Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74439/Gau-21039.inp -scrdir=/home/scan-user-1/run/74439/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21040. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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: EM64L-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4015997.cx1b/rwf ---------------------------------------------------- # 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; ------------------------------------ cis-butadiene/ethene TS optimisation ------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.28029 0.48321 -0.42025 C -0.02215 0.21896 0.0085 C -0.94661 2.81556 -0.03493 C -1.75026 1.80327 -0.44233 H -1.91482 -0.31604 -0.74192 H -2.74363 2.01192 -0.78086 H -1.30544 3.82346 -0.05179 H 0.33668 -0.78893 0.02536 C 0.1749 2.47532 1.56372 H 0.75332 3.25246 1.10943 H -0.75706 2.70794 2.03516 C 0.62265 1.19641 1.542 H 1.55461 0.96378 1.07056 H 0.04423 0.41927 1.99629 H 0.04676 2.60692 0.30359 H 0.61238 1.01821 0.33016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3552 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3552 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.2734 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.2249 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.0 calculate D2E/DX2 analytically ! ! A6 A(8,2,16) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,3,15) 120.0 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.0 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A15 A(10,9,15) 63.8454 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A17 A(11,9,15) 109.0187 calculate D2E/DX2 analytically ! ! A18 A(12,9,15) 96.5987 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A21 A(9,12,16) 98.6482 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A23 A(13,12,16) 62.5992 calculate D2E/DX2 analytically ! ! A24 A(14,12,16) 108.0498 calculate D2E/DX2 analytically ! ! A25 A(3,15,9) 115.2543 calculate D2E/DX2 analytically ! ! A26 A(2,16,12) 114.2709 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -180.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) -0.0002 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) 179.9999 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,12) 96.3195 calculate D2E/DX2 analytically ! ! D10 D(8,2,16,12) -83.6807 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) -179.9998 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,6) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,1) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,6) -179.9999 calculate D2E/DX2 analytically ! ! D15 D(4,3,15,9) -94.8804 calculate D2E/DX2 analytically ! ! D16 D(7,3,15,9) 85.1195 calculate D2E/DX2 analytically ! ! D17 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D18 D(10,9,12,14) -180.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,12,16) -63.2752 calculate D2E/DX2 analytically ! ! D20 D(11,9,12,13) 179.9999 calculate D2E/DX2 analytically ! ! D21 D(11,9,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,16) 116.7246 calculate D2E/DX2 analytically ! ! D23 D(15,9,12,13) 63.5388 calculate D2E/DX2 analytically ! ! D24 D(15,9,12,14) -116.4612 calculate D2E/DX2 analytically ! ! D25 D(15,9,12,16) 0.2636 calculate D2E/DX2 analytically ! ! D26 D(10,9,15,3) -120.6597 calculate D2E/DX2 analytically ! ! D27 D(11,9,15,3) -5.8296 calculate D2E/DX2 analytically ! ! D28 D(12,9,15,3) 119.0792 calculate D2E/DX2 analytically ! ! D29 D(9,12,16,2) -120.1005 calculate D2E/DX2 analytically ! ! D30 D(13,12,16,2) 120.5051 calculate D2E/DX2 analytically ! ! D31 D(14,12,16,2) 5.4552 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280289 0.483214 -0.420255 2 6 0 -0.022153 0.218961 0.008500 3 6 0 -0.946608 2.815562 -0.034931 4 6 0 -1.750263 1.803274 -0.442334 5 1 0 -1.914817 -0.316039 -0.741920 6 1 0 -2.743626 2.011916 -0.780858 7 1 0 -1.305444 3.823457 -0.051787 8 1 0 0.336682 -0.788935 0.025358 9 6 0 0.174896 2.475315 1.563718 10 1 0 0.753318 3.252456 1.109428 11 1 0 -0.757055 2.707938 2.035155 12 6 0 0.622655 1.196406 1.541998 13 1 0 1.554606 0.963783 1.070559 14 1 0 0.044233 0.419265 1.996288 15 1 0 0.046756 2.606921 0.303591 16 1 0 0.612375 1.018214 0.330164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.387397 2.756600 0.000000 4 C 1.401400 2.387397 1.355200 0.000000 5 H 1.070000 2.105120 3.353236 2.146700 0.000000 6 H 2.146700 3.353236 2.105120 1.070000 2.471400 7 H 3.360599 3.826600 1.070000 2.105120 4.240643 8 H 2.105120 1.070000 3.826600 3.360599 2.425200 9 C 3.165783 2.747484 1.982226 2.860441 4.180255 10 H 3.760876 3.318960 2.095276 3.282684 4.824997 11 H 3.354431 3.292783 2.081531 2.818303 4.265794 12 C 2.824938 1.929454 2.751537 3.152238 3.733971 13 H 3.238843 2.041788 3.302614 3.730382 4.118242 14 H 2.756470 1.998957 3.293912 3.329050 3.446206 15 H 2.606747 2.407111 1.070000 2.105120 3.672133 16 H 2.105120 1.070000 2.407111 2.606747 3.052261 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 4.240643 4.896600 0.000000 9 C 3.772208 2.572693 3.612209 0.000000 10 H 4.164222 2.431659 4.204953 1.070000 0.000000 11 H 3.515799 2.429082 4.178955 1.070000 1.853294 12 C 4.170440 3.627549 2.514668 1.355200 2.105120 13 H 4.795949 4.197294 2.376511 2.105120 2.425200 14 H 4.245143 4.195803 2.330201 2.105120 3.052261 15 H 3.052261 1.853294 3.419548 1.273444 1.251127 16 H 3.672133 3.419548 1.853294 1.958619 2.370434 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 H 3.052261 1.070000 0.000000 14 H 2.425200 1.070000 1.853294 0.000000 15 H 1.911709 1.963380 2.358336 2.766056 0.000000 16 H 2.763603 1.224909 1.199561 1.859435 1.686600 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 -1.356597 -0.713398 0.128956 2 6 0 -0.257958 -1.375820 -0.307800 3 6 0 -0.298894 1.380468 -0.314503 4 6 0 -1.377408 0.687843 0.125549 5 1 0 -2.208140 -1.260260 0.476400 6 1 0 -2.244840 1.210860 0.470390 7 1 0 -0.314782 2.450347 -0.317102 8 1 0 -0.242069 -2.445699 -0.305198 9 6 0 1.481740 0.686317 0.211535 10 1 0 1.761765 1.233620 -0.664219 11 1 0 1.213061 1.208793 1.105811 12 6 0 1.467367 -0.668604 0.188075 13 1 0 1.736044 -1.191081 -0.706201 14 1 0 1.187341 -1.215907 1.063829 15 1 0 0.568538 0.857451 -0.659346 16 1 0 0.593583 -0.828958 -0.655245 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0864538 3.9709330 2.4098332 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 146.5362297521 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.378868712205 A.U. after 17 cycles Convg = 0.3821D-08 -V/T = 1.0175 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.71D-02 Max=8.73D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.08D-03 Max=3.53D-02 LinEq1: Iter= 2 NonCon= 48 RMS=7.24D-04 Max=8.67D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.73D-04 Max=1.38D-03 LinEq1: Iter= 4 NonCon= 48 RMS=3.32D-05 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 31 RMS=4.50D-06 Max=2.29D-05 LinEq1: Iter= 6 NonCon= 0 RMS=8.20D-07 Max=6.24D-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 -- -1.49096 -1.23413 -1.15723 -0.88792 -0.87442 Alpha occ. eigenvalues -- -0.65755 -0.64873 -0.62162 -0.56676 -0.51041 Alpha occ. eigenvalues -- -0.50752 -0.48658 -0.46678 -0.43719 -0.41770 Alpha occ. eigenvalues -- -0.32934 -0.30000 Alpha virt. eigenvalues -- 0.01609 0.03804 0.09758 0.13758 0.14567 Alpha virt. eigenvalues -- 0.15379 0.15971 0.16610 0.16820 0.17897 Alpha virt. eigenvalues -- 0.18072 0.19049 0.19414 0.19591 0.20706 Alpha virt. eigenvalues -- 0.21584 0.22213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.288848 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.277952 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154032 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877446 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877612 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.884626 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.883217 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270505 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883584 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866843 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250448 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.884637 0.000000 0.000000 0.000000 14 H 0.000000 0.864955 0.000000 0.000000 15 H 0.000000 0.000000 0.797529 0.000000 16 H 0.000000 0.000000 0.000000 0.787770 Mulliken atomic charges: 1 1 C -0.149996 2 C -0.288848 3 C -0.277952 4 C -0.154032 5 H 0.122554 6 H 0.122388 7 H 0.115374 8 H 0.116783 9 C -0.270505 10 H 0.116416 11 H 0.133157 12 C -0.250448 13 H 0.115363 14 H 0.135045 15 H 0.202471 16 H 0.212230 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027442 2 C 0.040165 3 C 0.039892 4 C -0.031644 9 C -0.020931 12 C -0.000040 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.149996 2 C -0.288848 3 C -0.277952 4 C -0.154032 5 H 0.122554 6 H 0.122388 7 H 0.115374 8 H 0.116783 9 C -0.270505 10 H 0.116416 11 H 0.133157 12 C -0.250448 13 H 0.115363 14 H 0.135045 15 H 0.202471 16 H 0.212230 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027442 2 C 0.040165 3 C 0.039892 4 C -0.031644 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.020931 10 H 0.000000 11 H 0.000000 12 C -0.000040 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4604 Y= -0.0657 Z= 0.0606 Tot= 0.4690 N-N= 1.465362297521D+02 E-N=-2.474467415892D+02 KE=-2.167832922918D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.811 0.755 63.035 -5.927 0.208 17.980 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013914431 -0.013289620 0.001297654 2 6 -0.069411833 -0.064237414 -0.081542520 3 6 -0.085120309 0.004764402 -0.076700054 4 6 0.002993000 0.019968141 0.001656066 5 1 -0.016204256 -0.015998040 -0.006308410 6 1 -0.022592574 0.001908153 -0.006535869 7 1 -0.003800345 0.020686092 0.002890285 8 1 0.010229077 -0.019070042 0.002570862 9 6 0.021318036 -0.005624998 0.125911561 10 1 0.046404788 0.043126498 0.030841714 11 1 -0.015421553 0.011173316 0.031732755 12 6 0.013032673 0.023179100 0.140640142 13 1 0.070930526 -0.003100200 0.033658399 14 1 -0.005270539 -0.019529879 0.037316040 15 1 0.015508481 0.018058018 -0.110323345 16 1 0.023490398 -0.002013527 -0.127105280 ------------------------------------------------------------------- Cartesian Forces: Max 0.140640142 RMS 0.048337626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.218355432 RMS 0.046113715 Search for a saddle point. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02432 0.00735 0.01160 0.01331 0.01925 Eigenvalues --- 0.02225 0.02664 0.02758 0.03323 0.03457 Eigenvalues --- 0.03703 0.05526 0.05985 0.06461 0.07420 Eigenvalues --- 0.07680 0.09610 0.10092 0.10535 0.11166 Eigenvalues --- 0.11670 0.11899 0.12221 0.15669 0.19021 Eigenvalues --- 0.19173 0.19960 0.21686 0.38363 0.39121 Eigenvalues --- 0.39864 0.40096 0.40609 0.41582 0.41652 Eigenvalues --- 0.42156 0.42942 0.47182 0.57695 0.70278 Eigenvalues --- 0.73153 0.87250 Eigenvectors required to have negative eigenvalues: A26 A25 D18 D20 D24 1 -0.42079 -0.39441 -0.31584 0.30100 -0.26125 D22 A24 A17 D10 D2 1 0.24930 0.24292 0.21882 -0.16228 -0.13400 RFO step: Lambda0=7.311139929D-02 Lambda=-2.40872308D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.04788311 RMS(Int)= 0.00321630 Iteration 2 RMS(Cart)= 0.00355830 RMS(Int)= 0.00142010 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00142008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.02294 0.00000 0.02359 0.02351 2.58447 R2 2.64826 