182 D6 -2.96384 0.00003 0.00000 -0.01328 -0.01329 -2.97712 D7 2.96587 -0.00002 0.00000 0.00580 0.00580 2.97167 D8 0.00051 0.00002 0.00000 -0.00413 -0.00413 -0.00363 D9 -2.95325 0.00007 0.00000 -0.00291 -0.00288 -2.95613 D10 0.00993 0.00003 0.00000 0.00731 0.00734 0.01727 D11 -1.04450 0.00008 0.00000 -0.01868 -0.01862 -1.06312 D12 1.91868 0.00004 0.00000 -0.00846 -0.00840 1.91028 D13 0.60239 0.00006 0.00000 -0.02124 -0.02132 0.58106 D14 -2.71762 0.00002 0.00000 -0.01102 -0.01110 -2.72872 D15 3.03617 0.00001 0.00000 0.08455 0.08452 3.12069 D16 -1.23499 0.00001 0.00000 0.08344 0.08336 -1.15164 D17 0.90343 0.00001 0.00000 0.08465 0.08457 0.98800 D18 -1.09224 0.00000 0.00000 0.08154 0.08159 -1.01064 D19 0.91979 0.00001 0.00000 0.08043 0.08043 1.00022 D20 3.05821 0.00000 0.00000 0.08164 0.08165 3.13985 D21 1.78787 -0.00001 0.00000 -0.08829 -0.08874 1.69913 D22 -1.79837 0.00000 0.00000 -0.08335 -0.08380 -1.88216 D23 0.00173 -0.00001 0.00000 -0.06697 -0.06688 -0.06515 D24 2.69868 0.00000 0.00000 -0.06203 -0.06194 2.63674 D25 -2.69440 -0.00003 0.00000 -0.07766 -0.07760 -2.77200 D26 0.00255 -0.00002 0.00000 -0.07272 -0.07266 -0.07011 D27 1.33110 -0.00001 0.00000 -0.07010 -0.06981 1.26130 D28 -2.25513 0.00000 0.00000 -0.06516 -0.06487 -2.32000 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.170854 0.001800 NO RMS Displacement 0.049393 0.001200 NO Predicted change in Energy=-6.891967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137268 1.257629 -0.273774 2 6 0 1.486856 0.940415 -0.270394 3 6 0 0.618428 3.628308 -0.219816 4 6 0 -0.290879 2.588607 -0.249783 5 1 0 -0.611690 0.462653 -0.133435 6 1 0 -1.361744 2.794843 -0.094976 7 1 0 0.278208 4.655018 -0.026258 8 1 0 1.808415 -0.097721 -0.109314 9 6 0 1.576810 3.155864 1.612319 10 1 0 2.243165 4.019529 1.470730 11 1 0 0.659283 3.360488 2.182674 12 6 0 2.075108 1.872905 1.552030 13 1 0 3.133377 1.705259 1.300448 14 1 0 1.597419 1.065046 2.124901 15 1 0 2.218714 1.572967 -0.796078 16 1 0 1.593311 3.558034 -0.727268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386371 0.000000 3 C 2.419616 2.825154 0.000000 4 C 1.398352 2.424316 1.381562 0.000000 5 H 1.101191 2.156598 3.397356 2.153170 0.000000 6 H 2.154537 3.403556 2.152052 1.101476 2.450137 7 H 3.409307 3.913912 1.098793 2.154965 4.287112 8 H 2.157951 1.098669 3.913000 3.412203 2.484252 9 C 3.038573 2.908766 2.120948 2.697679 3.884660 10 H 3.886667 3.617245 2.377135 3.380692 4.834761 11 H 3.275462 3.543893 2.417717 2.723134 3.921376 12 C 2.732644 2.129978 2.888390 3.058865 3.471093 13 H 3.413973 2.400742 3.512021 3.861224 4.198288 14 H 2.814741 2.401083 3.609215 3.395001 3.216073 15 H 2.169021 1.100945 2.667849 2.761887 3.111765 16 H 2.759996 2.659322 1.101291 2.172085 3.846564 6 7 8 9 10 6 H 0.000000 7 H 2.480809 0.000000 8 H 4.291507 4.993691 0.000000 9 C 3.417644 2.572696 3.688290 0.000000 10 H 4.116631 2.550662 4.431399 1.099996 0.000000 11 H 3.097127 2.588514 4.304988 1.099559 1.857385 12 C 3.921039 3.668786 2.591246 1.377650 2.154726 13 H 4.831202 4.314304 2.644559 2.150447 2.485421 14 H 4.083711 4.388131 2.527502 2.152832 3.094171 15 H 3.847623 3.722529 1.852347 2.952623 3.335368 16 H 3.116826 1.850482 3.713850 2.373959 2.338051 11 12 13 14 15 11 H 0.000000 12 C 2.148296 0.000000 13 H 3.104714 1.100606 0.000000 14 H 2.480421 1.099547 1.857085 0.000000 15 H 3.807889 2.371538 2.291185 3.029209 0.000000 16 H 3.062547 2.875237 3.149001 3.788123 2.082391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266290 0.679129 -0.300365 2 6 0 -0.405921 1.419305 0.495831 3 6 0 -0.364235 -1.405284 0.533937 4 6 0 -1.245083 -0.718907 -0.279517 5 1 0 -1.864252 1.183570 -1.075351 6 1 0 -1.829445 -1.266005 -1.036124 7 1 0 -0.234071 -2.490033 0.416787 8 1 0 -0.307070 2.502554 0.341325 9 6 0 1.452282 -0.678087 -0.284519 10 1 0 2.007952 -1.274380 0.454168 11 1 0 1.259578 -1.180895 -1.243206 12 6 0 1.465172 0.698096 -0.222275 13 1 0 1.982841 1.206308 0.605416 14 1 0 1.349257 1.295669 -1.137957 15 1 0 -0.121893 1.069534 1.500355 16 1 0 -0.058440 -1.011831 1.516040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793633 3.8446426 2.4539848 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1696424697 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111870232314 A.U. after 17 cycles Convg = 0.4267D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006484253 -0.001679620 0.000061720 2 6 -0.006801515 0.001068902 -0.001858830 3 6 -0.001292010 0.000277909 -0.000231328 4 6 0.001454772 0.000861417 -0.001343683 5 1 0.000128773 -0.000154069 0.000531330 6 1 -0.000016028 -0.000102226 0.000299662 7 1 -0.000494223 -0.000025294 -0.000211682 8 1 -0.000232219 0.000228709 0.000372363 9 6 -0.000755558 0.003111283 0.001282288 10 1 0.000174821 0.000048811 -0.000567198 11 1 -0.000016327 0.000465442 0.000423940 12 6 0.002514956 -0.003440004 0.000739458 13 1 0.000041451 -0.000061634 0.000508378 14 1 -0.000660627 -0.000270516 -0.000851435 15 1 0.000034591 0.000005750 0.000688687 16 1 -0.000565111 -0.000334860 0.000156331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006801515 RMS 0.001689011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007113608 RMS 0.001094271 Search for a saddle point. Step number 36 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.45238 0.00257 0.01074 0.01206 0.01641 Eigenvalues --- 0.01898 0.02027 0.02308 0.02758 0.03302 Eigenvalues --- 0.03759 0.04116 0.05212 0.05776 0.06304 Eigenvalues --- 0.07068 0.08368 0.09056 0.09664 0.10684 Eigenvalues --- 0.10752 0.11562 0.12404 0.15216 0.18131 Eigenvalues --- 0.24342 0.29198 0.31056 0.31541 0.32000 Eigenvalues --- 0.33075 0.33167 0.34139 0.35955 0.38825 Eigenvalues --- 0.40491 0.41366 0.52172 0.59135 0.63031 Eigenvalues --- 0.77193 1.478481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D11 1 0.39620 0.38535 -0.27173 -0.26290 -0.22403 R13 D2 D13 D6 D12 1 -0.21382 0.20722 -0.20226 -0.17383 -0.17379 RFO step: Lambda0=3.044326758D-05 Lambda=-4.29452437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04131402 RMS(Int)= 0.00085757 Iteration 2 RMS(Cart)= 0.00132471 RMS(Int)= 0.00012466 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00012465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61986 -0.00711 0.00000 -0.00944 -0.00944 2.61042 R2 2.64250 0.00039 0.00000 -0.00137 -0.00137 2.64113 R3 2.08095 0.00009 0.00000 0.00127 0.00127 2.08222 R4 2.07618 -0.00023 0.00000 0.00036 0.00036 2.07655 R5 2.08049 -0.00030 0.00000 -0.00035 -0.00035 2.08013 R6 2.61077 -0.00084 0.00000 0.00043 0.00043 2.61121 R7 2.07642 0.00009 0.00000 0.00018 0.00018 2.07660 R8 4.00801 0.00171 0.00000 -0.00606 -0.00614 4.00187 R9 2.08114 -0.00038 0.00000 -0.00132 -0.00107 2.08007 R10 2.08149 0.00004 0.00000 0.00059 0.00059 2.08208 R11 2.07869 0.00022 0.00000 0.00044 0.00044 2.07914 R12 2.07787 0.00032 0.00000 0.00023 0.00023 2.07809 R13 2.60338 0.00418 0.00000 0.01049 0.01049 2.61387 R14 4.48613 0.00013 0.00000 -0.01002 -0.01007 4.47606 R15 2.07984 -0.00007 0.00000 -0.00087 -0.00087 2.07898 R16 2.07784 0.00004 0.00000 0.00009 0.00009 2.07793 A1 2.11274 0.00073 0.00000 0.00226 0.00225 2.11498 A2 2.09047 -0.00054 0.00000 -0.00165 -0.00166 2.08881 A3 2.06771 -0.00018 0.00000 -0.00194 -0.00195 2.06575 A4 2.09610 -0.00031 0.00000 -0.00144 -0.00146 2.09464 A5 2.11121 0.00054 0.00000 0.00511 0.00509 2.11630 A6 2.00242 0.00008 0.00000 0.00032 0.00030 2.00272 A7 2.09811 -0.00029 0.00000 -0.00322 -0.00334 2.09477 A8 1.71986 0.00147 0.00000 0.01251 0.01258 1.73244 A9 2.12306 -0.00034 0.00000 -0.00744 -0.00742 2.11564 A10 1.76795 -0.00047 0.00000 0.00641 0.00642 1.77437 A11 1.99861 0.00047 0.00000 0.00409 0.00402 2.00263 A12 2.11198 0.00145 0.00000 0.00222 0.00220 2.11418 A13 2.06951 -0.00075 0.00000 -0.00256 -0.00258 2.06693 A14 2.08970 -0.00071 0.00000 -0.00119 -0.00121 2.08849 A15 1.55844 -0.00024 0.00000 0.01441 0.01426 1.57270 A16 1.60037 -0.00018 0.00000 -0.01074 -0.01032 1.59004 A17 1.91036 0.00056 0.00000 0.00724 0.00706 1.91742 A18 2.01102 -0.00003 0.00000 0.00077 0.00083 2.01185 A19 2.10185 -0.00015 0.00000 -0.00723 -0.00727 2.09458 A20 1.30355 -0.00011 0.00000 -0.01313 -0.01280 1.29075 A21 2.09189 0.00010 0.00000 0.00189 0.00180 2.09369 A22 2.07770 -0.00028 0.00000 -0.01448 -0.01502 2.06268 A23 1.68315 0.00045 0.00000 0.03169 0.03192 1.71507 A24 2.09398 0.00015 0.00000 0.00036 0.00035 2.09434 A25 2.09935 0.00002 0.00000 -0.00458 -0.00459 2.09476 A26 2.00966 -0.00006 0.00000 0.00266 0.00265 2.01231 D1 2.95125 -0.00033 0.00000 -0.00185 -0.00185 2.94940 D2 -0.61383 0.00051 0.00000 0.00915 0.00916 -0.60467 D3 -0.02008 -0.00035 0.00000 0.00752 0.00751 -0.01257 D4 2.69803 0.00050 0.00000 0.01851 0.01852 2.71654 D5 -0.00182 -0.00040 0.00000 0.00068 0.00068 -0.00114 D6 -2.97712 -0.00032 0.00000 0.01136 0.01136 -2.96576 D7 2.97167 -0.00042 0.00000 -0.00855 -0.00854 2.96313 D8 -0.00363 -0.00034 0.00000 0.00214 0.00214 -0.00149 D9 -2.95613 -0.00051 0.00000 0.00192 0.00194 -2.95418 D10 0.01727 -0.00060 0.00000 -0.00901 -0.00899 0.00828 D11 -1.06312 -0.00020 0.00000 0.01685 0.01690 -1.04623 D12 1.91028 -0.00029 0.00000 0.00591 0.00596 1.91624 D13 0.58106 -0.00012 0.00000 0.02066 0.02059 0.60165 D14 -2.72872 -0.00020 0.00000 0.00972 0.00965 -2.71907 D15 3.12069 -0.00020 0.00000 -0.07128 -0.07130 3.04939 D16 -1.15164 -0.00023 0.00000 -0.07013 -0.07018 -1.22181 D17 0.98800 -0.00006 0.00000 -0.07088 -0.07094 0.91706 D18 -1.01064 -0.00016 0.00000 -0.06850 -0.06845 -1.07910 D19 1.00022 -0.00019 0.00000 -0.06734 -0.06733 0.93289 D20 3.13985 -0.00002 0.00000 -0.06810 -0.06809 3.07176 D21 1.69913 0.00013 0.00000 0.07463 0.07432 1.77346 D22 -1.88216 0.00042 0.00000 0.07120 0.07090 -1.81126 D23 -0.06515 0.00013 0.00000 0.05517 0.05524 -0.00991 D24 2.63674 0.00042 0.00000 0.05174 0.05181 2.68856 D25 -2.77200 0.00034 0.00000 0.06697 0.06702 -2.70498 D26 -0.07011 0.00062 0.00000 0.06355 