Entering Link 1 = C:\G09W\l1.exe PID= 3440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Week_2\3ii_chex_ts_AM1_2.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; ------------------ Diels Alder TS AM1 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.26155 1.23728 -0.35256 C -0.71368 2.50548 -0.30761 H -0.97035 0.5029 -0.67377 H -1.73407 2.64505 -0.59784 C 1.43263 3.29735 1.95067 H 2.30825 3.90372 1.84814 H 0.93663 3.52796 2.87029 C 1.9522 1.83999 1.89901 H 3.01143 1.93135 1.77823 H 1.73428 1.29064 2.79099 C 1.11467 0.70261 0.06742 H 0.95678 -0.32955 0.30114 H 1.84136 0.79263 -0.71278 C 0.02402 3.76177 0.17586 H 0.62641 4.20046 -0.59198 H -0.7453 4.44464 0.47036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3471 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.535 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.535 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5481 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.313 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.313 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.7095 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 128.2933 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 115.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 115.7095 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 128.2933 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 115.9115 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.8497 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 104.8116 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 108.1226 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 112.7778 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 109.5063 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 111.5812 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 104.8116 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 112.7778 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 111.5812 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 109.8497 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 108.1226 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.5063 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 111.7173 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 105.2757 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 112.3394 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.7822 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 106.8645 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.9159 calculate D2E/DX2 analytically ! ! A25 A(2,14,5) 111.7173 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 112.3394 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 105.2757 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 106.8645 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.7822 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.9159 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 176.4646 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) -176.4646 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) 35.0216 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 155.3326 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -85.0636 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) -141.437 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -21.126 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 98.4778 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,5) -35.0216 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 85.0636 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -155.3326 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,5) 141.437 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -98.4778 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 21.126 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 119.4699 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) -116.7816 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -119.4699 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) 123.7485 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) 116.7816 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) -123.7485 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,2) 143.7249 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 20.4771 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) -99.2432 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,2) -96.6073 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 140.145 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) 20.4246 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,2) 28.9711 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -94.2767 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 146.003 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) -28.9711 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -146.003 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 94.2767 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) -143.7249 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) 99.2432 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -20.4771 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) 96.6073 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -20.4246 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -140.145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261547 1.237280 -0.352562 2 6 0 -0.713681 2.505476 -0.307610 3 1 0 -0.970353 0.502897 -0.673772 4 1 0 -1.734066 2.645046 -0.597843 5 6 0 1.432631 3.297348 1.950669 6 1 0 2.308247 3.903716 1.848137 7 1 0 0.936634 3.527965 2.870290 8 6 0 1.952203 1.839992 1.899013 9 1 0 3.011432 1.931345 1.778226 10 1 0 1.734279 1.290638 2.790988 11 6 0 1.114668 0.702610 0.067425 12 1 0 0.956777 -0.329546 0.301140 13 1 0 1.841362 0.792632 -0.712775 14 6 0 0.024025 3.761772 0.175857 15 1 0 0.626412 4.200461 -0.591984 16 1 0 -0.745301 4.444637 0.470362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347133 0.000000 3 H 1.070000 2.051897 0.000000 4 H 2.051897 1.070000 2.275484 0.000000 5 C 3.524059 3.214582 4.524487 4.116841 0.000000 6 H 4.307761 3.966657 5.354887 4.889516 1.070000 7 H 4.131543 3.723986 5.034681 4.465437 1.070000 8 C 3.214582 3.524059 4.116841 4.524487 1.548067 9 H 3.966657 4.307761 4.889516 5.354887 2.094830 10 H 3.723986 4.131543 4.465437 5.034681 2.196364 11 C 1.535001 2.594964 2.221839 3.511541 3.221859 12 H 2.089637 3.346395 2.314572 4.110597 4.012698 13 H 2.179379 3.102618 2.826872 4.028440 3.678940 14 C 2.594964 1.535001 3.511541 2.221839 2.312967 15 H 3.102618 2.179379 4.028440 2.826872 2.816148 16 H 3.346395 2.089637 4.110597 2.314572 2.872450 6 7 8 9 10 6 H 0.000000 7 H 1.751374 0.000000 8 C 2.094830 2.196364 0.000000 9 H 2.095138 2.836650 1.070000 0.000000 10 H 2.836650 2.376585 1.070000 1.751374 0.000000 11 C 3.852615 3.983764 2.312967 2.834491 2.854381 12 H 4.705336 4.634796 2.872450 3.393379 3.070643 13 H 4.056489 4.597710 2.816148 2.978392 3.540598 14 C 2.834491 2.854381 3.221859 3.852615 3.983764 15 H 2.978392 3.540598 3.678940 4.056489 4.597710 16 H 3.393379 3.070643 4.012698 4.705336 4.634796 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.752084 0.000000 14 C 3.249574 4.198167 3.592795 0.000000 15 H 3.592795 4.629015 3.619944 1.070000 0.000000 16 H 4.198167 5.071344 4.629015 1.070000 1.752084 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478968 1.432651 0.673567 2 6 0 0.478968 1.432651 -0.673567 3 1 0 1.079371 2.186944 1.137742 4 1 0 1.079371 2.186944 -1.137742 5 6 0 -0.211765 -1.705236 -0.774033 6 1 0 -1.135246 -2.171348 -1.047569 7 1 0 0.608540 -2.253315 -1.188293 8 6 0 -0.211765 -1.705236 0.774033 9 1 0 -1.135246 -2.171348 1.047569 10 1 0 0.608540 -2.253315 1.188293 11 6 0 -0.211765 0.445586 1.624787 12 1 0 0.347598 0.493561 2.535672 13 1 0 -1.232896 0.706155 1.809972 14 6 0 -0.211765 0.445586 -1.624787 15 1 0 -1.232896 0.706155 -1.809972 16 1 0 0.347598 0.493561 -2.535672 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9828185 2.9504625 1.8303451 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 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 135.0195596012 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 17 17 NBsUse= 34 1.00D-04 NBFU= 17 17 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=883444. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=2.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.264860235462 A.U. after 12 cycles Convg = 0.6123D-08 -V/T = 1.0126 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=803485. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 24 RMS=1.49D-02 Max=1.20D-01 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.53D-03 Max=3.14D-02 LinEq1: Iter= 2 NonCon= 24 RMS=6.10D-04 Max=7.27D-03 LinEq1: Iter= 3 NonCon= 24 RMS=1.02D-04 Max=8.91D-04 LinEq1: Iter= 4 NonCon= 24 RMS=1.33D-05 Max=1.01D-04 LinEq1: Iter= 5 NonCon= 7 RMS=1.73D-06 Max=1.13D-05 LinEq1: Iter= 6 NonCon= 0 RMS=2.07D-07 Max=1.13D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 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 -- -1.28293 -1.15264 -1.07330 -0.91758 -0.81625 Alpha occ. eigenvalues -- -0.68178 -0.59029 -0.55651 -0.51826 -0.49565 Alpha occ. eigenvalues -- -0.48183 -0.47434 -0.44587 -0.43581 -0.39523 Alpha occ. eigenvalues -- -0.33835 -0.31599 Alpha virt. eigenvalues -- 0.00015 0.02110 0.06882 0.15515 0.15746 Alpha virt. eigenvalues -- 0.16539 0.17036 0.17343 0.17915 0.18811 Alpha virt. eigenvalues -- 0.18878 0.18933 0.18959 0.19353 0.20022 Alpha virt. eigenvalues -- 0.21013 0.22190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167175 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887829 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887829 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162751 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924632 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.912210 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.162751 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.924632 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912210 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.118070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924121 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.903211 0.000000 0.000000 0.000000 14 C 0.000000 4.118070 0.000000 0.000000 15 H 0.000000 0.000000 0.903211 0.000000 16 H 0.000000 0.000000 0.000000 0.924121 Mulliken atomic charges: 1 1 C -0.167175 2 C -0.167175 3 H 0.112171 4 H 0.112171 5 C -0.162751 6 H 0.075368 7 H 0.087790 8 C -0.162751 9 H 0.075368 10 H 0.087790 11 C -0.118070 12 H 0.075879 13 H 0.096789 14 C -0.118070 15 H 0.096789 16 H 0.075879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055004 2 C -0.055004 5 C 0.000407 8 C 0.000407 11 C 0.054598 14 C 0.054598 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.167175 2 C -0.167175 3 H 0.112171 4 H 0.112171 5 C -0.162751 6 H 0.075368 7 H 0.087790 8 C -0.162751 9 H 0.075368 10 H 0.087790 11 C -0.118070 12 H 0.075879 13 H 0.096789 14 C -0.118070 15 H 0.096789 16 H 0.075879 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055004 2 C -0.055004 3 H 0.000000 4 H 0.000000 5 C 0.000407 6 H 0.000000 7 H 0.000000 8 C 0.000407 9 H 0.000000 10 H 0.000000 11 C 0.054598 12 H 0.000000 13 H 0.000000 14 C 0.054598 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= -0.0851 Y= -0.1334 Z= 0.0000 Tot= 0.1582 N-N= 1.350195596012D+02 E-N=-2.264935153734D+02 KE=-2.107067747422D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 23.175 7.834 79.906 0.000 0.000 61.602 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.068031281 0.020013833 0.032062960 2 6 0.066069793 0.025515637 0.032257972 3 1 -0.010449708 -0.022527977 -0.005213928 4 1 -0.022448163 0.011126656 -0.004021035 5 6 -0.015796421 -0.073073682 -0.058174701 6 1 0.009127395 0.027526205 -0.019618562 7 1 -0.027740321 0.005232235 0.007224673 8 6 -0.059717421 0.050120946 -0.053808049 9 1 0.024026026 -0.014263173 -0.021099792 10 1 -0.018022512 -0.022025384 0.006258523 11 6 -0.057834804 0.062117027 0.025041676 12 1 0.006307288 -0.021690535 0.023915026 13 1 0.023316675 0.016535778 -0.004736204 14 6 -0.004991254 -0.086104587 0.019787940 15 1 0.028406862 0.002258239 -0.005242273 16 1 -0.008284717 0.019238783 0.025365772 ------------------------------------------------------------------- Cartesian Forces: Max 0.086104587 RMS 0.033851084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088743593 RMS 0.020918175 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04186 -0.00966 -0.00091 -0.00045 0.00576 Eigenvalues --- 0.01354 0.01447 0.01800 0.02304 0.02613 Eigenvalues --- 0.02735 0.03226 0.03521 0.03870 0.03896 Eigenvalues --- 0.04081 0.04875 0.04979 0.05277 0.05603 Eigenvalues --- 0.05705 0.06995 0.07078 0.10393 0.10782 Eigenvalues --- 0.11533 0.12316 0.12818 0.28768 0.29976 Eigenvalues --- 0.30743 0.38586 0.38687 0.38714 0.38744 Eigenvalues --- 0.40570 0.41255 0.42089 0.42916 0.43127 Eigenvalues --- 0.43470 0.73021 Eigenvectors required to have negative eigenvalues: R12 R9 R8 D10 D15 1 -0.65542 -0.65542 0.13149 -0.10328 0.10328 D7 D12 D20 D18 R5 1 -0.08738 0.08738 0.08627 -0.08627 0.06841 RFO step: Lambda0=6.580984568D-02 Lambda=-1.20684587D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03580370 RMS(Int)= 0.00189855 Iteration 2 RMS(Cart)= 0.00238760 RMS(Int)= 0.00062903 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00062903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062903 ClnCor: largest displacement from symmetrization is 2.08D-01 for atom 16. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54571 -0.01344 0.00000 0.00616 0.00648 2.55219 R2 2.02201 0.02395 0.00000 0.01529 0.01529 2.03729 R3 2.90073 -0.06818 0.00000 -0.07570 -0.07547 2.82526 R4 2.02201 0.02395 0.00000 0.01491 0.01491 2.03691 R5 2.90073 -0.06818 0.00000 -0.06310 -0.06293 2.83780 R6 2.02201 0.02495 0.00000 0.01331 0.01331 2.03532 R7 2.02201 0.02020 0.00000 0.01084 0.01084 2.03285 R8 2.92542 -0.05909 0.00000 -0.08706 -0.08735 2.83807 R9 4.37087 -0.08874 0.00000 -0.04017 -0.04007 4.33081 R10 2.02201 0.02495 0.00000 0.01171 0.01171 2.03372 R11 2.02201 0.02020 0.00000 0.00849 0.00849 2.03050 R12 4.37087 -0.08874 0.00000 0.21578 0.21545 4.58632 R13 2.02201 0.02522 0.00000 0.01239 0.01239 2.03439 R14 2.02201 0.02068 0.00000 0.00745 0.00745 2.02946 R15 2.02201 0.02068 0.00000 0.00994 0.00994 2.03194 R16 2.02201 0.02522 0.00000 0.01391 0.01391 2.03592 A1 2.01951 0.00829 0.00000 -0.00359 -0.00357 2.01594 A2 2.23914 0.00025 0.00000 0.00262 0.00250 2.24164 A3 2.02304 -0.00857 0.00000 0.00033 0.00038 2.02341 A4 2.01951 0.00829 0.00000 -0.00374 -0.00363 2.01588 A5 2.23914 0.00025 0.00000 0.00980 0.00964 2.24878 A6 2.02304 -0.00857 0.00000 -0.00629 -0.00623 2.01680 A7 1.91724 0.00619 0.00000 0.01407 0.01215 1.92939 A8 1.82931 0.01049 0.00000 0.02846 0.02901 1.85832 A9 1.88709 -0.01509 0.00000 -0.04012 -0.04057 1.84653 A10 1.96834 0.00677 0.00000 0.02328 0.02308 1.99142 A11 1.91125 -0.01162 0.00000 -0.04062 -0.04057 1.87067 A12 1.94746 0.00339 0.00000 0.01547 0.01527 1.96273 A13 1.82931 0.01049 0.00000 0.03522 0.03442 1.86372 A14 1.96834 0.00677 0.00000 0.03832 0.03766 2.00601 A15 1.94746 0.00339 0.00000 -0.02263 -0.02331 1.92415 A16 1.91724 0.00619 0.00000 0.02146 0.01913 1.93637 A17 1.88709 -0.01509 0.00000 -0.04225 -0.04155 1.84555 A18 1.91125 -0.01162 0.00000 -0.02996 -0.02947 1.88178 A19 1.94983 -0.00417 0.00000 -0.03753 -0.03764 1.91219 A20 1.83741 0.01138 0.00000 0.02955 0.02881 1.86622 A21 1.96069 0.00975 0.00000 0.04598 0.04436 2.00505 A22 1.93351 -0.01329 0.00000 -0.01286 -0.01241 1.92110 A23 1.86514 -0.01110 0.00000 -0.04596 -0.04543 1.81970 A24 1.91839 0.00761 0.00000 0.02276 0.02103 1.93942 A25 1.94983 -0.00417 0.00000 0.01620 0.01653 1.96637 A26 1.96069 0.00975 0.00000 0.02444 0.02414 1.98483 A27 1.83741 0.01138 0.00000 0.01740 0.01784 1.85525 A28 1.86514 -0.01110 0.00000 -0.03505 -0.03505 1.83009 A29 1.93351 -0.01329 0.00000 -0.03485 -0.03557 1.89794 A30 1.91839 0.00761 0.00000 0.01214 0.01083 1.92922 D1 0.00000 0.00000 0.00000 -0.00611 -0.00643 -0.00643 D2 3.07989 -0.00091 0.00000 -0.01107 -0.01117 3.06872 D3 -3.07989 0.00091 0.00000 0.00717 0.00659 -3.07330 D4 0.00000 0.00000 0.00000 0.00222 0.00185 0.00185 D5 0.61124 0.00014 0.00000 0.00824 0.00801 0.61925 D6 2.71106 -0.01115 0.00000 -0.00955 -0.01027 2.70079 D7 -1.48464 0.01056 0.00000 0.06176 0.06301 -1.42163 D8 -2.46854 0.00054 0.00000 0.02166 0.02119 -2.44735 D9 -0.36872 -0.01075 0.00000 0.00387 0.00291 -0.36581 D10 1.71876 0.01096 0.00000 0.07518 0.07619 1.79495 D11 -0.61124 -0.00014 0.00000 -0.02652 -0.02721 -0.63845 D12 1.48464 -0.01056 0.00000 -0.04312 -0.04365 1.44099 D13 -2.71106 0.01115 0.00000 -0.00411 -0.00444 -2.71551 D14 2.46854 -0.00054 0.00000 -0.03140 -0.03187 2.43667 D15 -1.71876 -0.01096 0.00000 -0.04801 -0.04831 -1.76708 D16 0.36872 0.01075 0.00000 -0.00899 -0.00911 0.35961 D17 0.00000 0.00000 0.00000 0.01641 0.01584 0.01584 D18 2.08514 0.01778 0.00000 0.08540 0.08626 2.17140 D19 -2.03822 0.01014 0.00000 0.05736 0.05721 -1.98102 D20 -2.08514 -0.01778 0.00000 -0.03122 -0.03220 -2.11734 D21 0.00000 0.00000 0.00000 0.03778 0.03823 0.03823 D22 2.15982 -0.00764 0.00000 0.00973 0.00917 2.16899 D23 2.03822 -0.01014 0.00000 -0.00701 -0.00774 2.03048 D24 -2.15982 0.00764 0.00000 0.06198 0.06268 -2.09713 D25 0.00000 0.00000 0.00000 0.03394 0.03363 0.03363 D26 2.50847 0.00636 0.00000 0.00377 0.00294 2.51141 D27 0.35739 0.00433 0.00000 -0.01309 -0.01336 0.34404 D28 -1.73212 0.00941 0.00000 0.01333 0.01236 -1.71977 D29 -1.68612 -0.00185 0.00000 -0.02656 -0.02642 -1.71253 D30 2.44599 -0.00389 0.00000 -0.04342 -0.04271 2.40328 D31 0.35648 0.00120 0.00000 -0.01700 -0.01700 0.33948 D32 0.50564 0.00074 0.00000 -0.01539 -0.01598 0.48966 D33 -1.64544 -0.00130 0.00000 -0.03224 -0.03228 -1.67772 D34 2.54823 0.00379 0.00000 -0.00583 -0.00657 2.54166 D35 -0.50564 -0.00074 0.00000 -0.03585 -0.03583 -0.54147 D36 -2.54823 -0.00379 0.00000 -0.04085 -0.04065 -2.58888 D37 1.64544 0.00130 0.00000 -0.03307 -0.03254 1.61290 D38 -2.50847 -0.00636 0.00000 -0.04121 -0.04136 -2.54983 D39 1.73212 -0.00941 0.00000 -0.04621 -0.04618 1.68594 D40 -0.35739 -0.00433 0.00000 -0.03844 -0.03806 -0.39546 D41 1.68612 0.00185 0.00000 -0.02471 -0.02505 1.66107 D42 -0.35648 -0.00120 0.00000 -0.02971 -0.02987 -0.38634 D43 -2.44599 0.00389 0.00000 -0.02193 -0.02175 -2.46774 Item Value Threshold Converged? Maximum Force 0.088744 0.000450 NO RMS Force 0.020918 0.000300 NO Maximum Displacement 0.114101 0.001800 NO RMS Displacement 0.037092 0.001200 NO Predicted change in Energy=-1.409856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252326 1.227159 -0.362610 2 6 0 -0.695055 2.500865 -0.287269 3 1 0 -0.984956 0.498473 -0.670097 4 1 0 -1.730220 2.648598 -0.548897 5 6 0 1.438597 3.294147 1.943835 6 1 0 2.298709 3.924919 1.794309 7 1 0 0.917062 3.573630 2.842223 8 6 0 1.942549 1.879382 1.942210 9 1 0 3.009232 1.929610 1.808539 10 1 0 1.691520 1.308070 2.816921 11 6 0 1.091860 0.687038 0.007045 12 1 0 0.956724 -0.354232 0.244672 13 1 0 1.852422 0.817994 -0.739779 14 6 0 0.035068 3.725493 0.184224 15 1 0 0.663008 4.170635 -0.566589 16 1 0 -0.720471 4.422486 0.506823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350561 0.000000 3 H 1.078090 2.059169 0.000000 4 H 2.058972 1.077888 2.278848 0.000000 5 C 3.528647 3.187411 4.530126 4.083117 0.000000 6 H 4.293948 3.914526 5.347550 4.832378 1.077044 7 H 4.140574 3.680144 5.040898 4.400395 1.075737 8 C 3.248856 3.509098 4.159488 4.504058 1.501842 9 H 3.980589 4.294238 4.913789 5.341989 2.084984 10 H 3.727533 4.093225 4.469706 4.983378 2.184205 11 C 1.495062 2.563133 2.192542 3.481512 3.266251 12 H 2.081199 3.341094 2.309551 4.106873 4.053396 13 H 2.177070 3.086496 2.856162 4.027762 3.674829 14 C 2.573577 1.501698 3.490555 2.193948 2.291765 15 H 3.089255 2.170365 4.026323 2.836274 2.769837 16 H 3.344427 2.079388 4.105238 2.298003 2.828379 6 7 8 9 10 6 H 0.000000 7 H 1.769315 0.000000 8 C 2.081573 2.175344 0.000000 9 H 2.118089 2.854554 1.076199 0.000000 10 H 2.874423 2.394407 1.074492 1.771867 0.000000 11 C 3.890330 4.049839 2.426977 2.909584 2.939503 12 H 4.744832 4.709240 2.973637 3.445925 3.149546 13 H 4.034074 4.615102 2.885781 3.011283 3.593909 14 C 2.784998 2.804627 3.183885 3.835263 3.939399 15 H 2.882661 3.470008 3.630583 4.020969 4.549753 16 H 3.319735 2.975931 3.952137 4.671143 4.566601 11 12 13 14 15 11 C 0.000000 12 H 1.076555 0.000000 13 H 1.073941 1.773565 0.000000 14 C 3.221864 4.182972 3.551071 0.000000 15 H 3.556461 4.606390 3.561587 1.075258 0.000000 16 H 4.181853 5.069393 4.600669 1.077362 1.769083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.545470 -0.575388 -0.184363 2 6 0 1.422325 0.769542 -0.188064 3 1 0 2.436494 -0.961246 -0.652838 4 1 0 2.231559 1.308369 -0.653518 5 6 0 -1.762031 0.652074 -0.112811 6 1 0 -2.380016 0.903674 0.732657 7 1 0 -2.149423 1.100824 -1.010453 8 6 0 -1.691865 -0.847452 -0.157820 9 1 0 -2.292755 -1.211282 0.657510 10 1 0 -1.999955 -1.287644 -1.088328 11 6 0 0.569615 -1.596685 0.305401 12 1 0 0.774016 -2.507776 -0.230421 13 1 0 0.581777 -1.760831 1.366654 14 6 0 0.278096 1.611954 0.297917 15 1 0 0.291046 1.788860 1.358443 16 1 0 0.337598 2.542784 -0.241272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0429768 2.9291975 1.8391808 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 135.2442339887 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=883444. SCF Done: E(RAM1) = 0.250490472294 A.U. after 22 cycles Convg = 0.5270D-08 -V/T = 1.0119 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 0.058007120 0.013464941 0.024409702 2 6 0.054061759 0.023797182 0.024953202 3 1 -0.009614846 -0.018172026 -0.002110634 4 1 -0.018813868 0.008462245 -0.000694099 5 6 -0.011448300 -0.061790935 -0.044795713 6 1 0.004409056 0.023636903 -0.019246216 7 1 -0.025291532 0.004992614 0.003209341 8 6 -0.045517137 0.045796820 -0.042373688 9 1 0.018445765 -0.015582019 -0.019805484 10 1 -0.016998385 -0.019901639 0.002050478 11 6 -0.051132608 0.048127534 0.018369349 12 1 0.007612870 -0.017421768 0.020045998 13 1 0.020624466 0.016691778 0.000189416 14 6 -0.005887023 -0.069188348 0.015804237 15 1 0.026028982 0.000579801 -0.001544014 16 1 -0.004486318 0.016506918 0.021538125 ------------------------------------------------------------------- Cartesian Forces: Max 0.069188348 RMS 0.027972843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078215671 RMS 0.017851422 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05480 -0.00875 -0.00058 0.00030 0.00576 Eigenvalues --- 0.01351 0.01447 0.01800 0.02304 0.02612 Eigenvalues --- 0.02730 0.03225 0.03523 0.03867 0.03892 Eigenvalues --- 0.04076 0.04873 0.04971 0.05319 0.05591 Eigenvalues --- 0.05767 0.06992 0.07073 0.10368 0.10772 Eigenvalues --- 0.11532 0.12314 0.12816 0.28861 0.29957 Eigenvalues --- 0.30735 0.38586 0.38687 0.38714 0.38744 Eigenvalues --- 0.40572 0.41255 0.42089 0.42907 0.43126 Eigenvalues --- 0.43459 0.72942 Eigenvectors required to have negative eigenvalues: R12 R9 R8 D10 D15 1 -0.70211 -0.58329 0.12863 -0.12325 0.10985 D7 D18 D12 D20 A23 1 -0.10422 -0.10387 0.09372 0.08976 0.07183 RFO step: Lambda0=4.536874593D-02 Lambda=-1.04402626D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.04287860 RMS(Int)= 0.00119260 Iteration 2 RMS(Cart)= 0.00112689 RMS(Int)= 0.00065615 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00065615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55219 -0.00780 0.00000 0.00981 0.01008 2.56227 R2 2.03729 0.01942 0.00000 0.01360 0.01360 2.05089 R3 2.82526 -0.05564 0.00000 -0.06935 -0.06929 2.75597 R4 2.03691 0.01940 0.00000 0.01311 0.01311 2.05003 R5 2.83780 -0.05589 0.00000 -0.05602 -0.05575 2.78204 R6 2.03532 0.02004 0.00000 0.01216 0.01216 2.04747 R7 2.03285 0.01624 0.00000 0.00964 0.00964 2.04248 R8 2.83807 -0.04836 0.00000 -0.07593 -0.07617 2.76190 R9 4.33081 -0.07822 0.00000 -0.10319 -0.10305 4.22776 R10 2.03372 0.02002 0.00000 0.00975 0.00975 2.04347 R11 2.03050 0.01622 0.00000 0.00732 0.00732 2.03782 R12 4.58632 -0.07559 0.00000 0.20262 0.20229 4.78861 R13 2.03439 0.02032 0.00000 0.01091 0.01091 2.04531 R14 2.02946 0.01651 0.00000 0.00609 0.00609 2.03554 R15 2.03194 0.01652 0.00000 0.00879 0.00879 2.04073 R16 2.03592 0.02027 0.00000 0.01272 0.01272 2.04864 A1 2.01594 0.00660 0.00000 -0.00309 -0.00312 2.01282 A2 2.24164 -0.00001 0.00000 -0.00100 -0.00104 2.24060 A3 2.02341 -0.00665 0.00000 0.00332 0.00333 2.02674 A4 2.01588 0.00655 0.00000 -0.00379 -0.00387 2.01201 A5 2.24878 0.00014 0.00000 0.00698 0.00718 2.25596 A6 2.01680 -0.00673 0.00000 -0.00353 -0.00366 2.01314 A7 1.92939 0.00466 0.00000 0.01048 0.00864 1.93802 A8 1.85832 0.01007 0.00000 0.02559 0.02578 1.88410 A9 1.84653 -0.01472 0.00000 -0.04180 -0.04189 1.80464 A10 1.99142 0.00683 0.00000 0.02420 0.02422 2.01564 A11 1.87067 -0.01175 0.00000 -0.03766 -0.03780 1.83288 A12 1.96273 0.00360 0.00000 0.01513 0.01490 1.97762 A13 1.86372 0.01003 0.00000 0.03661 0.03574 1.89947 A14 2.00601 0.00665 0.00000 0.03503 0.03412 2.04012 A15 1.92415 0.00293 0.00000 -0.02010 -0.02068 1.90347 A16 1.93637 0.00461 0.00000 0.01917 0.01663 1.95300 A17 1.84555 -0.01460 0.00000 -0.04259 -0.04207 1.80348 A18 1.88178 -0.01123 0.00000 -0.03437 -0.03363 1.84815 A19 1.91219 -0.00463 0.00000 -0.04411 -0.04408 1.86811 A20 1.86622 0.01025 0.00000 0.02980 0.02892 1.89514 A21 2.00505 0.00940 0.00000 0.04540 0.04310 2.04816 A22 1.92110 -0.01150 0.00000 -0.00560 -0.00491 1.91619 A23 1.81970 -0.01106 0.00000 -0.05022 -0.04965 1.77005 A24 1.93942 0.00581 0.00000 0.02025 0.01847 1.95790 A25 1.96637 -0.00341 0.00000 0.01612 0.01633 1.98270 A26 1.98483 0.00951 0.00000 0.02566 0.02562 2.01045 A27 1.85525 0.01041 0.00000 0.01651 0.01666 1.87190 A28 1.83009 -0.01112 0.00000 -0.03343 -0.03354 1.79654 A29 1.89794 -0.01243 0.00000 -0.03720 -0.03769 1.86026 A30 1.92922 0.00599 0.00000 0.00940 0.00806 1.93729 D1 -0.00643 -0.00019 0.00000 -0.00929 -0.00956 -0.01599 D2 3.06872 -0.00143 0.00000 -0.01608 -0.01633 3.05239 D3 -3.07330 0.00110 0.00000 0.00373 0.00331 -3.06999 D4 0.00185 -0.00014 0.00000 -0.00305 -0.00346 -0.00161 D5 0.61925 0.00008 0.00000 0.00619 0.00564 0.62490 D6 2.70079 -0.01027 0.00000 -0.00745 -0.00832 2.69247 D7 -1.42163 0.01143 0.00000 0.07217 0.07341 -1.34823 D8 -2.44735 0.00089 0.00000 0.01950 0.01884 -2.42851 D9 -0.36581 -0.00946 0.00000 0.00586 0.00488 -0.36093 D10 1.79495 0.01224 0.00000 0.08548 0.08660 1.88155 D11 -0.63845 -0.00070 0.00000 -0.04828 -0.04871 -0.68717 D12 1.44099 -0.01090 0.00000 -0.06165 -0.06190 1.37909 D13 -2.71551 0.00976 0.00000 -0.02248 -0.02253 -2.73804 D14 2.43667 -0.00152 0.00000 -0.05507 -0.05549 2.38118 D15 -1.76708 -0.01172 0.00000 -0.06844 -0.06868 -1.83575 D16 0.35961 0.00894 0.00000 -0.02927 -0.02930 0.33031 D17 0.01584 -0.00031 0.00000 -0.02523 -0.02576 -0.00993 D18 2.17140 0.01768 0.00000 0.05068 0.05158 2.22298 D19 -1.98102 0.00997 0.00000 0.01506 0.01525 -1.96577 D20 -2.11734 -0.01772 0.00000 -0.07207 -0.07297 -2.19031 D21 0.03823 0.00027 0.00000 0.00385 0.00437 0.04260 D22 2.16899 -0.00744 0.00000 -0.03177 -0.03196 2.13703 D23 2.03048 -0.01010 0.00000 -0.05226 -0.05284 1.97764 D24 -2.09713 0.00789 0.00000 0.02365 0.02450 -2.07263 D25 0.03363 0.00018 0.00000 -0.01196 -0.01183 0.02181 D26 2.51141 0.00616 0.00000 0.04794 0.04746 2.55887 D27 0.34404 0.00404 0.00000 0.02926 0.02910 0.37314 D28 -1.71977 0.00895 0.00000 0.05397 0.05307 -1.66670 D29 -1.71253 -0.00153 0.00000 0.02085 0.02132 -1.69121 D30 2.40328 -0.00365 0.00000 0.00217 0.00297 2.40625 D31 0.33948 0.00127 0.00000 0.02688 0.02693 0.36641 D32 0.48966 0.00102 0.00000 0.03443 0.03432 0.52398 D33 -1.67772 -0.00110 0.00000 0.01574 0.01596 -1.66176 D34 2.54166 0.00382 0.00000 0.04045 0.03993 2.58159 D35 -0.54147 -0.00097 0.00000 -0.00416 -0.00443 -0.54590 D36 -2.58888 -0.00392 0.00000 -0.01088 -0.01086 -2.59974 D37 1.61290 0.00116 0.00000 -0.00371 -0.00314 1.60976 D38 -2.54983 -0.00625 0.00000 -0.01433 -0.01451 -2.56434 D39 1.68594 -0.00920 0.00000 -0.02106 -0.02094 1.66500 D40 -0.39546 -0.00412 0.00000 -0.01389 -0.01322 -0.40868 D41 1.66107 0.00158 0.00000 0.00268 0.00222 1.66329 D42 -0.38634 -0.00137 0.00000 -0.00405 -0.00421 -0.39055 D43 -2.46774 0.00372 0.00000 0.00313 0.00351 -2.46424 Item Value Threshold Converged? Maximum Force 0.078216 0.000450 NO RMS Force 0.017851 0.000300 NO Maximum Displacement 0.138254 0.001800 NO RMS Displacement 0.043330 0.001200 NO Predicted change in Energy=-1.855303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247099 1.214177 -0.364765 2 6 0 -0.669619 2.498237 -0.259327 3 1 0 -1.010083 0.496140 -0.647818 4 1 0 -1.718085 2.660980 -0.485345 5 6 0 1.417709 3.291120 1.937086 6 1 0 2.251282 3.961899 1.766402 7 1 0 0.849490 3.591557 2.806035 8 6 0 1.937300 1.925388 1.966767 9 1 0 3.005491 1.954651 1.801087 10 1 0 1.679575 1.324024 2.823977 11 6 0 1.067193 0.664885 -0.051978 12 1 0 0.953786 -0.383569 0.191579 13 1 0 1.856586 0.833592 -0.765191 14 6 0 0.068654 3.687420 0.196910 15 1 0 0.736169 4.121842 -0.532405 16 1 0 -0.664627 4.411927 0.532547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355895 0.000000 3 H 1.085284 2.067664 0.000000 4 H 2.066780 1.084827 2.283462 0.000000 5 C 3.519062 3.132065 4.515287 4.012288 0.000000 6 H 4.281793 3.844157 5.336333 4.745380 1.083477 7 H 4.111984 3.591585 4.996871 4.276868 1.080837 8 C 3.273142 3.475583 4.191166 4.462711 1.461533 9 H 3.977254 4.248202 4.924350 5.295171 2.079831 10 H 3.727226 4.050216 4.469118 4.927795 2.173618 11 C 1.458396 2.533907 2.167620 3.453979 3.313056 12 H 2.074713 3.338198 2.309818 4.106872 4.094552 13 H 2.175012 3.067353 2.888848 4.024417 3.678907 14 C 2.555799 1.472194 3.472968 2.170596 2.237234 15 H 3.073993 2.164926 4.025970 2.856518 2.693136 16 H 3.347402 2.071062 4.104387 2.282913 2.750466 6 7 8 9 10 6 H 0.000000 7 H 1.784100 0.000000 8 C 2.070291 2.159588 0.000000 9 H 2.144546 2.887511 1.081359 0.000000 10 H 2.898914 2.414760 1.078365 1.789427 0.000000 11 C 3.947008 4.096466 2.534025 2.975625 3.013402 12 H 4.800693 4.758979 3.074065 3.502468 3.220584 13 H 4.043643 4.623231 2.943149 3.026968 3.626842 14 C 2.702316 2.725148 3.119133 3.768406 3.883580 15 H 2.757837 3.382193 3.537370 3.910464 4.470247 16 H 3.198038 2.852071 3.874259 4.595342 4.503452 11 12 13 14 15 11 C 0.000000 12 H 1.082330 0.000000 13 H 1.077162 1.792188 0.000000 14 C 3.192920 4.166106 3.502381 0.000000 15 H 3.505844 4.568396 3.481683 1.079907 0.000000 16 H 4.169075 5.072702 4.565646 1.084096 1.783396 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 1.590211 -0.451623 -0.191824 2 6 0 1.316777 0.876412 -0.189450 3 1 0 2.506072 -0.736132 -0.699855 4 1 0 2.053403 1.501944 -0.682343 5 6 0 -1.793183 0.512873 -0.113159 6 1 0 -2.410293 0.754093 0.744110 7 1 0 -2.178199 0.975464 -1.010923 8 6 0 -1.646169 -0.940222 -0.167767 9 1 0 -2.182131 -1.376769 0.663803 10 1 0 -1.892031 -1.420572 -1.101409 11 6 0 0.767499 -1.546328 0.309859 12 1 0 1.031339 -2.449367 -0.225254 13 1 0 0.742266 -1.698083 1.375979 14 6 0 0.125762 1.581436 0.312327 15 1 0 0.091852 1.722303 1.382470 16 1 0 0.072342 2.531825 -0.206490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1205074 2.9287571 1.8609920 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 135.6661613802 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=883444. SCF Done: E(RAM1) = 0.231435919338 A.U. after 15 cycles Convg = 0.4501D-08 -V/T = 1.0109 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 0.050615957 0.004984725 0.017114020 2 6 0.043017732 0.026321681 0.018530678 3 1 -0.009039666 -0.014397095 0.001628933 4 1 -0.015653524 0.005919656 0.002858797 5 6 -0.002438332 -0.051030648 -0.029731215 6 1 0.000469684 0.020304512 -0.018497770 7 1 -0.023332495 0.003790765 -0.000552827 8 6 -0.032195811 0.043297425 -0.026117652 9 1 0.013426587 -0.015976326 -0.019231190 10 1 -0.015793348 -0.018476819 -0.001604766 11 6 -0.046806222 0.033088451 0.007165571 12 1 0.008371129 -0.013910716 0.015803709 13 1 0.018652437 0.017109512 0.005209345 14 6 -0.012045381 -0.053748104 0.007802137 15 1 0.024301488 -0.001640648 0.002157605 16 1 -0.001550235 0.014363629 0.017464625 ------------------------------------------------------------------- Cartesian Forces: Max 0.053748104 RMS 0.022762740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062608755 RMS 0.014714543 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08270 -0.00430 0.00002 0.00415 0.00578 Eigenvalues --- 0.01359 0.01446 0.01799 0.02304 0.02607 Eigenvalues --- 0.02724 0.03222 0.03545 0.03871 0.03881 Eigenvalues --- 0.04061 0.04862 0.04948 0.05354 0.05554 Eigenvalues --- 0.06062 0.06986 0.07061 0.10299 0.10710 Eigenvalues --- 0.11528 0.12308 0.12810 0.28932 0.29905 Eigenvalues --- 0.30713 0.38586 0.38686 0.38714 0.38744 Eigenvalues --- 0.40578 0.41255 0.42088 0.42897 0.43123 Eigenvalues --- 0.43440 0.72764 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D15 1 0.72441 0.49939 0.15585 0.13454 -0.13051 R8 D20 D12 D18 A23 1 -0.12553 -0.11383 -0.11317 0.11139 -0.08831 RFO step: Lambda0=1.588426395D-02 Lambda=-8.89600037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.05532714 RMS(Int)= 0.00203208 Iteration 2 RMS(Cart)= 0.00175753 RMS(Int)= 0.00120321 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00120321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56227 0.00043 0.00000 0.01905 0.01928 2.58155 R2 2.05089 0.01546 0.00000 0.01606 0.01606 2.06695 R3 2.75597 -0.04468 0.00000 -0.07376 -0.07360 2.68237 R4 2.05003 0.01542 0.00000 0.01630 0.01630 2.06632 R5 2.78204 -0.04621 0.00000 -0.09003 -0.08991 2.69214 R6 2.04747 0.01585 0.00000 0.01268 0.01268 2.06016 R7 2.04248 0.01288 0.00000 0.00947 0.00947 2.05195 R8 2.76190 -0.03834 0.00000 -0.09151 -0.09176 2.67013 R9 4.22776 -0.06261 0.00000 0.10671 0.10633 4.33409 R10 2.04347 0.01578 0.00000 0.01401 0.01401 2.05748 R11 2.03782 0.01280 0.00000 0.01123 0.01123 2.04905 R12 4.78861 -0.05841 0.00000 -0.10474 -0.10453 4.68408 R13 2.04531 0.01615 0.00000 0.01531 0.01531 2.06062 R14 2.03554 0.01290 0.00000 0.00988 0.00988 2.04542 R15 2.04073 0.01290 0.00000 0.00821 0.00821 2.04894 R16 2.04864 0.01605 0.00000 0.01387 0.01387 2.06251 A1 2.01282 0.00483 0.00000 -0.00398 -0.00359 2.00922 A2 2.24060 0.00019 0.00000 0.00191 0.00117 2.24177 A3 2.02674 -0.00512 0.00000 0.00111 0.00139 2.02813 A4 2.01201 0.00494 0.00000 -0.00309 -0.00280 2.00921 A5 2.25596 -0.00001 0.00000 -0.00748 -0.00830 2.24765 A6 2.01314 -0.00501 0.00000 0.00937 0.00973 2.02287 A7 1.93802 0.00335 0.00000 0.02053 0.01567 1.95370 A8 1.88410 0.00966 0.00000 0.04749 0.04602 1.93013 A9 1.80464 -0.01429 0.00000 -0.06338 -0.06252 1.74212 A10 2.01564 0.00686 0.00000 0.04733 0.04587 2.06151 A11 1.83288 -0.01173 0.00000 -0.05189 -0.05089 1.78199 A12 1.97762 0.00349 0.00000 -0.01383 -0.01449 1.96313 A13 1.89947 0.00944 0.00000 0.04011 0.04002 1.93948 A14 2.04012 0.00650 0.00000 0.03490 0.03424 2.07436 A15 1.90347 0.00258 0.00000 0.01493 0.01468 1.91815 A16 1.95300 0.00322 0.00000 0.01360 0.00920 1.96220 A17 1.80348 -0.01416 0.00000 -0.06453 -0.06457 1.73891 A18 1.84815 -0.01100 0.00000 -0.05503 -0.05487 1.79328 A19 1.86811 -0.00524 0.00000 -0.00499 -0.00498 1.86312 A20 1.89514 0.00891 0.00000 0.02645 0.02603 1.92117 A21 2.04816 0.00921 0.00000 0.04430 0.04309 2.09125 A22 1.91619 -0.00928 0.00000 -0.03311 -0.03344 1.88275 A23 1.77005 -0.01138 0.00000 -0.05792 -0.05720 1.71285 A24 1.95790 0.00420 0.00000 0.01254 0.00956 1.96745 A25 1.98270 -0.00284 0.00000 -0.04453 -0.04452 1.93818 A26 2.01045 0.00942 0.00000 0.06117 0.05803 2.06848 A27 1.87190 0.00936 0.00000 0.04037 0.03865 1.91056 A28 1.79654 -0.01132 0.00000 -0.06494 -0.06401 1.73253 A29 1.86026 -0.01137 0.00000 -0.02319 -0.02212 1.83814 A30 1.93729 0.00458 0.00000 0.02241 0.01878 1.95607 D1 -0.01599 -0.00025 0.00000 0.00573 0.00616 -0.00983 D2 3.05239 -0.00188 0.00000 -0.01509 -0.01440 3.03799 D3 -3.06999 0.00142 0.00000 0.01958 0.01993 -3.05006 D4 -0.00161 -0.00021 0.00000 -0.00124 -0.00063 -0.00224 D5 0.62490 0.00019 0.00000 0.05726 0.05772 0.68262 D6 2.69247 -0.00891 0.00000 0.02945 0.02909 2.72156 D7 -1.34823 0.01300 0.00000 0.10886 0.11003 -1.23819 D8 -2.42851 0.00144 0.00000 0.07141 0.07183 -2.35668 D9 -0.36093 -0.00766 0.00000 0.04361 0.04320 -0.31774 D10 1.88155 0.01425 0.00000 0.12301 0.12414 2.00569 D11 -0.68717 -0.00136 0.00000 -0.03876 -0.03792 -0.72509 D12 1.37909 -0.01161 0.00000 -0.11391 -0.11590 1.26319 D13 -2.73804 0.00819 0.00000 -0.01082 -0.00927 -2.74731 D14 2.38118 -0.00265 0.00000 -0.06002 -0.05906 2.32212 D15 -1.83575 -0.01290 0.00000 -0.13517 -0.13704 -1.97279 D16 0.33031 0.00690 0.00000 -0.03208 -0.03041 0.29990 D17 -0.00993 -0.00062 0.00000 -0.00045 0.00013 -0.00980 D18 2.22298 0.01783 0.00000 0.08385 0.08550 2.30848 D19 -1.96577 0.00986 0.00000 0.04721 0.04819 -1.91758 D20 -2.19031 -0.01786 0.00000 -0.10048 -0.10209 -2.29240 D21 0.04260 0.00059 0.00000 -0.01618 -0.01672 0.02588 D22 2.13703 -0.00738 0.00000 -0.05282 -0.05403 2.08301 D23 1.97764 -0.01018 0.00000 -0.05598 -0.05638 1.92126 D24 -2.07263 0.00828 0.00000 0.02831 0.02899 -2.04364 D25 0.02181 0.00030 0.00000 -0.00832 -0.00832 0.01349 D26 2.55887 0.00587 0.00000 0.05507 0.05489 2.61376 D27 0.37314 0.00375 0.00000 0.05072 0.04977 0.42291 D28 -1.66670 0.00836 0.00000 0.06432 0.06377 -1.60292 D29 -1.69121 -0.00108 0.00000 0.03059 0.03140 -1.65981 D30 2.40625 -0.00320 0.00000 0.02623 0.02628 2.43252 D31 0.36641 0.00141 0.00000 0.03983 0.04028 0.40669 D32 0.52398 0.00127 0.00000 0.04329 0.04346 0.56744 D33 -1.66176 -0.00085 0.00000 0.03894 0.03834 -1.62342 D34 2.58159 0.00376 0.00000 0.05254 0.05234 2.63394 D35 -0.54590 -0.00127 0.00000 -0.03363 -0.03331 -0.57921 D36 -2.59974 -0.00394 0.00000 -0.04456 -0.04374 -2.64348 D37 1.60976 0.00117 0.00000 -0.01452 -0.01455 1.59521 D38 -2.56434 -0.00612 0.00000 -0.05373 -0.05266 -2.61700 D39 1.66500 -0.00879 0.00000 -0.06467 -0.06309 1.60192 D40 -0.40868 -0.00368 0.00000 -0.03463 -0.03390 -0.44258 D41 1.66329 0.00119 0.00000 -0.01717 -0.01807 1.64522 D42 -0.39055 -0.00148 0.00000 -0.02810 -0.02850 -0.41905 D43 -2.46424 0.00362 0.00000 0.00193 0.00069 -2.46354 Item Value Threshold Converged? Maximum Force 0.062609 0.000450 NO RMS Force 0.014715 0.000300 NO Maximum Displacement 0.190135 0.001800 NO RMS Displacement 0.055586 0.001200 NO Predicted change in Energy=-3.143859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225256 1.224947 -0.323827 2 6 0 -0.663262 2.516245 -0.240634 3 1 0 -0.999296 0.485675 -0.549000 4 1 0 -1.733035 2.655919 -0.418714 5 6 0 1.415965 3.249375 1.944799 6 1 0 2.221331 3.956343 1.744564 7 1 0 0.795928 3.566119 2.778039 8 6 0 1.906774 1.924384 1.945962 9 1 0 2.975175 1.901525 1.737587 10 1 0 1.630022 1.264602 2.760715 11 6 0 1.069382 0.712629 -0.047632 12 1 0 1.006701 -0.346028 0.206058 13 1 0 1.890127 0.934207 -0.717596 14 6 0 0.060584 3.680874 0.145659 15 1 0 0.800549 4.081027 -0.538397 16 1 0 -0.637966 4.446427 0.487976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366097 0.000000 3 H 1.093785 2.081160 0.000000 4 H 2.080885 1.093452 2.294626 0.000000 5 C 3.455225 3.104317 4.437405 3.981782 0.000000 6 H 4.210054 3.786261 5.261028 4.691256 1.090189 7 H 4.018143 3.513383 4.876593 4.176524 1.085846 8 C 3.191662 3.425870 4.091450 4.401709 1.412973 9 H 3.866515 4.186820 4.798909 5.233162 2.071418 10 H 3.599726 3.979178 4.298169 4.832668 2.156586 11 C 1.419451 2.508452 2.140632 3.430396 3.244223 12 H 2.065541 3.343788 2.299101 4.111956 4.014678 13 H 2.171274 3.041403 2.928886 4.022553 3.559941 14 C 2.516684 1.424618 3.437324 2.141523 2.293503 15 H 3.042287 2.163318 4.020711 2.909348 2.690102 16 H 3.347729 2.063278 4.110163 2.286303 2.788172 6 7 8 9 10 6 H 0.000000 7 H 1.803363 0.000000 8 C 2.066002 2.149796 0.000000 9 H 2.188746 2.933007 1.088772 0.000000 10 H 2.937291 2.448059 1.084309 1.806072 0.000000 11 C 3.880803 4.025121 2.478708 2.869238 2.916471 12 H 4.727867 4.686620 2.998695 3.357375 3.083656 13 H 3.912191 4.510399 2.841702 2.853236 3.503636 14 C 2.702075 2.735567 3.120059 3.767646 3.891019 15 H 2.691855 3.356173 3.470862 3.828751 4.416381 16 H 3.161452 2.841722 3.868091 4.592695 4.520302 11 12 13 14 15 11 C 0.000000 12 H 1.090432 0.000000 13 H 1.082392 1.809027 0.000000 14 C 3.140941 4.136995 3.411249 0.000000 15 H 3.414561 4.493944 3.334932 1.084252 0.000000 16 H 4.140430 5.074647 4.492255 1.091433 1.804518 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 1.521034 -0.530986 -0.199859 2 6 0 1.333982 0.822242 -0.197323 3 1 0 2.394496 -0.877947 -0.759364 4 1 0 2.085467 1.395740 -0.746874 5 6 0 -1.758231 0.555638 -0.134662 6 1 0 -2.335889 0.875793 0.732704 7 1 0 -2.067889 1.068697 -1.040170 8 6 0 -1.654195 -0.853058 -0.169920 9 1 0 -2.163688 -1.305514 0.679271 10 1 0 -1.861796 -1.369932 -1.100226 11 6 0 0.674489 -1.539927 0.329518 12 1 0 0.859787 -2.487689 -0.176896 13 1 0 0.574889 -1.651108 1.401567 14 6 0 0.244275 1.571411 0.332602 15 1 0 0.149778 1.656609 1.409363 16 1 0 0.196729 2.543430 -0.161506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1703113 3.0238135 1.9210691 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 136.5380913501 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=883444. SCF Done: E(RAM1) = 0.198528373646 A.U. after 14 cycles Convg = 0.7024D-08 -V/T = 1.0094 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 0.042800511 -0.009553504 0.008385101 2 6 0.027117191 0.032518410 0.010287926 3 1 -0.007447888 -0.009795786 0.006607916 4 1 -0.011706051 0.002415297 0.007216902 5 6 0.011540601 -0.037043835 -0.006653130 6 1 -0.004305900 0.016169739 -0.017897327 7 1 -0.021286327 0.002534045 -0.005593561 8 6 -0.014775297 0.037250373 -0.006373806 9 1 0.006794944 -0.015302390 -0.018811370 10 1 -0.014875644 -0.015760763 -0.006324220 11 6 -0.040437714 0.013803279 -0.005863592 12 1 0.009042344 -0.009199743 0.010882479 13 1 0.015356641 0.017758278 0.011056931 14 6 -0.022594660 -0.032689010 -0.007860969 15 1 0.022998932 -0.004853624 0.008679897 16 1 0.001778318 0.011749233 0.012260822 ------------------------------------------------------------------- Cartesian Forces: Max 0.042800511 RMS 0.017731815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038739268 RMS 0.011073702 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10437 -0.00876 0.00003 0.00578 0.00781 Eigenvalues --- 0.01409 0.01445 0.01799 0.02307 0.02601 Eigenvalues --- 0.02701 0.03213 0.03548 0.03841 0.03851 Eigenvalues --- 0.04032 0.04860 0.04890 0.05325 0.05471 Eigenvalues --- 0.06241 0.06979 0.07057 0.10147 0.10597 Eigenvalues --- 0.11517 0.12290 0.12793 0.29074 0.29829 Eigenvalues --- 0.30659 0.38586 0.38686 0.38714 0.38744 Eigenvalues --- 0.40587 0.41255 0.42087 0.42886 0.43115 Eigenvalues --- 0.43413 0.72270 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D15 D7 1 0.59941 0.56388 0.18480 -0.17566 0.16197 D12 D20 D18 R8 A23 1 -0.15284 -0.14482 0.13750 -0.12578 -0.10164 RFO step: Lambda0=2.727064757D-04 Lambda=-6.88249497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.04620567 RMS(Int)= 0.00485316 Iteration 2 RMS(Cart)= 0.00716511 RMS(Int)= 0.00056284 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00056282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58155 0.01505 0.00000 0.01919 0.01940 2.60095 R2 2.06695 0.01053 0.00000 0.00650 0.00650 2.07346 R3 2.68237 -0.03259 0.00000 -0.02985 -0.02967 2.65270 R4 2.06632 0.01059 0.00000 0.00688 0.00688 2.07320 R5 2.69214 -0.03191 0.00000 -0.04119 -0.04112 2.65102 R6 2.06016 0.01059 0.00000 0.00440 0.00440 2.06456 R7 2.05195 0.00860 0.00000 0.00301 0.00301 2.05496 R8 2.67013 -0.02490 0.00000 -0.03034 -0.03055 2.63958 R9 4.33409 -0.03780 0.00000 0.07993 0.07973 4.41382 R10 2.05748 0.01059 0.00000 0.00672 0.00672 2.06420 R11 2.04905 0.00863 0.00000 0.00574 0.00574 2.05479 R12 4.68408 -0.03874 0.00000 -0.24580 -0.24576 4.43832 R13 2.06062 0.01094 0.00000 0.00727 0.00727 2.06789 R14 2.04542 0.00844 0.00000 0.00569 0.00569 2.05111 R15 2.04894 0.00843 0.00000 0.00256 0.00256 2.05150 R16 2.06251 0.01095 0.00000 0.00524 0.00524 2.06775 A1 2.00922 0.00293 0.00000 -0.00173 -0.00178 2.00745 A2 2.24177 -0.00004 0.00000 -0.00011 0.00001 2.24178 A3 2.02813 -0.00305 0.00000 0.00118 0.00109 2.02922 A4 2.00921 0.00308 0.00000 -0.00042 -0.00047 2.00875 A5 2.24765 -0.00052 0.00000 -0.00954 -0.00955 2.23810 A6 2.02287 -0.00271 0.00000 0.00889 0.00887 2.03174 A7 1.95370 0.00175 0.00000 0.01221 0.01043 1.96413 A8 1.93013 0.00880 0.00000 0.02689 0.02608 1.95621 A9 1.74212 -0.01376 0.00000 -0.03930 -0.03890 1.70322 A10 2.06151 0.00672 0.00000 0.02691 0.02610 2.08761 A11 1.78199 -0.01150 0.00000 -0.02862 -0.02804 1.75395 A12 1.96313 0.00296 0.00000 -0.01497 -0.01527 1.94787 A13 1.93948 0.00844 0.00000 0.01810 0.01844 1.95793 A14 2.07436 0.00633 0.00000 0.01277 0.01290 2.08727 A15 1.91815 0.00326 0.00000 0.02801 0.02774 1.94589 A16 1.96220 0.00176 0.00000 0.00519 0.00373 1.96594 A17 1.73891 -0.01386 0.00000 -0.04002 -0.04012 1.69879 A18 1.79328 -0.01146 0.00000 -0.03720 -0.03728 1.75599 A19 1.86312 -0.00411 0.00000 0.02411 0.02431 1.88743 A20 1.92117 0.00725 0.00000 0.01290 0.01311 1.93429 A21 2.09125 0.00886 0.00000 0.01674 0.01677 2.10802 A22 1.88275 -0.00774 0.00000 -0.03431 -0.03471 1.84804 A23 1.71285 -0.01223 0.00000 -0.03371 -0.03384 1.67902 A24 1.96745 0.00265 0.00000 0.00323 0.00205 1.96950 A25 1.93818 -0.00393 0.00000 -0.04259 -0.04230 1.89588 A26 2.06848 0.00954 0.00000 0.03781 0.03527 2.10375 A27 1.91056 0.00792 0.00000 0.02564 0.02485 1.93540 A28 1.73253 -0.01218 0.00000 -0.05062 -0.05012 1.68241 A29 1.83814 -0.00861 0.00000 0.00169 0.00225 1.84039 A30 1.95607 0.00270 0.00000 0.01411 0.01275 1.96882 D1 -0.00983 0.00007 0.00000 0.01094 0.01107 0.00124 D2 3.03799 -0.00218 0.00000 -0.00309 -0.00280 3.03520 D3 -3.05006 0.00228 0.00000 0.01908 0.01915 -3.03091 D4 -0.00224 0.00003 0.00000 0.00505 0.00527 0.00304 D5 0.68262 0.00078 0.00000 0.02760 0.02789 0.71050 D6 2.72156 -0.00692 0.00000 0.00719 0.00733 2.72890 D7 -1.23819 0.01456 0.00000 0.04412 0.04428 -1.19392 D8 -2.35668 0.00272 0.00000 0.03595 0.03618 -2.32050 D9 -0.31774 -0.00498 0.00000 0.01555 0.01563 -0.30210 D10 2.00569 0.01650 0.00000 0.05248 0.05257 2.05827 D11 -0.72509 -0.00108 0.00000 0.00893 0.00927 -0.71581 D12 1.26319 -0.01381 0.00000 -0.06527 -0.06630 1.19688 D13 -2.74731 0.00695 0.00000 0.01618 0.01679 -2.73052 D14 2.32212 -0.00308 0.00000 -0.00562 -0.00519 2.31693 D15 -1.97279 -0.01581 0.00000 -0.07982 -0.08076 -2.05356 D16 0.29990 0.00494 0.00000 0.00163 0.00233 0.30223 D17 -0.00980 -0.00032 0.00000 0.01192 0.01234 0.00254 D18 2.30848 0.01832 0.00000 0.05325 0.05376 2.36224 D19 -1.91758 0.01006 0.00000 0.03518 0.03552 -1.88205 D20 -2.29240 -0.01841 0.00000 -0.05964 -0.06013 -2.35253 D21 0.02588 0.00023 0.00000 -0.01831 -0.01870 0.00717 D22 2.08301 -0.00803 0.00000 -0.03638 -0.03695 2.04606 D23 1.92126 -0.01029 0.00000 -0.02856 -0.02861 1.89265 D24 -2.04364 0.00835 0.00000 0.01277 0.01282 -2.03082 D25 0.01349 0.00009 0.00000 -0.00530 -0.00542 0.00806 D26 2.61376 0.00529 0.00000 0.01437 0.01476 2.62852 D27 0.42291 0.00315 0.00000 0.02013 0.01941 0.44231 D28 -1.60292 0.00763 0.00000 0.02377 0.02373 -1.57920 D29 -1.65981 -0.00058 0.00000 0.00651 0.00707 -1.65273 D30 2.43252 -0.00272 0.00000 0.01226 0.01172 2.44424 D31 0.40669 0.00176 0.00000 0.01591 0.01604 0.42273 D32 0.56744 0.00155 0.00000 0.01117 0.01154 0.57898 D33 -1.62342 -0.00059 0.00000 0.01692 0.01619 -1.60723 D34 2.63394 0.00389 0.00000 0.02057 0.02051 2.65444 D35 -0.57921 -0.00172 0.00000 -0.01071 -0.01062 -0.58983 D36 -2.64348 -0.00405 0.00000 -0.02086 -0.02035 -2.66383 D37 1.59521 0.00089 0.00000 0.00146 0.00116 1.59637 D38 -2.61700 -0.00564 0.00000 -0.02189 -0.02135 -2.63835 D39 1.60192 -0.00797 0.00000 -0.03204 -0.03108 1.57083 D40 -0.44258 -0.00303 0.00000 -0.00972 -0.00957 -0.45215 D41 1.64522 0.00051 0.00000 -0.00301 -0.00350 1.64172 D42 -0.41905 -0.00181 0.00000 -0.01316 -0.01323 -0.43228 D43 -2.46354 0.00312 0.00000 0.00915 0.00828 -2.45526 Item Value Threshold Converged? Maximum Force 0.038739 0.000450 NO RMS Force 0.011074 0.000300 NO Maximum Displacement 0.152030 0.001800 NO RMS Displacement 0.052853 0.001200 NO Predicted change in Energy=-2.203925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203391 1.240372 -0.286592 2 6 0 -0.665481 2.535888 -0.236795 3 1 0 -0.970163 0.481606 -0.487188 4 1 0 -1.743772 2.651939 -0.402420 5 6 0 1.414971 3.213482 1.937856 6 1 0 2.205666 3.934678 1.718132 7 1 0 0.775375 3.532981 2.757221 8 6 0 1.879293 1.896721 1.897777 9 1 0 2.943368 1.841807 1.657136 10 1 0 1.591288 1.201680 2.682821 11 6 0 1.084175 0.761287 0.001789 12 1 0 1.052691 -0.297137 0.277818 13 1 0 1.924177 1.004266 -0.641215 14 6 0 0.040721 3.696735 0.112102 15 1 0 0.826055 4.079269 -0.532457 16 1 0 -0.641251 4.478695 0.459574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376361 0.000000 3 H 1.097226 2.091794 0.000000 4 H 2.092537 1.097091 2.305646 0.000000 5 C 3.385326 3.084886 4.362666 3.971131 0.000000 6 H 4.133009 3.744575 5.183921 4.662641 1.092520 7 H 3.934316 3.469062 4.783721 4.135900 1.087438 8 C 3.088663 3.382427 3.976181 4.357506 1.396805 9 H 3.747252 4.134310 4.665191 5.183374 2.072750 10 H 3.469839 3.923936 4.138658 4.769128 2.152536 11 C 1.403749 2.503483 2.130171 3.425672 3.141821 12 H 2.064033 3.353054 2.298612 4.120677 3.900182 13 H 2.169803 3.035746 2.945183 4.028113 3.433880 14 C 2.500453 1.402860 3.423170 2.130903 2.335695 15 H 3.029777 2.166593 4.021397 2.942480 2.683068 16 H 3.351898 2.063980 4.120833 2.301222 2.830923 6 7 8 9 10 6 H 0.000000 7 H 1.812952 0.000000 8 C 2.071729 2.152818 0.000000 9 H 2.219917 2.961494 1.092327 0.000000 10 H 2.962661 2.471076 1.087346 1.813812 0.000000 11 C 3.778093 3.920465 2.348658 2.713724 2.763881 12 H 4.616505 4.571012 2.849658 3.170530 2.884541 13 H 3.772674 4.389022 2.691648 2.650027 3.346491 14 C 2.706092 2.750125 3.131938 3.775347 3.903607 15 H 2.643744 3.335113 3.432035 3.779361 4.382250 16 H 3.159882 2.860137 3.884348 4.608342 4.545974 11 12 13 14 15 11 C 0.000000 12 H 1.094278 0.000000 13 H 1.085401 1.815973 0.000000 14 C 3.117341 4.123416 3.371095 0.000000 15 H 3.370616 4.456551 3.267009 1.085605 0.000000 16 H 4.123806 5.070606 4.456996 1.094205 1.815669 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 1.418278 -0.675280 -0.192986 2 6 0 1.403488 0.701000 -0.195232 3 1 0 2.238480 -1.131444 -0.761395 4 1 0 2.212398 1.174050 -0.765755 5 6 0 -1.681108 0.685911 -0.155666 6 1 0 -2.208746 1.087103 0.712805 7 1 0 -1.911940 1.227081 -1.070200 8 6 0 -1.670046 -0.710823 -0.164307 9 1 0 -2.192901 -1.132701 0.696983 10 1 0 -1.885806 -1.243798 -1.087187 11 6 0 0.462886 -1.557526 0.335577 12 1 0 0.520493 -2.533464 -0.156023 13 1 0 0.310402 -1.633994 1.407490 14 6 0 0.428797 1.559629 0.334629 15 1 0 0.282910 1.632899 1.407888 16 1 0 0.460939 2.536792 -0.156700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1868011 3.1519745 1.9777685 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 137.3204665737 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=883444. SCF Done: E(RAM1) = 0.177117771406 A.U. after 14 cycles Convg = 0.3448D-08 -V/T = 1.0083 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 0.027963289 -0.003036299 0.004767087 2 6 0.019944851 0.018331139 0.005447309 3 1 -0.006346239 -0.007361819 0.007279284 4 1 -0.009349942 0.001193493 0.007627084 5 6 0.009689819 -0.024198620 -0.004530716 6 1 -0.005410492 0.013876240 -0.015760280 7 1 -0.018856158 0.001774452 -0.006278442 8 6 -0.007869961 0.024978532 -0.002981788 9 1 0.004160855 -0.013298495 -0.016668309 10 1 -0.013538111 -0.012859616 -0.006803910 11 6 -0.027518417 0.006280219 -0.005282829 12 1 0.008763601 -0.006772465 0.008836530 13 1 0.012338319 0.016608795 0.010952093 14 6 -0.017113181 -0.020113486 -0.006076914 15 1 0.020461050 -0.005636993 0.010029591 16 1 0.002680718 0.010234923 0.009444210 ------------------------------------------------------------------- Cartesian Forces: Max 0.027963289 RMS 0.012959700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033009980 RMS 0.008938001 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10399 -0.00146 0.00007 0.00582 0.00984 Eigenvalues --- 0.01387 0.01446 0.01799 0.02306 0.02609 Eigenvalues --- 0.02656 0.03207 0.03474 0.03791 0.03811 Eigenvalues --- 0.04014 0.04835 0.04865 0.05319 0.05399 Eigenvalues --- 0.05972 0.06982 0.07064 0.10034 0.10582 Eigenvalues --- 0.11512 0.12290 0.12785 0.29787 0.30464 Eigenvalues --- 0.30677 0.38586 0.38686 0.38714 0.38744 Eigenvalues --- 0.40594 0.41255 0.42087 0.42977 0.43110 Eigenvalues --- 0.43429 0.72262 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D15 D7 1 0.63205 0.54381 0.18226 -0.17111 0.16067 D12 D20 D18 R8 A23 1 -0.15056 -0.14311 0.13665 -0.12261 -0.09874 RFO step: Lambda0=4.975463028D-04 Lambda=-5.56388628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.05718175 RMS(Int)= 0.00548815 Iteration 2 RMS(Cart)= 0.00794783 RMS(Int)= 0.00077720 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00077718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60095 0.00945 0.00000 0.01791 0.01811 2.61906 R2 2.07346 0.00820 0.00000 0.00560 0.00560 2.07905 R3 2.65270 -0.02017 0.00000 -0.00862 -0.00844 2.64426 R4 2.07320 0.00816 0.00000 0.00621 0.00621 2.07941 R5 2.65102 -0.01870 0.00000 -0.01431 -0.01425 2.63677 R6 2.06456 0.00841 0.00000 0.00397 0.00397 2.06854 R7 2.05496 0.00688 0.00000 0.00276 0.00276 2.05772 R8 2.63958 -0.01441 0.00000 -0.00272 -0.00290 2.63668 R9 4.41382 -0.03292 0.00000 0.04100 0.04071 4.45453 R10 2.06420 0.00839 0.00000 0.00624 0.00624 2.07044 R11 2.05479 0.00689 0.00000 0.00546 0.00546 2.06024 R12 4.43832 -0.03301 0.00000 -0.25117 -0.25102 4.18730 R13 2.06789 0.00853 0.00000 0.00619 0.00619 2.07407 R14 2.05111 0.00678 0.00000 0.00566 0.00566 2.05677 R15 2.05150 0.00686 0.00000 0.00266 0.00266 2.05416 R16 2.06775 0.00864 0.00000 0.00429 0.00429 2.07204 A1 2.00745 0.00219 0.00000 0.00470 0.00489 2.01234 A2 2.24178 -0.00058 0.00000 -0.01026 -0.01057 2.23120 A3 2.02922 -0.00179 0.00000 0.00477 0.00484 2.03406 A4 2.00875 0.00199 0.00000 0.00352 0.00368 2.01243 A5 2.23810 -0.00018 0.00000 -0.01132 -0.01178 2.22631 A6 2.03174 -0.00199 0.00000 0.00675 0.00701 2.03875 A7 1.96413 0.00085 0.00000 0.02050 0.01829 1.98242 A8 1.95621 0.00744 0.00000 0.02513 0.02410 1.98031 A9 1.70322 -0.01225 0.00000 -0.04749 -0.04707 1.65616 A10 2.08761 0.00554 0.00000 0.02355 0.02241 2.11002 A11 1.75395 -0.01008 0.00000 -0.03217 -0.03127 1.72268 A12 1.94787 0.00269 0.00000 -0.01439 -0.01501 1.93285 A13 1.95793 0.00730 0.00000 0.01842 0.01863 1.97655 A14 2.08727 0.00564 0.00000 0.01228 0.01227 2.09954 A15 1.94589 0.00275 0.00000 0.02407 0.02366 1.96955 A16 1.96594 0.00080 0.00000 0.01174 