0.05119 0.00000 -0.00771 -0.00811 2.64015 R3 2.02201 0.02346 0.00000 0.01408 0.01408 2.03608 R4 2.02201 0.02143 0.00000 0.01257 0.01257 2.03457 R5 2.02201 0.11956 0.00000 0.01979 0.02011 2.04211 R6 2.56096 0.02299 0.00000 0.02248 0.02215 2.58311 R7 2.02201 0.02071 0.00000 0.01137 0.01137 2.03338 R8 2.02201 0.10993 0.00000 0.01876 0.01884 2.04085 R9 2.02201 0.02341 0.00000 0.01399 0.01399 2.03600 R10 2.02201 0.04331 0.00000 0.02130 0.02130 2.04330 R11 2.02201 0.02984 0.00000 0.01333 0.01333 2.03533 R12 2.56096 0.06988 0.00000 0.03853 0.03894 2.59989 R13 2.40646 0.19704 0.00000 0.12673 0.12659 2.53305 R14 2.02201 0.04762 0.00000 0.02347 0.02347 2.04548 R15 2.02201 0.03288 0.00000 0.01466 0.01466 2.03667 R16 2.31474 0.21836 0.00000 0.13078 0.13104 2.44578 A1 2.09440 0.02473 0.00000 0.01234 0.01291 2.10730 A2 2.09440 -0.00981 0.00000 -0.01791 -0.01830 2.07610 A3 2.09440 -0.01493 0.00000 0.00557 0.00519 2.09959 A4 2.09440 0.00385 0.00000 -0.00886 -0.00966 2.08474 A5 2.09440 0.00003 0.00000 0.00469 0.00591 2.10031 A6 2.09440 -0.00388 0.00000 0.00417 0.00338 2.09777 A7 2.09440 0.00299 0.00000 -0.00268 -0.00314 2.09125 A8 2.09440 0.00268 0.00000 -0.00250 -0.00168 2.09272 A9 2.09440 -0.00567 0.00000 0.00518 0.00472 2.09911 A10 2.09440 0.02603 0.00000 0.01030 0.01063 2.10502 A11 2.09440 -0.01562 0.00000 0.00575 0.00550 2.09989 A12 2.09440 -0.01041 0.00000 -0.01605 -0.01629 2.07810 A13 2.09440 -0.00357 0.00000 0.02854 0.02371 2.11811 A14 2.09440 0.01816 0.00000 -0.00982 -0.01328 2.08112 A15 1.11431 0.02608 0.00000 0.04491 0.04424 1.15856 A16 2.09440 -0.01459 0.00000 -0.01873 -0.02223 2.07217 A17 1.90274 -0.00223 0.00000 0.08974 0.08990 1.99264 A18 1.68597 0.01359 0.00000 0.00468 0.00641 1.69238 A19 2.09440 0.01610 0.00000 -0.01202 -0.01602 2.07837 A20 2.09440 -0.01458 0.00000 -0.02089 -0.02518 2.06921 A21 1.72174 0.00377 0.00000 0.00259 0.00468 1.72641 A22 2.09440 -0.00152 0.00000 0.03291 0.02707 2.12147 A23 1.09256 0.03420 0.00000 0.04777 0.04700 1.13956 A24 1.88583 0.00288 0.00000 0.10186 0.10210 1.98793 A25 2.01157 0.07309 0.00000 -0.10549 -0.10593 1.90564 A26 1.99440 0.07890 0.00000 -0.11124 -0.11142 1.88298 D1 -3.14159 0.00779 0.00000 -0.02276 -0.02247 3.11912 D2 0.00000 0.00942 0.00000 -0.05172 -0.05139 -0.05139 D3 0.00000 0.00283 0.00000 -0.00123 -0.00119 -0.00119 D4 3.14159 0.00446 0.00000 -0.03019 -0.03011 3.11148 D5 0.00000 0.00036 0.00000 0.00237 0.00246 0.00246 D6 -3.14159 -0.00528 0.00000 0.02216 0.02228 -3.11931 D7 3.14159 0.00531 0.00000 -0.01916 -0.01911 3.12249 D8 0.00000 -0.00032 0.00000 0.00063 0.00071 0.00071 D9 1.68109 0.01062 0.00000 -0.03256 -0.03203 1.64907 D10 -1.46050 0.01225 0.00000 -0.06152 -0.06116 -1.52167 D11 -3.14159 -0.00924 0.00000 0.02798 0.02788 -3.11371 D12 0.00000 -0.00361 0.00000 0.00819 0.00830 0.00830 D13 0.00000 -0.01005 0.00000 0.04314 0.04302 0.04302 D14 -3.14159 -0.00442 0.00000 0.02334 0.02344 -3.11815 D15 -1.65597 -0.01521 0.00000 0.03024 0.03019 -1.62579 D16 1.48562 -0.01602 0.00000 0.04539 0.04539 1.53101 D17 0.00000 0.00223 0.00000 0.00427 0.00422 0.00422 D18 -3.14159 -0.03727 0.00000 -0.17300 -0.17276 2.96884 D19 -1.10436 -0.03769 0.00000 -0.05411 -0.05409 -1.15845 D20 3.14159 0.03846 0.00000 0.16657 0.16632 -2.97527 D21 0.00000 -0.00104 0.00000 -0.01070 -0.01065 -0.01065 D22 2.03723 -0.00146 0.00000 0.10819 0.10801 2.14524 D23 1.10896 0.03773 0.00000 0.06091 0.06087 1.16983 D24 -2.03263 -0.00177 0.00000 -0.11635 -0.11610 -2.14873 D25 0.00460 -0.00219 0.00000 0.00254 0.00256 0.00716 D26 -2.10591 -0.01400 0.00000 -0.03898 -0.04013 -2.14603 D27 -0.10175 -0.01319 0.00000 -0.03428 -0.03309 -0.13484 D28 2.07832 -0.02364 0.00000 -0.01875 -0.01680 2.06153 D29 -2.09615 0.02701 0.00000 0.03540 0.03305 -2.06310 D30 2.10321 0.01471 0.00000 0.05594 0.05747 2.16068 D31 0.09521 0.01363 0.00000 0.05583 0.05447 0.14968 Item Value Threshold Converged? Maximum Force 0.218355 0.000450 NO RMS Force 0.046114 0.000300 NO Maximum Displacement 0.159788 0.001800 NO RMS Displacement 0.048096 0.001200 NO Predicted change in Energy=-5.956349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284552 0.486646 -0.423758 2 6 0 -0.009056 0.206323 -0.017593 3 6 0 -0.945296 2.836413 -0.065059 4 6 0 -1.753912 1.802358 -0.446307 5 1 0 -1.931778 -0.326311 -0.708530 6 1 0 -2.766463 2.013443 -0.747935 7 1 0 -1.327919 3.842100 -0.062771 8 1 0 0.324313 -0.817001 0.011494 9 6 0 0.142531 2.473115 1.547138 10 1 0 0.780864 3.265015 1.180299 11 1 0 -0.777374 2.688821 2.064136 12 6 0 0.601750 1.176359 1.527709 13 1 0 1.595602 0.975798 1.148673 14 1 0 0.030116 0.419642 2.039738 15 1 0 0.078495 2.642814 0.219035 16 1 0 0.667944 1.006173 0.246405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367641 0.000000 3 C 2.401076 2.792163 0.000000 4 C 1.397106 2.403258 1.366924 0.000000 5 H 1.077449 2.111387 3.374911 2.152122 0.000000 6 H 2.152269 3.376741 2.111930 1.077402 2.484492 7 H 3.375094 3.867856 1.076016 2.118753 4.261138 8 H 2.115984 1.076649 3.868489 3.374855 2.418504 9 C 3.141187 2.758570 1.978518 2.832002 4.150612 10 H 3.815530 3.378537 2.171231 3.348179 4.880955 11 H 3.361014 3.329670 2.140900 2.835801 4.255742 12 C 2.800368 1.924061 2.772371 3.136520 3.698316 13 H 3.317694 2.127720 3.375085 3.800843 4.193698 14 H 2.793144 2.068732 3.349983 3.357839 3.458099 15 H 2.630616 2.449519 1.079971 2.122914 3.703684 16 H 2.128677 1.080640 2.459539 2.641808 3.073430 6 7 8 9 10 6 H 0.000000 7 H 2.425457 0.000000 8 H 4.259231 4.943946 0.000000 9 C 3.733752 2.574519 3.635397 0.000000 10 H 4.227061 2.514998 4.270526 1.081270 0.000000 11 H 3.510036 2.481307 4.209257 1.077052 1.881827 12 C 4.150196 3.655055 2.519794 1.375804 2.124914 13 H 4.868413 4.269691 2.474567 2.124182 2.430085 14 H 4.258189 4.240050 2.393661 