0.06359 -0.00651 D27 1.26130 0.00028 0.00000 0.05844 0.05863 1.31993 D28 -2.32000 0.00056 0.00000 0.05502 0.05521 -2.26479 Item Value Threshold Converged? Maximum Force 0.007114 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.144542 0.001800 NO RMS Displacement 0.041213 0.001200 NO Predicted change in Energy=-2.133173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151869 1.254200 -0.281344 2 6 0 1.500021 0.953087 -0.277706 3 6 0 0.599227 3.632113 -0.209683 4 6 0 -0.293865 2.578435 -0.248394 5 1 0 -0.587285 0.449481 -0.139278 6 1 0 -1.366795 2.766731 -0.083154 7 1 0 0.239560 4.650534 -0.007162 8 1 0 1.831409 -0.082950 -0.121812 9 6 0 1.600112 3.164347 1.596994 10 1 0 2.301518 3.994552 1.425822 11 1 0 0.705385 3.419035 2.183416 12 6 0 2.052247 1.857681 1.559012 13 1 0 3.111505 1.648097 1.348370 14 1 0 1.520930 1.075167 2.119800 15 1 0 2.230805 1.598733 -0.788360 16 1 0 1.565404 3.580602 -0.734515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381374 0.000000 3 C 2.420689 2.827231 0.000000 4 C 1.397628 2.420876 1.381792 0.000000 5 H 1.101864 2.151657 3.397339 2.151847 0.000000 6 H 2.152526 3.397909 2.151776 1.101788 2.445492 7 H 3.408512 3.915746 1.098889 2.153214 4.283687 8 H 2.152737 1.098861 3.915059 3.408194 2.476665 9 C 3.045361 2.900722 2.117701 2.708486 3.894848 10 H 3.878780 3.576997 2.388312 3.397705 4.833451 11 H 3.326850 3.573439 2.404911 2.760219 3.985493 12 C 2.713399 2.120560 2.896232 3.048023 3.440109 13 H 3.401553 2.392497 3.560251 3.874497 4.163031 14 H 2.769814 2.400702 3.579665 3.340904 3.152695 15 H 2.167428 1.100760 2.670495 2.761401 3.111868 16 H 2.759636 2.667730 1.100726 2.167379 3.846075 6 7 8 9 10 6 H 0.000000 7 H 2.476867 0.000000 8 H 4.283770 4.995298 0.000000 9 C 3.432715 2.575494 3.681403 0.000000 10 H 4.152237 2.595270 4.386592 1.100231 0.000000 11 H 3.139549 2.555820 4.341187 1.099679 1.858173 12 C 3.900376 3.679506 2.576817 1.383201 2.155479 13 H 4.832781 4.370373 2.607029 2.155258 2.483531 14 H 4.006663 4.353060 2.542135 2.155057 3.100601 15 H 3.847630 3.726770 1.852529 2.922128 3.263058 16 H 3.111984 1.852474 3.723947 2.368630 2.319542 11 12 13 14 15 11 H 0.000000 12 C 2.154471 0.000000 13 H 3.102086 1.100146 0.000000 14 H 2.482515 1.099595 1.858300 0.000000 15 H 3.804189 2.368352 2.311641 3.038986 0.000000 16 H 3.046319 2.909594 3.234720 3.798197 2.091282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259167 -0.690901 -0.288386 2 6 0 0.393464 -1.413102 0.509848 3 6 0 0.374299 1.414058 0.515285 4 6 0 1.250485 0.706697 -0.285518 5 1 0 1.849401 -1.209039 -1.061214 6 1 0 1.834941 1.236402 -1.054779 7 1 0 0.257129 2.498057 0.378261 8 1 0 0.286991 -2.497134 0.364816 9 6 0 -1.457756 0.684433 -0.256648 10 1 0 -2.007536 1.238318 0.518892 11 1 0 -1.301246 1.227840 -1.199785 12 6 0 -1.453913 -0.698732 -0.247548 13 1 0 -1.992926 -1.245075 0.540676 14 1 0 -1.300580 -1.254624 -1.183808 15 1 0 0.098315 -1.050334 1.506321 16 1 0 0.081032 1.040876 1.508426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775683 3.8587087 2.4550885 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2082905236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658349793 A.U. after 16 cycles Convg = 0.9888D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538271 0.000142715 0.000107348 2 6 0.000454581 -0.000140792 0.000010593 3 6 -0.000048044 0.000162010 0.000036307 4 6 -0.000024031 -0.000118582 -0.000078327 5 1 0.000029780 -0.000034476 -0.000016532 6 1 -0.000006358 -0.000023311 -0.000022276 7 1 -0.000013080 -0.000013977 0.000040317 8 1 0.000008827 -0.000031102 -0.000050284 9 6 0.000211348 -0.000329714 0.000066748 10 1 0.000008035 -0.000022022 -0.000061540 11 1 0.000015261 0.000037398 -0.000029042 12 6 -0.000165477 0.000301294 0.000002862 13 1 0.000027484 0.000017743 0.000085901 14 1 -0.000026640 0.000002281 -0.000023192 15 1 0.000016977 -0.000023213 -0.000026600 16 1 0.000049609 0.000073750 -0.000042282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538271 RMS 0.000137809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000511187 RMS 0.000096567 Search for a saddle point. Step number 37 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.45868 0.00269 0.01004 0.01416 0.01618 Eigenvalues --- 0.01901 0.02119 0.02297 0.02819 0.03274 Eigenvalues --- 0.03845 0.04085 0.05158 0.05871 0.06312 Eigenvalues --- 0.06932 0.08241 0.08917 0.09655 0.10721 Eigenvalues --- 0.10791 0.11598 0.12255 0.14878 0.18140 Eigenvalues --- 0.24481 0.29188 0.31059 0.31542 0.31985 Eigenvalues --- 0.33088 0.33159 0.34145 0.35891 0.38828 Eigenvalues --- 0.40489 0.41372 0.52727 0.58765 0.63600 Eigenvalues --- 0.77274 1.440261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D11 1 0.41678 0.37898 -0.27288 -0.26666 -0.21242 R13 D2 D13 D12 D6 1 -0.21098 0.20134 -0.18827 -0.17366 -0.17036 RFO step: Lambda0=1.919119555D-08 Lambda=-1.18244187D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01052122 RMS(Int)= 0.00005449 Iteration 2 RMS(Cart)= 0.00008620 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00051 0.00000 0.00221 0.00221 2.61263 R2 2.64113 0.00007 0.00000 -0.00051 -0.00051 2.64062 R3 2.08222 0.00000 0.00000 -0.00009 -0.00009 2.08213 R4 2.07655 0.00002 0.00000 -0.00001 -0.00001 2.07653 R5 2.08013 0.00001 0.00000 0.00000 0.00000 2.08014 R6 2.61121 0.00021 0.00000 0.00064 0.00064 2.61185 R7 2.07660 0.00000 0.00000 0.00010 0.00010 2.07670 R8 4.00187 0.00004 0.00000 0.00197 0.00197 4.00384 R9 2.08007 0.00007 0.00000 0.00042 0.00044 2.08051 R10 2.08208 0.00000 0.00000 0.00002 0.00002 2.08210 R11 2.07914 0.00000 0.00000 0.00014 0.00014 2.07928 R12 2.07809 -0.00002 0.00000 -0.00010 -0.00010 2.07799 R13 2.61387 -0.00036 0.00000 -0.00170 -0.00170 2.61217 R14 4.47606 0.00002 0.00000 0.00038 0.00037 4.47643 R15 2.07898 0.00001 0.00000 0.00030 0.00030 2.07927 R16 2.07793 0.00000 0.00000 0.00003 0.00003 2.07797 A1 2.11498 0.00016 0.00000 -0.00057 -0.00057 2.11441 A2 2.08881 -0.00012 0.00000 -0.00129 -0.00129 2.08752 A3 2.06575 -0.00003 0.00000 0.00165 0.00165 2.06740 A4 2.09464 -0.00002 0.00000 -0.00006 -0.00006 2.09458 A5 2.11630 0.00002 0.00000 -0.00082 -0.00082 2.11548 A6 2.00272 -0.00002 0.00000 0.00023 0.00023 2.00295 A7 2.09477 0.00000 0.00000 -0.00167 -0.00167 2.09310 A8 1.73244 0.00011 0.00000 0.00304 0.00304 1.73548 A9 2.11564 0.00005 0.00000 0.00156 0.00157 2.11720 A10 1.77437 -0.00010 0.00000 -0.00237 -0.00237 1.77201 A11 2.00263 -0.00005 0.00000 0.00019 0.00018 2.00281 A12 2.11418 0.00021 0.00000 0.00069 0.00069 2.11487 A13 2.06693 -0.00012 0.00000 -0.00086 -0.00086 2.06607 A14 2.08849 -0.00008 0.00000 0.00001 0.00001 2.08851 A15 1.57270 -0.00001 0.00000 0.00150 0.00149 1.57419 A16 1.59004 -0.00006 0.00000 -0.00555 -0.00551 1.58453 A17 1.91742 0.00006 0.00000 0.00178 0.00177 1.91919 A18 2.01185 0.00000 0.00000 0.00018 0.00018 2.01204 A19 2.09458 0.00000 0.00000 -0.00084 -0.00084 2.09374 A20 1.29075 -0.00005 0.00000 -0.00609 -0.00606 1.28468 A21 2.09369 -0.00001 0.00000 0.00156 0.00156 2.09524 A22 2.06268 -0.00005 0.00000 -0.00747 -0.00751 2.05517 A23 1.71507 0.00009 0.00000 0.00956 0.00957 1.72464 A24 2.09434 -0.00002 0.00000 -0.00003 -0.00003 2.09430 A25 2.09476 -0.00001 0.00000 0.00033 0.00033 2.09509 A26 2.01231 0.00002 0.00000 -0.00093 -0.00094 2.01138 D1 2.94940 0.00008 0.00000 0.00487 0.00487 2.95427 D2 -0.60467 0.00001 0.00000 0.00310 0.00310 -0.60157 D3 -0.01257 0.00001 0.00000 0.00608 0.00608 -0.00649 D4 2.71654 -0.00006 0.00000 0.00430 0.00430 2.72085 D5 -0.00114 -0.00006 0.00000 -0.00048 -0.00048 -0.00163 D6 -2.96576 -0.00008 0.00000 0.00049 0.00049 -2.96527 D7 2.96313 0.00000 0.00000 -0.00196 -0.00196 2.96117 D8 -0.00149 -0.00002 0.00000 -0.00099 -0.00099 -0.00248 D9 -2.95418 -0.00002 0.00000 0.00613 0.00613 -2.94806 D10 0.00828 0.00000 0.00000 0.00506 0.00506 0.01334 D11 -1.04623 -0.00007 0.00000 0.00466 0.00466 -1.04157 D12 1.91624 -0.00005 0.00000 0.00359 0.00359 1.91983 D13 0.60165 -0.00001 0.00000 0.00588 0.00588 0.60753 D14 -2.71907 0.00001 0.00000 0.00481 0.00481 -2.71426 D15 3.04939 -0.00004 0.00000 -0.01756 -0.01756 3.03183 D16 -1.22181 -0.00003 0.00000 -0.01741 -0.01741 -1.23922 D17 0.91706 -0.00005 0.00000 -0.01769 -0.01769 0.89938 D18 -1.07910 -0.00003 0.00000 -0.01906 -0.01906 -1.09816 D19 0.93289 -0.00003 0.00000 -0.01891 -0.01891 0.91397 D20 3.07176 -0.00005 0.00000 -0.01919 -0.01919 3.05257 D21 1.77346 0.00007 0.00000 0.01665 0.01662 1.79008 D22 -1.81126 0.00004 0.00000 0.01479 0.01476 -1.79650 D23 -0.00991 0.00003 0.00000 0.01399 0.01399 0.00408 D24 2.68856 0.00000 0.00000 0.01212 0.01213 2.70068 D25 -2.70498 0.00004 0.00000 0.01166 0.01166 -2.69332 D26 -0.00651 0.00001 0.00000 0.00980 0.00980 0.00328 D27 1.31993 0.00003 0.00000 0.01229 0.01231 1.33224 D28 -2.26479 0.00000 0.00000 0.01043 0.01045 -2.25434 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.032522 0.001800 NO RMS Displacement 0.010518 0.001200 NO Predicted change in Energy=-5.923073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153719 1.252910 -0.282633 2 6 0 1.503911 0.955591 -0.279119 3 6 0 0.594858 3.632436 -0.208022 4 6 0 -0.295148 2.575769 -0.248446 5 1 0 -0.581912 0.445100 -0.140197 6 1 0 -1.368641 2.760381 -0.082618 7 1 0 0.230958 4.648035 0.001290 8 1 0 1.838174 -0.080335 -0.128764 9 6 0 1.606828 3.165476 1.593904 10 1 0 2.315948 3.987112 1.412968 11 1 0 0.716777 3.434077 2.181130 12 6 0 2.045892 1.855133 1.562624 13 1 0 3.104759 1.634482 1.360680 14 1 0 1.503721 1.079405 2.122485 15 1 0 2.232483 1.606018 -0.786862 16 1 0 1.559724 3.588254 -0.736412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382545 0.000000 3 C 2.421222 2.827885 0.000000 4 C 1.397357 2.421267 1.382133 0.000000 5 H 1.101815 2.151873 3.398308 2.152603 0.000000 6 H 2.151756 3.398151 2.152100 1.101801 2.445973 7 H 3.407851 3.915760 1.098943 2.152542 4.283157 8 H 2.153742 1.098855 3.916221 