0.01003 1.97596 A17 1.69879 -0.01212 0.00000 -0.04037 -0.04017 1.65862 A18 1.75599 -0.01022 0.00000 -0.04355 -0.04353 1.71247 A19 1.88743 -0.00327 0.00000 0.01541 0.01501 1.90244 A20 1.93429 0.00645 0.00000 0.01928 0.01938 1.95366 A21 2.10802 0.00752 0.00000 0.01724 0.01706 2.12508 A22 1.84804 -0.00703 0.00000 -0.04052 -0.04078 1.80726 A23 1.67902 -0.01097 0.00000 -0.03870 -0.03827 1.64074 A24 1.96950 0.00167 0.00000 0.00903 0.00730 1.97681 A25 1.89588 -0.00373 0.00000 -0.05132 -0.05098 1.84490 A26 2.10375 0.00776 0.00000 0.03399 0.02987 2.13363 A27 1.93540 0.00659 0.00000 0.02621 0.02530 1.96070 A28 1.68241 -0.01098 0.00000 -0.06318 -0.06292 1.61949 A29 1.84039 -0.00686 0.00000 0.00929 0.01020 1.85059 A30 1.96882 0.00159 0.00000 0.02137 0.01989 1.98871 D1 0.00124 -0.00001 0.00000 0.00890 0.00933 0.01058 D2 3.03520 -0.00214 0.00000 -0.00275 -0.00212 3.03307 D3 -3.03091 0.00213 0.00000 0.01768 0.01815 -3.01276 D4 0.00304 0.00000 0.00000 0.00603 0.00670 0.00974 D5 0.71050 0.00096 0.00000 0.04911 0.04961 0.76011 D6 2.72890 -0.00587 0.00000 0.01989 0.01987 2.74876 D7 -1.19392 0.01337 0.00000 0.07798 0.07843 -1.11548 D8 -2.32050 0.00291 0.00000 0.05800 0.05854 -2.26196 D9 -0.30210 -0.00392 0.00000 0.02878 0.02880 -0.27331 D10 2.05827 0.01532 0.00000 0.08687 0.08736 2.14563 D11 -0.71581 -0.00090 0.00000 -0.02051 -0.01980 -0.73561 D12 1.19688 -0.01346 0.00000 -0.12116 -0.12224 1.07465 D13 -2.73052 0.00589 0.00000 -0.01634 -0.01562 -2.74614 D14 2.31693 -0.00284 0.00000 -0.03248 -0.03160 2.28533 D15 -2.05356 -0.01540 0.00000 -0.13313 -0.13404 -2.18759 D16 0.30223 0.00394 0.00000 -0.02831 -0.02742 0.27481 D17 0.00254 -0.00003 0.00000 0.00793 0.00835 0.01089 D18 2.36224 0.01663 0.00000 0.06357 0.06424 2.42648 D19 -1.88205 0.00913 0.00000 0.03334 0.03357 -1.84848 D20 -2.35253 -0.01671 0.00000 -0.08246 -0.08310 -2.43563 D21 0.00717 -0.00004 0.00000 -0.02683 -0.02721 -0.02003 D22 2.04606 -0.00755 0.00000 -0.05706 -0.05788 1.98818 D23 1.89265 -0.00927 0.00000 -0.04379 -0.04403 1.84862 D24 -2.03082 0.00739 0.00000 0.01185 0.01186 -2.01896 D25 0.00806 -0.00011 0.00000 -0.01839 -0.01881 -0.01075 D26 2.62852 0.00463 0.00000 0.04369 0.04425 2.67278 D27 0.44231 0.00274 0.00000 0.05598 0.05482 0.49714 D28 -1.57920 0.00678 0.00000 0.05355 0.05352 -1.52568 D29 -1.65273 -0.00007 0.00000 0.04502 0.04583 -1.60690 D30 2.44424 -0.00196 0.00000 0.05731 0.05640 2.50064 D31 0.42273 0.00207 0.00000 0.05488 0.05509 0.47783 D32 0.57898 0.00155 0.00000 0.04480 0.04531 0.62429 D33 -1.60723 -0.00033 0.00000 0.05709 0.05588 -1.55135 D34 2.65444 0.00370 0.00000 0.05467 0.05458 2.70902 D35 -0.58983 -0.00168 0.00000 -0.02245 -0.02235 -0.61218 D36 -2.66383 -0.00382 0.00000 -0.03123 -0.03055 -2.69438 D37 1.59637 0.00026 0.00000 -0.01613 -0.01637 1.58000 D38 -2.63835 -0.00470 0.00000 -0.03106 -0.03060 -2.66895 D39 1.57083 -0.00684 0.00000 -0.03985 -0.03880 1.53203 D40 -0.45215 -0.00276 0.00000 -0.02474 -0.02462 -0.47677 D41 1.64172 0.00002 0.00000 -0.02264 -0.02321 1.61851 D42 -0.43228 -0.00212 0.00000 -0.03143 -0.03142 -0.46370 D43 -2.45526 0.00196 0.00000 -0.01632 -0.01723 -2.47250 Item Value Threshold Converged? Maximum Force 0.033010 0.000450 NO RMS Force 0.008938 0.000300 NO Maximum Displacement 0.182864 0.001800 NO RMS Displacement 0.063615 0.001200 NO Predicted change in Energy=-2.232972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191767 1.251060 -0.239287 2 6 0 -0.671170 2.551299 -0.219413 3 1 0 -0.952509 0.471825 -0.395740 4 1 0 -1.758725 2.653657 -0.351991 5 6 0 1.397039 3.180576 1.927824 6 1 0 2.167625 3.922533 1.695669 7 1 0 0.720448 3.489390 2.723162 8 6 0 1.850571 1.863735 1.844084 9 1 0 2.908544 1.787340 1.569743 10 1 0 1.545677 1.128616 2.589236 11 6 0 1.106061 0.810311 0.042453 12 1 0 1.125262 -0.246953 0.336469 13 1 0 1.955883 1.101034 -0.572273 14 6 0 0.039071 3.715250 0.076711 15 1 0 0.887428 4.044189 -0.518005 16 1 0 -0.615715 4.530406 0.406916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385945 0.000000 3 H 1.100188 2.105815 0.000000 4 H 2.106025 1.100378 2.326434 0.000000 5 C 3.308127 3.046982 4.272781 3.928619 0.000000 6 H 4.055558 3.688709 5.100648 4.606428 1.094622 7 H 3.823396 3.387530 4.651025 4.037488 1.088900 8 C 2.981098 3.330156 3.848568 4.298109 1.395269 9 H 3.629340 4.074195 4.527850 5.121227 2.086618 10 H 3.321783 3.850577 3.947453 4.679277 2.161041 11 C 1.399284 2.501632 2.131735 3.429360 3.042605 12 H 2.076079 3.371407 2.317305 4.147879 3.788697 13 H 2.178483 3.021455 2.980908 4.032057 3.299589 14 C 2.495069 1.395317 3.424360 2.131392 2.357238 15 H 3.007310 2.178785 4.020212 2.993871 2.643409 16 H 3.369186 2.076590 4.150875 2.324779 2.861185 6 7 8 9 10 6 H 0.000000 7 H 1.826931 0.000000 8 C 2.088348 2.166266 0.000000 9 H 2.263595 3.002518 1.095631 0.000000 10 H 2.998541 2.504434 1.090234 1.825018 0.000000 11 C 3.680484 3.809509 2.215822 2.556588 2.603975 12 H 4.507611 4.452014 2.693321 2.973114 2.672807 13 H 3.626190 4.253285 2.536057 2.442706 3.188129 14 C 2.682300 2.742078 3.135801 3.765615 3.908109 15 H 2.560090 3.292544 3.355814 3.679262 4.311473 16 H 3.126879 2.869502 3.906296 4.614864 4.583264 11 12 13 14 15 11 C 0.000000 12 H 1.097553 0.000000 13 H 1.088395 1.825599 0.000000 14 C 3.094884 4.116592 3.305976 0.000000 15 H 3.289358 4.381848 3.131566 1.087013 0.000000 16 H 4.115391 5.085186 4.396876 1.096476 1.830662 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 1.282258 -0.838271 -0.195298 2 6 0 1.470272 0.534854 -0.200182 3 1 0 2.011280 -1.414723 -0.784062 4 1 0 2.320743 0.890976 -0.800771 5 6 0 -1.559862 0.854663 -0.189514 6 1 0 -2.019993 1.350902 0.670849 7 1 0 -1.670806 1.406692 -1.121533 8 6 0 -1.683158 -0.534851 -0.160822 9 1 0 -2.230721 -0.902449 0.714080 10 1 0 -1.911772 -1.085660 -1.073487 11 6 0 0.214443 -1.556498 0.354171 12 1 0 0.106401 -2.546934 -0.106246 13 1 0 0.013509 -1.555488 1.423857 14 6 0 0.638716 1.509167 0.353119 15 1 0 0.420793 1.549473 1.417300 16 1 0 0.784552 2.492830 -0.108832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2051793 3.2894260 2.0459949 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 138.1370309108 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=883444. SCF Done: E(RAM1) = 0.155820426724 A.U. after 15 cycles Convg = 0.4736D-08 -V/T = 1.0073 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 0.018187695 0.004212059 0.002718587 2 6 0.018001028 0.008640840 0.003419049 3 1 -0.004258223 -0.004653636 0.006824747 4 1 -0.006064975 0.000636422 0.006853028 5 6 0.007509397 -0.019031379 -0.007142674 6 1 -0.005770191 0.010728210 -0.012117932 7 1 -0.014716779 0.000522058 -0.006214015 8 6 -0.006001019 0.020604764 -0.001405299 9 1 0.002486090 -0.009853766 -0.012107516 10 1 -0.011000066 -0.008618950 -0.005647865 11 6 -0.020606970 0.003097181 -0.003458568 12 1 0.007615961 -0.004325054 0.005837664 13 1 0.007869410 0.013782850 0.008028120 14 6 -0.012410247 -0.017895406 -0.001671966 15 1 0.015460606 -0.005862065 0.009565442 16 1 0.003698283 0.008015873 0.006519198 ------------------------------------------------------------------- Cartesian Forces: Max 0.020606970 RMS 0.009929388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030902444 RMS 0.007143041 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10296 -0.00018 0.00246 0.00584 0.01252 Eigenvalues --- 0.01434 0.01719 0.01805 0.02304 0.02591 Eigenvalues --- 0.02750 0.03201 0.03515 0.03750 0.03823 Eigenvalues --- 0.04008 0.04760 0.04848 0.05268 0.05343 Eigenvalues --- 0.06077 0.06967 0.07095 0.09873 0.10455 Eigenvalues --- 0.11499 0.12266 0.12766 0.29766 0.30450 Eigenvalues --- 0.30662 0.38586 0.38689 0.38713 0.38744 Eigenvalues --- 0.40592 0.41255 0.42086 0.42974 0.43102 Eigenvalues --- 0.43431 0.72716 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D15 D7 1 -0.67245 -0.52568 -0.17281 0.15665 -0.15330 D12 D20 D18 R8 A23 1 0.13843 0.13648 -0.13299 0.12774 0.09241 RFO step: Lambda0=9.264743490D-04 Lambda=-4.13445027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.09014863 RMS(Int)= 0.00354101 Iteration 2 RMS(Cart)= 0.00381548 RMS(Int)= 0.00145059 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00145059 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61906 -0.00075 0.00000 0.01795 0.01828 2.63733 R2 2.07905 0.00527 0.00000 0.00848 0.00848 2.08754 R3 2.64426 -0.01583 0.00000 -0.04290 -0.04208 2.60218 R4 2.07941 0.00523 0.00000 0.00902 0.00902 2.08843 R5 2.63677 -0.01606 0.00000 -0.04505 -0.04548 2.59129 R6 2.06854 0.00578 0.00000 0.00775 0.00775 2.07629 R7 2.05772 0.00475 0.00000 0.00590 0.00590 2.06362 R8 2.63668 -0.01462 0.00000 -0.04624 -0.04664 2.59004 R9 4.45453 -0.03090 0.00000 -0.17626 -0.17656 4.27797 R10 2.07044 0.00612 0.00000 0.00878 0.00878 2.07922 R11 2.06024 0.00503 0.00000 0.00798 0.00798 2.06823 R12 4.18730 -0.02511 0.00000 -0.08178 -0.08168 4.10562 R13 2.07407 0.00586 0.00000 0.00799 0.00799 2.08206 R14 2.05677 0.00529 0.00000 0.00874 0.00874 2.06551 R15 2.05416 0.00506 0.00000 0.00666 0.00666 2.06082 R16 2.07204 0.00571 0.00000 0.00703 0.00703 2.07907 A1 2.01234 0.00161 0.00000 0.00305 0.00308 2.01541 A2 2.23120 -0.00074 0.00000 -0.01442 -0.01469 2.21651 A3 2.03406 -0.00103 0.00000 0.00996 0.01007 2.04413 A4 2.01243 0.00128 0.00000 -0.00087 -0.00014 2.01229 A5 2.22631 0.00008 0.00000 -0.00740 -0.00907 2.21724 A6 2.03875 -0.00152 0.00000 0.00632 0.00705 2.04580 A7 1.98242 0.00011 0.00000 0.01344 0.00784 1.99026 A8 1.98031 0.00548 0.00000 0.03570 0.03439 2.01470 A9 1.65616 -0.00965 0.00000 -0.08384 -0.08276 1.57340 A10 2.11002 0.00384 0.00000 0.03389 0.03240 2.14242 A11 1.72268 -0.00795 0.00000 -0.05422 -0.05175 1.67093 A12 1.93285 0.00246 0.00000 0.00657 0.00393 1.93679 A13 1.97655 0.00527 0.00000 0.04118 0.03999 2.01654 A14 2.09954 0.00413 0.00000 0.02502 0.02434 2.12389 A15 1.96955 0.00099 0.00000 0.00841 0.00592 1.97547 A16 1.97596 0.00001 0.00000 0.00879 0.00445 1.98041 A17 1.65862 -0.00844 0.00000 -0.05149 -0.04966 1.60896 A18 1.71247 -0.00705 0.00000 -0.06895 -0.06782 1.64464 A19 1.90244 -0.00286 0.00000 -0.02163 -0.02229 1.88015 A20 1.95366 0.00508 0.00000 0.03917 0.03759 1.99125 A21 2.12508 0.00464 0.00000 0.02637 0.02441 2.14949 A22 1.80726 -0.00522 0.00000 -0.02801 -0.02663 1.78064 A23 1.64074 -0.00742 0.00000 -0.06129 -0.06106 1.57968 A24 1.97681 0.00073 0.00000 0.00987 0.00695 1.98376 A25 1.84490 -0.00226 0.00000 -0.02393 -0.02520 1.81970 A26 2.13363 0.00482 0.00000 0.03798 0.03393 2.16756 A27 1.96070 0.00492 0.00000 0.03566 0.03428 1.99498 A28 1.61949 -0.00842 0.00000 -0.08118 -0.07987 1.53962 A29 1.85059 -0.00567 0.00000 -0.02984 -0.02830 1.82229 A30 1.98871 0.00073 0.00000 0.01399 0.00953 1.99824 D1 0.01058 -0.00025 0.00000 -0.00701 -0.00719 0.00338 D2 3.03307 -0.00201 0.00000 -0.02675 -0.02723 3.00584 D3 -3.01276 0.00146 0.00000 0.00701 0.00721 -3.00555 D4 0.00974 -0.00030 0.00000 -0.01272 -0.01282 -0.00308 D5 0.76011 0.00106 0.00000 0.01173 0.01065 0.77076 D6 2.74876 -0.00415 0.00000 -0.01332 -0.01476 2.73401 D7 -1.11548 0.01030 0.00000 0.09317 0.09368 -1.02181 D8 -2.26196 0.00263 0.00000 0.02632 0.02570 -2.23626 D9 -0.27331 -0.00258 0.00000 0.00127 0.00029 -0.27301 D10 2.14563 0.01187 0.00000 0.10777 0.10873 2.25436 D11 -0.73561 -0.00111 0.00000 -0.05401 -0.05296 -0.78857 D12 1.07465 -0.01123 0.00000 -0.15687 -0.15822 0.91643 D13 -2.74614 0.00450 0.00000 -0.02235 -0.02094 -2.76708 D14 2.28533 -0.00272 0.00000 -0.07444 -0.07378 2.21156 D15 -2.18759 -0.01284 0.00000 -0.17730 -0.17904 -2.36663 D16 0.27481 0.00288 0.00000 -0.04278 -0.04176 0.23305 D17 0.01089 0.00054 0.00000 -0.07502 -0.07486 -0.06397 D18 2.42648 0.01313 0.00000 0.02915 0.03084 2.45733 D19 -1.84848 0.00734 0.00000 -0.03999 -0.03965 -1.88813 D20 -2.43563 -0.01299 0.00000 -0.19868 -0.20037 -2.63600 D21 -0.02003 -0.00039 0.00000 -0.09451 -0.09467 -0.11470 D22 1.98818 -0.00619 0.00000 -0.16365 -0.16516 1.82303 D23 1.84862 -0.00692 0.00000 -0.15408 -0.15538 1.69325 D24 -2.01896 0.00568 0.00000 -0.04991 -0.04967 -2.06864 D25 -0.01075 -0.00012 0.00000 -0.11906 -0.12016 -0.13091 D26 2.67278 0.00381 0.00000 0.13810 0.13731 2.81009 D27 0.49714 0.00239 0.00000 0.13405 0.13298 0.63012 D28 -1.52568 0.00561 0.00000 0.15287 0.15133 -1.37435 D29 -1.60690 0.00060 0.00000 0.12549 0.12660 -1.48030 D30 2.50064 -0.00082 0.00000 0.12143 0.12227 2.62291 D31 0.47783 0.00240 0.00000 0.14026 0.14062 0.61844 D32 0.62429 0.00156 0.00000 0.13608 0.13596 0.76025 D33 -1.55135 0.00014 0.00000 0.13203 0.13164 -1.41972 D34 2.70902 0.00335 0.00000 0.15085 0.14998 2.85900 D35 -0.61218 -0.00144 0.00000 0.07287 0.07172 -0.54046 D36 -2.69438 -0.00321 0.00000 0.05255 0.05236 -2.64203 D37 1.58000 -0.00076 0.00000 0.06587 0.06545 1.64546 D38 -2.66895 -0.00331 0.00000 0.05048 0.05053 -2.61842 D39 1.53203 -0.00508 0.00000 0.03016 0.03116 1.56319 D40 -0.47677 -0.00263 0.00000 0.04348 0.04426 -0.43251 D41 1.61851 -0.00053 0.00000 0.06271 0.06125 1.67976 D42 -0.46370 -0.00230 0.00000 0.04239 0.04189 -0.42181 D43 -2.47250 0.00015 0.00000 0.05572 0.05499 -2.41751 Item Value Threshold Converged? Maximum Force 0.030902 0.000450 NO RMS Force 0.007143 0.000300 NO Maximum Displacement 0.324358 0.001800 NO RMS Displacement 0.090571 0.001200 NO Predicted change in Energy=-2.315004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185692 1.250275 -0.194893 2 6 0 -0.640129 2.569780 -0.183043 3 1 0 -0.969629 0.478657 -0.296683 4 1 0 -1.734637 2.693100 -0.273614 5 6 0 1.321094 3.149730 1.903057 6 1 0 2.018417 3.970271 1.684778 7 1 0 0.548805 3.404406 2.631906 8 6 0 1.842002 1.887487 1.785109 9 1 0 2.880251 1.834550 1.424766 10 1 0 1.584091 1.090897 2.489928 11 6 0 1.097081 0.813418 0.049696 12 1 0 1.159174 -0.234492 0.384284 13 1 0 1.961224 1.139143 -0.534991 14 6 0 0.098350 3.695390 0.077688 15 1 0 1.030423 3.947846 -0.429045 16 1 0 -0.497104 4.563812 0.396615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 H 1.104677 2.119971 0.000000 4 H 2.118295 1.105151 2.342974 0.000000 5 C 3.206201 2.921395 4.149807 3.779405 0.000000 6 H 3.973618 3.538078 5.004595 4.421751 1.098723 7 H 3.629127 3.167666 4.409341 3.763258 1.092022 8 C 2.904822 3.240389 3.771462 4.204723 1.370589 9 H 3.516344 3.939376 4.429831 4.991872 2.095096 10 H 3.219595 3.778759 3.829037 4.606318 2.156936 11 C 1.377017 2.481305 2.122106 3.414142 2.990566 12 H 2.085340 3.379836 2.346082 4.168665 3.712930 13 H 2.176526 2.989586 3.013791 4.017772 3.224330 14 C 2.476604 1.371251 3.410000 2.118452 2.263807 15 H 2.968275 2.179525 4.006620 3.040412 2.481971 16 H 3.380294 2.081495 4.170423 2.340995 2.752243 6 7 8 9 10 6 H 0.000000 7 H 1.837666 0.000000 8 C 2.092649 2.165749 0.000000 9 H 2.317685 3.058966 1.100277 0.000000 10 H 3.021208 2.538562 1.094460 1.835108 0.000000 11 C 3.672612 3.698870 2.172600 2.472493 2.503778 12 H 4.484375 4.320409 2.632747 2.885419 2.524073 13 H 3.598045 4.141930 2.440716 2.273509 3.048720 14 C 2.518920 2.609907 3.037124 3.607813 3.848338 15 H 2.333427 3.145903 3.131489 3.365189 4.121785 16 H 2.887819 2.726660 3.816025 4.462341 4.557901 11 12 13 14 15 11 C 0.000000 12 H 1.101780 0.000000 13 H 1.093023 1.837179 0.000000 14 C 3.050248 4.082073 3.221812 0.000000 15 H 3.171479 4.262633 2.960816 1.090538 0.000000 16 H 4.089894 5.076133 4.317363 1.100198 1.842408 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 1.255544 -0.827410 -0.205496 2 6 0 1.420185 0.558303 -0.184520 3 1 0 1.973183 -1.381657 -0.836461 4 1 0 2.248967 0.944818 -0.805073 5 6 0 -1.487665 0.831685 -0.249484 6 1 0 -1.927712 1.422415 0.565740 7 1 0 -1.470569 1.346241 -1.212527 8 6 0 -1.632841 -0.526541 -0.136969 9 1 0 -2.117598 -0.876901 0.786540 10 1 0 -1.845409 -1.156041 -1.006674 11 6 0 0.221899 -1.547586 0.350469 12 1 0 0.066148 -2.537492 -0.107514 13 1 0 -0.026890 -1.512357 1.414218 14 6 0 0.584443 1.480772 0.390733 15 1 0 0.241685 1.436232 1.425047 16 1 0 0.688809 2.499396 -0.011695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2601034 3.5136503 2.1560080 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 139.5989394741 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=883444. SCF Done: E(RAM1) = 0.134069782396 A.U. after 14 cycles Convg = 0.6927D-08 -V/T = 1.0063 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 -0.000764588 0.006825808 -0.001773307 2 6 0.002475938 -0.007842482 -0.002306517 3 1 -0.002441648 -0.001517455 0.006767569 4 1 -0.002698320 -0.000324314 0.005760794 5 6 0.003077174 0.004675356 -0.000444293 6 1 -0.005154310 0.006991434 -0.007565031 7 1 -0.008750104 -0.001545838 -0.004326153 8 6 0.005080060 -0.000521184 0.003260072 9 1 0.000941289 -0.005898358 -0.006112814 10 1 -0.008646533 -0.005387978 -0.004981429 11 6 -0.003010982 -0.006295680 -0.004780653 12 1 0.005833780 -0.001908575 0.001586380 13 1 0.003932587 0.010717027 0.006393434 14 6 -0.003110077 0.002286624 -0.000600463 15 1 0.009002687 -0.005675955 0.006335367 16 1 0.004233048 0.005421568 0.002787044 ------------------------------------------------------------------- Cartesian Forces: Max 0.010717027 RMS 0.005051463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015619273 RMS 0.003888315 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10265 -0.00406 0.00214 0.00583 0.01306 Eigenvalues --- 0.01430 0.01707 0.01805 0.02298 0.02617 Eigenvalues --- 0.02749 0.03170 0.03484 0.03646 0.03758 Eigenvalues --- 0.03988 0.04601 0.04845 0.05150 0.05283 Eigenvalues --- 0.06144 0.06938 0.07152 0.09562 0.10295 Eigenvalues --- 0.11474 0.12247 0.12731 0.29645 0.30425 Eigenvalues --- 0.31577 0.38586 0.38689 0.38712 0.38744 Eigenvalues --- 0.40590 0.41254 0.42084 0.43011 0.43089 Eigenvalues --- 0.43464 0.72563 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D15 1 -0.67438 -0.52738 -0.17606 -0.15788 0.15579 D18 D12 D20 R8 A23 1 -0.13854 0.13825 0.13776 0.12456 0.08909 RFO step: Lambda0=1.847692169D-04 Lambda=-2.15736538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.11259565 RMS(Int)= 0.00936899 Iteration 2 RMS(Cart)= 0.01033878 RMS(Int)= 0.00172340 Iteration 3 RMS(Cart)= 0.00008571 RMS(Int)= 0.00172135 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00172135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 -0.00250 0.00000 -0.00127 -0.00152 2.63582 R2 2.08754 0.00217 0.00000 0.00129 0.00129 2.08883 R3 2.60218 0.00228 0.00000 0.03575 0.03664 2.63883 R4 2.08843 0.00216 0.00000 0.00041 0.00041 2.08884 R5 2.59129 0.00466 0.00000 0.04481 0.04362 2.63491 R6 2.07629 0.00345 0.00000 0.00310 0.00310 2.07938 R7 2.06362 0.00294 0.00000 0.00401 0.00401 2.06763 R8 2.59004 0.00650 0.00000 0.07289 0.07299 2.66303 R9 4.27797 -0.01562 0.00000 -0.17521 -0.17578 4.10220 R10 2.07922 0.00317 0.00000 0.00444 0.00444 2.08366 R11 2.06823 0.00275 0.00000 0.00413 0.00413 2.07236 R12 4.10562 -0.01060 0.00000 -0.12570 -0.12482 3.98080 R13 2.08206 0.00263 0.00000 0.00106 0.00106 2.08313 R14 2.06551 0.00288 0.00000 0.00771 0.00771 2.07322 R15 2.06082 0.00344 0.00000 0.00858 0.00858 2.06940 R16 2.07907 0.00280 0.00000 -0.00068 -0.00068 2.07840 A1 2.01541 0.00034 0.00000 0.02105 0.02184 2.03725 A2 2.21651 -0.00013 0.00000 -0.02992 -0.03195 2.18456 A3 2.04413 -0.00035 0.00000 0.00791 0.00897 2.05309 A4 2.01229 0.00040 0.00000 0.02513 0.02716 2.03944 A5 2.21724 -0.00014 0.00000 -0.03555 -0.03993 2.17731 A6 2.04580 -0.00038 0.00000 0.00954 0.01167 2.05747 A7 1.99026 -0.00050 0.00000 0.03693 0.03476 2.02502 A8 2.01470 0.00346 0.00000 0.02023 0.01884 2.03354 A9 1.57340 -0.00572 0.00000 -0.05658 -0.05426 1.51914 A10 2.14242 0.00166 0.00000 -0.00363 -0.00444 2.13798 A11 1.67093 -0.00425 0.00000 -0.02009 -0.01731 1.65363 A12 1.93679 0.00088 0.00000 -0.01866 -0.02465 1.91214 A13 2.01654 0.00226 0.00000 0.00078 0.00031 2.01684 A14 2.12389 0.00289 0.00000 0.00760 0.00683 2.13071 A15 1.97547 0.00032 0.00000 -0.00414 -0.00872 1.96675 A16 1.98041 -0.00028 0.00000 0.03379 0.03304 2.01346 A17 1.60896 -0.00421 0.00000 0.01355 0.01555 1.62451 A18 1.64464 -0.00490 0.00000 -0.07343 -0.07190 1.57275 A19 1.88015 -0.00206 0.00000 -0.04049 -0.04253 1.83763 A20 1.99125 0.00292 0.00000 0.03007 0.02872 2.01998 A21 2.14949 0.00239 0.00000 -0.00106 -0.00246 2.14703 A22 1.78064 -0.00271 0.00000 -0.01762 -0.01513 1.76551 A23 1.57968 -0.00474 0.00000 -0.03040 -0.03133 1.54835 A24 1.98376 0.00012 0.00000 0.02343 0.02225 2.00601 A25 1.81970 -0.00145 0.00000 -0.05387 -0.06046 1.75923 A26 2.16756 0.00151 0.00000 -0.00876 -0.01170 2.15585 A27 1.99498 0.00342 0.00000 0.04074 0.03985 2.03484 A28 1.53962 -0.00410 0.00000 -0.02635 -0.02552 1.51410 A29 1.82229 -0.00392 0.00000 -0.03180 -0.02759 1.79469 A30 1.99824 -0.00020 0.00000 0.02542 0.02340 2.02164 D1 0.00338 -0.00036 0.00000 -0.01715 -0.01735 -0.01397 D2 3.00584 -0.00154 0.00000 -0.02354 -0.02523 2.98062 D3 -3.00555 0.00095 0.00000 -0.00925 -0.00827 -3.01381 D4 -0.00308 -0.00023 0.00000 -0.01564 -0.01615 -0.01923 D5 0.77076 0.00130 0.00000 0.09113 0.08875 0.85951 D6 2.73401 -0.00172 0.00000 0.06069 0.05861 2.79262 D7 -1.02181 0.00777 0.00000 0.16076 0.16007 -0.86173 D8 -2.23626 0.00258 0.00000 0.09834 0.09709 -2.13918 D9 -0.27301 -0.00043 0.00000 0.06790 0.06695 -0.20607 D10 2.25436 0.00906 0.00000 0.16796 0.16841 2.42277 D11 -0.78857 -0.00179 0.00000 -0.12402 -0.12202 -0.91058 D12 0.91643 -0.00747 0.00000 -0.19900 -0.19906 0.71737 D13 -2.76708 0.00215 0.00000 -0.07284 -0.06995 -2.83704 D14 2.21156 -0.00294 0.00000 -0.12952 -0.12895 2.08261 D15 -2.36663 -0.00862 0.00000 -0.20450 -0.20599 -2.57262 D16 0.23305 0.00100 0.00000 -0.07834 -0.07688 0.15616 D17 -0.06397 0.00091 0.00000 -0.04161 -0.04132 -0.10530 D18 2.45733 0.00910 0.00000 0.04201 0.04367 2.50099 D19 -1.88813 0.00468 0.00000 -0.05642 -0.05555 -1.94368 D20 -2.63600 -0.00780 0.00000 -0.15628 -0.15790 -2.79391 D21 -0.11470 0.00039 0.00000 -0.07266 -0.07292 -0.18762 D22 1.82303 -0.00403 0.00000 -0.17108 -0.17213 1.65090 D23 1.69325 -0.00385 0.00000 -0.11057 -0.11149 1.58175 D24 -2.06864 0.00434 0.00000 -0.02695 -0.02651 -2.09514 D25 -0.13091 -0.00008 0.00000 -0.12538 -0.12572 -0.25663 D26 2.81009 0.00257 0.00000 0.19773 0.19772 3.00781 D27 0.63012 0.00238 0.00000 0.22195 0.22180 0.85192 D28 -1.37435 0.00403 0.00000 0.20539 0.20579 -1.16856 D29 -1.48030 0.00123 0.00000 0.22764 0.22751 -1.25280 D30 2.62291 0.00104 0.00000 0.25185 0.25158 2.87449 D31 0.61844 0.00268 0.00000 0.23529 0.23558 0.85402 D32 0.76025 0.00110 0.00000 0.20397 0.20327 0.96352 D33 -1.41972 0.00091 0.00000 0.22819 0.22734 -1.19238 D34 2.85900 0.00256 0.00000 0.21162 0.21134 3.07033 D35 -0.54046 -0.00185 0.00000 0.00652 0.00504 -0.53542 D36 -2.64203 -0.00293 0.00000 -0.00132 -0.00255 -2.64458 D37 1.64546 -0.00164 0.00000 -0.01630 -0.01706 1.62840 D38 -2.61842 -0.00232 0.00000 -0.00013 -0.00072 -2.61914 D39 1.56319 -0.00340 0.00000 -0.00796 -0.00831 1.55488 D40 -0.43251 -0.00212 0.00000 -0.02294 -0.02282 -0.45532 D41 1.67976 -0.00126 0.00000 -0.02997 -0.02998 1.64978 D42 -0.42181 -0.00234 0.00000 -0.03780 -0.03757 -0.45938 D43 -2.41751 -0.00106 0.00000 -0.05279 -0.05207 -2.46958 Item Value Threshold Converged? Maximum Force 0.015619 0.000450 NO RMS Force 0.003888 0.000300 NO Maximum Displacement 0.386181 0.001800 NO RMS Displacement 0.118128 0.001200 NO Predicted change in Energy=-1.716318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206916 1.249481 -0.117531 2 6 0 -0.639298 2.575578 -0.122387 3 1 0 -0.991443 0.470846 -0.109410 4 1 0 -1.731639 2.744523 -0.131515 5 6 0 1.217335 3.137874 1.884404 6 1 0 1.856631 4.018381 1.720679 7 1 0 0.344447 3.291016 2.526089 8 6 0 1.828940 1.878216 1.726032 9 1 0 2.865799 1.896597 1.351373 10 1 0 1.575103 1.023155 2.364054 11 6 0 1.117627 0.835996 0.039215 12 1 0 1.258015 -0.209390 0.359561 13 1 0 1.948066 1.257554 -0.540690 14 6 0 0.190369 3.682692 0.051145 15 1 0 1.182188 3.772459 -0.404301 16 1 0 -0.301501 4.629291 0.318841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394815 0.000000 3 H 1.105360 2.134026 0.000000 4 H 2.135445 1.105366 2.391230 0.000000 5 C 3.098751 2.791142 3.995876 3.593758 0.000000 6 H 3.912039 3.421730 4.903647 4.234268 1.100362 7 H 3.385350 2.914452 4.084582 3.416379 1.094142 8 C 2.817577 3.161513 3.647478 4.108368 1.409212 9 H 3.466701 3.862472 4.364055 4.904526 2.131273 10 H 3.063508 3.673687 3.606970 4.486147 2.197748 11 C 1.396407 2.477710 2.145600 3.433648 2.951831 12 H 2.121779 3.404132 2.396397 4.231405 3.678447 13 H 2.196150 2.933703 3.073374 3.989828 3.154465 14 C 2.471195 1.394333 3.426137 2.146542 2.170789 15 H 2.894351 2.197684 3.963872 3.101847 2.375311 16 H 3.409176 2.127564 4.236990 2.408416 2.642381 6 7 8 9 10 6 H 0.000000 7 H 1.861302 0.000000 8 C 2.140350 2.199958 0.000000 9 H 2.378397 3.111523 1.102626 0.000000 10 H 3.076453 2.585336 1.096647 1.858580 0.000000 11 C 3.674374 3.579032 2.106547 2.429556 2.376802 12 H 4.481633 4.216787 2.559550 2.829107 2.374385 13 H 3.569918 4.013938 2.353177 2.197843 2.937956 14 C 2.382533 2.510478 2.957414 3.469677 3.786843 15 H 2.242965 3.085576 2.923142 3.071774 3.921332 16 H 2.644976 2.660860 3.753316 4.308774 4.550688 11 12 13 14 15 11 C 0.000000 12 H 1.102344 0.000000 13 H 1.097102 1.854332 0.000000 14 C 2.993932 4.047628 3.053042 0.000000 15 H 2.970470 4.055164 2.632474 1.095077 0.000000 16 H 4.059705 5.083954 4.143424 1.099840 1.859685 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 1.187573 -0.865459 -0.244654 2 6 0 1.402926 0.511819 -0.197371 3 1 0 1.820911 -1.443990 -0.941795 4 1 0 2.198580 0.915440 -0.849951 5 6 0 -1.357803 0.899611 -0.333244 6 1 0 -1.787748 1.589025 0.408817 7 1 0 -1.160369 1.321944 -1.323092 8 6 0 -1.600310 -0.473719 -0.130676 9 1 0 -2.111735 -0.732580 0.811248 10 1 0 -1.775068 -1.163595 -0.965041 11 6 0 0.141345 -1.538157 0.390043 12 1 0 -0.094154 -2.539468 -0.006289 13 1 0 -0.112312 -1.387542 1.446738 14 6 0 0.587910 1.421040 0.475852 15 1 0 0.158290 1.230923 1.465032 16 1 0 0.693764 2.479038 0.194636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2435679 3.7295738 2.2840578 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 140.6540619850 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=883444. SCF Done: E(RAM1) = 0.120689447761 A.U. after 14 cycles Convg = 0.6803D-08 -V/T = 1.0057 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 0.004303806 0.009646258 -0.000744432 2 6 0.011018816 -0.003698149 -0.000784103 3 1 0.000393881 0.000407430 0.003241885 4 1 0.000694750 -0.000007697 0.002485587 5 6 0.006583254 -0.016328372 -0.014605452 6 1 -0.001928440 0.002286407 0.000953273 7 1 -0.000984250 -0.002525764 -0.000599309 8 6 -0.012728018 0.016496449 -0.004945116 9 1 0.000141747 -0.003071512 0.000818046 10 1 -0.003515618 0.001065925 0.000140209 11 6 -0.007010286 0.008153181 0.006873453 12 1 0.003398022 -0.000051253 -0.001739786 13 1 -0.001312779 0.004136088 0.000062587 14 6 -0.002964446 -0.015217461 0.010640264 15 1 0.000845804 -0.003102164 -0.001321485 16 1 0.003063757 0.001810634 -0.000475619 ------------------------------------------------------------------- Cartesian Forces: Max 0.016496449 RMS 0.006230325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024417275 RMS 0.004228385 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10205 -0.00276 0.00114 0.00579 0.01273 Eigenvalues --- 0.01469 0.01695 0.01803 0.02288 0.02602 Eigenvalues --- 0.02766 0.03148 0.03532 0.03579 0.03923 Eigenvalues --- 0.03974 0.04550 0.04800 0.05012 0.05197 Eigenvalues --- 0.06024 0.06896 0.07094 0.09292 0.10082 Eigenvalues --- 0.11445 0.12228 0.12674 0.29553 0.30242 Eigenvalues --- 0.32364 0.38586 0.38690 0.38711 0.38743 Eigenvalues --- 0.40587 0.41254 0.42083 0.43033 0.43070 Eigenvalues --- 0.43570 0.72560 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D15 1 0.68351 0.53693 0.16663 0.14976 -0.14131 D18 R8 D20 D12 R3 1 0.14120 -0.13063 -0.12755 -0.12406 -0.09025 RFO step: Lambda0=8.798385558D-04 Lambda=-1.44624545D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.13633208 RMS(Int)= 0.02679981 Iteration 2 RMS(Cart)= 0.03061357 RMS(Int)= 0.00382142 Iteration 3 RMS(Cart)= 0.00060026 RMS(Int)= 0.00378428 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00378428 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00378428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63582 -0.01613 0.00000 -0.01961 -0.02181 2.61401 R2 2.08883 -0.00054 0.00000 -0.00286 -0.00286 2.08597 R3 2.63883 -0.01133 0.00000 -0.04676 -0.04843 2.59040 R4 2.08884 -0.00071 0.00000 -0.00315 -0.00315 2.08569 R5 2.63491 -0.01316 0.00000 -0.05661 -0.05719 2.57771 R6 2.07938 0.00057 0.00000 0.00961 0.00961 2.08899 R7 2.06763 0.00008 0.00000 0.01047 0.01047 2.07810 R8 2.66303 -0.02442 0.00000 -0.10998 -0.10756 2.55546 R9 4.10220 -0.01388 0.00000 -0.08876 -0.08893 4.01327 R10 2.08366 -0.00020 0.00000 0.00624 0.00624 2.08991 R11 2.07236 0.00006 0.00000 0.00976 0.00976 2.08212 R12 3.98080 -0.01115 0.00000 0.00543 0.00695 3.98774 R13 2.08313 -0.00002 0.00000 0.00256 0.00256 2.08568 R14 2.07322 0.00056 0.00000 0.00798 0.00798 2.08120 R15 2.06940 0.00106 0.00000 0.01265 0.01265 2.08205 R16 2.07840 0.00007 0.00000 0.00375 0.00375 2.08215 A1 2.03725 0.00108 0.00000 0.03278 0.03697 2.07422 A2 2.18456 -0.00149 0.00000 -0.06854 -0.07826 2.10630 A3 2.05309 0.00029 0.00000 0.03518 0.04025 2.09334 A4 2.03944 0.00076 0.00000 0.03385 0.03785 2.07730 A5 2.17731 -0.00084 0.00000 -0.06911 -0.07803 2.09928 A6 2.05747 0.00000 0.00000 0.03662 0.04096 2.09842 A7 2.02502 -0.00019 0.00000 -0.02026 -0.02122 2.00380 A8 2.03354 0.00031 0.00000 0.03146 0.03247 2.06601 A9 1.51914 0.00023 0.00000 0.04794 0.05480 1.57395 A10 2.13798 0.00013 0.00000 -0.00477 -0.00402 2.13396 A11 1.65363 -0.00034 0.00000 0.00174 0.00277 1.65640 A12 1.91214 -0.00045 0.00000 -0.06027 -0.06967 1.84247 A13 2.01684 0.00043 0.00000 0.02981 0.03122 2.04807 A14 2.13071 -0.00022 0.00000 -0.00411 -0.00457 2.12615 A15 1.96675 0.00017 0.00000 -0.01889 -0.02658 1.94017 A16 2.01346 0.00008 0.00000 -0.01763 -0.01795 1.99551 A17 1.62451 -0.00099 0.00000 0.02609 0.02688 1.65139 A18 1.57275 0.00021 0.00000 -0.02445 -0.01936 1.55339 A19 1.83763 -0.00052 0.00000 -0.07142 -0.07760 1.76003 A20 2.01998 0.00068 0.00000 0.02469 0.02548 2.04546 A21 2.14703 -0.00031 0.00000 -0.00914 -0.00849 2.13854 A22 1.76551 -0.00073 0.00000 0.00181 0.00828 1.77378 A23 1.54835 0.00036 0.00000 0.04878 0.04706 1.59541 A24 2.00601 0.00003 0.00000 -0.00477 -0.00546 2.00054 A25 1.75923 0.00058 0.00000 -0.07688 -0.09139 1.66784 A26 2.15585 -0.00057 0.00000 -0.00890 -0.00550 2.15036 A27 2.03484 0.00072 0.00000 0.03248 0.03109 2.06593 A28 1.51410 0.00090 0.00000 0.10298 0.10553 1.61962 A29 1.79469 -0.00177 0.00000 -0.03999 -0.03048 1.76421 A30 2.02164 -0.00011 0.00000 -0.01889 -0.01915 2.00250 D1 -0.01397 0.00005 0.00000 -0.01251 -0.01295 -0.02692 D2 2.98062 -0.00066 0.00000 0.00238 -0.00276 2.97785 D3 -3.01381 0.00100 0.00000 -0.01107 -0.00823 -3.02204 D4 -0.01923 0.00029 0.00000 0.00381 0.00196 -0.01727 D5 0.85951 0.00121 0.00000 0.15268 0.14458 1.00409 D6 2.79262 0.00033 0.00000 0.12238 0.11771 2.91033 D7 -0.86173 0.00124 0.00000 0.14502 0.14256 -0.71917 D8 -2.13918 0.00211 0.00000 0.15441 0.14974 -1.98944 D9 -0.20607 0.00123 0.00000 0.12411 0.12287 -0.08320 D10 2.42277 0.00214 0.00000 0.14675 0.14772 2.57049 D11 -0.91058 -0.00147 0.00000 -0.20755 -0.19966 -1.11024 D12 0.71737 -0.00011 0.00000 -0.13568 -0.13418 0.58319 D13 -2.83704 0.00000 0.00000 -0.12635 -0.11952 -2.95655 D14 2.08261 -0.00213 0.00000 -0.19286 -0.18975 1.89287 D15 -2.57262 -0.00077 0.00000 -0.12099 -0.12427 -2.69689 D16 0.15616 -0.00066 0.00000 -0.11166 -0.10961 0.04655 D17 -0.10530 -0.00003 0.00000 -0.08985 -0.08949 -0.19478 D18 2.50099 0.00059 0.00000 -0.07823 -0.07617 2.42483 D19 -1.94368 0.00086 0.00000 -0.12759 -0.12387 -2.06754 D20 -2.79391 -0.00060 0.00000 -0.10110 -0.10303 -2.89693 D21 -0.18762 0.00002 0.00000 -0.08948 -0.08971 -0.27732 D22 1.65090 0.00029 0.00000 -0.13884 -0.13741 1.51349 D23 1.58175 0.00013 0.00000 -0.05237 -0.05096 1.53079 D24 -2.09514 0.00075 0.00000 -0.04075 -0.03764 -2.13278 D25 -0.25663 0.00102 0.00000 -0.09012 -0.08534 -0.34197 D26 3.00781 0.00187 0.00000 0.30097 0.29967 -2.97571 D27 0.85192 0.00224 0.00000 0.29483 0.29561 1.14752 D28 -1.16856 0.00223 0.00000 0.29289 0.29364 -0.87491 D29 -1.25280 0.00170 0.00000 0.28383 0.28289 -0.96991 D30 2.87449 0.00207 0.00000 0.27769 0.27883 -3.12986 D31 0.85402 0.00206 0.00000 0.27574 0.27687 1.13089 D32 0.96352 0.00151 0.00000 0.25696 0.25626 1.21978 D33 -1.19238 0.00188 0.00000 0.25082 0.25220 -0.94018 D34 3.07033 0.00187 0.00000 0.24888 0.25024 -2.96261 D35 -0.53542 -0.00191 0.00000 -0.08235 -0.08129 -0.61671 D36 -2.64458 -0.00214 0.00000 -0.08245 -0.08337 -2.72795 D37 1.62840 -0.00219 0.00000 -0.08782 -0.08909 1.53931 D38 -2.61914 -0.00194 0.00000 -0.12355 -0.12161 -2.74075 D39 1.55488 -0.00217 0.00000 -0.12364 -0.12369 1.43119 D40 -0.45532 -0.00223 0.00000 -0.12901 -0.12941 -0.58473 D41 1.64978 -0.00200 0.00000 -0.10513 -0.10286 1.54693 D42 -0.45938 -0.00223 0.00000 -0.10523 -0.10494 -0.56432 D43 -2.46958 -0.00229 0.00000 -0.11060 -0.11066 -2.58024 Item Value Threshold Converged? Maximum Force 0.024417 0.000450 NO RMS Force 0.004228 0.000300 NO Maximum Displacement 0.523251 0.001800 NO RMS Displacement 0.159125 0.001200 NO Predicted change in Energy=-1.396221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218283 1.254739 -0.020070 2 6 0 -0.618316 2.578896 -0.025419 3 1 0 -0.979059 0.469215 0.130443 4 1 0 -1.689717 2.815039 0.094973 5 6 0 1.118978 3.090848 1.885601 6 1 0 1.705072 4.028121 1.880368 7 1 0 0.156954 3.151154 2.414919 8 6 0 1.775499 1.921403 1.712180 9 1 0 2.831209 1.974840 1.387059 10 1 0 1.525984 1.022611 2.298615 11 6 0 1.112491 0.926048 -0.026419 12 1 0 1.374512 -0.121225 0.203168 13 1 0 1.851098 1.458620 -0.645889 14 6 0 0.310353 3.577985 -0.016780 15 1 0 1.289936 3.495567 -0.514299 16 1 0 -0.032991 4.610408 0.157109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383274 0.000000 3 H 1.103849 2.145969 0.000000 4 H 2.147763 1.103702 2.451364 0.000000 5 C 2.964986 2.632923 3.788839 3.342333 0.000000 6 H 3.873320 3.336227 4.788801 4.022910 1.105448 7 H 3.109077 2.623695 3.701642 2.984178 1.099684 8 C 2.724022 3.030165 3.492611 3.927043 1.352292 9 H 3.434815 3.776136 4.285339 4.776420 2.103747 10 H 2.910782 3.524370 3.358937 4.290638 2.147985 11 C 1.370779 2.393240 2.146597 3.381625 2.888290 12 H 2.116626 3.363669 2.427591 4.245332 3.635009 13 H 2.171532 2.781727 3.096998 3.863433 3.099775 14 C 2.382633 1.364068 3.368785 2.143562 2.123731 15 H 2.745959 2.172721 3.837035 3.116515 2.439783 16 H 3.365447 2.122018 4.247968 2.443758 2.573670 6 7 8 9 10 6 H 0.000000 7 H 1.857817 0.000000 8 C 2.114594 2.150771 0.000000 9 H 2.393220 3.097071 1.105931 0.000000 10 H 3.039752 2.533468 1.101813 1.855071 0.000000 11 C 3.689153 3.438644 2.110222 2.460056 2.363489 12 H 4.487688 4.133128 2.571038 2.813726 2.392112 13 H 3.606333 3.886301 2.404240 2.315162 2.994312 14 C 2.397298 2.473637 2.807173 3.300841 3.656330 15 H 2.488048 3.159523 2.769651 2.881543 3.752827 16 H 2.515858 2.695034 3.594388 4.081989 4.459679 11 12 13 14 15 11 C 0.000000 12 H 1.103696 0.000000 13 H 1.101325 1.855786 0.000000 14 C 2.770612 3.855511 2.694695 0.000000 15 H 2.621439 3.688237 2.116925 1.101771 0.000000 16 H 3.862683 4.936753 3.758771 1.101825 1.855747 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 1.253694 -0.641829 -0.332900 2 6 0 1.214508 0.738643 -0.254103 3 1 0 1.855030 -1.112880 -1.129762 4 1 0 1.804944 1.332933 -0.972685 5 6 0 -1.413783 0.651664 -0.383741 6 1 0 -2.032795 1.328065 0.233770 7 1 0 -1.138995 1.050390 -1.371068 8 6 0 -1.462491 -0.675562 -0.129192 9 1 0 -1.969533 -0.996389 0.799819 10 1 0 -1.484224 -1.422032 -0.939316 11 6 0 0.429650 -1.410651 0.447421 12 1 0 0.341718 -2.479675 0.187418 13 1 0 0.228241 -1.177509 1.504774 14 6 0 0.337750 1.354767 0.589916 15 1 0 0.034258 0.929784 1.560061 16 1 0 0.205389 2.445121 0.502582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4820351 3.8963671 2.5294439 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.8649540229 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=883444. SCF Done: E(RAM1) = 0.117564317896 A.U. after 15 cycles Convg = 0.3468D-08 -V/T = 1.0055 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 -0.012730996 -0.012454438 -0.002338507 2 6 -0.021080538 -0.002120822 -0.006424648 3 1 0.000693691 0.000515928 0.001902322 4 1 0.000698025 -0.000046770 0.001459809 5 6 -0.013668723 0.036404917 0.001995709 6 1 -0.003959611 0.001277448 -0.002838713 7 1 0.000455543 -0.000674311 0.000660730 8 6 0.023195414 -0.033933948 -0.000533183 9 1 -0.000799653 -0.003623862 -0.000225658 10 1 -0.002554708 -0.000444115 -0.002745102 11 6 0.015418218 -0.014417979 -0.000127386 12 1 0.003358801 0.001347278 -0.000972703 13 1 -0.000231230 0.002048804 0.003759876 14 6 0.009628747 0.026151796 0.004573996 15 1 -0.000695268 -0.001020723 0.002890681 16 1 0.002272288 0.000990799 -0.001037222 ------------------------------------------------------------------- Cartesian Forces: Max 0.036404917 RMS 0.010580069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043851186 RMS 0.006543890 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10141 -0.00294 0.00293 0.00579 0.01242 Eigenvalues --- 0.01459 0.01689 0.01802 0.02284 0.02578 Eigenvalues --- 0.02879 0.03145 0.03541 0.03575 0.03915 Eigenvalues --- 0.03974 0.04596 0.04776 0.05009 0.05159 Eigenvalues --- 0.06033 0.06853 0.07051 0.09112 0.09953 Eigenvalues --- 0.11407 0.12225 0.12585 0.29478 0.29911 Eigenvalues --- 0.34566 0.38584 0.38703 0.38709 0.38742 Eigenvalues --- 0.40588 0.41254 0.42082 0.43029 0.43059 Eigenvalues --- 0.43793 0.72874 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D18 1 0.68463 0.54012 0.16544 0.14788 0.14472 D15 D20 R8 D12 D24 1 -0.14005 -0.12590 -0.12231 -0.12115 0.09504 RFO step: Lambda0=2.939887221D-04 Lambda=-1.34173497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.06837014 RMS(Int)= 0.00732220 Iteration 2 RMS(Cart)= 0.00661784 RMS(Int)= 0.00073609 Iteration 3 RMS(Cart)= 0.00004931 RMS(Int)= 0.00073436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 0.02235 0.00000 0.02692 0.02671 2.64072 R2 2.08597 -0.00059 0.00000 -0.00602 -0.00602 2.07996 R3 2.59040 0.02139 0.00000 0.05985 0.06022 2.65062 R4 2.08569 -0.00053 0.00000 -0.00844 -0.00844 2.07726 R5 2.57771 0.02558 0.00000 0.08858 0.08797 2.66569 R6 2.08899 -0.00100 0.00000 -0.01182 -0.01182 2.07717 R7 2.07810 -0.00012 0.00000 0.00195 0.00195 2.08005 R8 2.55546 0.04385 0.00000 0.13679 0.13684 2.69230 R9 4.01327 -0.00081 0.00000 -0.03840 -0.03854 3.97473 R10 2.08991 -0.00087 0.00000 -0.01313 -0.01313 2.07677 R11 2.08212 -0.00052 0.00000 -0.00394 -0.00394 2.07819 R12 3.98774 0.00015 0.00000 0.07740 0.07779 4.06553 R13 2.08568 -0.00068 0.00000 -0.01012 -0.01012 2.07556 R14 2.08120 -0.00128 0.00000 -0.00059 -0.00059 2.08062 R15 2.08205 -0.00185 0.00000 0.00067 0.00067 2.08272 R16 2.08215 0.00006 0.00000 -0.00810 -0.00810 2.07405 A1 2.07422 -0.00175 0.00000 -0.00162 -0.00230 2.07192 A2 2.10630 0.00357 0.00000 0.01134 0.01227 2.11857 A3 2.09334 -0.00198 0.00000 -0.01300 -0.01358 2.07976 A4 2.07730 -0.00051 0.00000 0.00608 0.00561 2.08290 A5 2.09928 0.00104 0.00000 -0.00235 -0.00285 2.09643 A6 2.09842 -0.00075 0.00000 -0.00999 -0.01031 2.08812 A7 2.00380 -0.00049 0.00000 0.01505 0.01514 2.01894 A8 2.06601 0.00405 0.00000 0.06282 0.06293 2.12894 A9 1.57395 -0.00448 0.00000 0.00749 0.00734 1.58129 A10 2.13396 -0.00327 0.00000 -0.07928 -0.07898 2.05499 A11 1.65640 -0.00040 0.00000 0.00333 0.00318 1.65957 A12 1.84247 0.00392 0.00000 0.00001 -0.00224 1.84023 A13 2.04807 0.00215 0.00000 0.03948 0.03943 2.08749 A14 2.12615 -0.00011 0.00000 -0.05130 -0.05173 2.07442 A15 1.94017 -0.00031 0.00000 -0.03389 -0.03500 1.90517 A16 1.99551 -0.00078 0.00000 0.02916 0.02928 2.02479 A17 1.65139 -0.00123 0.00000 0.01377 0.01462 1.66600 A18 1.55339 -0.00128 0.00000 -0.00929 -0.01148 1.54190 A19 1.76003 0.00067 0.00000 0.00671 0.00533 1.76536 A20 2.04546 0.00180 0.00000 0.06246 0.06102 2.10647 A21 2.13854 -0.00007 0.00000 -0.04751 -0.04835 2.09019 A22 1.77378 0.00038 0.00000 0.03475 0.03337 1.80716 A23 1.59541 -0.00381 0.00000 -0.09227 -0.09435 1.50107 A24 2.00054 -0.00052 0.00000 0.00640 0.00723 2.00777 A25 1.66784 -0.00069 0.00000 -0.00748 -0.00987 1.65797 A26 2.15036 -0.00225 0.00000 -0.07577 -0.07606 2.07429 A27 2.06593 0.00332 0.00000 0.06744 0.06731 2.13324 A28 1.61962 -0.00253 0.00000 -0.03038 -0.03188 1.58774 A29 1.76421 0.00169 0.00000 0.03423 0.03411 1.79832 A30 2.00250 -0.00054 0.00000 0.00809 0.00867 2.01117 D1 -0.02692 -0.00010 0.00000 -0.00940 -0.00928 -0.03620 D2 2.97785 -0.00206 0.00000 -0.06220 -0.06279 2.91507 D3 -3.02204 0.00137 0.00000 0.01732 0.01789 -3.00415 D4 -0.01727 -0.00058 0.00000 -0.03548 -0.03562 -0.05289 D5 1.00409 -0.00297 0.00000 -0.01086 -0.01150 0.99259 D6 2.91033 -0.00142 0.00000 0.05835 0.05859 2.96892 D7 -0.71917 0.00125 0.00000 0.11117 0.11009 -0.60908 D8 -1.98944 -0.00150 0.00000 0.01517 0.01483 -1.97460 D9 -0.08320 0.00004 0.00000 0.08438 0.08493 0.00173 D10 2.57049 0.00272 0.00000 0.13720 0.13642 2.70691 D11 -1.11024 0.00359 0.00000 0.00162 0.00220 -1.10804 D12 0.58319 -0.00032 0.00000 -0.05366 -0.05283 0.53037 D13 -2.95655 0.00118 0.00000 -0.05095 -0.05091 -3.00746 D14 1.89287 0.00163 0.00000 -0.05055 -0.05021 1.84265 D15 -2.69689 -0.00228 0.00000 -0.10583 -0.10524 -2.80212 D16 0.04655 -0.00078 0.00000 -0.10313 -0.10332 -0.05676 D17 -0.19478 0.00004 0.00000 -0.11891 -0.11909 -0.31388 D18 2.42483 0.00252 0.00000 -0.07222 -0.07277 2.35205 D19 -2.06754 0.00058 0.00000 -0.13619 -0.13563 -2.20317 D20 -2.89693 -0.00068 0.00000 -0.12036 -0.12040 -3.01733 D21 -0.27732 0.00181 0.00000 -0.07367 -0.07408 -0.35140 D22 1.51349 -0.00013 0.00000 -0.13764 -0.13694 1.37655 D23 1.53079 -0.00151 0.00000 -0.08695 -0.08756 1.44324 D24 -2.13278 0.00097 0.00000 -0.04027 -0.04124 -2.17402 D25 -0.34197 -0.00097 0.00000 -0.10424 -0.10409 -0.44606 D26 -2.97571 -0.00158 0.00000 0.14675 0.14685 -2.82886 D27 1.14752 0.00116 0.00000 0.22894 0.22863 1.37616 D28 -0.87491 0.00208 0.00000 0.22283 0.22296 -0.65195 D29 -0.96991 -0.00251 0.00000 0.16274 0.16296 -0.80695 D30 -3.12986 0.00022 0.00000 0.24492 0.24474 -2.88512 D31 1.13089 0.00114 0.00000 0.23882 0.23907 1.36996 D32 1.21978 -0.00502 0.00000 0.07834 0.07856 1.29833 D33 -0.94018 -0.00229 0.00000 0.16052 0.16034 -0.77983 D34 -2.96261 -0.00137 0.00000 0.15442 0.15467 -2.80794 D35 -0.61671 0.00124 0.00000 0.09079 0.08944 -0.52728 D36 -2.72795 -0.00107 0.00000 0.00901 0.00798 -2.71997 D37 1.53931 0.00034 0.00000 0.02019 0.02017 1.55948 D38 -2.74075 -0.00044 0.00000 0.05081 0.05007 -2.69068 D39 1.43119 -0.00275 0.00000 -0.03097 -0.03139 1.39980 D40 -0.58473 -0.00135 0.00000 -0.01978 -0.01920 -0.60393 D41 1.54693 0.00046 0.00000 0.02207 0.02143 1.56836 D42 -0.56432 -0.00185 0.00000 -0.05971 -0.06003 -0.62434 D43 -2.58024 -0.00044 0.00000 -0.04853 -0.04784 -2.62808 Item Value Threshold Converged? Maximum Force 0.043851 0.000450 NO RMS Force 0.006544 0.000300 NO Maximum Displacement 0.269448 0.001800 NO RMS Displacement 0.071300 0.001200 NO Predicted change in Energy=-9.064491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253823 1.249776 -0.008033 2 6 0 -0.639621 2.592629 -0.033537 3 1 0 -1.017597 0.483969 0.196060 4 1 0 -1.697340 2.852104 0.115556 5 6 0 1.086248 3.115062 1.884518 6 1 0 1.562486 4.102314 1.966697 7 1 0 0.096850 3.021926 2.357794 8 6 0 1.845480 1.924497 1.695026 9 1 0 2.881584 1.992843 1.335060 10 1 0 1.602144 1.038118 2.298787 11 6 0 1.098402 0.877702 -0.029666 12 1 0 1.396305 -0.163650 0.152514 13 1 0 1.820170 1.474323 -0.608742 14 6 0 0.337252 3.610135 -0.017569 15 1 0 1.319373 3.411655 -0.476616 16 1 0 0.075809 4.670867 0.087711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397406 0.000000 3 H 1.100665 2.154536 0.000000 4 H 2.160201 1.099238 2.465075 0.000000 5 C 2.976043 2.632583 3.768249 3.308585 0.000000 6 H 3.916059 3.336070 4.783765 3.951736 1.099192 7 H 2.976681 2.538730 3.515155 2.876733 1.100715 8 C 2.786168 3.100009 3.538252 3.988327 1.424704 9 H 3.490963 3.825138 4.333316 4.815813 2.187352 10 H 2.968305 3.589115 3.404642 4.352429 2.179785 11 C 1.402648 2.441662 2.164123 3.425715 2.944491 12 H 2.178640 3.431717 2.499645 4.320506 3.721011 13 H 2.170880 2.762615 3.111499 3.846526 3.073599 14 C 2.433260 1.410622 3.413819 2.175292 2.103337 15 H 2.714449 2.169051 3.805951 3.124791 2.391081 16 H 3.438268 2.201276 4.328670 2.540222 2.582640 6 7 8 9 10 6 H 0.000000 7 H 1.862333 0.000000 8 C 2.212866 2.168252 0.000000 9 H 2.566876 3.140022 1.098981 0.000000 10 H 3.082394 2.490961 1.099730 1.864735 0.000000 11 C 3.820859 3.361662 2.151388 2.507140 2.387715 12 H 4.638677 4.086532 2.634666 2.873139 2.468422 13 H 3.688580 3.763674 2.347477 2.274604 2.948141 14 C 2.383433 2.458889 2.837095 3.304370 3.685204 15 H 2.550665 3.111323 2.684112 2.781312 3.662854 16 H 2.462529 2.805838 3.641118 4.074318 4.518342 11 12 13 14 15 11 C 0.000000 12 H 1.098339 0.000000 13 H 1.101015 1.855297 0.000000 14 C 2.836492 3.923260 2.666501 0.000000 15 H 2.582539 3.631050 2.005370 1.102126 0.000000 16 H 3.930340 5.012032 3.707524 1.097538 1.857561 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 1.290015 -0.608275 -0.341891 2 6 0 1.218260 0.783196 -0.235101 3 1 0 1.877845 -1.045967 -1.163077 4 1 0 1.774960 1.407572 -0.948238 5 6 0 -1.404081 0.653228 -0.427275 6 1 0 -2.046883 1.402156 0.056602 7 1 0 -1.021057 0.925141 -1.422730 8 6 0 -1.483118 -0.731755 -0.102688 9 1 0 -1.968463 -1.043292 0.832804 10 1 0 -1.491646 -1.468549 -0.919063 11 6 0 0.474432 -1.443595 0.435595 12 1 0 0.420892 -2.521676 0.232558 13 1 0 0.214149 -1.149690 1.464239 14 6 0 0.268673 1.379348 0.620901 15 1 0 -0.042149 0.838170 1.529305 16 1 0 0.097265 2.463244 0.640355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3183384 3.8326164 2.4681899 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.8990311319 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=883444. SCF Done: E(RAM1) = 0.118670634179 A.U. after 14 cycles Convg = 0.4084D-08 -V/T = 1.0056 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 0.012291917 0.003819625 0.001300565 2 6 0.017866082 0.006995807 0.000031325 3 1 -0.000167338 -0.000076667 -0.001071601 4 1 -0.000052549 0.000135629 -0.001234906 5 6 0.012720787 -0.025511283 -0.017644562 6 1 0.001561268 -0.002976676 -0.002386257 7 1 0.002611326 0.001031970 0.003488712 8 6 -0.022935931 0.021869542 -0.000322951 9 1 -0.001353395 0.000694124 0.001569597 10 1 -0.000617548 0.000582520 -0.002124466 11 6 -0.009544701 0.014831591 0.008202862 12 1 -0.001400250 0.001487565 0.001231586 13 1 0.000193644 -0.002275570 -0.001723493 14 6 -0.007597247 -0.021782900 0.011977739 15 1 -0.000888682 0.003713399 -0.001370132 16 1 -0.002687381 -0.002538676 0.000075982 ------------------------------------------------------------------- Cartesian Forces: Max 0.025511283 RMS 0.008911323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036180213 RMS 0.005415522 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10050 -0.00697 0.00561 0.00578 0.01219 Eigenvalues --- 0.01495 0.01682 0.01800 0.02277 0.02555 Eigenvalues --- 0.02851 0.03134 0.03517 0.03554 0.03912 Eigenvalues --- 0.03966 0.04589 0.04759 0.04961 0.05133 Eigenvalues --- 0.06070 0.06847 0.07031 0.08946 0.09795 Eigenvalues --- 0.11365 0.12221 0.12563 0.29464 0.29920 Eigenvalues --- 0.37770 0.38584 0.38708 0.38741 0.38854 Eigenvalues --- 0.40586 0.41254 0.42081 0.43028 0.43096 Eigenvalues --- 0.45221 0.73658 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D18 D7 1 0.67855 0.54228 0.15582 0.15310 0.13962 R8 D15 D20 D12 D19 1 -0.13127 -0.13108 -0.11552 -0.11545 0.10381 RFO step: Lambda0=4.581661687D-04 Lambda=-8.51870512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08429828 RMS(Int)= 0.00468921 Iteration 2 RMS(Cart)= 0.00527506 RMS(Int)= 0.00132716 Iteration 3 RMS(Cart)= 0.00001516 RMS(Int)= 0.00132706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64072 -0.01172 0.00000 0.00117 0.00213 2.64285 R2 2.07996 -0.00003 0.00000 0.00248 0.00248 2.08243 R3 2.65062 -0.01768 0.00000 -0.03070 -0.03069 2.61992 R4 2.07726 -0.00008 0.00000 0.00354 0.00354 2.08080 R5 2.66569 -0.02249 0.00000 -0.03853 -0.03756 2.62813 R6 2.07717 -0.00218 0.00000 0.00050 0.00050 2.07767 R7 2.08005 -0.00093 0.00000 -0.00256 -0.00256 2.07749 R8 2.69230 -0.03618 0.00000 -0.04472 -0.04549 2.64681 R9 3.97473 -0.01051 0.00000 -0.03793 -0.03876 3.93597 R10 2.07677 -0.00175 0.00000 0.00234 0.00234 2.07911 R11 2.07819 -0.00150 0.00000 -0.00211 -0.00211 2.07608 R12 4.06553 -0.01118 0.00000 -0.03222 -0.03217 4.03336 R13 2.07556 -0.00159 0.00000 0.00261 0.00261 2.07818 R14 2.08062 -0.00020 0.00000 -0.00279 -0.00279 2.07783 R15 2.08272 -0.00089 0.00000 -0.00358 -0.00358 2.07914 R16 2.07405 -0.00181 0.00000 0.00169 0.00169 2.07573 A1 2.07192 0.00091 0.00000 -0.01178 -0.01100 2.06092 A2 2.11857 -0.00215 0.00000 0.00821 0.00644 2.12500 A3 2.07976 0.00118 0.00000 0.00282 0.00371 2.08347 A4 2.08290 0.00009 0.00000 -0.01598 -0.01570 2.06720 A5 2.09643 -0.00040 0.00000 0.01764 0.01675 2.11318 A6 2.08812 0.00025 0.00000 -0.00100 -0.00055 2.08756 A7 2.01894 0.00072 0.00000 -0.00284 -0.00416 2.01478 A8 2.12894 -0.00139 0.00000 -0.01738 -0.01618 2.11276 A9 1.58129 0.00018 0.00000 -0.04865 -0.04483 1.53646 A10 2.05499 -0.00008 0.00000 0.02238 0.02304 2.07802 A11 1.65957 0.00045 0.00000 -0.02600 -0.02584 1.63373 A12 1.84023 0.00119 0.00000 0.06461 0.05871 1.89894 A13 2.08749 -0.00035 0.00000 -0.02174 -0.02043 2.06707 A14 2.07442 0.00014 0.00000 0.02884 0.02824 2.10266 A15 1.90517 0.00048 0.00000 0.01400 0.00858 1.91375 A16 2.02479 0.00023 0.00000 -0.00568 -0.00587 2.01892 A17 1.66600 -0.00087 0.00000 -0.02683 -0.02592 1.64008 A18 1.54190 0.00041 0.00000 0.01077 0.01340 1.55530 A19 1.76536 -0.00003 0.00000 -0.00581 -0.00765 1.75771 A20 2.10647 -0.00087 0.00000 -0.02748 -0.02660 2.07988 A21 2.09019 0.00077 0.00000 0.03171 0.03103 2.12122 A22 1.80716 -0.00053 0.00000 -0.00476 -0.00396 1.80319 A23 1.50107 0.00151 0.00000 0.01571 0.01569 1.51676 A24 2.00777 -0.00020 0.00000 -0.00348 -0.00350 2.00427 A25 1.65797 0.00157 0.00000 0.04194 0.03806 1.69603 A26 2.07429 0.00174 0.00000 0.02630 0.02691 2.10121 A27 2.13324 -0.00246 0.00000 -0.02517 -0.02480 2.10844 A28 1.58774 0.00000 0.00000 -0.04232 -0.04203 1.54571 A29 1.79832 0.00076 0.00000 -0.00064 0.00205 1.80036 A30 2.01117 -0.00008 0.00000 -0.00079 -0.00123 2.00993 D1 -0.03620 0.00027 0.00000 0.00488 0.00504 -0.03116 D2 2.91507 -0.00003 0.00000 0.00869 0.00794 2.92301 D3 -3.00415 0.00053 0.00000 0.00962 0.01027 -2.99388 D4 -0.05289 0.00023 0.00000 0.01343 0.01318 -0.03971 D5 0.99259 0.00019 0.00000 0.00960 0.00821 1.00080 D6 2.96892 -0.00090 0.00000 -0.01351 -0.01401 2.95491 D7 -0.60908 -0.00174 0.00000 -0.01227 -0.01250 -0.62158 D8 -1.97460 0.00047 0.00000 0.01577 0.01494 -1.95967 D9 0.00173 -0.00061 0.00000 -0.00734 -0.00729 -0.00556 D10 2.70691 -0.00145 0.00000 -0.00610 -0.00578 2.70113 D11 -1.10804 0.00138 0.00000 0.03985 0.04131 -1.06673 D12 0.53037 0.00248 0.00000 0.01793 0.01823 0.54860 D13 -3.00746 0.00012 0.00000 0.01918 0.02080 -2.98666 D14 1.84265 0.00106 0.00000 0.04204 0.04263 1.88528 D15 -2.80212 0.00216 0.00000 0.02013 0.01955 -2.78257 D16 -0.05676 -0.00021 0.00000 0.02138 0.02211 -0.03465 D17 -0.31388 0.00036 0.00000 0.14629 0.14647 -0.16740 D18 2.35205 0.00046 0.00000 0.14815 0.14934 2.50139 D19 -2.20317 0.00132 0.00000 0.18257 0.18437 -2.01880 D20 -3.01733 0.00209 0.00000 0.14097 0.14013 -2.87720 D21 -0.35140 0.00219 0.00000 0.14283 0.14300 -0.20840 D22 1.37655 0.00305 0.00000 0.17725 0.17803 1.55459 D23 1.44324 0.00085 0.00000 0.12323 0.12353 1.56677 D24 -2.17402 0.00095 0.00000 0.12509 0.12640 -2.04762 D25 -0.44606 0.00181 0.00000 0.15951 0.16143 -0.28463 D26 -2.82886 -0.00016 0.00000 -0.18036 -0.18096 -3.00982 D27 1.37616 -0.00201 0.00000 -0.20504 -0.20514 1.17101 D28 -0.65195 -0.00203 0.00000 -0.19287 -0.19331 -0.84526 D29 -0.80695 0.00061 0.00000 -0.18970 -0.18926 -0.99621 D30 -2.88512 -0.00124 0.00000 -0.21438 -0.21345 -3.09857 D31 1.36996 -0.00126 0.00000 -0.20221 -0.20161 1.16835 D32 1.29833 0.00101 0.00000 -0.15820 -0.15852 1.13981 D33 -0.77983 -0.00084 0.00000 -0.18288 -0.18271 -0.96254 D34 -2.80794 -0.00086 0.00000 -0.17070 -0.17087 -2.97881 D35 -0.52728 -0.00090 0.00000 -0.12980 -0.12867 -0.65595 D36 -2.71997 0.00029 0.00000 -0.09479 -0.09450 -2.81448 D37 1.55948 0.00017 0.00000 -0.09471 -0.09441 1.46506 D38 -2.69068 -0.00025 0.00000 -0.09749 -0.09653 -2.78722 D39 1.39980 0.00094 0.00000 -0.06249 -0.06236 1.33744 D40 -0.60393 0.00081 0.00000 -0.06240 -0.06227 -0.66621 D41 1.56836 -0.00051 0.00000 -0.09239 -0.09133 1.47703 D42 -0.62434 0.00068 0.00000 -0.05739 -0.05716 -0.68150 D43 -2.62808 0.00055 0.00000 -0.05731 -0.05707 -2.68515 Item Value Threshold Converged? Maximum Force 0.036180 0.000450 NO RMS Force 0.005416 0.000300 NO Maximum Displacement 0.321920 0.001800 NO RMS Displacement 0.084208 0.001200 NO Predicted change in Energy=-6.623543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219657 1.241057 -0.034100 2 6 0 -0.637279 2.575779 -0.031322 3 1 0 -0.977192 0.460125 0.140924 4 1 0 -1.707324 2.790163 0.115294 5 6 0 1.141541 3.125634 1.847353 6 1 0 1.700220 4.071192 1.796344 7 1 0 0.184067 3.171313 2.385640 8 6 0 1.795007 1.892860 1.724784 9 1 0 2.851388 1.888191 1.417351 10 1 0 1.467879 1.027525 2.317351 11 6 0 1.123307 0.896764 -0.039335 12 1 0 1.408815 -0.150532 0.136870 13 1 0 1.867600 1.492444 -0.587221 14 6 0 0.284419 3.616278 0.013569 15 1 0 1.276016 3.501814 -0.449188 16 1 0 -0.045085 4.653663 0.161245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398535 0.000000 3 H 1.101975 2.149698 0.000000 4 H 2.152951 1.101114 2.441890 0.000000 5 C 2.990711 2.644988 3.808657 3.350910 0.000000 6 H 3.878932 3.322729 4.790486 4.009778 1.099456 7 H 3.121542 2.621255 3.706456 2.979447 1.099361 8 C 2.752706 3.076736 3.499490 3.957515 1.400632 9 H 3.457862 3.839562 4.280966 4.826050 2.154006 10 H 2.902188 3.513553 3.322221 4.247100 2.174731 11 C 1.386405 2.432863 2.152962 3.409009 2.920237 12 H 2.148877 3.412853 2.462915 4.284679 3.705462 13 H 2.173885 2.785149 3.112670 3.867516 3.020202 14 C 2.428588 1.390748 3.401350 2.158669 2.082824 15 H 2.742327 2.166299 3.831064 3.118558 2.331029 16 H 3.422647 2.169188 4.295928 2.497555 2.566304 6 7 8 9 10 6 H 0.000000 7 H 1.858970 0.000000 8 C 2.181567 2.160162 0.000000 9 H 2.496861 3.114256 1.100218 0.000000 10 H 3.096666 2.499733 1.098615 1.861409 0.000000 11 C 3.712080 3.454888 2.134363 2.468021 2.385330 12 H 4.545516 4.194237 2.616499 2.806607 2.479073 13 H 3.515585 3.806676 2.347545 2.267767 2.968579 14 C 2.321579 2.415529 2.860123 3.397973 3.661917 15 H 2.355112 3.055786 2.753949 2.927379 3.716538 16 H 2.461486 2.682872 3.667782 4.197046 4.481823 11 12 13 14 15 11 C 0.000000 12 H 1.099723 0.000000 13 H 1.099538 