2.114721 3.065682 15 H 3.070004 1.869679 3.474740 1.340431 1.343311 16 H 3.714628 3.481600 1.870088 2.029750 2.446891 11 12 13 14 15 11 H 0.000000 12 C 2.115958 0.000000 13 H 3.066519 1.082421 0.000000 14 H 2.408695 1.077757 1.885220 0.000000 15 H 2.034460 2.033941 2.438193 2.873986 0.000000 16 H 2.867821 1.294251 1.294434 1.991705 1.739768 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 -1.338235 -0.731398 0.134334 2 6 0 -0.236545 -1.396366 -0.328848 3 6 0 -0.326112 1.394348 -0.336809 4 6 0 -1.382926 0.664991 0.131873 5 1 0 -2.166916 -1.301078 0.521177 6 1 0 -2.245927 1.182154 0.517319 7 1 0 -0.363602 2.469352 -0.309011 8 1 0 -0.215999 -2.472379 -0.298051 9 6 0 1.447127 0.718097 0.222513 10 1 0 1.821235 1.266078 -0.631247 11 1 0 1.207031 1.216139 1.146823 12 6 0 1.460462 -0.657398 0.196607 13 1 0 1.849424 -1.163400 -0.677638 14 1 0 1.239625 -1.191989 1.106005 15 1 0 0.536738 0.890119 -0.746175 16 1 0 0.595770 -0.848647 -0.747224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9532033 3.9818200 2.4038090 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 145.7245301054 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=883512. SCF Done: E(RAM1) = 0.318309695319 A.U. after 15 cycles Convg = 0.7410D-08 -V/T = 1.0147 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 0.015529841 -0.010633841 0.002592729 2 6 -0.057620718 -0.044153308 -0.061619686 3 6 -0.065531964 -0.002857018 -0.057663390 4 6 0.005484948 0.018683864 0.002427665 5 1 -0.013056781 -0.011363432 -0.004297241 6 1 -0.017242842 0.000367389 -0.004419942 7 1 -0.001766087 0.015215584 0.003426864 8 1 0.008378750 -0.013122849 0.003345753 9 6 0.014703402 -0.014199035 0.099019048 10 1 0.031314451 0.029871014 0.030443184 11 1 -0.009592867 0.009997933 0.022766723 12 6 0.001615451 0.023628643 0.109818551 13 1 0.047971947 -0.002325676 0.033370043 14 1 -0.000683045 -0.014187548 0.026753176 15 1 0.015524979 0.018939286 -0.096618671 16 1 0.024970534 -0.003861005 -0.109344805 ------------------------------------------------------------------- Cartesian Forces: Max 0.109818551 RMS 0.038675021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.171704464 RMS 0.035226679 Search for a saddle point. Step number 2 out of a maximum of 83 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 --- -0.03734 0.00735 0.01160 0.01328 0.01924 Eigenvalues --- 0.02219 0.02689 0.02758 0.03322 0.03456 Eigenvalues --- 0.03704 0.05514 0.05970 0.06455 0.07435 Eigenvalues --- 0.07673 0.09576 0.10058 0.10521 0.11160 Eigenvalues --- 0.11671 0.11894 0.12075 0.15632 0.18919 Eigenvalues --- 0.19156 0.20062 0.21635 0.38355 0.39118 Eigenvalues --- 0.39864 0.40096 0.40600 0.41593 0.41652 Eigenvalues --- 0.42156 0.42904 0.47163 0.57351 0.70272 Eigenvalues --- 0.73091 0.86914 Eigenvectors required to have negative eigenvalues: A26 A25 D18 D20 D24 1 -0.44924 -0.42637 -0.30102 0.28853 -0.24882 A24 D22 A17 D10 D2 1 0.23971 0.23887 0.21492 -0.15323 -0.13422 RFO step: Lambda0=4.879714962D-02 Lambda=-1.70011020D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04726919 RMS(Int)= 0.00272201 Iteration 2 RMS(Cart)= 0.00347738 RMS(Int)= 0.00120070 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00120069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58447 0.01233 0.00000 0.02060 0.02048 2.60494 R2 2.64015 0.03742 0.00000 -0.01055 -0.01091 2.62924 R3 2.03608 0.01755 0.00000 0.01246 0.01246 2.04854 R4 2.03457 0.01516 0.00000 0.01067 0.01067 2.04524 R5 2.04211 0.08412 0.00000 0.00450 0.00472 2.04683 R6 2.58311 0.01263 0.00000 0.01948 0.01923 2.60235 R7 2.03338 0.01486 0.00000 0.00980 0.00980 2.04318 R8 2.04085 0.07742 0.00000 0.00498 0.00510 2.04595 R9 2.03600 0.01751 0.00000 0.01241 0.01241 2.04841 R10 2.04330 0.03004 0.00000 0.01559 0.01559 2.05890 R11 2.03533 0.02112 0.00000 0.01167 0.01167 2.04700 R12 2.59989 0.04326 0.00000 0.03126 0.03162 2.63151 R13 2.53305 0.15625 0.00000 0.14239 0.14232 2.67537 R14 2.04548 0.03279 0.00000 0.01670 0.01670 2.06218 R15 2.03667 0.02303 0.00000 0.01256 0.01256 2.04923 R16 2.44578 0.17170 0.00000 0.14726 0.14743 2.59321 A1 2.10730 0.01812 0.00000 0.00889 0.00929 2.11659 A2 2.07610 -0.00602 0.00000 -0.01279 -0.01307 2.06302 A3 2.09959 -0.01203 0.00000 0.00353 0.00325 2.10284 A4 2.08474 0.00473 0.00000 -0.00540 -0.00602 2.07872 A5 2.10031 -0.00031 0.00000 0.00424 0.00518 2.10549 A6 2.09777 -0.00437 0.00000 0.00051 -0.00010 2.09767 A7 2.09125 0.00382 0.00000 -0.00052 -0.00096 2.09030 A8 2.09272 0.00158 0.00000 -0.00132 -0.00054 2.09217 A9 2.09911 -0.00539 0.00000 0.00163 0.00119 2.10030 A10 2.10502 0.01906 0.00000 0.00726 0.00754 2.11256 A11 2.09989 -0.01252 0.00000 0.00374 0.00352 2.10341 A12 2.07810 -0.00646 0.00000 -0.01131 -0.01153 2.06658 A13 2.11811 -0.00569 0.00000 0.00866 0.00448 2.12259 A14 2.08112 0.01318 0.00000 -0.01109 -0.01411 2.06701 A15 1.15856 0.02122 0.00000 0.04428 0.04375 1.20231 A16 2.07217 -0.01142 0.00000 -0.01880 -0.02160 2.05057 A17 1.99264 -0.00236 0.00000 0.07755 0.07769 2.07033 A18 1.69238 0.01010 0.00000 0.00368 0.00500 1.69738 A19 2.07837 0.01140 0.00000 -0.01324 -0.01669 2.06168 A20 2.06921 -0.01118 0.00000 -0.02173 -0.02512 2.04410 A21 1.72641 0.00324 0.00000 0.00051 0.00208 1.72849 A22 2.12147 -0.00496 0.00000 0.00964 0.00455 2.12602 A23 1.13956 0.02727 0.00000 0.04819 0.04756 1.18712 A24 1.98793 0.00115 0.00000 0.08795 0.08821 2.07613 A25 1.90564 0.05773 0.00000 -0.10834 -0.10842 1.79722 A26 1.88298 0.06220 0.00000 -0.11099 -0.11087 1.77211 D1 3.11912 0.00592 0.00000 -0.02202 -0.02190 3.09722 D2 -0.05139 0.00777 0.00000 -0.04782 -0.04770 -0.09909 D3 -0.00119 0.00195 0.00000 -0.00220 -0.00218 -0.00337 D4 3.11148 0.00379 0.00000 -0.02800 -0.02798 3.08350 D5 0.00246 0.00031 0.00000 0.00225 0.00231 0.00477 D6 -3.11931 -0.00435 0.00000 0.02109 0.02122 -3.09809 D7 3.12249 0.00442 0.00000 -0.01804 -0.01805 3.10443 D8 0.00071 -0.00024 0.00000 0.00081 0.00086 0.00157 D9 1.64907 0.00856 0.00000 -0.02471 -0.02445 1.62462 D10 -1.52167 0.01057 0.00000 -0.05079 -0.05062 -1.57229 D11 -3.11371 -0.00721 0.00000 0.02665 0.02665 -3.08706 D12 0.00830 -0.00268 0.00000 0.00820 0.00830 0.01660 D13 0.04302 -0.00812 0.00000 0.04228 0.04229 0.08531 D14 -3.11815 -0.00359 0.00000 0.02383 0.02393 -3.09422 D15 -1.62579 -0.01246 0.00000 0.02425 0.02430 -1.60149 D16 1.53101 -0.01346 0.00000 0.03996 0.04005 1.57106 D17 0.00422 0.00171 0.00000 0.00353 0.00344 0.00765 D18 2.96884 -0.02826 0.00000 -0.15253 -0.15192 2.81692 D19 -1.15845 -0.03050 0.00000 -0.05291 -0.05268 -1.21113 D20 -2.97527 0.02913 0.00000 0.14751 0.14691 -2.82837 D21 -0.01065 -0.00084 0.00000 -0.00855 -0.00845 -0.01910 D22 2.14524 -0.00308 0.00000 0.09107 0.09079 2.23603 D23 1.16983 0.03035 0.00000 0.05774 0.05743 1.22726 D24 -2.14873 0.00039 0.00000 -0.09832 -0.09793 -2.24666 D25 0.00716 -0.00186 0.00000 0.00130 0.00132 0.00848 D26 -2.14603 -0.01165 0.00000 -0.02775 -0.02861 -2.17464 D27 -0.13484 -0.01128 0.00000 -0.02622 -0.02513 -0.15997 D28 2.06153 -0.01956 0.00000 -0.00948 -0.00779 2.05373 D29 -2.06310 0.02184 0.00000 0.02035 0.01841 -2.04469 D30 2.16068 0.01251 0.00000 0.03840 0.03962 2.20030 D31 0.14968 0.01103 0.00000 0.04067 0.03939 0.18908 Item Value Threshold Converged? Maximum Force 0.171704 0.000450 NO RMS Force 0.035227 0.000300 NO Maximum Displacement 0.174689 0.001800 NO RMS Displacement 0.047779 0.001200 NO Predicted change in Energy=-4.448073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284184 0.491944 -0.420138 2 6 0 0.009702 0.201026 -0.044080 3 6 0 -0.935740 2.854179 -0.093581 4 6 0 -1.752710 1.801833 -0.442201 5 1 0 -1.944743 -0.332540 -0.663114 6 1 0 -2.783843 2.013306 -0.701109 7 1 0 -1.335193 3.858588 -0.069113 8 1 0 0.325005 -0.833368 0.000401 9 6 0 0.107916 2.467946 1.527011 10 1 0 0.794342 3.267221 1.249454 11 1 0 -0.801749 2.667275 2.080327 12 6 0 0.575981 1.156533 1.510604 13 1 0 1.615575 0.984881 1.226650 14 1 0 0.007320 0.421698 2.069687 15 1 0 0.109175 2.675703 0.126593 16 1 0 0.718412 0.995487 0.155285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378476 0.000000 3 C 2.410023 2.817008 0.000000 4 C 1.391334 2.413955 1.377102 0.000000 5 H 1.084043 2.118432 3.390817 2.154351 0.000000 6 H 2.154638 3.394104 2.119349 1.083969 2.491692 7 H 3.385279 3.897067 1.081202 2.131609 4.276674 8 H 2.126686 1.082296 3.898246 3.384831 2.417196 9 C 3.103855 2.759873 1.965887 2.789881 4.105214 10 H 3.848372 3.419129 2.228795 3.390654 4.911088 11 H 3.349199 3.354689 2.186038 2.831336 4.222771 12 C 2.762184 1.910683 2.782214 3.106874 3.646429 13 H 3.370979 2.192717 3.427316 3.846793 4.240598 14 H 2.805735 2.125255 3.389108 3.363341 3.442039 15 H 2.647484 2.482550 1.082672 2.133962 3.727163 16 H 2.143609 1.083136 2.500578 2.667138 3.086394 6 7 8 9 10 6 H 0.000000 7 H 2.429623 0.000000 8 H 4.273243 4.977504 0.000000 9 C 3.678789 2.562043 3.643671 0.000000 10 H 4.263848 2.573568 4.312220 1.089522 0.000000 11 H 3.477463 2.514733 4.224946 1.083227 1.896785 12 C 4.112682 3.667315 2.510659 1.392537 2.137963 13 H 4.912106 4.317896 2.544659 2.136056 2.425700 14 H 4.242772 4.264859 2.440913 2.119374 3.064178 15 H 3.081139 1.877157 3.517967 1.415745 1.442277 16 H 3.746352 3.530580 1.877091 2.102968 2.522647 11 12 13 14 15 11 H 0.000000 12 C 2.122514 0.000000 13 H 3.066377 1.091261 0.000000 14 H 2.386906 1.084403 1.901150 0.000000 15 H 2.155674 2.107432 2.517587 2.977671 0.000000 16 H 2.968426 1.372266 1.397439 2.121278 1.787489 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 -1.310731 -0.752673 0.142082 2 6 0 -0.206696 -1.411993 -0.354505 3 6 0 -0.354415 1.401128 -0.362704 4 6 0 -1.383271 0.636769 0.140903 5 1 0 -2.110627 -1.344745 0.571928 6 1 0 -2.239521 1.143610 0.570945 7 1 0 -0.410027 2.479481 -0.307388 8 1 0 -0.169338 -2.492192 -0.298475 9 6 0 1.402711 0.751591 0.233385 10 1 0 1.860682 1.301257 -0.588314 11 1 0 1.182883 1.226792 1.181668 12 6 0 1.448387 -0.639948 0.207062 13 1 0 1.948744 -1.122409 -0.634201 14 1 0 1.278316 -1.157916 1.144460 15 1 0 0.491935 0.920807 -0.837216 16 1 0 0.591039 -0.863929 -0.840746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8456230 4.0267877 2.4183250 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 145.2284875100 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=883512. SCF Done: E(RAM1) = 0.271545122164 A.U. after 15 cycles Convg = 0.7380D-08 -V/T = 1.0126 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 0.010066138 -0.005343986 0.001130863 2 6 -0.042541212 -0.027639201 -0.036383029 3 6 -0.045710601 -0.005743167 -0.033718048 4 6 0.004443830 0.010938495 0.000895379 5 1 -0.010014294 -0.007544939 -0.003001713 6 1 -0.012484170 -0.000616737 -0.003042582 7 1 -0.000217257 0.010843298 0.003158516 8 1 0.006898870 -0.008550292 0.003188514 9 6 0.003047909 -0.012199080 0.072853299 10 1 0.019881179 0.020171937 0.027843073 11 1 -0.005261264 0.009112209 0.017412426 12 6 -0.007118291 0.013118018 0.080925814 13 1 0.031103789 -0.002280744 0.030567769 14 1 0.002460371 -0.010423062 0.020333200 15 1 0.018376610 0.018357487 -0.085915934 16 1 0.027068393 -0.002200236 -0.096247547 ------------------------------------------------------------------- Cartesian Forces: Max 0.096247547 RMS 0.029839713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.131076031 RMS 0.025693833 Search for a saddle point. Step number 3 out of a maximum of 83 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 --- -0.07695 0.00735 0.01160 0.01319 0.01921 Eigenvalues --- 0.02201 0.02713 0.02759 0.03320 0.03450 Eigenvalues --- 0.03688 0.05478 