3.408853 2.476495 9 C 3.048085 2.898689 2.118743 2.712843 3.898478 10 H 3.876359 3.565484 2.390722 3.401471 4.832780 11 H 3.338361 3.579846 2.400470 2.768307 4.001141 12 C 2.710713 2.120126 2.898188 3.046270 3.434115 13 H 3.399223 2.390094 3.571029 3.877457 4.154372 14 H 2.763550 2.404794 3.574250 3.331118 3.141964 15 H 2.167993 1.100761 2.668940 2.760295 3.112351 16 H 2.763440 2.672667 1.100960 2.168822 3.849869 6 7 8 9 10 6 H 0.000000 7 H 2.475680 0.000000 8 H 4.284327 4.995752 0.000000 9 C 3.439220 2.574377 3.681901 0.000000 10 H 4.161470 2.603236 4.375995 1.100307 0.000000 11 H 3.150775 2.541932 4.352497 1.099624 1.858297 12 C 3.896836 3.678594 2.578755 1.382300 2.154219 13 H 4.833431 4.380431 2.600631 2.154561 2.481899 14 H 3.992320 4.342178 2.554404 2.154465 3.101272 15 H 3.846635 3.725742 1.852663 2.914000 3.242811 16 H 3.112577 1.852824 3.728984 2.368825 2.313179 11 12 13 14 15 11 H 0.000000 12 C 2.154568 0.000000 13 H 3.100667 1.100303 0.000000 14 H 2.483385 1.099613 1.857897 0.000000 15 H 3.801071 2.370013 2.318106 3.045114 0.000000 16 H 3.040787 2.919869 3.256095 3.804045 2.093898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258596 -0.693171 -0.286633 2 6 0 0.390372 -1.411960 0.513967 3 6 0 0.376839 1.415891 0.511288 4 6 0 1.252303 0.704172 -0.287029 5 1 0 1.846497 -1.215702 -1.058210 6 1 0 1.837809 1.230256 -1.057992 7 1 0 0.259128 2.498799 0.365930 8 1 0 0.285100 -2.496877 0.374849 9 6 0 -1.460212 0.684345 -0.249736 10 1 0 -2.006341 1.227731 0.535853 11 1 0 -1.310306 1.239316 -1.187130 12 6 0 -1.451927 -0.697921 -0.254811 13 1 0 -1.994482 -1.254112 0.524261 14 1 0 -1.292325 -1.243988 -1.195813 15 1 0 0.093940 -1.043717 1.508050 16 1 0 0.085155 1.050163 1.507921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770707 3.8571292 2.4543514 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1977850958 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658047525 A.U. after 13 cycles Convg = 0.2955D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000916380 -0.000267618 0.000053921 2 6 -0.000792778 0.000195634 -0.000005018 3 6 -0.000207198 -0.000033598 -0.000074219 4 6 0.000212473 0.000108313 0.000119087 5 1 -0.000048549 0.000053182 -0.000127222 6 1 -0.000006726 0.000057783 0.000019291 7 1 0.000037381 0.000044393 -0.000110994 8 1 -0.000013261 0.000056101 0.000103806 9 6 -0.000190348 0.000600716 -0.000052070 10 1 -0.000022312 0.000019368 0.000073803 11 1 -0.000016397 -0.000015631 0.000025419 12 6 0.000353228 -0.000676768 -0.000053782 13 1 -0.000021036 -0.000004880 -0.000034610 14 1 -0.000045037 -0.000016911 -0.000038989 15 1 0.000014664 -0.000051645 0.000015959 16 1 -0.000170482 -0.000068437 0.000085618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916380 RMS 0.000241492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000815594 RMS 0.000163237 Search for a saddle point. Step number 38 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.45270 0.00331 0.00929 0.01326 0.01840 Eigenvalues --- 0.01973 0.02247 0.02348 0.02819 0.03248 Eigenvalues --- 0.03917 0.03971 0.05308 0.05860 0.06432 Eigenvalues --- 0.06937 0.08352 0.08902 0.09673 0.10711 Eigenvalues --- 0.10966 0.11610 0.12194 0.14857 0.18152 Eigenvalues --- 0.24450 0.29175 0.31062 0.31544 0.31994 Eigenvalues --- 0.33129 0.33159 0.34151 0.35840 0.38835 Eigenvalues --- 0.40491 0.41387 0.53495 0.58688 0.64005 Eigenvalues --- 0.77464 1.428571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 A10 R1 D11 1 0.41346 0.37529 -0.27241 -0.26788 -0.21978 R13 D13 D12 D2 D14 1 -0.21351 -0.20961 -0.18603 0.18442 -0.17586 RFO step: Lambda0=1.606700591D-07 Lambda=-6.85825914D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00345271 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 -0.00082 0.00000 -0.00146 -0.00146 2.61117 R2 2.64062 0.00004 0.00000 0.00035 0.00035 2.64097 R3 2.08213 -0.00002 0.00000 0.00004 0.00004 2.08217 R4 2.07653 -0.00004 0.00000 0.00005 0.00005 2.07659 R5 2.08014 -0.00003 0.00000 0.00008 0.00008 2.08021 R6 2.61185 -0.00030 0.00000 -0.00060 -0.00060 2.61125 R7 2.07670 0.00001 0.00000 -0.00010 -0.00010 2.07660 R8 4.00384 0.00002 0.00000 0.00149 0.00149 4.00533 R9 2.08051 -0.00016 0.00000 -0.00041 -0.00041 2.08010 R10 2.08210 0.00002 0.00000 0.00006 0.00006 2.08217 R11 2.07928 -0.00001 0.00000 -0.00017 -0.00017 2.07911 R12 2.07799 0.00002 0.00000 0.00000 0.00000 2.07799 R13 2.61217 0.00076 0.00000 0.00120 0.00120 2.61337 R14 4.47643 -0.00005 0.00000 -0.00044 -0.00044 4.47599 R15 2.07927 -0.00001 0.00000 -0.00015 -0.00015 2.07912 R16 2.07797 0.00001 0.00000 0.00004 0.00004 2.07801 A1 2.11441 0.00004 0.00000 0.00049 0.00049 2.11490 A2 2.08752 0.00004 0.00000 0.00097 0.00097 2.08849 A3 2.06740 -0.00009 0.00000 -0.00135 -0.00135 2.06605 A4 2.09458 -0.00003 0.00000 -0.00010 -0.00010 2.09447 A5 2.11548 0.00008 0.00000 0.00050 0.00050 2.11598 A6 2.00295 -0.00002 0.00000 -0.00033 -0.00033 2.00262 A7 2.09310 0.00004 0.00000 0.00111 0.00111 2.09421 A8 1.73548 -0.00031 0.00000 -0.00170 -0.00170 1.73378 A9 2.11720 -0.00004 0.00000 -0.00107 -0.00107 2.11613 A10 1.77201 0.00030 0.00000 0.00205 0.00205 1.77405 A11 2.00281 0.00001 0.00000 0.00013 0.00013 2.00294 A12 2.11487 0.00001 0.00000 0.00002 0.00002 2.11489 A13 2.06607 0.00002 0.00000 0.00041 0.00041 2.06649 A14 2.08851 -0.00004 0.00000 -0.00030 -0.00030 2.08821 A15 1.57419 0.00004 0.00000 -0.00040 -0.00040 1.57378 A16 1.58453 0.00006 0.00000 0.00102 0.00103 1.58556 A17 1.91919 -0.00013 0.00000 -0.00042 -0.00042 1.91877 A18 2.01204 -0.00002 0.00000 0.00011 0.00011 2.01215 A19 2.09374 0.00000 0.00000 0.00040 0.00040 2.09414 A20 1.28468 0.00009 0.00000 0.00222 0.00222 1.28691 A21 2.09524 0.00003 0.00000 -0.00057 -0.00057 2.09467 A22 2.05517 0.00003 0.00000 0.00173 0.00173 2.05690 A23 1.72464 -0.00014 0.00000 -0.00306 -0.00306 1.72159 A24 2.09430 0.00002 0.00000 -0.00007 -0.00007 2.09424 A25 2.09509 -0.00001 0.00000 -0.00048 -0.00048 2.09461 A26 2.01138 0.00001 0.00000 0.00045 0.00045 2.01183 D1 2.95427 -0.00014 0.00000 -0.00268 -0.00268 2.95159 D2 -0.60157 -0.00005 0.00000 -0.00257 -0.00257 -0.60415 D3 -0.00649 -0.00007 0.00000 -0.00325 -0.00325 -0.00974 D4 2.72085 0.00003 0.00000 -0.00314 -0.00314 2.71770 D5 -0.00163 0.00014 0.00000 0.00209 0.00209 0.00046 D6 -2.96527 0.00018 0.00000 0.00126 0.00126 -2.96402 D7 2.96117 0.00008 0.00000 0.00288 0.00288 2.96405 D8 -0.00248 0.00012 0.00000 0.00205 0.00205 -0.00043 D9 -2.94806 0.00006 0.00000 -0.00352 -0.00352 -2.95158 D10 0.01334 0.00004 0.00000 -0.00261 -0.00261 0.01072 D11 -1.04157 0.00025 0.00000 -0.00176 -0.00176 -1.04333 D12 1.91983 0.00022 0.00000 -0.00084 -0.00085 1.91898 D13 0.60753 0.00004 0.00000 -0.00405 -0.00405 0.60348 D14 -2.71426 0.00001 0.00000 -0.00314 -0.00314 -2.71740 D15 3.03183 0.00003 0.00000 0.00532 0.00532 3.03715 D16 -1.23922 0.00001 0.00000 0.00543 0.00543 -1.23379 D17 0.89938 0.00004 0.00000 0.00515 0.00516 0.90453 D18 -1.09816 0.00006 0.00000 0.00659 0.00659 -1.09157 D19 0.91397 0.00005 0.00000 0.00670 0.00670 0.92068 D20 3.05257 0.00007 0.00000 0.00643 0.00643 3.05900 D21 1.79008 -0.00004 0.00000 -0.00416 -0.00416 1.78592 D22 -1.79650 0.00000 0.00000 -0.00429 -0.00430 -1.80080 D23 0.00408 -0.00001 0.00000 -0.00357 -0.00357 0.00051 D24 2.70068 0.00004 0.00000 -0.00371 -0.00370 2.69698 D25 -2.69332 -0.00004 0.00000 -0.00344 -0.00344 -2.69676 D26 0.00328 0.00000 0.00000 -0.00357 -0.00357 -0.00029 D27 1.33224 0.00002 0.00000 -0.00270 -0.00270 1.32955 D28 -2.25434 0.00006 0.00000 -0.00283 -0.00283 -2.25717 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.010457 0.001800 NO RMS Displacement 0.003454 0.001200 NO Predicted change in Energy=-3.348736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153543 1.253555 -0.282419 2 6 0 1.502702 0.955159 -0.277962 3 6 0 0.595383 3.632880 -0.208929 4 6 0 -0.294845 2.576766 -0.248038 5 1 0 -0.583767 0.446976 -0.141523 6 1 0 -1.368161 2.762255 -0.081817 7 1 0 0.232793 4.649547 -0.002839 8 1 0 1.835869 -0.080804 -0.125247 9 6 0 1.605149 3.164906 1.594893 10 1 0 2.311743 3.989277 1.417077 11 1 0 0.713415 3.428911 2.181649 12 6 0 2.048326 1.855341 1.561166 13 1 0 3.107420 1.638238 1.357016 14 1 0 1.509254 1.077650 2.121341 15 1 0 2.232431 1.603535 -0.786753 16 1 0 1.560792 3.585654 -0.735609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381771 0.000000 3 C 2.421118 2.828106 0.000000 4 C 1.397541 2.421091 1.381815 0.000000 5 H 1.101838 2.151794 3.397782 2.151936 0.000000 6 H 2.152208 3.397929 2.151662 1.101835 2.445272 7 H 3.408402 3.916231 1.098888 2.152892 4.283411 8 H 2.153007 1.098882 3.916281 3.408474 2.476581 9 C 3.047084 2.898458 2.119529 2.711509 3.897902 10 H 3.876891 3.568414 2.390984 3.400308 4.833333 11 H 3.334255 3.576606 2.402165 2.765161 3.996466 12 C 2.711301 2.119062 2.898953 3.046986 3.436649 13 H 3.400165 2.390580 3.569470 3.877170 4.158075 14 H 2.765313 2.402436 3.576943 3.334078 3.146274 15 H 2.167628 1.100801 2.670590 2.761253 3.112060 16 H 2.761234 2.670640 1.100744 2.167711 3.847515 6 7 8 9 10 6 H 0.000000 7 H 2.476119 0.000000 8 H 4.283769 4.996104 0.000000 9 C 3.437158 2.576871 3.680590 0.000000 10 H 4.158600 2.602719 4.378445 1.100218 0.000000 11 H 3.146532 2.548124 4.347386 1.099623 1.858287 12 C 3.897983 3.681014 2.576390 1.382933 2.154956 13 H 4.833682 4.379574 2.601741 2.155022 2.482760 14 H 3.996412 4.347406 2.548696 2.154757 3.101217 15 H 3.847574 3.727098 1.852525 2.916093 3.248834 16 H 3.111944 1.852674 3.727080 2.368593 2.315360 11 12 13 14 15 11 H 0.000000 12 C 2.154788 0.000000 13 H 3.101256 1.100223 0.000000 14 H 2.483027 1.099635 1.858113 0.000000 15 H 3.801423 2.368549 2.315720 3.042457 0.000000 16 H 3.041875 2.916650 3.250164 3.801960 2.093444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254143 0.700584 -0.286531 2 6 0 -0.381595 1.414463 0.512422 3 6 0 -0.385944 -1.413640 0.512279 4 6 0 -1.256129 -0.696955 -0.286817 5 1 0 -1.840793 1.225231 -1.057657 6 1 0 -1.844461 -1.220038 -1.057719 7 1 0 -0.276171 -2.497765 0.370231 8 1 0 -0.268636 2.498333 0.370974 9 6 0 1.455153 -0.693416 -0.251948 10 1 0 1.998933 -1.243797 0.530271 11 1 0 1.299150 -1.243506 -1.191221 12 6 0 1.456919 0.689516 -0.252262 13 1 0 2.002474 1.238960 0.529385 14 1 0 1.302585 1.239518 -1.191877 15 1 0 -0.087728 1.046595 1.507449 16 1 0 -0.090928 -1.046847 1.507300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768728 3.8581070 2.4542886 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2012757636 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654770919 A.U. after 16 cycles Convg = 0.5116D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102451 0.000042721 0.000103494 2 6 0.000063738 -0.000052138 -0.000078881 3 6 -0.000051523 0.000026425 -0.000019154 4 6 0.000022371 -0.000003311 -0.000001316 5 1 0.000013654 -0.000025270 -0.000040731 6 1 -0.000002394 -0.000010737 -0.000016153 7 1 0.000027884 0.000005259 0.000001951 8 1 0.000001008 -0.000002074 0.000013049 9 6 0.000039783 -0.000069054 0.000014139 10 1 -0.000011570 0.000005058 0.000006043 11 1 0.000004015 -0.000000660 0.000001226 12 6 0.000002235 0.000073028 0.000052946 13 1 0.000003273 0.000006177 -0.000005461 14 1 -0.000016687 -0.000000347 -0.000015803 15 1 0.000004743 -0.000024686 -0.000000216 16 1 0.000001920 0.000029608 -0.000015133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103494 RMS 0.000035758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159152 RMS 0.000038582 Search for a saddle point. Step number 39 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.44839 0.00196 0.01102 0.01367 0.01773 Eigenvalues --- 0.01921 0.02338 0.02418 0.02927 0.03423 Eigenvalues --- 0.03869 0.04042 0.05308 0.05885 0.06440 Eigenvalues --- 0.06897 0.08350 0.08872 0.09684 0.10697 Eigenvalues --- 0.11096 0.11622 0.12165 0.14745 0.18155 Eigenvalues --- 0.24419 0.29129 0.31063 0.31544 0.31991 Eigenvalues --- 0.33137 0.33161 0.34154 0.35798 0.38836 Eigenvalues --- 0.40492 0.41394 0.53882 0.58562 0.64362 Eigenvalues --- 0.77630 1.418961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 R1 A10 D11 1 0.41689 0.37127 -0.27263 -0.27103 -0.21451 R13 D13 D12 D2 D14 1 -0.21229 -0.20850 -0.18572 0.18230 -0.17970 RFO step: Lambda0=3.229739037D-08 Lambda=-2.40060123D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123436 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 0.00008 0.00000 0.00030 0.00030 2.61147 R2 2.64097 0.00005 0.00000 -0.00008 -0.00008 2.64089 R3 2.08217 0.00000 0.00000 0.00002 0.00002 2.08220 R4 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R5 2.08021 -0.00001 0.00000 -0.00004 -0.00004 2.08017 R6 2.61125 0.00006 0.00000 0.00018 0.00018 2.61144 R7 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R8 4.00533 0.00004 0.00000 -0.00074 -0.00074 4.00458 R9 2.08010 0.00001 0.00000 0.00009 0.00009 2.08019 R10 2.08217 0.00000 0.00000 -0.00003 -0.00003 2.08214 R11 2.07911 0.00000 0.00000 -0.00002 -0.00002 2.07909 R12 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R13 2.61337 -0.00008 0.00000 -0.00020 -0.00020 2.61316 R14 4.47599 0.00001 0.00000 -0.00006 -0.00006 4.47593 R15 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07912 R16 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 A1 2.11490 0.00012 0.00000 -0.00004 -0.00004 2.11487 A2 2.08849 -0.00008 0.00000 -0.00045 -0.00045 2.08803 A3 2.06605 -0.00003 0.00000 0.00064 0.00064 2.06669 A4 2.09447 -0.00001 0.00000 -0.00007 -0.00007 2.09440 A5 2.11598 0.00003 0.00000 0.00005 0.00005 2.11603 A6 2.00262 -0.00001 0.00000 0.00006 0.00006 2.00268 A7 2.09421 -0.00001 0.00000 0.00026 0.00026 2.09447 A8 1.73378 0.00007 0.00000 -0.00018 -0.00018 1.73359 A9 2.11613 0.00002 0.00000 0.00012 0.00012 2.11625 A10 1.77405 -0.00006 0.00000 -0.00007 -0.00007 1.77398 A11 2.00294 -0.00002 0.00000 -0.00040 -0.00040 2.00254 A12 2.11489 0.00016 0.00000 -0.00008 -0.00008 2.11481 A13 2.06649 -0.00009 0.00000 -0.00002 -0.00002 2.06647 A14 2.08821 -0.00007 0.00000 0.00009 0.00009 2.08831 A15 1.57378 0.00000 0.00000 -0.00024 -0.00024 1.57354 A16 1.58556 -0.00001 0.00000 0.00077 0.00077 1.58633 A17 1.91877 0.00002 0.00000 -0.00030 -0.00030 1.91847 A18 2.01215 0.00000 0.00000 -0.00015 -0.00015 2.01199 A19 2.09414 0.00000 0.00000 0.00026 0.00026 2.09440 A20 1.28691 -0.00001 0.00000 0.00055 0.00055 1.28746 A21 2.09467 0.00000 0.00000 -0.00021 -0.00021 2.09446 A22 2.05690 -0.00001 0.00000 0.00101 0.00101 2.05791 A23 1.72159 0.00003 0.00000 -0.00110 -0.00110 1.72049 A24 2.09424 -0.00001 0.00000 0.00001 0.00001 2.09425 A25 2.09461 0.00000 0.00000 -0.00003 -0.00003 2.09457 A26 2.01183 0.00001 0.00000 0.00006 0.00006 2.01188 D1 2.95159 0.00001 0.00000 -0.00010 -0.00010 2.95149 D2 -0.60415 0.00002 0.00000 0.00002 0.00002 -0.60413 D3 -0.00974 -0.00004 0.00000 -0.00114 -0.00114 -0.01088 D4 2.71770 -0.00004 0.00000 -0.00103 -0.00103 2.71668 D5 0.00046 -0.00003 0.00000 -0.00061 -0.00061 -0.00015 D6 -2.96402 -0.00005 0.00000 -0.00057 -0.00057 -2.96458 D7 2.96405 0.00001 0.00000 0.00032 0.00032 2.96436 D8 -0.00043 -0.00001 0.00000 0.00036 0.00036 -0.00007 D9 -2.95158 -0.00002 0.00000 -0.00024 -0.00024 -2.95182 D10 0.01072 0.00000 0.00000 -0.00029 -0.00029 0.01043 D11 -1.04333 -0.00004 0.00000 -0.00035 -0.00035 -1.04368 D12 1.91898 -0.00003 0.00000 -0.00041 -0.00041 1.91858 D13 0.60348 -0.00001 0.00000 -0.00008 -0.00008 0.60340 D14 -2.71740 0.00001 0.00000 -0.00014 -0.00014 -2.71754 D15 3.03715 0.00001 0.00000 0.00224 0.00224 3.03938 D16 -1.23379 0.00001 0.00000 0.00209 0.00209 -1.23170 D17 0.90453 0.00001 0.00000 0.00213 0.00213 0.90666 D18 -1.09157 0.00001 0.00000 0.00242 0.00242 -1.08915 D19 0.92068 0.00001 0.00000 0.00228 0.00228 0.92295 D20 3.05900 0.00001 0.00000 0.00231 0.00231 3.06131 D21 1.78592 0.00000 0.00000 -0.00175 -0.00175 1.78417 D22 -1.80080 0.00001 0.00000 -0.00165 -0.00165 -1.80245 D23 0.00051 -0.00001 0.00000 -0.00137 -0.00137 -0.00086 D24 2.69698 0.00000 0.00000 -0.00128 -0.00128 2.69570 D25 -2.69676 0.00001 0.00000 -0.00108 -0.00108 -2.69784 D26 -0.00029 0.00002 0.00000 -0.00099 -0.00099 -0.00128 D27 1.32955 0.00000 0.00000 -0.00134 -0.00134 1.32821 D28 -2.25717 0.00001 0.00000 -0.00125 -0.00125 -2.25842 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003407 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-1.038618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153062 1.253649 -0.281987 2 6 0 1.502265 0.954701 -0.277911 3 6 0 0.596088 3.632762 -0.208976 4 6 0 -0.294742 2.577026 -0.248010 5 1 0 -0.584173 0.446927 -0.141415 6 1 0 -1.367994 2.762998 -0.082004 7 1 0 0.234222 4.649792 -0.003438 8 1 0 1.835022 -0.081335 -0.124775 9 6 0 1.604362 3.164858 1.595237 10 1 0 2.309952 3.990315 1.418537 11 1 0 0.712128 3.427261 2.181975 12 6 0 2.048933 1.855900 1.560711 13 1 0 3.108118 1.640041 1.355726 14 1 0 1.511047 1.077408 2.120925 15 1 0 2.232078 1.602541 -0.787218 16 1 0 1.561680 3.585002 -0.735370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381932 0.000000 3 C 2.421112 2.828059 0.000000 4 C 1.397501 2.421171 1.381912 0.000000 5 H 1.101851 2.151671 3.398106 2.152314 0.000000 6 H 2.152148 3.398044 2.151796 1.101822 2.445832 7 H 3.408514 3.916244 1.098883 2.153132 4.284027 8 H 2.153111 1.098885 3.916192 3.408514 2.476256 9 C 3.046796 2.898948 2.119135 2.711034 3.897794 10 H 3.877281 3.570049 2.390392 3.399883 4.833737 11 H 3.332905 3.576158 2.402570 2.764329 3.995113 12 C 2.711562 2.119324 2.898239 3.047016 3.437395 13 H 3.400553 2.391071 3.567845 3.876773 4.159082 14 H 2.765714 2.401988 3.577068 3.334903 3.147322 15 H 2.167785 1.100780 2.670698 2.761375 3.111877 16 H 2.761334 2.670446 1.100790 2.167911 3.847724 6 7 8 9 10 6 H 0.000000 7 H 2.476541 0.000000 8 H 4.283850 4.996083 0.000000 9 C 3.436499 2.576447 3.680953 0.000000 10 H 4.157549 2.601073 4.380149 1.100209 0.000000 11 H 3.145434 2.549316 4.346520 1.099636 1.858201 12 C 3.898298 3.680432 2.576722 1.382826 2.155012 13 H 4.833598 4.377809 2.603035 2.154927 2.482902 14 H 3.997873 4.348003 2.547707 2.154646 3.101068 15 H 3.847663 3.727128 1.852545 2.917354 3.251598 16 H 3.112164 1.852471 3.726871 2.368559 2.315925 11 12 13 14 15 11 H 0.000000 12 C 2.154575 0.000000 13 H 3.101227 1.100220 0.000000 14 H 2.482702 1.099641 1.858149 0.000000 15 H 3.802099 2.368649 2.315396 3.041865 0.000000 16 H 3.042618 2.915338 3.247618 3.801185 2.093388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255907 -0.697293 -0.286994 2 6 0 0.385399 -1.413858 0.512058 3 6 0 0.382016 1.414198 0.512820 4 6 0 1.254304 0.700208 -0.286563 5 1 0 1.844105 -1.220662 -1.057827 6 1 0 1.841412 1.225168 -1.057103 7 1 0 0.269399 2.498151 0.371724 8 1 0 0.275119 -2.497929 0.370007 9 6 0 -1.456500 0.690022 -0.252791 10 1 0 -2.002003 1.240441 0.528188 11 1 0 -1.301065 1.239142 -1.192741 12 6 0 -1.455420 -0.692803 -0.251487 13 1 0 -1.999446 -1.242458 0.531072 14 1 0 -1.300334 -1.243558 -1.190543 15 1 0 0.090964 -1.047264 1.507364 16 1 0 0.087615 1.046122 1.507600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768413 3.8582292 2.4544285 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2015635609 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654784169 A.U. after 17 cycles Convg = 0.3650D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081617 -0.000020267 0.000023834 2 6 -0.000064180 0.000015240 -0.000021311 3 6 -0.000044260 -0.000010323 0.000005580 4 6 0.000059270 0.000006415 0.000008108 5 1 -0.000010029 0.000029970 -0.000009982 6 1 -0.000003313 0.000003169 -0.000017300 7 1 -0.000009789 -0.000004965 0.000006882 8 1 -0.000000603 0.000007784 0.000009518 9 6 -0.000033676 0.000079614 -0.000010337 10 1 0.000010617 0.000003160 0.000001461 11 1 -0.000001060 0.000012088 0.000002593 12 6 0.000047599 -0.000104248 0.000027092 13 1 0.000002905 0.000000052 -0.000000464 14 1 -0.000010221 -0.000004227 -0.000010514 15 1 0.000002979 -0.000019037 0.000000886 16 1 -0.000027854 0.000005573 -0.000016048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104248 RMS 0.000030036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115179 RMS 0.000021926 Search for a saddle point. Step number 40 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.44429 0.00249 0.01173 0.01313 0.01683 Eigenvalues --- 0.01959 0.02378 0.02574 0.02932 0.03466 Eigenvalues --- 0.03846 0.04240 0.05284 0.05897 0.06483 Eigenvalues --- 0.06834 0.08437 0.08864 0.09697 0.10702 Eigenvalues --- 0.11219 0.11647 0.12157 0.14636 0.18162 Eigenvalues --- 0.24397 0.29061 0.31064 0.31545 0.31988 Eigenvalues --- 0.33138 0.33163 0.34158 0.35752 0.38837 Eigenvalues --- 0.40493 0.41395 0.54177 0.58354 0.64737 Eigenvalues --- 0.77776 1.405521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A8 R1 A10 D11 1 0.41288 0.36935 -0.27591 -0.27132 -0.21587 R13 D13 D12 D14 D2 1 -0.21334 -0.20911 -0.18973 -0.18297 0.18275 RFO step: Lambda0=1.169540575D-10 Lambda=-1.73809271D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054814 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 -0.00006 0.00000 -0.00020 -0.00020 2.61127 R2 2.64089 -0.00001 0.00000 0.00001 0.00001 2.64090 R3 2.08220 -0.00002 0.00000 -0.00001 -0.00001 2.08218 R4 2.07659 -0.00001 0.00000 0.00000 0.00000 2.07659 R5 2.08017 -0.00001 0.00000 0.00000 0.00000 2.08018 R6 2.61144 -0.00006 0.00000 -0.00015 -0.00015 2.61128 R7 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R8 4.00458 0.00001 0.00000 0.00022 0.00022 4.00481 R9 2.08019 -0.00002 0.00000 -0.00003 -0.00003 2.08016 R10 2.08214 0.00000 0.00000 0.00003 0.00003 2.08217 R11 2.07909 0.00001 0.00000 0.00002 0.00002 2.07911 R12 2.07801 0.00001 0.00000 -0.00001 -0.00001 2.07800 R13 2.61316 0.00012 0.00000 0.00017 0.00017 2.61333 R14 4.47593 0.00001 0.00000 0.00020 0.00020 4.47613 R15 2.07912 0.00000 0.00000 0.00001 0.00001 2.07913 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.11487 0.00005 0.00000 0.00013 0.00013 2.11499 A2 2.08803 0.00000 0.00000 0.00026 0.00026 2.08829 A3 2.06669 -0.00006 0.00000 -0.00043 -0.00043 2.06626 A4 2.09440 -0.00001 0.00000 0.00005 0.00005 2.09445 A5 2.11603 0.00002 0.00000 0.00003 0.00003 2.11606 A6 2.00268 -0.00001 0.00000 -0.00003 -0.00003 2.00265 A7 2.09447 0.00000 0.00000 -0.00016 -0.00016 2.09431 A8 1.73359 -0.00001 0.00000 0.00013 0.00013 1.73372 A9 2.11625 -0.00001 0.00000 -0.00005 -0.00005 2.11620 A10 1.77398 0.00001 0.00000 -0.00009 -0.00009 1.77389 A11 2.00254 0.00000 0.00000 0.00020 0.00020 2.00274 A12 2.11481 0.00005 0.00000 0.00013 0.00013 2.11494 A13 2.06647 -0.00002 0.00000 -0.00006 -0.00006 2.06640 A14 2.08831 -0.00002 0.00000 -0.00008 -0.00008 2.08822 A15 1.57354 0.00000 0.00000 0.00017 0.00017 1.57371 A16 1.58633 0.00000 0.00000 -0.00033 -0.00033 1.58601 A17 1.91847 0.00001 0.00000 0.00023 0.00023 1.91870 A18 2.01199 0.00000 0.00000 0.00005 0.00005 2.01204 A19 2.09440 0.00000 0.00000 -0.00017 -0.00017 2.09423 A20 1.28746 0.00000 0.00000 -0.00023 -0.00023 1.28723 A21 2.09446 0.00000 0.00000 0.00009 0.00009 2.09455 A22 2.05791 -0.00001 0.00000 -0.00047 -0.00047 2.05744 A23 1.72049 0.00001 0.00000 0.00063 0.00063 1.72112 A24 2.09425 0.00000 0.00000 -0.00004 -0.00004 2.09420 A25 2.09457 0.00000 0.00000 0.00004 0.00004 2.09461 A26 2.01188 0.00000 0.00000 -0.00001 -0.00001 2.01187 D1 2.95149 -0.00001 0.00000 -0.00023 -0.00023 2.95126 D2 -0.60413 -0.00001 0.00000 -0.00009 -0.00009 -0.60422 D3 -0.01088 -0.00001 0.00000 0.00014 0.00014 -0.01075 D4 2.71668 -0.00001 0.00000 0.00027 0.00027 2.71695 D5 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D6 -2.96458 0.00000 0.00000 0.00020 0.00020 -2.96439 D7 2.96436 0.00000 0.00000 -0.00022 -0.00022 2.96415 D8 -0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00017 D9 -2.95182 0.00000 0.00000 0.00044 0.00044 -2.95138 D10 0.01043 0.00001 0.00000 0.00032 0.00032 0.01076 D11 -1.04368 0.00001 0.00000 0.00036 0.00036 -1.04332 D12 1.91858 0.00001 0.00000 0.00024 0.00024 1.91882 D13 0.60340 0.00001 0.00000 0.00044 0.00044 0.60383 D14 -2.71754 0.00001 0.00000 0.00032 0.00032 -2.71722 D15 3.03938 -0.00001 0.00000 -0.00111 -0.00111 3.03827 D16 -1.23170 -0.00001 0.00000 -0.00106 -0.00106 -1.23276 D17 0.90666 0.00000 0.00000 -0.00105 -0.00105 0.90561 D18 -1.08915 -0.00001 0.00000 -0.00127 -0.00127 -1.09041 D19 0.92295 -0.00001 0.00000 -0.00122 -0.00122 0.92174 D20 3.06131 0.00000 0.00000 -0.00121 -0.00121 3.06011 D21 1.78417 0.00000 0.00000 0.00062 0.00062 1.78479 D22 -1.80245 0.00001 0.00000 0.00057 0.00057 -1.80188 D23 -0.00086 -0.00001 0.00000 0.00033 0.00033 -0.00052 D24 2.69570 0.00000 0.00000 0.00028 0.00028 2.69599 D25 -2.69784 0.00000 0.00000 0.00041 0.00041 -2.69743 D26 -0.00128 0.00001 0.00000 0.00036 0.00036 -0.00092 D27 1.32821 0.00000 0.00000 0.00042 0.00042 1.32862 D28 -2.25842 0.00001 0.00000 0.00037 0.00037 -2.25805 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-8.684734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1019 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1191 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R10 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3828 -DE/DX = 0.0001 ! ! R14 R(9,16) 2.3686 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.173 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 119.6356 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.4127 -DE/DX = -0.0001 ! ! A4 A(1,2,8) 120.0004 -DE/DX = 0.0 ! ! A5 A(1,2,15) 121.2395 -DE/DX = 0.0 ! ! A6 A(8,2,15) 114.745 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.0042 -DE/DX = 0.0 ! ! A8 A(4,3,9) 99.3276 -DE/DX = 0.0 ! ! A9 A(4,3,16) 121.2524 -DE/DX = 0.0 ! ! A10 A(7,3,9) 101.6415 -DE/DX = 0.0 ! ! A11 A(7,3,16) 114.7372 -DE/DX = 0.0 ! ! A12 A(1,4,3) 121.1695 -DE/DX = 0.0 ! ! A13 A(1,4,6) 118.3997 -DE/DX = 0.0 ! ! A14 A(3,4,6) 119.6511 -DE/DX = 0.0 ! ! A15 A(3,9,10) 90.157 -DE/DX = 0.0 ! ! A16 A(3,9,11) 90.8902 -DE/DX = 0.0 ! ! A17 A(3,9,12) 109.9203 -DE/DX = 0.0 ! ! A18 A(10,9,11) 115.2788 -DE/DX = 0.0 ! ! A19 A(10,9,12) 120.0002 -DE/DX = 0.0 ! ! A20 A(10,9,16) 73.766 -DE/DX = 0.0 ! ! A21 A(11,9,12) 120.004 -DE/DX = 0.0 ! ! A22 A(11,9,16) 117.9094 -DE/DX = 0.0 ! ! A23 A(12,9,16) 98.5767 -DE/DX = 0.0 ! ! A24 A(9,12,13) 119.9915 -DE/DX = 0.0 ! ! A25 A(9,12,14) 120.0103 -DE/DX = 0.0 ! ! A26 A(13,12,14) 115.2724 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.1082 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -34.614 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -0.6236 -DE/DX = 0.0 ! ! D4 D(5,1,2,15) 155.6542 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0085 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -169.8581 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 169.8455 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.0041 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -169.1267 -DE/DX = 0.0 ! ! D10 D(7,3,4,6) 0.5978 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -59.7982 -DE/DX = 0.0 ! ! D12 D(9,3,4,6) 109.9263 -DE/DX = 0.0 ! ! D13 D(16,3,4,1) 34.5721 -DE/DX = 0.0 ! ! D14 D(16,3,4,6) -155.7034 -DE/DX = 0.0 ! ! D15 D(4,3,9,10) 174.1438 -DE/DX = 0.0 ! ! D16 D(4,3,9,11) -70.5714 -DE/DX = 0.0 ! ! D17 D(4,3,9,12) 51.9477 -DE/DX = 0.0 ! ! D18 D(7,3,9,10) -62.4035 -DE/DX = 0.0 ! ! D19 D(7,3,9,11) 52.8813 -DE/DX = 0.0 ! ! D20 D(7,3,9,12) 175.4004 -DE/DX = 0.0 ! ! D21 D(3,9,12,13) 102.2255 -DE/DX = 0.0 ! ! D22 D(3,9,12,14) -103.2729 -DE/DX = 0.0 ! ! D23 D(10,9,12,13) -0.0491 -DE/DX = 0.0 ! ! D24 D(10,9,12,14) 154.4525 -DE/DX = 0.0 ! ! D25 D(11,9,12,13) -154.5748 -DE/DX = 0.0 ! ! D26 D(11,9,12,14) -0.0732 -DE/DX = 0.0 ! ! D27 D(16,9,12,13) 76.1007 -DE/DX = 0.0 ! ! D28 D(16,9,12,14) -129.3977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153062 1.253649 -0.281987 2 6 0 1.502265 0.954701 -0.277911 3 6 0 0.596088 3.632762 -0.208976 4 6 0 -0.294742 2.577026 -0.248010 5 1 0 -0.584173 0.446927 -0.141415 6 1 0 -1.367994 2.762998 -0.082004 7 1 0 0.234222 4.649792 -0.003438 8 1 0 1.835022 -0.081335 -0.124775 9 6 0 1.604362 3.164858 1.595237 10 1 0 2.309952 3.990315 1.418537 11 1 0 0.712128 3.427261 2.181975 12 6 0 2.048933 1.855900 1.560711 13 1 0 3.108118 1.640041 1.355726 14 1 0 1.511047 1.077408 2.120925 15 1 0 2.232078 1.602541 -0.787218 16 1 0 1.561680 3.585002 -0.735370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381932 0.000000 3 C 2.421112 2.828059 0.000000 4 C 1.397501 2.421171 1.381912 0.000000 5 H 1.101851 2.151671 3.398106 2.152314 0.000000 6 H 2.152148 3.398044 2.151796 1.101822 2.445832 7 H 3.408514 3.916244 1.098883 2.153132 4.284027 8 H 2.153111 1.098885 3.916192 3.408514 2.476256 9 C 3.046796 2.898948 2.119135 2.711034 3.897794 10 H 3.877281 3.570049 2.390392 3.399883 4.833737 11 H 3.332905 3.576158 2.402570 2.764329 3.995113 12 C 2.711562 2.119324 2.898239 3.047016 3.437395 13 H 3.400553 2.391071 3.567845 3.876773 4.159082 14 H 2.765714 2.401988 3.577068 3.334903 3.147322 15 H 2.167785 1.100780 2.670698 2.761375 3.111877 16 H 2.761334 2.670446 1.100790 2.167911 3.847724 6 7 8 9 10 6 H 0.000000 7 H 2.476541 0.000000 8 H 4.283850 4.996083 0.000000 9 C 3.436499 2.576447 3.680953 0.000000 10 H 4.157549 2.601073 4.380149 1.100209 0.000000 11 H 3.145434 2.549316 4.346520 1.099636 1.858201 12 C 3.898298 3.680432 2.576722 1.382826 2.155012 13 H 4.833598 4.377809 2.603035 2.154927 2.482902 14 H 3.997873 4.348003 2.547707 2.154646 3.101068 15 H 3.847663 3.727128 1.852545 2.917354 3.251598 16 H 3.112164 1.852471 3.726871 2.368559 2.315925 11 12 13 14 15 11 H 0.000000 12 C 2.154575 0.000000 13 H 3.101227 1.100220 0.000000 14 H 2.482702 1.099641 1.858149 0.000000 15 H 3.802099 2.368649 2.315396 3.041865 0.000000 16 H 3.042618 2.915338 3.247618 3.801185 2.093388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255907 -0.697293 -0.286994 2 6 0 0.385399 -1.413858 0.512058 3 6 0 0.382016 1.414198 0.512820 4 6 0 1.254304 0.700208 -0.286563 5 1 0 1.844105 -1.220662 -1.057827 6 1 0 1.841412 1.225168 -1.057103 7 1 0 0.269399 2.498151 0.371724 8 1 0 0.275119 -2.497929 0.370007 9 6 0 -1.456500 0.690022 -0.252791 10 1 0 -2.002003 1.240441 0.528188 11 1 0 -1.301065 1.239142 -1.192741 12 6 0 -1.455420 -0.692803 -0.251487 13 1 0 -1.999446 -1.242458 0.531072 14 1 0 -1.300334 -1.243558 -1.190543 15 1 0 0.090964 -1.047264 1.507364 16 1 0 0.087615 1.046122 1.507600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768413 3.8582292 2.4544285 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17083 -1.10546 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58400 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49728 -0.46890 -0.45566 -0.43864 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165090 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878525 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897614 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897611 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895345 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892013 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212173 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895411 0.000000 0.000000 0.000000 14 H 0.000000 0.891994 0.000000 0.000000 15 H 0.000000 0.000000 0.890079 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken atomic charges: 1 1 C -0.165145 2 C -0.169168 3 C -0.169146 4 C -0.165090 5 H 0.121475 6 H 0.121487 7 H 0.102386 8 H 0.102389 9 C -0.212101 10 H 0.104655 11 H 0.107987 12 C -0.212173 13 H 0.104589 14 H 0.108006 15 H 0.109921 16 H 0.109927 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043670 2 C 0.043143 3 C 0.043167 4 C -0.043604 9 C 0.000541 12 C 0.000422 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= -0.0002 Z= 0.1266 Tot= 0.5607 N-N= 1.422015635609D+02 E-N=-2.092215841176D+02 KE=-5.255010164251D+01 1|1|UNPC-CH-LAPTOP-01|FTS|RAM1|ZDO|C6H10|KMT07|15-Feb-2010|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||khaiming_ts_method1_opt+ freq||0,1|C,0.1530617757,1.2536486409,-0.2819873895|C,1.5022650892,0.9 547012205,-0.2779110154|C,0.5960880481,3.6327617129,-0.2089757221|C,-0 .2947424823,2.5770257195,-0.2480098519|H,-0.5841730209,0.4469267556,-0 .1414149857|H,-1.3679936751,2.7629983808,-0.0820038892|H,0.2342215655, 4.6497920641,-0.0034384898|H,1.835022019,-0.0813350964,-0.124775156|C, 1.6043621,3.1648578389,1.5952367113|H,2.3099523553,3.9903153908,1.4185 371731|H,0.7121281073,3.427260853,2.1819753135|C,2.0489334295,1.855899 6357,1.5607105201|H,3.1081175819,1.6400409993,1.3557259543|H,1.5110474 121,1.0774081904,2.1209246963|H,2.2320783303,1.6025407523,-0.787217739 7|H,1.5616796245,3.5850016916,-0.7353701696||Version=IA32W-G09RevA.02| State=1-A|HF=0.1116548|RMSD=3.650e-009|RMSF=3.004e-005|Dipole=0.180830 2,0.0585099,0.1120168|PG=C01 [X(C6H10)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 6 minutes 0.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 13:28:12 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ---------------------------- khaiming_ts_method1_opt+freq ---------------------------- Redundant internal coordinates taken from checkpoint file: F:\3rd Year Computational Lab\Module 3\Diels Alder\khaiming_ts_method1_opt+freq.chk Charge = 0 Multiplicity = 1 C,0,0.1530617757,1.2536486409,-0.2819873895 C,0,1.5022650892,0.9547012205,-0.2779110154 C,0,0.5960880481,3.6327617129,-0.2089757221 C,0,-0.2947424823,2.5770257195,-0.2480098519 H,0,-0.5841730209,0.4469267556,-0.1414149857 H,0,-1.3679936751,2.7629983808,-0.0820038892 H,0,0.2342215655,4.6497920641,-0.0034384898 H,0,1.835022019,-0.0813350964,-0.124775156 C,0,1.6043621,3.1648578389,1.5952367113 H,0,2.3099523553,3.9903153908,1.4185371731 H,0,0.7121281073,3.427260853,2.1819753135 C,0,2.0489334295,1.8558996357,1.5607105201 H,0,3.1081175819,1.6400409993,1.3557259543 H,0,1.5110474121,1.0774081904,2.1209246963 H,0,2.2320783303,1.6025407523,-0.7872177397 H,0,1.5616796245,3.5850016916,-0.7353701696 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1019 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1191 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(9,16) 2.3686 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.173 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6356 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4127 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0004 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 121.2395 calculate D2E/DX2 analytically ! ! A6 A(8,2,15) 114.745 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.0042 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 99.3276 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 121.2524 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 101.6415 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 114.7372 calculate D2E/DX2 analytically ! ! A12 A(1,4,3) 121.1695 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 118.3997 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 119.6511 calculate D2E/DX2 analytically ! ! A15 A(3,9,10) 90.157 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 90.8902 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 109.9203 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 115.2788 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 120.0002 calculate D2E/DX2 analytically ! ! A20 A(10,9,16) 73.766 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 120.004 calculate D2E/DX2 analytically ! ! A22 A(11,9,16) 117.9094 calculate D2E/DX2 analytically ! ! A23 A(12,9,16) 98.5767 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 119.9915 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 120.0103 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 115.2724 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.1082 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -34.614 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -0.6236 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,15) 155.6542 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0085 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -169.8581 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 169.8455 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.0041 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) -169.1267 calculate D2E/DX2 analytically ! ! D10 D(7,3,4,6) 0.5978 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) -59.7982 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,6) 109.9263 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,1) 34.5721 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,6) -155.7034 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,10) 174.1438 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,11) -70.5714 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,12) 51.9477 calculate D2E/DX2 analytically ! ! D18 D(7,3,9,10) -62.4035 calculate D2E/DX2 analytically ! ! D19 D(7,3,9,11) 52.8813 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,12) 175.4004 calculate D2E/DX2 analytically ! ! D21 D(3,9,12,13) 102.2255 calculate D2E/DX2 analytically ! ! D22 D(3,9,12,14) -103.2729 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,13) -0.0491 calculate D2E/DX2 analytically ! ! D24 D(10,9,12,14) 154.4525 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,13) -154.5748 calculate D2E/DX2 analytically ! ! D26 D(11,9,12,14) -0.0732 calculate D2E/DX2 analytically ! ! D27 D(16,9,12,13) 76.1007 calculate D2E/DX2 analytically ! ! D28 D(16,9,12,14) -129.3977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153062 1.253649 -0.281987 2 6 0 1.502265 0.954701 -0.277911 3 6 0 0.596088 3.632762 -0.208976 4 6 0 -0.294742 2.577026 -0.248010 5 1 0 -0.584173 0.446927 -0.141415 6 1 0 -1.367994 2.762998 -0.082004 7 1 0 0.234222 4.649792 -0.003438 8 1 0 1.835022 -0.081335 -0.124775 9 6 0 1.604362 3.164858 1.595237 10 1 0 2.309952 3.990315 1.418537 11 1 0 0.712128 3.427261 2.181975 12 6 0 2.048933 1.855900 1.560711 13 1 0 3.108118 1.640041 1.355726 14 1 0 1.511047 1.077408 2.120925 15 1 0 2.232078 1.602541 -0.787218 16 1 0 1.561680 3.585002 -0.735370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381932 0.000000 3 C 2.421112 2.828059 0.000000 4 C 1.397501 2.421171 1.381912 0.000000 5 H 1.101851 2.151671 3.398106 2.152314 0.000000 6 H 2.152148 3.398044 2.151796 1.101822 2.445832 7 H 3.408514 3.916244 1.098883 2.153132 4.284027 8 H 2.153111 1.098885 3.916192 3.408514 2.476256 9 C 3.046796 2.898948 2.119135 2.711034 3.897794 10 H 3.877281 3.570049 2.390392 3.399883 4.833737 11 H 3.332905 3.576158 2.402570 2.764329 3.995113 12 C 2.711562 2.119324 2.898239 3.047016 3.437395 13 H 3.400553 2.391071 3.567845 3.876773 4.159082 14 H 2.765714 2.401988 3.577068 3.334903 3.147322 15 H 2.167785 1.100780 2.670698 2.761375 3.111877 16 H 2.761334 2.670446 1.100790 2.167911 3.847724 6 7 8 9 10 6 H 0.000000 7 H 2.476541 0.000000 8 H 4.283850 4.996083 0.000000 9 C 3.436499 2.576447 3.680953 0.000000 10 H 4.157549 2.601073 4.380149 1.100209 0.000000 11 H 3.145434 2.549316 4.346520 1.099636 1.858201 12 C 3.898298 3.680432 2.576722 1.382826 2.155012 13 H 4.833598 4.377809 2.603035 2.154927 2.482902 14 H 3.997873 4.348003 2.547707 2.154646 3.101068 15 H 3.847663 3.727128 1.852545 2.917354 3.251598 16 H 3.112164 1.852471 3.726871 2.368559 2.315925 11 12 13 14 15 11 H 0.000000 12 C 2.154575 0.000000 13 H 3.101227 1.100220 0.000000 14 H 2.482702 1.099641 1.858149 0.000000 15 H 3.802099 2.368649 2.315396 3.041865 0.000000 16 H 3.042618 2.915338 3.247618 3.801185 2.093388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255907 -0.697293 -0.286994 2 6 0 0.385399 -1.413858 0.512058 3 6 0 0.382016 1.414198 0.512820 4 6 0 1.254304 0.700208 -0.286563 5 1 0 1.844105 -1.220662 -1.057827 6 1 0 1.841412 1.225168 -1.057103 7 1 0 0.269399 2.498151 0.371724 8 1 0 0.275119 -2.497929 0.370007 9 6 0 -1.456500 0.690022 -0.252791 10 1 0 -2.002003 1.240441 0.528188 11 1 0 -1.301065 1.239142 -1.192741 12 6 0 -1.455420 -0.692803 -0.251487 13 1 0 -1.999446 -1.242458 0.531072 14 1 0 -1.300334 -1.243558 -1.190543 15 1 0 0.090964 -1.047264 1.507364 16 1 0 0.087615 1.046122 1.507600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768413 3.8582292 2.4544285 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2015635609 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: F:\3rd Year Computational Lab\Modu le 3\Diels Alder\khaiming_ts_method1_opt+freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654784169 A.U. after 2 cycles Convg = 0.3000D-09 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.18D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.06D-08 Max=2.15D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.56D-09 Max=4.