1.853148 0.000000 14 C 2.846452 3.932979 2.716263 0.000000 15 H 2.641512 3.701450 2.099189 1.100232 0.000000 16 H 3.939500 5.019433 3.769863 1.098430 1.855988 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 1.278176 -0.639696 -0.309916 2 6 0 1.226627 0.756346 -0.244271 3 1 0 1.877463 -1.099505 -1.112275 4 1 0 1.808955 1.337618 -0.976027 5 6 0 -1.414231 0.661469 -0.357563 6 1 0 -2.002641 1.347078 0.268950 7 1 0 -1.133235 1.049543 -1.347025 8 6 0 -1.469184 -0.724169 -0.160693 9 1 0 -1.985648 -1.106327 0.732447 10 1 0 -1.428793 -1.410678 -1.017447 11 6 0 0.444684 -1.437543 0.458750 12 1 0 0.392789 -2.515987 0.249808 13 1 0 0.154961 -1.150485 1.479849 14 6 0 0.299237 1.403186 0.565499 15 1 0 -0.039258 0.939559 1.504106 16 1 0 0.163549 2.491620 0.506775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3451651 3.8888780 2.4622216 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2012775871 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=883444. SCF Done: E(RAM1) = 0.113604776727 A.U. after 14 cycles Convg = 0.3872D-08 -V/T = 1.0053 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 -0.000090777 0.005620724 0.000816374 2 6 0.004244202 -0.001851229 -0.000426471 3 1 0.000042469 -0.000164301 -0.000715199 4 1 -0.000070343 0.000285640 -0.000819044 5 6 0.002387740 -0.010729005 -0.005203129 6 1 0.002109389 -0.001110888 0.001113534 7 1 0.001169598 0.000444199 0.002869149 8 6 -0.007317239 0.010844457 -0.002315565 9 1 -0.000404669 -0.001252107 0.000538316 10 1 -0.001165082 0.000581662 -0.000875912 11 6 -0.000074053 0.003997393 0.004692572 12 1 0.000825161 0.001001530 0.000809340 13 1 -0.000319704 0.000065756 -0.001443136 14 6 -0.000314719 -0.008562488 0.004471411 15 1 -0.000142523 0.001763094 -0.003576337 16 1 -0.000879449 -0.000934436 0.000064095 ------------------------------------------------------------------- Cartesian Forces: Max 0.010844457 RMS 0.003398208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014562079 RMS 0.002151156 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09917 -0.00432 -0.00115 0.00577 0.01333 Eigenvalues --- 0.01573 0.01691 0.01806 0.02271 0.02640 Eigenvalues --- 0.02731 0.03148 0.03517 0.03687 0.03932 Eigenvalues --- 0.04086 0.04567 0.04773 0.05075 0.05170 Eigenvalues --- 0.06072 0.06889 0.07038 0.09089 0.09978 Eigenvalues --- 0.11363 0.12226 0.12565 0.29624 0.29953 Eigenvalues --- 0.38326 0.38586 0.38709 0.38743 0.39354 Eigenvalues --- 0.40606 0.41255 0.42085 0.43028 0.43101 Eigenvalues --- 0.46180 0.74876 Eigenvectors required to have negative eigenvalues: R12 R9 D10 R8 D18 1 0.67542 0.55827 0.14759 -0.14480 0.14446 D7 D20 D15 D12 R3 1 0.13283 -0.12451 -0.12436 -0.11127 -0.09437 RFO step: Lambda0=9.216266487D-05 Lambda=-5.30005347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09718941 RMS(Int)= 0.01357771 Iteration 2 RMS(Cart)= 0.01218346 RMS(Int)= 0.00119875 Iteration 3 RMS(Cart)= 0.00015837 RMS(Int)= 0.00118831 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64285 -0.00790 0.00000 -0.00780 -0.00841 2.63444 R2 2.08243 -0.00003 0.00000 -0.00337 -0.00337 2.07906 R3 2.61992 -0.00271 0.00000 -0.00785 -0.00799 2.61194 R4 2.08080 0.00001 0.00000 -0.00229 -0.00229 2.07852 R5 2.62813 -0.00570 0.00000 -0.01569 -0.01613 2.61201 R6 2.07767 0.00006 0.00000 0.00148 0.00148 2.07915 R7 2.07749 0.00040 0.00000 0.00889 0.00889 2.08638 R8 2.64681 -0.01456 0.00000 -0.06070 -0.06013 2.58668 R9 3.93597 -0.00061 0.00000 0.07925 0.07957 4.01553 R10 2.07911 -0.00053 0.00000 -0.00541 -0.00541 2.07370 R11 2.07608 -0.00058 0.00000 0.00105 0.00105 2.07713 R12 4.03336 -0.00544 0.00000 -0.13719 -0.13709 3.89627 R13 2.07818 -0.00061 0.00000 -0.00798 -0.00798 2.07020 R14 2.07783 0.00054 0.00000 0.00558 0.00558 2.08341 R15 2.07914 0.00119 0.00000 0.01109 0.01109 2.09023 R16 2.07573 -0.00061 0.00000 -0.00159 -0.00159 2.07414 A1 2.06092 0.00069 0.00000 0.02535 0.02497 2.08589 A2 2.12500 -0.00121 0.00000 -0.04977 -0.04939 2.07561 A3 2.08347 0.00047 0.00000 0.02233 0.02197 2.10544 A4 2.06720 0.00078 0.00000 0.01885 0.01823 2.08543 A5 2.11318 -0.00132 0.00000 -0.04243 -0.04294 2.07025 A6 2.08756 0.00052 0.00000 0.01658 0.01663 2.10420 A7 2.01478 0.00040 0.00000 0.01018 0.00809 2.02287 A8 2.11276 -0.00158 0.00000 0.01268 0.01316 2.12593 A9 1.53646 0.00239 0.00000 0.07505 0.07583 1.61229 A10 2.07802 0.00042 0.00000 -0.04377 -0.04339 2.03463 A11 1.63373 0.00157 0.00000 0.02266 0.02325 1.65699 A12 1.89894 -0.00191 0.00000 -0.03934 -0.04299 1.85595 A13 2.06707 0.00032 0.00000 0.05276 0.05209 2.11916 A14 2.10266 -0.00027 0.00000 -0.02976 -0.02866 2.07400 A15 1.91375 0.00166 0.00000 0.02756 0.02427 1.93801 A16 2.01892 -0.00001 0.00000 0.00452 0.00241 2.02133 A17 1.64008 -0.00140 0.00000 -0.04671 -0.04509 1.59500 A18 1.55530 -0.00047 0.00000 -0.04627 -0.04569 1.50961 A19 1.75771 0.00046 0.00000 -0.00807 -0.01204 1.74567 A20 2.07988 0.00009 0.00000 0.04861 0.04829 2.12816 A21 2.12122 -0.00001 0.00000 -0.03667 -0.03602 2.08520 A22 1.80319 -0.00109 0.00000 -0.01199 -0.00943 1.79376 A23 1.51676 0.00069 0.00000 -0.01968 -0.01984 1.49691 A24 2.00427 -0.00012 0.00000 0.00130 0.00093 2.00520 A25 1.69603 0.00144 0.00000 0.01738 0.01722 1.71325 A26 2.10121 0.00045 0.00000 -0.02175 -0.02179 2.07941 A27 2.10844 -0.00123 0.00000 0.02268 0.02135 2.12979 A28 1.54571 0.00164 0.00000 0.00770 0.00634 1.55205 A29 1.80036 -0.00045 0.00000 0.02647 0.02731 1.82767 A30 2.00993 -0.00017 0.00000 -0.02220 -0.02247 1.98746 D1 -0.03116 0.00016 0.00000 0.00088 0.00130 -0.02986 D2 2.92301 0.00002 0.00000 -0.03974 -0.04021 2.88280 D3 -2.99388 0.00036 0.00000 0.01174 0.01381 -2.98007 D4 -0.03971 0.00023 0.00000 -0.02888 -0.02770 -0.06741 D5 1.00080 0.00016 0.00000 0.11170 0.10960 1.11040 D6 2.95491 -0.00082 0.00000 0.11242 0.11038 3.06529 D7 -0.62158 -0.00095 0.00000 0.14834 0.14744 -0.47414 D8 -1.95967 0.00035 0.00000 0.12253 0.12207 -1.83760 D9 -0.00556 -0.00063 0.00000 0.12324 0.12285 0.11729 D10 2.70113 -0.00076 0.00000 0.15917 0.15990 2.86104 D11 -1.06673 -0.00019 0.00000 0.00027 0.00352 -1.06322 D12 0.54860 0.00265 0.00000 0.01626 0.01730 0.56590 D13 -2.98666 -0.00019 0.00000 -0.05172 -0.05065 -3.03731 D14 1.88528 -0.00031 0.00000 -0.04068 -0.03837 1.84691 D15 -2.78257 0.00254 0.00000 -0.02468 -0.02459 -2.80716 D16 -0.03465 -0.00031 0.00000 -0.09266 -0.09254 -0.12719 D17 -0.16740 -0.00063 0.00000 0.04932 0.04948 -0.11792 D18 2.50139 -0.00055 0.00000 0.11554 0.11631 2.61771 D19 -2.01880 -0.00016 0.00000 0.06168 0.06151 -1.95729 D20 -2.87720 0.00128 0.00000 0.10233 0.10203 -2.77517 D21 -0.20840 0.00136 0.00000 0.16854 0.16886 -0.03955 D22 1.55459 0.00175 0.00000 0.11468 0.11406 1.66864 D23 1.56677 0.00038 0.00000 0.12248 0.12092 1.68769 D24 -2.04762 0.00046 0.00000 0.18869 0.18775 -1.85987 D25 -0.28463 0.00085 0.00000 0.13484 0.13295 -0.15167 D26 -3.00982 -0.00009 0.00000 -0.02004 -0.02093 -3.03074 D27 1.17101 -0.00082 0.00000 0.00011 -0.00071 1.17030 D28 -0.84526 -0.00102 0.00000 0.01886 0.01837 -0.82689 D29 -0.99621 0.00043 0.00000 -0.00601 -0.00544 -1.00165 D30 -3.09857 -0.00031 0.00000 0.01414 0.01478 -3.08379 D31 1.16835 -0.00050 0.00000 0.03289 0.03386 1.20220 D32 1.13981 0.00103 0.00000 -0.05535 -0.05482 1.08500 D33 -0.96254 0.00029 0.00000 -0.03520 -0.03460 -0.99715 D34 -2.97881 0.00010 0.00000 -0.01645 -0.01553 -2.99434 D35 -0.65595 -0.00051 0.00000 -0.17490 -0.17678 -0.83273 D36 -2.81448 -0.00038 0.00000 -0.22031 -0.22115 -3.03562 D37 1.46506 -0.00036 0.00000 -0.21641 -0.21728 1.24778 D38 -2.78722 -0.00072 0.00000 -0.21991 -0.22038 -3.00760 D39 1.33744 -0.00059 0.00000 -0.26532 -0.26475 1.07269 D40 -0.66621 -0.00058 0.00000 -0.26142 -0.26089 -0.92709 D41 1.47703 -0.00065 0.00000 -0.22047 -0.22217 1.25486 D42 -0.68150 -0.00052 0.00000 -0.26588 -0.26654 -0.94804 D43 -2.68515 -0.00051 0.00000 -0.26198 -0.26268 -2.94782 Item Value Threshold Converged? Maximum Force 0.014562 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.424954 0.001800 NO RMS Displacement 0.105022 0.001200 NO Predicted change in Energy=-4.500734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212453 1.230004 0.005849 2 6 0 -0.661728 2.549319 -0.026284 3 1 0 -0.919538 0.422403 0.247168 4 1 0 -1.723821 2.764298 0.162210 5 6 0 1.185970 3.128002 1.847476 6 1 0 1.805169 4.036713 1.810556 7 1 0 0.251397 3.204560 2.430287 8 6 0 1.730840 1.878270 1.725298 9 1 0 2.790443 1.737994 1.476808 10 1 0 1.243003 1.035213 2.234660 11 6 0 1.147187 0.985544 -0.039209 12 1 0 1.557478 -0.025959 0.053774 13 1 0 1.813045 1.712839 -0.532328 14 6 0 0.273195 3.567358 -0.020446 15 1 0 1.250223 3.404244 -0.512659 16 1 0 -0.016687 4.623466 0.052397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394085 0.000000 3 H 1.100192 2.159865 0.000000 4 H 2.159338 1.099904 2.477612 0.000000 5 C 2.991583 2.694408 3.783440 3.382201 0.000000 6 H 3.899408 3.416417 4.788680 4.097543 1.100240 7 H 3.161001 2.701459 3.725251 3.039653 1.104064 8 C 2.674536 3.040186 3.365846 3.893967 1.368810 9 H 3.382182 3.851625 4.123924 4.812488 2.154959 10 H 2.669062 3.321504 3.000374 4.010840 2.129068 11 C 1.382177 2.391178 2.161132 3.383375 2.855032 12 H 2.170806 3.400492 2.524686 4.308622 3.647308 13 H 2.150677 2.660880 3.120874 3.754647 2.838904 14 C 2.387419 1.382215 3.374162 2.160171 2.124929 15 H 2.671253 2.150119 3.765180 3.116074 2.377114 16 H 3.399423 2.173557 4.301396 2.526434 2.627757 6 7 8 9 10 6 H 0.000000 7 H 1.868356 0.000000 8 C 2.161405 2.108271 0.000000 9 H 2.523145 3.083292 1.097352 0.000000 10 H 3.083002 2.393245 1.099172 1.860863 0.000000 11 C 3.628251 3.438732 2.061818 2.358977 2.276428 12 H 4.433164 4.217810 2.539712 2.580069 2.445658 13 H 3.299933 3.666206 2.265171 2.234405 2.905228 14 C 2.433065 2.477537 2.832909 3.453241 3.526725 15 H 2.470892 3.114235 2.751008 3.017721 3.627689 16 H 2.598954 2.782000 3.659037 4.270231 4.384593 11 12 13 14 15 11 C 0.000000 12 H 1.095502 0.000000 13 H 1.102493 1.852633 0.000000 14 C 2.725798 3.816650 2.464225 0.000000 15 H 2.466755 3.490207 1.782696 1.106103 0.000000 16 H 3.820664 4.908681 3.487345 1.097589 1.846849 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 1.165208 -0.791069 -0.331851 2 6 0 1.319863 0.593321 -0.276907 3 1 0 1.628743 -1.355981 -1.154307 4 1 0 1.927071 1.100979 -1.040693 5 6 0 -1.365828 0.803739 -0.328130 6 1 0 -1.919076 1.505997 0.313179 7 1 0 -1.097631 1.176356 -1.332214 8 6 0 -1.494990 -0.552194 -0.192464 9 1 0 -2.070586 -0.992384 0.631614 10 1 0 -1.366010 -1.188331 -1.079522 11 6 0 0.250508 -1.395456 0.509846 12 1 0 0.038156 -2.469012 0.459768 13 1 0 -0.001098 -0.917020 1.470723 14 6 0 0.494098 1.318954 0.560998 15 1 0 0.146454 0.859227 1.505063 16 1 0 0.500820 2.416400 0.577437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5173401 3.8979514 2.5512878 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 143.1760006018 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=883444. SCF Done: E(RAM1) = 0.117481372737 A.U. after 14 cycles Convg = 0.9584D-08 -V/T = 1.0055 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 -0.003038221 -0.005822323 -0.000753728 2 6 -0.003957149 0.003285949 0.007140175 3 1 -0.000287305 -0.000555668 -0.003091444 4 1 -0.000616162 0.000206600 -0.002167547 5 6 -0.010765558 0.017389858 0.001988552 6 1 -0.001406232 -0.000858826 -0.002752601 7 1 0.000252321 0.005187794 -0.002268639 8 6 0.006976782 -0.020141657 0.000128016 9 1 0.003110847 0.000776491 0.002213827 10 1 0.002294617 -0.002102593 0.005718273 11 6 0.004415033 -0.001817536 -0.002341929 12 1 -0.000976379 -0.001797892 0.001269386 13 1 0.003383143 -0.007137308 -0.007380502 14 6 0.003787803 0.007059698 -0.001585309 15 1 -0.001608340 0.007405430 0.000583173 16 1 -0.001565201 -0.001078017 0.003300295 ------------------------------------------------------------------- Cartesian Forces: Max 0.020141657 RMS 0.005405884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027529774 RMS 0.004543711 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09920 -0.00676 0.00461 0.00583 0.01404 Eigenvalues --- 0.01577 0.01763 0.01821 0.02289 0.02665 Eigenvalues --- 0.02842 0.03144 0.03526 0.03764 0.04001 Eigenvalues --- 0.04153 0.04674 0.04784 0.05138 0.05455 Eigenvalues --- 0.06224 0.06894 0.07077 0.09072 0.10474 Eigenvalues --- 0.11280 0.12181 0.12504 0.29709 0.29787 Eigenvalues --- 0.38414 0.38586 0.38708 0.38743 0.39605 Eigenvalues --- 0.40623 0.41257 0.42108 0.43021 0.43113 Eigenvalues --- 0.46747 0.75555 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D18 R8 1 0.67724 0.56045 0.14415 0.14285 -0.14165 D7 D20 D15 D12 R3 1 0.12785 -0.12522 -0.12460 -0.11056 -0.09205 RFO step: Lambda0=4.811825425D-06 Lambda=-1.41915327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.10548714 RMS(Int)= 0.00971474 Iteration 2 RMS(Cart)= 0.00934683 RMS(Int)= 0.00163352 Iteration 3 RMS(Cart)= 0.00008470 RMS(Int)= 0.00163114 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00163114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63444 0.01414 0.00000 0.00897 0.01063 2.64507 R2 2.07906 -0.00009 0.00000 0.00226 0.00226 2.08132 R3 2.61194 0.00942 0.00000 0.03522 0.03431 2.64625 R4 2.07852 0.00026 0.00000 0.00368 0.00368 2.08220 R5 2.61201 0.00690 0.00000 0.01730 0.01991 2.63192 R6 2.07915 -0.00141 0.00000 -0.00366 -0.00366 2.07549 R7 2.08638 -0.00105 0.00000 -0.00917 -0.00917 2.07721 R8 2.58668 0.02753 0.00000 0.09706 0.09539 2.68207 R9 4.01553 -0.00349 0.00000 0.02153 0.02023 4.03577 R10 2.07370 0.00240 0.00000 0.00469 0.00469 2.07838 R11 2.07713 0.00324 0.00000 0.00676 0.00676 2.08390 R12 3.89627 0.01006 0.00000 0.05558 0.05579 3.95206 R13 2.07020 0.00140 0.00000 0.00911 0.00911 2.07931 R14 2.08341 0.00064 0.00000 -0.00084 -0.00084 2.08257 R15 2.09023 -0.00277 0.00000 -0.01136 -0.01136 2.07887 R16 2.07414 -0.00040 0.00000 0.00323 0.00323 2.07737 A1 2.08589 -0.00312 0.00000 -0.01908 -0.01740 2.06849 A2 2.07561 0.00570 0.00000 0.03894 0.03601 2.11162 A3 2.10544 -0.00263 0.00000 -0.02027 -0.01900 2.08644 A4 2.08543 -0.00232 0.00000 -0.01523 -0.01609 2.06934 A5 2.07025 0.00451 0.00000 0.03527 0.03561 2.10586 A6 2.10420 -0.00203 0.00000 -0.01029 -0.01084 2.09336 A7 2.02287 -0.00099 0.00000 -0.00822 -0.00896 2.01391 A8 2.12593 0.00230 0.00000 -0.02615 -0.02641 2.09951 A9 1.61229 -0.00496 0.00000 0.00666 0.01097 1.62326 A10 2.03463 -0.00087 0.00000 0.03331 0.03509 2.06972 A11 1.65699 -0.00440 0.00000 -0.07489 -0.07468 1.58231 A12 1.85595 0.00784 0.00000 0.06354 0.05797 1.91391 A13 2.11916 0.00179 0.00000 -0.00897 -0.00718 2.11197 A14 2.07400 -0.00237 0.00000 -0.01827 -0.02011 2.05389 A15 1.93801 -0.00371 0.00000 -0.02573 -0.02962 1.90839 A16 2.02133 -0.00047 0.00000 -0.00336 -0.00634 2.01499 A17 1.59500 0.00250 0.00000 0.02615 0.02628 1.62128 A18 1.50961 0.00400 0.00000 0.08225 0.08559 1.59520 A19 1.74567 -0.00568 0.00000 -0.05819 -0.06050 1.68517 A20 2.12816 0.00081 0.00000 -0.03725 -0.03654 2.09162 A21 2.08520 0.00057 0.00000 0.03720 0.03645 2.12165 A22 1.79376 0.00283 0.00000 0.00013 -0.00269 1.79107 A23 1.49691 0.00596 0.00000 0.15039 0.15104 1.64796 A24 2.00520 -0.00239 0.00000 -0.02823 -0.03100 1.97420 A25 1.71325 -0.00541 0.00000 -0.03315 -0.03587 1.67738 A26 2.07941 0.00100 0.00000 0.06324 0.06402 2.14343 A27 2.12979 0.00199 0.00000 -0.03963 -0.04122 2.08857 A28 1.55205 0.00231 0.00000 0.07939 0.07912 1.63117 A29 1.82767 0.00099 0.00000 -0.03278 -0.03384 1.79383 A30 1.98746 -0.00194 0.00000 -0.02242 -0.02161 1.96586 D1 -0.02986 -0.00052 0.00000 0.00968 0.01048 -0.01939 D2 2.88280 -0.00004 0.00000 0.05542 0.05637 2.93917 D3 -2.98007 0.00011 0.00000 0.01429 0.01494 -2.96513 D4 -0.06741 0.00059 0.00000 0.06004 0.06084 -0.00657 D5 1.11040 -0.00154 0.00000 0.00367 0.00423 1.11464 D6 3.06529 -0.00184 0.00000 -0.05592 -0.05470 3.01059 D7 -0.47414 -0.00535 0.00000 -0.14512 -0.14435 -0.61850 D8 -1.83760 -0.00086 0.00000 0.00811 0.00848 -1.82912 D9 0.11729 -0.00116 0.00000 -0.05149 -0.05045 0.06683 D10 2.86104 -0.00467 0.00000 -0.14068 -0.14010 2.72093 D11 -1.06322 0.00033 0.00000 -0.01488 -0.01375 -1.07696 D12 0.56590 0.00012 0.00000 0.06944 0.06957 0.63548 D13 -3.03731 0.00226 0.00000 0.06753 0.06705 -2.97027 D14 1.84691 0.00079 0.00000 0.03080 0.03218 1.87908 D15 -2.80716 0.00057 0.00000 0.11511 0.11550 -2.69166 D16 -0.12719 0.00272 0.00000 0.11320 0.11298 -0.01422 D17 -0.11792 0.00158 0.00000 0.13132 0.13180 0.01388 D18 2.61771 -0.00151 0.00000 0.04419 0.04587 2.66358 D19 -1.95729 0.00006 0.00000 0.12140 0.12347 -1.83382 D20 -2.77517 0.00090 0.00000 0.13509 0.13429 -2.64089 D21 -0.03955 -0.00220 0.00000 0.04795 0.04837 0.00882 D22 1.66864 -0.00062 0.00000 0.12516 0.12596 1.79460 D23 1.68769 0.00192 0.00000 0.17293 0.17368 1.86138 D24 -1.85987 -0.00118 0.00000 0.08579 0.08776 -1.77211 D25 -0.15167 0.00040 0.00000 0.16300 0.16535 0.01368 D26 -3.03074 -0.00125 0.00000 -0.15902 -0.15897 3.09347 D27 1.17030 -0.00230 0.00000 -0.23329 -0.23287 0.93743 D28 -0.82689 -0.00103 0.00000 -0.22899 -0.22790 -1.05479 D29 -1.00165 -0.00322 0.00000 -0.17319 -0.17280 -1.17445 D30 -3.08379 -0.00427 0.00000 -0.24745 -0.24670 2.95270 D31 1.20220 -0.00300 0.00000 -0.24315 -0.24173 0.96047 D32 1.08500 -0.00378 0.00000 -0.14939 -0.15086 0.93414 D33 -0.99715 -0.00483 0.00000 -0.22366 -0.22475 -1.22190 D34 -2.99434 -0.00356 0.00000 -0.21936 -0.21979 3.06906 D35 -0.83273 0.00275 0.00000 -0.12600 -0.12207 -0.95480 D36 -3.03562 0.00311 0.00000 -0.06136 -0.05921 -3.09483 D37 1.24778 0.00421 0.00000 -0.06481 -0.06453 1.18325 D38 -3.00760 0.00064 0.00000 -0.12110 -0.11769 -3.12529 D39 1.07269 0.00100 0.00000 -0.05647 -0.05483 1.01786 D40 -0.92709 0.00211 0.00000 -0.05992 -0.06016 -0.98725 D41 1.25486 0.00127 0.00000 -0.11605 -0.11407 1.14079 D42 -0.94804 0.00163 0.00000 -0.05141 -0.05121 -0.99925 D43 -2.94782 0.00273 0.00000 -0.05486 -0.05654 -3.00436 Item Value Threshold Converged? Maximum Force 0.027530 0.000450 NO RMS Force 0.004544 0.000300 NO Maximum Displacement 0.404765 0.001800 NO RMS Displacement 0.109060 0.001200 NO Predicted change in Energy=-1.254938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165408 1.227143 -0.016514 2 6 0 -0.650355 2.539944 0.007399 3 1 0 -0.864895 0.404210 0.199243 4 1 0 -1.718541 2.703156 0.222843 5 6 0 1.217956 3.154675 1.814347 6 1 0 1.919226 3.994215 1.716044 7 1 0 0.300626 3.370621 2.380151 8 6 0 1.691881 1.817463 1.773761 9 1 0 2.763560 1.599470 1.657086 10 1 0 1.107840 1.050521 2.309257 11 6 0 1.209372 0.967366 -0.075085 12 1 0 1.576654 -0.064360 0.031494 13 1 0 1.894662 1.613601 -0.647162 14 6 0 0.226665 3.621566 -0.018765 15 1 0 1.159746 3.618437 -0.601472 16 1 0 -0.155267 4.636242 0.162932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399712 0.000000 3 H 1.101387 2.155039 0.000000 4 H 2.155952 1.101851 2.452432 0.000000 5 C 2.996853 2.670869 3.809447 3.370425 0.000000 6 H 3.873519 3.411322 4.789589 4.138820 1.098304 7 H 3.248952 2.687813 3.861916 3.029277 1.099210 8 C 2.646334 3.021271 3.318659 3.849776 1.419291 9 H 3.393879 3.906504 4.088966 4.833674 2.198246 10 H 2.657361 3.257021 2.959994 3.882365 2.164377 11 C 1.400334 2.436881 2.166792 3.416783 2.890389 12 H 2.169116 3.426740 2.491759 4.307443 3.697217 13 H 2.188825 2.786337 3.129567 3.872890 2.981923 14 C 2.426311 1.392750 3.404469 2.164642 2.135637 15 H 2.795799 2.193247 3.882212 3.130777 2.460618 16 H 3.413834 2.159576 4.291269 2.486813 2.609206 6 7 8 9 10 6 H 0.000000 7 H 1.857357 0.000000 8 C 2.189353 2.171544 0.000000 9 H 2.539917 3.118629 1.099832 0.000000 10 H 3.110561 2.457537 1.102751 1.862279 0.000000 11 C 3.588015 3.553821 2.091342 2.411529 2.387952 12 H 4.407618 4.352417 2.567105 2.611441 2.578943 13 H 3.354501 3.846128 2.437939 2.462670 3.110717 14 C 2.452181 2.413139 2.935097 3.651463 3.578607 15 H 2.467570 3.112808 3.027937 3.427758 3.881910 16 H 2.669808 2.593394 3.735270 4.469232 4.365725 11 12 13 14 15 11 C 0.000000 12 H 1.100324 0.000000 13 H 1.102049 1.837731 0.000000 14 C 2.830841 3.925690 2.684962 0.000000 15 H 2.703280 3.759980 2.135780 1.100090 0.000000 16 H 3.921677 5.011236 3.740966 1.099297 1.830164 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 0.925054 -1.049231 -0.319650 2 6 0 1.391139 0.270600 -0.321704 3 1 0 1.238637 -1.718867 -1.135926 4 1 0 2.070068 0.588318 -1.129285 5 6 0 -1.139340 1.122043 -0.249168 6 1 0 -1.529317 1.836527 0.488194 7 1 0 -0.797664 1.562013 -1.196769 8 6 0 -1.588419 -0.224328 -0.248457 9 1 0 -2.339180 -0.570789 0.476769 10 1 0 -1.565172 -0.772586 -1.204978 11 6 0 -0.095637 -1.452022 0.550341 12 1 0 -0.533185 -2.456908 0.453036 13 1 0 -0.182029 -1.039298 1.568529 14 6 0 0.843185 1.218586 0.539006 15 1 0 0.519502 0.977971 1.562496 16 1 0 1.102449 2.279735 0.415726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2718378 3.9067655 2.4888193 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.9852089723 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=883444. SCF Done: E(RAM1) = 0.114324063197 A.U. after 15 cycles Convg = 0.3332D-08 -V/T = 1.0054 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 0.004640894 0.009524604 -0.001905830 2 6 0.009002188 -0.010031385 -0.001805505 3 1 0.000638793 -0.000041543 -0.001682423 4 1 0.000921105 0.000483283 -0.000657981 5 6 0.005104629 -0.021304507 -0.011669865 6 1 0.000142843 -0.001576622 -0.001604609 7 1 0.000765842 -0.000056935 0.000370187 8 6 -0.013066130 0.018704140 -0.009754954 9 1 -0.001591759 0.002669178 -0.000576500 10 1 0.002416975 0.001082440 0.000543946 11 6 -0.006751803 0.006018166 0.009798670 12 1 -0.001544555 0.000469244 0.001856269 13 1 -0.002046295 0.001511746 0.002144895 14 6 0.002059378 -0.003078100 0.010959552 15 1 0.000357059 -0.004019680 0.002032421 16 1 -0.001049163 -0.000354028 0.001951727 ------------------------------------------------------------------- Cartesian Forces: Max 0.021304507 RMS 0.006315910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028233876 RMS 0.004396960 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09912 -0.00199 0.00429 0.00580 0.01410 Eigenvalues --- 0.01584 0.01754 0.01819 0.02300 0.02666 Eigenvalues --- 0.03107 0.03181 0.03545 0.03822 0.04069 Eigenvalues --- 0.04238 0.04780 0.04980 0.05156 0.05426 Eigenvalues --- 0.06671 0.06889 0.07067 0.09253 0.10836 Eigenvalues --- 0.11354 0.12250 0.12518 0.29743 0.29945 Eigenvalues --- 0.38516 0.38587 0.38708 0.38745 0.39852 Eigenvalues --- 0.40638 0.41258 0.42112 0.43043 0.43116 Eigenvalues --- 0.47705 0.76410 Eigenvectors required to have negative eigenvalues: R12 R9 D10 R8 D20 1 0.67191 0.55198 0.15644 -0.14976 -0.14191 D7 D15 D18 D12 R5 1 0.14141 -0.13900 0.13295 -0.12139 -0.09412 RFO step: Lambda0=1.105527606D-03 Lambda=-8.83034032D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.10405400 RMS(Int)= 0.00600860 Iteration 2 RMS(Cart)= 0.00702799 RMS(Int)= 0.00166095 Iteration 3 RMS(Cart)= 0.00002671 RMS(Int)= 0.00166071 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00166071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64507 -0.01520 0.00000 -0.00324 -0.00244 2.64263 R2 2.08132 -0.00070 0.00000 -0.00026 -0.00026 2.08106 R3 2.64625 -0.01201 0.00000 -0.03430 -0.03340 2.61285 R4 2.08220 -0.00095 0.00000 -0.00080 -0.00080 2.08140 R5 2.63192 -0.00602 0.00000 -0.00376 -0.00381 2.62810 R6 2.07549 -0.00097 0.00000 0.00365 0.00365 2.07915 R7 2.07721 -0.00046 0.00000 -0.00015 -0.00015 2.07705 R8 2.68207 -0.02823 0.00000 -0.11064 -0.11144 2.57063 R9 4.03577 -0.01349 0.00000 -0.04941 -0.05056 3.98521 R10 2.07838 -0.00202 0.00000 0.00249 0.00249 2.08087 R11 2.08390 -0.00177 0.00000 -0.00187 -0.00187 2.08203 R12 3.95206 -0.01101 0.00000 0.09051 0.09107 4.04314 R13 2.07931 -0.00078 0.00000 -0.00213 -0.00213 2.07718 R14 2.08257 -0.00150 0.00000 -0.00473 -0.00473 2.07784 R15 2.07887 -0.00076 0.00000 -0.00280 -0.00280 2.07607 R16 2.07737 0.00036 0.00000 -0.00111 -0.00111 2.07626 A1 2.06849 0.00196 0.00000 -0.00015 0.00106 2.06955 A2 2.11162 -0.00326 0.00000 -0.00494 -0.00763 2.10400 A3 2.08644 0.00117 0.00000 0.00142 0.00258 2.08902 A4 2.06934 0.00143 0.00000 0.00079 0.00240 2.07174 A5 2.10586 -0.00190 0.00000 0.01483 0.01125 2.11711 A6 2.09336 0.00037 0.00000 -0.01348 -0.01171 2.08165 A7 2.01391 0.00050 0.00000 -0.01099 -0.01255 2.00136 A8 2.09951 -0.00066 0.00000 -0.00686 -0.00564 2.09387 A9 1.62326 -0.00094 0.00000 -0.03398 -0.03134 1.59192 A10 2.06972 0.00020 0.00000 0.03893 0.03866 2.10838 A11 1.58231 0.00104 0.00000 -0.04014 -0.03743 1.54487 A12 1.91391 -0.00003 0.00000 0.02445 0.01778 1.93169 A13 2.11197 -0.00219 0.00000 -0.00555 -0.00573 2.10625 A14 2.05389 0.00131 0.00000 0.04276 0.04198 2.09587 A15 1.90839 0.00011 0.00000 0.00003 -0.00524 1.90314 A16 2.01499 0.00045 0.00000 -0.02436 -0.02370 1.99130 A17 1.62128 0.00032 0.00000 -0.07381 -0.07227 1.54901 A18 1.59520 0.00065 0.00000 0.04484 0.04568 1.64088 A19 1.68517 0.00551 0.00000 0.05303 0.05127 1.73644 A20 2.09162 -0.00134 0.00000 0.01036 0.01042 2.10204 A21 2.12165 -0.00089 0.00000 -0.01262 -0.01245 2.10920 A22 1.79107 -0.00105 0.00000 0.00262 0.00257 1.79364 A23 1.64796 -0.00463 0.00000 -0.11686 -0.11660 1.53136 A24 1.97420 0.00212 0.00000 0.02746 0.02589 2.00009 A25 1.67738 0.00459 0.00000 0.10677 0.10237 1.77975 A26 2.14343 -0.00197 0.00000 -0.02777 -0.02503 2.11840 A27 2.08857 -0.00027 0.00000 -0.00057 0.00117 2.08974 A28 1.63117 -0.00430 0.00000 -0.10974 -0.10815 1.52302 A29 1.79383 -0.00117 0.00000 -0.04142 -0.03974 1.75409 A30 1.96586 0.00242 0.00000 0.04281 0.03879 2.00464 D1 -0.01939 0.00006 0.00000 0.01512 0.01541 -0.00397 D2 2.93917 -0.00054 0.00000 0.02692 0.02669 2.96586 D3 -2.96513 0.00067 0.00000 0.03631 0.03698 -2.92815 D4 -0.00657 0.00007 0.00000 0.04811 0.04825 0.04168 D5 1.11464 -0.00290 0.00000 -0.10011 -0.10088 1.01375 D6 3.01059 -0.00103 0.00000 -0.05957 -0.05978 2.95080 D7 -0.61850 -0.00071 0.00000 0.00809 0.00815 -0.61035 D8 -1.82912 -0.00237 0.00000 -0.07853 -0.07889 -1.90801 D9 0.06683 -0.00050 0.00000 -0.03798 -0.03779 0.02904 D10 2.72093 -0.00018 0.00000 0.02968 0.03014 2.75107 D11 -1.07696 0.00232 0.00000 0.05385 0.05609 -1.02088 D12 0.63548 -0.00021 0.00000 -0.01294 -0.01336 0.62211 D13 -2.97027 0.00087 0.00000 0.03537 0.03626 -2.93401 D14 1.87908 0.00181 0.00000 0.06735 0.06892 1.94800 D15 -2.69166 -0.00072 0.00000 0.00056 -0.00053 -2.69219 D16 -0.01422 0.00036 0.00000 0.04887 0.04909 0.03487 D17 0.01388 0.00043 0.00000 0.08974 0.09003 0.10391 D18 2.66358 -0.00038 0.00000 0.11226 0.11340 2.77698 D19 -1.83382 0.00111 0.00000 0.18745 0.18801 -1.64581 D20 -2.64089 0.00020 0.00000 0.04459 0.04334 -2.59755 D21 0.00882 -0.00060 0.00000 0.06712 0.06671 0.07553 D22 1.79460 0.00088 0.00000 0.14230 0.14132 1.93592 D23 1.86138 -0.00116 0.00000 0.05999 0.05951 1.92089 D24 -1.77211 -0.00196 0.00000 0.08251 0.08288 -1.68922 D25 0.01368 -0.00047 0.00000 0.15770 0.15749 0.17117 D26 3.09347 -0.00170 0.00000 -0.20543 -0.20731 2.88616 D27 0.93743 0.00037 0.00000 -0.17406 -0.17207 0.76536 D28 -1.05479 -0.00076 0.00000 -0.18134 -0.18315 -1.23794 D29 -1.17445 -0.00117 0.00000 -0.22028 -0.22157 -1.39601 D30 2.95270 0.00090 0.00000 -0.18891 -0.18633 2.76637 D31 0.96047 -0.00023 0.00000 -0.19619 -0.19740 0.76307 D32 0.93414 -0.00052 0.00000 -0.18945 -0.19163 0.74251 D33 -1.22190 0.00155 0.00000 -0.15807 -0.15639 -1.37829 D34 3.06906 0.00042 0.00000 -0.16535 -0.16747 2.90159 D35 -0.95480 -0.00112 0.00000 -0.08491 -0.08268 -1.03748 D36 -3.09483 -0.00127 0.00000 -0.11464 -0.11333 3.07503 D37 1.18325 -0.00197 0.00000 -0.11072 -0.11045 1.07279 D38 -3.12529 0.00111 0.00000 -0.04487 -0.04439 3.11351 D39 1.01786 0.00096 0.00000 -0.07460 -0.07503 0.94283 D40 -0.98725 0.00025 0.00000 -0.07067 -0.07215 -1.05940 D41 1.14079 0.00060 0.00000 -0.01970 -0.01811 1.12268 D42 -0.99925 0.00045 0.00000 -0.04943 -0.04875 -1.04800 D43 -3.00436 -0.00025 0.00000 -0.04550 -0.04587 -3.05023 Item Value Threshold Converged? Maximum Force 0.028234 0.000450 NO RMS Force 0.004397 0.000300 NO Maximum Displacement 0.367944 0.001800 NO RMS Displacement 0.104784 0.001200 NO Predicted change in Energy=-6.081881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169414 1.195983 -0.106894 2 6 0 -0.671541 2.498258 -0.020119 3 1 0 -0.868856 0.353044 0.007075 4 1 0 -1.749763 2.638840 0.155420 5 6 0 1.300087 3.168842 1.785796 6 1 0 2.044526 3.934604 1.521337 7 1 0 0.457205 3.536947 2.387571 8 6 0 1.656381 1.856345 1.815427 9 1 0 2.706072 1.555766 1.672839 10 1 0 1.055910 1.133921 2.391117 11 6 0 1.193324 0.964509 -0.073442 12 1 0 1.581970 -0.057555 0.038689 13 1 0 1.897149 1.674053 -0.531892 14 6 0 0.178076 3.596919 0.052236 15 1 0 1.130601 3.620370 -0.494652 16 1 0 -0.228005 4.583422 0.315049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398421 0.000000 3 H 1.101251 2.154441 0.000000 4 H 2.155957 1.101427 2.454154 0.000000 5 C 3.103849 2.756506 3.974529 3.498659 0.000000 6 H 3.879783 3.437469 4.858843 4.235725 1.100236 7 H 3.477804 2.854805 4.190756 3.264936 1.099130 8 C 2.732201 3.033233 3.450633 3.869075 1.360321 9 H 3.400781 3.893926 4.123277 4.830122 2.142794 10 H 2.783043 3.264898 3.161985 3.890363 2.137040 11 C 1.382662 2.415150 2.152430 3.393748 2.885696 12 H 2.158680 3.407924 2.485184 4.287729 3.679874 13 H 2.163298 2.745796 3.112288 3.834474 2.821800 14 C 2.431166 1.390733 3.408934 2.155256 2.108884 15 H 2.778137 2.175323 3.863285 3.111670 2.330889 16 H 3.414120 2.158001 4.289713 2.474394 2.549353 6 7 8 9 10 6 H 0.000000 7 H 1.851508 0.000000 8 C 2.134551 2.142381 0.000000 9 H 2.473755 3.081123 1.101149 0.000000 10 H 3.094787 2.476488 1.101762 1.848488 0.000000 11 C 3.476971 3.635367 2.139537 2.384845 2.474193 12 H 4.283636 4.438782 2.612536 2.556727 2.688916 13 H 3.057378 3.750611 2.366666 2.351422 3.089241 14 C 2.399151 2.352723 2.885105 3.630899 3.508179 15 H 2.235668 2.961019 2.953759 3.382708 3.809943 16 H 2.653393 2.420738 3.638543 4.429345 4.225820 11 12 13 14 15 11 C 0.000000 12 H 1.099197 0.000000 13 H 1.099545 1.850234 0.000000 14 C 2.824200 3.914880 2.644586 0.000000 15 H 2.689786 3.743704 2.092160 1.098608 0.000000 16 H 3.907381 4.989093 3.701084 1.098709 1.851728 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 1.357518 -0.567535 -0.251872 2 6 0 1.184653 0.819394 -0.298017 3 1 0 2.015360 -1.041469 -0.997112 4 1 0 1.714372 1.392914 -1.074944 5 6 0 -1.552197 0.510871 -0.184920 6 1 0 -2.110142 0.903015 0.678469 7 1 0 -1.543009 1.171230 -1.063513 8 6 0 -1.361290 -0.829316 -0.318807 9 1 0 -1.841289 -1.537254 0.374702 10 1 0 -1.124091 -1.257508 -1.305857 11 6 0 0.531329 -1.353100 0.530466 12 1 0 0.547122 -2.447776 0.432125 13 1 0 0.151369 -0.985641 1.494625 14 6 0 0.216110 1.452869 0.473198 15 1 0 -0.033287 1.098320 1.482671 16 1 0 -0.033138 2.505078 0.278542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4261830 3.8036504 2.4366257 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1399183123 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=883444. SCF Done: E(RAM1) = 0.113126840343 A.U. after 16 cycles Convg = 0.2138D-08 -V/T = 1.0053 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 0.004703703 0.000882108 0.005205520 2 6 0.006390172 0.010103226 0.000065836 3 1 -0.000386072 -0.000063710 -0.001022816 4 1 0.000093568 -0.000355079 0.000100241 5 6 -0.005488259 0.021579480 0.002337537 6 1 0.000821511 0.001222799 0.000267040 7 1 -0.001483492 -0.000023921 0.000895436 8 6 0.007661588 -0.023627667 0.004743902 9 1 0.000003296 -0.000224982 -0.002179839 10 1 -0.000522337 -0.000519493 -0.002311496 11 6 -0.003123729 -0.001626106 -0.003102936 12 1 -0.000674802 0.000563713 0.001012471 13 1 0.001057316 0.000380641 -0.000068677 14 6 -0.009066996 -0.008061024 -0.003338230 15 1 0.000485539 -0.000421019 -0.001719302 16 1 -0.000471007 0.000191033 -0.000884687 ------------------------------------------------------------------- Cartesian Forces: Max 0.023627667 RMS 0.005661937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023507513 RMS 0.003025733 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09995 -0.00391 0.00415 0.00583 0.01458 Eigenvalues --- 0.01582 0.01803 0.01877 0.02311 0.02680 Eigenvalues --- 0.03113 0.03242 0.03530 0.03791 0.04044 Eigenvalues --- 0.04371 0.04777 0.04953 0.05295 0.05659 Eigenvalues --- 0.06652 0.06916 0.07132 0.09198 0.10881 Eigenvalues --- 0.11366 0.12233 0.12574 0.29933 0.30860 Eigenvalues --- 0.38565 0.38587 0.38709 0.38755 0.39945 Eigenvalues --- 0.40658 0.41258 0.42114 0.43043 0.43159 Eigenvalues --- 0.48505 0.76674 Eigenvectors required to have negative eigenvalues: R12 R9 D10 R8 D7 1 0.67029 0.55236 0.15614 -0.14513 0.14088 D18 D20 D15 D12 R5 1 0.13994 -0.13920 -0.13684 -0.12128 -0.10063 RFO step: Lambda0=3.297441316D-06 Lambda=-5.04118315D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.08170307 RMS(Int)= 0.00426296 Iteration 2 RMS(Cart)= 0.00449694 RMS(Int)= 0.00102857 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00102849 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64263 0.00208 0.00000 -0.00264 -0.00264 2.64000 R2 2.08106 0.00019 0.00000 0.00346 0.00346 2.08452 R3 2.61285 -0.00308 0.00000 -0.01919 -0.01931 2.59354 R4 2.08140 -0.00012 0.00000 0.00528 0.00528 2.08667 R5 2.62810 -0.01061 0.00000 -0.05866 -0.05852 2.56959 R6 2.07915 0.00134 0.00000 0.00221 0.00221 2.08136 R7 2.07705 0.00162 0.00000 -0.00331 -0.00331 2.07374 R8 2.57063 0.02351 0.00000 0.10668 0.10663 2.67726 R9 3.98521 0.00428 0.00000 0.17292 0.17287 4.15809 R10 2.08087 0.00035 0.00000 -0.00098 -0.00098 2.07989 R11 2.08203 -0.00058 0.00000 -0.00835 -0.00835 2.07368 R12 4.04314 -0.00147 0.00000 -0.14215 -0.14207 3.90107 R13 2.07718 -0.00066 0.00000 -0.00148 -0.00148 2.07570 R14 2.07784 0.00095 0.00000 0.00270 0.00270 2.08054 R15 2.07607 0.00127 0.00000 0.00365 0.00365 2.07971 R16 2.07626 0.00013 0.00000 0.00392 0.00392 2.08018 A1 2.06955 -0.00123 0.00000 -0.00202 -0.00323 2.06632 A2 2.10400 0.00278 0.00000 0.01311 0.01361 2.11761 A3 2.08902 -0.00113 0.00000 0.00057 -0.00057 2.08845 A4 2.07174 -0.00141 0.00000 -0.01715 -0.01838 2.05336 A5 2.11711 0.00239 0.00000 0.01826 0.01978 2.13689 A6 2.08165 -0.00081 0.00000 0.00399 0.00307 2.08471 A7 2.00136 -0.00007 0.00000 0.03189 0.03094 2.03230 A8 2.09387 0.00052 0.00000 -0.05477 -0.05504 2.03883 A9 1.59192 0.00177 0.00000 0.04120 0.04027 1.63219 A10 2.10838 -0.00020 0.00000 0.02180 0.02333 2.13171 A11 1.54487 0.00109 0.00000 0.02643 0.02828 1.57315 A12 1.93169 -0.00322 0.00000 -0.05283 -0.05608 1.87561 A13 2.10625 0.00136 0.00000 -0.03050 -0.03115 2.07510 A14 2.09587 -0.00031 0.00000 0.01313 0.01378 2.10966 A15 1.90314 -0.00156 0.00000 0.01172 0.00772 1.91086 A16 1.99130 -0.00002 0.00000 0.02250 0.02275 2.01405 A17 1.54901 -0.00041 0.00000 -0.05098 -0.04972 1.49928 A18 1.64088 -0.00025 0.00000 0.02835 0.02913 1.67001 A19 1.73644 -0.00186 0.00000 -0.01736 -0.01992 1.71652 A20 2.10204 0.00122 0.00000 -0.00189 -0.00323 2.09882 A21 2.10920 -0.00063 0.00000 -0.00103 -0.00026 2.10894 A22 1.79364 -0.00130 0.00000 -0.04263 -0.04112 1.75252 A23 1.53136 0.00203 0.00000 0.03262 0.03273 1.56409 A24 2.00009 -0.00013 0.00000 0.01508 0.01540 2.01550 A25 1.77975 -0.00063 0.00000 -0.02243 -0.02293 1.75683 A26 2.11840 -0.00049 0.00000 0.01406 0.01450 2.13290 A27 2.08974 -0.00006 0.00000 -0.00791 -0.00883 2.08091 A28 1.52302 0.00173 0.00000 -0.01168 -0.01256 1.51047 A29 1.75409 0.00006 0.00000 0.00282 0.00415 1.75824 A30 2.00464 0.00013 0.00000 0.00740 0.00732 2.01196 D1 -0.00397 0.00080 0.00000 0.06355 0.06395 0.05998 D2 2.96586 0.00186 0.00000 0.09810 0.09736 3.06322 D3 -2.92815 -0.00120 0.00000 0.00289 0.00452 -2.92362 D4 0.04168 -0.00014 0.00000 0.03744 0.03793 0.07962 D5 1.01375 0.00336 0.00000 0.04521 0.04327 1.05702 D6 2.95080 0.00097 0.00000 -0.01995 -0.02137 2.92943 D7 -0.61035 0.00221 0.00000 0.01740 0.01678 -0.59357 D8 -1.90801 0.00134 0.00000 -0.01582 -0.01660 -1.92461 D9 0.02904 -0.00105 0.00000 -0.08098 -0.08124 -0.05220 D10 2.75107 0.00020 0.00000 -0.04363 -0.04309 2.70798 D11 -1.02088 -0.00183 0.00000 0.01318 0.01564 -1.00523 D12 0.62211 -0.00027 0.00000 -0.01128 -0.01050 0.61162 D13 -2.93401 -0.00144 0.00000 0.02840 0.02952 -2.90449 D14 1.94800 -0.00082 0.00000 0.04589 0.04761 1.99561 D15 -2.69219 0.00074 0.00000 0.02144 0.02147 -2.67072 D16 0.03487 -0.00043 0.00000 0.06111 0.06149 0.09636 D17 0.10391 -0.00091 0.00000 0.08738 0.08688 0.19078 D18 2.77698 0.00161 0.00000 0.10589 0.10599 2.88298 D19 -1.64581 0.00002 0.00000 0.15725 0.15688 -1.48893 D20 -2.59755 -0.00152 0.00000 0.08255 0.08189 -2.51566 D21 0.07553 0.00100 0.00000 0.10106 0.10101 0.17653 D22 1.93592 -0.00059 0.00000 0.15242 0.15189 2.08782 D23 1.92089 -0.00060 0.00000 0.07411 0.07391 1.99480 D24 -1.68922 0.00191 0.00000 0.09262 0.09303 -1.59619 D25 0.17117 0.00033 0.00000 0.14399 0.14392 0.31509 D26 2.88616 0.00035 0.00000 -0.17807 -0.17800 2.70816 D27 0.76536 0.00052 0.00000 -0.18826 -0.18890 0.57646 D28 -1.23794 0.00007 0.00000 -0.19375 -0.19418 -1.43212 D29 -1.39601 0.00025 0.00000 -0.14663 -0.14561 -1.54163 D30 2.76637 0.00043 0.00000 -0.15683 -0.15651 2.60986 D31 0.76307 -0.00002 0.00000 -0.16232 -0.16179 0.60127 D32 0.74251 -0.00017 0.00000 -0.12258 -0.12087 0.62164 D33 -1.37829 0.00000 0.00000 -0.13278 -0.13177 -1.51006 D34 2.90159 -0.00045 0.00000 -0.13827 -0.13705 2.76454 D35 -1.03748 0.00173 0.00000 -0.12100 -0.12189 -1.15937 D36 3.07503 0.00159 0.00000 -0.09695 -0.09805 2.97697 D37 1.07279 0.00134 0.00000 -0.11739 -0.11795 0.95484 D38 3.11351 0.00073 0.00000 -0.07037 -0.07087 3.04263 D39 0.94283 0.00059 0.00000 -0.04632 -0.04704 0.89579 D40 -1.05940 0.00034 0.00000 -0.06677 -0.06694 -1.12634 D41 1.12268 0.00078 0.00000 -0.08971 -0.08978 1.03290 D42 -1.04800 0.00064 0.00000 -0.06566 -0.06594 -1.11394 D43 -3.05023 0.00039 0.00000 -0.08611 -0.08584 -3.13607 Item Value Threshold Converged? Maximum Force 0.023508 0.000450 NO RMS Force 0.003026 0.000300 NO Maximum Displacement 0.253162 0.001800 NO RMS Displacement 0.082075 0.001200 NO Predicted change in Energy=-3.690597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126483 1.207540 -0.090869 2 6 0 -0.666503 2.493427 -0.009904 3 1 0 -0.813212 0.345941 -0.037574 4 1 0 -1.753545 2.582769 0.162314 5 6 0 1.347319 3.192491 1.793753 6 1 0 2.171528 3.839219 1.453876 7 1 0 0.591173 3.661487 2.436032 8 6 0 1.597558 1.798243 1.818771 9 1 0 2.629356 1.440565 1.681485 10 1 0 0.931414 1.116238 2.362173 11 6 0 1.229361 0.998979 -0.048628 12 1 0 1.629343 -0.014986 0.087043 13 1 0 1.926453 1.727990 -0.489933 14 6 0 0.109465 3.609559 0.023054 15 1 0 1.053836 3.684133 -0.537111 16 1 0 -0.343339 4.570672 0.311077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 H 1.103082 2.152669 0.000000 4 H 2.145387 1.104220 2.434662 0.000000 5 C 3.108685 2.792374 4.015532 3.556503 0.000000 6 H 3.820056 3.465290 4.830744 4.318912 1.101406 7 H 3.594734 2.988096 4.368508 3.439641 1.097377 8 C 2.639692 2.992208 3.371500 3.819584 1.416747 9 H 3.284843 3.851235 4.000581 4.777273 2.173815 10 H 2.672993 3.174388 3.065267 3.768169 2.192465 11 C 1.372441 2.414368 2.144454 3.383876 2.867015 12 H 2.146893 3.401830 2.472221 4.265903 3.644215 13 H 2.155149 2.745859 3.101685 3.833857 2.774056 14 C 2.416267 1.359766 3.392081 2.131783 2.200364 15 H 2.779532 2.157613 3.857322 3.095737 2.400161 16 H 3.394001 2.126595 4.265054 2.441837 2.637430 6 7 8 9 10 6 H 0.000000 7 H 1.869155 0.000000 8 C 2.151319 2.205787 0.000000 9 H 2.452541 3.107415 1.100632 0.000000 10 H 3.126902 2.568951 1.097344 1.857830 0.000000 11 C 3.348457 3.697265 2.064358 2.268982 2.431971 12 H 4.125178 4.484640 2.507527 2.379264 2.634955 13 H 2.880234 3.752686 2.333072 2.300379 3.082021 14 C 2.520337 2.461138 2.952945 3.715479 3.516209 15 H 2.288518 3.009011 3.066332 3.526759 3.874909 16 H 2.857547 2.493063 3.704941 4.529074 4.214867 11 12 13 14 15 11 C 0.000000 12 H 1.098416 0.000000 13 H 1.100974 1.859876 0.000000 14 C 2.841555 3.930833 2.665503 0.000000 15 H 2.734863 3.795294 2.142471 1.100537 0.000000 16 H 3.919153 4.996991 3.724838 1.100784 1.859428 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 1.167022 -0.841984 -0.232800 2 6 0 1.320868 0.544145 -0.314417 3 1 0 1.741385 -1.475402 -0.929707 4 1 0 1.969295 0.941475 -1.115025 5 6 0 -1.451840 0.830899 -0.149457 6 1 0 -1.898960 1.194788 0.789033 7 1 0 -1.414384 1.544906 -0.981940 8 6 0 -1.455674 -0.570404 -0.358036 9 1 0 -2.051380 -1.206514 0.314191 10 1 0 -1.256118 -0.992449 -1.351122 11 6 0 0.195827 -1.407019 0.555305 12 1 0 -0.043459 -2.474691 0.458685 13 1 0 -0.102224 -0.939012 1.506241 14 6 0 0.588442 1.404981 0.441544 15 1 0 0.284950 1.167915 1.472502 16 1 0 0.583023 2.475275 0.184311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3691585 3.8425704 2.4390074 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0769640044 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=883444. SCF Done: E(RAM1) = 0.116603803621 A.U. after 15 cycles Convg = 0.3397D-08 -V/T = 1.0055 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 -0.012032775 -0.003084280 -0.002854735 2 6 -0.015371716 -0.014633796 -0.002660425 3 1 0.000027180 0.000548272 0.001637028 4 1 0.000069521 -0.000490235 0.001178539 5 6 0.007614832 -0.037962241 -0.003271585 6 1 -0.003486642 0.001278018 0.000723130 7 1 -0.001146455 -0.003100754 -0.003834480 8 6 -0.003318925 0.036917286 0.002043689 9 1 0.001449686 0.001100765 0.002693416 10 1 -0.000673186 0.002007812 0.001356524 11 6 0.008874539 -0.000639796 0.000649736 12 1 0.000316542 -0.001312684 -0.002454573 13 1 0.001264653 -0.000590140 -0.001915493 14 6 0.014035345 0.019662160 0.006147276 15 1 0.000485060 -0.000366290 0.001904330 16 1 0.001892341 0.000665902 -0.001342378 ------------------------------------------------------------------- Cartesian Forces: Max 0.037962241 RMS 0.009457772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035710899 RMS 0.005084466 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09963 -0.01032 0.00570 0.00630 0.01514 Eigenvalues --- 0.01612 0.01807 0.01868 0.02332 0.02674 Eigenvalues --- 0.03111 0.03243 0.03526 0.03789 0.04022 Eigenvalues --- 0.04433 0.04766 0.05002 0.05271 0.06048 Eigenvalues --- 0.06643 0.06907 0.07339 0.09217 0.10801 Eigenvalues --- 0.11425 0.12319 0.12589 0.30007 0.33741 Eigenvalues --- 0.38585 0.38590 0.38709 0.38756 0.39976 Eigenvalues --- 0.40689 0.41262 0.42132 0.43054 0.43407 Eigenvalues --- 0.49252 0.76471 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D18 R8 1 0.66383 0.55847 0.15331 0.14333 -0.14302 D7 D15 D20 D12 R5 1 0.14045 -0.13754 -0.13571 -0.12376 -0.10566 RFO step: Lambda0=5.573112410D-05 Lambda=-1.23503934D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.08233911 RMS(Int)= 0.00490287 Iteration 2 RMS(Cart)= 0.00605116 RMS(Int)= 0.00170261 Iteration 3 RMS(Cart)= 0.00001638 RMS(Int)= 0.00170256 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64000 0.00072 0.00000 0.00369 0.00460 2.64460 R2 2.08452 -0.00037 0.00000 -0.00407 -0.00407 2.08045 R3 2.59354 0.01241 0.00000 0.06027 0.06009 2.65363 R4 2.08667 0.00008 0.00000 -0.00424 -0.00424 2.08243 R5 2.56959 0.02109 0.00000 0.08703 0.08810 2.65768 R6 2.08136 -0.00208 0.00000 -0.00370 -0.00370 2.07766 R7 2.07374 -0.00278 0.00000 -0.00171 -0.00171 2.07203 R8 2.67726 -0.03571 0.00000 -0.12582 -0.12667 2.55060 R9 4.15809 -0.00485 0.00000 -0.06190 -0.06084 4.09725 R10 2.07989 0.00067 0.00000 0.00593 0.00593 2.08582 R11 2.07368 -0.00017 0.00000 0.00528 0.00528 2.07895 R12 3.90107 0.00711 0.00000 0.01166 0.00987 3.91094 R13 2.07570 0.00102 0.00000 0.00229 0.00229 2.07799 R14 2.08054 0.00118 0.00000 0.00396 0.00396 2.08450 R15 2.07971 -0.00058 0.00000 -0.00493 -0.00493 2.07478 R16 2.08018 -0.00055 0.00000 -0.00653 -0.00653 2.07365 A1 2.06632 0.00061 0.00000 0.00827 0.00994 2.07626 A2 2.11761 -0.00260 0.00000 -0.00119 -0.00520 2.11240 A3 2.08845 0.00172 0.00000 -0.00256 -0.00062 2.08783 A4 2.05336 0.00105 0.00000 0.00532 0.00675 2.06011 A5 2.13689 -0.00323 0.00000 -0.00760 -0.01055 2.12634 A6 2.08471 0.00184 0.00000 -0.00256 -0.00176 2.08295 A7 2.03230 0.00032 0.00000 -0.02964 -0.03474 1.99756 A8 2.03883 0.00025 0.00000 0.04856 0.04947 2.08830 A9 1.63219 -0.00475 0.00000 -0.04414 -0.04574 1.58646 A10 2.13171 -0.00070 0.00000 0.00320 0.00555 2.13726 A11 1.57315 -0.00562 0.00000 -0.11871 -0.11697 1.45618 A12 1.87561 0.01020 0.00000 0.10018 0.09553 1.97114 A13 2.07510 -0.00128 0.00000 0.01865 0.02187 2.09696 A14 2.10966 -0.00073 0.00000 -0.02713 -0.02807 2.08159 A15 1.91086 0.00069 0.00000 -0.08186 -0.08560 1.82526 A16 2.01405 0.00095 0.00000 0.00828 0.00642 2.02047 A17 1.49928 0.00209 0.00000 0.05679 0.05854 1.55783 A18 1.67001 -0.00004 0.00000 0.03687 0.03665 1.70666 A19 1.71652 -0.00046 0.00000 -0.03860 -0.03980 1.67672 A20 2.09882 -0.00144 0.00000 -0.01405 -0.01256 2.08625 A21 2.10894 0.00127 0.00000 -0.00197 -0.00295 2.10599 A22 1.75252 0.00319 0.00000 0.02095 0.02125 1.77377 A23 1.56409 -0.00042 0.00000 0.07744 0.07736 1.64145 A24 2.01550 -0.00061 0.00000 -0.00419 -0.00624 2.00926 A25 1.75683 -0.00343 0.00000 -0.02407 -0.02525 1.73157 A26 2.13290 0.00160 0.00000 -0.00991 -0.01135 2.12156 A27 2.08091 -0.00003 0.00000 -0.00978 -0.00832 2.07259 A28 1.51047 -0.00129 0.00000 -0.01834 -0.01678 1.49369 A29 1.75824 0.00286 0.00000 0.05178 0.05070 1.80894 A30 2.01196 -0.00081 0.00000 0.01742 0.01736 2.02932 D1 0.05998 -0.00059 0.00000 0.04372 0.04262 0.10260 D2 3.06322 -0.00321 0.00000 0.00307 0.00210 3.06532 D3 -2.92362 0.00116 0.00000 0.01116 0.00913 -2.91450 D4 0.07962 -0.00145 0.00000 -0.02950 -0.03139 0.04822 D5 1.05702 -0.00328 0.00000 0.04587 0.04530 1.10232 D6 2.92943 -0.00022 0.00000 0.04107 0.04129 2.97072 D7 -0.59357 -0.00274 0.00000 -0.02162 -0.02100 -0.61456 D8 -1.92461 -0.00140 0.00000 0.01194 0.01065 -1.91396 D9 -0.05220 0.00166 0.00000 0.00714 0.00664 -0.04556 D10 2.70798 -0.00086 0.00000 -0.05555 -0.05564 2.65234 D11 -1.00523 0.00367 0.00000 0.07887 0.07636 -0.92887 D12 0.61162 0.00027 0.00000 0.03928 0.03833 0.64995 D13 -2.90449 0.00246 0.00000 0.03578 0.03488 -2.86961 D14 1.99561 0.00094 0.00000 0.03810 0.03596 2.03157 D15 -2.67072 -0.00246 0.00000 -0.00148 -0.00207 -2.67279 D16 0.09636 -0.00027 0.00000 -0.00498 -0.00552 0.09084 D17 0.19078 0.00107 0.00000 0.14468 0.14332 0.33411 D18 2.88298 -0.00139 0.00000 0.14651 0.14555 3.02853 D19 -1.48893 -0.00135 0.00000 0.11650 0.11625 -1.37267 D20 -2.51566 0.00129 0.00000 0.09467 0.09397 -2.42169 D21 0.17653 -0.00117 0.00000 0.09650 0.09620 0.27273 D22 2.08782 -0.00112 0.00000 0.06649 0.06690 2.15471 D23 1.99480 0.00151 0.00000 0.17256 0.17361 2.16841 D24 -1.59619 -0.00094 0.00000 0.17439 0.17584 -1.42035 D25 0.31509 -0.00090 0.00000 0.14438 0.14654 0.46163 D26 2.70816 0.00221 0.00000 -0.07490 -0.07750 2.63065 D27 0.57646 0.00099 0.00000 -0.06030 -0.06255 0.51391 D28 -1.43212 0.00198 0.00000 -0.07586 -0.07822 -1.51034 D29 -1.54163 0.00198 0.00000 -0.11438 -0.11226 -1.65389 D30 2.60986 0.00076 0.00000 -0.09977 -0.09731 2.51255 D31 0.60127 0.00176 0.00000 -0.11533 -0.11298 0.48830 D32 0.62164 0.00129 0.00000 -0.13467 -0.13683 0.48480 D33 -1.51006 0.00006 0.00000 -0.12006 -0.12188 -1.63193 D34 2.76454 0.00106 0.00000 -0.13562 -0.13754 2.62699 D35 -1.15937 -0.00125 0.00000 -0.12415 -0.12129 -1.28066 D36 2.97697 -0.00052 0.00000 -0.10330 -0.10147 2.87550 D37 0.95484 -0.00007 0.00000 -0.11630 -0.11588 0.83896 D38 3.04263 -0.00072 0.00000 -0.15530 -0.15262 2.89002 D39 0.89579 0.00001 0.00000 -0.13445 -0.13279 0.76300 D40 -1.12634 0.00046 0.00000 -0.14745 -0.14720 -1.27355 D41 1.03290 -0.00183 0.00000 -0.16677 -0.16592 0.86698 D42 -1.11394 -0.00110 0.00000 -0.14592 -0.14609 -1.26003 D43 -3.13607 -0.00066 0.00000 -0.15892 -0.16051 2.98661 Item Value Threshold Converged? Maximum Force 0.035711 0.000450 NO RMS Force 0.005084 0.000300 NO Maximum Displacement 0.329163 0.001800 NO RMS Displacement 0.082023 0.001200 NO Predicted change in Energy=-8.931754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113608 1.206358 -0.073798 2 6 0 -0.687581 2.479887 0.010906 3 1 0 -0.769242 0.322678 -0.037846 4 1 0 -1.769268 2.548303 0.209965 5 6 0 1.388660 3.121617 1.723383 6 1 0 2.199360 3.738968 1.310551 7 1 0 0.648383 3.678036 2.310441 8 6 0 1.563803 1.789680 1.853795 9 1 0 2.581314 1.361924 1.855671 10 1 0 0.793471 1.193445 2.365059 11 6 0 1.280325 1.037749 -0.053403 12 1 0 1.702716 0.026956 0.041788 13 1 0 1.943755 1.779654 -0.529014 14 6 0 0.097698 3.645493 0.062080 15 1 0 1.024883 3.739599 -0.518363 16 1 0 -0.370945 4.583923 0.384344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399463 0.000000 3 H 1.100926 2.159304 0.000000 4 H 2.150011 1.101976 2.452523 0.000000 5 C 3.025704 2.766798 3.948737 3.548469 0.000000 6 H 3.698696 3.407167 4.722479 4.287071 1.099449 7 H 3.517729 2.916885 4.333882 3.396075 1.096471 8 C 2.620990 2.990210 3.342679 3.793026 1.349718 9 H 3.318080 3.916462 3.986435 4.800355 2.129893 10 H 2.602111 3.064390 2.995707 3.612160 2.117509 11 C 1.404241 2.440605 2.170782 3.413378 2.740659 12 H 2.168728 3.425105 2.490858 4.294200 3.536004 13 H 2.183719 2.775927 3.118393 3.863088 2.679979 14 C 2.452039 1.406386 3.435501 2.170543 2.168169 15 H 2.812669 2.190784 3.889104 3.123608 2.353649 16 H 3.418195 2.160250 4.300592 2.475775 2.650957 6 7 8 9 10 6 H 0.000000 7 H 1.846354 0.000000 8 C 2.121030 2.147652 0.000000 9 H 2.468478 3.050806 1.103770 0.000000 10 H 3.093250 2.489423 1.100136 1.866613 0.000000 11 C 3.162528 3.599754 2.069581 2.332858 2.471887 12 H 3.954168 4.425923 2.531770 2.417487 2.754090 13 H 2.699675 3.652992 2.412932 2.503537 3.168982 14 C 2.446303 2.315047 2.967112 3.820996 3.435165 15 H 2.173551 2.854414 3.117652 3.702952 3.853644 16 H 2.859768 2.359981 3.702746 4.611064 4.095661 11 12 13 14 15 11 C 0.000000 12 H 1.099626 0.000000 13 H 1.103072 1.858995 0.000000 14 C 2.865706 3.958574 2.690478 0.000000 15 H 2.753440 3.815356 2.164676 1.097926 0.000000 16 H 3.936199 5.018303 3.749131 1.097329 1.864430 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 0.869707 -1.134737 -0.218567 2 6 0 1.432547 0.141965 -0.326926 3 1 0 1.234747 -1.936090 -0.879337 4 1 0 2.154118 0.322602 -1.139980 5 6 0 -1.147334 1.117995 -0.110713 6 1 0 -1.434368 1.550742 0.858374 7 1 0 -0.864370 1.855503 -0.871149 8 6 0 -1.543316 -0.132988 -0.426911 9 1 0 -2.388430 -0.598966 0.108770 10 1 0 -1.345679 -0.520395 -1.437432 11 6 0 -0.242776 -1.367821 0.606021 12 1 0 -0.764616 -2.334223 0.551891 13 1 0 -0.360266 -0.824896 1.559014 14 6 0 0.951340 1.230737 0.422029 15 1 0 0.607646 1.108672 1.457604 16 1 0 1.240215 2.246145 0.122647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792748 3.8728256 2.4850444 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3438769464 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=883444. SCF Done: E(RAM1) = 0.118714937725 A.U. after 15 cycles Convg = 0.5512D-08 -V/T = 1.0055 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 0.014977158 0.006129805 -0.006535819 2 6 0.017988025 0.013701508 0.000844386 3 1 0.000782701 0.000591802 0.002506153 4 1 0.000877562 0.000826312 -0.000223883 5 6 -0.005928163 0.046513357 -0.003902503 6 1 0.002998800 0.002100647 0.002657864 7 1 -0.002759747 -0.000090829 0.002372303 8 6 0.007125056 -0.038616872 -0.001277658 9 1 -0.001120070 -0.001667273 -0.001269731 10 1 0.001446684 -0.002682105 0.002299215 11 6 -0.020942531 0.001920764 0.002221637 12 1 -0.000802416 0.000461893 -0.001020426 13 1 -0.001027926 -0.000962982 0.002713029 14 6 -0.013607577 -0.028520996 0.000835026 15 1 -0.001074682 -0.000299710 -0.001105721 16 1 0.001067124 0.000594681 -0.001113871 ------------------------------------------------------------------- Cartesian Forces: Max 0.046513357 RMS 0.011272943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040708750 RMS 0.006042124 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09939 -0.01002 0.00583 0.00694 0.01536 Eigenvalues --- 0.01605 0.01821 0.01950 0.02329 0.02658 Eigenvalues --- 0.03084 0.03291 0.03518 0.03846 0.04133 Eigenvalues --- 0.04472 0.04767 0.05143 0.05268 0.06043 Eigenvalues --- 0.06671 0.06886 0.07418 0.09155 0.10733 Eigenvalues --- 0.11430 0.12339 0.12606 0.30059 0.36954 Eigenvalues --- 0.38586 0.38640 0.38722 0.38758 0.40037 Eigenvalues --- 0.40769 0.41267 0.42143 0.43063 0.44131 Eigenvalues --- 0.51256 0.76087 Eigenvectors required to have negative eigenvalues: R12 R9 D10 R8 D20 1 0.65824 0.56075 0.15283 -0.14597 -0.14224 D7 D15 D18 D12 R5 1 0.13998 -0.13938 0.13667 -0.12831 -0.10654 RFO step: Lambda0=5.700544882D-05 Lambda=-1.22169528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.06379292 RMS(Int)= 0.00282356 Iteration 2 RMS(Cart)= 0.00324679 RMS(Int)= 0.00079336 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00079334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64460 -0.00674 0.00000 0.00492 0.00558 2.65019 R2 2.08045 -0.00086 0.00000 -0.00016 -0.00016 2.08028 R3 2.65363 -0.01927 0.00000 -0.07270 -0.07228 2.58135 R4 2.08243 -0.00085 0.00000 0.00241 0.00241 2.08484 R5 2.65768 -0.02521 0.00000 -0.08581 -0.08556 2.57212 R6 2.07766 0.00239 0.00000 -0.00339 -0.00339 2.07427 R7 2.07203 0.00309 0.00000 0.00412 0.00412 2.07615 R8 2.55060 0.04071 0.00000 0.10051 0.10009 2.65069 R9 4.09725 -0.00118 0.00000 -0.13407 -0.13383 3.96341 R10 2.08582 -0.00039 0.00000 -0.00881 -0.00881 2.07701 R11 2.07895 0.00151 0.00000 0.00168 0.00168 2.08064 R12 3.91094 -0.00153 0.00000 0.12161 0.12079 4.03173 R13 2.07799 -0.00082 0.00000 0.00037 0.00037 2.07837 R14 2.08450 -0.00244 0.00000 -0.00092 -0.00092 2.08358 R15 2.07478 -0.00035 0.00000 0.00446 0.00446 2.07924 R16 2.07365 -0.00027 0.00000 0.00405 0.00405 2.07770 A1 2.07626 -0.00047 0.00000 -0.00476 -0.00509 2.07117 A2 2.11240 0.00187 0.00000 -0.01881 -0.01896 2.09344 A3 2.08783 -0.00138 0.00000 0.01898 0.01858 2.10642 A4 2.06011 -0.00085 0.00000 -0.00532 -0.00545 2.05466 A5 2.12634 0.00407 0.00000 0.00115 0.00103 2.12738 A6 2.08295 -0.00284 0.00000 0.00031 0.00028 2.08324 A7 1.99756 0.00017 0.00000 0.03339 0.03214 2.02970 A8 2.08830 0.00185 0.00000 0.00437 0.00579 2.09408 A9 1.58646 0.00540 0.00000 0.07830 0.07828 1.66473 A10 2.13726 -0.00163 0.00000 -0.04936 -0.05036 2.08691 A11 1.45618 0.00704 0.00000 0.01114 0.01053 1.46671 A12 1.97114 -0.01260 0.00000 -0.04656 -0.04851 1.92263 A13 2.09696 0.00214 0.00000 0.02686 0.02740 2.12437 A14 2.08159 0.00002 0.00000 -0.03282 -0.03256 2.04903 A15 1.82526 -0.00222 0.00000 -0.03985 -0.04231 1.78295 A16 2.02047 -0.00170 0.00000 0.00580 0.00525 2.02572 A17 1.55783 0.00110 0.00000 0.03280 0.03490 1.59273 A18 1.70666 0.00006 0.00000 0.01363 0.01250 1.71916 A19 1.67672 0.00370 0.00000 -0.02561 -0.02842 1.64830 A20 2.08625 0.00064 0.00000 0.03177 0.03213 2.11838 A21 2.10599 -0.00139 0.00000 0.00458 0.00404 2.11002 A22 1.77377 -0.00226 0.00000 0.04043 0.04180 1.81557 A23 1.64145 -0.00089 0.00000 -0.03198 -0.03121 1.61024 A24 2.00926 0.00042 0.00000 -0.02904 -0.02884 1.98041 A25 1.73157 0.00756 0.00000 0.07020 0.07019 1.80177 A26 2.12156 -0.00121 0.00000 0.01604 0.01463 2.13619 A27 2.07259 0.00002 0.00000 