0.05897 0.06438 0.07457 Eigenvalues --- 0.07653 0.09409 0.09977 0.10487 0.11143 Eigenvalues --- 0.11662 0.11751 0.11896 0.15525 0.18678 Eigenvalues --- 0.19123 0.20593 0.21735 0.38335 0.39112 Eigenvalues --- 0.39861 0.40108 0.40583 0.41608 0.41653 Eigenvalues --- 0.42154 0.42910 0.47116 0.56733 0.70255 Eigenvalues --- 0.72988 0.86388 Eigenvectors required to have negative eigenvalues: A26 A25 D18 D20 A24 1 0.49307 0.47099 0.25968 -0.25046 -0.21991 D24 D22 A17 D10 D2 1 0.21480 -0.20892 -0.19530 0.14705 0.13868 RFO step: Lambda0=9.845755958D-03 Lambda=-1.12079653D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.04230078 RMS(Int)= 0.00098112 Iteration 2 RMS(Cart)= 0.00154263 RMS(Int)= 0.00036402 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00036402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60494 0.00935 0.00000 0.00992 0.00985 2.61479 R2 2.62924 0.02305 0.00000 -0.00039 -0.00051 2.62873 R3 2.04854 0.01251 0.00000 0.01259 0.01259 2.06113 R4 2.04524 0.01031 0.00000 0.00953 0.00953 2.05477 R5 2.04683 0.05466 0.00000 0.00383 0.00388 2.05071 R6 2.60235 0.00966 0.00000 0.00967 0.00961 2.61196 R7 2.04318 0.01022 0.00000 0.00951 0.00951 2.05268 R8 2.04595 0.05045 0.00000 0.00457 0.00463 2.05059 R9 2.04841 0.01248 0.00000 0.01260 0.01260 2.06101 R10 2.05890 0.02023 0.00000 0.01055 0.01055 2.06945 R11 2.04700 0.01499 0.00000 0.01171 0.01171 2.05871 R12 2.63151 0.03086 0.00000 0.01510 0.01522 2.64673 R13 2.67537 0.11948 0.00000 0.18732 0.18732 2.86269 R14 2.06218 0.02204 0.00000 0.01018 0.01018 2.07237 R15 2.04923 0.01626 0.00000 0.01186 0.01186 2.06108 R16 2.59321 0.13108 0.00000 0.19578 0.19581 2.78901 A1 2.11659 0.01194 0.00000 0.00540 0.00550 2.12209 A2 2.06302 -0.00283 0.00000 -0.00033 -0.00041 2.06262 A3 2.10284 -0.00902 0.00000 -0.00550 -0.00558 2.09726 A4 2.07872 0.00451 0.00000 0.00567 0.00549 2.08421 A5 2.10549 0.00026 0.00000 0.00427 0.00452 2.11001 A6 2.09767 -0.00472 0.00000 -0.01065 -0.01082 2.08685 A7 2.09030 0.00362 0.00000 0.00588 0.00570 2.09600 A8 2.09217 0.00158 0.00000 0.00330 0.00358 2.09575 A9 2.10030 -0.00519 0.00000 -0.00954 -0.00971 2.09059 A10 2.11256 0.01263 0.00000 0.00548 0.00559 2.11815 A11 2.10341 -0.00936 0.00000 -0.00556 -0.00564 2.09777 A12 2.06658 -0.00317 0.00000 -0.00030 -0.00038 2.06619 A13 2.12259 -0.00682 0.00000 -0.01667 -0.01794 2.10465 A14 2.06701 0.00875 0.00000 -0.00012 -0.00111 2.06590 A15 1.20231 0.01733 0.00000 0.03930 0.03902 1.24133 A16 2.05057 -0.00764 0.00000 -0.00633 -0.00711 2.04346 A17 2.07033 -0.00105 0.00000 0.03015 0.03009 2.10042 A18 1.69738 0.00573 0.00000 0.00276 0.00326 1.70063 A19 2.06168 0.00729 0.00000 -0.00150 -0.00255 2.05914 A20 2.04410 -0.00727 0.00000 -0.00711 -0.00799 2.03611 A21 1.72849 0.00096 0.00000 -0.00188 -0.00134 1.72715 A22 2.12602 -0.00691 0.00000 -0.01857 -0.02014 2.10589 A23 1.18712 0.02174 0.00000 0.04410 0.04380 1.23092 A24 2.07613 0.00135 0.00000 0.03527 0.03525 2.11139 A25 1.79722 0.03510 0.00000 -0.06498 -0.06499 1.73223 A26 1.77211 0.03813 0.00000 -0.06200 -0.06201 1.71010 D1 3.09722 0.00343 0.00000 -0.01576 -0.01571 3.08152 D2 -0.09909 0.00431 0.00000 -0.03121 -0.03121 -0.13030 D3 -0.00337 0.00105 0.00000 -0.00372 -0.00367 -0.00704 D4 3.08350 0.00193 0.00000 -0.01917 -0.01917 3.06433 D5 0.00477 0.00013 0.00000 0.00091 0.00093 0.00569 D6 -3.09809 -0.00281 0.00000 0.01264 0.01261 -3.08548 D7 3.10443 0.00272 0.00000 -0.01127 -0.01122 3.09321 D8 0.00157 -0.00021 0.00000 0.00046 0.00047 0.00204 D9 1.62462 0.00606 0.00000 -0.00788 -0.00785 1.61677 D10 -1.57229 0.00724 0.00000 -0.02299 -0.02287 -1.59516 D11 -3.08706 -0.00441 0.00000 0.01721 0.01717 -3.06989 D12 0.01660 -0.00168 0.00000 0.00560 0.00557 0.02217 D13 0.08531 -0.00462 0.00000 0.03077 0.03079 0.11609 D14 -3.09422 -0.00189 0.00000 0.01917 0.01919 -3.07503 D15 -1.60149 -0.00892 0.00000 0.00638 0.00636 -1.59513 D16 1.57106 -0.00929 0.00000 0.01975 0.01966 1.59072 D17 0.00765 0.00128 0.00000 0.00195 0.00190 0.00956 D18 2.81692 -0.02164 0.00000 -0.08655 -0.08639 2.73053 D19 -1.21113 -0.02367 0.00000 -0.04716 -0.04708 -1.25821 D20 -2.82837 0.02222 0.00000 0.08468 0.08451 -2.74386 D21 -0.01910 -0.00070 0.00000 -0.00381 -0.00378 -0.02289 D22 2.23603 -0.00274 0.00000 0.03558 0.03553 2.27156 D23 1.22726 0.02350 0.00000 0.04818 0.04807 1.27533 D24 -2.24666 0.00059 0.00000 -0.04032 -0.04022 -2.28688 D25 0.00848 -0.00145 0.00000 -0.00092 -0.00091 0.00757 D26 -2.17464 -0.00853 0.00000 -0.01094 -0.01111 -2.18576 D27 -0.15997 -0.00891 0.00000 -0.01867 -0.01826 -0.17823 D28 2.05373 -0.01478 0.00000 -0.00746 -0.00707 2.04667 D29 -2.04469 0.01618 0.00000 0.01027 0.00984 -2.03485 D30 2.20030 0.00924 0.00000 0.01232 0.01267 2.21298 D31 0.18908 0.00832 0.00000 0.02178 0.02124 0.21032 Item Value Threshold Converged? Maximum Force 0.131076 0.000450 NO RMS Force 0.025694 0.000300 NO Maximum Displacement 0.160975 0.001800 NO RMS Displacement 0.042164 0.001200 NO Predicted change in Energy=-4.436568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289446 0.490670 -0.427449 2 6 0 0.016661 0.193645 -0.080377 3 6 0 -0.935439 2.863757 -0.127563 4 6 0 -1.758176 1.800230 -0.447657 5 1 0 -1.967043 -0.337296 -0.639506 6 1 0 -2.805386 2.004561 -0.673695 7 1 0 -1.339323 3.871216 -0.085071 8 1 0 0.330442 -0.845777 -0.021625 9 6 0 0.098676 2.468663 1.538356 10 1 0 0.804791 3.275780 1.316503 11 1 0 -0.807026 2.666181 2.110660 12 6 0 0.570135 1.149868 1.525843 13 1 0 1.631066 0.984846 1.302610 14 1 0 0.005053 0.422574 2.110055 15 1 0 0.123879 2.700176 0.041490 16 1 0 0.746400 0.982617 0.070100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383690 0.000000 3 C 2.418015 2.835175 0.000000 4 C 1.391066 2.421994 1.382189 0.000000 5 H 1.090704 2.128287 3.401916 2.156258 0.000000 6 H 2.156520 