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17083 -1.10546 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58400 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49728 -0.46890 -0.45566 -0.43864 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165090 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878525 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897614 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897611 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895345 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892013 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212173 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895411 0.000000 0.000000 0.000000 14 H 0.000000 0.891994 0.000000 0.000000 15 H 0.000000 0.000000 0.890079 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken atomic charges: 1 1 C -0.165145 2 C -0.169168 3 C -0.169146 4 C -0.165090 5 H 0.121475 6 H 0.121487 7 H 0.102386 8 H 0.102389 9 C -0.212101 10 H 0.104655 11 H 0.107987 12 C -0.212173 13 H 0.104589 14 H 0.108006 15 H 0.109921 16 H 0.109927 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043670 2 C 0.043143 3 C 0.043167 4 C -0.043604 9 C 0.000541 12 C 0.000422 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168945 2 C -0.032833 3 C -0.032838 4 C -0.168952 5 H 0.101547 6 H 0.101569 7 H 0.067346 8 H 0.067331 9 C -0.129017 10 H 0.064692 11 H 0.052395 12 C -0.129129 13 H 0.064564 14 H 0.052454 15 H 0.044888 16 H 0.044890 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067398 2 C 0.079387 3 C 0.079397 4 C -0.067383 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.011930 10 H 0.000000 11 H 0.000000 12 C -0.012111 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= -0.0002 Z= 0.1266 Tot= 0.5607 N-N= 1.422015635609D+02 E-N=-2.092215841167D+02 KE=-5.255010164288D+01 Exact polarizability: 66.757 -0.011 74.355 -8.394 -0.007 41.030 Approx polarizability: 55.344 -0.009 63.263 -7.304 -0.009 28.367 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1163 -3.8118 -0.0350 -0.0075 -0.0026 2.7264 Low frequencies --- 4.2578 146.9850 246.6343 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3296258 1.4074348 1.2367614 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.1163 146.9846 246.6343 Red. masses -- 6.2282 1.9526 4.8570 Frc consts -- 3.3545 0.0249 0.1741 IR Inten -- 5.6240 0.2696 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 1 -0.12 0.05 -0.13 -0.02 0.09 -0.11 0.22 -0.03 0.09 6 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 7 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 9 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 10 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 11 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 12 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.02 0.23 -0.03 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 16 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.5337 390.0957 422.1498 Red. masses -- 2.8237 2.8266 2.0656 Frc consts -- 0.1236 0.2534 0.2169 IR Inten -- 0.4648 0.0434 2.5024 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 7 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 15 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 16 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.9638 629.7460 685.4214 Red. masses -- 3.5533 2.0823 1.0990 Frc consts -- 0.5360 0.4865 0.3042 IR Inten -- 0.8428 0.5524 1.2972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 16 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.5876 816.7732 876.2855 Red. masses -- 1.1436 1.2524 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2915 0.3652 0.3634 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 5 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 6 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 7 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 10 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 11 1 0.01 -0.01 -0.02 0.04 0.01 0.03 0.09 0.42 0.26 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.03 -0.01 -0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.3372 923.2574 938.4487 Red. masses -- 1.2138 1.1532 1.0717 Frc consts -- 0.6005 0.5792 0.5561 IR Inten -- 2.0717 29.4338 0.9504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 -0.07 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 6 1 -0.07 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 7 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 8 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.29 0.05 0.13 -0.08 0.01 -0.04 -0.42 -0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.28 -0.05 0.13 -0.08 -0.01 -0.04 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.05 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.03 16 17 18 A A A Frequencies -- 984.3734 992.5950 1046.4144 Red. masses -- 1.4587 1.2841 1.0831 Frc consts -- 0.8328 0.7454 0.6987 IR Inten -- 4.6463 2.4686 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.04 0.42 -0.02 0.13 -0.13 0.04 0.02 0.01 6 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 7 1 0.15 0.02 0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 8 1 -0.16 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5359 1100.6516 1101.1375 Red. masses -- 1.5749 1.2074 1.3593 Frc consts -- 1.0995 0.8618 0.9711 IR Inten -- 0.1029 35.1420 0.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 0.04 -0.09 0.05 0.06 0.01 0.04 0.06 0.06 0.03 4 6 0.01 0.06 -0.08 0.00 0.01 -0.03 -0.02 -0.04 0.02 5 1 -0.01 0.21 -0.02 0.01 -0.04 0.00 0.00 -0.14 0.04 6 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 7 1 0.21 -0.11 -0.36 -0.24 -0.04 -0.12 -0.40 0.00 0.01 8 1 -0.21 -0.11 0.36 -0.29 0.04 -0.12 0.37 0.00 -0.02 9 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.03 10 1 -0.12 -0.04 -0.06 -0.29 -0.09 -0.15 -0.29 -0.10 -0.14 11 1 -0.19 -0.01 -0.04 -0.33 -0.10 -0.11 -0.32 -0.05 -0.08 12 6 -0.04 0.01 -0.01 0.05 -0.01 0.02 -0.08 0.01 -0.02 13 1 0.12 -0.04 0.06 -0.32 0.09 -0.16 0.26 -0.09 0.12 14 1 0.20 -0.01 0.04 -0.37 0.11 -0.11 0.28 -0.03 0.07 15 1 0.37 0.22 -0.02 -0.35 0.06 -0.11 0.22 -0.18 0.14 16 1 -0.37 0.22 0.02 -0.32 -0.04 -0.10 -0.26 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.6188 1208.2682 1267.9968 Red. masses -- 1.4780 1.1964 1.1694 Frc consts -- 1.1933 1.0291 1.1078 IR Inten -- 0.0803 0.2404 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 5 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 1 -0.02 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 16 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7574 1370.9869 1393.1065 Red. masses -- 1.1959 1.2504 1.1026 Frc consts -- 1.2913 1.3847 1.2608 IR Inten -- 0.0217 0.4077 0.7340 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 2 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 5 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 6 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 7 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.02 -0.40 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.21 -0.03 0.40 9 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 10 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 11 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.10 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 13 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 14 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.10 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6160 1484.1882 1540.7471 Red. masses -- 1.1157 1.8363 3.7996 Frc consts -- 1.2803 2.3833 5.3143 IR Inten -- 0.2914 0.9734 3.6724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 4 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 5 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 6 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 7 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 8 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 11 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 14 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 15 1 0.08 0.18 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 16 1 -0.08 0.18 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 31 32 33 A A A Frequencies -- 1689.5104 1720.3285 3144.6521 Red. masses -- 6.6501 8.8659 1.0978 Frc consts -- 11.1840 15.4596 6.3961 IR Inten -- 3.8915 0.0632 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.19 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 6 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 7 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 8 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.09 0.01 9 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.24 0.26 0.34 11 1 0.01 0.01 0.01 -0.03 0.03 0.19 -0.06 -0.24 0.38 12 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 