0.01541 0.01615 2.08875 A28 1.49369 -0.00023 0.00000 0.00209 0.00065 1.49434 A29 1.80894 -0.00445 0.00000 -0.03847 -0.03933 1.76961 A30 2.02932 -0.00005 0.00000 -0.04590 -0.04616 1.98316 D1 0.10260 -0.00052 0.00000 -0.02591 -0.02574 0.07686 D2 3.06532 0.00163 0.00000 -0.05075 -0.05051 3.01481 D3 -2.91450 -0.00055 0.00000 0.01521 0.01549 -2.89901 D4 0.04822 0.00159 0.00000 -0.00963 -0.00929 0.03894 D5 1.10232 0.00235 0.00000 -0.00154 -0.00241 1.09991 D6 2.97072 0.00216 0.00000 0.03937 0.03846 3.00918 D7 -0.61456 0.00139 0.00000 0.05101 0.05099 -0.56358 D8 -1.91396 0.00225 0.00000 0.04154 0.04139 -1.87257 D9 -0.04556 0.00206 0.00000 0.08245 0.08226 0.03670 D10 2.65234 0.00129 0.00000 0.09409 0.09479 2.74713 D11 -0.92887 -0.00411 0.00000 -0.01651 -0.01597 -0.94484 D12 0.64995 0.00007 0.00000 0.03185 0.03232 0.68227 D13 -2.86961 -0.00368 0.00000 -0.02185 -0.02238 -2.89199 D14 2.03157 -0.00172 0.00000 -0.04223 -0.04170 1.98987 D15 -2.67279 0.00246 0.00000 0.00613 0.00659 -2.66621 D16 0.09084 -0.00129 0.00000 -0.04757 -0.04812 0.04272 D17 0.33411 -0.00075 0.00000 0.04480 0.04455 0.37866 D18 3.02853 -0.00002 0.00000 0.04571 0.04570 3.07423 D19 -1.37267 -0.00142 0.00000 0.02084 0.02036 -1.35231 D20 -2.42169 -0.00202 0.00000 0.07313 0.07319 -2.34850 D21 0.27273 -0.00129 0.00000 0.07404 0.07434 0.34707 D22 2.15471 -0.00269 0.00000 0.04916 0.04899 2.20371 D23 2.16841 -0.00153 0.00000 0.11595 0.11433 2.28274 D24 -1.42035 -0.00080 0.00000 0.11685 0.11548 -1.30487 D25 0.46163 -0.00221 0.00000 0.09198 0.09014 0.55177 D26 2.63065 -0.00037 0.00000 -0.05852 -0.05928 2.57137 D27 0.51391 0.00083 0.00000 -0.07564 -0.07661 0.43730 D28 -1.51034 0.00107 0.00000 -0.02763 -0.02878 -1.53912 D29 -1.65389 -0.00109 0.00000 -0.03463 -0.03430 -1.68819 D30 2.51255 0.00011 0.00000 -0.05175 -0.05163 2.46092 D31 0.48830 0.00035 0.00000 -0.00374 -0.00380 0.48450 D32 0.48480 -0.00154 0.00000 -0.09008 -0.08986 0.39494 D33 -1.63193 -0.00034 0.00000 -0.10719 -0.10720 -1.73913 D34 2.62699 -0.00010 0.00000 -0.05918 -0.05936 2.56763 D35 -1.28066 0.00286 0.00000 -0.08632 -0.08676 -1.36742 D36 2.87550 0.00162 0.00000 -0.12207 -0.12208 2.75343 D37 0.83896 0.00184 0.00000 -0.09083 -0.09051 0.74845 D38 2.89002 0.00061 0.00000 -0.11840 -0.11862 2.77139 D39 0.76300 -0.00063 0.00000 -0.15415 -0.15394 0.60906 D40 -1.27355 -0.00041 0.00000 -0.12290 -0.12237 -1.39592 D41 0.86698 0.00217 0.00000 -0.12975 -0.13053 0.73645 D42 -1.26003 0.00093 0.00000 -0.16549 -0.16585 -1.42588 D43 2.98661 0.00115 0.00000 -0.13425 -0.13428 2.85232 Item Value Threshold Converged? Maximum Force 0.040709 0.000450 NO RMS Force 0.006042 0.000300 NO Maximum Displacement 0.226720 0.001800 NO RMS Displacement 0.064708 0.001200 NO Predicted change in Energy=-7.566634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089452 1.183706 -0.096429 2 6 0 -0.661051 2.458162 0.029310 3 1 0 -0.744757 0.301845 -0.027552 4 1 0 -1.736864 2.517006 0.266637 5 6 0 1.412022 3.177306 1.685726 6 1 0 2.254959 3.744385 1.270122 7 1 0 0.687096 3.749203 2.281082 8 6 0 1.525045 1.792249 1.876416 9 1 0 2.503350 1.298756 1.962557 10 1 0 0.678926 1.276064 2.355888 11 6 0 1.269312 1.043633 -0.104998 12 1 0 1.742833 0.051326 -0.078187 13 1 0 1.916606 1.827680 -0.531584 14 6 0 0.100570 3.584001 0.100304 15 1 0 1.009148 3.720195 -0.505149 16 1 0 -0.354020 4.528752 0.431417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402418 0.000000 3 H 1.100839 2.158691 0.000000 4 H 2.150226 1.103249 2.444946 0.000000 5 C 3.066747 2.749275 3.981870 3.516431 0.000000 6 H 3.731059 3.420102 4.746929 4.295124 1.097656 7 H 3.582926 2.924853 4.389109 3.384062 1.098651 8 C 2.620886 2.938411 3.316383 3.709004 1.402683 9 H 3.312897 3.885242 3.937584 4.726489 2.190110 10 H 2.571534 2.933574 2.942238 3.426506 2.145056 11 C 1.365992 2.396922 2.147725 3.368388 2.789197 12 H 2.154040 3.403392 2.500686 4.278642 3.604522 13 H 2.151356 2.712274 3.108870 3.802653 2.644345 14 C 2.415829 1.361110 3.391677 2.131269 2.097349 15 H 2.794235 2.160541 3.871614 3.095787 2.292808 16 H 3.396756 2.131502 4.269669 2.446739 2.553155 6 7 8 9 10 6 H 0.000000 7 H 1.865545 0.000000 8 C 2.170531 2.166930 0.000000 9 H 2.553873 3.066746 1.099108 0.000000 10 H 3.123360 2.474284 1.101025 1.866480 0.000000 11 C 3.186929 3.654103 2.133501 2.421306 2.541366 12 H 3.964706 4.511655 2.626541 2.509802 2.925167 13 H 2.652241 3.621469 2.439886 2.616252 3.189612 14 C 2.456744 2.264310 2.897254 3.803116 3.278525 15 H 2.168921 2.804932 3.107246 3.766375 3.777347 16 H 2.850514 2.261167 3.620409 4.576224 3.917977 11 12 13 14 15 11 C 0.000000 12 H 1.099825 0.000000 13 H 1.102585 1.841521 0.000000 14 C 2.803850 3.899831 2.604215 0.000000 15 H 2.718785 3.765792 2.098998 1.100289 0.000000 16 H 3.881881 4.970295 3.657718 1.099474 1.840964 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 1.295291 -0.634160 -0.211968 2 6 0 1.182786 0.758845 -0.328832 3 1 0 1.958753 -1.170633 -0.907570 4 1 0 1.710632 1.248026 -1.165036 5 6 0 -1.540978 0.519753 -0.041677 6 1 0 -1.991698 0.701340 0.942562 7 1 0 -1.650958 1.323109 -0.782999 8 6 0 -1.307544 -0.794024 -0.474132 9 1 0 -1.854570 -1.647774 -0.049972 10 1 0 -0.914435 -0.929587 -1.493614 11 6 0 0.450591 -1.319541 0.614270 12 1 0 0.434286 -2.419099 0.632158 13 1 0 0.067592 -0.859580 1.540252 14 6 0 0.276635 1.470375 0.395899 15 1 0 0.048599 1.237248 1.446749 16 1 0 0.051118 2.509461 0.116104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4150807 3.9121460 2.5255963 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.7453309474 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=883444. SCF Done: E(RAM1) = 0.119607578409 A.U. after 16 cycles Convg = 0.2276D-08 -V/T = 1.0056 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 -0.019835499 0.005266353 -0.002649936 2 6 -0.016615671 -0.023122252 0.001486044 3 1 -0.000273748 -0.000228633 0.000412937 4 1 -0.000590920 -0.000503780 -0.000814765 5 6 -0.000922522 -0.020114866 0.007565441 6 1 0.002015087 0.000049991 0.003296512 7 1 0.000497142 0.000463104 0.002308046 8 6 -0.000323307 0.021461342 -0.006946947 9 1 -0.001489482 0.000634729 -0.005237490 10 1 0.002663711 -0.001733619 0.000751728 11 6 0.021169602 -0.005543803 0.001974071 12 1 -0.001369197 -0.000150107 0.001908367 13 1 0.001174812 -0.000131803 0.002453009 14 6 0.014663968 0.022548520 -0.002372703 15 1 0.000296643 -0.000629799 -0.003186907 16 1 -0.001060620 0.001734623 -0.000947406 ------------------------------------------------------------------- Cartesian Forces: Max 0.023122252 RMS 0.008558972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026972768 RMS 0.004465222 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09912 -0.01077 0.00578 0.00860 0.01540 Eigenvalues --- 0.01630 0.01870 0.01969 0.02301 0.02666 Eigenvalues --- 0.03130 0.03255 0.03528 0.03846 0.04204 Eigenvalues --- 0.04469 0.04749 0.05237 0.05488 0.06428 Eigenvalues --- 0.06720 0.06985 0.07493 0.09168 0.10698 Eigenvalues --- 0.11412 0.12331 0.12613 0.30053 0.38541 Eigenvalues --- 0.38586 0.38698 0.38745 0.39434 0.40031 Eigenvalues --- 0.40966 0.41274 0.42146 0.43061 0.45813 Eigenvalues --- 0.53836 0.75833 Eigenvectors required to have negative eigenvalues: R12 R9 D10 R8 D20 1 0.65565 0.56275 0.15449 -0.14665 -0.14075 D7 D15 D18 D12 R5 1 0.13970 -0.13963 0.13602 -0.12743 -0.10689 RFO step: Lambda0=3.838950979D-06 Lambda=-1.07902910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.08696718 RMS(Int)= 0.00425000 Iteration 2 RMS(Cart)= 0.00481035 RMS(Int)= 0.00155365 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00155362 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65019 -0.00261 0.00000 -0.00916 -0.01049 2.63970 R2 2.08028 0.00037 0.00000 -0.00282 -0.00282 2.07746 R3 2.58135 0.01994 0.00000 0.07660 0.07597 2.65732 R4 2.08484 0.00037 0.00000 -0.00338 -0.00338 2.08146 R5 2.57212 0.02697 0.00000 0.10192 0.10122 2.67335 R6 2.07427 0.00033 0.00000 0.00452 0.00452 2.07879 R7 2.07615 0.00116 0.00000 0.00750 0.00750 2.08365 R8 2.65069 -0.01710 0.00000 -0.04204 -0.04102 2.60966 R9 3.96341 0.00835 0.00000 0.10171 0.10173 4.06514 R10 2.07701 -0.00202 0.00000 -0.00512 -0.00512 2.07189 R11 2.08064 -0.00091 0.00000 0.00340 0.00340 2.08404 R12 4.03173 -0.00404 0.00000 -0.07202 -0.07093 3.96080 R13 2.07837 -0.00041 0.00000 -0.00774 -0.00774 2.07063 R14 2.08358 -0.00035 0.00000 -0.00284 -0.00284 2.08075 R15 2.07924 0.00192 0.00000 0.00284 0.00284 2.08208 R16 2.07770 0.00164 0.00000 0.00385 0.00385 2.08156 A1 2.07117 -0.00019 0.00000 -0.00268 -0.00468 2.06649 A2 2.09344 -0.00048 0.00000 0.00211 0.00155 2.09499 A3 2.10642 0.00040 0.00000 -0.01255 -0.01383 2.09259 A4 2.05466 0.00029 0.00000 0.00494 0.00410 2.05875 A5 2.12738 -0.00223 0.00000 0.01010 0.01127 2.13864 A6 2.08324 0.00178 0.00000 -0.01511 -0.01574 2.06750 A7 2.02970 0.00015 0.00000 0.01192 0.00691 2.03660 A8 2.09408 -0.00240 0.00000 -0.02521 -0.02461 2.06948 A9 1.66473 0.00080 0.00000 0.10936 0.10987 1.77460 A10 2.08691 0.00116 0.00000 -0.01087 -0.00848 2.07843 A11 1.46671 0.00134 0.00000 0.04759 0.04642 1.51313 A12 1.92263 0.00090 0.00000 -0.08797 -0.08853 1.83410 A13 2.12437 -0.00069 0.00000 0.04011 0.04096 2.16533 A14 2.04903 0.00050 0.00000 0.00268 0.00316 2.05219 A15 1.78295 0.00781 0.00000 0.06832 0.06455 1.84749 A16 2.02572 0.00019 0.00000 -0.03083 -0.03251 1.99321 A17 1.59273 -0.00538 0.00000 -0.09576 -0.09514 1.49759 A18 1.71916 -0.00284 0.00000 -0.00448 -0.00339 1.71576 A19 1.64830 0.00024 0.00000 -0.01793 -0.01796 1.63034 A20 2.11838 -0.00050 0.00000 0.01784 0.01670 2.13508 A21 2.11002 0.00084 0.00000 -0.02490 -0.02555 2.08447 A22 1.81557 0.00102 0.00000 0.05880 0.05997 1.87554 A23 1.61024 -0.00335 0.00000 -0.06048 -0.06298 1.54726 A24 1.98041 0.00049 0.00000 0.01350 0.01488 1.99529 A25 1.80177 -0.00280 0.00000 0.00811 0.00519 1.80695 A26 2.13619 0.00016 0.00000 0.01030 0.01109 2.14727 A27 2.08875 -0.00081 0.00000 -0.02528 -0.02702 2.06172 A28 1.49434 0.00151 0.00000 0.04143 0.04085 1.53519 A29 1.76961 0.00289 0.00000 0.02970 0.03247 1.80208 A30 1.98316 0.00017 0.00000 -0.01603 -0.01758 1.96558 D1 0.07686 -0.00081 0.00000 -0.03402 -0.03426 0.04260 D2 3.01481 -0.00148 0.00000 -0.03626 -0.03825 2.97655 D3 -2.89901 0.00098 0.00000 0.05593 0.05709 -2.84192 D4 0.03894 0.00030 0.00000 0.05370 0.05310 0.09203 D5 1.09991 -0.00403 0.00000 -0.06338 -0.06611 1.03380 D6 3.00918 -0.00279 0.00000 0.00088 -0.00020 3.00898 D7 -0.56358 -0.00036 0.00000 0.02179 0.02002 -0.54356 D8 -1.87257 -0.00215 0.00000 0.02743 0.02570 -1.84686 D9 0.03670 -0.00090 0.00000 0.09169 0.09161 0.12832 D10 2.74713 0.00152 0.00000 0.11260 0.11183 2.85896 D11 -0.94484 0.00179 0.00000 0.01790 0.02065 -0.92419 D12 0.68227 0.00184 0.00000 0.07629 0.07737 0.75963 D13 -2.89199 0.00055 0.00000 -0.01275 -0.01014 -2.90213 D14 1.98987 0.00092 0.00000 0.01795 0.01891 2.00878 D15 -2.66621 0.00097 0.00000 0.07634 0.07562 -2.59059 D16 0.04272 -0.00031 0.00000 -0.01270 -0.01189 0.03083 D17 0.37866 -0.00245 0.00000 0.00962 0.00926 0.38792 D18 3.07423 -0.00237 0.00000 0.03141 0.03150 3.10573 D19 -1.35231 -0.00085 0.00000 0.06834 0.06904 -1.28327 D20 -2.34850 0.00049 0.00000 0.07257 0.07231 -2.27620 D21 0.34707 0.00057 0.00000 0.09435 0.09454 0.44161 D22 2.20371 0.00210 0.00000 0.13128 0.13208 2.33579 D23 2.28274 -0.00217 0.00000 0.07161 0.07171 2.35446 D24 -1.30487 -0.00209 0.00000 0.09339 0.09395 -1.21092 D25 0.55177 -0.00056 0.00000 0.13032 0.13149 0.68326 D26 2.57137 0.00082 0.00000 -0.11856 -0.11929 2.45208 D27 0.43730 0.00048 0.00000 -0.13915 -0.14128 0.29603 D28 -1.53912 0.00001 0.00000 -0.13061 -0.13301 -1.67213 D29 -1.68819 0.00098 0.00000 -0.11168 -0.10818 -1.79637 D30 2.46092 0.00064 0.00000 -0.13227 -0.13016 2.33076 D31 0.48450 0.00017 0.00000 -0.12373 -0.12190 0.36260 D32 0.39494 0.00279 0.00000 -0.11367 -0.10987 0.28507 D33 -1.73913 0.00244 0.00000 -0.13426 -0.13186 -1.87099 D34 2.56763 0.00198 0.00000 -0.12572 -0.12359 2.44404 D35 -1.36742 -0.00058 0.00000 -0.10566 -0.10811 -1.47554 D36 2.75343 -0.00040 0.00000 -0.13366 -0.13578 2.61765 D37 0.74845 -0.00009 0.00000 -0.13935 -0.13997 0.60848 D38 2.77139 0.00030 0.00000 -0.13260 -0.13256 2.63883 D39 0.60906 0.00048 0.00000 -0.16060 -0.16022 0.44883 D40 -1.39592 0.00078 0.00000 -0.16629 -0.16441 -1.56034 D41 0.73645 0.00135 0.00000 -0.08378 -0.08508 0.65137 D42 -1.42588 0.00152 0.00000 -0.11178 -0.11275 -1.53863 D43 2.85232 0.00183 0.00000 -0.11747 -0.11694 2.73538 Item Value Threshold Converged? Maximum Force 0.026973 0.000450 NO RMS Force 0.004465 0.000300 NO Maximum Displacement 0.303288 0.001800 NO RMS Displacement 0.087082 0.001200 NO Predicted change in Energy=-6.270233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086024 1.152319 -0.121767 2 6 0 -0.680927 2.407090 0.029493 3 1 0 -0.717512 0.258371 -0.018598 4 1 0 -1.751330 2.443468 0.286643 5 6 0 1.485797 3.200975 1.681151 6 1 0 2.398320 3.670594 1.285095 7 1 0 0.847589 3.826089 2.327447 8 6 0 1.465188 1.829552 1.841982 9 1 0 2.363788 1.209380 1.941924 10 1 0 0.555081 1.379545 2.272591 11 6 0 1.314351 1.028793 -0.089109 12 1 0 1.816719 0.055044 -0.081404 13 1 0 1.939357 1.858654 -0.453917 14 6 0 0.072605 3.601695 0.109565 15 1 0 0.927804 3.817701 -0.550678 16 1 0 -0.437084 4.514999 0.455140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396867 0.000000 3 H 1.099347 2.149568 0.000000 4 H 2.146417 1.101460 2.436514 0.000000 5 C 3.149305 2.837766 4.050016 3.605199 0.000000 6 H 3.806959 3.557350 4.801176 4.440984 1.100046 7 H 3.744239 3.103306 4.547755 3.582025 1.102622 8 C 2.592530 2.867834 3.270252 3.625184 1.380974 9 H 3.203694 3.789747 3.773920 4.604033 2.192104 10 H 2.489095 2.759538 2.850626 3.224198 2.129234 11 C 1.406192 2.427941 2.174163 3.397189 2.807417 12 H 2.196833 3.432587 2.543150 4.309409 3.621186 13 H 2.170576 2.720359 3.131989 3.809410 2.562432 14 C 2.465385 1.414675 3.437808 2.167853 2.151180 15 H 2.883761 2.216853 3.957146 3.125282 2.381758 16 H 3.429822 2.164236 4.292079 2.459039 2.631963 6 7 8 9 10 6 H 0.000000 7 H 1.874951 0.000000 8 C 2.137824 2.145521 0.000000 9 H 2.547586 3.048713 1.096396 0.000000 10 H 3.101868 2.464579 1.102826 1.846541 0.000000 11 C 3.168997 3.725919 2.095967 2.293256 2.505422 12 H 3.908680 4.578488 2.640430 2.392830 2.981162 13 H 2.553025 3.577533 2.344533 2.518284 3.095094 14 C 2.606831 2.360075 2.842718 3.785529 3.138378 15 H 2.356718 2.879255 3.156951 3.883099 3.748917 16 H 3.072679 2.372870 3.571216 4.580668 3.757471 11 12 13 14 15 11 C 0.000000 12 H 1.095728 0.000000 13 H 1.101085 1.845755 0.000000 14 C 2.863779 3.956910 2.615429 0.000000 15 H 2.853152 3.894609 2.206914 1.101792 0.000000 16 H 3.939208 5.025803 3.678318 1.101512 1.833252 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 1.428783 -0.378964 -0.172703 2 6 0 1.047580 0.957187 -0.316312 3 1 0 2.174581 -0.787720 -0.869313 4 1 0 1.482528 1.531589 -1.149436 5 6 0 -1.666927 0.181430 -0.028961 6 1 0 -2.174170 0.131382 0.945874 7 1 0 -2.027204 0.947012 -0.735968 8 6 0 -1.072653 -0.962719 -0.523785 9 1 0 -1.346406 -1.978981 -0.216611 10 1 0 -0.598889 -0.903039 -1.517873 11 6 0 0.659842 -1.248880 0.620614 12 1 0 0.851509 -2.326880 0.663032 13 1 0 0.118494 -0.849875 1.492466 14 6 0 -0.037291 1.519687 0.396395 15 1 0 -0.214239 1.331669 1.467508 16 1 0 -0.422202 2.498395 0.068826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773517 3.8459661 2.4928562 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2221510957 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=883444. SCF Done: E(RAM1) = 0.123299036459 A.U. after 14 cycles Convg = 0.3613D-08 -V/T = 1.0058 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 0.016127082 0.008659524 0.004738579 2 6 0.018829336 0.016656626 0.001941287 3 1 0.000339956 -0.001185060 -0.003220867 4 1 0.000014038 0.000877289 -0.001426349 5 6 -0.009088549 0.006475329 -0.003226639 6 1 -0.002610480 0.002681204 -0.000170452 7 1 0.000373144 0.000944897 -0.003697723 8 6 -0.000348961 -0.015726979 -0.003044797 9 1 0.004281121 0.002216353 -0.000084115 10 1 0.001501369 -0.001141706 0.003364949 11 6 -0.020143108 0.011341462 0.003340695 12 1 -0.003259690 -0.001336170 0.002420745 13 1 0.001064399 -0.001502904 -0.004236689 14 6 -0.006738438 -0.021267198 0.000639749 15 1 -0.000655061 -0.005794498 0.001350687 16 1 0.000313842 -0.001898170 0.001310940 ------------------------------------------------------------------- Cartesian Forces: Max 0.021267198 RMS 0.007347083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029642732 RMS 0.004652881 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09854 -0.00404 0.00577 0.00946 0.01579 Eigenvalues --- 0.01633 0.01867 0.01954 0.02396 0.02660 Eigenvalues --- 0.03129 0.03369 0.03542 0.03906 0.04196 Eigenvalues --- 0.04507 0.04749 0.05232 0.05494 0.06676 Eigenvalues --- 0.06751 0.07191 0.07728 0.09450 0.10630 Eigenvalues --- 0.11327 0.12286 0.12616 0.30091 0.38582 Eigenvalues --- 0.38606 0.38713 0.38746 0.40002 0.40122 Eigenvalues --- 0.41067 0.41288 0.42167 0.43072 0.47399 Eigenvalues --- 0.55023 0.75832 Eigenvectors required to have negative eigenvalues: R12 R9 D20 R8 D15 1 0.65667 0.55358 -0.14824 -0.14682 -0.14582 D10 D7 D12 D18 D23 1 0.14431 0.13730 -0.13495 0.13101 -0.11668 RFO step: Lambda0=2.349131178D-04 Lambda=-9.10624412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09478400 RMS(Int)= 0.00493580 Iteration 2 RMS(Cart)= 0.00599889 RMS(Int)= 0.00157720 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00157718 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63970 -0.00852 0.00000 0.00071 0.00133 2.64102 R2 2.07746 0.00047 0.00000 0.00223 0.00223 2.07970 R3 2.65732 -0.01979 0.00000 -0.03158 -0.03083 2.62649 R4 2.08146 -0.00032 0.00000 0.00153 0.00153 2.08298 R5 2.67335 -0.02964 0.00000 -0.04295 -0.04308 2.63027 R6 2.07879 -0.00096 0.00000 -0.00086 -0.00086 2.07792 R7 2.08365 -0.00185 0.00000 -0.00484 -0.00484 2.07882 R8 2.60966 0.00646 0.00000 0.01116 0.01080 2.62047 R9 4.06514 -0.01015 0.00000 -0.01050 -0.01078 4.05436 R10 2.07189 0.00225 0.00000 0.00480 0.00480 2.07669 R11 2.08404 0.00054 0.00000 -0.00291 -0.00291 2.08113 R12 3.96080 -0.00432 0.00000 0.00371 0.00341 3.96421 R13 2.07063 -0.00029 0.00000 0.00401 0.00401 2.07464 R14 2.08075 0.00088 0.00000 0.00082 0.00082 2.08157 R15 2.08208 -0.00245 0.00000 -0.00225 -0.00225 2.07983 R16 2.08156 -0.00131 0.00000 -0.00261 -0.00261 2.07894 A1 2.06649 0.00141 0.00000 0.00283 0.00165 2.06815 A2 2.09499 0.00016 0.00000 0.00868 0.00896 2.10395 A3 2.09259 -0.00096 0.00000 0.00097 0.00026 2.09285 A4 2.05875 0.00144 0.00000 -0.00094 -0.00130 2.05745 A5 2.13864 -0.00102 0.00000 -0.00296 -0.00282 2.13583 A6 2.06750 -0.00010 0.00000 0.00713 0.00697 2.07447 A7 2.03660 -0.00184 0.00000 -0.00585 -0.00781 2.02879 A8 2.06948 0.00141 0.00000 0.00510 0.00679 2.07626 A9 1.77460 -0.00276 0.00000 -0.08980 -0.08805 1.68655 A10 2.07843 0.00165 0.00000 0.01625 0.01635 2.09478 A11 1.51313 0.00042 0.00000 -0.01001 -0.00797 1.50517 A12 1.83410 -0.00042 0.00000 0.06473 0.05879 1.89289 A13 2.16533 -0.00080 0.00000 -0.03372 -0.03444 2.13088 A14 2.05219 0.00076 0.00000 0.01103 0.01238 2.06458 A15 1.84749 -0.00908 0.00000 0.01870 0.01223 1.85972 A16 1.99321 0.00012 0.00000 0.01358 0.01328 2.00650 A17 1.49759 0.00616 0.00000 0.02682 0.03107 1.52866 A18 1.71576 0.00343 0.00000 -0.02525 -0.02338 1.69238 A19 1.63034 0.00309 0.00000 0.04294 0.04016 1.67050 A20 2.13508 -0.00044 0.00000 -0.01962 -0.01932 2.11576 A21 2.08447 -0.00113 0.00000 0.01267 0.01220 2.09667 A22 1.87554 -0.00416 0.00000 -0.05465 -0.05188 1.82366 A23 1.54726 0.00373 0.00000 0.02618 0.02495 1.57221 A24 1.99529 0.00052 0.00000 0.00250 0.00281 1.99810 A25 1.80695 0.00481 0.00000 -0.01501 -0.01866 1.78829 A26 2.14727 -0.00227 0.00000 -0.01009 -0.01007 2.13721 A27 2.06172 -0.00041 0.00000 0.01212 0.01185 2.07358 A28 1.53519 -0.00197 0.00000 -0.01694 -0.01701 1.51818 A29 1.80208 -0.00301 0.00000 -0.01927 -0.01658 1.78550 A30 1.96558 0.00256 0.00000 0.02293 0.02238 1.98795 D1 0.04260 0.00062 0.00000 0.01074 0.01055 0.05315 D2 2.97655 0.00244 0.00000 0.02973 0.02800 3.00456 D3 -2.84192 -0.00191 0.00000 -0.04344 -0.04230 -2.88423 D4 0.09203 -0.00009 0.00000 -0.02444 -0.02485 0.06719 D5 1.03380 0.00499 0.00000 0.02568 0.02244 1.05624 D6 3.00898 0.00193 0.00000 -0.01749 -0.01940 2.98958 D7 -0.54356 -0.00098 0.00000 -0.02947 -0.03074 -0.57430 D8 -1.84686 0.00207 0.00000 -0.02960 -0.03139 -1.87825 D9 0.12832 -0.00099 0.00000 -0.07277 -0.07323 0.05509 D10 2.85896 -0.00389 0.00000 -0.08475 -0.08457 2.77440 D11 -0.92419 -0.00182 0.00000 -0.03075 -0.02809 -0.95228 D12 0.75963 -0.00170 0.00000 -0.06507 -0.06434 0.69530 D13 -2.90213 -0.00119 0.00000 -0.00260 -0.00053 -2.90266 D14 2.00878 0.00018 0.00000 -0.01259 -0.01142 1.99736 D15 -2.59059 0.00031 0.00000 -0.04690 -0.04767 -2.63825 D16 0.03083 0.00081 0.00000 0.01556 0.01614 0.04698 D17 0.38792 0.00066 0.00000 -0.07524 -0.07569 0.31224 D18 3.10573 0.00094 0.00000 -0.09672 -0.09539 3.01034 D19 -1.28327 -0.00037 0.00000 -0.11030 -0.11022 -1.39349 D20 -2.27620 -0.00158 0.00000 -0.10870 -0.11014 -2.38633 D21 0.44161 -0.00130 0.00000 -0.13017 -0.12984 0.31177 D22 2.33579 -0.00261 0.00000 -0.14376 -0.14467 2.19112 D23 2.35446 -0.00236 0.00000 -0.13950 -0.14163 2.21282 D24 -1.21092 -0.00208 0.00000 -0.16097 -0.16134 -1.37226 D25 0.68326 -0.00339 0.00000 -0.17456 -0.17616 0.50709 D26 2.45208 0.00025 0.00000 0.14508 0.14425 2.59633 D27 0.29603 0.00256 0.00000 0.16177 0.16064 0.45667 D28 -1.67213 0.00058 0.00000 0.14340 0.14237 -1.52977 D29 -1.79637 -0.00165 0.00000 0.13360 0.13419 -1.66218 D30 2.33076 0.00066 0.00000 0.15028 0.15058 2.48134 D31 0.36260 -0.00133 0.00000 0.13192 0.13231 0.49490 D32 0.28507 0.00014 0.00000 0.15320 0.15485 0.43993 D33 -1.87099 0.00245 0.00000 0.16988 0.17125 -1.69974 D34 2.44404 0.00047 0.00000 0.15152 0.15297 2.59701 D35 -1.47554 0.00233 0.00000 0.15630 0.15539 -1.32015 D36 2.61765 0.00273 0.00000 0.17553 0.17546 2.79310 D37 0.60848 0.00143 0.00000 0.17072 0.17111 0.77959 D38 2.63883 0.00232 0.00000 0.18170 0.18036 2.81920 D39 0.44883 0.00271 0.00000 0.20092 0.20043 0.64926 D40 -1.56034 0.00141 0.00000 0.19612 0.19608 -1.36425 D41 0.65137 0.00147 0.00000 0.16417 0.16314 0.81450 D42 -1.53863 0.00186 0.00000 0.18340 0.18320 -1.35543 D43 2.73538 0.00056 0.00000 0.17859 0.17886 2.91424 Item Value Threshold Converged? Maximum Force 0.029643 0.000450 NO RMS Force 0.004653 0.000300 NO Maximum Displacement 0.327822 0.001800 NO RMS Displacement 0.094285 0.001200 NO Predicted change in Energy=-7.554518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108700 1.178647 -0.103508 2 6 0 -0.674925 2.450985 0.013734 3 1 0 -0.767340 0.301017 -0.019118 4 1 0 -1.752252 2.517186 0.237289 5 6 0 1.416972 3.188812 1.719230 6 1 0 2.272256 3.769857 1.345100 7 1 0 0.695091 3.733979 2.345183 8 6 0 1.541971 1.813243 1.842106 9 1 0 2.521477 1.315356 1.860523 10 1 0 0.728557 1.257075 2.333906 11 6 0 1.271232 1.014532 -0.078676 12 1 0 1.724773 0.016061 -0.027379 13 1 0 1.928307 1.793440 -0.496887 14 6 0 0.097249 3.607123 0.080206 15 1 0 0.999347 3.750930 -0.533682 16 1 0 -0.380294 4.546028 0.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397569 0.000000 3 H 1.100528 2.152204 0.000000 4 H 2.146879 1.102267 2.438688 0.000000 5 C 3.113008 2.798060 4.016520 3.562473 0.000000 6 H 3.805494 3.492539 4.809686 4.358106 1.099589 7 H 3.629311 2.993105 4.417449 3.451564 1.100063 8 C 2.629228 2.943516 3.329249 3.731337 1.386691 9 H 3.285413 3.862288 3.921511 4.726948 2.179387 10 H 2.578398 2.962833 2.947622 3.483977 2.140875 11 C 1.389879 2.420632 2.160654 3.391055 2.825102 12 H 2.172332 3.418932 2.508365 4.291314 3.634795 13 H 2.163821 2.733115 3.118029 3.822216 2.668277 14 C 2.444108 1.391879 3.418730 2.152508 2.145473 15 H 2.833630 2.189225 3.909969 3.112526 2.359237 16 H 3.415269 2.150189 4.282933 2.454414 2.611337 6 7 8 9 10 6 H 0.000000 7 H 1.867860 0.000000 8 C 2.146780 2.158592 0.000000 9 H 2.520386 3.069254 1.098937 0.000000 10 H 3.110436 2.477156 1.101286 1.855275 0.000000 11 C 3.258987 3.688147 2.097771 2.326822 2.484728 12 H 4.034157 4.529042 2.599665 2.426331 2.847495 13 H 2.723498 3.655664 2.370767 2.477458 3.120973 14 C 2.521328 2.345982 2.899917 3.781350 3.316691 15 H 2.269466 2.894948 3.113428 3.739133 3.809947 16 H 2.921702 2.368378 3.640055 4.582341 3.974455 11 12 13 14 15 11 C 0.000000 12 H 1.097851 0.000000 13 H 1.101520 1.849579 0.000000 14 C 2.850440 3.944127 2.641072 0.000000 15 H 2.787261 3.838207 2.167046 1.100600 0.000000 16 H 3.927566 5.013228 3.702211 1.100130 1.844655 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 1.325654 -0.610438 -0.206041 2 6 0 1.193291 0.776318 -0.318233 3 1 0 1.995799 -1.132249 -0.905884 4 1 0 1.729155 1.280589 -1.138936 5 6 0 -1.580546 0.497960 -0.078472 6 1 0 -2.085354 0.679683 0.881342 7 1 0 -1.710306 1.270989 -0.850304 8 6 0 -1.285313 -0.806278 -0.445505 9 1 0 -1.775576 -1.670242 0.024465 10 1 0 -0.895759 -0.987707 -1.459488 11 6 0 0.455896 -1.340531 0.595363 12 1 0 0.457046 -2.438317 0.583518 13 1 0 0.045017 -0.894365 1.514852 14 6 0 0.253464 1.496864 0.413111 15 1 0 0.025928 1.272051 1.466205 16 1 0 0.039366 2.536200 0.122889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689539 3.8608200 2.4713843 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2090751227 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=883444. SCF Done: E(RAM1) = 0.116408732938 A.U. after 15 cycles Convg = 0.2818D-08 -V/T = 1.0054 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 0.003887300 0.004646741 0.001105829 2 6 0.005961644 0.004030254 0.001338682 3 1 0.000068710 -0.000503556 -0.000876378 4 1 -0.000132117 0.000229560 -0.000599270 5 6 -0.004202341 -0.002273220 -0.001480644 6 1 -0.001090765 0.001360499 0.000967201 7 1 -0.000105498 0.000109470 -0.001300593 8 6 -0.000302762 -0.001719388 -0.002666969 9 1 0.001298689 0.001607497 -0.001278944 10 1 0.001570390 -0.000875706 0.001682688 11 6 -0.005341062 0.004728831 0.001745988 12 1 -0.001737762 -0.000388174 0.001272000 13 1 0.000810941 -0.000755704 -0.000974758 14 6 -0.000644095 -0.007103887 0.000771929 15 1 -0.000380164 -0.002849827 0.000218389 16 1 0.000338894 -0.000243390 0.000074850 ------------------------------------------------------------------- Cartesian Forces: Max 0.007103887 RMS 0.002357054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009727541 RMS 0.001648584 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09889 0.00091 0.00557 0.00832 0.01457 Eigenvalues --- 0.01600 0.01764 0.01958 0.02447 0.02690 Eigenvalues --- 0.03113 0.03468 0.03538 0.04005 0.04197 Eigenvalues --- 0.04528 0.04786 0.05239 0.05412 0.06703 Eigenvalues --- 0.06801 0.07268 0.07746 0.10043 0.10686 Eigenvalues --- 0.11393 0.12355 0.12618 0.30127 0.38584 Eigenvalues --- 0.38620 0.38721 0.38746 0.40045 0.40441 Eigenvalues --- 0.41133 0.41311 0.42176 0.43080 0.48669 Eigenvalues --- 0.56402 0.77282 Eigenvectors required to have negative eigenvalues: R12 R9 D15 R8 D18 1 0.66898 0.54379 -0.14870 -0.14536 0.14368 D20 D10 D7 D12 R5 1 -0.14128 0.14005 0.13978 -0.13468 -0.11441 RFO step: Lambda0=6.096752820D-05 Lambda=-3.73453737D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07948401 RMS(Int)= 0.00352576 Iteration 2 RMS(Cart)= 0.00420565 RMS(Int)= 0.00098293 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00098293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 -0.00486 0.00000 0.00224 0.00239 2.64341 R2 2.07970 0.00029 0.00000 0.00165 0.00165 2.08135 R3 2.62649 -0.00559 0.00000 -0.00815 -0.00772 2.61877 R4 2.08298 0.00002 0.00000 0.00005 0.00005 2.08304 R5 2.63027 -0.00973 0.00000 -0.02072 -0.02099 2.60928 R6 2.07792 -0.00046 0.00000 -0.00009 -0.00009 2.07783 R7 2.07882 -0.00062 0.00000 0.00005 0.00005 2.07887 R8 2.62047 -0.00201 0.00000 -0.01005 -0.01014 2.61033 R9 4.05436 -0.00411 0.00000 -0.05209 -0.05252 4.00184 R10 2.07669 0.00041 0.00000 0.00178 0.00178 2.07847 R11 2.08113 0.00003 0.00000 -0.00287 -0.00287 2.07826 R12 3.96421 -0.00283 0.00000 0.01613 0.01640 3.98062 R13 2.07464 -0.00031 0.00000 0.00029 0.00029 2.07492 R14 2.08157 0.00032 0.00000 -0.00115 -0.00115 2.08042 R15 2.07983 -0.00081 0.00000 0.00006 0.00006 2.07989 R16 2.07894 -0.00033 0.00000 -0.00072 -0.00072 2.07822 A1 2.06815 0.00060 0.00000 0.00030 0.00010 2.06825 A2 2.10395 -0.00024 0.00000 0.00067 0.00069 2.10464 A3 2.09285 -0.00021 0.00000 -0.00096 -0.00097 2.09188 A4 2.05745 0.00084 0.00000 0.00573 0.00574 2.06319 A5 2.13583 -0.00119 0.00000 -0.01887 -0.01936 2.11647 A6 2.07447 0.00045 0.00000 0.01540 0.01564 2.09011 A7 2.02879 -0.00081 0.00000 -0.01618 -0.01647 2.01232 A8 2.07626 0.00009 0.00000 0.01217 0.01288 2.08914 A9 1.68655 -0.00091 0.00000 -0.05039 -0.04906 1.63749 A10 2.09478 0.00097 0.00000 0.00370 0.00365 2.09843 A11 1.50517 0.00004 0.00000 0.00778 0.00944 1.51461 A12 1.89289 0.00017 0.00000 0.03865 0.03446 1.92735 A13 2.13088 -0.00061 0.00000 -0.02633 -0.02647 2.10441 A14 2.06458 0.00067 0.00000 0.02414 0.02494 2.08952 A15 1.85972 -0.00309 0.00000 0.00706 0.00320 1.86292 A16 2.00650 0.00001 0.00000 0.00335 0.00312 2.00961 A17 1.52866 0.00175 0.00000 -0.00152 0.00045 1.52912 A18 1.69238 0.00134 0.00000 -0.01085 -0.00976 1.68262 A19 1.67050 0.00153 0.00000 0.00586 0.00429 1.67479 A20 2.11576 -0.00041 0.00000 -0.01287 -0.01302 2.10274 A21 2.09667 -0.00020 0.00000 0.01689 0.01722 2.11389 A22 1.82366 -0.00167 0.00000 -0.01739 -0.01595 1.80771 A23 1.57221 0.00080 0.00000 -0.00375 -0.00416 1.56805 A24 1.99810 0.00033 0.00000 0.00297 0.00282 2.00092 A25 1.78829 0.00178 0.00000 -0.02539 -0.02815 1.76014 A26 2.13721 -0.00072 0.00000 -0.00952 -0.00916 2.12805 A27 2.07358 -0.00038 0.00000 0.01388 0.01386 2.08744 A28 1.51818 -0.00065 0.00000 0.01610 0.01600 1.53418 A29 1.78550 -0.00099 0.00000 -0.00692 -0.00470 1.78080 A30 1.98795 0.00100 0.00000 0.00274 0.00263 1.99058 D1 0.05315 0.00005 0.00000 -0.02346 -0.02334 0.02981 D2 3.00456 0.00074 0.00000 -0.00795 -0.00888 2.99568 D3 -2.88423 -0.00072 0.00000 -0.02336 -0.02227 -2.90650 D4 0.06719 -0.00003 0.00000 -0.00784 -0.00781 0.05938 D5 1.05624 0.00158 0.00000 0.01747 0.01550 1.07174 D6 2.98958 0.00046 0.00000 -0.00401 -0.00518 2.98440 D7 -0.57430 -0.00022 0.00000 0.01611 0.01543 -0.55887 D8 -1.87825 0.00071 0.00000 0.01742 0.01646 -1.86179 D9 0.05509 -0.00041 0.00000 -0.00406 -0.00423 0.05086 D10 2.77440 -0.00109 0.00000 0.01607 0.01639 2.79078 D11 -0.95228 -0.00072 0.00000 -0.06125 -0.05910 -1.01137 D12 0.69530 -0.00054 0.00000 -0.06088 -0.06030 0.63499 D13 -2.90266 -0.00054 0.00000 -0.04182 -0.04027 -2.94293 D14 1.99736 0.00001 0.00000 -0.04664 -0.04553 1.95183 D15 -2.63825 0.00019 0.00000 -0.04628 -0.04673 -2.68499 D16 0.04698 0.00019 0.00000 -0.02722 -0.02670 0.02028 D17 0.31224 -0.00033 0.00000 -0.12016 -0.12019 0.19205 D18 3.01034 -0.00012 0.00000 -0.11583 -0.11500 2.89534 D19 -1.39349 -0.00019 0.00000 -0.11290 -0.11273 -1.50622 D20 -2.38633 -0.00077 0.00000 -0.11535 -0.11623 -2.50256 D21 0.31177 -0.00056 0.00000 -0.11102 -0.11104 0.20073 D22 2.19112 -0.00062 0.00000 -0.10808 -0.10877 2.08236 D23 2.21282 -0.00132 0.00000 -0.15029 -0.15123 2.06159 D24 -1.37226 -0.00111 0.00000 -0.14596 -0.14604 -1.51830 D25 0.50709 -0.00117 0.00000 -0.14302 -0.14377 0.36333 D26 2.59633 0.00071 0.00000 0.15997 0.15979 2.75612 D27 0.45667 0.00146 0.00000 0.16807 0.16790 0.62457 D28 -1.52977 0.00062 0.00000 0.16207 0.16197 -1.36779 D29 -1.66218 -0.00008 0.00000 0.14526 0.14508 -1.51710 D30 2.48134 0.00067 0.00000 0.15336 0.15320 2.63454 D31 0.49490 -0.00017 0.00000 0.14736 0.14727 0.64217 D32 0.43993 0.00099 0.00000 0.15653 0.15733 0.59725 D33 -1.69974 0.00174 0.00000 0.16463 0.16545 -1.53429 D34 2.59701 0.00089 0.00000 0.15863 0.15952 2.75653 D35 -1.32015 0.00052 0.00000 0.10532 0.10492 -1.21523 D36 2.79310 0.00087 0.00000 0.12209 0.12192 2.91502 D37 0.77959 0.00051 0.00000 0.12224 0.12202 0.90161 D38 2.81920 0.00103 0.00000 0.13253 0.13220 2.95140 D39 0.64926 0.00138 0.00000 0.14930 0.14920 0.79846 D40 -1.36425 0.00102 0.00000 0.14945 0.14931 -1.21495 D41 0.81450 0.00081 0.00000 0.12944 0.12910 0.94360 D42 -1.35543 0.00116 0.00000 0.14621 0.14609 -1.20934 D43 2.91424 0.00080 0.00000 0.14636 0.14620 3.06044 Item Value Threshold Converged? Maximum Force 0.009728 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.266045 0.001800 NO RMS Displacement 0.079402 0.001200 NO Predicted change in Energy=-2.880111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126569 1.197631 -0.084639 2 6 0 -0.668811 2.482804 0.020419 3 1 0 -0.798352 0.332618 0.031742 4 1 0 -1.743902 2.578073 0.244380 5 6 0 1.344694 3.169798 1.742515 6 1 0 2.155224 3.842933 1.428005 7 1 0 0.554306 3.636835 2.348618 8 6 0 1.579344 1.811546 1.832794 9 1 0 2.603497 1.415375 1.770376 10 1 0 0.860806 1.168033 2.361076 11 6 0 1.246400 1.009538 -0.086338 12 1 0 1.670122 -0.001258 -0.020298 13 1 0 1.923472 1.763973 -0.515765 14 6 0 0.140123 3.601266 0.055085 15 1 0 1.065207 3.669146 -0.537369 16 1 0 -0.291837 4.575959 0.324956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398833 0.000000 3 H 1.101401 2.154114 0.000000 4 H 2.151660 1.102295 2.445679 0.000000 5 C 3.064727 2.737111 3.945755 3.483385 0.000000 6 H 3.806875 3.436048 4.795360 4.266617 1.099539 7 H 3.511986 2.871988 4.256225 3.290981 1.100089 8 C 2.638860 2.964708 3.329333 3.762258 1.381325 9 H 3.307832 3.861315 3.970868 4.751885 2.159482 10 H 2.637671 3.089826 2.979350 3.640483 2.150308 11 C 1.385794 2.418666 2.157122 3.392873 2.832153 12 H 2.160920 3.412159 2.491496 4.287023 3.642665 13 H 2.170087 2.743017 3.123598 3.832781 2.722344 14 C 2.422418 1.380772 3.400785 2.152279 2.117682 15 H 2.780950 2.173788 3.863827 3.113305 2.350603 16 H 3.407078 2.148523 4.283512 2.471140 2.581665 6 7 8 9 10 6 H 0.000000 7 H 1.858209 0.000000 8 C 2.149890 2.156028 0.000000 9 H 2.492229 3.077082 1.099881 0.000000 10 H 3.114680 2.487786 1.099767 1.856631 0.000000 11 C 3.338761 3.648383 2.106452 2.335338 2.482668 12 H 4.136510 4.482469 2.593926 2.466689 2.773658 13 H 2.855526 3.686043 2.374114 2.410476 3.124199 14 C 2.450295 2.330903 2.904257 3.713295 3.428936 15 H 2.254115 2.931038 3.054945 3.573724 3.833840 16 H 2.782471 2.386025 3.662904 4.523437 4.133803 11 12 13 14 15 11 C 0.000000 12 H 1.098003 0.000000 13 H 1.100911 1.850868 0.000000 14 C 2.821507 3.914685 2.623327 0.000000 15 H 2.703659 3.755682 2.089681 1.100632 0.000000 16 H 3.905726 4.991933 3.677182 1.099748 1.845937 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 1.264271 -0.691889 -0.237951 2 6 0 1.228255 0.703628 -0.327220 3 1 0 1.866304 -1.250140 -0.972115 4 1 0 1.782194 1.187749 -1.148093 5 6 0 -1.500410 0.625970 -0.126876 6 1 0 -2.011456 0.952739 0.790207 7 1 0 -1.498472 1.356242 -0.949612 8 6 0 -1.369789 -0.722977 -0.393966 9 1 0 -1.921657 -1.466760 0.199302 10 1 0 -1.075480 -1.053449 -1.400771 11 6 0 0.379343 -1.368844 0.586100 12 1 0 0.307720 -2.463783 0.546251 13 1 0 0.016795 -0.918888 1.523172 14 6 0 0.363654 1.449301 0.449292 15 1 0 0.121933 1.167807 1.485498 16 1 0 0.220177 2.517345 0.229880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3804042 3.9027984 2.4972764 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.4922516262 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=883444. SCF Done: E(RAM1) = 0.113834835213 A.U. after 14 cycles Convg = 0.9766D-08 -V/T = 1.0053 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 0.001334220 0.001911606 0.000953621 2 6 -0.000711721 -0.004105061 -0.001032808 3 1 0.000231911 -0.000108862 -0.001145919 4 1 0.000253567 0.000216621 -0.000450297 5 6 -0.003334897 0.003750941 0.001936960 6 1 0.000294123 0.000395695 0.000744441 7 1 -0.000111296 -0.000245587 0.000520885 8 6 0.003435988 -0.003328978 -0.002232559 9 1 0.000777311 0.000158030 -0.000220941 10 1 0.000524092 -0.000269621 0.000205275 11 6 -0.004001791 0.000793329 0.001746582 12 1 -0.000596365 -0.000384445 0.000794457 13 1 0.000267720 -0.000762772 -0.001022267 14 6 0.001776462 0.003046277 -0.000287099 15 1 -0.000177081 -0.001109907 -0.000637001 16 1 0.000037756 0.000042733 0.000126671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105061 RMS 0.001595692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003953878 RMS 0.000833621 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09937 0.00117 0.00557 0.01162 0.01534 Eigenvalues --- 0.01651 0.01782 0.02009 0.02490 0.02698 Eigenvalues --- 0.03133 0.03498 0.03535 0.04013 0.04212 Eigenvalues --- 0.04521 0.04806 0.05222 0.05398 0.06721 Eigenvalues --- 0.06809 0.07254 0.07853 0.10254 0.10785 Eigenvalues --- 0.11399 0.12361 0.12601 0.30166 0.38586 Eigenvalues --- 0.38620 0.38721 0.38747 0.40064 0.40473 Eigenvalues --- 0.41153 0.41318 0.42179 0.43087 0.48731 Eigenvalues --- 0.57319 0.77943 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D15 R8 1 0.66577 0.55508 0.14673 -0.14535 -0.14260 D20 D7 D10 D12 R5 1 -0.13811 0.13646 0.13308 -0.13265 -0.11204 RFO step: Lambda0=8.008943807D-06 Lambda=-2.77598050D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09036542 RMS(Int)= 0.00434978 Iteration 2 RMS(Cart)= 0.00561063 RMS(Int)= 0.00165290 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00165289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 -0.00188 0.00000 -0.00319 -0.00190 2.64151 R2 2.08135 -0.00018 0.00000 0.00031 0.00031 2.08166 R3 2.61877 -0.00243 0.00000 -0.01552 -0.01466 2.60411 R4 2.08304 -0.00032 0.00000 -0.00113 -0.00113 2.08191 R5 2.60928 0.00266 0.00000 0.01499 0.01548 2.62476 R6 2.07783 0.00025 0.00000 0.00010 0.00010 2.07793 R7 2.07887 0.00026 0.00000 -0.00074 -0.00074 2.07813 R8 2.61033 0.00395 0.00000 0.00551 0.00427 2.61460 R9 4.00184 0.00121 0.00000 0.03131 0.03104 4.03288 R10 2.07847 0.00068 0.00000 0.00022 0.00022 2.07869 R11 2.07826 -0.00009 0.00000 -0.00056 -0.00056 2.07770 R12 3.98062 -0.00039 0.00000 0.01073 0.01008 3.99070 R13 2.07492 0.00017 0.00000 0.00264 0.00264 2.07756 R14 2.08042 0.00004 0.00000 0.00097 0.00097 2.08139 R15 2.07989 0.00013 0.00000 0.00002 0.00002 2.07991 R16 2.07822 0.00005 0.00000 -0.00228 -0.00228 2.07595 A1 2.06825 0.00017 0.00000 -0.00073 -0.00064 2.06761 A2 2.10464 0.00010 0.00000 0.01036 0.00853 2.11317 A3 2.09188 -0.00019 0.00000 0.00038 0.00062 2.09250 A4 2.06319 -0.00002 0.00000 -0.00064 0.00006 2.06325 A5 2.11647 0.00045 0.00000 0.00766 0.00583 2.12230 A6 2.09011 -0.00045 0.00000 -0.01010 -0.00928 2.08084 A7 2.01232 -0.00007 0.00000 0.01390 0.01402 2.02634 A8 2.08914 0.00003 0.00000 -0.00278 -0.00183 2.08731 A9 1.63749 0.00012 0.00000 -0.03586 -0.03341 1.60408 A10 2.09843 -0.00003 0.00000 -0.01235 -0.01271 2.08573 A11 1.51461 0.00153 0.00000 0.04056 0.04415 1.55876 A12 1.92735 -0.00138 0.00000 0.00173 -0.00574 1.92161 A13 2.10441 0.00029 0.00000 0.00796 0.00634 2.11075 A14 2.08952 -0.00035 0.00000 -0.01629 -0.01490 2.07461 A15 1.86292 0.00057 0.00000 0.05427 0.04629 1.90921 A16 2.00961 -0.00002 0.00000 0.00550 0.00629 2.01591 A17 1.52912 0.00058 0.00000 0.04600 0.04839 1.57751 A18 1.68262 -0.00094 0.00000 -0.09340 -0.09049 1.59213 A19 1.67479 0.00167 0.00000 0.04784 0.04428 1.71906 A20 2.10274 -0.00013 0.00000 -0.00036 0.00096 2.10369 A21 2.11389 -0.00036 0.00000 0.00424 0.00361 2.11750 A22 1.80771 -0.00083 0.00000 -0.04133 -0.03921 1.76850 A23 1.56805 -0.00008 0.00000 0.00254 0.00271 1.57076 A24 2.00092 0.00015 0.00000 -0.00824 -0.00862 1.99230 A25 1.76014 0.00064 0.00000 0.00268 -0.00023 1.75991 A26 2.12805 -0.00056 0.00000 -0.01141 -0.01197 2.11608 A27 2.08744 -0.00005 0.00000 0.00801 0.00899 2.09643 A28 1.53418 -0.00012 0.00000 -0.01074 -0.01035 1.52383 A29 1.78080 -0.00017 0.00000 -0.01096 -0.00922 1.77157 A30 1.99058 0.00044 0.00000 0.01065 0.01042 2.00100 D1 0.02981 0.00005 0.00000 0.01385 0.01378 0.04359 D2 2.99568 -0.00013 0.00000 -0.00717 -0.00802 2.98767 D3 -2.90650 -0.00035 0.00000 -0.04125 -0.04051 -2.94701 D4 0.05938 -0.00054 0.00000 -0.06227 -0.06231 -0.00293 D5 1.07174 0.00002 0.00000 -0.00356 -0.00544 1.06630 D6 2.98440 0.00009 0.00000 -0.02178 -0.02298 2.96142 D7 -0.55887 -0.00086 0.00000 -0.03637 -0.03662 -0.59548 D8 -1.86179 -0.00044 0.00000 -0.05931 -0.06037 -1.92216 D9 0.05086 -0.00037 0.00000 -0.07752 -0.07791 -0.02705 D10 2.79078 -0.00132 0.00000 -0.09211 -0.09155 2.69924 D11 -1.01137 0.00032 0.00000 0.01286 0.01438 -0.99700 D12 0.63499 0.00046 0.00000 -0.00107 -0.00096 0.63403 D13 -2.94293 0.00011 0.00000 0.02109 0.02209 -2.92084 D14 1.95183 0.00018 0.00000 -0.00751 -0.00669 1.94514 D15 -2.68499 0.00032 0.00000 -0.02144 -0.02202 -2.70701 D16 0.02028 -0.00003 0.00000 0.00072 0.00102 0.02130 D17 0.19205 0.00006 0.00000 -0.05901 -0.05894 0.13311 D18 2.89534 -0.00017 0.00000 -0.06508 -0.06333 2.83201 D19 -1.50622 -0.00113 0.00000 -0.15265 -0.15251 -1.65872 D20 -2.50256 0.00026 0.00000 -0.05939 -0.06114 -2.56370 D21 0.20073 0.00003 0.00000 -0.06546 -0.06553 0.13520 D22 2.08236 -0.00093 0.00000 -0.15302 -0.15471 1.92765 D23 2.06159 -0.00075 0.00000 -0.10535 -0.10646 1.95513 D24 -1.51830 -0.00098 0.00000 -0.11142 -0.11085 -1.62915 D25 0.36333 -0.00194 0.00000 -0.19899 -0.20002 0.16330 D26 2.75612 -0.00009 0.00000 0.13243 0.13207 2.88819 D27 0.62457 0.00046 0.00000 0.14606 0.14637 0.77094 D28 -1.36779 0.00004 0.00000 0.13809 0.13833 -1.22946 D29 -1.51710 -0.00009 0.00000 0.14939 0.14830 -1.36880 D30 2.63454 0.00046 0.00000 0.16302 0.16260 2.79714 D31 0.64217 0.00005 0.00000 0.15506 0.15456 0.79674 D32 0.59725 0.00027 0.00000 0.15262 0.15165 0.74891 D33 -1.53429 0.00082 0.00000 0.16625 0.16595 -1.36835 D34 2.75653 0.00041 0.00000 0.15829 0.15791 2.91444 D35 -1.21523 0.00111 0.00000 0.17167 0.17322 -1.04200 D36 2.91502 0.00089 0.00000 0.16668 0.16845 3.08347 D37 0.90161 0.00084 0.00000 0.17913 0.18065 1.08226 D38 2.95140 0.00054 0.00000 0.14100 0.13975 3.09116 D39 0.79846 0.00031 0.00000 0.13601 0.13498 0.93345 D40 -1.21495 0.00027 0.00000 0.14846 0.14718 -1.06777 D41 0.94360 0.00050 0.00000 0.13126 0.13137 1.07497 D42 -1.20934 0.00028 0.00000 0.12627 0.12660 -1.08274 D43 3.06044 0.00024 0.00000 0.13872 0.13880 -3.08395 Item Value Threshold Converged? Maximum Force 0.003954 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.303973 0.001800 NO RMS Displacement 0.089820 0.001200 NO Predicted change in Energy=-2.176272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158870 1.203464 -0.066476 2 6 0 -0.668723 2.504039 -0.016688 3 1 0 -0.859654 0.360342 0.040748 4 1 0 -1.746685 2.634131 0.169893 5 6 0 1.301790 3.173885 1.790653 6 1 0 2.051072 3.939172 1.541624 7 1 0 0.454394 3.508762 2.406374 8 6 0 1.665671 1.839043 1.800472 9 1 0 2.717665 1.538823 1.685717 10 1 0 1.021661 1.117152 2.322930 11 6 0 1.199506 0.971535 -0.067619 12 1 0 1.592339 -0.046919 0.063192 13 1 0 1.898172 1.663786 -0.563395 14 6 0 0.167305 3.611922 0.036945 15 1 0 1.121212 3.634339 -0.511665 16 1 0 -0.243132 4.600794 0.282854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397829 0.000000 3 H 1.101567 2.152950 0.000000 4 H 2.150311 1.101698 2.444099 0.000000 5 C 3.076526 2.756464 3.956013 3.494481 0.000000 6 H 3.867031 3.447495 4.851080 4.243552 1.099592 7 H 3.435910 2.853435 4.151562 3.257542 1.099698 8 C 2.686709 3.032109 3.414741 3.864599 1.383585 9 H 3.384834 3.911195 4.109983 4.840232 2.165442 10 H 2.666526 3.202291 3.052944 3.821065 2.142881 11 C 1.378034 2.416907 2.150684 3.391265 2.883397 12 H 2.155691 3.409717 2.485686 4.283515 3.666350 13 H 2.165698 2.755697 3.109592 3.842430 2.859652 14 C 2.432644 1.388965 3.409902 2.153394 2.134110 15 H 2.783156 2.174039 3.866271 3.112840 2.354845 16 H 3.416282 2.160378 4.291870 2.478143 2.587723 6 7 8 9 10 6 H 0.000000 7 H 1.866125 0.000000 8 C 2.150831 2.149947 0.000000 9 H 2.495353 3.085839 1.099996 0.000000 10 H 3.103856 2.459381 1.099472 1.860181 0.000000 11 C 3.481622 3.621237 2.111787 2.387637 2.401574 12 H 4.276110 4.407754 2.565224 2.532494 2.605216 13 H 3.103524 3.782586 2.381730 2.397017 3.065607 14 C 2.433049 2.388986 2.915172 3.677027 3.489918 15 H 2.274545 2.995891 2.977498 3.430501 3.792238 16 H 2.699188 2.487651 3.684285 4.484419 4.230528 11 12 13 14 15 11 C 0.000000 12 H 1.099399 0.000000 13 H 1.101426 1.847337 0.000000 14 C 2.836902 3.926644 2.674237 0.000000 15 H 2.700709 3.755540 2.118826 1.100643 0.000000 16 H 3.921167 5.001844 3.731935 1.098543 1.851143 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 1.265018 -0.693956 -0.264539 2 6 0 1.256960 0.703489 -0.296302 3 1 0 1.882752 -1.232308 -1.000766 4 1 0 1.836917 1.209934 -1.084276 5 6 0 -1.497281 0.658779 -0.195034 6 1 0 -2.032018 1.105029 0.655859 7 1 0 -1.419810 1.281468 -1.098134 8 6 0 -1.421229 -0.718077 -0.308141 9 1 0 -1.990062 -1.373303 0.367950 10 1 0 -1.156385 -1.156931 -1.280819 11 6 0 0.391261 -1.392188 0.540445 12 1 0 0.285957 -2.481659 0.437289 13 1 0 0.078055 -1.000013 1.520874 14 6 0 0.370539 1.443890 0.475246 15 1 0 0.085107 1.118533 1.487218 16 1 0 0.237885 2.517627 0.284750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756847 3.8413823 2.4432333 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1057810991 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=883444. SCF Done: E(RAM1) = 0.112479384438 A.U. after 14 cycles Convg = 0.4751D-08 -V/T = 1.0053 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 -0.004315352 0.002857740 -0.002962436 2 6 0.004652108 0.006748178 0.003312890 3 1 -0.000043349 -0.000028682 0.001000377 4 1 -0.000214244 0.000086093 -0.000497422 5 6 -0.000083126 -0.001759599 -0.000194796 6 1 -0.000625529 0.000759762 0.000799795 7 1 -0.000330358 0.000924754 -0.001302157 8 6 -0.001533296 0.000198928 -0.000191787 9 1 -0.000619951 0.000567931 -0.001791953 10 1 0.001265655 -0.001083699 0.002050007 11 6 0.006305962 -0.001094259 0.000019411 12 1 -0.000919911 -0.000218219 -0.000009210 13 1 -0.000177939 0.000528903 0.000749006 14 6 -0.002549706 -0.007554424 -0.000397985 15 1 -0.000357144 -0.000559201 -0.000364188 16 1 -0.000453818 -0.000374206 -0.000219553 ------------------------------------------------------------------- Cartesian Forces: Max 0.007554424 RMS 0.002250846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008706166 RMS 0.001198323 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09854 0.00102 0.00550 0.01179 0.01562 Eigenvalues --- 0.01688 0.01801 0.02223 0.02525 0.02718 Eigenvalues --- 0.03172 0.03488 0.03534 0.04003 0.04232 Eigenvalues --- 0.04635 0.04852 0.05246 0.05350 0.06712 Eigenvalues --- 0.06843 0.07274 0.07867 0.10327 0.11001 Eigenvalues --- 0.11438 0.12377 0.12650 0.30846 0.38590 Eigenvalues --- 0.38626 0.38722 0.38751 0.40128 0.40530 Eigenvalues --- 0.41166 0.41316 0.42189 0.43169 0.49034 Eigenvalues --- 0.57969 0.78522 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D15 D7 1 0.66197 0.56545 0.15968 -0.14873 0.13794 R8 D20 D12 D10 R5 1 -0.13545 -0.13012 -0.12817 0.12277 -0.10345 RFO step: Lambda0=7.142091646D-07 Lambda=-1.80611509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06299541 RMS(Int)= 0.00233670 Iteration 2 RMS(Cart)= 0.00273532 RMS(Int)= 0.00055638 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00055638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64151 -0.00111 0.00000 0.00293 0.00304 2.64456 R2 2.08166 0.00015 0.00000 0.00085 0.00085 2.08251 R3 2.60411 0.00409 0.00000 0.01737 0.01764 2.62174 R4 2.08191 0.00014 0.00000 0.00158 0.00158 2.08349 R5 2.62476 -0.00871 0.00000 -0.03044 -0.03058 2.59418 R6 2.07793 -0.00008 0.00000 0.00062 0.00062 2.07855 R7 2.07813 -0.00019 0.00000 -0.00017 -0.00017 2.07796 R8 2.61460 -0.00054 0.00000 0.00098 0.00087 2.61546 R9 4.03288 -0.00098 0.00000 -0.00386 -0.00419 4.02869 R10 2.07869 -0.00056 0.00000 0.00003 0.00003 2.07873 R11 2.07770 0.00094 0.00000 0.00060 0.00060 2.07830 R12 3.99070 -0.00067 0.00000 -0.00454 -0.00429 3.98641 R13 2.07756 -0.00013 0.00000 -0.00187 -0.00187 2.07569 R14 2.08139 -0.00012 0.00000 -0.00203 -0.00203 2.07937 R15 2.07991 -0.00014 0.00000 0.00094 0.00094 2.08085 R16 2.07595 -0.00022 0.00000 0.00111 0.00111 2.07706 A1 2.06761 0.00023 0.00000 -0.00015 -0.00027 2.06734 A2 2.11317 -0.00039 0.00000 0.00553 0.00532 2.11848 A3 2.09250 0.00011 0.00000 -0.00901 -0.00909 2.08341 A4 2.06325 0.00016 0.00000 -0.00061 -0.00062 2.06263 A5 2.12230 -0.00013 0.00000 -0.00473 -0.00534 2.11696 A6 2.08084 0.00013 0.00000 0.01031 0.01049 2.09133 A7 2.02634 -0.00074 0.00000 -0.02486 -0.02511 2.00122 A8 2.08731 -0.00014 0.00000 0.01549 0.01564 2.10295 A9 1.60408 0.00010 0.00000 -0.03193 -0.03092 1.57316 A10 2.08573 0.00112 0.00000 0.01619 0.01628 2.10201 A11 1.55876 -0.00103 0.00000 0.00107 0.00212 1.56088 A12 1.92161 0.00020 0.00000 0.00921 0.00658 1.92819 A13 2.11075 0.00008 0.00000 -0.01700 -0.01702 2.09373 A14 2.07461 0.00030 0.00000 0.02230 0.02252 2.09714 A15 1.90921 -0.00130 0.00000 0.00381 0.00155 1.91076 A16 2.01591 -0.00027 0.00000 -0.00592 -0.00592 2.00998 A17 1.57751 -0.00062 0.00000 -0.01704 -0.01617 1.56133 A18 1.59213 0.00173 0.00000 0.01365 0.01411 1.60624 A19 1.71906 -0.00065 0.00000 0.00015 -0.00079 1.71827 A20 2.10369 0.00029 0.00000 -0.00982 -0.00983 2.09386 A21 2.11750 -0.00056 0.00000 -0.01051 -0.01037 2.10713 A22 1.76850 0.00021 0.00000 0.01028 0.01101 1.77951 A23 1.57076 0.00007 0.00000 -0.01163 -0.01170 1.55907 A24 1.99230 0.00041 0.00000 0.02102 0.02101 2.01330 A25 1.75991 0.00112 0.00000 -0.03831 -0.03986 1.72005 A26 2.11608 0.00021 0.00000 -0.00657 -0.00621 2.10987 A27 2.09643 -0.00091 0.00000 0.00177 0.00187 2.09830 A28 1.52383 0.00016 0.00000 0.02974 0.02956 1.55339 A29 1.77157 -0.00045 0.00000 0.00735 0.00843 1.78000 A30 2.00100 0.00041 0.00000 0.00651 0.00622 2.00721 D1 0.04359 -0.00035 0.00000 -0.03790 -0.03772 0.00587 D2 2.98767 0.00056 0.00000 -0.00784 -0.00824 2.97943 D3 -2.94701 0.00005 0.00000 -0.00962 -0.00883 -2.95584 D4 -0.00293 0.00097 0.00000 0.02044 0.02065 0.01772 D5 1.06630 0.00015 0.00000 -0.00934 -0.01012 1.05618 D6 2.96142 0.00007 0.00000 -0.00025 -0.00082 2.96060 D7 -0.59548 0.00059 0.00000 0.00655 0.00627 -0.58921 D8 -1.92216 0.00055 0.00000 0.01856 0.01825 -1.90391 D9 -0.02705 0.00047 0.00000 0.02765 0.02755 0.00051 D10 2.69924 0.00099 0.00000 0.03445 0.03465 2.73389 D11 -0.99700 -0.00107 0.00000 -0.05134 -0.05009 -1.04708 D12 0.63403 -0.00014 0.00000 -0.04111 -0.04082 0.59321 D13 -2.92084 -0.00091 0.00000 -0.03473 -0.03403 -2.95488 D14 1.94514 -0.00015 0.00000 -0.02220 -0.02139 1.92375 D15 -2.70701 0.00078 0.00000 -0.01198 -0.01212 -2.71913 D16 0.02130 0.00001 0.00000 -0.00560 -0.00534 0.01596 D17 0.13311 -0.00068 0.00000 -0.11507 -0.11495 0.01815 D18 2.83201 -0.00048 0.00000 -0.11790 -0.11740 2.71461 D19 -1.65872 0.00098 0.00000 -0.08770 -0.08743 -1.74616 D20 -2.56370 -0.00111 0.00000 -0.12590 -0.12640 -2.69010 D21 0.13520 -0.00091 0.00000 -0.12874 -0.12884 0.00636 D22 1.92765 0.00055 0.00000 -0.09853 -0.09888 1.82878 D23 1.95513 -0.00049 0.00000 -0.14105 -0.14149 1.81365 D24 -1.62915 -0.00029 0.00000 -0.14388 -0.14393 -1.77308 D25 0.16330 0.00117 0.00000 -0.11368 -0.11397 0.04934 D26 2.88819 0.00098 0.00000 0.12817 0.12801 3.01620 D27 0.77094 0.00067 0.00000 0.13141 0.13162 0.90256 D28 -1.22946 0.00024 0.00000 0.11843 0.11840 -1.11106 D29 -1.36880 0.00021 0.00000 0.10323 0.10304 -1.26576 D30 2.79714 -0.00010 0.00000 0.10647 0.10664 2.90378 D31 0.79674 -0.00053 0.00000 0.09350 0.09343 0.89016 D32 0.74891 0.00103 0.00000 0.12317 0.12309 0.87200 D33 -1.36835 0.00072 0.00000 0.12641 0.12670 -1.24165 D34 2.91444 0.00029 0.00000 0.11343 0.11348 3.02793 D35 -1.04200 0.00035 0.00000 0.09548 0.09523 -0.94677 D36 3.08347 0.00020 0.00000 0.10269 0.10255 -3.09716 D37 1.08226 -0.00026 0.00000 0.08278 0.08265 1.16491 D38 3.09116 0.00084 0.00000 0.12028 0.12008 -3.07195 D39 0.93345 0.00069 0.00000 0.12749 0.12740 1.06084 D40 -1.06777 0.00023 0.00000 0.10758 0.10750 -0.96027 D41 1.07497 0.00111 0.00000 0.12642 0.12634 1.20131 D42 -1.08274 0.00095 0.00000 0.13363 0.13365 -0.94909 D43 -3.08395 0.00049 0.00000 0.11372 0.11375 -2.97020 Item Value Threshold Converged? Maximum Force 0.008706 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.237721 0.001800 NO RMS Displacement 0.063031 0.001200 NO Predicted change in Energy=-1.253144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168671 1.224477 -0.055148 2 6 0 -0.654162 2.536122 -0.007038 3 1 0 -0.880994 0.395522 0.085812 4 1 0 -1.730973 2.686353 0.175968 5 6 0 1.248128 3.148762 1.811156 6 1 0 1.946443 3.976724 1.619688 7 1 0 0.355771 3.425912 2.390834 8 6 0 1.690662 1.837555 1.789295 9 1 0 2.751277 1.618845 1.596177 10 1 0 1.147458 1.061708 2.348331 11 6 0 1.192827 0.957908 -0.062311 12 1 0 1.551042 -0.071818 0.071278 13 1 0 1.896838 1.640690 -0.561266 14 6 0 0.198562 3.611734 0.014207 15 1 0 1.155929 3.584920 -0.529151 16 1 0 -0.186414 4.618855 0.227728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399439 0.000000 3 H 1.102017 2.154586 0.000000 4 H 2.152042 1.102534 2.445097 0.000000 5 C 3.032043 2.701827 3.884625 3.429680 0.000000 6 H 3.854043 3.388911 4.813750 4.156052 1.099920 7 H 3.332294 2.749815 4.003246 3.131625 1.099609 8 C 2.689787 3.035294 3.405104 3.876966 1.384044 9 H 3.377646 3.874107 4.119601 4.821527 2.155532 10 H 2.745068 3.311721 3.110854 3.955249 2.157426 11 C 1.387367 2.430058 2.153823 3.404836 2.883189 12 H 2.157261 3.416198 2.476574 4.288367 3.673019 13 H 2.166960 2.759813 3.112154 3.846809 2.885047 14 C 2.416333 1.372782 3.393316 2.146066 2.131891 15 H 2.747896 2.156156 3.833992 3.104644 2.382388 16 H 3.406191 2.147482 4.282420 2.474450 2.593517 6 7 8 9 10 6 H 0.000000 7 H 1.851566 0.000000 8 C 2.161073 2.160246 0.000000 9 H 2.491567 3.104097 1.100014 0.000000 10 H 3.109119 2.493599 1.099787 1.856979 0.000000 11 C 3.536991 3.579054 2.109517 2.369849 2.413302 12 H 4.352541 4.363844 2.572311 2.573757 2.575409 13 H 3.196260 3.778466 2.367784 2.320583 3.059828 14 C 2.401224 2.389059 2.919762 3.604246 3.584853 15 H 2.322914 3.031806 2.952019 3.305693 3.827084 16 H 2.626588 2.529053 3.701018 4.416191 4.350801 11 12 13 14 15 11 C 0.000000 12 H 1.098408 0.000000 13 H 1.100353 1.858055 0.000000 14 C 2.834998 3.924413 2.664644 0.000000 15 H 2.668425 3.726709 2.080867 1.101139 0.000000 16 H 3.922877 5.004562 3.719129 1.099131 1.855740 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 1.149386 -0.843463 -0.285442 2 6 0 1.321222 0.545321 -0.298877 3 1 0 1.660753 -1.443200 -1.055676 4 1 0 1.958172 0.983565 -1.084891 5 6 0 -1.362098 0.854539 -0.235266 6 1 0 -1.828788 1.451222 0.562227 7 1 0 -1.143120 1.412313 -1.157262 8 6 0 -1.520823 -0.519977 -0.268296 9 1 0 -2.131529 -1.021030 0.497220 10 1 0 -1.422701 -1.064804 -1.218595 11 6 0 0.199706 -1.446064 0.526818 12 1 0 -0.035456 -2.511334 0.398759 13 1 0 -0.045252 -1.024748 1.513360 14 6 0 0.570235 1.364545 0.506990 15 1 0 0.251561 1.034835 1.508112 16 1 0 0.590599 2.453773 0.361186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3563600 3.8826367 2.4641779 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2603803304 