3.405201 2.129127 1.090639 2.487626 7 H 3.398206 3.919597 1.086233 2.143803 4.291038 8 H 2.138883 1.087340 3.921010 3.397820 2.432852 9 C 3.115081 2.793336 2.000195 2.799812 4.108976 10 H 3.896669 3.474475 2.298584 3.443589 4.956143 11 H 3.377510 3.404781 2.250593 2.863485 4.234375 12 C 2.776317 1.949523 2.817432 3.120690 3.652077 13 H 3.430263 2.268249 3.487499 3.900672 4.297239 14 H 2.849437 2.202393 3.442504 3.398353 3.467946 15 H 2.664453 2.511781 1.085124 2.142732 3.749926 16 H 2.152727 1.085190 2.531075 2.685044 3.099756 6 7 8 9 10 6 H 0.000000 7 H 2.445449 0.000000 8 H 4.287545 5.004214 0.000000 9 C 3.679964 2.582733 3.670527 0.000000 10 H 4.313961 2.629863 4.359223 1.095104 0.000000 11 H 3.490533 2.560602 4.263135 1.089423 1.897432 12 C 4.118569 3.694159 2.536673 1.400589 2.149043 13 H 4.962631 4.368066 2.606991 2.146045 2.435426 14 H 4.260342 4.303378 2.501730 2.126520 3.067587 15 H 3.094506 1.878381 3.552525 1.514873 1.555834 16 H 3.769985 3.566276 1.877354 2.187156 2.610656 11 12 13 14 15 11 H 0.000000 12 C 2.130208 0.000000 13 H 3.069874 1.096649 0.000000 14 H 2.386052 1.090678 1.900536 0.000000 15 H 2.269186 2.192237 2.608523 3.079051 0.000000 16 H 3.067801 1.475883 1.517142 2.241575 1.827118 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 -1.311564 -0.753881 0.155909 2 6 0 -0.223835 -1.422294 -0.377632 3 6 0 -0.375002 1.408840 -0.384723 4 6 0 -1.384918 0.635249 0.155714 5 1 0 -2.098057 -1.344161 0.627750 6 1 0 -2.227979 1.140069 0.628894 7 1 0 -0.421628 2.491802 -0.314577 8 1 0 -0.176780 -2.506415 -0.308535 9 6 0 1.411033 0.757605 0.237168 10 1 0 1.914501 1.309928 -0.563277 11 1 0 1.214557 1.230852 1.198561 12 6 0 1.461886 -0.641868 0.213910 13 1 0 2.013308 -1.123173 -0.602740 14 1 0 1.322272 -1.152565 1.167469 15 1 0 0.445576 0.937983 -0.916173 16 1 0 0.548634 -0.886223 -0.919444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7555840 3.9457842 2.3893843 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 144.3051450022 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=883512. SCF Done: E(RAM1) = 0.224976579078 A.U. after 15 cycles Convg = 0.5759D-08 -V/T = 1.0105 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 0.012497190 -0.007559713 0.001761520 2 6 -0.035964052 -0.017830735 -0.023927043 3 6 -0.035780245 -0.009432080 -0.021535997 4 6 0.004812749 0.014080575 0.001239436 5 1 -0.006666809 -0.004127054 -0.001789254 6 1 -0.007746486 -0.001088755 -0.001794121 7 1 0.000585270 0.006739308 0.002299390 8 1 0.004904156 -0.004795091 0.002448625 9 6 0.004427916 -0.017719307 0.057446037 10 1 0.010594318 0.012412892 0.020693161 11 1 -0.002550587 0.007517866 0.010356437 12 6 -0.009150058 0.017980653 0.063947061 13 1 0.017893612 -0.002510983 0.022893832 14 1 0.003384267 -0.007389155 0.012118616 15 1 0.015821088 0.015717959 -0.069236068 16 1 0.022937672 -0.001996380 -0.076921632 ------------------------------------------------------------------- Cartesian Forces: Max 0.076921632 RMS 0.023490106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098127762 RMS 0.018426108 Search for a saddle point. Step number 4 out of a maximum of 83 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 --- -0.05995 0.00734 0.01160 0.01310 0.01929 Eigenvalues --- 0.02186 0.02702 0.02757 0.03314 0.03382 Eigenvalues --- 0.03615 0.05326 0.05680 0.06423 0.07455 Eigenvalues --- 0.07638 0.09173 0.09996 0.10459 0.11058 Eigenvalues --- 0.11306 0.11689 0.11886 0.15418 0.16722 Eigenvalues --- 0.19085 0.19118 0.21184 0.37704 0.38361 Eigenvalues --- 0.39575 0.39861 0.40587 0.41425 0.41648 Eigenvalues --- 0.42097 0.42152 0.47039 0.56384 0.70239 Eigenvalues --- 0.72922 0.86145 Eigenvectors required to have negative eigenvalues: A26 A25 D18 D20 A24 1 0.49585 0.46786 0.24963 -0.24120 -0.22848 D24 D22 A17 D10 R12 1 0.21819 -0.21426 -0.20260 0.14950 -0.14814 RFO step: Lambda0=1.274403226D-02 Lambda=-8.60954734D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04381644 RMS(Int)= 0.00135534 Iteration 2 RMS(Cart)= 0.00252486 RMS(Int)= 0.00035585 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00035585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61479 0.00075 0.00000 0.00695 0.00681 2.62161 R2 2.62873 0.01723 0.00000 -0.00365 -0.00395 2.62479 R3 2.06113 0.00762 0.00000 0.00732 0.00732 2.06845 R4 2.05477 0.00613 0.00000 0.00643 0.00643 2.06121 R5 2.05071 0.03681 0.00000 -0.00220 -0.00205 2.04866 R6 2.61196 0.00112 0.00000 0.00620 0.00603 2.61798 R7 2.05268 0.00612 0.00000 0.00609 0.00609 2.05877 R8 2.05059 0.03394 0.00000 -0.00015 -0.00003 2.05056 R9 2.06101 0.00761 0.00000 0.00738 0.00738 2.06839 R10 2.06945 0.01179 0.00000 0.00559 0.00559 2.07504 R11 2.05871 0.00892 0.00000 0.00798 0.00798 2.06669 R12 2.64673 0.01265 0.00000 0.01031 0.01060 2.65733 R13 2.86269 0.08946 0.00000 0.17539 0.17542 3.03812 R14 2.07237 0.01303 0.00000 0.00560 0.00560 2.07797 R15 2.06108 0.00967 0.00000 0.00818 0.00818 2.06926 R16 2.78901 0.09813 0.00000 0.18783 0.18788 2.97690 A1 2.12209 0.00781 0.00000 0.00195 0.00208 2.12417 A2 2.06262 -0.00127 0.00000 -0.00055 -0.00066 2.06196 A3 2.09726 -0.00646 0.00000 -0.00209 -0.00220 2.09506 A4 2.08421 0.00355 0.00000 -0.00069 -0.00107 2.08314 A5 2.11001 0.00025 0.00000 0.00628 0.00683 2.11684 A6 2.08685 -0.00376 0.00000 -0.00696 -0.00734 2.07951 A7 2.09600 0.00273 0.00000 0.00076 0.00044 2.09644 A8 2.09575 0.00134 0.00000 0.00496 0.00545 2.10120 A9 2.09059 -0.00407 0.00000 -0.00642 -0.00673 2.08386 A10 2.11815 0.00834 0.00000 0.00174 0.00183 2.11998 A11 2.09777 -0.00671 0.00000 -0.00206 -0.00215 2.09562 A12 2.06619 -0.00155 0.00000 -0.00032 -0.00041 2.06578 A13 2.10465 -0.00626 0.00000 -0.01857 -0.01943 2.08521 A14 2.06590 0.00618 0.00000 -0.00127 -0.00212 2.06378 A15 1.24133 0.01193 