13 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.24 0.26 -0.34 14 1 -0.01 0.01 -0.01 -0.03 -0.03 0.19 0.06 -0.24 -0.38 15 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 16 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 34 35 36 A A A Frequencies -- 3149.0911 3150.5895 3174.2120 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3907 6.3835 6.5812 IR Inten -- 3.0258 0.7740 7.6401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.04 0.05 6 1 -0.14 -0.13 0.18 -0.18 -0.17 0.24 -0.03 -0.03 0.04 7 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 8 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.04 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 -0.02 0.03 0.04 0.08 -0.09 -0.11 0.28 -0.30 -0.40 11 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.03 0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 14 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 16 1 0.16 0.18 -0.53 0.14 0.16 -0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.5987 3183.4710 3187.2449 Red. masses -- 1.0850 1.0858 1.0506 Frc consts -- 6.4425 6.4832 6.2884 IR Inten -- 12.3694 42.2490 18.2945 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.06 6 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 7 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 8 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 10 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 11 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 -0.01 -0.01 0.01 0.05 0.05 -0.07 -0.19 -0.18 0.29 14 1 0.00 0.02 0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 15 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8890 3197.8393 3198.5570 Red. masses -- 1.0518 1.0550 1.0504 Frc consts -- 6.3296 6.3564 6.3317 IR Inten -- 2.3806 4.3828 40.5260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 6 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 7 1 -0.05 0.46 -0.07 -0.07 0.60 -0.09 0.04 -0.37 0.05 8 1 0.05 0.47 0.07 -0.06 -0.61 -0.09 -0.04 -0.35 -0.05 9 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 10 1 0.14 -0.14 -0.21 -0.04 0.03 0.05 0.19 -0.18 -0.28 11 1 -0.05 -0.16 0.29 0.01 0.02 -0.04 -0.06 -0.20 0.35 12 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 13 1 -0.14 -0.14 0.21 -0.05 -0.04 0.06 -0.18 -0.18 0.27 14 1 0.05 -0.16 -0.28 0.01 -0.03 -0.06 0.06 -0.19 -0.34 15 1 0.08 -0.11 -0.26 -0.08 0.13 0.29 -0.06 0.08 0.20 16 1 -0.07 -0.11 0.25 -0.08 -0.12 0.29 0.06 0.09 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.33874 467.76412 735.29998 X 0.99964 -0.00046 -0.02693 Y 0.00046 1.00000 -0.00004 Z 0.02693 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18517 0.11779 Rotational constants (GHZ): 4.37684 3.85823 2.45443 1 imaginary frequencies ignored. Zero-point vibrational energy 371830.4 (Joules/Mol) 88.86961 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.48 354.85 392.11 561.26 607.38 (Kelvin) 727.97 906.06 986.17 1049.71 1175.15 1260.78 1318.40 1328.36 1350.22 1416.29 1428.12 1505.56 1566.16 1583.59 1584.29 1684.26 1738.43 1824.36 1947.75 1972.54 2004.37 2007.98 2135.41 2216.79 2430.83 2475.17 4524.45 4530.83 4532.99 4566.98 4567.53 4580.30 4585.73 4598.17 4600.97 4602.00 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.884 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.922 10.989 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.768 1.755 Vibration 3 0.676 1.724 1.580 Vibration 4 0.758 1.491 1.000 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207538D-51 -51.682903 -119.004281 Total V=0 0.287671D+14 13.458895 30.990252 Vib (Bot) 0.526721D-64 -64.278419 -148.006530 Vib (Bot) 1 0.138071D+01 0.140104 0.322601 Vib (Bot) 2 0.792595D+00 -0.100949 -0.232443 Vib (Bot) 3 0.708210D+00 -0.149838 -0.345015 Vib (Bot) 4 0.460192D+00 -0.337061 -0.776112 Vib (Bot) 5 0.415257D+00 -0.381683 -0.878859 Vib (Bot) 6 0.323108D+00 -0.490652 -1.129767 Vib (V=0) 0.730094D+01 0.863379 1.988003 Vib (V=0) 1 0.196846D+01 0.294126 0.677251 Vib (V=0) 2 0.143713D+01 0.157495 0.362646 Vib (V=0) 3 0.136693D+01 0.135745 0.312565 Vib (V=0) 4 0.117954D+01 0.071713 0.165126 Vib (V=0) 5 0.114995D+01 0.060680 0.139721 Vib (V=0) 6 0.109531D+01 0.039539 0.091041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134809D+06 5.129719 11.811615 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081617 -0.000020268 0.000023834 2 6 -0.000064180 0.000015240 -0.000021311 3 6 -0.000044261 -0.000010322 0.000005579 4 6 0.000059271 0.000006415 0.000008109 5 1 -0.000010029 0.000029971 -0.000009982 6 1 -0.000003313 0.000003169 -0.000017300 7 1 -0.000009789 -0.000004965 0.000006882 8 1 -0.000000603 0.000007784 0.000009518 9 6 -0.000033676 0.000079614 -0.000010337 10 1 0.000010617 0.000003160 0.000001461 11 1 -0.000001060 0.000012089 0.000002593 12 6 0.000047599 -0.000104248 0.000027093 13 1 0.000002905 0.000000053 -0.000000464 14 1 -0.000010222 -0.000004227 -0.000010514 15 1 0.000002979 -0.000019037 0.000000886 16 1 -0.000027854 0.000005573 -0.000016047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104248 RMS 0.000030036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115179 RMS 0.000021926 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.31306 0.00356 0.01183 0.01455 0.01850 Eigenvalues --- 0.02038 0.02126 0.02673 0.02757 0.03595 Eigenvalues --- 0.03895 0.04249 0.05079 0.06279 0.06567 Eigenvalues --- 0.06928 0.08853 0.09967 0.10421 0.11054 Eigenvalues --- 0.11542 0.11808 0.12698 0.13104 0.16393 Eigenvalues --- 0.25240 0.28895 0.32452 0.34431 0.34721 Eigenvalues --- 0.35004 0.35303 0.36483 0.36670 0.36813 Eigenvalues --- 0.37223 0.37733 0.45726 0.63589 0.71153 Eigenvalues --- 0.85744 1.069141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R13 A8 R1 R2 1 0.48921 -0.29702 0.26420 -0.25642 0.22954 D2 D13 R6 A10 A12 1 0.22381 -0.19202 -0.18474 -0.17866 0.16841 Angle between quadratic step and forces= 76.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100337 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 -0.00006 0.00000 -0.00013 -0.00013 2.61134 R2 2.64089 -0.00001 0.00000 -0.00004 -0.00004 2.64085 R3 2.08220 -0.00002 0.00000 -0.00002 -0.00002 2.08218 R4 2.07659 -0.00001 0.00000 0.00000 0.00000 2.07659 R5 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R6 2.61144 -0.00006 0.00000 -0.00010 -0.00010 2.61134 R7 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R8 4.00458 0.00001 0.00000 0.00024 0.00024 4.00483 R9 2.08019 -0.00002 0.00000 -0.00005 -0.00005 2.08015 R10 2.08214 0.00000 0.00000 0.00004 0.00004 2.08218 R11 2.07909 0.00001 0.00000 0.00002 0.00002 2.07911 R12 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R13 2.61316 0.00012 0.00000 0.00017 0.00017 2.61333 R14 4.47593 0.00001 0.00000 0.00035 0.00035 4.47628 R15 2.07912 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.11487 0.00005 0.00000 0.00020 0.00020 2.11507 A2 2.08803 0.00000 0.00000 0.00017 0.00017 2.08820 A3 2.06669 -0.00006 0.00000 -0.00034 -0.00034 2.06635 A4 2.09440 -0.00001 0.00000 -0.00002 -0.00002 2.09438 A5 2.11603 0.00002 0.00000 0.00012 0.00012 2.11615 A6 2.00268 -0.00001 0.00000 -0.00003 -0.00003 2.00265 A7 2.09447 0.00000 0.00000 -0.00009 -0.00009 2.09438 A8 1.73359 -0.00001 0.00000 0.00020 0.00020 1.73379 A9 2.11625 -0.00001 0.00000 -0.00011 -0.00011 2.11615 A10 1.77398 0.00001 0.00000 -0.00006 -0.00006 1.77392 A11 2.00254 0.00000 0.00000 0.00010 0.00010 2.00265 A12 2.11481 0.00005 0.00000 0.00026 0.00026 2.11507 A13 2.06647 -0.00002 0.00000 -0.00012 -0.00012 2.06635 A14 2.08831 -0.00002 0.00000 -0.00010 -0.00010 2.08820 A15 1.57354 0.00000 0.00000 0.00034 0.00034 1.57387 A16 1.58633 0.00000 0.00000 -0.00055 -0.00055 1.58578 A17 1.91847 0.00001 0.00000 0.00037 0.00037 1.91884 A18 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A19 2.09440 0.00000 0.00000 -0.00016 -0.00016 2.09424 A20 1.28746 0.00000 0.00000 -0.00034 -0.00034 1.28711 A21 2.09446 0.00000 0.00000 0.00009 0.00009 2.09455 A22 2.05791 -0.00001 0.00000 -0.00080 -0.00080 2.05711 A23 1.72049 0.00001 0.00000 0.00112 0.00112 1.72161 A24 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A25 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A26 2.01188 0.00000 0.00000 0.00011 0.00011 2.01199 D1 2.95149 -0.00001 0.00000 -0.00024 -0.00024 2.95126 D2 -0.60413 -0.00001 0.00000 -0.00006 -0.00006 -0.60419 D3 -0.01088 -0.00001 0.00000 -0.00034 -0.00034 -0.01123 D4 2.71668 -0.00001 0.00000 -0.00017 -0.00017 2.71651 D5 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D6 -2.96458 0.00000 0.00000 -0.00008 -0.00008 -2.96467 D7 2.96436 0.00000 0.00000 0.00030 0.00030 2.96467 D8 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D9 -2.95182 0.00000 0.00000 0.00056 0.00056 -2.95126 D10 0.01043 0.00001 0.00000 0.00080 0.00080 0.01123 D11 -1.04368 0.00001 0.00000 0.00059 0.00059 -1.04309 D12 1.91858 0.00001 0.00000 0.00082 0.00082 1.91940 D13 0.60340 0.00001 0.00000 0.00079 0.00079 0.60419 D14 -2.71754 0.00001 0.00000 0.00102 0.00102 -2.71651 D15 3.03938 -0.00001 0.00000 -0.00185 -0.00185 3.03753 D16 -1.23170 -0.00001 0.00000 -0.00186 -0.00186 -1.23356 D17 0.90666 0.00000 0.00000 -0.00191 -0.00191 0.90475 D18 -1.08915 -0.00001 0.00000 -0.00190 -0.00190 -1.09105 D19 0.92295 -0.00001 0.00000 -0.00190 -0.00190 0.92105 D20 3.06131 0.00000 0.00000 -0.00195 -0.00195 3.05936 D21 1.78417 0.00000 0.00000 0.00145 0.00145 1.78562 D22 -1.80245 0.00001 0.00000 0.00168 0.00168 -1.80077 D23 -0.00086 -0.00001 0.00000 0.00086 0.00086 0.00000 D24 2.69570 0.00000 0.00000 0.00109 0.00109 2.69679 D25 -2.69784 0.00000 0.00000 0.00104 0.00104 -2.69679 D26 -0.00128 0.00001 0.00000 0.00128 0.00128 0.00000 D27 1.32821 0.00000 0.00000 0.00108 0.00108 1.32929 D28 -2.25842 0.00001 0.00000 0.00131 0.00131 -2.25711 Item Value Threshold Converged? 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 13:28:33 2010.