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=883444. SCF Done: E(RAM1) = 0.111903020386 A.U. after 13 cycles Convg = 0.9055D-08 -V/T = 1.0052 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 0.005158727 -0.002330738 -0.000269574 2 6 -0.005389910 -0.008394130 -0.000899855 3 1 0.000067695 0.000369520 -0.000081698 4 1 0.000101658 -0.000199765 0.000168943 5 6 0.000727783 -0.001230752 0.001563468 6 1 0.000648423 -0.000731215 -0.000425545 7 1 -0.000013415 -0.000942098 0.000495316 8 6 0.000167538 0.003643649 0.000479989 9 1 0.000521533 0.000184119 0.000354004 10 1 -0.000227251 0.000315181 -0.000307637 11 6 -0.008691643 0.002410455 -0.000427641 12 1 0.000137288 0.000200536 -0.000074686 13 1 0.000735044 -0.000642214 -0.000212907 14 6 0.005038908 0.006457930 -0.001301439 15 1 0.000487860 0.000912359 0.000821516 16 1 0.000529763 -0.000022837 0.000117744 ------------------------------------------------------------------- Cartesian Forces: Max 0.008691643 RMS 0.002529270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009110790 RMS 0.001371115 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10383 -0.00042 0.00551 0.01233 0.01598 Eigenvalues --- 0.01695 0.01797 0.02228 0.02454 0.02723 Eigenvalues --- 0.03217 0.03528 0.03585 0.04014 0.04382 Eigenvalues --- 0.04633 0.04903 0.05289 0.05387 0.06573 Eigenvalues --- 0.06825 0.07247 0.07839 0.10268 0.10929 Eigenvalues --- 0.11484 0.12359 0.12653 0.31191 0.38590 Eigenvalues --- 0.38628 0.38722 0.38752 0.40098 0.40482 Eigenvalues --- 0.41166 0.41333 0.42190 0.43192 0.48943 Eigenvalues --- 0.57868 0.78532 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D15 D7 1 0.65594 0.55696 0.16463 -0.14778 0.14261 D20 R8 D12 D10 R3 1 -0.14232 -0.14041 -0.13362 0.11821 -0.10227 RFO step: Lambda0=2.908569101D-05 Lambda=-1.52718316D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10905570 RMS(Int)= 0.00785162 Iteration 2 RMS(Cart)= 0.00928910 RMS(Int)= 0.00234627 Iteration 3 RMS(Cart)= 0.00005272 RMS(Int)= 0.00234590 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00234590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64456 -0.00147 0.00000 -0.00295 -0.00057 2.64398 R2 2.08251 -0.00033 0.00000 0.00011 0.00011 2.08262 R3 2.62174 -0.00612 0.00000 -0.04768 -0.04693 2.57482 R4 2.08349 -0.00010 0.00000 -0.00485 -0.00485 2.07864 R5 2.59418 0.00911 0.00000 0.06383 0.06546 2.65964 R6 2.07855 -0.00006 0.00000 -0.00044 -0.00044 2.07811 R7 2.07796 0.00003 0.00000 0.00011 0.00011 2.07808 R8 2.61546 -0.00312 0.00000 -0.00418 -0.00643 2.60904 R9 4.02869 0.00087 0.00000 -0.05068 -0.05188 3.97681 R10 2.07873 0.00040 0.00000 0.00125 0.00125 2.07998 R11 2.07830 -0.00027 0.00000 -0.00093 -0.00093 2.07736 R12 3.98641 0.00195 0.00000 0.01958 0.01909 4.00550 R13 2.07569 -0.00015 0.00000 0.00391 0.00391 2.07960 R14 2.07937 0.00017 0.00000 0.00145 0.00145 2.08081 R15 2.08085 0.00000 0.00000 -0.00303 -0.00303 2.07782 R16 2.07706 -0.00018 0.00000 -0.00341 -0.00341 2.07365 A1 2.06734 -0.00005 0.00000 -0.00426 -0.00326 2.06407 A2 2.11848 -0.00048 0.00000 -0.01190 -0.01425 2.10423 A3 2.08341 0.00052 0.00000 0.01881 0.01992 2.10333 A4 2.06263 0.00022 0.00000 0.01708 0.01756 2.08019 A5 2.11696 -0.00077 0.00000 -0.01729 -0.01892 2.09804 A6 2.09133 0.00048 0.00000 -0.00303 -0.00229 2.08904 A7 2.00122 0.00067 0.00000 0.03195 0.03143 2.03265 A8 2.10295 0.00006 0.00000 -0.00631 -0.00596 2.09699 A9 1.57316 -0.00029 0.00000 -0.01909 -0.01417 1.55899 A10 2.10201 -0.00079 0.00000 -0.03019 -0.02913 2.07289 A11 1.56088 0.00149 0.00000 0.07392 0.07760 1.63848 A12 1.92819 -0.00083 0.00000 -0.03380 -0.04516 1.88304 A13 2.09373 -0.00056 0.00000 -0.01325 -0.01241 2.08132 A14 2.09714 0.00023 0.00000 0.00533 0.00522 2.10236 A15 1.91076 0.00073 0.00000 0.03048 0.01954 1.93030 A16 2.00998 0.00019 0.00000 0.00250 0.00277 2.01276 A17 1.56133 0.00078 0.00000 0.04389 0.04733 1.60867 A18 1.60624 -0.00119 0.00000 -0.06244 -0.05675 1.54950 A19 1.71827 0.00210 0.00000 0.04964 0.04549 1.76376 A20 2.09386 -0.00094 0.00000 -0.00476 -0.00264 2.09122 A21 2.10713 0.00092 0.00000 0.03867 0.03747 2.14460 A22 1.77951 -0.00047 0.00000 -0.03251 -0.03056 1.74895 A23 1.55907 -0.00098 0.00000 -0.01252 -0.01294 1.54613 A24 2.01330 -0.00024 0.00000 -0.03616 -0.03677 1.97654 A25 1.72005 0.00002 0.00000 0.00115 -0.00381 1.71624 A26 2.10987 0.00030 0.00000 0.00818 0.00774 2.11762 A27 2.09830 0.00041 0.00000 -0.00430 -0.00309 2.09521 A28 1.55339 -0.00055 0.00000 0.01067 0.01149 1.56488 A29 1.78000 -0.00018 0.00000 -0.01395 -0.01117 1.76883 A30 2.00721 -0.00045 0.00000 -0.00267 -0.00291 2.00431 D1 0.00587 -0.00023 0.00000 -0.02438 -0.02418 -0.01831 D2 2.97943 -0.00062 0.00000 -0.04656 -0.04743 2.93200 D3 -2.95584 -0.00015 0.00000 -0.04326 -0.04220 -2.99804 D4 0.01772 -0.00055 0.00000 -0.06544 -0.06546 -0.04774 D5 1.05618 -0.00050 0.00000 -0.01675 -0.01804 1.03814 D6 2.96060 -0.00001 0.00000 -0.02488 -0.02582 2.93478 D7 -0.58921 -0.00079 0.00000 -0.03961 -0.03998 -0.62918 D8 -1.90391 -0.00036 0.00000 -0.03344 -0.03403 -1.93795 D9 0.00051 0.00013 0.00000 -0.04157 -0.04182 -0.04131 D10 2.73389 -0.00066 0.00000 -0.05630 -0.05597 2.67792 D11 -1.04708 0.00035 0.00000 -0.01259 -0.01046 -1.05755 D12 0.59321 -0.00023 0.00000 0.00229 0.00230 0.59551 D13 -2.95488 0.00041 0.00000 0.00513 0.00667 -2.94821 D14 1.92375 -0.00008 0.00000 -0.03326 -0.03197 1.89178 D15 -2.71913 -0.00066 0.00000 -0.01838 -0.01921 -2.73835 D16 0.01596 -0.00002 0.00000 -0.01554 -0.01484 0.00112 D17 0.01815 0.00033 0.00000 -0.13137 -0.13156 -0.11341 D18 2.71461 0.00002 0.00000 -0.14462 -0.14203 2.57259 D19 -1.74616 -0.00087 0.00000 -0.19986 -0.19780 -1.94396 D20 -2.69010 0.00033 0.00000 -0.12690 -0.12962 -2.81972 D21 0.00636 0.00002 0.00000 -0.14014 -0.14008 -0.13372 D22 1.82878 -0.00086 0.00000 -0.19539 -0.19586 1.63292 D23 1.81365 -0.00059 0.00000 -0.18218 -0.18224 1.63141 D24 -1.77308 -0.00090 0.00000 -0.19543 -0.19270 -1.96578 D25 0.04934 -0.00178 0.00000 -0.25068 -0.24847 -0.19914 D26 3.01620 -0.00067 0.00000 0.17961 0.17952 -3.08746 D27 0.90256 -0.00088 0.00000 0.16948 0.17004 1.07260 D28 -1.11106 -0.00028 0.00000 0.17093 0.17141 -0.93965 D29 -1.26576 0.00000 0.00000 0.21161 0.21123 -1.05453 D30 2.90378 -0.00021 0.00000 0.20147 0.20176 3.10554 D31 0.89016 0.00039 0.00000 0.20293 0.20312 1.09329 D32 0.87200 -0.00040 0.00000 0.20329 0.20140 1.07340 D33 -1.24165 -0.00062 0.00000 0.19315 0.19192 -1.04972 D34 3.02793 -0.00001 0.00000 0.19461 0.19329 -3.06197 D35 -0.94677 -0.00077 0.00000 0.18712 0.18949 -0.75728 D36 -3.09716 -0.00035 0.00000 0.18511 0.18674 -2.91042 D37 1.16491 0.00016 0.00000 0.22799 0.22911 1.39402 D38 -3.07195 -0.00063 0.00000 0.17711 0.17745 -2.89450 D39 1.06084 -0.00022 0.00000 0.17509 0.17470 1.23555 D40 -0.96027 0.00030 0.00000 0.21798 0.21707 -0.74320 D41 1.20131 -0.00085 0.00000 0.17347 0.17507 1.37638 D42 -0.94909 -0.00043 0.00000 0.17145 0.17232 -0.77676 D43 -2.97020 0.00008 0.00000 0.21434 0.21469 -2.75551 Item Value Threshold Converged? Maximum Force 0.009111 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.401055 0.001800 NO RMS Displacement 0.112639 0.001200 NO Predicted change in Energy=-1.479666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208542 1.219857 -0.036087 2 6 0 -0.652739 2.546605 -0.038802 3 1 0 -0.950086 0.421604 0.129664 4 1 0 -1.723226 2.754165 0.105785 5 6 0 1.175567 3.139457 1.851661 6 1 0 1.792568 4.045490 1.763780 7 1 0 0.238603 3.237778 2.418853 8 6 0 1.755665 1.891763 1.738004 9 1 0 2.815990 1.815604 1.452695 10 1 0 1.359687 1.039168 2.307853 11 6 0 1.123918 0.935303 -0.044931 12 1 0 1.465427 -0.091898 0.153258 13 1 0 1.860419 1.539158 -0.597550 14 6 0 0.274896 3.604057 0.007318 15 1 0 1.255570 3.526142 -0.483791 16 1 0 -0.069995 4.630013 0.187848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399135 0.000000 3 H 1.102075 2.152307 0.000000 4 H 2.160671 1.099968 2.457470 0.000000 5 C 3.027246 2.695928 3.856216 3.405809 0.000000 6 H 3.902328 3.387548 4.829600 4.096008 1.099686 7 H 3.209155 2.704122 3.818927 3.071309 1.099670 8 C 2.730745 3.063702 3.474078 3.938346 1.380642 9 H 3.423329 3.845908 4.228118 4.826961 2.145402 10 H 2.825959 3.439333 3.234338 4.158686 2.157133 11 C 1.362534 2.398508 2.143796 3.381894 2.908268 12 H 2.135117 3.388984 2.469605 4.274324 3.662001 13 H 2.167440 2.764618 3.110741 3.848823 3.004766 14 C 2.433106 1.407423 3.412266 2.173592 2.104439 15 H 2.768215 2.190697 3.857384 3.133174 2.368600 16 H 3.420308 2.175213 4.299844 2.501742 2.557627 6 7 8 9 10 6 H 0.000000 7 H 1.869847 0.000000 8 C 2.154198 2.139343 0.000000 9 H 2.473168 3.098220 1.100677 0.000000 10 H 3.085672 2.470432 1.099293 1.858754 0.000000 11 C 3.659480 3.486460 2.119617 2.425062 2.366847 12 H 4.451829 4.210078 2.555498 2.674158 2.435728 13 H 3.444152 3.822863 2.364343 2.278825 2.990333 14 C 2.362911 2.439462 2.849544 3.427075 3.612185 15 H 2.368473 3.089129 2.803153 3.018416 3.740208 16 H 2.508858 2.647816 3.637861 4.224885 4.408240 11 12 13 14 15 11 C 0.000000 12 H 1.100477 0.000000 13 H 1.101119 1.838498 0.000000 14 C 2.801038 3.885710 2.672744 0.000000 15 H 2.631041 3.679686 2.080118 1.099537 0.000000 16 H 3.889794 4.965396 3.727833 1.097327 1.851150 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 1.310135 -0.590261 -0.307098 2 6 0 1.202367 0.804043 -0.263734 3 1 0 1.932815 -1.041235 -1.096693 4 1 0 1.751211 1.407668 -1.001527 5 6 0 -1.483080 0.576593 -0.332037 6 1 0 -2.109087 1.172811 0.347631 7 1 0 -1.278096 1.014109 -1.319881 8 6 0 -1.410218 -0.794196 -0.184379 9 1 0 -1.896314 -1.268418 0.681829 10 1 0 -1.276307 -1.442802 -1.061774 11 6 0 0.518141 -1.371196 0.479912 12 1 0 0.469304 -2.456042 0.301663 13 1 0 0.222199 -1.084791 1.501114 14 6 0 0.232433 1.414264 0.553392 15 1 0 -0.059739 0.976057 1.518583 16 1 0 0.025349 2.487160 0.452711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4174081 3.8494175 2.4729552 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3411867252 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=883444. SCF Done: E(RAM1) = 0.113629701649 A.U. after 15 cycles Convg = 0.2520D-08 -V/T = 1.0053 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 -0.023742468 0.012552115 -0.001282620 2 6 0.016542231 0.016856764 0.001097372 3 1 0.000008161 -0.000225406 0.000227259 4 1 0.000533576 0.000397481 -0.000317876 5 6 -0.004023100 0.002629659 -0.003727118 6 1 -0.000542303 0.000618093 0.000281990 7 1 0.000392876 0.002515735 0.000712187 8 6 0.003412457 -0.005108480 -0.000583739 9 1 0.000144166 -0.000890415 0.000581649 10 1 -0.000542374 -0.000050471 0.000138677 11 6 0.027300299 -0.010257810 0.001759692 12 1 0.000076405 -0.001005238 -0.000526527 13 1 -0.001239894 0.001647606 -0.000317238 14 6 -0.016166504 -0.019125331 0.003704395 15 1 -0.000766053 -0.000407962 -0.001140805 16 1 -0.001387475 -0.000146340 -0.000607299 ------------------------------------------------------------------- Cartesian Forces: Max 0.027300299 RMS 0.007734310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024084468 RMS 0.003988096 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10399 -0.00116 0.00571 0.01254 0.01560 Eigenvalues --- 0.01678 0.01780 0.02207 0.02460 0.02732 Eigenvalues --- 0.03231 0.03520 0.03536 0.04001 0.04549 Eigenvalues --- 0.04603 0.04965 0.05305 0.05392 0.06570 Eigenvalues --- 0.06849 0.07243 0.07839 0.10153 0.10939 Eigenvalues --- 0.11588 0.12376 0.12707 0.33667 0.38590 Eigenvalues --- 0.38629 0.38725 0.38756 0.40070 0.40480 Eigenvalues --- 0.41163 0.41361 0.42190 0.43528 0.48913 Eigenvalues --- 0.57586 0.78586 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D15 D7 1 -0.65655 -0.55615 -0.16954 0.14540 -0.14520 R8 D20 D12 D10 R3 1 0.13837 0.13610 0.13007 -0.12141 0.11154 RFO step: Lambda0=1.116299685D-04 Lambda=-4.73652921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08458198 RMS(Int)= 0.00378975 Iteration 2 RMS(Cart)= 0.00473889 RMS(Int)= 0.00120297 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00120296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64398 -0.00162 0.00000 -0.00169 -0.00154 2.64244 R2 2.08262 0.00019 0.00000 -0.00342 -0.00342 2.07920 R3 2.57482 0.02398 0.00000 0.11003 0.11018 2.68500 R4 2.07864 -0.00049 0.00000 0.00509 0.00509 2.08373 R5 2.65964 -0.02408 0.00000 -0.10546 -0.10545 2.55419 R6 2.07811 0.00018 0.00000 0.00141 0.00141 2.07952 R7 2.07808 0.00026 0.00000 0.00121 0.00121 2.07928 R8 2.60904 0.00703 0.00000 -0.00197 -0.00216 2.60688 R9 3.97681 -0.00145 0.00000 0.01413 0.01422 3.99103 R10 2.07998 0.00005 0.00000 -0.00468 -0.00468 2.07530 R11 2.07736 0.00031 0.00000 0.00070 0.00070 2.07806 R12 4.00550 -0.00177 0.00000 0.05441 0.05424 4.05973 R13 2.07960 0.00087 0.00000 -0.00388 -0.00388 2.07572 R14 2.08081 0.00023 0.00000 -0.00392 -0.00392 2.07690 R15 2.07782 -0.00014 0.00000 0.00608 0.00608 2.08390 R16 2.07365 0.00020 0.00000 0.00530 0.00530 2.07895 A1 2.06407 -0.00009 0.00000 0.01200 0.01222 2.07630 A2 2.10423 0.00070 0.00000 0.01625 0.01550 2.11974 A3 2.10333 -0.00064 0.00000 -0.02663 -0.02633 2.07700 A4 2.08019 -0.00104 0.00000 -0.01963 -0.01930 2.06089 A5 2.09804 0.00295 0.00000 0.01224 0.01107 2.10911 A6 2.08904 -0.00181 0.00000 0.00610 0.00674 2.09578 A7 2.03265 -0.00105 0.00000 -0.00898 -0.00913 2.02352 A8 2.09699 -0.00092 0.00000 0.00489 0.00492 2.10191 A9 1.55899 0.00108 0.00000 -0.01644 -0.01442 1.54458 A10 2.07289 0.00170 0.00000 0.00168 0.00229 2.07518 A11 1.63848 -0.00342 0.00000 0.03652 0.03863 1.67712 A12 1.88304 0.00260 0.00000 -0.01497 -0.02004 1.86299 A13 2.08132 0.00232 0.00000 0.02533 0.02510 2.10642 A14 2.10236 -0.00184 0.00000 -0.02203 -0.02248 2.07987 A15 1.93030 -0.00193 0.00000 0.00204 -0.00363 1.92666 A16 2.01276 -0.00031 0.00000 0.01117 0.01161 2.02437 A17 1.60867 -0.00157 0.00000 0.03643 0.03807 1.64674 A18 1.54950 0.00312 0.00000 -0.07151 -0.07046 1.47904 A19 1.76376 -0.00487 0.00000 -0.00172 -0.00534 1.75842 A20 2.09122 0.00263 0.00000 -0.00579 -0.00576 2.08545 A21 2.14460 -0.00270 0.00000 -0.03960 -0.03917 2.10543 A22 1.74895 0.00216 0.00000 0.02523 0.02757 1.77652 A23 1.54613 0.00203 0.00000 -0.00405 -0.00394 1.54219 A24 1.97654 0.00040 0.00000 0.03831 0.03798 2.01452 A25 1.71624 0.00222 0.00000 -0.00671 -0.00833 1.70791 A26 2.11762 0.00022 0.00000 0.00849 0.00838 2.12600 A27 2.09521 -0.00168 0.00000 0.02765 0.02787 2.12309 A28 1.56488 -0.00028 0.00000 -0.00892 -0.00941 1.55547 A29 1.76883 0.00009 0.00000 -0.00039 0.00142 1.77025 A30 2.00431 0.00069 0.00000 -0.03089 -0.03101 1.97330 D1 -0.01831 0.00028 0.00000 0.00069 0.00089 -0.01741 D2 2.93200 0.00070 0.00000 -0.00637 -0.00704 2.92495 D3 -2.99804 0.00052 0.00000 -0.00807 -0.00678 -3.00483 D4 -0.04774 0.00093 0.00000 -0.01512 -0.01472 -0.06246 D5 1.03814 -0.00040 0.00000 -0.05074 -0.05291 0.98523 D6 2.93478 0.00002 0.00000 -0.02342 -0.02520 2.90957 D7 -0.62918 0.00108 0.00000 -0.03441 -0.03506 -0.66424 D8 -1.93795 -0.00021 0.00000 -0.06340 -0.06418 -2.00213 D9 -0.04131 0.00021 0.00000 -0.03608 -0.03647 -0.07778 D10 2.67792 0.00127 0.00000 -0.04706 -0.04633 2.63159 D11 -1.05755 -0.00004 0.00000 -0.00788 -0.00544 -1.06299 D12 0.59551 0.00106 0.00000 -0.02098 -0.02027 0.57524 D13 -2.94821 -0.00103 0.00000 -0.01256 -0.01127 -2.95948 D14 1.89178 0.00047 0.00000 -0.01779 -0.01637 1.87542 D15 -2.73835 0.00157 0.00000 -0.03088 -0.03120 -2.76954 D16 0.00112 -0.00052 0.00000 -0.02247 -0.02220 -0.02108 D17 -0.11341 -0.00027 0.00000 -0.07963 -0.07957 -0.19298 D18 2.57259 0.00007 0.00000 -0.04079 -0.03978 2.53280 D19 -1.94396 0.00178 0.00000 -0.14076 -0.13998 -2.08394 D20 -2.81972 0.00064 0.00000 -0.07127 -0.07242 -2.89214 D21 -0.13372 0.00098 0.00000 -0.03243 -0.03263 -0.16636 D22 1.63292 0.00269 0.00000 -0.13239 -0.13283 1.50009 D23 1.63141 0.00235 0.00000 -0.10749 -0.10813 1.52328 D24 -1.96578 0.00269 0.00000 -0.06865 -0.06834 -2.03413 D25 -0.19914 0.00440 0.00000 -0.16862 -0.16854 -0.36768 D26 -3.08746 0.00119 0.00000 0.15020 0.15023 -2.93724 D27 1.07260 0.00083 0.00000 0.14366 0.14388 1.21648 D28 -0.93965 0.00018 0.00000 0.17727 0.17753 -0.76211 D29 -1.05453 0.00015 0.00000 0.14080 0.14063 -0.91390 D30 3.10554 -0.00021 0.00000 0.13426 0.13428 -3.04337 D31 1.09329 -0.00086 0.00000 0.16787 0.16794 1.26122 D32 1.07340 0.00129 0.00000 0.15386 0.15349 1.22689 D33 -1.04972 0.00092 0.00000 0.14731 0.14715 -0.90258 D34 -3.06197 0.00027 0.00000 0.18093 0.18080 -2.88117 D35 -0.75728 0.00336 0.00000 0.20088 0.19988 -0.55740 D36 -2.91042 0.00144 0.00000 0.19880 0.19813 -2.71229 D37 1.39402 0.00056 0.00000 0.15929 0.15853 1.55255 D38 -2.89450 0.00208 0.00000 0.15520 0.15449 -2.74000 D39 1.23555 0.00017 0.00000 0.15312 0.15275 1.38829 D40 -0.74320 -0.00072 0.00000 0.11361 0.11315 -0.63005 D41 1.37638 0.00228 0.00000 0.14650 0.14675 1.52313 D42 -0.77676 0.00037 0.00000 0.14443 0.14500 -0.63176 D43 -2.75551 -0.00052 0.00000 0.10491 0.10540 -2.65011 Item Value Threshold Converged? Maximum Force 0.024084 0.000450 NO RMS Force 0.003988 0.000300 NO Maximum Displacement 0.286066 0.001800 NO RMS Displacement 0.084697 0.001200 NO Predicted change in Energy=-3.213422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243370 1.255270 -0.025720 2 6 0 -0.634697 2.597478 -0.050873 3 1 0 -1.006815 0.480736 0.141124 4 1 0 -1.704612 2.828756 0.081986 5 6 0 1.122754 3.112134 1.876325 6 1 0 1.642272 4.082031 1.857546 7 1 0 0.170273 3.086910 2.426617 8 6 0 1.828217 1.938305 1.710582 9 1 0 2.875469 1.955614 1.380420 10 1 0 1.511066 1.040237 2.260257 11 6 0 1.127750 0.882689 -0.024437 12 1 0 1.406536 -0.152445 0.214970 13 1 0 1.860746 1.442553 -0.622074 14 6 0 0.283611 3.588054 -0.002432 15 1 0 1.282097 3.477801 -0.457333 16 1 0 -0.007574 4.638147 0.148600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398318 0.000000 3 H 1.100267 2.157761 0.000000 4 H 2.150044 1.102660 2.450227 0.000000 5 C 2.988648 2.658496 3.803977 3.360648 0.000000 6 H 3.884960 3.321227 4.788850 3.990607 1.100432 7 H 3.088684 2.650563 3.660759 3.013160 1.100308 8 C 2.787966 3.098900 3.553183 3.990752 1.379501 9 H 3.492115 3.844718 4.333964 4.839984 2.157653 10 H 2.889633 3.517190 3.338187 4.276009 2.142649 11 C 1.420840 2.459150 2.178381 3.438136 2.929735 12 H 2.182151 3.435023 2.496124 4.310973 3.673978 13 H 2.194998 2.808444 3.119370 3.889606 3.094209 14 C 2.391680 1.351620 3.367674 2.129951 2.111963 15 H 2.730015 2.148087 3.818333 3.103636 2.367501 16 H 3.395563 2.144156 4.275816 2.481587 2.567370 6 7 8 9 10 6 H 0.000000 7 H 1.865714 0.000000 8 C 2.156788 2.140275 0.000000 9 H 2.504011 3.113269 1.098200 0.000000 10 H 3.071140 2.452401 1.099661 1.863766 0.000000 11 C 3.747317 3.432640 2.148318 2.485822 2.321978 12 H 4.548013 4.112561 2.604978 2.821339 2.369941 13 H 3.628097 3.854365 2.384976 2.302797 2.931206 14 C 2.355736 2.482795 2.835823 3.360784 3.621847 15 H 2.419397 3.115464 2.714433 2.869359 3.657791 16 H 2.439621 2.761762 3.619262 4.126172 4.439630 11 12 13 14 15 11 C 0.000000 12 H 1.098426 0.000000 13 H 1.099046 1.857679 0.000000 14 C 2.834088 3.911465 2.733951 0.000000 15 H 2.635494 3.694071 2.122312 1.102753 0.000000 16 H 3.927132 4.995387 3.781055 1.100134 1.837609 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 1.237460 -0.709951 -0.332769 2 6 0 1.286277 0.682774 -0.217750 3 1 0 1.810555 -1.198744 -1.134787 4 1 0 1.915623 1.240718 -0.930829 5 6 0 -1.365646 0.757251 -0.389084 6 1 0 -1.901291 1.516411 0.200587 7 1 0 -1.055569 1.063208 -1.399490 8 6 0 -1.539799 -0.585098 -0.123017 9 1 0 -2.065054 -0.913198 0.783901 10 1 0 -1.521176 -1.303305 -0.955534 11 6 0 0.328727 -1.485926 0.435900 12 1 0 0.158404 -2.538368 0.171521 13 1 0 0.108681 -1.219993 1.479337 14 6 0 0.417299 1.343133 0.579543 15 1 0 0.034750 0.900741 1.514429 16 1 0 0.329164 2.439432 0.553930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3830243 3.8364477 2.4581031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1725745505 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=883444. SCF Done: E(RAM1) = 0.116965110693 A.U. after 14 cycles Convg = 0.2961D-08 -V/T = 1.0055 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 0.039319294 -0.015182566 -0.002267075 2 6 -0.021084785 -0.028865628 0.000957224 3 1 0.000855794 0.000281316 0.000979099 4 1 -0.000921688 -0.000471360 -0.000497909 5 6 0.003833302 0.001472595 0.001328230 6 1 -0.000826383 0.000198460 -0.001065480 7 1 0.000170203 0.002058826 -0.000336241 8 6 -0.003684145 -0.004634984 0.001535263 9 1 -0.000189789 -0.000136979 -0.000169291 10 1 0.001272594 -0.001167808 0.000702212 11 6 -0.040837838 0.013854168 -0.001098869 12 1 -0.001007153 0.001091038 -0.000671106 13 1 -0.000600424 0.000850967 0.001670460 14 6 0.025245433 0.031014046 -0.000711667 15 1 0.000412553 -0.000238359 -0.000383775 16 1 -0.001956969 -0.000123731 0.000028926 ------------------------------------------------------------------- Cartesian Forces: Max 0.040837838 RMS 0.011726597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040653484 RMS 0.006014326 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 11 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10850 -0.01372 0.00482 0.00696 0.01404 Eigenvalues --- 0.01645 0.01794 0.02280 0.02506 0.02772 Eigenvalues --- 0.03244 0.03511 0.03535 0.04034 0.04477 Eigenvalues --- 0.04806 0.04976 0.05175 0.05434 0.06512 Eigenvalues --- 0.06857 0.07206 0.07860 0.09987 0.10820 Eigenvalues --- 0.11629 0.12383 0.12870 0.38470 0.38632 Eigenvalues --- 0.38652 0.38753 0.39151 0.40101 0.40565 Eigenvalues --- 0.41194 0.41493 0.42208 0.46495 0.49210 Eigenvalues --- 0.57516 0.78252 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D15 D7 1 0.65922 0.53259 0.19304 -0.15189 0.15157 R8 R3 D20 D10 D12 1 -0.13777 -0.13674 -0.13288 0.12726 -0.12409 RFO step: Lambda0=1.599418505D-04 Lambda=-1.49410355D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.05707101 RMS(Int)= 0.00238714 Iteration 2 RMS(Cart)= 0.00256974 RMS(Int)= 0.00071546 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00071546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64244 -0.00042 0.00000 0.00046 0.00087 2.64331 R2 2.07920 -0.00064 0.00000 0.00332 0.00332 2.08253 R3 2.68500 -0.04065 0.00000 -0.11489 -0.11443 2.57057 R4 2.08373 0.00074 0.00000 -0.00654 -0.00654 2.07718 R5 2.55419 0.03404 0.00000 0.10850 0.10845 2.66264 R6 2.07952 -0.00020 0.00000 -0.00485 -0.00485 2.07467 R7 2.07928 -0.00036 0.00000 0.00461 0.00461 2.08389 R8 2.60688 0.00128 0.00000 0.01072 0.01028 2.61716 R9 3.99103 0.00064 0.00000 -0.13525 -0.13564 3.85539 R10 2.07530 -0.00013 0.00000 -0.01157 -0.01157 2.06373 R11 2.07806 0.00094 0.00000 0.00363 0.00363 2.08169 R12 4.05973 0.00169 0.00000 -0.01010 -0.00998 4.04976 R13 2.07572 -0.00143 0.00000 -0.00324 -0.00324 2.07249 R14 2.07690 -0.00088 0.00000 0.00243 0.00243 2.07933 R15 2.08390 0.00056 0.00000 0.00541 0.00541 2.08931 R16 2.07895 0.00040 0.00000 -0.00636 -0.00636 2.07260 A1 2.07630 -0.00053 0.00000 -0.01516 -0.01531 2.06099 A2 2.11974 0.00209 0.00000 0.01637 0.01659 2.13633 A3 2.07700 -0.00154 0.00000 -0.00317 -0.00334 2.07366 A4 2.06089 0.00105 0.00000 0.01944 0.01948 2.08037 A5 2.10911 -0.00312 0.00000 -0.02739 -0.02773 2.08138 A6 2.09578 0.00222 0.00000 0.00481 0.00493 2.10071 A7 2.02352 -0.00093 0.00000 -0.00465 -0.00499 2.01853 A8 2.10191 0.00320 0.00000 0.04668 0.04678 2.14869 A9 1.54458 -0.00216 0.00000 -0.01485 -0.01375 1.53083 A10 2.07518 -0.00152 0.00000 -0.05964 -0.05969 2.01549 A11 1.67712 0.00352 0.00000 0.07044 0.07151 1.74862 A12 1.86299 -0.00297 0.00000 -0.00949 -0.01091 1.85208 A13 2.10642 -0.00249 0.00000 0.03694 0.03687 2.14329 A14 2.07987 0.00307 0.00000 -0.03596 -0.03930 2.04057 A15 1.92666 -0.00084 0.00000 -0.01786 -0.02027 1.90639 A16 2.02437 -0.00050 0.00000 0.02789 0.02844 2.05281 A17 1.64674 0.00260 0.00000 0.04557 0.04569 1.69243 A18 1.47904 -0.00184 0.00000 -0.10374 -0.10591 1.37313 A19 1.75842 0.00774 0.00000 0.02704 0.02687 1.78529 A20 2.08545 -0.00383 0.00000 0.02563 0.02559 2.11104 A21 2.10543 0.00216 0.00000 -0.01000 -0.00979 2.09565 A22 1.77652 -0.00261 0.00000 -0.01635 -0.01676 1.75977 A23 1.54219 -0.00345 0.00000 -0.05399 -0.05406 1.48813 A24 2.01452 0.00098 0.00000 -0.00006 -0.00106 2.01345 A25 1.70791 -0.00439 0.00000 -0.00906 -0.01020 1.69770 A26 2.12600 -0.00282 0.00000 -0.06499 -0.06558 2.06042 A27 2.12309 0.00267 0.00000 0.04513 0.04453 2.16761 A28 1.55547 0.00243 0.00000 0.03844 0.03864 1.59411 A29 1.77025 0.00142 0.00000 0.04301 0.04272 1.81297 A30 1.97330 0.00036 0.00000 -0.00878 -0.01056 1.96273 D1 -0.01741 -0.00069 0.00000 -0.01025 -0.01008 -0.02749 D2 2.92495 0.00045 0.00000 -0.02729 -0.02732 2.89763 D3 -3.00483 -0.00068 0.00000 0.00492 0.00509 -2.99974 D4 -0.06246 0.00047 0.00000 -0.01212 -0.01215 -0.07461 D5 0.98523 0.00083 0.00000 -0.03509 -0.03535 0.94987 D6 2.90957 0.00129 0.00000 -0.02630 -0.02616 2.88341 D7 -0.66424 -0.00030 0.00000 0.01485 0.01483 -0.64941 D8 -2.00213 0.00076 0.00000 -0.01888 -0.01906 -2.02119 D9 -0.07778 0.00122 0.00000 -0.01009 -0.00987 -0.08765 D10 2.63159 -0.00038 0.00000 0.03106 0.03112 2.66271 D11 -1.06299 -0.00121 0.00000 -0.00767 -0.00701 -1.07000 D12 0.57524 -0.00159 0.00000 0.02066 0.02033 0.59556 D13 -2.95948 -0.00084 0.00000 -0.07008 -0.07001 -3.02950 D14 1.87542 -0.00019 0.00000 -0.02350 -0.02287 1.85255 D15 -2.76954 -0.00057 0.00000 0.00483 0.00447 -2.76507 D16 -0.02108 0.00018 0.00000 -0.08591 -0.08587 -0.10695 D17 -0.19298 0.00029 0.00000 -0.03523 -0.03500 -0.22798 D18 2.53280 0.00043 0.00000 0.04983 0.04974 2.58254 D19 -2.08394 -0.00101 0.00000 -0.10297 -0.10212 -2.18605 D20 -2.89214 -0.00136 0.00000 0.01095 0.01048 -2.88166 D21 -0.16636 -0.00122 0.00000 0.09600 0.09522 -0.07113 D22 1.50009 -0.00265 0.00000 -0.05680 -0.05664 1.44346 D23 1.52328 -0.00300 0.00000 -0.04124 -0.04123 1.48205 D24 -2.03413 -0.00286 0.00000 0.04382 0.04352 -1.99061 D25 -0.36768 -0.00429 0.00000 -0.10898 -0.10834 -0.47602 D26 -2.93724 -0.00271 0.00000 0.11144 0.11118 -2.82605 D27 1.21648 0.00007 0.00000 0.17192 0.17237 1.38886 D28 -0.76211 -0.00092 0.00000 0.16965 0.16939 -0.59272 D29 -0.91390 -0.00379 0.00000 0.10679 0.10649 -0.80741 D30 -3.04337 -0.00102 0.00000 0.16727 0.16768 -2.87568 D31 1.26122 -0.00201 0.00000 0.16500 0.16470 1.42592 D32 1.22689 -0.00490 0.00000 0.06861 0.06806 1.29495 D33 -0.90258 -0.00212 0.00000 0.12910 0.12925 -0.77332 D34 -2.88117 -0.00312 0.00000 0.12683 0.12627 -2.75490 D35 -0.55740 -0.00451 0.00000 0.07700 0.07626 -0.48115 D36 -2.71229 -0.00231 0.00000 0.04500 0.04454 -2.66775 D37 1.55255 -0.00239 0.00000 0.05794 0.05671 1.60926 D38 -2.74000 -0.00273 0.00000 0.01868 0.01850 -2.72150 D39 1.38829 -0.00053 0.00000 -0.01332 -0.01321 1.37508 D40 -0.63005 -0.00061 0.00000 -0.00038 -0.00104 -0.63109 D41 1.52313 -0.00199 0.00000 -0.00221 -0.00103 1.52210 D42 -0.63176 0.00021 0.00000 -0.03420 -0.03274 -0.66450 D43 -2.65011 0.00013 0.00000 -0.02127 -0.02057 -2.67068 Item Value Threshold Converged? Maximum Force 0.040653 0.000450 NO RMS Force 0.006014 0.000300 NO Maximum Displacement 0.215124 0.001800 NO RMS Displacement 0.057283 0.001200 NO Predicted change in Energy=-7.582544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227784 1.246079 -0.010344 2 6 0 -0.635300 2.583902 -0.037718 3 1 0 -0.992832 0.474311 0.172783 4 1 0 -1.699744 2.823030 0.096484 5 6 0 1.094866 3.115264 1.859519 6 1 0 1.528433 4.123128 1.898810 7 1 0 0.159649 2.975422 2.426846 8 6 0 1.853552 1.972162 1.670383 9 1 0 2.894966 2.000775 1.342855 10 1 0 1.496233 1.050421 2.156385 11 6 0 1.083246 0.883360 -0.007042 12 1 0 1.385270 -0.138096 0.254081 13 1 0 1.814881 1.454711 -0.597804 14 6 0 0.337106 3.601405 0.028721 15 1 0 1.315070 3.418298 -0.453400 16 1 0 0.106111 4.670097 0.114999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398781 0.000000 3 H 1.102026 2.150004 0.000000 4 H 2.159827 1.099197 2.453982 0.000000 5 C 2.956289 2.622085 3.765395 3.317159 0.000000 6 H 3.873833 3.286503 4.759182 3.919153 1.097868 7 H 3.013408 2.619029 3.558732 2.985156 1.102746 8 C 2.772002 3.079970 3.547995 3.978322 1.384940 9 H 3.486012 3.835204 4.337526 4.831242 2.179309 10 H 2.775830 3.421854 3.234505 4.195188 2.124336 11 C 1.360285 2.417888 2.123619 3.393828 2.909567 12 H 2.141916 3.402517 2.457035 4.279067 3.639522 13 H 2.135677 2.755386 3.072172 3.834960 3.051933 14 C 2.422434 1.409007 3.401207 2.181563 2.040186 15 H 2.700968 2.161701 3.792832 3.121830 2.343057 16 H 3.442542 2.219284 4.337700 2.583237 2.537418 6 7 8 9 10 6 H 0.000000 7 H 1.862692 0.000000 8 C 2.187358 2.109046 0.000000 9 H 2.584740 3.099505 1.092079 0.000000 10 H 3.083653 2.359075 1.101582 1.876555 0.000000 11 C 3.785044 3.339695 2.143038 2.520548 2.208820 12 H 4.569864 3.989617 2.584258 2.835379 2.245806 13 H 3.665458 3.768404 2.326784 2.287122 2.801883 14 C 2.277870 2.484825 2.765699 3.291141 3.518246 15 H 2.464793 3.134798 2.625209 2.780643 3.528547 16 H 2.346094 2.866955 3.570941 4.051002 4.381980 11 12 13 14 15 11 C 0.000000 12 H 1.096712 0.000000 13 H 1.100332 1.856693 0.000000 14 C 2.818824 3.890154 2.680419 0.000000 15 H 2.584354 3.626761 2.031338 1.105614 0.000000 16 H 3.912679 4.977380 3.710349 1.096770 1.830754 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 1.368064 -0.407890 -0.304513 2 6 0 1.087776 0.959492 -0.213453 3 1 0 2.049613 -0.745833 -1.101851 4 1 0 1.570708 1.653749 -0.915606 5 6 0 -1.468299 0.416184 -0.429385 6 1 0 -2.185141 1.093164 0.053471 7 1 0 -1.194062 0.672000 -1.466399 8 6 0 -1.347682 -0.922133 -0.094096 9 1 0 -1.800172 -1.350433 0.802814 10 1 0 -1.059619 -1.614397 -0.901112 11 6 0 0.690799 -1.340494 0.417940 12 1 0 0.752756 -2.405455 0.163391 13 1 0 0.381176 -1.119945 1.450521 14 6 0 0.009805 1.389702 0.585420 15 1 0 -0.213372 0.821607 1.507289 16 1 0 -0.344665 2.426378 0.636007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4415331 3.9151166 2.5076912 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.8183678996 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=883444. SCF Done: E(RAM1) = 0.119275478388 A.U. after 15 cycles Convg = 0.4278D-08 -V/T = 1.0056 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 -0.030966962 0.009530554 0.001170794 2 6 0.015205223 0.013300965 0.002839183 3 1 -0.002399816 -0.000009446 0.000191025 4 1 0.000436619 0.000704422 -0.001399953 5 6 -0.001160826 0.003784045 -0.004188919 6 1 0.003881676 -0.000182142 0.002323526 7 1 -0.001647547 0.005126982 -0.000668442 8 6 -0.010170029 -0.008453126 0.001276327 9 1 0.001541868 0.000753448 -0.000481531 10 1 0.007215398 -0.000557219 0.007092760 11 6 0.029888428 -0.000308165 -0.004111421 12 1 0.000314537 -0.002188690 -0.001807561 13 1 0.002909020 -0.001598477 -0.001760529 14 6 -0.007708144 -0.019821405 -0.000952289 15 1 -0.000575014 0.002123824 -0.001254911 16 1 -0.006764429 -0.002205572 0.001731941 ------------------------------------------------------------------- Cartesian Forces: Max 0.030966962 RMS 0.008275393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030597564 RMS 0.004586946 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10899 -0.00289 0.00229 0.00827 0.01149 Eigenvalues --- 0.01541 0.01780 0.02273 0.02668 0.02735 Eigenvalues --- 0.03260 0.03505 0.03587 0.04020 0.04648 Eigenvalues --- 0.04801 0.04988 0.05267 0.05506 0.06759 Eigenvalues --- 0.06882 0.07355 0.07841 0.09793 0.10807 Eigenvalues --- 0.11608 0.12354 0.12946 0.38579 0.38635 Eigenvalues --- 0.38690 0.38755 0.40004 0.40245 0.40578 Eigenvalues --- 0.41221 0.41638 0.42213 0.49297 0.52219 Eigenvalues --- 0.57652 0.78017 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D15 1 0.65172 0.54431 0.19374 0.14921 -0.14841 R8 R3 D20 D10 D12 1 -0.13899 -0.13755 -0.12844 0.12298 -0.12221 RFO step: Lambda0=1.415836683D-04 Lambda=-9.45033028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.05937796 RMS(Int)= 0.00288980 Iteration 2 RMS(Cart)= 0.00281664 RMS(Int)= 0.00101011 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00101009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64331 -0.00402 0.00000 -0.00116 -0.00067 2.64265 R2 2.08253 0.00170 0.00000 0.00112 0.00112 2.08364 R3 2.57057 0.03060 0.00000 -0.00217 -0.00217 2.56840 R4 2.07718 -0.00044 0.00000 0.00377 0.00377 2.08096 R5 2.66264 -0.02096 0.00000 -0.02130 -0.02079 2.64185 R6 2.07467 0.00145 0.00000 -0.00074 -0.00074 2.07393 R7 2.08389 0.00040 0.00000 -0.00463 -0.00463 2.07926 R8 2.61716 0.00570 0.00000 -0.00570 -0.00609 2.61106 R9 3.85539 -0.00059 0.00000 0.15572 0.15555 4.01094 R10 2.06373 0.00163 0.00000 0.01169 0.01169 2.07542 R11 2.08169 0.00126 0.00000 -0.00372 -0.00372 2.07797 R12 4.04976 0.00278 0.00000 -0.08443 -0.08468 3.96508 R13 2.07249 0.00169 0.00000 0.00196 0.00196 2.07444 R14 2.07933 0.00205 0.00000 0.00267 0.00267 2.08200 R15 2.08931 -0.00031 0.00000 -0.00882 -0.00882 2.08049 R16 2.07260 -0.00059 0.00000 0.00123 0.00123 2.07382 A1 2.06099 0.00014 0.00000 -0.00477 -0.00479 2.05620 A2 2.13633 -0.00346 0.00000 0.00541 0.00533 2.14165 A3 2.07366 0.00336 0.00000 -0.00217 -0.00209 2.07158 A4 2.08037 -0.00043 0.00000 -0.01372 -0.01389 2.06648 A5 2.08138 0.00244 0.00000 0.02799 0.02847 2.10985 A6 2.10071 -0.00173 0.00000 -0.01505 -0.01537 2.08534 A7 2.01853 -0.00086 0.00000 0.00338 0.00215 2.02068 A8 2.14869 -0.00286 0.00000 -0.01414 -0.01489 2.13380 A9 1.53083 0.00268 0.00000 0.01296 0.01401 1.54484 A10 2.01549 0.00319 0.00000 0.04343 0.04286 2.05835 A11 1.74862 -0.00457 0.00000 -0.10918 -0.10881 1.63981 A12 1.85208 0.00229 0.00000 0.01819 0.01789 1.86997 A13 2.14329 -0.00068 0.00000 -0.04413 -0.04434 2.09895 A14 2.04057 0.00113 0.00000 0.04238 0.03648 2.07705 A15 1.90639 -0.00214 0.00000 0.02510 0.02219 1.92859 A16 2.05281 -0.00147 0.00000 -0.02900 -0.02813 2.02467 A17 1.69243 -0.00118 0.00000 -0.05980 -0.06034 1.63209 A18 1.37313 0.00711 0.00000 0.14801 0.14516 1.51829 A19 1.78529 -0.00406 0.00000 -0.00581 -0.00540 1.77989 A20 2.11104 0.00048 0.00000 -0.00024 -0.00013 2.11091 A21 2.09565 0.00068 0.00000 -0.00751 -0.00793 2.08772 A22 1.75977 0.00217 0.00000 0.02512 0.02507 1.78483 A23 1.48813 0.00277 0.00000 0.01335 0.01305 1.50118 A24 2.01345 -0.00141 0.00000 -0.00460 -0.00495 2.00851 A25 1.69770 0.00396 0.00000 -0.02018 -0.02142 1.67629 A26 2.06042 0.00165 0.00000 0.04192 0.04093 2.10136 A27 2.16761 -0.00478 0.00000 -0.04113 -0.04233 2.12529 A28 1.59411 0.00039 0.00000 -0.04048 -0.03926 1.55486 A29 1.81297 -0.00127 0.00000 -0.01610 -0.01705 1.79592 A30 1.96273 0.00190 0.00000 0.03676 0.03569 1.99842 D1 -0.02749 0.00022 0.00000 -0.01835 -0.01857 -0.04606 D2 2.89763 0.00145 0.00000 -0.02430 -0.02465 2.87298 D3 -2.99974 -0.00042 0.00000 -0.00752 -0.00793 -3.00766 D4 -0.07461 0.00080 0.00000 -0.01346 -0.01401 -0.08862 D5 0.94987 0.00128 0.00000 0.05588 0.05569 1.00556 D6 2.88341 0.00129 0.00000 0.08305 0.08318 2.96659 D7 -0.64941 0.00023 0.00000 0.04531 0.04533 -0.60408 D8 -2.02119 0.00094 0.00000 0.06702 0.06666 -1.95453 D9 -0.08765 0.00095 0.00000 0.09420 0.09415 0.00650 D10 2.66271 -0.00011 0.00000 0.05645 0.05630 2.71901 D11 -1.07000 -0.00173 0.00000 0.05023 0.05082 -1.01918 D12 0.59556 0.00119 0.00000 0.00023 -0.00040 0.59517 D13 -3.02950 -0.00122 0.00000 0.10380 0.10363 -2.92587 D14 1.85255 -0.00031 0.00000 0.04446 0.04494 1.89749 D15 -2.76507 0.00260 0.00000 -0.00553 -0.00628 -2.77135 D16 -0.10695 0.00019 0.00000 0.09804 0.09775 -0.00920 D17 -0.22798 -0.00113 0.00000 -0.03293 -0.03275 -0.26073 D18 2.58254 -0.00492 0.00000 -0.14348 -0.14366 2.43889 D19 -2.18605 0.00269 0.00000 0.05503 0.05627 -2.12978 D20 -2.88166 0.00016 0.00000 -0.10922 -0.10964 -2.99130 D21 -0.07113 -0.00363 0.00000 -0.21977 -0.22055 -0.29168 D22 1.44346 0.00397 0.00000 -0.02126 -0.02062 1.42284 D23 1.48205 0.00274 0.00000 -0.00938 -0.00872 1.47333 D24 -1.99061 -0.00106 0.00000 -0.11993 -0.11962 -2.11023 D25 -0.47602 0.00655 0.00000 0.07857 0.08031 -0.39571 D26 -2.82605 0.00068 0.00000 -0.10255 -0.10234 -2.92839 D27 1.38886 -0.00143 0.00000 -0.13668 -0.13681 1.25204 D28 -0.59272 -0.00334 0.00000 -0.16140 -0.16152 -0.75424 D29 -0.80741 0.00010 0.00000 -0.10136 -0.10098 -0.90838 D30 -2.87568 -0.00202 0.00000 -0.13549 -0.13545 -3.01114 D31 1.42592 -0.00393 0.00000 -0.16021 -0.16016 1.26577 D32 1.29495 0.00249 0.00000 -0.09451 -0.09418 1.20077 D33 -0.77332 0.00037 0.00000 -0.12864 -0.12866 -0.90198 D34 -2.75490 -0.00154 0.00000 -0.15336 -0.15336 -2.90826 D35 -0.48115 -0.00175 0.00000 -0.06820 -0.06897 -0.55012 D36 -2.66775 -0.00157 0.00000 -0.07579 -0.07692 -2.74467 D37 1.60926 -0.00061 0.00000 -0.07334 -0.07461 1.53465 D38 -2.72150 0.00059 0.00000 0.00382 0.00383 -2.71768 D39 1.37508 0.00077 0.00000 -0.00376 -0.00412 1.37096 D40 -0.63109 0.00173 0.00000 -0.00132 -0.00181 -0.63291 D41 1.52210 0.00165 0.00000 0.01843 0.02073 1.54283 D42 -0.66450 0.00183 0.00000 0.01084 0.01279 -0.65171 D43 -2.67068 0.00279 0.00000 0.01329 0.01509 -2.65558 Item Value Threshold Converged? Maximum Force 0.030598 0.000450 NO RMS Force 0.004587 0.000300 NO Maximum Displacement 0.228326 0.001800 NO RMS Displacement 0.059368 0.001200 NO Predicted change in Energy=-6.092289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211651 1.251499 -0.007021 2 6 0 -0.626976 2.585469 -0.067302 3 1 0 -0.974316 0.484405 0.206690 4 1 0 -1.698640 2.806477 0.056468 5 6 0 1.127793 3.096657 1.867584 6 1 0 1.631873 4.071261 1.889964 7 1 0 0.149973 3.052060 2.370108 8 6 0 1.818203 1.913239 1.688720 9 1 0 2.853427 1.926389 1.322215 10 1 0 1.526263 1.031422 2.277210 11 6 0 1.098483 0.890009 0.004211 12 1 0 1.396657 -0.145187 0.215193 13 1 0 1.830762 1.478925 -0.570930 14 6 0 0.301469 3.629268 -0.013509 15 1 0 1.298657 3.511699 -0.465040 16 1 0 -0.008254 4.670675 0.140997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398428 0.000000 3 H 1.102617 2.147135 0.000000 4 H 2.152469 1.101194 2.437055 0.000000 5 C 2.951756 2.661637 3.741830 3.369431 0.000000 6 H 3.866289 3.337794 4.742486 4.006707 1.097475 7 H 3.003920 2.600448 3.540799 2.971635 1.100295 8 C 2.726489 3.084543 3.469314 3.978732 1.381715 9 H 3.408379 3.805042 4.239732 4.806036 2.155172 10 H 2.878627 3.542349 3.292291 4.299130 2.142841 11 C 1.359137 2.420104 2.121794 3.391088 2.888306 12 H 2.141674 3.410480 2.453155 4.279998 3.648594 13 H 2.131001 2.741998 3.076073 3.822656 3.009580 14 C 2.432513 1.398006 3.400924 2.163867 2.122498 15 H 2.756686 2.173513 3.844755 3.122995 2.375414 16 H 3.428417 2.185016 4.296796 2.517893 2.597930 6 7 8 9 10 6 H 0.000000 7 H 1.861541 0.000000 8 C 2.175380 2.131711 0.000000 9 H 2.532786 3.110285 1.098265 0.000000 10 H 3.066224 2.446586 1.099614 1.863959 0.000000 11 C 3.736433 3.342395 2.098229 2.427148 2.317222 12 H 4.542974 4.052193 2.566339 2.763893 2.377629 13 H 3.579911 3.734904 2.301044 2.197741 2.899117 14 C 2.364010 2.457184 2.853563 3.346108 3.673734 15 H 2.443397 3.093349 2.731975 2.850403 3.704527 16 H 2.471477 2.759328 3.651691 4.137100 4.490246 11 12 13 14 15 11 C 0.000000 12 H 1.097749 0.000000 13 H 1.101745 1.855849 0.000000 14 C 2.852908 3.936782 2.696929 0.000000 15 H 2.670866 3.720906 2.103929 1.100948 0.000000 16 H 3.941702 5.017152 3.751811 1.097420 1.848925 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 1.114677 -0.858922 -0.310452 2 6 0 1.360769 0.515045 -0.225282 3 1 0 1.594257 -1.417541 -1.131253 4 1 0 2.053923 0.968946 -0.950638 5 6 0 -1.269818 0.878342 -0.405105 6 1 0 -1.731756 1.721108 0.124811 7 1 0 -0.879130 1.100848 -1.409348 8 6 0 -1.570941 -0.436186 -0.104313 9 1 0 -2.092646 -0.684718 0.829627 10 1 0 -1.681422 -1.159218 -0.925392 11 6 0 0.165542 -1.482687 0.436082 12 1 0 -0.117374 -2.523941 0.234093 13 1 0 -0.036353 -1.134448 1.461660 14 6 0 0.558662 1.339884 0.568876 15 1 0 0.131883 0.962168 1.510829 16 1 0 0.605275 2.433940 0.496773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744713 3.9163788 2.4823622 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.5391615763 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=883444. SCF Done: E(RAM1) = 0.115977671719 A.U. after 15 cycles Convg = 0.6053D-08 -V/T = 1.0054 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 -0.028819589 0.005468392 0.000088157 2 6 0.010673071 0.013859636 0.004025070 3 1 -0.002427455 -0.000021662 -0.000917000 4 1 0.000261602 0.000369227 -0.000897833 5 6 -0.003383349 0.001794311 -0.002606947 6 1 0.001189975 -0.000001732 -0.002011858 7 1 0.000632748 0.002633959 0.003046839 8 6 -0.000023569 -0.001505969 0.004202800 9 1 0.001846411 0.000371032 0.002425381 10 1 0.000530899 -0.001575685 0.000192712 11 6 0.027191187 -0.001494691 -0.004900559 12 1 0.000481122 -0.000819413 0.000350406 13 1 0.002523668 -0.001683167 -0.002537183 14 6 -0.007827509 -0.016564715 0.000494930 15 1 -0.000265293 0.000669178 -0.000692527 16 1 -0.002583921 -0.001498702 -0.000262387 ------------------------------------------------------------------- Cartesian Forces: Max 0.028819589 RMS 0.007062680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028602912 RMS 0.003917388 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11020 -0.00296 0.00483 0.00850 0.01410 Eigenvalues --- 0.01529 0.01957 0.02426 0.02701 0.02786 Eigenvalues --- 0.03270 0.03537 0.03636 0.04073 0.04623 Eigenvalues --- 0.04784 0.04998 0.05279 0.05444 0.06720 Eigenvalues --- 0.06841 0.07451 0.07857 0.10119 0.11051 Eigenvalues --- 0.11758 0.12402 0.13092 0.38582 0.38660 Eigenvalues --- 0.38704 0.38757 0.40083 0.40398 0.40608 Eigenvalues --- 0.41253 0.41706 0.42221 0.49655 0.55789 Eigenvalues --- 0.58365 0.78574 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D15 D7 1 0.63874 0.55157 0.20281 -0.14789 0.14679 R8 R3 D20 D10 D24 1 -0.14434 -0.13853 -0.13008 0.11872 0.11582 RFO step: Lambda0=2.056704864D-05 Lambda=-6.72776993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11418032 RMS(Int)= 0.00938961 Iteration 2 RMS(Cart)= 0.01107979 RMS(Int)= 0.00205917 Iteration 3 RMS(Cart)= 0.00009255 RMS(Int)= 0.00205722 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00205722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64265 -0.00171 0.00000 -0.00888 -0.00784 2.63481 R2 2.08364 0.00152 0.00000 -0.00177 -0.00177 2.08187 R3 2.56840 0.02860 0.00000 0.02909 0.03030 2.59869 R4 2.08096 -0.00028 0.00000 -0.00120 -0.00120 2.07975 R5 2.64185 -0.01667 0.00000 -0.00423 -0.00450 2.63735 R6 2.07393 0.00050 0.00000 0.00947 0.00947 2.08340 R7 2.07926 0.00072 0.00000 -0.00484 -0.00484 2.07441 R8 2.61106 0.00377 0.00000 0.01360 0.01247 2.62353 R9 4.01094 -0.00034 0.00000 -0.05899 -0.05850 3.95244 R10 2.07542 0.00094 0.00000 0.00709 0.00709 2.08251 R11 2.07797 0.00123 0.00000 -0.00334 -0.00334 2.07463 R12 3.96508 0.00399 0.00000 0.08159 0.08056 4.04564 R13 2.07444 0.00097 0.00000 0.00634 0.00634 2.08078 R14 2.08200 0.00210 0.00000 -0.00820 -0.00820 2.07379 R15 2.08049 -0.00003 0.00000 -0.00108 -0.00108 2.07941 R16 2.07382 -0.00073 0.00000 0.00273 0.00273 2.07655 A1 2.05620 0.00034 0.00000 0.01604 0.01713 2.07332 A2 2.14165 -0.00434 0.00000 -0.01242 -0.01561 2.12605 A3 2.07158 0.00398 0.00000 0.00118 0.00278 2.07436 A4 2.06648 -0.00038 0.00000 0.01565 0.01654 2.08302 A5 2.10985 0.00176 0.00000 -0.01510 -0.02054 2.08930 A6 2.08534 -0.00114 0.00000 0.01744 0.01811 2.10345 A7 2.02068 -0.00037 0.00000 -0.00379 -0.00457 2.01611 A8 2.13380 -0.00246 0.00000 -0.06127 -0.05986 2.07394 A9 1.54484 0.00126 0.00000 0.02003 0.02299 1.56783 A10 2.05835 0.00249 0.00000 0.04746 0.04666 2.10500 A11 1.63981 -0.00214 0.00000 0.01409 0.01648 1.65630 A12 1.86997 0.00148 0.00000 0.00801 0.00060 1.87057 A13 2.09895 0.00008 0.00000 -0.04230 -0.04085 2.05809 A14 2.07705 0.00029 0.00000 0.04864 0.04727 2.12432 A15 1.92859 -0.00194 0.00000 0.02815 0.01795 1.94654 A16 2.02467 -0.00062 0.00000 -0.02759 -0.02783 1.99684 A17 1.63209 -0.00038 0.00000 -0.02425 -0.02025 1.61184 A18 1.51829 0.00300 0.00000 0.04532 0.04669 1.56498 A19 1.77989 -0.00257 0.00000 -0.02135 -0.02633 1.75356 A20 2.11091 0.00037 0.00000 -0.06092 -0.06090 2.05001 A21 2.08772 0.00076 0.00000 0.05522 0.05539 2.14311 A22 1.78483 0.00061 0.00000 -0.01629 -0.01536 1.76947 A23 1.50118 0.00230 0.00000 0.05825 0.05756 1.55874 A24 2.00851 -0.00119 0.00000 0.00380 0.00399 2.01249 A25 1.67629 0.00420 0.00000 0.02506 0.01998 1.69627 A26 2.10136 0.00176 0.00000 0.01256 0.01117 2.11252 A27 2.12529 -0.00352 0.00000 -0.02500 -0.02295 2.10234 A28 1.55486 -0.00068 0.00000 0.01108 0.01247 1.56733 A29 1.79592 -0.00110 0.00000 -0.02319 -0.02106 1.77486 A30 1.99842 0.00094 0.00000 0.00856 0.00834 2.00676 D1 -0.04606 -0.00004 0.00000 0.12991 0.12895 0.08289 D2 2.87298 0.00102 0.00000 0.22393 0.22162 3.09460 D3 -3.00766 -0.00037 0.00000 0.09851 0.09805 -2.90962 D4 -0.08862 0.00069 0.00000 0.19253 0.19072 0.10210 D5 1.00556 0.00045 0.00000 -0.06783 -0.07172 0.93384 D6 2.96659 -0.00050 0.00000 -0.13305 -0.13386 2.83273 D7 -0.60408 -0.00094 0.00000 -0.13683 -0.13755 -0.74163 D8 -1.95453 0.00049 0.00000 -0.10093 -0.10405 -2.05858 D9 0.00650 -0.00046 0.00000 -0.16615 -0.16619 -0.15969 D10 2.71901 -0.00090 0.00000 -0.16994 -0.16988 2.54913 D11 -1.01918 -0.00123 0.00000 -0.15362 -0.15264 -1.17182 D12 0.59517 0.00069 0.00000 -0.12421 -0.12431 0.47086 D13 -2.92587 -0.00165 0.00000 -0.13445 -0.13312 -3.05899 D14 1.89749 -0.00006 0.00000 -0.05888 -0.05914 1.83834 D15 -2.77135 0.00186 0.00000 -0.02948 -0.03081 -2.80216 D16 -0.00920 -0.00048 0.00000 -0.03972 -0.03962 -0.04882 D17 -0.26073 0.00108 0.00000 0.17833 0.17811 -0.08262 D18 2.43889 0.00030 0.00000 0.11794 0.11946 2.55834 D19 -2.12978 0.00293 0.00000 0.21334 0.21442 -1.91536 D20 -2.99130 0.00209 0.00000 0.22709 0.22523 -2.76607 D21 -0.29168 0.00131 0.00000 0.16671 0.16657 -0.12511 D22 1.42284 0.00394 0.00000 0.26210 0.26153 1.68437 D23 1.47333 0.00265 0.00000 0.18344 0.18220 1.65553 D24 -2.11023 0.00187 0.00000 0.12306 0.12354 -1.98669 D25 -0.39571 0.00450 0.00000 0.21845 0.21850 -0.17721 D26 -2.92839 0.00141 0.00000 -0.17259 -0.17360 -3.10199 D27 1.25204 -0.00047 0.00000 -0.18759 -0.18763 1.06441 D28 -0.75424 -0.00118 0.00000 -0.19706 -0.19721 -0.95145 D29 -0.90838 0.00110 0.00000 -0.17504 -0.17602 -1.08440 D30 -3.01114 -0.00077 0.00000 -0.19004 -0.19006 3.08199 D31 1.26577 -0.00148 0.00000 -0.19951 -0.19963 1.06613 D32 1.20077 0.00332 0.00000 -0.11604 -0.11834 1.08244 D33 -0.90198 0.00145 0.00000 -0.13104 -0.13238 -1.03435 D34 -2.90826 0.00074 0.00000 -0.14051 -0.14195 -3.05021 D35 -0.55012 -0.00079 0.00000 -0.19315 -0.19253 -0.74265 D36 -2.74467 -0.00037 0.00000 -0.11003 -0.11038 -2.85505 D37 1.53465 0.00036 0.00000 -0.12560 -0.12585 1.40880 D38 -2.71768 -0.00006 0.00000 -0.14317 -0.14259 -2.86027 D39 1.37096 0.00036 0.00000 -0.06005 -0.06045 1.31052 D40 -0.63291 0.00109 0.00000 -0.07563 -0.07592 -0.70883 D41 1.54283 0.00042 0.00000 -0.11815 -0.11689 1.42595 D42 -0.65171 0.00084 0.00000 -0.03503 -0.03474 -0.68645 D43 -2.65558 0.00157 0.00000 -0.05060 -0.05021 -2.70580 Item Value Threshold Converged? Maximum Force 0.028603 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 0.484839 0.001800 NO RMS Displacement 0.117337 0.001200 NO Predicted change in Energy=-6.875379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200544 1.229166 -0.078394 2 6 0 -0.652705 2.544578 0.017839 3 1 0 -0.935964 0.410353 -0.029360 4 1 0 -1.717780 2.735505 0.218808 5 6 0 1.162759 3.162701 1.854936 6 1 0 1.804625 4.052611 1.747476 7 1 0 0.246496 3.308626 2.441611 8 6 0 1.739113 1.904433 1.745417 9 1 0 2.806026 1.847294 1.475470 10 1 0 1.371800 1.048795 2.326997 11 6 0 1.139240 0.919855 -0.058481 12 1 0 1.416321 -0.123038 0.160670 13 1 0 1.891211 1.499239 -0.609070 14 6 0 0.267188 3.594130 0.014728 15 1 0 1.244276 3.490736 -0.480692 16 1 0 -0.068340 4.629285 0.167603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394281 0.000000 3 H 1.101681 2.153457 0.000000 4 H 2.158562 1.100557 2.465594 0.000000 5 C 3.055310 2.655732 3.940892 3.340197 0.000000 6 H 3.914888 3.362184 4.892241 4.059425 1.102488 7 H 3.297639 2.695738 3.987969 3.021208 1.097733 8 C 2.746733 3.019123 3.540925 3.869280 1.388314 9 H 3.440354 3.817553 4.281565 4.778382 2.138835 10 H 2.879358 3.415875 3.359435 4.103042 2.176037 11 C 1.375170 2.420045 2.137034 3.396474 2.948233 12 H 2.121287 3.378971 2.419476 4.242315 3.705525 13 H 2.174856 2.820861 3.084584 3.903659 3.060894 14 C 2.412571 1.395626 3.403814 2.172322 2.091541 15 H 2.713679 2.177679 3.800777 3.135833 2.359960 16 H 3.411570 2.170235 4.311723 2.511907 2.552169 6 7 8 9 10 6 H 0.000000 7 H 1.860941 0.000000 8 C 2.149178 2.164335 0.000000 9 H 2.437256 3.101630 1.102016 0.000000 10 H 3.089675 2.527109 1.097848 1.849243 0.000000 11 C 3.676734 3.571229 2.140862 2.447717 2.400253 12 H 4.483835 4.283398 2.593503 2.746304 2.463361 13 H 3.475703 3.909682 2.393935 2.302896 3.015489 14 C 2.361426 2.443707 2.831417 3.410410 3.611854 15 H 2.365254 3.093312 2.777910 2.994417 3.723232 16 H 2.517250 2.648466 3.630593 4.208559 4.422318 11 12 13 14 15 11 C 0.000000 12 H 1.101103 0.000000 13 H 1.097404 1.857365 0.000000 14 C 2.813819 3.893474 2.723075 0.000000 15 H 2.607436 3.674277 2.097872 1.100378 0.000000 16 H 3.907587 4.978840 3.773626 1.098862 1.854600 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 1.415873 -0.316338 -0.288846 2 6 0 0.988820 1.010915 -0.295388 3 1 0 2.188723 -0.628632 -1.009175 4 1 0 1.371425 1.696860 -1.066309 5 6 0 -1.573696 0.313656 -0.311376 6 1 0 -2.287414 0.743084 0.410897 7 1 0 -1.514085 0.827370 -1.279654 8 6 0 -1.235529 -1.028325 -0.201159 9 1 0 -1.635907 -1.592593 0.656593 10 1 0 -1.013383 -1.641902 -1.084020 11 6 0 0.783847 -1.277519 0.464657 12 1 0 0.970253 -2.330921 0.203841 13 1 0 0.451657 -1.101205 1.495607 14 6 0 -0.028990 1.414273 0.570140 15 1 0 -0.204716 0.891165 1.522143 16 1 0 -0.428502 2.436800 0.521906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4065515 3.8446196 2.4669597 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2251689559 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=883444. SCF Done: E(RAM1) = 0.114287679488 A.U. after 15 cycles Convg = 0.9859D-08 -V/T = 1.0053 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 -0.013670790 0.004132924 0.001684412 2 6 0.008900684 0.007698270 -0.008949787 3 1 -0.001361484 0.000045522 0.003800610 4 1 0.000784253 0.000535259 -0.001206585 5 6 0.000890949 -0.001294072 -0.006307506 6 1 -0.001134832 0.000103864 0.000462431 7 1 -0.000395853 -0.000193811 0.000426033 8 6 0.002913771 -0.001096868 -0.001752453 9 1 -0.000545398 -0.001495359 -0.000815745 10 1 -0.002950156 0.000608290 -0.000592885 11 6 0.011522215 -0.003961218 0.005825695 12 1 0.003032337 0.000114425 -0.002074435 13 1 0.000791277 0.002107967 0.001401904 14 6 -0.006986128 -0.007010119 0.010347466 15 1 -0.001241833 0.000671318 -0.002627201 16 1 -0.000549013 -0.000966393 0.000378045 ------------------------------------------------------------------- Cartesian Forces: Max 0.013670790 RMS 0.004405983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013758756 RMS 0.002337554 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11050 0.00111 0.00881 0.01078 0.01415 Eigenvalues --- 0.01544 0.02020 0.02435 0.02758 0.02828 Eigenvalues --- 0.03322 0.03592 0.03694 0.04107 0.04662 Eigenvalues --- 0.04784 0.05030 0.05329 0.05488 0.06790 Eigenvalues --- 0.06872 0.07563 0.07911 0.10391 0.11165 Eigenvalues --- 0.11929 0.12453 0.13117 0.38584 0.38667 Eigenvalues --- 0.38705 0.38757 0.40109 0.40395 0.40601 Eigenvalues --- 0.41269 0.41716 0.42223 0.49680 0.56196 Eigenvalues --- 0.58529 0.78949 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 R8 1 0.63671 0.55575 0.19574 0.15328 -0.14453 D15 D20 R3 D10 D12 1 -0.14424 -0.13987 -0.13242 0.12756 -0.10796 RFO step: Lambda0=3.064919989D-04 Lambda=-4.06493812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04415785 RMS(Int)= 0.00123038 Iteration 2 RMS(Cart)= 0.00134699 RMS(Int)= 0.00034408 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00034408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 -0.00062 0.00000 0.00786 0.00790 2.64271 R2 2.08187 0.00104 0.00000 0.00090 0.00090 2.08277 R3 2.59869 0.01376 0.00000 0.01090 0.01114 2.60983 R4 2.07975 -0.00089 0.00000 0.00200 0.00200 2.08175 R5 2.63735 -0.01093 0.00000 -0.03038 -0.03057 2.60678 R6 2.08340 -0.00062 0.00000 -0.00345 -0.00345 2.07996 R7 2.07441 0.00053 0.00000 0.00375 0.00375 2.07817 R8 2.62353 -0.00024 0.00000 -0.01594 -0.01601 2.60752 R9 3.95244 -0.00281 0.00000 0.04281 0.04289 3.99533 R10 2.08251 -0.00025 0.00000 -0.00348 -0.00348 2.07902 R11 2.07463 0.00020 0.00000 0.00249 0.00249 2.07712 R12 4.04564 -0.00598 0.00000 -0.01905 -0.01914 4.02650 R13 2.08078 0.00024 0.00000 -0.00341 -0.00341 2.07737 R14 2.07379 0.00095 0.00000 0.00474 0.00474 2.07853 R15 2.07941 0.00002 0.00000 0.00186 0.00186 2.08128 R16 2.07655 -0.00069 0.00000 0.00030 0.00030 2.07685 A1 2.07332 -0.00036 0.00000 -0.00979 -0.00969 2.06363 A2 2.12605 -0.00156 0.00000 -0.00265 -0.00350 2.12255 A3 2.07436 0.00183 0.00000 0.00780 0.00798 2.08234 A4 2.08302 -0.00120 0.00000 -0.01534 -0.01495 2.06807 A5 2.08930 0.00321 0.00000 0.02445 0.02314 2.11244 A6 2.10345 -0.00223 0.00000 -0.01348 -0.01320 2.09025 A7 2.01611 -0.00012 0.00000 -0.00908 -0.00948 2.00663 A8 2.07394 0.00054 0.00000 0.02501 0.02515 2.09909 A9 1.56783 -0.00053 0.00000 -0.01004 -0.01058 1.55724 A10 2.10500 -0.00069 0.00000 -0.01185 -0.01161 2.09339 A11 1.65630 -0.00155 0.00000 -0.03825 -0.03783 1.61847 A12 1.87057 0.00258 0.00000 0.03670 0.03597 1.90654 A13 2.05809 0.00187 0.00000 0.03032 0.03029 2.08839 A14 2.12432 -0.00174 0.00000 -0.02677 -0.02723 2.09709 A15 1.94654 -0.00033 0.00000 -0.01763 -0.01850 1.92804 A16 1.99684 0.00041 0.00000 0.01610 0.01587 2.01271 A17 1.61184 -0.00138 0.00000 -0.01562 -0.01496 1.59687 A18 1.56498 0.00056 0.00000 -0.00534 -0.00562 1.55935 A19 1.75356 -0.00126 0.00000 -0.00423 -0.00457 1.74899 A20 2.05001 0.00242 0.00000 0.03970 0.03976 2.08976 A21 2.14311 -0.00100 0.00000 -0.02275 -0.02311 2.12000 A22 1.76947 0.00021 0.00000 0.00736 0.00737 1.77684 A23 1.55874 -0.00033 0.00000 -0.02715 -0.02769 1.53105 A24 2.01249 -0.00093 0.00000 -0.00866 -0.00862 2.00388 A25 1.69627 0.00120 0.00000 0.01259 0.01159 1.70786 A26 2.11252 -0.00001 0.00000 -0.00579 -0.00609 2.10643 A27 2.10234 -0.00096 0.00000 -0.00348 -0.00328 2.09906 A28 1.56733 -0.00023 0.00000 -0.00232 -0.00175 1.56558 A29 1.77486 0.00098 0.00000 0.01418 0.01440 1.78927 A30 2.00676 0.00025 0.00000 -0.00007 -0.00022 2.00653 D1 0.08289 0.00005 0.00000 -0.07052 -0.07067 0.01223 D2 3.09460 -0.00205 0.00000 -0.10966 -0.10993 2.98468 D3 -2.90962 0.00061 0.00000 -0.03483 -0.03525 -2.94487 D4 0.10210 -0.00149 0.00000 -0.07397 -0.07451 0.02759 D5 0.93384 0.00026 0.00000 0.06271 0.06233 0.99617 D6 2.83273 0.00064 0.00000 0.08363 0.08359 2.91632 D7 -0.74163 0.00176 0.00000 0.10433 0.10407 -0.63756 D8 -2.05858 0.00100 0.00000 0.09987 0.09959 -1.95899 D9 -0.15969 0.00138 0.00000 0.12079 0.12085 -0.03885 D10 2.54913 0.00251 0.00000 0.14149 0.14133 2.69046 D11 -1.17182 0.00338 0.00000 0.08523 0.08510 -1.08673 D12 0.47086 0.00383 0.00000 0.08923 0.08901 0.55987 D13 -3.05899 0.00171 0.00000 0.06097 0.06112 -2.99787 D14 1.83834 0.00133 0.00000 0.04553 0.04525 1.88360 D15 -2.80216 0.00179 0.00000 0.04952 0.04917 -2.75298 D16 -0.04882 -0.00033 0.00000 0.02127 0.02128 -0.02754 D17 -0.08262 -0.00092 0.00000 0.01010 0.00973 -0.07289 D18 2.55834 0.00047 0.00000 0.05936 0.05917 2.61751 D19 -1.91536 0.00000 0.00000 0.02461 0.02462 -1.89074 D20 -2.76607 -0.00024 0.00000 0.00227 0.00198 -2.76409 D21 -0.12511 0.00115 0.00000 0.05152 0.05142 -0.07369 D22 1.68437 0.00068 0.00000 0.01678 0.01687 1.70124 D23 1.65553 0.00023 0.00000 0.03051 0.03053 1.68606 D24 -1.98669 0.00163 0.00000 0.07976 0.07996 -1.90673 D25 -0.17721 0.00115 0.00000 0.04502 0.04542 -0.13179 D26 -3.10199 0.00059 0.00000 -0.03035 -0.03079 -3.13278 D27 1.06441 0.00055 0.00000 -0.02508 -0.02523 1.03918 D28 -0.95145 0.00025 0.00000 -0.02583 -0.02599 -0.97744 D29 -1.08440 0.00036 0.00000 -0.04185 -0.04188 -1.12628 D30 3.08199 0.00031 0.00000 -0.03658 -0.03632 3.04567 D31 1.06613 0.00002 0.00000 -0.03733 -0.03708 1.02905 D32 1.08244 -0.00025 0.00000 -0.05981 -0.06047 1.02197 D33 -1.03435 -0.00030 0.00000 -0.05454 -0.05491 -1.08926 D34 -3.05021 -0.00059 0.00000 -0.05529 -0.05567 -3.10588 D35 -0.74265 0.00211 0.00000 -0.04017 -0.03994 -0.78259 D36 -2.85505 -0.00013 0.00000 -0.08383 -0.08370 -2.93875 D37 1.40880 0.00088 0.00000 -0.06967 -0.06944 1.33935 D38 -2.86027 0.00079 0.00000 -0.06123 -0.06124 -2.92151 D39 1.31052 -0.00144 0.00000 -0.10489 -0.10499 1.20552 D40 -0.70883 -0.00044 0.00000 -0.09073 -0.09074 -0.79956 D41 1.42595 0.00037 0.00000 -0.07693 -0.07684 1.34911 D42 -0.68645 -0.00187 0.00000 -0.12059 -0.12060 -0.80705 D43 -2.70580 -0.00086 0.00000 -0.10643 -0.10634 -2.81214 Item Value Threshold Converged? Maximum Force 0.013759 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.193947 0.001800 NO RMS Displacement 0.044060 0.001200 NO Predicted change in Energy=-2.340015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194863 1.230157 -0.060721 2 6 0 -0.646113 2.553015 -0.014655 3 1 0 -0.932769 0.422514 0.073272 4 1 0 -1.717301 2.736894 0.165063 5 6 0 1.193242 3.142211 1.839923 6 1 0 1.827946 4.033366 1.719688 7 1 0 0.272373 3.302818 2.419223 8 6 0 1.744173 1.879766 1.758270 9 1 0 2.808446 1.765693 1.503930 10 1 0 1.304893 1.047812 2.326648 11 6 0 1.151785 0.923904 -0.051546 12 1 0 1.474148 -0.112080 0.125307 13 1 0 1.887362 1.553514 -0.573392 14 6 0 0.243114 3.607329 0.009373 15 1 0 1.213829 3.535829 -0.505995 16 1 0 -0.116542 4.631528 0.181171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398464 0.000000 3 H 1.102156 2.151497 0.000000 4 H 2.153846 1.101614 2.445459 0.000000 5 C 3.032364 2.677656 3.877851 3.382410 0.000000 6 H 3.888392 3.364573 4.834303 4.082459 1.100665 7 H 3.265632 2.707321 3.905382 3.059462 1.099719 8 C 2.736892 3.051229 3.482645 3.905737 1.379840 9 H 3.428527 3.854862 4.224643 4.818525 2.148622 10 H 2.825252 3.399083 3.236639 4.081557 2.153107 11 C 1.381063 2.426479 2.147635 3.400809 2.915520 12 H 2.149838 3.408493 2.466119 4.278268 3.689068 13 H 2.168652 2.780231 3.106521 3.865138 2.971506 14 C 2.418198 1.379449 3.395561 2.150610 2.114236 15 H 2.738394 2.160260 3.825724 3.111292 2.378800 16 H 3.410860 2.153836 4.288784 2.480388 2.585548 6 7 8 9 10 6 H 0.000000 7 H 1.855494 0.000000 8 C 2.155574 2.151310 0.000000 9 H 2.479975 3.103576 1.100172 0.000000 10 H 3.091200 2.481878 1.099167 1.858195 0.000000 11 C 3.641870 3.540805 2.130734 2.423354 2.386337 12 H 4.455553 4.285772 2.589774 2.684583 2.493973 13 H 3.378078 3.824134 2.358726 2.282255 3.000872 14 C 2.370312 2.429189 2.880329 3.493746 3.612238 15 H 2.361853 3.081807 2.854944 3.117048 3.771258 16 H 2.550659 2.631653 3.677186 4.303284 4.412093 11 12 13 14 15 11 C 0.000000 12 H 1.099299 0.000000 13 H 1.099911 1.852871 0.000000 14 C 2.833754 3.919553 2.694684 0.000000 15 H 2.651891 3.711273 2.094699 1.101365 0.000000 16 H 3.925466 5.003522 3.749555 1.099022 1.855435 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 1.288816 -0.636338 -0.294542 2 6 0 1.212141 0.759935 -0.278918 3 1 0 1.908052 -1.115936 -1.069965 4 1 0 1.762856 1.325107 -1.047584 5 6 0 -1.462690 0.638197 -0.296115 6 1 0 -2.043804 1.233428 0.424628 7 1 0 -1.282543 1.127806 -1.264212 8 6 0 -1.444754 -0.738629 -0.206743 9 1 0 -1.957845 -1.236582 0.629414 10 1 0 -1.319899 -1.349131 -1.112208 11 6 0 0.454375 -1.415912 0.482187 12 1 0 0.388697 -2.497293 0.295743 13 1 0 0.150922 -1.102311 1.491827 14 6 0 0.316726 1.413871 0.541740 15 1 0 0.035346 0.989032 1.518132 16 1 0 0.170531 2.499134 0.448574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3713460 3.8634214 2.4563632 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2168002233 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=883444. SCF Done: E(RAM1) = 0.112072952750 A.U. after 15 cycles Convg = 0.2997D-08 -V/T = 1.0052 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 -0.000263809 -0.001143258 0.002170475 2 6 -0.000878316 -0.001415420 -0.002172107 3 1 -0.000201551 0.000098595 0.000506456 4 1 -0.000166218 -0.000181289 -0.000446366 5 6 0.000485570 0.002743843 0.001132708 6 1 0.000062420 -0.000151297 -0.000755151 7 1 -0.000206831 0.000141622 -0.000145789 8 6 0.001193225 -0.001522328 0.001862798 9 1 -0.000107313 -0.000616997 -0.000215980 10 1 -0.000529806 -0.000488857 -0.000479939 11 6 -0.000583182 0.000258831 -0.001412314 12 1 0.000231233 0.000220627 -0.000376727 13 1 0.000226289 0.000442583 -0.000025236 14 6 0.000220757 0.001033236 -0.000932549 15 1 0.000131882 0.000986455 0.000383245 16 1 0.000385650 -0.000406345 0.000906476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743843 RMS 0.000906323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002475131 RMS 0.000485885 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11166 -0.00211 0.00965 0.01088 0.01433 Eigenvalues --- 0.01538 0.02094 0.02428 0.02800 0.02869 Eigenvalues --- 0.03318 0.03618 0.03755 0.04102 0.04717 Eigenvalues --- 0.04858 0.05003 0.05436 0.05531 0.06771 Eigenvalues --- 0.06872 0.07564 0.07899 0.10381 0.11222 Eigenvalues --- 0.11987 0.12479 0.13151 0.38584 0.38684 Eigenvalues --- 0.38706 0.38758 0.40134 0.40458 0.40596 Eigenvalues --- 0.41276 0.41734 0.42225 0.49907 0.56571 Eigenvalues --- 0.58629 0.78984 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D15 1 -0.63464 -0.55632 -0.20464 -0.14914 0.14686 R8 R3 D20 D10 D24 1 0.14423 0.12932 0.12877 -0.12667 -0.11401 RFO step: Lambda0=9.393714291D-06 Lambda=-2.64550293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07803042 RMS(Int)= 0.00331988 Iteration 2 RMS(Cart)= 0.00406484 RMS(Int)= 0.00106474 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00106474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64271 -0.00003 0.00000 -0.00243 -0.00181 2.64091 R2 2.08277 0.00012 0.00000 -0.00199 -0.00199 2.08078 R3 2.60983 0.00002 0.00000 0.00642 0.00671 2.61655 R4 2.08175 0.00006 0.00000 -0.00100 -0.00100 2.08075 R5 2.60678 0.00214 0.00000 0.02399 0.02433 2.63111 R6 2.07996 0.00000 0.00000 -0.00151 -0.00151 2.07844 R7 2.07817 0.00012 0.00000 -0.00348 -0.00348 2.07468 R8 2.60752 0.00248 0.00000 0.01809 0.01747 2.62499 R9 3.99533 0.00068 0.00000 -0.00550 -0.00574 3.98958 R10 2.07902 0.00001 0.00000 0.00069 0.00069 2.07971 R11 2.07712 0.00033 0.00000 0.00097 0.00097 2.07809 R12 4.02650 0.00084 0.00000 -0.05091 -0.05109 3.97541 R13 2.07737 -0.00020 0.00000 -0.00051 -0.00051 2.07687 R14 2.07853 0.00042 0.00000 0.00220 0.00220 2.08073 R15 2.08128 -0.00013 0.00000 -0.00490 -0.00490 2.07637 R16 2.07685 -0.00036 0.00000 -0.00325 -0.00325 2.07360 A1 2.06363 -0.00007 0.00000 0.01162 0.01147 2.07511 A2 2.12255 -0.00028 0.00000 -0.01706 -0.01779 2.10476 A3 2.08234 0.00041 0.00000 0.01275 0.01263 2.09497 A4 2.06807 -0.00026 0.00000 0.00580 0.00582 2.07389 A5 2.11244 0.00003 0.00000 -0.00860 -0.00897 2.10347 A6 2.09025 0.00017 0.00000 0.00305 0.00331 2.09356 A7 2.00663 0.00007 0.00000 0.01445 0.01438 2.02101 A8 2.09909 0.00025 0.00000 -0.02216 -0.02187 2.07722 A9 1.55724 -0.00014 0.00000 0.01846 0.02036 1.57761 A10 2.09339 -0.00012 0.00000 0.01206 0.01233 2.10572 A11 1.61847 0.00009 0.00000 -0.03260 -0.03027 1.58820 A12 1.90654 -0.00038 0.00000 0.00563 0.00078 1.90732 A13 2.08839 0.00014 0.00000 -0.00451 -0.00438 2.08400 A14 2.09709 0.00032 0.00000 0.00955 0.00985 2.10694 A15 1.92804 -0.00028 0.00000 -0.00175 -0.00675 1.92130 A16 2.01271 -0.00019 0.00000 -0.00762 -0.00759 2.00512 A17 1.59687 -0.00011 0.00000 -0.02553 -0.02345 1.57342 A18 1.55935 -0.00028 0.00000 0.03228 0.03396 1.59332 A19 1.74899 0.00055 0.00000 -0.01081 -0.01363 1.73536 A20 2.08976 -0.00019 0.00000 -0.00786 -0.00770 2.08206 A21 2.12000 0.00018 0.00000 -0.00580 -0.00567 2.11433 A22 1.77684 -0.00035 0.00000 -0.01120 -0.00972 1.76713 A23 1.53105 -0.00007 0.00000 0.04139 0.04188 1.57293 A24 2.00388 -0.00004 0.00000 0.00699 0.00684 2.01071 A25 1.70786 0.00046 0.00000 0.03788 0.03636 1.74421 A26 2.10643 0.00031 0.00000 0.02859 0.02857 2.13500 A27 2.09906 0.00018 0.00000 -0.01103 -0.01043 2.08863 A28 1.56558 -0.00044 0.00000 -0.01923 -0.02022 1.54536 A29 1.78927 -0.00065 0.00000 -0.04929 -0.04785 1.74142 A30 2.00653 -0.00026 0.00000 -0.00537 -0.00638 2.00015 D1 0.01223 -0.00009 0.00000 0.02174 0.02196 0.03419 D2 2.98468 -0.00045 0.00000 0.02376 0.02337 3.00805 D3 -2.94487 -0.00051 0.00000 -0.02519 -0.02408 -2.96895 D4 0.02759 -0.00087 0.00000 -0.02317 -0.02267 0.00491 D5 0.99617 0.00065 0.00000 0.05591 0.05446 1.05063 D6 2.91632 0.00051 0.00000 0.03183 0.03074 2.94706 D7 -0.63756 0.00035 0.00000 0.01456 0.01434 -0.62321 D8 -1.95899 0.00027 0.00000 0.00865 0.00806 -1.95093 D9 -0.03885 0.00014 0.00000 -0.01542 -0.01566 -0.05450 D10 2.69046 -0.00003 0.00000 -0.03270 -0.03205 2.65841 D11 -1.08673 0.00042 0.00000 0.03628 0.03791 -1.04882 D12 0.55987 0.00023 0.00000 0.04183 0.04249 0.60237 D13 -2.99787 0.00083 0.00000 0.07454 0.07546 -2.92241 D14 1.88360 0.00001 0.00000 0.03857 0.03955 1.92315 D15 -2.75298 -0.00018 0.00000 0.04411 0.04414 -2.70885 D16 -0.02754 0.00042 0.00000 0.07683 0.07711 0.04957 D17 -0.07289 0.00001 0.00000 0.11123 0.11130 0.03842 D18 2.61751 0.00065 0.00000 0.10283 0.10404 2.72155 D19 -1.89074 0.00027 0.00000 0.14713 0.14755 -1.74319 D20 -2.76409 -0.00051 0.00000 0.09656 0.09538 -2.66871 D21 -0.07369 0.00013 0.00000 0.08816 0.08811 0.01442 D22 1.70124 -0.00025 0.00000 0.13247 0.13162 1.83287 D23 1.68606 -0.00030 0.00000 0.12767 0.12685 1.81291 D24 -1.90673 0.00034 0.00000 0.11927 0.11959 -1.78714 D25 -0.13179 -0.00004 0.00000 0.16357 0.16310 0.03131 D26 -3.13278 -0.00022 0.00000 -0.14893 -0.14885 3.00155 D27 1.03918 -0.00051 0.00000 -0.17775 -0.17721 0.86197 D28 -0.97744 -0.00007 0.00000 -0.16260 -0.16281 -1.14025 D29 -1.12628 -0.00016 0.00000 -0.13385 -0.13412 -1.26040 D30 3.04567 -0.00045 0.00000 -0.16267 -0.16247 2.88320 D31 1.02905 -0.00001 0.00000 -0.14752 -0.14808 0.88098 D32 1.02197 -0.00036 0.00000 -0.13362 -0.13370 0.88827 D33 -1.08926 -0.00065 0.00000 -0.16244 -0.16205 -1.25132 D34 -3.10588 -0.00021 0.00000 -0.14728 -0.14766 3.02964 D35 -0.78259 -0.00041 0.00000 -0.16168 -0.16165 -0.94424 D36 -2.93875 -0.00028 0.00000 -0.14520 -0.14522 -3.08397 D37 1.33935 -0.00020 0.00000 -0.16053 -0.16056 1.17880 D38 -2.92151 -0.00044 0.00000 -0.14451 -0.14474 -3.06625 D39 1.20552 -0.00031 0.00000 -0.12804 -0.12831 1.07721 D40 -0.79956 -0.00023 0.00000 -0.14337 -0.14365 -0.94321 D41 1.34911 -0.00025 0.00000 -0.13766 -0.13748 1.21163 D42 -0.80705 -0.00012 0.00000 -0.12118 -0.12104 -0.92809 D43 -2.81214 -0.00004 0.00000 -0.13651 -0.13638 -2.94852 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.265302 0.001800 NO RMS Displacement 0.077881 0.001200 NO Predicted change in Energy=-1.581707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182438 1.209440 -0.054986 2 6 0 -0.666740 2.519699 -0.013781 3 1 0 -0.894548 0.375594 0.045144 4 1 0 -1.743218 2.682866 0.150417 5 6 0 1.243366 3.167032 1.814491 6 1 0 1.956076 3.979121 1.608923 7 1 0 0.363025 3.443210 2.409518 8 6 0 1.691591 1.852675 1.781139 9 1 0 2.755529 1.649386 1.586492 10 1 0 1.164503 1.065094 2.338978 11 6 0 1.179762 0.961298 -0.054352 12 1 0 1.539143 -0.065988 0.098603 13 1 0 1.880672 1.630282 -0.577372 14 6 0 0.213316 3.597998 0.022726 15 1 0 1.178616 3.586605 -0.502021 16 1 0 -0.164931 4.599957 0.261639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397507 0.000000 3 H 1.101102 2.156978 0.000000 4 H 2.156202 1.101085 2.460655 0.000000 5 C 3.059416 2.722154 3.936163 3.453004 0.000000 6 H 3.874657 3.412074 4.853541 4.182379 1.099865 7 H 3.370614 2.790281 4.072102 3.180868 1.097876 8 C 2.701312 3.037825 3.447253 3.891835 1.389083 9 H 3.394061 3.876886 4.161893 4.834161 2.154500 10 H 2.750664 3.317349 3.158603 3.982691 2.167821 11 C 1.384616 2.416574 2.157709 3.398460 2.891691 12 H 2.148056 3.400636 2.474005 4.281678 3.672080 13 H 2.169427 2.756448 3.108635 3.843200 2.913549 14 C 2.422368 1.392322 3.407601 2.163746 2.111197 15 H 2.775467 2.186780 3.861086 3.127225 2.355093 16 H 3.405314 2.157578 4.292371 2.485679 2.539276 6 7 8 9 10 6 H 0.000000 7 H 1.861710 0.000000 8 C 2.149740 2.165583 0.000000 9 H 2.463188 3.101491 1.100535 0.000000 10 H 3.106626 2.510533 1.099678 1.854453 0.000000 11 C 3.532195 3.591323 2.103698 2.376736 2.395629 12 H 4.337950 4.363261 2.556450 2.576028 2.537515 13 H 3.209770 3.809393 2.376506 2.334106 3.055722 14 C 2.387151 2.396486 2.885041 3.564449 3.561654 15 H 2.283550 3.027014 2.912468 3.255973 3.798617 16 H 2.588297 2.496034 3.647342 4.357773 4.310219 11 12 13 14 15 11 C 0.000000 12 H 1.099030 0.000000 13 H 1.101074 1.857664 0.000000 14 C 2.809296 3.897225 2.648037 0.000000 15 H 2.663201 3.719161 2.079846 1.098770 0.000000 16 H 3.892028 4.970059 3.702351 1.097302 1.848020 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 1.297621 -0.629575 -0.283343 2 6 0 1.218745 0.765677 -0.292010 3 1 0 1.945906 -1.130412 -1.019084 4 1 0 1.781852 1.324497 -1.055567 5 6 0 -1.498662 0.611214 -0.247670 6 1 0 -2.069001 1.093150 0.559890 7 1 0 -1.394189 1.193876 -1.172289 8 6 0 -1.399778 -0.774186 -0.268712 9 1 0 -1.922147 -1.364902 0.498987 10 1 0 -1.201921 -1.309015 -1.208979 11 6 0 0.454457 -1.378085 0.520379 12 1 0 0.403231 -2.466793 0.379108 13 1 0 0.150170 -1.019608 1.516003 14 6 0 0.294264 1.426628 0.512377 15 1 0 0.008824 1.055407 1.506366 16 1 0 0.097398 2.493759 0.349440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975023 3.8553592 2.4624196 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2404158629 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=883444. SCF Done: E(RAM1) = 0.111966036781 A.U. after 14 cycles Convg = 0.4259D-08 -V/T = 1.0052 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 -0.003742313 0.006224832 -0.002981508 2 6 0.007532447 0.001149552 -0.001176971 3 1 0.000214979 0.000158837 0.001536466 4 1 0.000533209 0.000402588 -0.000065378 5 6 -0.001200831 -0.002929551 -0.006031066 6 1 0.000169638 0.000993696 0.001603784 7 1 -0.000008120 -0.000442270 0.001057811 8 6 -0.000945125 -0.000925622 -0.003879935 9 1 0.000463491 0.000138314 0.000446472 10 1 -0.000401984 0.001339906 0.000978509 11 6 0.002129921 -0.000146716 0.004833621 12 1 0.000882709 -0.000066022 -0.000756778 13 1 0.000036777 -0.000494142 0.000333520 14 6 -0.003664443 -0.005531334 0.008111032 15 1 -0.000653707 -0.001225070 -0.002406197 16 1 -0.001346647 0.001353001 -0.001603381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111032 RMS 0.002695688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008056130 RMS 0.001348534 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11262 0.00161 0.00873 0.01071 0.01399 Eigenvalues --- 0.01555 0.02146 0.02356 0.02775 0.02852 Eigenvalues --- 0.03303 0.03610 0.03852 0.04087 0.04733 Eigenvalues --- 0.04952 0.05035 0.05466 0.05612 0.06815 Eigenvalues --- 0.06904 0.07602 0.07940 0.10471 0.11384 Eigenvalues --- 0.12081 0.12635 0.13186 0.38586 0.38694 Eigenvalues --- 0.38706 0.38760 0.40145 0.40489 0.40603 Eigenvalues --- 0.41303 0.41771 0.42231 0.50016 0.56690 Eigenvalues --- 0.58975 0.79200 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D15 1 0.63401 0.56266 0.18860 0.15314 -0.15054 D10 R8 D20 R3 D12 1 0.14569 -0.14424 -0.13751 -0.12506 -0.11684 RFO step: Lambda0=1.789174018D-04 Lambda=-7.76846456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01593741 RMS(Int)= 0.00020870 Iteration 2 RMS(Cart)= 0.00019999 RMS(Int)= 0.00006888 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64091 -0.00429 0.00000 -0.00022 -0.00021 2.64070 R2 2.08078 -0.00012 0.00000 0.00114 0.00114 2.08192 R3 2.61655 0.00204 0.00000 -0.00412 -0.00408 2.61246 R4 2.08075 -0.00047 0.00000 0.00132 0.00132 2.08206 R5 2.63111 -0.00806 0.00000 -0.01827 -0.01829 2.61282 R6 2.07844 0.00054 0.00000 0.00083 0.00083 2.07927 R7 2.07468 0.00047 0.00000 0.00336 0.00336 2.07804 R8 2.62499 -0.00206 0.00000 -0.01080 -0.01082 2.61417 R9 3.98958 -0.00260 0.00000 0.01826 0.01827 4.00786 R10 2.07971 0.00034 0.00000 -0.00029 -0.00029 2.07942 R11 2.07809 -0.00027 0.00000 0.00029 0.00029 2.07838 R12 3.97541 -0.00376 0.00000 0.02261 0.02259 3.99800 R13 2.07687 0.00025 0.00000 0.00002 0.00002 2.07688 R14 2.08073 -0.00044 0.00000 -0.00049 -0.00049 2.08024 R15 2.07637 0.00059 0.00000 0.00372 0.00372 2.08010 R16 2.07360 0.00135 0.00000 0.00304 0.00304 2.07664 A1 2.07511 -0.00028 0.00000 -0.00696 -0.00722 2.06789 A2 2.10476 0.00066 0.00000 0.00850 0.00846 2.11321 A3 2.09497 -0.00048 0.00000 -0.00585 -0.00610 2.08887 A4 2.07389 -0.00042 0.00000 -0.00712 -0.00717 2.06672 A5 2.10347 0.00173 0.00000 0.01101 0.01108 2.11455 A6 2.09356 -0.00132 0.00000 -0.00525 -0.00531 2.08825 A7 2.02101 -0.00011 0.00000 -0.00846 -0.00846 2.01255 A8 2.07722 0.00033 0.00000 0.01612 0.01606 2.09328 A9 1.57761 0.00048 0.00000 -0.00133 -0.00153 1.57607 A10 2.10572 -0.00073 0.00000 -0.01154 -0.01151 2.09422 A11 1.58820 -0.00034 0.00000 -0.00318 -0.00307 1.58512 A12 1.90732 0.00105 0.00000 0.01192 0.01185 1.91917 A13 2.08400 0.00079 0.00000 0.00988 0.00985 2.09386 A14 2.10694 -0.00158 0.00000 -0.01422 -0.01419 2.09274 A15 1.92130 -0.00048 0.00000 -0.00374 -0.00383 1.91746 A16 2.00512 0.00045 0.00000 0.00636 0.00636 2.01148 A17 1.57342 -0.00001 0.00000 0.00205 0.00212 1.57554 A18 1.59332 0.00142 0.00000 -0.00124 -0.00134 1.59198 A19 1.73536 -0.00111 0.00000 -0.00059 -0.00064 1.73473 A20 2.08206 0.00114 0.00000 0.01063 0.01055 2.09262 A21 2.11433 -0.00053 0.00000 0.00214 0.00212 2.11645 A22 1.76713 0.00046 0.00000 0.00676 0.00675 1.77388 A23 1.57293 0.00044 0.00000 -0.01701 -0.01701 1.55592 A24 2.01071 -0.00056 0.00000 -0.00881 -0.00880 2.00191 A25 1.74421 -0.00031 0.00000 -0.00902 -0.00900 1.73521 A26 2.13500 -0.00121 0.00000 -0.01870 -0.01878 2.11622 A27 2.08863 -0.00019 0.00000 0.00664 0.00651 2.09514 A28 1.54536 0.00110 0.00000 0.00422 0.00407 1.54943 A29 1.74142 0.00166 0.00000 0.03225 0.03217 1.77358 A30 2.00015 0.00053 0.00000 0.00206 0.00180 2.00195 D1 0.03419 -0.00024 0.00000 -0.02558 -0.02557 0.00861 D2 3.00805 -0.00042 0.00000 -0.03538 -0.03537 2.97268 D3 -2.96895 0.00065 0.00000 0.01049 0.01048 -2.95846 D4 0.00491 0.00048 0.00000 0.00069 0.00069 0.00560 D5 1.05063 -0.00036 0.00000 -0.00678 -0.00682 1.04382 D6 2.94706 -0.00011 0.00000 0.00485 0.00483 2.95189 D7 -0.62321 -0.00007 0.00000 0.01336 0.01335 -0.60986 D8 -1.95093 0.00052 0.00000 0.02977 0.02974 -1.92119 D9 -0.05450 0.00078 0.00000 0.04139 0.04139 -0.01311 D10 2.65841 0.00081 0.00000 0.04990 0.04991 2.70832 D11 -1.04882 0.00056 0.00000 0.00589 0.00588 -1.04294 D12 0.60237 0.00141 0.00000 0.00088 0.00091 0.60328 D13 -2.92241 -0.00117 0.00000 -0.02953 -0.02954 -2.95194 D14 1.92315 0.00048 0.00000 -0.00417 -0.00419 1.91896 D15 -2.70885 0.00133 0.00000 -0.00918 -0.00915 -2.71800 D16 0.04957 -0.00125 0.00000 -0.03959 -0.03960 0.00997 D17 0.03842 -0.00045 0.00000 -0.02447 -0.02452 0.01390 D18 2.72155 -0.00114 0.00000 -0.01775 -0.01781 2.70374 D19 -1.74319 -0.00051 0.00000 -0.02946 -0.02952 -1.77271 D20 -2.66871 0.00090 0.00000 -0.01243 -0.01245 -2.68116 D21 0.01442 0.00020 0.00000 -0.00570 -0.00574 0.00868 D22 1.83287 0.00084 0.00000 -0.01742 -0.01745 1.81542 D23 1.81291 0.00097 0.00000 -0.01089 -0.01089 1.80202 D24 -1.78714 0.00028 0.00000 -0.00417 -0.00418 -1.79132 D25 0.03131 0.00091 0.00000 -0.01589 -0.01589 0.01542 D26 3.00155 0.00005 0.00000 0.02367 0.02365 3.02520 D27 0.86197 0.00110 0.00000 0.04265 0.04271 0.90468 D28 -1.14025 0.00028 0.00000 0.03815 0.03809 -1.10217 D29 -1.26040 -0.00005 0.00000 0.01513 0.01511 -1.24530 D30 2.88320 0.00099 0.00000 0.03410 0.03417 2.91737 D31 0.88098 0.00018 0.00000 0.02960 0.02955 0.91052 D32 0.88827 -0.00073 0.00000 0.00417 0.00417 0.89243 D33 -1.25132 0.00031 0.00000 0.02315 0.02323 -1.22808 D34 3.02964 -0.00050 0.00000 0.01865 0.01861 3.04825 D35 -0.94424 0.00155 0.00000 0.02546 0.02536 -0.91888 D36 -3.08397 0.00055 0.00000 0.01210 0.01205 -3.07191 D37 1.17880 0.00098 0.00000 0.02423 0.02422 1.20302 D38 -3.06625 0.00080 0.00000 0.01467 0.01461 -3.05164 D39 1.07721 -0.00019 0.00000 0.00131 0.00130 1.07851 D40 -0.94321 0.00023 0.00000 0.01345 0.01346 -0.92975 D41 1.21163 0.00033 0.00000 0.00827 0.00821 1.21984 D42 -0.92809 -0.00067 0.00000 -0.00508 -0.00510 -0.93320 D43 -2.94852 -0.00024 0.00000 0.00705 0.00706 -2.94145 Item Value Threshold Converged? Maximum Force 0.008056 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.063901 0.001800 NO RMS Displacement 0.015936 0.001200 NO Predicted change in Energy=-3.084163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179488 1.217693 -0.060566 2 6 0 -0.658097 2.529884 -0.018022 3 1 0 -0.896819 0.392240 0.072900 4 1 0 -1.734234 2.690054 0.155744 5 6 0 1.242554 3.156277 1.816338 6 1 0 1.937538 3.989129 1.631884 7 1 0 0.352650 3.409395 2.410674 8 6 0 1.703129 1.852296 1.781942 9 1 0 2.766323 1.649925 1.583192 10 1 0 1.173289 1.068632 2.342989 11 6 0 1.177303 0.952552 -0.059240 12 1 0 1.534240 -0.076568 0.087024 13 1 0 1.890046 1.618518 -0.569416 14 6 0 0.208565 3.606517 0.020167 15 1 0 1.171684 3.583471 -0.512280 16 1 0 -0.174961 4.614256 0.232228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397398 0.000000 3 H 1.101703 2.152853 0.000000 4 H 2.152179 1.101781 2.447055 0.000000 5 C 3.050095 2.714723 3.905943 3.440379 0.000000 6 H 3.876472 3.404248 4.837522 4.165153 1.100303 7 H 3.345707 2.773754 4.016165 3.155511 1.099652 8 C 2.709576 3.045387 3.436905 3.893819 1.383358 9 H 3.400966 3.881349 4.157086 4.834718 2.155302 10 H 2.762118 3.326199 3.145815 3.983308 2.154164 11 C 1.382456 2.420406 2.152532 3.397379 2.894556 12 H 2.152616 3.407487 2.475889 4.282738 3.677893 13 H 2.168538 2.761821 3.111742 3.848305 2.911317 14 C 2.421484 1.382643 3.399446 2.152384 2.120867 15 H 2.761632 2.168510 3.847738 3.112685 2.368539 16 H 3.409162 2.154218 4.286244 2.477850 2.577684 6 7 8 9 10 6 H 0.000000 7 H 1.858621 0.000000 8 C 2.154883 2.154914 0.000000 9 H 2.482163 3.099399 1.100381 0.000000 10 H 3.101459 2.481371 1.099833 1.858212 0.000000 11 C 3.557900 3.580028 2.115652 2.389330 2.405035 12 H 4.367967 4.352866 2.573283 2.595637 2.555610 13 H 3.235394 3.801547 2.370332 2.324343 3.049297 14 C 2.394446 2.402944 2.900838 3.579585 3.573101 15 H 2.312689 3.040522 2.922816 3.266876 3.804862 16 H 2.610071 2.544738 3.682018 4.389022 4.341030 11 12 13 14 15 11 C 0.000000 12 H 1.099039 0.000000 13 H 1.100814 1.852250 0.000000 14 C 2.826356 3.914972 2.669668 0.000000 15 H 2.669646 3.726459 2.092928 1.100740 0.000000 16 H 3.914287 4.994626 3.725766 1.098908 1.852097 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 1.252871 -0.705585 -0.284439 2 6 0 1.259071 0.691790 -0.289416 3 1 0 1.842441 -1.236303 -1.048962 4 1 0 1.847088 1.210705 -1.063291 5 6 0 -1.455314 0.697057 -0.246887 6 1 0 -1.996076 1.240695 0.542226 7 1 0 -1.305843 1.253639 -1.183428 8 6 0 -1.456500 -0.686261 -0.257283 9 1 0 -2.008915 -1.241293 0.515773 10 1 0 -1.299652 -1.227657 -1.201700 11 6 0 0.374274 -1.412485 0.515275 12 1 0 0.258716 -2.496649 0.377000 13 1 0 0.082594 -1.041932 1.509963 14 6 0 0.391880 1.413810 0.509564 15 1 0 0.097543 1.050939 1.506218 16 1 0 0.284411 2.497896 0.365316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3790482 3.8557924 2.4542480 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1917277764 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=883444. SCF Done: E(RAM1) = 0.111661228422 A.U. after 13 cycles Convg = 0.9388D-08 -V/T = 1.0052 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 -0.000152428 0.000767475 -0.000102478 2 6 0.000434986 -0.000017887 0.000076624 3 1 0.000008334 0.000028729 0.000171243 4 1 -0.000014525 0.000032368 -0.000139994 5 6 -0.000375042 0.000346314 -0.000551280 6 1 -0.000084999 -0.000016879 0.000099850 7 1 -0.000033139 0.000018786 -0.000153093 8 6 -0.000038451 -0.000461175 -0.000427631 9 1 -0.000107395 -0.000006498 -0.000155210 10 1 0.000085729 -0.000004202 -0.000060690 11 6 0.000282178 -0.000219685 0.000483140 12 1 0.000042166 0.000025098 0.000007141 13 1 -0.000034605 0.000065942 0.000122212 14 6 0.000133732 -0.000418748 0.000747066 15 1 -0.000076759 -0.000035912 -0.000129992 16 1 -0.000069784 -0.000103727 0.000013092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767475 RMS 0.000253941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000717362 RMS 0.000146255 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11369 -0.00083 0.01074 0.01149 0.01392 Eigenvalues --- 0.01551 0.02148 0.02337 0.02783 0.02846 Eigenvalues --- 0.03317 0.03601 0.03914 0.04075 0.04726 Eigenvalues --- 0.04958 0.05036 0.05615 0.05660 0.06843 Eigenvalues --- 0.06954 0.07625 0.07950 0.10457 0.11359 Eigenvalues --- 0.12089 0.12609 0.13211 0.38586 0.38699 Eigenvalues --- 0.38707 0.38761 0.40151 0.40498 0.40635 Eigenvalues --- 0.41308 0.41781 0.42233 0.50145 0.56696 Eigenvalues --- 0.59043 0.79400 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D15 1 0.62622 0.56274 0.19468 0.15858 -0.14844 D10 R8 D20 R3 D12 1 0.14713 -0.14406 -0.14090 -0.12331 -0.12075 RFO step: Lambda0=6.150964291D-06 Lambda=-8.62604430D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08260260 RMS(Int)= 0.00366298 Iteration 2 RMS(Cart)= 0.00450762 RMS(Int)= 0.00119256 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00119256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64070 -0.00041 0.00000 0.00312 0.00399 2.64469 R2 2.08192 -0.00001 0.00000 0.00240 0.00240 2.08432 R3 2.61246 0.00014 0.00000 -0.00761 -0.00695 2.60551 R4 2.08206 0.00000 0.00000 0.00027 0.00027 2.08233 R5 2.61282 -0.00054 0.00000 -0.00554 -0.00527 2.60754 R6 2.07927 -0.00008 0.00000 -0.00125 -0.00125 2.07802 R7 2.07804 -0.00005 0.00000 -0.00143 -0.00143 2.07661 R8 2.61417 0.00025 0.00000 -0.00362 -0.00452 2.60965 R9 4.00786 -0.00071 0.00000 -0.04408 -0.04432 3.96354 R10 2.07942 -0.00007 0.00000 -0.00323 -0.00323 2.07619 R11 2.07838 -0.00007 0.00000 -0.00445 -0.00445 2.07394 R12 3.99800 -0.00072 0.00000 0.05109 0.05075 4.04875 R13 2.07688 -0.00001 0.00000 -0.00221 -0.00221 2.07467 R14 2.08024 -0.00004 0.00000 -0.00120 -0.00120 2.07904 R15 2.08010 0.00000 0.00000 0.00014 0.00014 2.08024 R16 2.07664 -0.00007 0.00000 -0.00152 -0.00152 2.07511 A1 2.06789 -0.00009 0.00000 -0.01372 -0.01366 2.05423 A2 2.11321 0.00016 0.00000 0.01818 0.01778 2.13100 A3 2.08887 -0.00007 0.00000 -0.00607 -0.00590 2.08297 A4 2.06672 0.00000 0.00000 0.00033 0.00063 2.06735 A5 2.11455 0.00006 0.00000 -0.00188 -0.00276 2.11179 A6 2.08825 -0.00005 0.00000 0.00248 0.00294 2.09119 A7 2.01255 -0.00004 0.00000 -0.00602 -0.00615 2.00640 A8 2.09328 0.00002 0.00000 0.00535 0.00548 2.09876 A9 1.57607 0.00003 0.00000 -0.03692 -0.03479 1.54128 A10 2.09422 0.00003 0.00000 0.01088 0.01101 2.10522 A11 1.58512 -0.00009 0.00000 0.01813 0.02063 1.60575 A12 1.91917 0.00001 0.00000 -0.00672 -0.01235 1.90682 A13 2.09386 0.00007 0.00000 -0.00040 -0.00029 2.09357 A14 2.09274 -0.00001 0.00000 0.02133 0.02143 2.11417 A15 1.91746 0.00002 0.00000 0.01769 0.01202 1.92948 A16 2.01148 -0.00002 0.00000 0.00075 -0.00040 2.01108 A17 1.57554 -0.00009 0.00000 -0.00672 -0.00418 1.57136 A18 1.59198 -0.00002 0.00000 -0.06391 -0.06140 1.53058 A19 1.73473 -0.00018 0.00000 -0.00177 -0.00443 1.73029 A20 2.09262 0.00016 0.00000 0.00802 0.00826 2.10087 A21 2.11645 -0.00010 0.00000 -0.00601 -0.00645 2.11000 A22 1.77388 0.00002 0.00000 0.00646 0.00812 1.78200 A23 1.55592 0.00002 0.00000 -0.04380 -0.04368 1.51224 A24 2.00191 0.00000 0.00000 0.01304 0.01276 2.01467 A25 1.73521 -0.00003 0.00000 -0.01643 -0.01848 1.71674 A26 2.11622 -0.00003 0.00000 0.00134 0.00118 2.11741 A27 2.09514 -0.00005 0.00000 -0.00882 -0.00837 2.08677 A28 1.54943 0.00009 0.00000 0.02038 0.02043 1.56986 A29 1.77358 0.00003 0.00000 -0.00506 -0.00382 1.76976 A30 2.00195 0.00005 0.00000 0.00897 0.00887 2.01082 D1 0.00861 -0.00007 0.00000 -0.06365 -0.06361 -0.05500 D2 2.97268 -0.00005 0.00000 -0.05742 -0.05800 2.91468 D3 -2.95846 -0.00004 0.00000 -0.05236 -0.05159 -3.01005 D4 0.00560 -0.00001 0.00000 -0.04613 -0.04598 -0.04038 D5 1.04382 0.00000 0.00000 -0.01736 -0.01884 1.02498 D6 2.95189 -0.00003 0.00000 -0.00768 -0.00880 2.94309 D7 -0.60986 0.00011 0.00000 0.03715 0.03686 -0.57300 D8 -1.92119 0.00003 0.00000 -0.00523 -0.00591 -1.92710 D9 -0.01311 0.00000 0.00000 0.00445 0.00412 -0.00899 D10 2.70832 0.00015 0.00000 0.04929 0.04979 2.75810 D11 -1.04294 -0.00001 0.00000 -0.01272 -0.01114 -1.05409 D12 0.60328 0.00007 0.00000 0.00159 0.00187 0.60515 D13 -2.95194 -0.00001 0.00000 0.00782 0.00865 -2.94329 D14 1.91896 0.00002 0.00000 -0.00663 -0.00570 1.91326 D15 -2.71800 0.00011 0.00000 0.00768 0.00732 -2.71068 D16 0.00997 0.00002 0.00000 0.01391 0.01409 0.02406 D17 0.01390 -0.00008 0.00000 -0.12581 -0.12585 -0.11195 D18 2.70374 0.00001 0.00000 -0.07127 -0.06979 2.63395 D19 -1.77271 -0.00001 0.00000 -0.12900 -0.12851 -1.90122 D20 -2.68116 -0.00012 0.00000 -0.15022 -0.15167 -2.83284 D21 0.00868 -0.00003 0.00000 -0.09569 -0.09561 -0.08693 D22 1.81542 -0.00005 0.00000 -0.15341 -0.15433 1.66109 D23 1.80202 -0.00002 0.00000 -0.17406 -0.17489 1.62714 D24 -1.79132 0.00007 0.00000 -0.11953 -0.11882 -1.91014 D25 0.01542 0.00004 0.00000 -0.17725 -0.17755 -0.16213 D26 3.02520 0.00005 0.00000 0.13622 0.13607 -3.12191 D27 0.90468 0.00006 0.00000 0.13242 0.13279 1.03747 D28 -1.10217 -0.00001 0.00000 0.11919 0.11953 -0.98264 D29 -1.24530 0.00001 0.00000 0.12975 0.12914 -1.11616 D30 2.91737 0.00002 0.00000 0.12595 0.12586 3.04323 D31 0.91052 -0.00005 0.00000 0.11272 0.11260 1.02312 D32 0.89243 0.00000 0.00000 0.14794 0.14704 1.03948 D33 -1.22808 0.00002 0.00000 0.14414 0.14376 -1.08432 D34 3.04825 -0.00005 0.00000 0.13091 0.13050 -3.10443 D35 -0.91888 0.00015 0.00000 0.15991 0.15972 -0.75916 D36 -3.07191 0.00004 0.00000 0.14976 0.14972 -2.92220 D37 1.20302 0.00004 0.00000 0.14554 0.14557 1.34859 D38 -3.05164 0.00011 0.00000 0.15911 0.15904 -2.89260 D39 1.07851 0.00000 0.00000 0.14896 0.14904 1.22755 D40 -0.92975 -0.00001 0.00000 0.14474 0.14489 -0.78485 D41 1.21984 0.00013 0.00000 0.15950 0.15931 1.37915 D42 -0.93320 0.00002 0.00000 0.14936 0.14931 -0.78389 D43 -2.94145 0.00001 0.00000 0.14514 0.14516 -2.79629 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.297908 0.001800 NO RMS Displacement 0.082399 0.001200 NO Predicted change in Energy=-3.918662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191935 1.230749 -0.040538 2 6 0 -0.637105 2.557520 -0.029012 3 1 0 -0.937191 0.438318 0.141662 4 1 0 -1.713644 2.748856 0.107703 5 6 0 1.180367 3.139406 1.842638 6 1 0 1.800660 4.039380 1.722232 7 1 0 0.245010 3.291939 2.398884 8 6 0 1.750710 1.884696 1.756175 9 1 0 2.804271 1.780086 1.462669 10 1 0 1.330935 1.031582 2.304305 11 6 0 1.148431 0.907803 -0.053043 12 1 0 1.471973 -0.126097 0.124960 13 1 0 1.879400 1.549797 -0.566782 14 6 0 0.257648 3.606899 0.018034 15 1 0 1.233253 3.550164 -0.488694 16 1 0 -0.109060 4.623170 0.214366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399511 0.000000 3 H 1.102973 2.147138 0.000000 4 H 2.154582 1.101924 2.437749 0.000000 5 C 3.012066 2.672990 3.830568 3.396738 0.000000 6 H 3.868617 3.347457 4.791834 4.077068 1.099643 7 H 3.223384 2.685550 3.825677 3.062805 1.098894 8 C 2.725746 3.056345 3.453038 3.932681 1.380965 9 H 3.396859 3.830482 4.188549 4.815185 2.151556 10 H 2.803050 3.412630 3.189574 4.128384 2.163037 11 C 1.378779 2.431107 2.146659 3.406874 2.928256 12 H 2.153372 3.416683 2.474452 4.291132 3.701211 13 H 2.160822 2.763603 3.109736 3.847419 2.969985 14 C 2.419017 1.379852 3.388633 2.151806 2.097413 15 H 2.758930 2.166770 3.846006 3.111589 2.367833 16 H 3.402993 2.145920 4.266623 2.469639 2.552537 6 7 8 9 10 6 H 0.000000 7 H 1.853800 0.000000 8 C 2.155530 2.158829 0.000000 9 H 2.485763 3.116411 1.098672 0.000000 10 H 3.099403 2.509461 1.097480 1.854544 0.000000 11 C 3.658385 3.537262 2.142505 2.408333 2.367640 12 H 4.473311 4.284757 2.604197 2.682912 2.471772 13 H 3.382870 3.808078 2.350499 2.242117 2.968586 14 C 2.339277 2.401626 2.866418 3.451015 3.607110 15 H 2.334412 3.062909 2.842707 3.067425 3.762133 16 H 2.502299 2.582568 3.651733 4.257803 4.397833 11 12 13 14 15 11 C 0.000000 12 H 1.097868 0.000000 13 H 1.100181 1.858258 0.000000 14 C 2.843178 3.926993 2.683981 0.000000 15 H 2.679377 3.734763 2.103586 1.100817 0.000000 16 H 3.931506 5.006315 3.742965 1.098102 1.856728 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 1.295512 -0.593274 -0.303981 2 6 0 1.191445 0.801681 -0.260368 3 1 0 1.898802 -1.037315 -1.113561 4 1 0 1.755503 1.393528 -0.999146 5 6 0 -1.472950 0.593368 -0.310186 6 1 0 -2.067515 1.183784 0.401934 7 1 0 -1.279485 1.086083 -1.273188 8 6 0 -1.421723 -0.782329 -0.201112 9 1 0 -1.888367 -1.282171 0.658820 10 1 0 -1.268049 -1.416192 -1.083757 11 6 0 0.509827 -1.411407 0.479847 12 1 0 0.477912 -2.493159 0.295163 13 1 0 0.188289 -1.093658 1.482866 14 6 0 0.255532 1.419661 0.543473 15 1 0 -0.026955 0.998547 1.520540 16 1 0 0.064017 2.494346 0.424297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3591359 3.8916009 2.4625172 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3319785227 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=883444. SCF Done: E(RAM1) = 0.112322119535 A.U. after 14 cycles Convg = 0.7305D-08 -V/T = 1.0052 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 -0.001379067 -0.002876368 0.000465745 2 6 0.000357507 -0.001512330 -0.001376516 3 1 0.000035772 -0.000145270 -0.000913602 4 1 0.000325203 -0.000189635 0.000817687 5 6 0.002529009 -0.001446974 0.001386730 6 1 0.001331954 0.000428328 0.000403471 7 1 0.000308364 -0.000749066 0.001881355 8 6 -0.000348018 0.002002619 0.001934159 9 1 0.001424538 0.000285712 0.001313564 10 1 -0.001154062 0.000046890 0.001214202 11 6 -0.002310703 0.002757959 -0.002160712 12 1 0.000230382 0.000040554 -0.000203552 13 1 0.000597497 -0.000903135 -0.001172748 14 6 -0.002333111 0.000699148 -0.003228060 15 1 0.000125322 0.000308138 0.000284709 16 1 0.000259414 0.001253429 -0.000646431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228060 RMS 0.001342218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005009082 RMS 0.000948144 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11246 0.00171 0.00818 0.01124 0.01342 Eigenvalues --- 0.01551 0.02108 0.02225 0.02771 0.02937 Eigenvalues --- 0.03371 0.03590 0.03982 0.04051 0.04730 Eigenvalues --- 0.04921 0.05045 0.05611 0.05777 0.06820 Eigenvalues --- 0.07104 0.07685 0.07987 0.10304 0.11300 Eigenvalues --- 0.12120 0.12545 0.13368 0.38587 0.38700 Eigenvalues --- 0.38711 0.38761 0.40139 0.40510 0.40652 Eigenvalues --- 0.41307 0.41781 0.42235 0.50142 0.56722 Eigenvalues --- 0.58772 0.79378 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D20 1 -0.62947 -0.56127 -0.18733 -0.16080 0.15085 D10 D15 R8 R3 D12 1 -0.14944 0.14682 0.14297 0.12980 0.11811 RFO step: Lambda0=1.787599238D-04 Lambda=-1.19698393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04597030 RMS(Int)= 0.00115331 Iteration 2 RMS(Cart)= 0.00140070 RMS(Int)= 0.00038029 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00038029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64469 -0.00045 0.00000 -0.00402 -0.00372 2.64098 R2 2.08432 -0.00007 0.00000 -0.00200 -0.00200 2.08231 R3 2.60551 -0.00066 0.00000 0.00557 0.00582 2.61133 R4 2.08233 -0.00025 0.00000 -0.00042 -0.00042 2.08192 R5 2.60754 0.00167 0.00000 0.00376 0.00384 2.61138 R6 2.07802 0.00106 0.00000 0.00128 0.00128 2.07931 R7 2.07661 0.00059 0.00000 0.00153 0.00153 2.07814 R8 2.60965 -0.00177 0.00000 0.00410 0.00379 2.61343 R9 3.96354 0.00501 0.00000 0.03615 0.03604 3.99958 R10 2.07619 0.00099 0.00000 0.00273 0.00273 2.07892 R11 2.07394 0.00101 0.00000 0.00384 0.00384 2.07777 R12 4.04875 0.00419 0.00000 -0.03536 -0.03546 4.01329 R13 2.07467 0.00000 0.00000 0.00199 0.00199 2.07666 R14 2.07904 0.00042 0.00000 0.00094 0.00094 2.07998 R15 2.08024 -0.00004 0.00000 -0.00004 -0.00004 2.08020 R16 2.07511 0.00096 0.00000 0.00145 0.00145 2.07656 A1 2.05423 0.00090 0.00000 0.01106 0.01105 2.06528 A2 2.13100 -0.00155 0.00000 -0.01392 -0.01399 2.11701 A3 2.08297 0.00066 0.00000 0.00432 0.00434 2.08731 A4 2.06735 -0.00036 0.00000 -0.00011 -0.00002 2.06733 A5 2.11179 0.00050 0.00000 0.00215 0.00191 2.11370 A6 2.09119 -0.00016 0.00000 -0.00250 -0.00237 2.08882 A7 2.00640 0.00050 0.00000 0.00528 0.00516 2.01157 A8 2.09876 -0.00017 0.00000 -0.00238 -0.00246 2.09630 A9 1.54128 0.00077 0.00000 0.02399 0.02459 1.56586 A10 2.10522 -0.00079 0.00000 -0.01245 -0.01244 2.09278 A11 1.60575 0.00106 0.00000 -0.00759 -0.00673 1.59902 A12 1.90682 -0.00052 0.00000 0.00909 0.00733 1.91416 A13 2.09357 -0.00041 0.00000 -0.00175 -0.00181 2.09175 A14 2.11417 -0.00039 0.00000 -0.01746 -0.01761 2.09657 A15 1.92948 -0.00044 0.00000 -0.00567 -0.00734 1.92214 A16 2.01108 0.00044 0.00000 0.00297 0.00225 2.01333 A17 1.57136 0.00083 0.00000 0.01054 0.01139 1.58275 A18 1.53058 0.00072 0.00000 0.04021 0.04098 1.57157 A19 1.73029 0.00160 0.00000 0.01204 0.01124 1.74153 A20 2.10087 -0.00093 0.00000 -0.00789 -0.00784 2.09303 A21 2.11000 0.00091 0.00000 0.00746 0.00697 2.11697 A22 1.78200 -0.00056 0.00000 -0.00939 -0.00890 1.77310 A23 1.51224 0.00012 0.00000 0.03188 0.03180 1.54404 A24 2.01467 -0.00037 0.00000 -0.01155 -0.01164 2.00304 A25 1.71674 0.00062 0.00000 0.01285 0.01220 1.72894 A26 2.11741 -0.00014 0.00000 -0.00272 -0.00276 2.11464 A27 2.08677 0.00037 0.00000 0.00821 0.00832 2.09508 A28 1.56986 -0.00041 0.00000 -0.01372 -0.01369 1.55618 A29 1.76976 0.00005 0.00000 0.00459 0.00488 1.77465 A30 2.01082 -0.00037 0.00000 -0.00763 -0.00765 2.00318 D1 -0.05500 0.00039 0.00000 0.04099 0.04102 -0.01398 D2 2.91468 0.00020 0.00000 0.03771 0.03757 2.95224 D3 -3.01005 0.00027 0.00000 0.03141 0.03163 -2.97842 D4 -0.04038 0.00008 0.00000 0.02813 0.02818 -0.01220 D5 1.02498 0.00022 0.00000 0.01143 0.01108 1.03606 D6 2.94309 0.00027 0.00000 0.00515 0.00482 2.94790 D7 -0.57300 -0.00105 0.00000 -0.03474 -0.03484 -0.60784 D8 -1.92710 0.00008 0.00000 0.00104 0.00091 -1.92619 D9 -0.00899 0.00013 0.00000 -0.00524 -0.00535 -0.01434 D10 2.75810 -0.00118 0.00000 -0.04512 -0.04500 2.71310 D11 -1.05409 0.00016 0.00000 0.00728 0.00775 -1.04634 D12 0.60515 0.00003 0.00000 -0.00155 -0.00149 0.60367 D13 -2.94329 -0.00042 0.00000 -0.00932 -0.00912 -2.95241 D14 1.91326 -0.00005 0.00000 0.00420 0.00449 1.91775 D15 -2.71068 -0.00018 0.00000 -0.00464 -0.00474 -2.71543 D16 0.02406 -0.00063 0.00000 -0.01241 -0.01237 0.01168 D17 -0.11195 0.00020 0.00000 0.07184 0.07182 -0.04013 D18 2.63395 -0.00077 0.00000 0.02473 0.02525 2.65921 D19 -1.90122 -0.00035 0.00000 0.06325 0.06333 -1.83789 D20 -2.83284 0.00132 0.00000 0.09685 0.09636 -2.73647 D21 -0.08693 0.00035 0.00000 0.04974 0.04979 -0.03714 D22 1.66109 0.00077 0.00000 0.08825 0.08787 1.74896 D23 1.62714 0.00074 0.00000 0.10651 0.10618 1.73332 D24 -1.91014 -0.00023 0.00000 0.05939 0.05961 -1.85053 D25 -0.16213 0.00020 0.00000 0.09791 0.09769 -0.06443 D26 -3.12191 -0.00051 0.00000 -0.07233 -0.07239 3.08888 D27 1.03747 -0.00035 0.00000 -0.06836 -0.06822 0.96925 D28 -0.98264 0.00011 0.00000 -0.05792 -0.05778 -1.04041 D29 -1.11616 0.00000 0.00000 -0.06632 -0.06654 -1.18270 D30 3.04323 0.00015 0.00000 -0.06235 -0.06237 2.98086 D31 1.02312 0.00062 0.00000 -0.05191 -0.05193 0.97119 D32 1.03948 -0.00053 0.00000 -0.08080 -0.08116 0.95832 D33 -1.08432 -0.00038 0.00000 -0.07684 -0.07699 -1.16131 D34 -3.10443 0.00008 0.00000 -0.06639 -0.06655 3.11221 D35 -0.75916 -0.00091 0.00000 -0.08870 -0.08887 -0.84803 D36 -2.92220 -0.00031 0.00000 -0.08144 -0.08148 -3.00368 D37 1.34859 0.00007 0.00000 -0.07595 -0.07585 1.27274 D38 -2.89260 -0.00073 0.00000 -0.09012 -0.09016 -2.98276 D39 1.22755 -0.00013 0.00000 -0.08286 -0.08277 1.14478 D40 -0.78485 0.00025 0.00000 -0.07737 -0.07714 -0.86199 D41 1.37915 -0.00112 0.00000 -0.09189 -0.09210 1.28705 D42 -0.78389 -0.00052 0.00000 -0.08463 -0.08471 -0.86860 D43 -2.79629 -0.00014 0.00000 -0.07914 -0.07907 -2.87536 Item Value Threshold Converged? Maximum Force 0.005009 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.158642 0.001800 NO RMS Displacement 0.045996 0.001200 NO Predicted change in Energy=-6.124849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189552 1.223385 -0.053676 2 6 0 -0.652478 2.541740 -0.025941 3 1 0 -0.917891 0.410137 0.095864 4 1 0 -1.728821 2.716846 0.130817 5 6 0 1.217869 3.148872 1.829729 6 1 0 1.880821 4.014134 1.679645 7 1 0 0.308157 3.350553 2.413769 8 6 0 1.728544 1.865025 1.770129 9 1 0 2.791814 1.709072 1.534774 10 1 0 1.246985 1.052895 2.333570 11 6 0 1.162339 0.937173 -0.054366 12 1 0 1.504289 -0.094618 0.107216 13 1 0 1.883829 1.585996 -0.573953 14 6 0 0.227273 3.606566 0.016238 15 1 0 1.196233 3.565830 -0.504541 16 1 0 -0.145690 4.620663 0.216283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397544 0.000000 3 H 1.101913 2.151513 0.000000 4 H 2.152629 1.101703 2.445349 0.000000 5 C 3.039005 2.703761 3.881808 3.428692 0.000000 6 H 3.883185 3.390365 4.830108 4.136585 1.100322 7 H 3.295580 2.743936 3.939787 3.124537 1.099706 8 C 2.723428 3.058280 3.453039 3.919989 1.382969 9 H 3.412859 3.871991 4.185642 4.839715 2.153445 10 H 2.791352 3.375190 3.179175 4.059098 2.155881 11 C 1.381856 2.422602 2.151208 3.400049 2.905944 12 H 2.152235 3.408777 2.474241 4.284611 3.683656 13 H 2.168199 2.765252 3.111421 3.850553 2.943428 14 C 2.420369 1.381882 3.396307 2.151984 2.116487 15 H 2.758756 2.166923 3.845570 3.111333 2.371316 16 H 3.408269 2.153469 4.282443 2.477524 2.574621 6 7 8 9 10 6 H 0.000000 7 H 1.858103 0.000000 8 C 2.156397 2.153733 0.000000 9 H 2.482782 3.104133 1.100116 0.000000 10 H 3.098113 2.483358 1.099509 1.858800 0.000000 11 C 3.604261 3.556082 2.123741 2.403410 2.392236 12 H 4.415445 4.315105 2.579878 2.636084 2.517865 13 H 3.312788 3.810891 2.365732 2.299198 3.023815 14 C 2.380599 2.412518 2.891870 3.533172 3.595981 15 H 2.332446 3.058032 2.889674 3.186257 3.791081 16 H 2.572168 2.578391 3.677054 4.341049 4.376233 11 12 13 14 15 11 C 0.000000 12 H 1.098923 0.000000 13 H 1.100677 1.852703 0.000000 14 C 2.829309 3.916352 2.678657 0.000000 15 H 2.667142 3.723980 2.096986 1.100797 0.000000 16 H 3.918199 4.996819 3.735320 1.098868 1.852840 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 1.254698 -0.696630 -0.293832 2 6 0 1.257753 0.700815 -0.277493 3 1 0 1.838602 -1.211769 -1.073510 4 1 0 1.853932 1.233239 -1.035677 5 6 0 -1.446004 0.696715 -0.275087 6 1 0 -1.996115 1.282832 0.476280 7 1 0 -1.264464 1.210700 -1.230188 8 6 0 -1.467936 -0.685313 -0.229039 9 1 0 -2.005412 -1.197652 0.582678 10 1 0 -1.339088 -1.270275 -1.151069 11 6 0 0.386063 -1.421867 0.499284 12 1 0 0.271806 -2.503225 0.340406 13 1 0 0.098239 -1.070174 1.501761 14 6 0 0.380761 1.407336 0.523327 15 1 0 0.078504 1.026699 1.511006 16 1 0 0.271987 2.493292 0.395352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773442 3.8545028 2.4520351 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1835881857 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=883444. SCF Done: E(RAM1) = 0.111720898794 A.U. after 14 cycles Convg = 0.6263D-08 -V/T = 1.0052 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 0.000284783 -0.000209999 0.000141827 2 6 0.000150492 -0.000129989 -0.000095543 3 1 -0.000023203 -0.000023938 -0.000099050 4 1 -0.000014493 -0.000029201 0.000209553 5 6 0.000250968 -0.000155953 -0.000054131 6 1 0.000031067 -0.000107636 -0.000211931 7 1 0.000106863 0.000125872 0.000086824 8 6 -0.000336175 0.000288827 0.000163597 9 1 0.000005968 -0.000185700 0.000174000 10 1 -0.000147216 0.000008797 -0.000088590 11 6 -0.000201893 0.000161975 -0.000146547 12 1 0.000103348 0.000056750 -0.000024637 13 1 -0.000086120 0.000050795 -0.000056946 14 6 -0.000188363 0.000058534 -0.000142095 15 1 0.000110847 0.000106091 0.000150839 16 1 -0.000046873 -0.000015223 -0.000007171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336175 RMS 0.000142454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336421 RMS 0.000079008 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 23 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11216 0.00157 0.00894 0.01136 0.01357 Eigenvalues --- 0.01554 0.02111 0.02237 0.02771 0.02943 Eigenvalues --- 0.03378 0.03602 0.04008 0.04077 0.04742 Eigenvalues --- 0.04940 0.05072 0.05661 0.05815 0.06845 Eigenvalues --- 0.07142 0.07700 0.08022 0.10433 0.11339 Eigenvalues --- 0.12137 0.12584 0.13366 0.38588 0.38700 Eigenvalues --- 0.38714 0.38761 0.40151 0.40510 0.40653 Eigenvalues --- 0.41310 0.41782 0.42236 0.50160 0.56806 Eigenvalues --- 0.58833 0.79524 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D15 1 0.62844 0.56170 0.18731 0.15782 -0.15112 D20 D10 R8 R3 D12 1 -0.14993 0.14553 -0.14316 -0.12725 -0.12300 RFO step: Lambda0=2.111416155D-07 Lambda=-1.46403840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03197398 RMS(Int)= 0.00054120 Iteration 2 RMS(Cart)= 0.00068188 RMS(Int)= 0.00017942 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64098 -0.00001 0.00000 -0.00010 0.00001 2.64099 R2 2.08231 0.00002 0.00000 0.00000 0.00000 2.08231 R3 2.61133 -0.00034 0.00000 -0.00101 -0.00100 2.61033 R4 2.08192 0.00004 0.00000 0.00042 0.00042 2.08234 R5 2.61138 0.00005 0.00000 0.00069 0.00079 2.61217 R6 2.07931 -0.00004 0.00000 -0.00021 -0.00021 2.07910 R7 2.07814 -0.00002 0.00000 -0.00010 -0.00010 2.07804 R8 2.61343 -0.00027 0.00000 -0.00013 -0.00025 2.61319 R9 3.99958 -0.00003 0.00000 -0.00383 -0.00385 3.99573 R10 2.07892 -0.00001 0.00000 0.00012 0.00012 2.07904 R11 2.07777 0.00001 0.00000 0.00011 0.00011 2.07789 R12 4.01329 0.00006 0.00000 -0.00788 -0.00794 4.00535 R13 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R14 2.07998 0.00000 0.00000 0.00002 0.00002 2.08000 R15 2.08020 0.00002 0.00000 0.00013 0.00013 2.08033 R16 2.07656 0.00000 0.00000 -0.00011 -0.00011 2.07645 A1 2.06528 0.00001 0.00000 0.00082 0.00087 2.06615 A2 2.11701 -0.00001 0.00000 -0.00220 -0.00235 2.11466 A3 2.08731 0.00001 0.00000 0.00139 0.00147 2.08878 A4 2.06733 -0.00004 0.00000 -0.00168 -0.00167 2.06566 A5 2.11370 0.00004 0.00000 0.00168 0.00161 2.11532 A6 2.08882 0.00000 0.00000 -0.00087 -0.00084 2.08798 A7 2.01157 0.00001 0.00000 0.00094 0.00093 2.01250 A8 2.09630 0.00001 0.00000 -0.00268 -0.00266 2.09364 A9 1.56586 -0.00003 0.00000 0.00853 0.00891 1.57477 A10 2.09278 -0.00001 0.00000 0.00109 0.00116 2.09395 A11 1.59902 -0.00001 0.00000 -0.01198 -0.01166 1.58736 A12 1.91416 0.00002 0.00000 0.00488 0.00405 1.91821 A13 2.09175 0.00001 0.00000 0.00325 0.00331 2.09507 A14 2.09657 0.00004 0.00000 -0.00044 -0.00043 2.09613 A15 1.92214 0.00003 0.00000 -0.00107 -0.00193 1.92020 A16 2.01333 -0.00004 0.00000 -0.00335 -0.00334 2.00999 A17 1.58275 -0.00004 0.00000 -0.01270 -0.01238 1.57037 A18 1.57157 -0.00001 0.00000 0.01447 0.01485 1.58642 A19 1.74153 -0.00008 0.00000 -0.01196 -0.01235 1.72919 A20 2.09303 -0.00003 0.00000 -0.00007 0.00002 2.09304 A21 2.11697 0.00005 0.00000 0.00034 0.00034 2.11732 A22 1.77310 0.00001 0.00000 0.00330 0.00354 1.77664 A23 1.54404 0.00007 0.00000 0.00908 0.00910 1.55314 A24 2.00304 -0.00001 0.00000 -0.00004 -0.00009 2.00295 A25 1.72894 -0.00011 0.00000 0.00332 0.00297 1.73191 A26 2.11464 0.00001 0.00000 0.00108 0.00109 2.11574 A27 2.09508 0.00006 0.00000 -0.00022 -0.00018 2.09491 A28 1.55618 -0.00001 0.00000 -0.00479 -0.00477 1.55140 A29 1.77465 0.00001 0.00000 0.00051 0.00076 1.77540 A30 2.00318 -0.00003 0.00000 -0.00058 -0.00060 2.00258 D1 -0.01398 0.00007 0.00000 0.02115 0.02114 0.00717 D2 2.95224 0.00005 0.00000 0.01547 0.01534 2.96759 D3 -2.97842 0.00005 0.00000 0.02094 0.02104 -2.95738 D4 -0.01220 0.00003 0.00000 0.01525 0.01524 0.00304 D5 1.03606 0.00003 0.00000 0.00648 0.00621 1.04227 D6 2.94790 -0.00002 0.00000 0.00242 0.00226 2.95017 D7 -0.60784 -0.00001 0.00000 0.00304 0.00300 -0.60484 D8 -1.92619 0.00001 0.00000 0.00632 0.00618 -1.92002 D9 -0.01434 -0.00004 0.00000 0.00227 0.00223 -0.01212 D10 2.71310 -0.00003 0.00000 0.00289 0.00296 2.71606 D11 -1.04634 -0.00005 0.00000 -0.00210 -0.00185 -1.04819 D12 0.60367 -0.00013 0.00000 -0.00550 -0.00545 0.59822 D13 -2.95241 -0.00002 0.00000 -0.00486 -0.00469 -2.95710 D14 1.91775 -0.00007 0.00000 -0.00793 -0.00780 1.90995 D15 -2.71543 -0.00015 0.00000 -0.01133 -0.01140 -2.72683 D16 0.01168 -0.00004 0.00000 -0.01069 -0.01064 0.00104 D17 -0.04013 0.00007 0.00000 0.04110 0.04110 0.00096 D18 2.65921 0.00008 0.00000 0.03888 0.03909 2.69830 D19 -1.83789 0.00010 0.00000 0.05617 0.05631 -1.78157 D20 -2.73647 0.00005 0.00000 0.04252 0.04231 -2.69417 D21 -0.03714 0.00006 0.00000 0.04030 0.04031 0.00317 D22 1.74896 0.00008 0.00000 0.05759 0.05753 1.80648 D23 1.73332 0.00006 0.00000 0.05375 0.05367 1.78699 D24 -1.85053 0.00006 0.00000 0.05153 0.05167 -1.79886 D25 -0.06443 0.00009 0.00000 0.06882 0.06889 0.00445 D26 3.08888 -0.00010 0.00000 -0.05359 -0.05355 3.03533 D27 0.96925 -0.00011 0.00000 -0.05410 -0.05405 0.91520 D28 -1.04041 -0.00007 0.00000 -0.05249 -0.05244 -1.09286 D29 -1.18270 -0.00010 0.00000 -0.05250 -0.05252 -1.23522 D30 2.98086 -0.00010 0.00000 -0.05301 -0.05301 2.92784 D31 0.97119 -0.00006 0.00000 -0.05140 -0.05141 0.91978 D32 0.95832 -0.00011 0.00000 -0.05533 -0.05535 0.90296 D33 -1.16131 -0.00011 0.00000 -0.05584 -0.05585 -1.21716 D34 3.11221 -0.00007 0.00000 -0.05423 -0.05424 3.05796 D35 -0.84803 -0.00017 0.00000 -0.06223 -0.06214 -0.91017 D36 -3.00368 -0.00011 0.00000 -0.05897 -0.05893 -3.06261 D37 1.27274 -0.00011 0.00000 -0.06109 -0.06108 1.21165 D38 -2.98276 -0.00016 0.00000 -0.05991 -0.05990 -3.04266 D39 1.14478 -0.00010 0.00000 -0.05666 -0.05669 1.08808 D40 -0.86199 -0.00011 0.00000 -0.05877 -0.05884 -0.92083 D41 1.28705 -0.00012 0.00000 -0.05668 -0.05657 1.23048 D42 -0.86860 -0.00006 0.00000 -0.05342 -0.05336 -0.92196 D43 -2.87536 -0.00007 0.00000 -0.05553 -0.05551 -2.93088 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.126893 0.001800 NO RMS Displacement 0.031984 0.001200 NO Predicted change in Energy=-7.909318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178217 1.218155 -0.058744 2 6 0 -0.653841 2.531591 -0.016104 3 1 0 -0.898042 0.395625 0.080936 4 1 0 -1.729127 2.693241 0.162418 5 6 0 1.235218 3.156872 1.816898 6 1 0 1.926327 3.994220 1.638910 7 1 0 0.341195 3.402776 2.408075 8 6 0 1.702588 1.855940 1.779708 9 1 0 2.764950 1.658103 1.573196 10 1 0 1.179836 1.066017 2.338104 11 6 0 1.176491 0.948296 -0.061991 12 1 0 1.530654 -0.081388 0.085807 13 1 0 1.890948 1.612910 -0.571257 14 6 0 0.214278 3.606660 0.020716 15 1 0 1.178848 3.579650 -0.509169 16 1 0 -0.168386 4.615599 0.228057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397551 0.000000 3 H 1.101913 2.152069 0.000000 4 H 2.151769 1.101926 2.444664 0.000000 5 C 3.045399 2.705442 3.897287 3.426309 0.000000 6 H 3.875264 3.396412 4.832621 4.151496 1.100211 7 H 3.335798 2.761467 3.999280 3.135705 1.099652 8 C 2.706309 3.038783 3.432437 3.885019 1.382839 9 H 3.393968 3.870011 4.151891 4.822710 2.155407 10 H 2.759046 3.324541 3.140352 3.980393 2.155550 11 C 1.381329 2.420546 2.151641 3.396735 2.900256 12 H 2.151732 3.407355 2.475102 4.281426 3.683788 13 H 2.167936 2.761905 3.112170 3.848420 2.918405 14 C 2.421842 1.382302 3.398768 2.152031 2.114449 15 H 2.760646 2.168015 3.847039 3.113369 2.364849 16 H 3.409541 2.153687 4.285116 2.477030 2.573403 6 7 8 9 10 6 H 0.000000 7 H 1.858511 0.000000 8 C 2.154559 2.154283 0.000000 9 H 2.482952 3.100886 1.100181 0.000000 10 H 3.101692 2.483677 1.099570 1.856943 0.000000 11 C 3.568329 3.580980 2.119541 2.387648 2.402983 12 H 4.379414 4.352831 2.579167 2.600316 2.551952 13 H 3.249111 3.805492 2.370987 2.316160 3.044528 14 C 2.387439 2.399408 2.893810 3.565528 3.571757 15 H 2.311890 3.040273 2.912806 3.247199 3.798067 16 H 2.600854 2.546192 3.677483 4.377287 4.343907 11 12 13 14 15 11 C 0.000000 12 H 1.098875 0.000000 13 H 1.100687 1.852618 0.000000 14 C 2.828354 3.916475 2.671458 0.000000 15 H 2.669081 3.725716 2.092607 1.100865 0.000000 16 H 3.916877 4.996865 3.727720 1.098809 1.852493 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 1.274168 -0.661970 -0.286728 2 6 0 1.229889 0.734879 -0.288272 3 1 0 1.877671 -1.167742 -1.057566 4 1 0 1.794838 1.275508 -1.064669 5 6 0 -1.473951 0.649889 -0.250288 6 1 0 -2.035414 1.179548 0.533729 7 1 0 -1.337664 1.206850 -1.188614 8 6 0 -1.431039 -0.732277 -0.254801 9 1 0 -1.958654 -1.302199 0.524436 10 1 0 -1.257821 -1.275536 -1.194971 11 6 0 0.426839 -1.403063 0.513825 12 1 0 0.349492 -2.489949 0.371618 13 1 0 0.121970 -1.045517 1.509178 14 6 0 0.339398 1.423939 0.513589 15 1 0 0.056813 1.046075 1.508208 16 1 0 0.196945 2.504586 0.374700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3737768 3.8689502 2.4595160 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2438235492 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=883444. SCF Done: E(RAM1) = 0.111663206198 A.U. after 13 cycles Convg = 0.7462D-08 -V/T = 1.0052 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 -0.000993344 0.000614903 -0.000066401 2 6 -0.000108511 -0.000104751 0.000027195 3 1 0.000047797 0.000017429 0.000032270 4 1 0.000018610 0.000055980 -0.000319280 5 6 -0.000230007 0.000344553 -0.000079952 6 1 0.000081592 0.000067765 0.000165374 7 1 0.000018697 0.000051204 0.000103679 8 6 0.000499156 -0.000831222 -0.000283258 9 1 0.000137818 0.000150443 0.000082802 10 1 -0.000130300 0.000098764 0.000101652 11 6 0.000619590 -0.000163188 0.000250036 12 1 0.000145378 -0.000010325 0.000024966 13 1 0.000016420 0.000012500 0.000012918 14 6 0.000076485 -0.000405221 0.000183371 15 1 -0.000152942 0.000096972 -0.000306381 16 1 -0.000046439 0.000004194 0.000071008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993344 RMS 0.000276550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000935256 RMS 0.000155420 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11244 0.00160 0.00962 0.01136 0.01359 Eigenvalues --- 0.01589 0.02121 0.02278 0.02794 0.02987 Eigenvalues --- 0.03383 0.03606 0.04025 0.04186 0.04740 Eigenvalues --- 0.04957 0.05070 0.05672 0.05803 0.06847 Eigenvalues --- 0.07176 0.07738 0.08058 0.10459 0.11410 Eigenvalues --- 0.12158 0.12619 0.13348 0.38589 0.38699 Eigenvalues --- 0.38716 0.38762 0.40156 0.40518 0.40658 Eigenvalues --- 0.41314 0.41786 0.42236 0.50239 0.56867 Eigenvalues --- 0.58957 0.79603 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D20 1 0.62517 0.56368 0.18506 0.16045 -0.15528 D15 D10 R8 D12 R3 1 -0.15034 0.14829 -0.14324 -0.12407 -0.12297 RFO step: Lambda0=8.061454763D-07 Lambda=-2.32596047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456734 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64099 -0.00032 0.00000 -0.00060 -0.00060 2.64039 R2 2.08231 -0.00004 0.00000 -0.00016 -0.00016 2.08216 R3 2.61033 0.00094 0.00000 0.00144 0.00144 2.61177 R4 2.08234 -0.00006 0.00000 -0.00016 -0.00016 2.08218 R5 2.61217 -0.00012 0.00000 -0.00080 -0.00081 2.61137 R6 2.07910 0.00008 0.00000 0.00013 0.00013 2.07922 R7 2.07804 0.00005 0.00000 -0.00003 -0.00003 2.07801 R8 2.61319 0.00054 0.00000 0.00043 0.00043 2.61362 R9 3.99573 0.00027 0.00000 0.01053 0.01053 4.00626 R10 2.07904 0.00009 0.00000 0.00012 0.00012 2.07916 R11 2.07789 0.00004 0.00000 0.00015 0.00015 2.07804 R12 4.00535 -0.00012 0.00000 -0.00078 -0.00078 4.00457 R13 2.07657 0.00006 0.00000 -0.00007 -0.00007 2.07650 R14 2.08000 0.00001 0.00000 0.00012 0.00012 2.08011 R15 2.08033 0.00001 0.00000 -0.00010 -0.00010 2.08023 R16 2.07645 0.00003 0.00000 0.00030 0.00030 2.07674 A1 2.06615 0.00003 0.00000 0.00056 0.00056 2.06671 A2 2.11466 -0.00001 0.00000 0.00023 0.00023 2.11489 A3 2.08878 -0.00002 0.00000 -0.00090 -0.00090 2.08788 A4 2.06566 0.00009 0.00000 0.00098 0.00098 2.06664 A5 2.11532 -0.00012 0.00000 -0.00085 -0.00086 2.11445 A6 2.08798 0.00004 0.00000 0.00057 0.00057 2.08855 A7 2.01250 -0.00003 0.00000 -0.00114 -0.00114 2.01135 A8 2.09364 -0.00006 0.00000 0.00038 0.00038 2.09402 A9 1.57477 0.00013 0.00000 -0.00060 -0.00060 1.57417 A10 2.09395 0.00004 0.00000 0.00133 0.00133 2.09527 A11 1.58736 -0.00001 0.00000 -0.00248 -0.00247 1.58489 A12 1.91821 -0.00002 0.00000 0.00139 0.00138 1.91959 A13 2.09507 -0.00001 0.00000 -0.00108 -0.00107 2.09399 A14 2.09613 -0.00012 0.00000 -0.00237 -0.00238 2.09376 A15 1.92020 -0.00019 0.00000 -0.00282 -0.00282 1.91738 A16 2.00999 0.00010 0.00000 0.00321 0.00321 2.01320 A17 1.57037 0.00015 0.00000 0.00400 0.00400 1.57437 A18 1.58642 0.00016 0.00000 0.00028 0.00027 1.58669 A19 1.72919 0.00024 0.00000 0.00596 0.00596 1.73515 A20 2.09304 0.00010 0.00000 0.00180 0.00181 2.09485 A21 2.11732 -0.00009 0.00000 -0.00137 -0.00136 2.11595 A22 1.77664 -0.00016 0.00000 -0.00409 -0.00410 1.77254 A23 1.55314 -0.00009 0.00000 -0.00295 -0.00295 1.55018 A24 2.00295 -0.00002 0.00000 -0.00027 -0.00028 2.00267 A25 1.73191 0.00031 0.00000 0.00341 0.00340 1.73532 A26 2.11574 0.00001 0.00000 0.00083 0.00082 2.11656 A27 2.09491 -0.00013 0.00000 -0.00094 -0.00093 2.09397 A28 1.55140 0.00001 0.00000 0.00014 0.00014 1.55154 A29 1.77540 -0.00006 0.00000 -0.00224 -0.00224 1.77316 A30 2.00258 0.00002 0.00000 -0.00044 -0.00044 2.00214 D1 0.00717 -0.00003 0.00000 -0.00814 -0.00814 -0.00098 D2 2.96759 0.00001 0.00000 -0.00369 -0.00369 2.96389 D3 -2.95738 -0.00001 0.00000 -0.00738 -0.00738 -2.96476 D4 0.00304 0.00003 0.00000 -0.00293 -0.00293 0.00012 D5 1.04227 0.00000 0.00000 0.00134 0.00134 1.04361 D6 2.95017 0.00001 0.00000 0.00102 0.00102 2.95119 D7 -0.60484 -0.00002 0.00000 0.00143 0.00143 -0.60341 D8 -1.92002 0.00002 0.00000 0.00197 0.00197 -1.91805 D9 -0.01212 0.00003 0.00000 0.00165 0.00165 -0.01047 D10 2.71606 0.00000 0.00000 0.00206 0.00206 2.71812 D11 -1.04819 0.00010 0.00000 0.00658 0.00658 -1.04161 D12 0.59822 0.00030 0.00000 0.00903 0.00903 0.60724 D13 -2.95710 0.00001 0.00000 0.00738 0.00737 -2.94973 D14 1.90995 0.00014 0.00000 0.01113 0.01113 1.92107 D15 -2.72683 0.00034 0.00000 0.01358 0.01358 -2.71325 D16 0.00104 0.00005 0.00000 0.01192 0.01192 0.01296 D17 0.00096 -0.00002 0.00000 0.00077 0.00077 0.00173 D18 2.69830 -0.00008 0.00000 0.00094 0.00094 2.69924 D19 -1.78157 -0.00007 0.00000 -0.00184 -0.00184 -1.78342 D20 -2.69417 0.00010 0.00000 -0.00038 -0.00038 -2.69455 D21 0.00317 0.00004 0.00000 -0.00021 -0.00021 0.00296 D22 1.80648 0.00005 0.00000 -0.00299 -0.00299 1.80349 D23 1.78699 0.00011 0.00000 0.00113 0.00112 1.78812 D24 -1.79886 0.00005 0.00000 0.00130 0.00130 -1.79756 D25 0.00445 0.00006 0.00000 -0.00148 -0.00149 0.00297 D26 3.03533 0.00006 0.00000 -0.00044 -0.00044 3.03489 D27 0.91520 0.00003 0.00000 -0.00157 -0.00157 0.91364 D28 -1.09286 0.00001 0.00000 -0.00097 -0.00098 -1.09383 D29 -1.23522 0.00004 0.00000 -0.00162 -0.00162 -1.23684 D30 2.92784 0.00000 0.00000 -0.00275 -0.00275 2.92509 D31 0.91978 -0.00001 0.00000 -0.00216 -0.00216 0.91762 D32 0.90296 0.00008 0.00000 -0.00091 -0.00092 0.90205 D33 -1.21716 0.00004 0.00000 -0.00204 -0.00205 -1.21921 D34 3.05796 0.00003 0.00000 -0.00145 -0.00145 3.05651 D35 -0.91017 0.00015 0.00000 0.00316 0.00315 -0.90702 D36 -3.06261 0.00000 0.00000 0.00045 0.00046 -3.06216 D37 1.21165 0.00006 0.00000 0.00171 0.00170 1.21335 D38 -3.04266 0.00014 0.00000 0.00325 0.00325 -3.03941 D39 1.08808 0.00000 0.00000 0.00055 0.00056 1.08864 D40 -0.92083 0.00006 0.00000 0.00180 0.00180 -0.91903 D41 1.23048 0.00004 0.00000 -0.00003 -0.00003 1.23045 D42 -0.92196 -0.00011 0.00000 -0.00273 -0.00273 -0.92469 D43 -2.93088 -0.00005 0.00000 -0.00148 -0.00149 -2.93236 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.026568 0.001800 NO RMS Displacement 0.004566 0.001200 NO Predicted change in Energy=-1.123993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180960 1.219023 -0.059567 2 6 0 -0.656868 2.532125 -0.020316 3 1 0 -0.900284 0.396245 0.080582 4 1 0 -1.733517 2.694690 0.148359 5 6 0 1.239198 3.154593 1.818473 6 1 0 1.928959 3.992877 1.639250 7 1 0 0.345215 3.401044 2.409452 8 6 0 1.707892 1.853896 1.781199 9 1 0 2.770575 1.658213 1.573963 10 1 0 1.184379 1.065220 2.340801 11 6 0 1.174498 0.949007 -0.059280 12 1 0 1.530155 -0.079909 0.090002 13 1 0 1.889160 1.614372 -0.567409 14 6 0 0.211565 3.606265 0.020016 15 1 0 1.175184 3.582253 -0.511631 16 1 0 -0.171427 4.614356 0.231665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397235 0.000000 3 H 1.101831 2.152072 0.000000 4 H 2.152036 1.101840 2.445755 0.000000 5 C 3.048002 2.713609 3.899504 3.440614 0.000000 6 H 3.877113 3.402125 4.834235 4.161944 1.100278 7 H 3.336784 2.768205 4.000465 3.151603 1.099635 8 C 2.712793 3.049187 3.437940 3.900820 1.383068 9 H 3.401892 3.879795 4.159081 4.836680 2.155006 10 H 2.765786 3.334197 3.146735 3.997010 2.154370 11 C 1.382091 2.421091 2.151703 3.398098 2.897369 12 H 2.153488 3.408513 2.476660 4.284082 3.678896 13 H 2.167857 2.761131 3.112029 3.847493 2.913274 14 C 2.420606 1.381875 3.397661 2.151926 2.120020 15 H 2.761946 2.168081 3.848237 3.111896 2.369890 16 H 3.407813 2.152866 4.283283 2.476324 2.576573 6 7 8 9 10 6 H 0.000000 7 H 1.857881 0.000000 8 C 2.155054 2.155285 0.000000 9 H 2.482586 3.101269 1.100242 0.000000 10 H 3.101249 2.482938 1.099650 1.858951 0.000000 11 C 3.566421 3.576986 2.119126 2.391217 2.402913 12 H 4.375706 4.347524 2.575139 2.600356 2.548917 13 H 3.244721 3.799693 2.367740 2.316093 3.042363 14 C 2.391826 2.401954 2.900268 3.571860 3.576216 15 H 2.315833 3.042106 2.920286 3.255289 3.804197 16 H 2.603681 2.545938 3.681444 4.381314 4.345461 11 12 13 14 15 11 C 0.000000 12 H 1.098839 0.000000 13 H 1.100749 1.852475 0.000000 14 C 2.827462 3.915540 2.669650 0.000000 15 H 2.671817 3.728190 2.094142 1.100811 0.000000 16 H 3.915474 4.995155 3.726183 1.098966 1.852319 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 1.250376 -0.708351 -0.285881 2 6 0 1.261872 0.688837 -0.286771 3 1 0 1.834107 -1.237953 -1.055824 4 1 0 1.855009 1.207712 -1.056840 5 6 0 -1.451470 0.702013 -0.251060 6 1 0 -1.991332 1.254807 0.532253 7 1 0 -1.293474 1.252843 -1.189581 8 6 0 -1.462081 -0.681013 -0.253083 9 1 0 -2.011724 -1.227691 0.527666 10 1 0 -1.309601 -1.230039 -1.193588 11 6 0 0.372015 -1.416067 0.512739 12 1 0 0.251247 -2.499107 0.371723 13 1 0 0.079209 -1.045405 1.506984 14 6 0 0.395276 1.411299 0.511125 15 1 0 0.099054 1.048643 1.507377 16 1 0 0.291586 2.495883 0.367416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788171 3.8547217 2.4529718 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1905662062 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=883444. SCF Done: E(RAM1) = 0.111656140751 A.U. after 13 cycles Convg = 0.6059D-08 -V/T = 1.0052 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 0.000308264 -0.000332418 0.000083096 2 6 0.000048238 0.000132681 0.000062060 3 1 -0.000020337 0.000001140 -0.000046936 4 1 0.000016636 0.000009916 0.000037350 5 6 0.000065204 -0.000005055 -0.000054799 6 1 -0.000013781 -0.000033914 -0.000014919 7 1 -0.000017208 -0.000078864 -0.000027920 8 6 -0.000270323 0.000251895 -0.000093292 9 1 -0.000062931 -0.000055543 0.000006686 10 1 0.000096747 -0.000039188 -0.000010382 11 6 -0.000097576 0.000050882 0.000092453 12 1 -0.000044760 -0.000037489 -0.000037281 13 1 -0.000001192 -0.000021402 -0.000074307 14 6 -0.000010728 0.000245753 -0.000006173 15 1 -0.000008394 -0.000069946 0.000099193 16 1 0.000012142 -0.000018449 -0.000014829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332418 RMS 0.000104837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000278561 RMS 0.000064531 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11229 0.00164 0.00669 0.01145 0.01350 Eigenvalues --- 0.01561 0.02126 0.02286 0.02819 0.03101 Eigenvalues --- 0.03384 0.03628 0.04014 0.04551 0.04736 Eigenvalues --- 0.04965 0.05076 0.05682 0.05846 0.06851 Eigenvalues --- 0.07209 0.07762 0.08118 0.10462 0.11623 Eigenvalues --- 0.12245 0.12734 0.13364 0.38589 0.38699 Eigenvalues --- 0.38718 0.38764 0.40160 0.40540 0.40665 Eigenvalues --- 0.41323 0.41795 0.42235 0.50397 0.56931 Eigenvalues --- 0.59150 0.79706 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D20 1 0.62255 0.56193 0.18415 0.16202 -0.15950 D15 D10 R8 D12 R3 1 -0.15372 0.14760 -0.14425 -0.12928 -0.12372 RFO step: Lambda0=1.710794041D-08 Lambda=-3.10845850D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176477 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 0.00028 0.00000 0.00040 0.00040 2.64079 R2 2.08216 0.00001 0.00000 0.00005 0.00005 2.08221 R3 2.61177 -0.00024 0.00000 -0.00055 -0.00055 2.61122 R4 2.08218 -0.00001 0.00000 0.00005 0.00005 2.08223 R5 2.61137 0.00003 0.00000 -0.00010 -0.00010 2.61127 R6 2.07922 -0.00003 0.00000 -0.00009 -0.00009 2.07913 R7 2.07801 -0.00002 0.00000 0.00000 0.00000 2.07801 R8 2.61362 -0.00014 0.00000 -0.00046 -0.00046 2.61316 R9 4.00626 -0.00016 0.00000 -0.00126 -0.00126 4.00500 R10 2.07916 -0.00005 0.00000 -0.00001 -0.00001 2.07914 R11 2.07804 -0.00002 0.00000 -0.00003 -0.00003 2.07801 R12 4.00457 -0.00006 0.00000 0.00071 0.00071 4.00527 R13 2.07650 0.00002 0.00000 0.00010 0.00010 2.07661 R14 2.08011 0.00002 0.00000 0.00006 0.00006 2.08018 R15 2.08023 -0.00005 0.00000 -0.00011 -0.00011 2.08012 R16 2.07674 -0.00002 0.00000 -0.00015 -0.00015 2.07660 A1 2.06671 -0.00002 0.00000 -0.00047 -0.00047 2.06624 A2 2.11489 0.00000 0.00000 0.00027 0.00027 2.11516 A3 2.08788 0.00002 0.00000 0.00033 0.00033 2.08822 A4 2.06664 -0.00003 0.00000 -0.00041 -0.00041 2.06624 A5 2.11445 0.00010 0.00000 0.00101 0.00101 2.11546 A6 2.08855 -0.00007 0.00000 -0.00057 -0.00057 2.08798 A7 2.01135 0.00003 0.00000 0.00075 0.00075 2.01211 A8 2.09402 0.00002 0.00000 0.00023 0.00023 2.09425 A9 1.57417 -0.00003 0.00000 -0.00013 -0.00013 1.57404 A10 2.09527 -0.00005 0.00000 -0.00084 -0.00084 2.09443 A11 1.58489 0.00001 0.00000 0.00066 0.00066 1.58555 A12 1.91959 0.00002 0.00000 -0.00068 -0.00068 1.91891 A13 2.09399 0.00000 0.00000 0.00030 0.00030 2.09430 A14 2.09376 0.00004 0.00000 0.00102 0.00102 2.09477 A15 1.91738 0.00015 0.00000 0.00163 0.00163 1.91901 A16 2.01320 -0.00005 0.00000 -0.00132 -0.00132 2.01188 A17 1.57437 -0.00007 0.00000 -0.00094 -0.00094 1.57343 A18 1.58669 -0.00008 0.00000 -0.00106 -0.00106 1.58562 A19 1.73515 -0.00016 0.00000 -0.00164 -0.00164 1.73351 A20 2.09485 -0.00002 0.00000 -0.00036 -0.00036 2.09449 A21 2.11595 0.00001 0.00000 0.00003 0.00003 2.11598 A22 1.77254 0.00012 0.00000 0.00152 0.00152 1.77406 A23 1.55018 0.00008 0.00000 0.00097 0.00097 1.55116 A24 2.00267 0.00000 0.00000 0.00006 0.00006 2.00273 A25 1.73532 -0.00016 0.00000 -0.00136 -0.00136 1.73396 A26 2.11656 -0.00003 0.00000 -0.00065 -0.00066 2.11591 A27 2.09397 0.00005 0.00000 0.00041 0.00041 2.09438 A28 1.55154 0.00001 0.00000 -0.00067 -0.00068 1.55086 A29 1.77316 0.00006 0.00000 0.00073 0.00073 1.77389 A30 2.00214 0.00001 0.00000 0.00077 0.00077 2.00291 D1 -0.00098 0.00000 0.00000 -0.00014 -0.00014 -0.00112 D2 2.96389 -0.00001 0.00000 0.00001 0.00001 2.96390 D3 -2.96476 -0.00002 0.00000 -0.00106 -0.00106 -2.96581 D4 0.00012 -0.00003 0.00000 -0.00090 -0.00090 -0.00079 D5 1.04361 -0.00002 0.00000 -0.00024 -0.00024 1.04336 D6 2.95119 0.00001 0.00000 0.00037 0.00037 2.95155 D7 -0.60341 -0.00002 0.00000 -0.00039 -0.00039 -0.60379 D8 -1.91805 -0.00004 0.00000 -0.00108 -0.00108 -1.91913 D9 -0.01047 -0.00001 0.00000 -0.00048 -0.00048 -0.01094 D10 2.71812 -0.00004 0.00000 -0.00123 -0.00123 2.71689 D11 -1.04161 -0.00001 0.00000 -0.00072 -0.00072 -1.04233 D12 0.60724 -0.00009 0.00000 -0.00250 -0.00250 0.60474 D13 -2.94973 0.00001 0.00000 -0.00085 -0.00085 -2.95058 D14 1.92107 -0.00001 0.00000 -0.00054 -0.00054 1.92053 D15 -2.71325 -0.00009 0.00000 -0.00233 -0.00233 -2.71558 D16 0.01296 0.00001 0.00000 -0.00068 -0.00068 0.01228 D17 0.00173 0.00001 0.00000 -0.00196 -0.00196 -0.00023 D18 2.69924 -0.00002 0.00000 -0.00229 -0.00229 2.69695 D19 -1.78342 -0.00001 0.00000 -0.00202 -0.00202 -1.78544 D20 -2.69455 -0.00001 0.00000 -0.00252 -0.00252 -2.69707 D21 0.00296 -0.00003 0.00000 -0.00285 -0.00285 0.00011 D22 1.80349 -0.00002 0.00000 -0.00257 -0.00257 1.80091 D23 1.78812 -0.00001 0.00000 -0.00246 -0.00246 1.78565 D24 -1.79756 -0.00004 0.00000 -0.00279 -0.00279 -1.80035 D25 0.00297 -0.00002 0.00000 -0.00252 -0.00252 0.00045 D26 3.03489 -0.00003 0.00000 0.00190 0.00190 3.03679 D27 0.91364 0.00001 0.00000 0.00279 0.00279 0.91643 D28 -1.09383 -0.00001 0.00000 0.00210 0.00210 -1.09173 D29 -1.23684 0.00000 0.00000 0.00266 0.00265 -1.23418 D30 2.92509 0.00004 0.00000 0.00355 0.00355 2.92864 D31 0.91762 0.00002 0.00000 0.00286 0.00285 0.92048 D32 0.90205 -0.00005 0.00000 0.00186 0.00186 0.90391 D33 -1.21921 -0.00001 0.00000 0.00276 0.00276 -1.21645 D34 3.05651 -0.00003 0.00000 0.00206 0.00206 3.05857 D35 -0.90702 -0.00003 0.00000 0.00205 0.00205 -0.90497 D36 -3.06216 0.00001 0.00000 0.00251 0.00251 -3.05964 D37 1.21335 -0.00002 0.00000 0.00213 0.00213 1.21548 D38 -3.03941 -0.00004 0.00000 0.00175 0.00175 -3.03766 D39 1.08864 0.00000 0.00000 0.00221 0.00221 1.09085 D40 -0.91903 -0.00003 0.00000 0.00182 0.00182 -0.91721 D41 1.23045 0.00001 0.00000 0.00310 0.00310 1.23355 D42 -0.92469 0.00005 0.00000 0.00356 0.00356 -0.92112 D43 -2.93236 0.00003 0.00000 0.00318 0.00318 -2.92919 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004847 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-1.545781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180430 1.218931 -0.058543 2 6 0 -0.655571 2.532550 -0.019720 3 1 0 -0.900636 0.396990 0.082179 4 1 0 -1.732189 2.695422 0.149035 5 6 0 1.237699 3.155038 1.818916 6 1 0 1.926563 3.994354 1.641388 7 1 0 0.342650 3.398848 2.409381 8 6 0 1.707597 1.855077 1.780256 9 1 0 2.770192 1.660293 1.571763 10 1 0 1.186431 1.064805 2.339766 11 6 0 1.174505 0.947785 -0.059558 12 1 0 1.529059 -0.081564 0.089774 13 1 0 1.889192 1.611963 -0.569274 14 6 0 0.212437 3.606990 0.019960 15 1 0 1.176781 3.581543 -0.510181 16 1 0 -0.170558 4.615245 0.230418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397448 0.000000 3 H 1.101856 2.151989 0.000000 4 H 2.151992 1.101867 2.445146 0.000000 5 C 3.047039 2.711558 3.898148 3.438020 0.000000 6 H 3.877132 3.400525 4.833757 4.159424 1.100228 7 H 3.334111 2.765403 3.996596 3.147845 1.099638 8 C 2.711182 3.046875 3.436911 3.898614 1.382822 9 H 3.399833 3.876790 4.158097 4.833951 2.154967 10 H 2.764769 3.333830 3.146191 3.997068 2.154759 11 C 1.381799 2.421207 2.151667 3.398031 2.899073 12 H 2.153053 3.408546 2.476386 4.283795 3.681089 13 H 2.167638 2.761396 3.111863 3.847629 2.917015 14 C 2.421432 1.381823 3.398074 2.151555 2.119355 15 H 2.761871 2.167591 3.848107 3.111572 2.368610 16 H 3.408598 2.153004 4.283533 2.476092 2.576571 6 7 8 9 10 6 H 0.000000 7 H 1.858284 0.000000 8 C 2.154933 2.154555 0.000000 9 H 2.482821 3.101151 1.100235 0.000000 10 H 3.101255 2.482856 1.099634 1.858153 0.000000 11 C 3.569368 3.577059 2.119500 2.390626 2.402205 12 H 4.379340 4.347576 2.576855 2.602070 2.548336 13 H 3.250263 3.802254 2.369045 2.315715 3.042330 14 C 2.391090 2.402002 2.898853 3.569291 3.576713 15 H 2.315564 3.041874 2.916943 3.250332 3.802139 16 H 2.602741 2.547721 3.680760 4.379379 4.346998 11 12 13 14 15 11 C 0.000000 12 H 1.098894 0.000000 13 H 1.100783 1.852586 0.000000 14 C 2.829006 3.917116 2.671860 0.000000 15 H 2.672031 3.728592 2.095296 1.100752 0.000000 16 H 3.917084 4.996848 3.728509 1.098888 1.852660 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 1.255409 -0.698014 -0.286700 2 6 0 1.254680 0.699433 -0.286446 3 1 0 1.843491 -1.221419 -1.057604 4 1 0 1.843090 1.223727 -1.056512 5 6 0 -1.456643 0.690515 -0.251882 6 1 0 -2.001813 1.239906 0.530077 7 1 0 -1.301821 1.240677 -1.191327 8 6 0 -1.455547 -0.692307 -0.252151 9 1 0 -1.999654 -1.242914 0.529704 10 1 0 -1.299777 -1.242178 -1.191605 11 6 0 0.384764 -1.414209 0.512307 12 1 0 0.274000 -2.498244 0.370299 13 1 0 0.090359 -1.047365 1.507532 14 6 0 0.382804 1.414796 0.512004 15 1 0 0.088662 1.047930 1.507266 16 1 0 0.270658 2.498603 0.369383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760002 3.8583317 2.4538389 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1978102989 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=883444. SCF Done: E(RAM1) = 0.111654746339 A.U. after 12 cycles Convg = 0.3555D-08 -V/T = 1.0052 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 0.000020657 -0.000049973 -0.000016373 2 6 -0.000095813 0.000084352 0.000005025 3 1 0.000001929 0.000000204 -0.000010138 4 1 0.000004303 -0.000009221 0.000034931 5 6 -0.000002179 0.000005518 0.000059340 6 1 -0.000016951 -0.000002551 -0.000009530 7 1 -0.000001112 0.000015843 -0.000001076 8 6 0.000070270 -0.000034264 0.000020452 9 1 -0.000003413 0.000006676 0.000006387 10 1 -0.000010963 0.000009058 -0.000001379 11 6 -0.000005830 -0.000002074 -0.000052984 12 1 -0.000000782 0.000014464 0.000009179 13 1 0.000005452 -0.000006819 0.000020643 14 6 0.000003429 -0.000046895 -0.000061916 15 1 0.000021807 0.000017841 0.000012815 16 1 0.000009195 -0.000002158 -0.000015376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095813 RMS 0.000029909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053818 RMS 0.000014315 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 28 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11209 -0.00096 0.00925 0.01179 0.01344 Eigenvalues --- 0.01587 0.02122 0.02280 0.02815 0.03115 Eigenvalues --- 0.03382 0.03630 0.04006 0.04673 0.04738 Eigenvalues --- 0.04965 0.05065 0.05685 0.05844 0.06853 Eigenvalues --- 0.07236 0.07758 0.08124 0.10469 0.11702 Eigenvalues --- 0.12260 0.12841 0.13363 0.38590 0.38701 Eigenvalues --- 0.38723 0.38764 0.40162 0.40545 0.40672 Eigenvalues --- 0.41324 0.41797 0.42235 0.50401 0.56941 Eigenvalues --- 0.59197 0.79729 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D20 D7 1 -0.61912 -0.56406 -0.17904 0.16813 -0.16133 D15 R8 D10 D12 R3 1 0.15263 0.14384 -0.14235 0.13305 0.12273 RFO step: Lambda0=2.717230865D-08 Lambda=-9.59226764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07726332 RMS(Int)= 0.00321958 Iteration 2 RMS(Cart)= 0.00401155 RMS(Int)= 0.00119701 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00119700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64079 0.00005 0.00000 0.00104 0.00163 2.64242 R2 2.08221 0.00000 0.00000 -0.00083 -0.00083 2.08138 R3 2.61122 0.00002 0.00000 0.00839 0.00858 2.61980 R4 2.08223 0.00000 0.00000 -0.00316 -0.00316 2.07907 R5 2.61127 0.00001 0.00000 0.00666 0.00707 2.61834 R6 2.07913 -0.00001 0.00000 -0.00112 -0.00112 2.07801 R7 2.07801 0.00000 0.00000 0.00044 0.00044 2.07846 R8 2.61316 0.00003 0.00000 0.01285 0.01229 2.62545 R9 4.00500 0.00004 0.00000 -0.03290 -0.03329 3.97171 R10 2.07914 -0.00001 0.00000 -0.00197 -0.00197 2.07717 R11 2.07801 0.00000 0.00000 -0.00009 -0.00009 2.07791 R12 4.00527 0.00003 0.00000 -0.00571 -0.00574 3.99953 R13 2.07661 -0.00001 0.00000 -0.00101 -0.00101 2.07560 R14 2.08018 -0.00001 0.00000 -0.00269 -0.00269 2.07749 R15 2.08012 0.00001 0.00000 0.00258 0.00258 2.08270 R16 2.07660 -0.00001 0.00000 -0.00052 -0.00052 2.07608 A1 2.06624 0.00000 0.00000 0.00362 0.00377 2.07002 A2 2.11516 0.00000 0.00000 -0.00012 -0.00083 2.11432 A3 2.08822 0.00000 0.00000 -0.00455 -0.00413 2.08408 A4 2.06624 0.00001 0.00000 0.00960 0.00951 2.07575 A5 2.11546 -0.00004 0.00000 -0.03098 -0.03152 2.08394 A6 2.08798 0.00003 0.00000 0.01693 0.01695 2.10493 A7 2.01211 -0.00001 0.00000 -0.00786 -0.00785 2.00425 A8 2.09425 -0.00001 0.00000 0.00414 0.00394 2.09819 A9 1.57404 -0.00001 0.00000 -0.02457 -0.02182 1.55222 A10 2.09443 0.00002 0.00000 0.00009 0.00079 2.09523 A11 1.58555 -0.00001 0.00000 0.04450 0.04624 1.63178 A12 1.91891 0.00000 0.00000 -0.01198 -0.01747 1.90144 A13 2.09430 0.00000 0.00000 -0.00654 -0.00613 2.08817 A14 2.09477 0.00000 0.00000 -0.00832 -0.00829 2.08649 A15 1.91901 -0.00002 0.00000 -0.00399 -0.00920 1.90981 A16 2.01188 0.00001 0.00000 0.00858 0.00848 2.02036 A17 1.57343 0.00001 0.00000 0.04124 0.04283 1.61627 A18 1.58562 0.00001 0.00000 -0.01987 -0.01738 1.56825 A19 1.73351 0.00002 0.00000 0.03288 0.03135 1.76486 A20 2.09449 -0.00001 0.00000 -0.00906 -0.00870 2.08579 A21 2.11598 0.00001 0.00000 0.01314 0.01318 2.12916 A22 1.77406 -0.00002 0.00000 -0.01057 -0.00902 1.76504 A23 1.55116 -0.00002 0.00000 -0.02100 -0.02159 1.52957 A24 2.00273 0.00000 0.00000 -0.00506 -0.00528 1.99746 A25 1.73396 0.00002 0.00000 -0.01988 -0.02325 1.71071 A26 2.11591 0.00002 0.00000 0.01152 0.01197 2.12788 A27 2.09438 -0.00001 0.00000 0.00208 0.00241 2.09679 A28 1.55086 -0.00001 0.00000 0.02326 0.02371 1.57457 A29 1.77389 -0.00001 0.00000 0.00729 0.00946 1.78335 A30 2.00291 -0.00001 0.00000 -0.01718 -0.01753 1.98538 D1 -0.00112 0.00001 0.00000 0.04077 0.04061 0.03948 D2 2.96390 0.00001 0.00000 0.01380 0.01262 2.97653 D3 -2.96581 0.00002 0.00000 0.04798 0.04858 -2.91723 D4 -0.00079 0.00001 0.00000 0.02100 0.02059 0.01981 D5 1.04336 0.00000 0.00000 -0.03062 -0.03253 1.01084 D6 2.95155 -0.00001 0.00000 -0.02486 -0.02591 2.92564 D7 -0.60379 0.00001 0.00000 -0.02885 -0.02947 -0.63327 D8 -1.91913 0.00000 0.00000 -0.02414 -0.02528 -1.94441 D9 -0.01094 0.00000 0.00000 -0.01838 -0.01867 -0.02961 D10 2.71689 0.00001 0.00000 -0.02237 -0.02223 2.69467 D11 -1.04233 -0.00001 0.00000 -0.05789 -0.05583 -1.09816 D12 0.60474 -0.00001 0.00000 -0.04015 -0.03975 0.56499 D13 -2.95058 -0.00001 0.00000 -0.05422 -0.05266 -3.00324 D14 1.92053 -0.00002 0.00000 -0.08601 -0.08514 1.83539 D15 -2.71558 -0.00001 0.00000 -0.06827 -0.06907 -2.78465 D16 0.01228 -0.00001 0.00000 -0.08233 -0.08198 -0.06969 D17 -0.00023 0.00001 0.00000 -0.08718 -0.08715 -0.08738 D18 2.69695 0.00001 0.00000 -0.10109 -0.09983 2.59712 D19 -1.78544 0.00001 0.00000 -0.13310 -0.13176 -1.91720 D20 -2.69707 0.00000 0.00000 -0.07597 -0.07728 -2.77434 D21 0.00011 0.00000 0.00000 -0.08988 -0.08996 -0.08984 D22 1.80091 0.00000 0.00000 -0.12189 -0.12188 1.67903 D23 1.78565 0.00000 0.00000 -0.12404 -0.12411 1.66154 D24 -1.80035 0.00000 0.00000 -0.13795 -0.13679 -1.93714 D25 0.00045 0.00000 0.00000 -0.16996 -0.16872 -0.16827 D26 3.03679 0.00002 0.00000 0.16503 0.16550 -3.08089 D27 0.91643 -0.00001 0.00000 0.15066 0.15119 1.06762 D28 -1.09173 0.00001 0.00000 0.16263 0.16292 -0.92881 D29 -1.23418 0.00001 0.00000 0.15721 0.15724 -1.07695 D30 2.92864 -0.00001 0.00000 0.14283 0.14293 3.07157 D31 0.92048 0.00000 0.00000 0.15480 0.15465 1.07513 D32 0.90391 0.00003 0.00000 0.17390 0.17391 1.07782 D33 -1.21645 0.00000 0.00000 0.15952 0.15960 -1.05685 D34 3.05857 0.00002 0.00000 0.17149 0.17133 -3.05329 D35 -0.90497 0.00000 0.00000 0.13714 0.13740 -0.76757 D36 -3.05964 0.00000 0.00000 0.13870 0.13863 -2.92101 D37 1.21548 0.00001 0.00000 0.14925 0.14904 1.36452 D38 -3.03766 0.00000 0.00000 0.12742 0.12763 -2.91004 D39 1.09085 0.00000 0.00000 0.12898 0.12886 1.21971 D40 -0.91721 0.00001 0.00000 0.13953 0.13927 -0.77794 D41 1.23355 -0.00001 0.00000 0.11830 0.11887 1.35242 D42 -0.92112 -0.00001 0.00000 0.11987 0.12010 -0.80102 D43 -2.92919 0.00000 0.00000 0.13042 0.13051 -2.79867 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.273666 0.001800 NO RMS Displacement 0.077710 0.001200 NO Predicted change in Energy=-2.918578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208639 1.235129 -0.055755 2 6 0 -0.660842 2.557806 -0.019648 3 1 0 -0.939768 0.423827 0.086938 4 1 0 -1.723957 2.751369 0.187114 5 6 0 1.174378 3.133126 1.837850 6 1 0 1.791902 4.036952 1.733161 7 1 0 0.245802 3.271878 2.410750 8 6 0 1.756427 1.874628 1.750499 9 1 0 2.821571 1.784863 1.494313 10 1 0 1.331249 1.039453 2.325645 11 6 0 1.145908 0.940054 -0.047623 12 1 0 1.473390 -0.093402 0.128778 13 1 0 1.881854 1.567565 -0.570317 14 6 0 0.261414 3.591637 0.001120 15 1 0 1.235975 3.513427 -0.507583 16 1 0 -0.072939 4.625958 0.160317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398308 0.000000 3 H 1.101418 2.154768 0.000000 4 H 2.157350 1.100196 2.458137 0.000000 5 C 3.016764 2.673822 3.856891 3.357233 0.000000 6 H 3.879767 3.358000 4.819413 4.050216 1.099635 7 H 3.230868 2.690491 3.862264 3.015865 1.099872 8 C 2.744630 3.073002 3.484498 3.914833 1.389326 9 H 3.447765 3.875141 4.240377 4.827497 2.156172 10 H 2.842640 3.431358 3.247818 4.103444 2.155463 11 C 1.386337 2.425334 2.152821 3.401777 2.892297 12 H 2.151341 3.406741 2.468321 4.280088 3.663444 13 H 2.178404 2.783723 3.114750 3.870008 2.958170 14 C 2.403605 1.385567 3.388986 2.163872 2.101740 15 H 2.735270 2.179268 3.825303 3.134411 2.376863 16 H 3.400415 2.157608 4.291233 2.498132 2.568747 6 7 8 9 10 6 H 0.000000 7 H 1.853345 0.000000 8 C 2.162684 2.161070 0.000000 9 H 2.487805 3.112179 1.099191 0.000000 10 H 3.090023 2.483780 1.099585 1.862205 0.000000 11 C 3.630327 3.505879 2.116461 2.428809 2.382568 12 H 4.442445 4.247291 2.565781 2.685174 2.475841 13 H 3.378161 3.803696 2.344399 2.278811 2.994772 14 C 2.353862 2.430803 2.871151 3.471089 3.614084 15 H 2.367291 3.091190 2.838215 3.083770 3.762553 16 H 2.509661 2.645671 3.666752 4.269608 4.418530 11 12 13 14 15 11 C 0.000000 12 H 1.098360 0.000000 13 H 1.099361 1.847807 0.000000 14 C 2.795639 3.881327 2.655039 0.000000 15 H 2.615707 3.670223 2.051212 1.102118 0.000000 16 H 3.887764 4.966336 3.702540 1.098615 1.843114 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 1.238657 -0.726749 -0.299072 2 6 0 1.279238 0.670811 -0.277975 3 1 0 1.811695 -1.259260 -1.074432 4 1 0 1.849923 1.198516 -1.056613 5 6 0 -1.393221 0.747640 -0.315171 6 1 0 -1.929906 1.405558 0.383621 7 1 0 -1.157009 1.202049 -1.288534 8 6 0 -1.502566 -0.632578 -0.199976 9 1 0 -2.060793 -1.065302 0.642256 10 1 0 -1.436012 -1.258898 -1.101298 11 6 0 0.335247 -1.429663 0.483035 12 1 0 0.181936 -2.501953 0.301144 13 1 0 0.053672 -1.094453 1.491473 14 6 0 0.417221 1.363806 0.556579 15 1 0 0.093146 0.956057 1.527857 16 1 0 0.345896 2.458081 0.490016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080544 3.8559905 2.4759436 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3300958229 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=883444. SCF Done: E(RAM1) = 0.112482586551 A.U. after 14 cycles Convg = 0.6319D-08 -V/T = 1.0053 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 -0.000523740 0.001302682 0.001661761 2 6 0.006545456 -0.004795045 -0.000185914 3 1 -0.000100282 -0.000056349 0.000064779 4 1 -0.000140652 0.000682298 -0.002142392 5 6 0.000836156 -0.000480658 -0.003842463 6 1 0.001212677 0.000097353 0.000183195 7 1 0.000415460 -0.000575774 0.000332965 8 6 -0.005413984 0.001743426 -0.001583999 9 1 0.000146941 -0.000455532 0.000281251 10 1 0.000364779 -0.000318513 -0.000139041 11 6 -0.000027536 0.000848668 0.003540644 12 1 0.000114444 -0.000866881 -0.000576336 13 1 -0.000497412 0.000382426 -0.001763617 14 6 -0.000575368 0.003025817 0.003791510 15 1 -0.001505430 -0.000701663 -0.000735204 16 1 -0.000851509 0.000167746 0.001112860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006545456 RMS 0.001914590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002949333 RMS 0.000967126 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 23 27 28 31 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11211 0.00172 0.00969 0.01120 0.01353 Eigenvalues --- 0.01599 0.02105 0.02264 0.02806 0.03126 Eigenvalues --- 0.03393 0.03618 0.03995 0.04723 0.04764 Eigenvalues --- 0.04947 0.05058 0.05695 0.05958 0.06849 Eigenvalues --- 0.07233 0.07774 0.08127 0.10421 0.11820 Eigenvalues --- 0.12257 0.13125 0.13475 0.38593 0.38705 Eigenvalues --- 0.38744 0.38765 0.40153 0.40561 0.40733 Eigenvalues --- 0.41334 0.41799 0.42235 0.50468 0.57083 Eigenvalues --- 0.59351 0.79857 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D7 D20 1 0.62058 0.56532 0.18680 0.15779 -0.15665 D15 R8 D10 D12 R3 1 -0.15344 -0.14303 0.14063 -0.13538 -0.12764 RFO step: Lambda0=1.081737667D-04 Lambda=-1.34571214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04532765 RMS(Int)= 0.00107405 Iteration 2 RMS(Cart)= 0.00130794 RMS(Int)= 0.00045355 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00045355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64242 -0.00228 0.00000 -0.00149 -0.00139 2.64103 R2 2.08138 0.00012 0.00000 0.00089 0.00089 2.08227 R3 2.61980 -0.00184 0.00000 -0.00838 -0.00843 2.61137 R4 2.07907 -0.00015 0.00000 0.00284 0.00284 2.08191 R5 2.61834 -0.00071 0.00000 -0.00692 -0.00676 2.61158 R6 2.07801 0.00074 0.00000 0.00127 0.00127 2.07928 R7 2.07846 -0.00025 0.00000 -0.00020 -0.00020 2.07825 R8 2.62545 -0.00244 0.00000 -0.01225 -0.01234 2.61311 R9 3.97171 -0.00284 0.00000 0.02483 0.02470 3.99641 R10 2.07717 0.00011 0.00000 0.00161 0.00161 2.07878 R11 2.07791 0.00003 0.00000 -0.00010 -0.00010 2.07781 R12 3.99953 -0.00218 0.00000 0.01696 0.01701 4.01654 R13 2.07560 0.00076 0.00000 0.00121 0.00121 2.07681 R14 2.07749 0.00072 0.00000 0.00237 0.00237 2.07986 R15 2.08270 -0.00094 0.00000 -0.00230 -0.00230 2.08040 R16 2.07608 0.00058 0.00000 0.00040 0.00040 2.07648 A1 2.07002 0.00011 0.00000 -0.00440 -0.00435 2.06566 A2 2.11432 -0.00052 0.00000 0.00258 0.00225 2.11657 A3 2.08408 0.00044 0.00000 0.00340 0.00358 2.08767 A4 2.07575 -0.00089 0.00000 -0.00886 -0.00894 2.06681 A5 2.08394 0.00295 0.00000 0.02975 0.02952 2.11346 A6 2.10493 -0.00200 0.00000 -0.01625 -0.01633 2.08860 A7 2.00425 0.00046 0.00000 0.00719 0.00718 2.01144 A8 2.09819 0.00050 0.00000 -0.00042 -0.00064 2.09755 A9 1.55222 0.00025 0.00000 0.01249 0.01351 1.56574 A10 2.09523 -0.00120 0.00000 -0.00446 -0.00406 2.09116 A11 1.63178 0.00054 0.00000 -0.02996 -0.02949 1.60229 A12 1.90144 -0.00007 0.00000 0.01282 0.01092 1.91236 A13 2.08817 -0.00019 0.00000 0.00418 0.00444 2.09261 A14 2.08649 0.00030 0.00000 0.01024 0.01020 2.09669 A15 1.90981 0.00168 0.00000 0.01512 0.01339 1.92320 A16 2.02036 -0.00025 0.00000 -0.00775 -0.00799 2.01238 A17 1.61627 -0.00051 0.00000 -0.03280 -0.03238 1.58389 A18 1.56825 -0.00098 0.00000 -0.00005 0.00079 1.56904 A19 1.76486 -0.00146 0.00000 -0.02371 -0.02402 1.74083 A20 2.08579 0.00020 0.00000 0.00626 0.00638 2.09217 A21 2.12916 -0.00065 0.00000 -0.01107 -0.01106 2.11810 A22 1.76504 0.00113 0.00000 0.00837 0.00892 1.77396 A23 1.52957 0.00128 0.00000 0.01524 0.01480 1.54437 A24 1.99746 0.00011 0.00000 0.00528 0.00519 2.00264 A25 1.71071 -0.00136 0.00000 0.01641 0.01487 1.72558 A26 2.12788 -0.00161 0.00000 -0.01428 -0.01394 2.11393 A27 2.09679 0.00105 0.00000 -0.00011 -0.00005 2.09674 A28 1.57457 0.00078 0.00000 -0.01731 -0.01702 1.55755 A29 1.78335 0.00056 0.00000 -0.00735 -0.00643 1.77692 A30 1.98538 0.00055 0.00000 0.01692 0.01674 2.00213 D1 0.03948 -0.00069 0.00000 -0.04083 -0.04097 -0.00149 D2 2.97653 -0.00063 0.00000 -0.01751 -0.01806 2.95847 D3 -2.91723 -0.00093 0.00000 -0.05092 -0.05076 -2.96800 D4 0.01981 -0.00087 0.00000 -0.02760 -0.02785 -0.00804 D5 1.01084 -0.00019 0.00000 0.02246 0.02166 1.03250 D6 2.92564 0.00029 0.00000 0.01933 0.01896 2.94460 D7 -0.63327 -0.00065 0.00000 0.02199 0.02167 -0.61159 D8 -1.94441 -0.00040 0.00000 0.01310 0.01258 -1.93184 D9 -0.02961 0.00008 0.00000 0.00997 0.00987 -0.01974 D10 2.69467 -0.00085 0.00000 0.01263 0.01258 2.70725 D11 -1.09816 0.00079 0.00000 0.04378 0.04461 -1.05355 D12 0.56499 0.00053 0.00000 0.03072 0.03088 0.59587 D13 -3.00324 0.00065 0.00000 0.04181 0.04250 -2.96074 D14 1.83539 0.00099 0.00000 0.06850 0.06878 1.90417 D15 -2.78465 0.00073 0.00000 0.05544 0.05505 -2.72960 D16 -0.06969 0.00085 0.00000 0.06653 0.06667 -0.00302 D17 -0.08738 -0.00015 0.00000 0.04145 0.04148 -0.04591 D18 2.59712 -0.00057 0.00000 0.05573 0.05613 2.65325 D19 -1.91720 -0.00056 0.00000 0.07033 0.07095 -1.84625 D20 -2.77434 0.00035 0.00000 0.03382 0.03341 -2.74094 D21 -0.08984 -0.00007 0.00000 0.04811 0.04806 -0.04178 D22 1.67903 -0.00006 0.00000 0.06271 0.06288 1.74191 D23 1.66154 0.00034 0.00000 0.06516 0.06524 1.72679 D24 -1.93714 -0.00008 0.00000 0.07944 0.07990 -1.85724 D25 -0.16827 -0.00007 0.00000 0.09404 0.09471 -0.07355 D26 -3.08089 -0.00149 0.00000 -0.10286 -0.10254 3.09976 D27 1.06762 0.00015 0.00000 -0.08699 -0.08675 0.98087 D28 -0.92881 -0.00067 0.00000 -0.09950 -0.09940 -1.02821 D29 -1.07695 -0.00101 0.00000 -0.09516 -0.09498 -1.17193 D30 3.07157 0.00062 0.00000 -0.07929 -0.07920 2.99237 D31 1.07513 -0.00019 0.00000 -0.09181 -0.09185 0.98329 D32 1.07782 -0.00210 0.00000 -0.10975 -0.10953 0.96829 D33 -1.05685 -0.00047 0.00000 -0.09388 -0.09375 -1.15060 D34 -3.05329 -0.00128 0.00000 -0.10639 -0.10640 3.12350 D35 -0.76757 -0.00002 0.00000 -0.07366 -0.07358 -0.84115 D36 -2.92101 -0.00012 0.00000 -0.07483 -0.07491 -2.99592 D37 1.36452 -0.00054 0.00000 -0.08360 -0.08375 1.28077 D38 -2.91004 -0.00006 0.00000 -0.06778 -0.06754 -2.97758 D39 1.21971 -0.00015 0.00000 -0.06896 -0.06887 1.15084 D40 -0.77794 -0.00057 0.00000 -0.07772 -0.07772 -0.85565 D41 1.35242 0.00025 0.00000 -0.05939 -0.05920 1.29321 D42 -0.80102 0.00016 0.00000 -0.06056 -0.06053 -0.86155 D43 -2.79867 -0.00026 0.00000 -0.06933 -0.06937 -2.86805 Item Value Threshold Converged? Maximum Force 0.002949 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.151572 0.001800 NO RMS Displacement 0.045190 0.001200 NO Predicted change in Energy=-7.506529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190292 1.223732 -0.053823 2 6 0 -0.650993 2.542853 -0.024007 3 1 0 -0.919967 0.411155 0.092653 4 1 0 -1.725526 2.719299 0.143275 5 6 0 1.213255 3.149083 1.830850 6 1 0 1.872110 4.018472 1.686806 7 1 0 0.300952 3.343333 2.413474 8 6 0 1.729446 1.867758 1.768553 9 1 0 2.792884 1.715954 1.531599 10 1 0 1.252428 1.052560 2.331467 11 6 0 1.161259 0.935822 -0.055248 12 1 0 1.501192 -0.096471 0.107909 13 1 0 1.883921 1.581823 -0.576590 14 6 0 0.230960 3.606129 0.014639 15 1 0 1.200710 3.560139 -0.504447 16 1 0 -0.138615 4.622627 0.208452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397574 0.000000 3 H 1.101891 2.151765 0.000000 4 H 2.152327 1.101698 2.445203 0.000000 5 C 3.037912 2.698783 3.881780 3.416000 0.000000 6 H 3.885082 3.386795 4.832159 4.124722 1.100307 7 H 3.289617 2.736472 3.933767 3.106418 1.099764 8 C 2.724191 3.055407 3.456837 3.911967 1.382797 9 H 3.413969 3.868327 4.190266 4.832202 2.153750 10 H 2.792911 3.375239 3.184806 4.053938 2.155821 11 C 1.381877 2.422350 2.151430 3.399078 2.908366 12 H 2.151792 3.408127 2.473849 4.282700 3.685791 13 H 2.168842 2.766715 3.111292 3.852294 2.949892 14 C 2.420321 1.381988 3.396848 2.151942 2.114809 15 H 2.756219 2.166679 3.843163 3.112783 2.371231 16 H 3.409390 2.154537 4.284906 2.478950 2.575084 6 7 8 9 10 6 H 0.000000 7 H 1.858063 0.000000 8 C 2.156990 2.152636 0.000000 9 H 2.484654 3.104157 1.100041 0.000000 10 H 3.097778 2.481869 1.099530 1.858194 0.000000 11 C 3.611481 3.553987 2.125463 2.406011 2.391307 12 H 4.423036 4.311433 2.582253 2.642015 2.515227 13 H 3.325712 3.814340 2.367555 2.299710 3.022532 14 C 2.378980 2.414202 2.888531 3.526668 3.596082 15 H 2.337186 3.061181 2.882750 3.175141 3.785900 16 H 2.567791 2.586877 3.675986 4.335107 4.380362 11 12 13 14 15 11 C 0.000000 12 H 1.099001 0.000000 13 H 1.100616 1.852482 0.000000 14 C 2.828583 3.915537 2.679486 0.000000 15 H 2.662776 3.719686 2.094210 1.100900 0.000000 16 H 3.918130 4.996895 3.735429 1.098825 1.852268 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 1.267372 -0.673491 -0.295172 2 6 0 1.242142 0.723750 -0.278056 3 1 0 1.862939 -1.176629 -1.073834 4 1 0 1.819478 1.267985 -1.042405 5 6 0 -1.456149 0.672260 -0.277923 6 1 0 -2.018715 1.253432 0.468023 7 1 0 -1.279798 1.183800 -1.235371 8 6 0 -1.455712 -0.709577 -0.226404 9 1 0 -1.983513 -1.228091 0.587635 10 1 0 -1.318798 -1.296162 -1.146263 11 6 0 0.413461 -1.416104 0.497890 12 1 0 0.319028 -2.499004 0.335985 13 1 0 0.120923 -1.073206 1.501980 14 6 0 0.354259 1.411708 0.527095 15 1 0 0.058944 1.020060 1.512681 16 1 0 0.227281 2.496544 0.406990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760225 3.8573304 2.4545570 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1974137644 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=883444. SCF Done: E(RAM1) = 0.111742753995 A.U. after 13 cycles Convg = 0.3621D-08 -V/T = 1.0052 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 0.000381792 -0.000168690 0.000057589 2 6 0.000155119 0.000061386 0.000157851 3 1 0.000009864 -0.000004904 0.000100598 4 1 -0.000080891 0.000012651 -0.000207164 5 6 0.000243936 -0.000071318 0.000070690 6 1 0.000066432 -0.000147288 -0.000282380 7 1 0.000089992 0.000237083 0.000079730 8 6 -0.000149174 -0.000011954 0.000213253 9 1 0.000025946 -0.000124998 0.000116671 10 1 -0.000206592 0.000016215 -0.000112723 11 6 -0.000281404 -0.000001868 -0.000207429 12 1 0.000135350 0.000086649 -0.000043264 13 1 -0.000100030 0.000132971 0.000073806 14 6 -0.000209261 -0.000091406 -0.000244672 15 1 0.000043358 0.000178300 0.000030720 16 1 -0.000124437 -0.000102828 0.000196725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381792 RMS 0.000150285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000342563 RMS 0.000078356 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 23 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11165 0.00154 0.01059 0.01117 0.01348 Eigenvalues --- 0.01612 0.02098 0.02264 0.02808 0.03131 Eigenvalues --- 0.03395 0.03618 0.04002 0.04726 0.04765 Eigenvalues --- 0.04943 0.05057 0.05668 0.05970 0.06851 Eigenvalues --- 0.07255 0.07769 0.08124 0.10466 0.11867 Eigenvalues --- 0.12284 0.13210 0.13509 0.38594 0.38705 Eigenvalues --- 0.38745 0.38765 0.40162 0.40568 0.40719 Eigenvalues --- 0.41333 0.41798 0.42235 0.50434 0.57153 Eigenvalues --- 0.59377 0.79875 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D20 D7 1 -0.61832 -0.56815 -0.18706 0.15904 -0.15777 D15 R8 D10 D12 R3 1 0.14695 0.14450 -0.14097 0.13422 0.12583 RFO step: Lambda0=3.190071166D-07 Lambda=-1.80171398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03475061 RMS(Int)= 0.00064792 Iteration 2 RMS(Cart)= 0.00080457 RMS(Int)= 0.00020834 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64103 0.00007 0.00000 -0.00010 0.00005 2.64108 R2 2.08227 0.00001 0.00000 -0.00002 -0.00002 2.08225 R3 2.61137 -0.00034 0.00000 -0.00073 -0.00067 2.61070 R4 2.08191 0.00005 0.00000 0.00027 0.00027 2.08218 R5 2.61158 -0.00011 0.00000 -0.00070 -0.00061 2.61097 R6 2.07928 -0.00004 0.00000 -0.00039 -0.00039 2.07889 R7 2.07825 0.00001 0.00000 -0.00032 -0.00032 2.07794 R8 2.61311 -0.00007 0.00000 0.00065 0.00049 2.61360 R9 3.99641 0.00008 0.00000 0.01164 0.01158 4.00799 R10 2.07878 0.00002 0.00000 0.00053 0.00053 2.07931 R11 2.07781 0.00002 0.00000 0.00039 0.00039 2.07820 R12 4.01654 0.00000 0.00000 -0.01755 -0.01759 3.99895 R13 2.07681 -0.00005 0.00000 -0.00031 -0.00031 2.07650 R14 2.07986 -0.00002 0.00000 0.00028 0.00028 2.08014 R15 2.08040 0.00002 0.00000 -0.00039 -0.00039 2.08001 R16 2.07648 -0.00002 0.00000 -0.00005 -0.00005 2.07643 A1 2.06566 -0.00001 0.00000 0.00026 0.00031 2.06597 A2 2.11657 0.00005 0.00000 -0.00097 -0.00112 2.11546 A3 2.08767 -0.00004 0.00000 0.00007 0.00014 2.08781 A4 2.06681 0.00002 0.00000 -0.00005 -0.00003 2.06678 A5 2.11346 -0.00006 0.00000 0.00041 0.00029 2.11375 A6 2.08860 0.00005 0.00000 0.00083 0.00088 2.08948 A7 2.01144 0.00000 0.00000 0.00034 0.00031 2.01175 A8 2.09755 -0.00002 0.00000 -0.00366 -0.00362 2.09393 A9 1.56574 -0.00002 0.00000 0.00601 0.00644 1.57217 A10 2.09116 0.00005 0.00000 0.00468 0.00477 2.09593 A11 1.60229 -0.00005 0.00000 -0.01791 -0.01750 1.58479 A12 1.91236 0.00001 0.00000 0.00807 0.00707 1.91943 A13 2.09261 0.00000 0.00000 0.00153 0.00158 2.09419 A14 2.09669 0.00002 0.00000 -0.00330 -0.00327 2.09342 A15 1.92320 -0.00005 0.00000 -0.00439 -0.00540 1.91780 A16 2.01238 0.00000 0.00000 -0.00009 -0.00010 2.01228 A17 1.58389 -0.00003 0.00000 -0.00954 -0.00915 1.57474 A18 1.56904 0.00003 0.00000 0.01877 0.01921 1.58825 A19 1.74083 0.00003 0.00000 -0.00501 -0.00542 1.73541 A20 2.09217 0.00002 0.00000 0.00278 0.00287 2.09504 A21 2.11810 0.00000 0.00000 -0.00139 -0.00141 2.11669 A22 1.77396 -0.00006 0.00000 -0.00194 -0.00167 1.77230 A23 1.54437 -0.00003 0.00000 0.00630 0.00634 1.55071 A24 2.00264 0.00000 0.00000 -0.00110 -0.00112 2.00152 A25 1.72558 0.00002 0.00000 0.00673 0.00633 1.73190 A26 2.11393 0.00001 0.00000 0.00356 0.00357 2.11750 A27 2.09674 0.00001 0.00000 -0.00247 -0.00239 2.09435 A28 1.55755 -0.00005 0.00000 -0.00721 -0.00719 1.55036 A29 1.77692 -0.00005 0.00000 -0.00362 -0.00333 1.77359 A30 2.00213 0.00001 0.00000 0.00046 0.00042 2.00254 D1 -0.00149 -0.00006 0.00000 0.00083 0.00083 -0.00065 D2 2.95847 0.00000 0.00000 0.00837 0.00825 2.96672 D3 -2.96800 -0.00006 0.00000 0.00497 0.00510 -2.96290 D4 -0.00804 0.00001 0.00000 0.01251 0.01251 0.00447 D5 1.03250 0.00005 0.00000 0.01027 0.01001 1.04251 D6 2.94460 0.00000 0.00000 0.00562 0.00544 2.95004 D7 -0.61159 0.00007 0.00000 0.00619 0.00615 -0.60545 D8 -1.93184 0.00005 0.00000 0.01444 0.01431 -1.91753 D9 -0.01974 0.00000 0.00000 0.00979 0.00974 -0.01000 D10 2.70725 0.00007 0.00000 0.01037 0.01045 2.71770 D11 -1.05355 0.00002 0.00000 0.00832 0.00859 -1.04496 D12 0.59587 -0.00002 0.00000 0.00466 0.00471 0.60058 D13 -2.96074 0.00007 0.00000 0.00911 0.00929 -2.95145 D14 1.90417 0.00009 0.00000 0.01586 0.01601 1.92018 D15 -2.72960 0.00005 0.00000 0.01220 0.01213 -2.71747 D16 -0.00302 0.00013 0.00000 0.01665 0.01671 0.01369 D17 -0.04591 0.00007 0.00000 0.04872 0.04872 0.00282 D18 2.65325 0.00013 0.00000 0.04391 0.04416 2.69741 D19 -1.84625 0.00014 0.00000 0.06295 0.06308 -1.78317 D20 -2.74094 0.00002 0.00000 0.04516 0.04492 -2.69602 D21 -0.04178 0.00007 0.00000 0.04035 0.04035 -0.00143 D22 1.74191 0.00009 0.00000 0.05939 0.05927 1.80118 D23 1.72679 0.00004 0.00000 0.05986 0.05975 1.78654 D24 -1.85724 0.00010 0.00000 0.05505 0.05519 -1.80205 D25 -0.07355 0.00011 0.00000 0.07409 0.07411 0.00055 D26 3.09976 -0.00013 0.00000 -0.06236 -0.06235 3.03741 D27 0.98087 -0.00013 0.00000 -0.06525 -0.06519 0.91568 D28 -1.02821 -0.00013 0.00000 -0.06381 -0.06377 -1.09198 D29 -1.17193 -0.00013 0.00000 -0.06199 -0.06203 -1.23396 D30 2.99237 -0.00014 0.00000 -0.06488 -0.06488 2.92749 D31 0.98329 -0.00014 0.00000 -0.06343 -0.06345 0.91983 D32 0.96829 -0.00010 0.00000 -0.06265 -0.06272 0.90556 D33 -1.15060 -0.00011 0.00000 -0.06554 -0.06557 -1.21617 D34 3.12350 -0.00010 0.00000 -0.06409 -0.06415 3.05936 D35 -0.84115 -0.00011 0.00000 -0.06434 -0.06424 -0.90540 D36 -2.99592 -0.00012 0.00000 -0.06486 -0.06482 -3.06075 D37 1.28077 -0.00011 0.00000 -0.06496 -0.06492 1.21585 D38 -2.97758 -0.00009 0.00000 -0.06068 -0.06068 -3.03826 D39 1.15084 -0.00010 0.00000 -0.06121 -0.06126 1.08958 D40 -0.85565 -0.00009 0.00000 -0.06130 -0.06136 -0.91701 D41 1.29321 -0.00009 0.00000 -0.06081 -0.06072 1.23250 D42 -0.86155 -0.00009 0.00000 -0.06133 -0.06130 -0.92285 D43 -2.86805 -0.00009 0.00000 -0.06143 -0.06140 -2.92944 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.125919 0.001800 NO RMS Displacement 0.034738 0.001200 NO Predicted change in Energy=-9.911703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180235 1.220036 -0.059094 2 6 0 -0.656719 2.533281 -0.018638 3 1 0 -0.899764 0.397412 0.081273 4 1 0 -1.733213 2.695507 0.151365 5 6 0 1.237568 3.153306 1.818415 6 1 0 1.926390 3.992133 1.639207 7 1 0 0.342615 3.398749 2.408271 8 6 0 1.707365 1.853058 1.779687 9 1 0 2.770267 1.658284 1.572308 10 1 0 1.185794 1.063994 2.340724 11 6 0 1.174601 0.949802 -0.058353 12 1 0 1.530152 -0.079133 0.091035 13 1 0 1.890130 1.614069 -0.566730 14 6 0 0.211991 3.607053 0.018225 15 1 0 1.176576 3.581160 -0.511333 16 1 0 -0.169796 4.615560 0.229196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397600 0.000000 3 H 1.101878 2.151973 0.000000 4 H 2.152452 1.101842 2.445566 0.000000 5 C 3.045117 2.710631 3.896255 3.437175 0.000000 6 H 3.873837 3.398404 4.830768 4.157836 1.100101 7 H 3.332874 2.763620 3.995804 3.145987 1.099597 8 C 2.710141 3.047223 3.435205 3.898554 1.383059 9 H 3.399852 3.878268 4.157176 4.834898 2.155186 10 H 2.765775 3.334704 3.146268 3.996965 2.154231 11 C 1.381523 2.421304 2.151190 3.398065 2.895108 12 H 2.153091 3.408686 2.476224 4.283903 3.676698 13 H 2.167802 2.762570 3.111859 3.848867 2.912731 14 C 2.420262 1.381667 3.397318 2.152315 2.120938 15 H 2.760500 2.168356 3.846897 3.112944 2.369495 16 H 3.407757 2.152766 4.283399 2.477283 2.577689 6 7 8 9 10 6 H 0.000000 7 H 1.857930 0.000000 8 C 2.154843 2.155648 0.000000 9 H 2.482631 3.101862 1.100321 0.000000 10 H 3.100742 2.483263 1.099736 1.858547 0.000000 11 C 3.564080 3.574041 2.116152 2.388964 2.401819 12 H 4.373677 4.344593 2.572220 2.598206 2.546846 13 H 3.243865 3.798752 2.365628 2.313456 3.041703 14 C 2.390613 2.402660 2.900929 3.571785 3.579028 15 H 2.314291 3.041850 2.918364 3.252517 3.804003 16 H 2.602074 2.547855 3.682278 4.381028 4.348540 11 12 13 14 15 11 C 0.000000 12 H 1.098837 0.000000 13 H 1.100763 1.851802 0.000000 14 C 2.827271 3.915459 2.670263 0.000000 15 H 2.670063 3.726340 2.093245 1.100693 0.000000 16 H 3.915082 4.994903 3.726358 1.098798 1.852319 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 1.241595 -0.721223 -0.285518 2 6 0 1.267608 0.676134 -0.287897 3 1 0 1.819488 -1.256983 -1.055671 4 1 0 1.865234 1.188152 -1.059089 5 6 0 -1.442488 0.716601 -0.252377 6 1 0 -1.975774 1.276127 0.530411 7 1 0 -1.277046 1.264839 -1.191088 8 6 0 -1.467783 -0.666227 -0.252247 9 1 0 -2.023410 -1.206047 0.529149 10 1 0 -1.323559 -1.217988 -1.192555 11 6 0 0.355959 -1.419308 0.512561 12 1 0 0.223579 -2.500999 0.371628 13 1 0 0.067057 -1.046660 1.507221 14 6 0 0.411163 1.407424 0.512553 15 1 0 0.109478 1.046155 1.507538 16 1 0 0.318627 2.493000 0.370005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777925 3.8601911 2.4556157 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2150377935 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=883444. SCF Done: E(RAM1) = 0.111657480357 A.U. after 14 cycles Convg = 0.2504D-08 -V/T = 1.0052 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 -0.000689546 0.000000376 0.000243655 2 6 0.000174273 -0.000273167 -0.000391112 3 1 -0.000018221 -0.000009649 -0.000049304 4 1 0.000073400 0.000025408 0.000029621 5 6 0.000096099 0.000083872 -0.000116908 6 1 0.000072871 0.000071104 0.000049186 7 1 0.000024926 -0.000103801 0.000020571 8 6 -0.000176002 0.000147108 0.000170780 9 1 -0.000040562 0.000021320 0.000053587 10 1 0.000059248 -0.000030898 -0.000036280 11 6 0.000596855 -0.000074341 -0.000000472 12 1 -0.000072582 -0.000130434 -0.000062294 13 1 -0.000024041 0.000035894 -0.000167828 14 6 -0.000016591 0.000214282 0.000341855 15 1 -0.000040006 -0.000050707 -0.000061754 16 1 -0.000020121 0.000073635 -0.000023302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689546 RMS 0.000179410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000492026 RMS 0.000085544 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 28 29 30 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10975 0.00173 0.01041 0.01162 0.01219 Eigenvalues --- 0.01661 0.02113 0.02189 0.02837 0.03106 Eigenvalues --- 0.03395 0.03618 0.03965 0.04738 0.04762 Eigenvalues --- 0.04945 0.05216 0.05624 0.06014 0.06854 Eigenvalues --- 0.07250 0.07860 0.08129 0.10497 0.11910 Eigenvalues --- 0.12306 0.13314 0.13703 0.38600 0.38704 Eigenvalues --- 0.38747 0.38765 0.40169 0.40578 0.40715 Eigenvalues --- 0.41337 0.41803 0.42237 0.50431 0.57240 Eigenvalues --- 0.59418 0.79880 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D20 D12 1 -0.59289 -0.58945 -0.18449 0.16254 0.15399 D15 D7 R8 D10 R3 1 0.15129 -0.14964 0.14488 -0.14081 0.12464 RFO step: Lambda0=2.740628986D-08 Lambda=-5.71031931D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155783 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64108 -0.00007 0.00000 -0.00025 -0.00025 2.64083 R2 2.08225 0.00001 0.00000 -0.00006 -0.00006 2.08219 R3 2.61070 0.00049 0.00000 0.00064 0.00064 2.61134 R4 2.08218 -0.00006 0.00000 0.00000 0.00000 2.08218 R5 2.61097 0.00018 0.00000 0.00038 0.00038 2.61135 R6 2.07889 0.00009 0.00000 0.00022 0.00022 2.07911 R7 2.07794 -0.00003 0.00000 0.00008 0.00008 2.07801 R8 2.61360 -0.00002 0.00000 -0.00027 -0.00027 2.61334 R9 4.00799 -0.00001 0.00000 -0.00321 -0.00322 4.00478 R10 2.07931 -0.00005 0.00000 -0.00019 -0.00019 2.07911 R11 2.07820 -0.00002 0.00000 -0.00019 -0.00019 2.07801 R12 3.99895 0.00022 0.00000 0.00600 0.00601 4.00495 R13 2.07650 0.00009 0.00000 0.00009 0.00009 2.07659 R14 2.08014 0.00008 0.00000 0.00000 0.00000 2.08014 R15 2.08001 0.00000 0.00000 0.00014 0.00014 2.08015 R16 2.07643 0.00007 0.00000 0.00017 0.00017 2.07660 A1 2.06597 0.00006 0.00000 0.00036 0.00036 2.06634 A2 2.11546 -0.00016 0.00000 -0.00036 -0.00036 2.11509 A3 2.08781 0.00010 0.00000 0.00037 0.00037 2.08818 A4 2.06678 -0.00007 0.00000 -0.00043 -0.00043 2.06635 A5 2.11375 0.00021 0.00000 0.00130 0.00130 2.11505 A6 2.08948 -0.00016 0.00000 -0.00127 -0.00127 2.08821 A7 2.01175 0.00003 0.00000 0.00023 0.00023 2.01198 A8 2.09393 0.00003 0.00000 0.00031 0.00031 2.09424 A9 1.57217 0.00004 0.00000 0.00173 0.00173 1.57391 A10 2.09593 -0.00008 0.00000 -0.00140 -0.00140 2.09454 A11 1.58479 0.00004 0.00000 0.00099 0.00100 1.58579 A12 1.91943 -0.00002 0.00000 -0.00056 -0.00056 1.91887 A13 2.09419 -0.00004 0.00000 0.00007 0.00007 2.09426 A14 2.09342 0.00004 0.00000 0.00114 0.00114 2.09456 A15 1.91780 0.00012 0.00000 0.00100 0.00100 1.91881 A16 2.01228 -0.00002 0.00000 -0.00027 -0.00028 2.01200 A17 1.57474 -0.00002 0.00000 -0.00090 -0.00090 1.57384 A18 1.58825 -0.00008 0.00000 -0.00249 -0.00249 1.58576 A19 1.73541 -0.00009 0.00000 -0.00161 -0.00161 1.73380 A20 2.09504 -0.00004 0.00000 -0.00065 -0.00065 2.09439 A21 2.11669 -0.00004 0.00000 -0.00053 -0.00053 2.11616 A22 1.77230 0.00013 0.00000 0.00160 0.00160 1.77390 A23 1.55071 0.00009 0.00000 0.00034 0.00034 1.55104 A24 2.00152 0.00004 0.00000 0.00113 0.00113 2.00265 A25 1.73190 0.00001 0.00000 0.00192 0.00191 1.73382 A26 2.11750 -0.00007 0.00000 -0.00134 -0.00135 2.11615 A27 2.09435 0.00003 0.00000 0.00002 0.00002 2.09437 A28 1.55036 0.00002 0.00000 0.00073 0.00073 1.55110 A29 1.77359 0.00003 0.00000 0.00034 0.00035 1.77393 A30 2.00254 0.00001 0.00000 0.00009 0.00009 2.00263 D1 -0.00065 0.00001 0.00000 0.00070 0.00070 0.00004 D2 2.96672 -0.00008 0.00000 -0.00205 -0.00205 2.96466 D3 -2.96290 -0.00003 0.00000 -0.00172 -0.00172 -2.96462 D4 0.00447 -0.00012 0.00000 -0.00447 -0.00447 0.00000 D5 1.04251 -0.00002 0.00000 0.00055 0.00055 1.04306 D6 2.95004 0.00006 0.00000 0.00116 0.00116 2.95120 D7 -0.60545 -0.00007 0.00000 0.00126 0.00126 -0.60419 D8 -1.91753 -0.00006 0.00000 -0.00189 -0.00189 -1.91942 D9 -0.01000 0.00002 0.00000 -0.00128 -0.00128 -0.01128 D10 2.71770 -0.00011 0.00000 -0.00118 -0.00118 2.71652 D11 -1.04496 0.00007 0.00000 0.00186 0.00186 -1.04310 D12 0.60058 0.00008 0.00000 0.00364 0.00364 0.60422 D13 -2.95145 0.00002 0.00000 0.00015 0.00015 -2.95129 D14 1.92018 -0.00001 0.00000 -0.00084 -0.00084 1.91934 D15 -2.71747 0.00000 0.00000 0.00094 0.00094 -2.71653 D16 0.01369 -0.00006 0.00000 -0.00255 -0.00255 0.01114 D17 0.00282 0.00000 0.00000 -0.00296 -0.00296 -0.00014 D18 2.69741 -0.00004 0.00000 -0.00066 -0.00066 2.69675 D19 -1.78317 -0.00004 0.00000 -0.00254 -0.00254 -1.78571 D20 -2.69602 0.00004 0.00000 -0.00083 -0.00083 -2.69686 D21 -0.00143 0.00000 0.00000 0.00146 0.00146 0.00004 D22 1.80118 0.00000 0.00000 -0.00041 -0.00041 1.80077 D23 1.78654 0.00005 0.00000 -0.00100 -0.00100 1.78554 D24 -1.80205 0.00001 0.00000 0.00130 0.00130 -1.80075 D25 0.00055 0.00001 0.00000 -0.00058 -0.00058 -0.00003 D26 3.03741 -0.00003 0.00000 0.00016 0.00016 3.03757 D27 0.91568 0.00003 0.00000 0.00125 0.00125 0.91693 D28 -1.09198 0.00001 0.00000 0.00098 0.00098 -1.09100 D29 -1.23396 0.00000 0.00000 0.00043 0.00043 -1.23353 D30 2.92749 0.00006 0.00000 0.00152 0.00152 2.92901 D31 0.91983 0.00004 0.00000 0.00125 0.00125 0.92108 D32 0.90556 -0.00008 0.00000 -0.00079 -0.00079 0.90477 D33 -1.21617 -0.00002 0.00000 0.00030 0.00030 -1.21587 D34 3.05936 -0.00004 0.00000 0.00002 0.00002 3.05938 D35 -0.90540 -0.00002 0.00000 0.00070 0.00070 -0.90470 D36 -3.06075 0.00002 0.00000 0.00143 0.00143 -3.05931 D37 1.21585 -0.00005 0.00000 0.00009 0.00009 1.21594 D38 -3.03826 0.00000 0.00000 0.00077 0.00077 -3.03748 D39 1.08958 0.00004 0.00000 0.00151 0.00151 1.09109 D40 -0.91701 -0.00003 0.00000 0.00017 0.00017 -0.91685 D41 1.23250 0.00002 0.00000 0.00110 0.00109 1.23359 D42 -0.92285 0.00005 0.00000 0.00183 0.00183 -0.92102 D43 -2.92944 -0.00001 0.00000 0.00049 0.00049 -2.92895 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.004482 0.001800 NO RMS Displacement 0.001558 0.001200 NO Predicted change in Energy=-2.841481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180610 1.219081 -0.058759 2 6 0 -0.655720 2.532719 -0.019601 3 1 0 -0.900795 0.397056 0.081499 4 1 0 -1.732152 2.695724 0.150060 5 6 0 1.237433 3.154894 1.818925 6 1 0 1.926161 3.994346 1.641579 7 1 0 0.342319 3.398605 2.409331 8 6 0 1.707625 1.854939 1.780225 9 1 0 2.770300 1.660426 1.571966 10 1 0 1.186476 1.064708 2.339812 11 6 0 1.174392 0.947960 -0.059507 12 1 0 1.528837 -0.081407 0.089896 13 1 0 1.889296 1.612011 -0.569045 14 6 0 0.212793 3.606821 0.019748 15 1 0 1.177151 3.581071 -0.510385 16 1 0 -0.169782 4.615315 0.229814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397465 0.000000 3 H 1.101845 2.152055 0.000000 4 H 2.152060 1.101845 2.445348 0.000000 5 C 3.046952 2.711329 3.898248 3.437206 0.000000 6 H 3.877077 3.400291 4.833841 4.158642 1.100217 7 H 3.333954 2.765059 3.996677 3.146709 1.099638 8 C 2.711385 3.046992 3.437288 3.898259 1.382918 9 H 3.400282 3.877060 4.158669 4.833812 2.155019 10 H 2.765122 3.334003 3.146814 3.996701 2.154715 11 C 1.381860 2.421232 2.151692 3.398028 2.898799 12 H 2.153039 3.408509 2.476309 4.283705 3.680775 13 H 2.167786 2.761648 3.111901 3.847913 2.916816 14 C 2.421204 1.381867 3.398011 2.151718 2.119237 15 H 2.761608 2.167793 3.847874 3.111924 2.368744 16 H 3.408490 2.153033 4.283700 2.476327 2.576501 6 7 8 9 10 6 H 0.000000 7 H 1.858200 0.000000 8 C 2.155004 2.154702 0.000000 9 H 2.482862 3.101216 1.100220 0.000000 10 H 3.101201 2.482844 1.099637 1.858216 0.000000 11 C 3.569218 3.576754 2.119330 2.390864 2.402188 12 H 4.379195 4.347194 2.576551 2.602258 2.548120 13 H 3.250190 3.802076 2.368773 2.315695 3.042194 14 C 2.390845 2.402132 2.898774 3.569129 3.576744 15 H 2.315764 3.042200 2.916818 3.250106 3.802078 16 H 2.602241 2.548122 3.680775 4.379135 4.347222 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.100763 1.852511 0.000000 14 C 2.828514 3.916621 2.671443 0.000000 15 H 2.671436 3.727971 2.094705 1.100769 0.000000 16 H 3.916632 4.996407 3.727978 1.098887 1.852508 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 1.255146 -0.698649 -0.286640 2 6 0 1.255058 0.698816 -0.286646 3 1 0 1.843190 -1.222552 -1.057219 4 1 0 1.843000 1.222796 -1.057250 5 6 0 -1.456040 0.691383 -0.252071 6 1 0 -2.000895 1.241327 0.529705 7 1 0 -1.300787 1.241345 -1.191560 8 6 0 -1.456010 -0.691535 -0.252080 9 1 0 -2.000724 -1.241534 0.529758 10 1 0 -1.300698 -1.241498 -1.191558 11 6 0 0.383829 -1.414252 0.512271 12 1 0 0.272396 -2.498198 0.370171 13 1 0 0.089449 -1.047379 1.507471 14 6 0 0.383624 1.414263 0.512288 15 1 0 0.089332 1.047326 1.507497 16 1 0 0.272094 2.498209 0.370254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764183 3.8582487 2.4540954 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1991667764 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=883444. SCF Done: E(RAM1) = 0.111654646096 A.U. after 12 cycles Convg = 0.7759D-08 -V/T = 1.0052 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 0.000005350 -0.000019094 0.000001470 2 6 0.000003968 0.000015658 0.000003624 3 1 0.000000279 0.000000153 0.000000183 4 1 0.000001926 0.000001099 -0.000002123 5 6 0.000004058 -0.000007525 0.000006916 6 1 0.000000045 -0.000000136 -0.000003015 7 1 -0.000000492 0.000000045 -0.000000243 8 6 -0.000004010 0.000005791 -0.000006494 9 1 -0.000002712 0.000001630 0.000002051 10 1 0.000000731 0.000000808 -0.000001356 11 6 -0.000002338 0.000001497 0.000001700 12 1 -0.000000856 -0.000000320 -0.000001160 13 1 0.000000064 0.000001368 0.000000080 14 6 -0.000005197 0.000000761 -0.000004969 15 1 -0.000001367 -0.000001766 0.000001459 16 1 0.000000550 0.000000031 0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019094 RMS 0.000004556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014338 RMS 0.000002329 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 22 28 29 30 32 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11039 0.00171 0.01115 0.01187 0.01234 Eigenvalues --- 0.01675 0.02113 0.02201 0.02840 0.03111 Eigenvalues --- 0.03394 0.03617 0.03958 0.04737 0.04781 Eigenvalues --- 0.04945 0.05213 0.05644 0.06001 0.06854 Eigenvalues --- 0.07261 0.07887 0.08133 0.10501 0.11911 Eigenvalues --- 0.12310 0.13392 0.13679 0.38600 0.38704 Eigenvalues --- 0.38748 0.38765 0.40168 0.40580 0.40719 Eigenvalues --- 0.41337 0.41805 0.42236 0.50449 0.57239 Eigenvalues --- 0.59439 0.79894 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D20 D12 1 -0.59124 -0.59036 -0.18231 0.16574 0.15543 D7 D15 R8 D10 R3 1 -0.15040 0.14758 0.14517 -0.14192 0.12433 RFO step: Lambda0=5.638480655D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 0.00001 0.00000 0.00002 0.00002 2.64085 R2 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R3 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61135 -0.00001 0.00000 -0.00002 -0.00002 2.61133 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R8 2.61334 -0.00001 0.00000 -0.00001 -0.00001 2.61332 R9 4.00478 0.00000 0.00000 0.00007 0.00007 4.00484 R10 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R11 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R12 4.00495 0.00000 0.00000 -0.00011 -0.00011 4.00484 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R15 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.11509 0.00000 0.00000 -0.00003 -0.00003 2.11506 A3 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A4 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06634 A5 2.11505 0.00000 0.00000 0.00003 0.00003 2.11508 A6 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08820 A7 2.01198 0.00000 0.00000 0.00002 0.00002 2.01199 A8 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A9 1.57391 0.00000 0.00000 -0.00004 -0.00004 1.57387 A10 2.09454 0.00000 0.00000 0.00002 0.00002 2.09455 A11 1.58579 0.00000 0.00000 -0.00001 -0.00001 1.58578 A12 1.91887 0.00000 0.00000 -0.00002 -0.00002 1.91885 A13 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A14 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A15 1.91881 0.00000 0.00000 0.00003 0.00003 1.91884 A16 2.01200 0.00000 0.00000 -0.00002 -0.00002 2.01199 A17 1.57384 0.00000 0.00000 0.00003 0.00003 1.57386 A18 1.58576 0.00000 0.00000 0.00001 0.00001 1.58578 A19 1.73380 0.00000 0.00000 0.00000 0.00000 1.73380 A20 2.09439 0.00000 0.00000 0.00000 0.00000 2.09438 A21 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A22 1.77390 0.00000 0.00000 0.00002 0.00002 1.77392 A23 1.55104 0.00000 0.00000 0.00002 0.00002 1.55106 A24 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A25 1.73382 0.00000 0.00000 -0.00003 -0.00003 1.73378 A26 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A27 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A28 1.55110 0.00000 0.00000 -0.00002 -0.00002 1.55107 A29 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A30 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D2 2.96466 0.00000 0.00000 0.00002 0.00002 2.96468 D3 -2.96462 0.00000 0.00000 -0.00005 -0.00005 -2.96466 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 1.04306 0.00000 0.00000 0.00002 0.00002 1.04308 D6 2.95120 0.00000 0.00000 0.00004 0.00004 2.95125 D7 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D8 -1.91942 0.00000 0.00000 0.00001 0.00001 -1.91941 D9 -0.01128 0.00000 0.00000 0.00004 0.00004 -0.01124 D10 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 D11 -1.04310 0.00000 0.00000 0.00001 0.00001 -1.04308 D12 0.60422 0.00000 0.00000 -0.00004 -0.00004 0.60418 D13 -2.95129 0.00000 0.00000 0.00004 0.00004 -2.95125 D14 1.91934 0.00000 0.00000 0.00006 0.00006 1.91941 D15 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D16 0.01114 0.00000 0.00000 0.00009 0.00009 0.01124 D17 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D18 2.69675 0.00000 0.00000 0.00003 0.00003 2.69679 D19 -1.78571 0.00000 0.00000 0.00007 0.00007 -1.78563 D20 -2.69686 0.00000 0.00000 0.00005 0.00005 -2.69681 D21 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D22 1.80077 0.00000 0.00000 0.00000 0.00000 1.80077 D23 1.78554 0.00000 0.00000 0.00006 0.00006 1.78560 D24 -1.80075 0.00000 0.00000 -0.00002 -0.00002 -1.80078 D25 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D26 3.03757 0.00000 0.00000 -0.00004 -0.00004 3.03753 D27 0.91693 0.00000 0.00000 -0.00003 -0.00003 0.91689 D28 -1.09100 0.00000 0.00000 -0.00005 -0.00005 -1.09105 D29 -1.23353 0.00000 0.00000 -0.00003 -0.00003 -1.23356 D30 2.92901 0.00000 0.00000 -0.00002 -0.00002 2.92899 D31 0.92108 0.00000 0.00000 -0.00003 -0.00003 0.92105 D32 0.90477 0.00000 0.00000 -0.00002 -0.00002 0.90475 D33 -1.21587 0.00000 0.00000 -0.00001 -0.00001 -1.21588 D34 3.05938 0.00000 0.00000 -0.00002 -0.00002 3.05935 D35 -0.90470 0.00000 0.00000 -0.00003 -0.00003 -0.90473 D36 -3.05931 0.00000 0.00000 -0.00003 -0.00003 -3.05935 D37 1.21594 0.00000 0.00000 -0.00004 -0.00004 1.21590 D38 -3.03748 0.00000 0.00000 -0.00003 -0.00003 -3.03751 D39 1.09109 0.00000 0.00000 -0.00003 -0.00003 1.09106 D40 -0.91685 0.00000 0.00000 -0.00004 -0.00004 -0.91689 D41 1.23359 0.00000 0.00000 -0.00002 -0.00002 1.23358 D42 -0.92102 0.00000 0.00000 -0.00002 -0.00002 -0.92104 D43 -2.92895 0.00000 0.00000 -0.00002 -0.00002 -2.92898 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.183591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,14) 2.1192 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1193 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3925 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.186 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.644 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.393 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.1832 -DE/DX = 0.0 ! ! A6 A(4,2,14) 119.6458 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2779 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9911 -DE/DX = 0.0 ! ! A9 A(6,5,14) 90.1781 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.008 -DE/DX = 0.0 ! ! A11 A(7,5,14) 90.859 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.9431 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9923 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0093 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.9396 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.2793 -DE/DX = 0.0 ! ! A17 A(9,8,11) 90.1743 -DE/DX = 0.0 ! ! A18 A(10,8,11) 90.8574 -DE/DX = 0.0 ! ! A19 A(1,11,8) 99.3392 -DE/DX = 0.0 ! ! A20 A(1,11,12) 119.9996 -DE/DX = 0.0 ! ! A21 A(1,11,13) 121.247 -DE/DX = 0.0 ! ! A22 A(8,11,12) 101.6367 -DE/DX = 0.0 ! ! A23 A(8,11,13) 88.8683 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.7432 -DE/DX = 0.0 ! ! A25 A(2,14,5) 99.3404 -DE/DX = 0.0 ! ! A26 A(2,14,15) 121.2467 -DE/DX = 0.0 ! ! A27 A(2,14,16) 119.9984 -DE/DX = 0.0 ! ! A28 A(5,14,15) 88.8713 -DE/DX = 0.0 ! ! A29 A(5,14,16) 101.6389 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7422 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0024 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 169.8627 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) -169.8601 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) 59.7627 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 169.0914 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -34.6174 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) -109.9749 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.6462 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 155.645 -DE/DX = 0.0 ! ! D11 D(1,2,14,5) -59.765 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 34.6193 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -169.0966 -DE/DX = 0.0 ! ! D14 D(4,2,14,5) 109.9702 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -155.6456 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 0.6385 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0081 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.5125 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.3134 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.5184 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0022 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.1763 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) 102.3038 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) -103.1756 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) -0.0015 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) 174.04 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 52.5362 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.5099 -DE/DX = 0.0 ! ! D29 D(7,5,14,2) -70.676 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 167.8202 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.7741 -DE/DX = 0.0 ! ! D32 D(8,5,14,2) 51.8394 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -69.6644 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.2894 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -51.8355 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.2857 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 69.668 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) -174.0349 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) 62.5148 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -52.5314 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) 70.6797 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -52.7705 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -167.8167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180610 1.219081 -0.058759 2 6 0 -0.655720 2.532719 -0.019601 3 1 0 -0.900795 0.397056 0.081499 4 1 0 -1.732152 2.695724 0.150060 5 6 0 1.237433 3.154894 1.818925 6 1 0 1.926161 3.994346 1.641579 7 1 0 0.342319 3.398605 2.409331 8 6 0 1.707625 1.854939 1.780225 9 1 0 2.770300 1.660426 1.571966 10 1 0 1.186476 1.064708 2.339812 11 6 0 1.174392 0.947960 -0.059507 12 1 0 1.528837 -0.081407 0.089896 13 1 0 1.889296 1.612011 -0.569045 14 6 0 0.212793 3.606821 0.019748 15 1 0 1.177151 3.581071 -0.510385 16 1 0 -0.169782 4.615315 0.229814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397465 0.000000 3 H 1.101845 2.152055 0.000000 4 H 2.152060 1.101845 2.445348 0.000000 5 C 3.046952 2.711329 3.898248 3.437206 0.000000 6 H 3.877077 3.400291 4.833841 4.158642 1.100217 7 H 3.333954 2.765059 3.996677 3.146709 1.099638 8 C 2.711385 3.046992 3.437288 3.898259 1.382918 9 H 3.400282 3.877060 4.158669 4.833812 2.155019 10 H 2.765122 3.334003 3.146814 3.996701 2.154715 11 C 1.381860 2.421232 2.151692 3.398028 2.898799 12 H 2.153039 3.408509 2.476309 4.283705 3.680775 13 H 2.167786 2.761648 3.111901 3.847913 2.916816 14 C 2.421204 1.381867 3.398011 2.151718 2.119237 15 H 2.761608 2.167793 3.847874 3.111924 2.368744 16 H 3.408490 2.153033 4.283700 2.476327 2.576501 6 7 8 9 10 6 H 0.000000 7 H 1.858200 0.000000 8 C 2.155004 2.154702 0.000000 9 H 2.482862 3.101216 1.100220 0.000000 10 H 3.101201 2.482844 1.099637 1.858216 0.000000 11 C 3.569218 3.576754 2.119330 2.390864 2.402188 12 H 4.379195 4.347194 2.576551 2.602258 2.548120 13 H 3.250190 3.802076 2.368773 2.315695 3.042194 14 C 2.390845 2.402132 2.898774 3.569129 3.576744 15 H 2.315764 3.042200 2.916818 3.250106 3.802078 16 H 2.602241 2.548122 3.680775 4.379135 4.347222 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.100763 1.852511 0.000000 14 C 2.828514 3.916621 2.671443 0.000000 15 H 2.671436 3.727971 2.094705 1.100769 0.000000 16 H 3.916632 4.996407 3.727978 1.098887 1.852508 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 1.255146 -0.698649 -0.286640 2 6 0 1.255058 0.698816 -0.286646 3 1 0 1.843190 -1.222552 -1.057219 4 1 0 1.843000 1.222796 -1.057250 5 6 0 -1.456040 0.691383 -0.252071 6 1 0 -2.000895 1.241327 0.529705 7 1 0 -1.300787 1.241345 -1.191560 8 6 0 -1.456010 -0.691535 -0.252080 9 1 0 -2.000724 -1.241534 0.529758 10 1 0 -1.300698 -1.241498 -1.191558 11 6 0 0.383829 -1.414252 0.512271 12 1 0 0.272396 -2.498198 0.370171 13 1 0 0.089449 -1.047379 1.507471 14 6 0 0.383624 1.414263 0.512288 15 1 0 0.089332 1.047326 1.507497 16 1 0 0.272094 2.498209 0.370254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764183 3.8582487 2.4540954 ********************************************************************** 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 -- -1.36475 -1.17080 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165123 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878544 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895378 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.891999 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212144 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895377 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891993 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169149 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890071 0.000000 0.000000 0.000000 14 C 0.000000 4.169133 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.897619 Mulliken atomic charges: 1 1 C -0.165116 2 C -0.165123 3 H 0.121456 4 H 0.121463 5 C -0.212133 6 H 0.104622 7 H 0.108001 8 C -0.212144 9 H 0.104623 10 H 0.108007 11 C -0.169149 12 H 0.102385 13 H 0.109929 14 C -0.169133 15 H 0.109929 16 H 0.102381 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 2 C -0.043660 5 C 0.000490 8 C 0.000487 11 C 0.043166 14 C 0.043177 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421991667764D+02 E-N=-2.403660397201D+02 KE=-2.140085696234D+01 1|1|UNPC-CHWS-LAP72|FTS|RAM1|ZDO|C6H10|SMW110|29-Oct-2012|0||# opt=(ca lcfc,ts,noeigen) freq am1 geom=connectivity||Diels Alder TS AM1||0,1|C ,-0.1806098952,1.2190807909,-0.0587589441|C,-0.655720095,2.5327194315, -0.0196005832|H,-0.9007949363,0.3970564791,0.0814987178|H,-1.732152336 8,2.6957236047,0.1500596498|C,1.2374325206,3.1548939051,1.8189253855|H ,1.9261606617,3.9943460695,1.6415788033|H,0.3423187642,3.3986053218,2. 4093310997|C,1.7076252841,1.8549391094,1.7802247072|H,2.7702998436,1.6 604256456,1.5719662439|H,1.1864760152,1.0647075587,2.3398121683|C,1.17 43923646,0.947960383,-0.0595068234|H,1.5288367311,-0.0814071486,0.0898 957797|H,1.8892958611,1.6120107725,-0.5690450082|C,0.2127925696,3.6068 207795,0.0197481809|H,1.1771508367,3.5810708599,-0.5103851872|H,-0.169 7818676,4.6153154574,0.2298143433||Version=EM64W-G09RevC.01|State=1-A| HF=0.1116546|RMSD=7.759e-009|RMSF=4.556e-006|Dipole=0.1799153,0.061754 7,0.1115541|PG=C01 [X(C6H10)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 16:21:40 2012. 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=1,29=7,30=1,38=1,40=1/1,3; 2/12=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=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Week_2\3ii_chex_ts_AM1_2.chk ------------------ Diels Alder TS AM1 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1806098952,1.2190807909,-0.0587589441 C,0,-0.655720095,2.5327194315,-0.0196005832 H,0,-0.9007949363,0.3970564791,0.0814987178 H,0,-1.7321523368,2.6957236047,0.1500596498 C,0,1.2374325206,3.1548939051,1.8189253855 H,0,1.9261606617,3.9943460695,1.6415788033 H,0,0.3423187642,3.3986053218,2.4093310997 C,0,1.7076252841,1.8549391094,1.7802247072 H,0,2.7702998436,1.6604256456,1.5719662439 H,0,1.1864760152,1.0647075587,2.3398121683 C,0,1.1743923646,0.947960383,-0.0595068234 H,0,1.5288367311,-0.0814071486,0.0898957797 H,0,1.8892958611,1.6120107725,-0.5690450082 C,0,0.2127925696,3.6068207795,0.0197481809 H,0,1.1771508367,3.5810708599,-0.5103851872 H,0,-0.1697818676,4.6153154574,0.2298143433 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.1192 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1193 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1008 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3925 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.186 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 119.644 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.393 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.1832 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 119.6458 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2779 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9911 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 90.1781 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.008 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 90.859 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 109.9431 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9923 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 120.0093 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 109.9396 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.2793 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 90.1743 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 90.8574 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 99.3392 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 119.9996 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 121.247 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 101.6367 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 88.8683 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.7432 calculate D2E/DX2 analytically ! ! A25 A(2,14,5) 99.3404 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 121.2467 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 119.9984 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 88.8713 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 101.6389 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7422 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0024 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 169.8627 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) -169.8601 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) 59.7627 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 169.0914 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -34.6174 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) -109.9749 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -0.6462 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 155.645 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,5) -59.765 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 34.6193 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -169.0966 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,5) 109.9702 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -155.6456 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 0.6385 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0081 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.5125 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) -102.3134 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.5184 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0022 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) 103.1763 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) 102.3038 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) -103.1756 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) -0.0015 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,2) 174.04 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 52.5362 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) -62.5099 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,2) -70.676 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 167.8202 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) 52.7741 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,2) 51.8394 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -69.6644 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 175.2894 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) -51.8355 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -175.2857 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 69.668 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) -174.0349 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) 62.5148 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -52.5314 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) 70.6797 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -52.7705 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -167.8167 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 -0.180610 1.219081 -0.058759 2 6 0 -0.655720 2.532719 -0.019601 3 1 0 -0.900795 0.397056 0.081499 4 1 0 -1.732152 2.695724 0.150060 5 6 0 1.237433 3.154894 1.818925 6 1 0 1.926161 3.994346 1.641579 7 1 0 0.342319 3.398605 2.409331 8 6 0 1.707625 1.854939 1.780225 9 1 0 2.770300 1.660426 1.571966 10 1 0 1.186476 1.064708 2.339812 11 6 0 1.174392 0.947960 -0.059507 12 1 0 1.528837 -0.081407 0.089896 13 1 0 1.889296 1.612011 -0.569045 14 6 0 0.212793 3.606821 0.019748 15 1 0 1.177151 3.581071 -0.510385 16 1 0 -0.169782 4.615315 0.229814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397465 0.000000 3 H 1.101845 2.152055 0.000000 4 H 2.152060 1.101845 2.445348 0.000000 5 C 3.046952 2.711329 3.898248 3.437206 0.000000 6 H 3.877077 3.400291 4.833841 4.158642 1.100217 7 H 3.333954 2.765059 3.996677 3.146709 1.099638 8 C 2.711385 3.046992 3.437288 3.898259 1.382918 9 H 3.400282 3.877060 4.158669 4.833812 2.155019 10 H 2.765122 3.334003 3.146814 3.996701 2.154715 11 C 1.381860 2.421232 2.151692 3.398028 2.898799 12 H 2.153039 3.408509 2.476309 4.283705 3.680775 13 H 2.167786 2.761648 3.111901 3.847913 2.916816 14 C 2.421204 1.381867 3.398011 2.151718 2.119237 15 H 2.761608 2.167793 3.847874 3.111924 2.368744 16 H 3.408490 2.153033 4.283700 2.476327 2.576501 6 7 8 9 10 6 H 0.000000 7 H 1.858200 0.000000 8 C 2.155004 2.154702 0.000000 9 H 2.482862 3.101216 1.100220 0.000000 10 H 3.101201 2.482844 1.099637 1.858216 0.000000 11 C 3.569218 3.576754 2.119330 2.390864 2.402188 12 H 4.379195 4.347194 2.576551 2.602258 2.548120 13 H 3.250190 3.802076 2.368773 2.315695 3.042194 14 C 2.390845 2.402132 2.898774 3.569129 3.576744 15 H 2.315764 3.042200 2.916818 3.250106 3.802078 16 H 2.602241 2.548122 3.680775 4.379135 4.347222 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.100763 1.852511 0.000000 14 C 2.828514 3.916621 2.671443 0.000000 15 H 2.671436 3.727971 2.094705 1.100769 0.000000 16 H 3.916632 4.996407 3.727978 1.098887 1.852508 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 1.255146 -0.698649 -0.286640 2 6 0 1.255058 0.698816 -0.286646 3 1 0 1.843190 -1.222552 -1.057219 4 1 0 1.843000 1.222796 -1.057250 5 6 0 -1.456040 0.691383 -0.252071 6 1 0 -2.000895 1.241327 0.529705 7 1 0 -1.300787 1.241345 -1.191560 8 6 0 -1.456010 -0.691535 -0.252080 9 1 0 -2.000724 -1.241534 0.529758 10 1 0 -1.300698 -1.241498 -1.191558 11 6 0 0.383829 -1.414252 0.512271 12 1 0 0.272396 -2.498198 0.370171 13 1 0 0.089449 -1.047379 1.507471 14 6 0 0.383624 1.414263 0.512288 15 1 0 0.089332 1.047326 1.507497 16 1 0 0.272094 2.498209 0.370254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764183 3.8582487 2.4540954 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1991667764 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: \\ic.ac.uk\homes\smw110\Desktop\Week_2\3ii_chex_ts_AM1_2.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=883444. SCF Done: E(RAM1) = 0.111654646096 A.U. after 2 cycles Convg = 0.1829D-08 -V/T = 1.0052 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=803419. 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=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-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=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36475 -1.17080 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165123 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878544 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895378 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.891999 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212144 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895377 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891993 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169149 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890071 0.000000 0.000000 0.000000 14 C 0.000000 4.169133 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.897619 Mulliken atomic charges: 1 1 C -0.165116 2 C -0.165123 3 H 0.121456 4 H 0.121463 5 C -0.212133 6 H 0.104622 7 H 0.108001 8 C -0.212144 9 H 0.104623 10 H 0.108007 11 C -0.169149 12 H 0.102385 13 H 0.109929 14 C -0.169133 15 H 0.109929 16 H 0.102381 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 2 C -0.043660 5 C 0.000490 8 C 0.000487 11 C 0.043166 14 C 0.043177 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168922 2 C -0.168953 3 H 0.101522 4 H 0.101533 5 C -0.129075 6 H 0.064625 7 H 0.052428 8 C -0.129071 9 H 0.064626 10 H 0.052436 11 C -0.032840 12 H 0.067333 13 H 0.044901 14 C -0.032810 15 H 0.044897 16 H 0.067331 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067400 2 C -0.067420 3 H 0.000000 4 H 0.000000 5 C -0.012022 6 H 0.000000 7 H 0.000000 8 C -0.012009 9 H 0.000000 10 H 0.000000 11 C 0.079394 12 H 0.000000 13 H 0.000000 14 C 0.079418 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= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421991667764D+02 E-N=-2.403660397198D+02 KE=-2.140085696243D+01 Exact polarizability: 66.763 0.000 74.363 -8.393 -0.001 41.026 Approx polarizability: 55.348 0.001 63.271 -7.301 -0.001 28.362 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 --- -956.1947 -1.6857 -0.0570 -0.0032 0.0181 2.3564 Low frequencies --- 2.6197 147.2713 246.6380 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -956.1947 147.2713 246.6380 Red. masses -- 6.2258 1.9527 4.8561 Frc consts -- 3.3538 0.0250 0.1740 IR Inten -- 5.6231 0.2692 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 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 3 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 4 1 0.12 0.05 0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 5 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 6 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 7 1 -0.22 -0.06 -0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 8 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 9 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 10 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 11 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 12 1 -0.08 0.05 -0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 13 1 0.27 -0.08 0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 14 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 15 1 0.27 0.08 0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3881 389.6207 422.0947 Red. masses -- 2.8226 2.8256 2.0647 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4974 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 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 3 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 4 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 6 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 7 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 8 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 9 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 10 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 11 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 12 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 13 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 14 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 16 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 7 8 9 A A A Frequencies -- 506.0100 629.6278 685.4318 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8482 0.5522 1.2969 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 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 3 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 4 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 6 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 7 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 8 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 9 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 10 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 11 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 12 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 13 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 14 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 15 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.4748 816.7449 876.3297 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2690 0.3661 0.3664 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 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 3 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 4 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 5 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 6 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 7 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 8 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 9 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 10 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 11 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 12 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 13 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 14 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 15 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 16 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1809 923.2305 938.4585 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2582 29.2462 0.9493 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 -0.01 0.03 0.02 -0.05 0.01 -0.05 0.01 0.00 -0.01 3 1 -0.08 0.02 -0.06 0.38 -0.05 0.32 -0.01 -0.02 0.03 4 1 -0.08 -0.02 -0.06 0.38 0.05 0.32 0.01 -0.02 -0.03 5 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 0.05 6 1 0.29 0.05 0.13 0.08 -0.01 0.05 -0.42 -0.03 -0.22 7 1 0.27 0.00 0.09 0.09 0.04 0.03 0.49 0.04 0.14 8 6 0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 -0.05 9 1 0.28 -0.05 0.13 0.08 0.01 0.05 0.42 -0.03 0.22 10 1 0.27 0.00 0.09 0.09 -0.04 0.03 -0.49 0.04 -0.14 11 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 0.00 0.01 12 1 -0.32 0.05 -0.02 -0.37 0.05 -0.13 0.01 -0.01 0.03 13 1 -0.34 0.20 -0.20 0.25 -0.01 0.09 0.06 0.00 0.02 14 6 -0.03 -0.01 -0.04 0.02 0.01 0.03 0.00 0.00 -0.01 15 1 -0.34 -0.20 -0.20 0.25 0.01 0.09 -0.06 0.00 -0.02 16 1 -0.32 -0.05 -0.02 -0.37 -0.05 -0.13 -0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3621 992.5139 1046.3859 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6406 2.4795 1.3732 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 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 3 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 4 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 6 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 7 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 8 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 9 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 10 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 11 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 12 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 13 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 14 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 15 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 16 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.5057 1100.6162 1101.1055 Red. masses -- 1.5751 1.2071 1.3599 Frc consts -- 1.0996 0.8615 0.9714 IR Inten -- 0.1025 35.2282 0.0746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 0.04 0.02 2 6 -0.01 -0.06 0.08 0.00 -0.01 0.03 0.02 0.04 -0.02 3 1 0.01 -0.21 0.02 -0.01 0.04 -0.01 0.00 0.14 -0.04 4 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 0.14 0.04 5 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 -0.08 -0.01 -0.02 6 1 0.12 0.04 0.06 0.30 0.09 0.15 0.28 0.10 0.14 7 1 0.20 0.01 0.04 0.34 0.11 0.11 0.31 0.04 0.08 8 6 0.04 -0.01 0.01 -0.05 0.00 -0.02 0.08 -0.01 0.02 9 1 -0.12 0.04 -0.06 0.32 -0.09 0.16 -0.27 0.10 -0.13 10 1 -0.20 0.01 -0.04 0.36 -0.11 0.11 -0.29 0.04 -0.07 11 6 0.04 0.09 0.05 -0.06 0.02 -0.04 0.05 -0.06 0.02 12 1 0.21 0.11 -0.36 0.28 -0.04 0.12 -0.37 0.00 0.02 13 1 -0.37 -0.22 0.02 0.34 -0.06 0.11 -0.23 0.18 -0.14 14 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 -0.06 -0.06 -0.02 15 1 0.37 -0.22 -0.02 0.33 0.05 0.10 0.25 0.19 0.15 16 1 -0.21 0.11 0.36 0.25 0.04 0.12 0.39 0.00 -0.01 22 23 24 A A A Frequencies -- 1170.6402 1208.3272 1268.0179 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0805 0.2402 0.4084 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 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 3 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 4 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 7 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 10 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 12 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 13 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 14 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.6917 1370.8608 1393.0734 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2919 1.3827 1.2607 IR Inten -- 0.0219 0.4079 0.7287 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 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 3 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 4 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 6 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 7 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 8 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 9 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 10 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 11 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 12 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 13 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 14 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 15 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 16 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 28 29 30 A A A Frequencies -- 1395.6049 1484.0954 1540.6119 Red. masses -- 1.1157 1.8383 3.7962 Frc consts -- 1.2803 2.3856 5.3087 IR Inten -- 0.2957 0.9725 3.6780 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 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 3 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 4 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 5 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 6 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 7 1 -0.16 0.37 0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 8 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 9 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 10 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 11 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 12 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 13 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 14 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 15 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.7092 1720.4489 3144.6536 Red. masses -- 6.6522 8.8678 1.0978 Frc consts -- 11.1902 15.4650 6.3963 IR Inten -- 3.8896 0.0621 0.0033 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 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 3 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 4 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 5 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 6 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 7 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 8 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 9 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 10 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 11 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 12 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 13 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 14 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 15 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 16 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1854 3150.6526 3174.1918 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5810 IR Inten -- 3.0278 0.7813 7.6423 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 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 3 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 4 1 0.14 0.13 -0.18 0.19 0.17 -0.24 -0.03 -0.03 0.04 5 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 6 1 0.02 -0.03 -0.03 -0.08 0.09 0.11 0.28 -0.30 -0.40 7 1 0.00 0.02 -0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 8 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 9 1 0.02 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 10 1 0.00 -0.02 -0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 11 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.04 0.30 0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 13 1 -0.16 0.18 0.52 0.14 -0.16 -0.46 0.00 0.00 -0.01 14 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 0.53 -0.14 -0.15 0.45 0.00 0.00 -0.01 16 1 0.04 -0.31 0.02 0.04 -0.27 0.02 -0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 3174.5825 3183.4473 3187.2161 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3735 42.2141 18.2806 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 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 3 1 -0.33 0.29 0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 4 1 0.33 0.29 -0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 6 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 7 1 0.00 0.01 -0.02 0.01 0.02 -0.04 -0.09 -0.28 0.49 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 9 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 10 1 0.00 0.01 0.03 0.01 -0.02 -0.04 -0.09 0.28 0.49 11 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 12 1 0.03 0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 13 1 -0.08 0.08 0.26 -0.07 0.07 0.22 -0.02 0.03 0.06 14 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 0.08 0.08 -0.25 -0.07 -0.07 0.22 -0.02 -0.03 0.06 16 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8959 3197.8603 3198.5509 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1360 4.4169 40.7622 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 4 1 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 5 6 0.01 -0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 1 -0.14 0.14 0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 7 1 0.05 0.17 -0.29 -0.01 -0.03 0.06 -0.06 -0.19 0.34 8 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 9 1 0.14 0.14 -0.21 0.04 0.04 -0.06 -0.18 -0.18 0.27 10 1 -0.05 0.17 0.29 -0.01 0.03 0.05 0.06 -0.19 -0.34 11 6 0.01 0.03 -0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 12 1 -0.05 -0.46 -0.07 0.06 0.61 0.09 -0.04 -0.37 -0.05 13 1 -0.07 0.10 0.25 0.08 -0.12 -0.29 -0.06 0.09 0.21 14 6 -0.01 0.03 0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 15 1 0.07 0.11 -0.25 0.08 0.13 -0.29 0.06 0.09 -0.21 16 1 0.05 -0.46 0.07 0.06 -0.61 0.09 0.04 -0.37 0.05 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.37859 467.76177 735.39978 X 0.99964 -0.00002 -0.02693 Y 0.00002 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37642 3.85825 2.45410 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.1 (Joules/Mol) 88.86834 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.89 354.86 391.91 560.58 607.30 (Kelvin) 728.03 905.89 986.18 1049.55 1175.11 1260.84 1318.18 1328.32 1350.23 1416.28 1428.00 1505.51 1566.11 1583.54 1584.24 1684.29 1738.51 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.11 2475.34 4524.45 4530.97 4533.08 4566.95 4567.51 4580.26 4585.69 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207882D-51 -51.682182 -119.002622 Total V=0 0.287532D+14 13.458686 30.989769 Vib (Bot) 0.527536D-64 -64.277748 -148.004985 Vib (Bot) 1 0.137791D+01 0.139222 0.320571 Vib (Bot) 2 0.792582D+00 -0.100956 -0.232459 Vib (Bot) 3 0.708641D+00 -0.149574 -0.344406 Vib (Bot) 4 0.460909D+00 -0.336384 -0.774554 Vib (Bot) 5 0.415328D+00 -0.381608 -0.878686 Vib (Bot) 6 0.323066D+00 -0.490709 -1.129900 Vib (V=0) 0.729659D+01 0.863120 1.987407 Vib (V=0) 1 0.196583D+01 0.293545 0.675913 Vib (V=0) 2 0.143712D+01 0.157492 0.362638 Vib (V=0) 3 0.136728D+01 0.135857 0.312823 Vib (V=0) 4 0.118003D+01 0.071892 0.165538 Vib (V=0) 5 0.115000D+01 0.060697 0.139760 Vib (V=0) 6 0.109529D+01 0.039530 0.091020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129769 11.811729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005352 -0.000019095 0.000001468 2 6 0.000003968 0.000015659 0.000003626 3 1 0.000000279 0.000000153 0.000000183 4 1 0.000001926 0.000001099 -0.000002123 5 6 0.000004058 -0.000007525 0.000006916 6 1 0.000000045 -0.000000136 -0.000003016 7 1 -0.000000492 0.000000045 -0.000000243 8 6 -0.000004009 0.000005794 -0.000006490 9 1 -0.000002712 0.000001629 0.000002050 10 1 0.000000731 0.000000808 -0.000001356 11 6 -0.000002339 0.000001496 0.000001701 12 1 -0.000000856 -0.000000320 -0.000001161 13 1 0.000000064 0.000001368 0.000000081 14 6 -0.000005199 0.000000761 -0.000004971 15 1 -0.000001366 -0.000001766 0.000001460 16 1 0.000000550 0.000000031 0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019095 RMS 0.000004556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014339 RMS 0.000002329 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. ITU= 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13405 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46857 0.60909 Eigenvalues --- 0.61215 0.72710 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R8 1 -0.57804 -0.57795 -0.17505 0.17504 0.15641 D12 D7 D15 D10 R1 1 0.15251 -0.15250 0.14058 -0.14057 -0.13471 Angle between quadratic step and forces= 71.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 0.00001 0.00000 0.00002 0.00002 2.64085 R2 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R3 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61135 -0.00001 0.00000 -0.00001 -0.00001 2.61134 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R8 2.61334 -0.00001 0.00000 -0.00001 -0.00001 2.61333 R9 4.00478 0.00000 0.00000 0.00005 0.00005 4.00483 R10 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R11 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R12 4.00495 0.00000 0.00000 -0.00012 -0.00012 4.00483 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R15 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.11509 0.00000 0.00000 -0.00003 -0.00003 2.11507 A3 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11505 0.00000 0.00000 0.00002 0.00002 2.11507 A6 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A7 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A8 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A9 1.57391 0.00000 0.00000 -0.00003 -0.00003 1.57387 A10 2.09454 0.00000 0.00000 0.00002 0.00002 2.09455 A11 1.58579 0.00000 0.00000 -0.00001 -0.00001 1.58578 A12 1.91887 0.00000 0.00000 -0.00003 -0.00003 1.91884 A13 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A14 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A15 1.91881 0.00000 0.00000 0.00003 0.00003 1.91884 A16 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A17 1.57384 0.00000 0.00000 0.00003 0.00003 1.57387 A18 1.58576 0.00000 0.00000 0.00002 0.00002 1.58578 A19 1.73380 0.00000 0.00000 0.00000 0.00000 1.73379 A20 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A21 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A22 1.77390 0.00000 0.00000 0.00003 0.00003 1.77392 A23 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A24 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A25 1.73382 0.00000 0.00000 -0.00002 -0.00002 1.73379 A26 2.11615 0.00000 0.00000 -0.00001 -0.00001 2.11615 A27 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A28 1.55110 0.00000 0.00000 -0.00002 -0.00002 1.55107 A29 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A30 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 2.96466 0.00000 0.00000 0.00000 0.00000 2.96467 D3 -2.96462 0.00000 0.00000 -0.00005 -0.00005 -2.96467 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04306 0.00000 0.00000 0.00003 0.00003 1.04308 D6 2.95120 0.00000 0.00000 0.00005 0.00005 2.95126 D7 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D8 -1.91942 0.00000 0.00000 0.00002 0.00002 -1.91940 D9 -0.01128 0.00000 0.00000 0.00005 0.00005 -0.01123 D10 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 D11 -1.04310 0.00000 0.00000 0.00001 0.00001 -1.04308 D12 0.60422 0.00000 0.00000 -0.00003 -0.00003 0.60419 D13 -2.95129 0.00000 0.00000 0.00004 0.00004 -2.95126 D14 1.91934 0.00000 0.00000 0.00006 0.00006 1.91940 D15 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D16 0.01114 0.00000 0.00000 0.00008 0.00008 0.01123 D17 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D18 2.69675 0.00000 0.00000 0.00004 0.00004 2.69679 D19 -1.78571 0.00000 0.00000 0.00009 0.00009 -1.78562 D20 -2.69686 0.00000 0.00000 0.00006 0.00006 -2.69679 D21 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D22 1.80077 0.00000 0.00000 0.00001 0.00001 1.80077 D23 1.78554 0.00000 0.00000 0.00008 0.00008 1.78562 D24 -1.80075 0.00000 0.00000 -0.00002 -0.00002 -1.80077 D25 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D26 3.03757 0.00000 0.00000 -0.00004 -0.00004 3.03753 D27 0.91693 0.00000 0.00000 -0.00003 -0.00003 0.91690 D28 -1.09100 0.00000 0.00000 -0.00004 -0.00004 -1.09105 D29 -1.23353 0.00000 0.00000 -0.00003 -0.00003 -1.23356 D30 2.92901 0.00000 0.00000 -0.00002 -0.00002 2.92900 D31 0.92108 0.00000 0.00000 -0.00003 -0.00003 0.92105 D32 0.90477 0.00000 0.00000 -0.00002 -0.00002 0.90475 D33 -1.21587 0.00000 0.00000 -0.00001 -0.00001 -1.21588 D34 3.05938 0.00000 0.00000 -0.00002 -0.00002 3.05936 D35 -0.90470 0.00000 0.00000 -0.00004 -0.00004 -0.90475 D36 -3.05931 0.00000 0.00000 -0.00004 -0.00004 -3.05936 D37 1.21594 0.00000 0.00000 -0.00005 -0.00005 1.21588 D38 -3.03748 0.00000 0.00000 -0.00004 -0.00004 -3.03753 D39 1.09109 0.00000 0.00000 -0.00004 -0.00004 1.09105 D40 -0.91685 0.00000 0.00000 -0.00005 -0.00005 -0.91690 D41 1.23359 0.00000 0.00000 -0.00003 -0.00003 1.23356 D42 -0.92102 0.00000 0.00000 -0.00003 -0.00003 -0.92105 D43 -2.92895 0.00000 0.00000 -0.00004 -0.00004 -2.92900 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.206850D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,14) 2.1192 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1193 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3925 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.186 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.644 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.393 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.1832 -DE/DX = 0.0 ! ! A6 A(4,2,14) 119.6458 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2779 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9911 -DE/DX = 0.0 ! ! A9 A(6,5,14) 90.1781 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.008 -DE/DX = 0.0 ! ! A11 A(7,5,14) 90.859 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.9431 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9923 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0093 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.9396 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.2793 -DE/DX = 0.0 ! ! A17 A(9,8,11) 90.1743 -DE/DX = 0.0 ! ! A18 A(10,8,11) 90.8574 -DE/DX = 0.0 ! ! A19 A(1,11,8) 99.3392 -DE/DX = 0.0 ! ! A20 A(1,11,12) 119.9996 -DE/DX = 0.0 ! ! A21 A(1,11,13) 121.247 -DE/DX = 0.0 ! ! A22 A(8,11,12) 101.6367 -DE/DX = 0.0 ! ! A23 A(8,11,13) 88.8683 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.7432 -DE/DX = 0.0 ! ! A25 A(2,14,5) 99.3404 -DE/DX = 0.0 ! ! A26 A(2,14,15) 121.2467 -DE/DX = 0.0 ! ! A27 A(2,14,16) 119.9984 -DE/DX = 0.0 ! ! A28 A(5,14,15) 88.8713 -DE/DX = 0.0 ! ! A29 A(5,14,16) 101.6389 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7422 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0024 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 169.8627 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) -169.8601 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) 59.7627 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 169.0914 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -34.6174 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) -109.9749 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.6462 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 155.645 -DE/DX = 0.0 ! ! D11 D(1,2,14,5) -59.765 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 34.6193 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -169.0966 -DE/DX = 0.0 ! ! D14 D(4,2,14,5) 109.9702 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -155.6456 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 0.6385 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0081 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.5125 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.3134 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.5184 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0022 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.1763 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) 102.3038 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) -103.1756 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) -0.0015 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) 174.04 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 52.5362 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.5099 -DE/DX = 0.0 ! ! D29 D(7,5,14,2) -70.676 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 167.8202 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.7741 -DE/DX = 0.0 ! ! D32 D(8,5,14,2) 51.8394 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -69.6644 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.2894 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -51.8355 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.2857 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 69.668 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) -174.0349 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) 62.5148 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -52.5314 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) 70.6797 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -52.7705 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -167.8167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RAM1|ZDO|C6H10|SMW110|29-Oct-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Diels Alder TS AM1||0,1|C,-0.1806098952,1.2190807909,-0.0587589441|C,-0.655720095,2.5 327194315,-0.0196005832|H,-0.9007949363,0.3970564791,0.0814987178|H,-1 .7321523368,2.6957236047,0.1500596498|C,1.2374325206,3.1548939051,1.81 89253855|H,1.9261606617,3.9943460695,1.6415788033|H,0.3423187642,3.398 6053218,2.4093310997|C,1.7076252841,1.8549391094,1.7802247072|H,2.7702 998436,1.6604256456,1.5719662439|H,1.1864760152,1.0647075587,2.3398121 683|C,1.1743923646,0.947960383,-0.0595068234|H,1.5288367311,-0.0814071 486,0.0898957797|H,1.8892958611,1.6120107725,-0.5690450082|C,0.2127925 696,3.6068207795,0.0197481809|H,1.1771508367,3.5810708599,-0.510385187 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