0.00000 0.02570 0.02533 1.26666 A16 2.04346 -0.00448 0.00000 -0.00528 -0.00583 2.03763 A17 2.10042 -0.00168 0.00000 0.03482 0.03453 2.13495 A18 1.70063 0.00393 0.00000 0.00084 0.00157 1.70221 A19 2.05914 0.00524 0.00000 -0.00190 -0.00279 2.05635 A20 2.03611 -0.00408 0.00000 -0.00590 -0.00649 2.02962 A21 1.72715 0.00073 0.00000 -0.00392 -0.00313 1.72402 A22 2.10589 -0.00664 0.00000 -0.02128 -0.02232 2.08356 A23 1.23092 0.01509 0.00000 0.03018 0.02980 1.26071 A24 2.11139 -0.00032 0.00000 0.03900 0.03872 2.15011 A25 1.73223 0.02289 0.00000 -0.09401 -0.09386 1.63837 A26 1.71010 0.02512 0.00000 -0.09448 -0.09428 1.61582 D1 3.08152 0.00200 0.00000 -0.01618 -0.01619 3.06533 D2 -0.13030 0.00245 0.00000 -0.03899 -0.03905 -0.16935 D3 -0.00704 0.00055 0.00000 -0.00126 -0.00124 -0.00828 D4 3.06433 0.00101 0.00000 -0.02406 -0.02410 3.04023 D5 0.00569 0.00005 0.00000 0.00014 0.00014 0.00584 D6 -3.08548 -0.00180 0.00000 0.01514 0.01515 -3.07033 D7 3.09321 0.00169 0.00000 -0.01502 -0.01504 3.07818 D8 0.00204 -0.00016 0.00000 -0.00003 -0.00003 0.00201 D9 1.61677 0.00417 0.00000 -0.01174 -0.01172 1.60505 D10 -1.59516 0.00492 0.00000 -0.03433 -0.03428 -1.62944 D11 -3.06989 -0.00276 0.00000 0.01829 0.01832 -3.05158 D12 0.02217 -0.00110 0.00000 0.00351 0.00351 0.02567 D13 0.11609 -0.00259 0.00000 0.03668 0.03675 0.15284 D14 -3.07503 -0.00092 0.00000 0.02190 0.02194 -3.05310 D15 -1.59513 -0.00626 0.00000 0.01285 0.01288 -1.58225 D16 1.59072 -0.00626 0.00000 0.03100 0.03100 1.62172 D17 0.00956 0.00089 0.00000 0.00161 0.00159 0.01114 D18 2.73053 -0.01407 0.00000 -0.07408 -0.07408 2.65645 D19 -1.25821 -0.01657 0.00000 -0.03057 -0.03053 -1.28874 D20 -2.74386 0.01455 0.00000 0.07306 0.07304 -2.67081 D21 -0.02289 -0.00041 0.00000 -0.00264 -0.00262 -0.02551 D22 2.27156 -0.00290 0.00000 0.04088 0.04093 2.31249 D23 1.27533 0.01631 0.00000 0.03131 0.03123 1.30657 D24 -2.28688 0.00135 0.00000 -0.04439 -0.04443 -2.33131 D25 0.00757 -0.00115 0.00000 -0.00087 -0.00088 0.00669 D26 -2.18576 -0.00561 0.00000 -0.00377 -0.00369 -2.18944 D27 -0.17823 -0.00692 0.00000 -0.01650 -0.01615 -0.19438 D28 2.04667 -0.01054 0.00000 -0.00136 -0.00043 2.04624 D29 -2.03485 0.01135 0.00000 0.00531 0.00432 -2.03054 D30 2.21298 0.00604 0.00000 0.00612 0.00614 2.21912 D31 0.21032 0.00627 0.00000 0.02042 0.01995 0.23027 Item Value Threshold Converged? Maximum Force 0.098128 0.000450 NO RMS Force 0.018426 0.000300 NO Maximum Displacement 0.178511 0.001800 NO RMS Displacement 0.044508 0.001200 NO Predicted change in Energy=-2.901787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283432 0.494758 -0.416204 2 6 0 0.036245 0.197557 -0.108450 3 6 0 -0.919086 2.872990 -0.154122 4 6 0 -1.751891 1.802211 -0.435439 5 1 0 -1.974515 -0.337400 -0.583574 6 1 0 -2.812766 2.002077 -0.616055 7 1 0 -1.326929 3.881371 -0.092900 8 1 0 0.346110 -0.845611 -0.034223 9 6 0 0.071226 2.461209 1.533325 10 1 0 0.792366 3.273106 1.370466 11 1 0 -0.835376 2.655070 2.113456 12 6 0 0.546073 1.137636 1.524620 13 1 0 1.622534 0.979656 1.365158 14 1 0 -0.020237 0.415296 2.121744 15 1 0 0.150760 2.723973 -0.050763 16 1 0 0.784185 0.977812 -0.024363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387295 0.000000 3 C 2.420212 2.841248 0.000000 4 C 1.388977 2.424720 1.385378 0.000000 5 H 1.094576 2.134263 3.406606 2.156256 0.000000 6 H 2.156575 3.410399 2.134923 1.094544 2.485332 7 H 3.402289 3.927973 1.089457 2.149613 4.296297 8 H 2.144273 1.090745 3.929770 3.401991 2.438312 9 C 3.082644 2.796564 1.999440 2.762981 4.061839 10 H 3.901326 3.495413 2.326699 3.449357 4.950723 11 H 3.356617 3.425779 2.279563 2.839760 4.186465 12 C 2.743570 1.952074 2.824238 3.092593 3.601886 13 H 3.442820 2.302067 3.514649 3.912223 4.297785 14 H 2.836046 2.241510 3.468106 3.385461 3.421185 15 H 2.675790 2.529668 1.085109 2.148884 3.764663 16 H 2.159148 1.084105 2.551406 2.698203 3.106916 6 7 8 9 10 6 H 0.000000 7 H 2.452173 0.000000 8 H 4.292593 5.014664 0.000000 9 C 3.626024 2.572218 3.669853 0.000000 10 H 4.307988 2.646287 4.374485 1.098063 0.000000 11 H 3.433177 2.571662 4.273546 1.093645 1.893025 12 C 4.075727 3.694941 2.530463 1.406201 2.155146 13 H 4.964115 4.386937 2.630422 2.151705 2.439082 14 H 4.220384 4.315758 2.524339 2.130812 3.064607 15 H 3.102125 1.877475 3.574963 1.607702 1.653208 16 H 3.786460 3.590564 1.875334 2.266091 2.685886 11 12 13 14 15 11 H 0.000000 12 C 2.134885 0.000000 13 H 3.067292 1.099615 0.000000 14 H 2.383507 1.095006 1.894629 0.000000 15 H 2.379297 2.270367 2.685813 3.174746 0.000000 16 H 3.163296 1.575306 1.622837 2.359936 1.857687 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 -1.283351 -0.770660 0.170443 2 6 0 -0.206891 -1.428535 -0.406637 3 6 0 -0.400559 1.406098 -0.412501 4 6 0 -1.376974 0.615158 0.170849 5 1 0 -2.037249 -1.370910 0.689514 6 1 0 -2.203444 1.108858 0.691650 7 1 0 -0.452532 2.490938 -0.326837 8 1 0 -0.135944 -2.513722 -0.322608 9 6 0 1.380072 0.779519 0.246676 10 1 0 1.922473 1.340863 -0.525617 11 1 0 1.186617 1.247477 1.216031 12 6 0 1.455768 -0.624484 0.225550 13 1 0 2.065537 -1.093777 -0.560007 14 1 0 1.338725 -1.131021 1.189272 15 1 0 0.388243 0.955888 -1.006271 16 1 0 0.519190 -0.897171 -1.011404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6821103 3.9812461 2.4131527 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 144.0456792632 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=883512. SCF Done: E(RAM1) = 0.194860968971 A.U. after 15 cycles Convg = 0.2125D-08 -V/T = 1.0091 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 0.005644558 -0.003366535 -0.000809523 2 6 -0.023918918 -0.009244696 -0.005006999 3 6 -0.021974845 -0.008289926 -0.003809663 4 6 0.002106918 0.006261102 -0.001130008 5 1 -0.004639170 -0.002243802 -0.001378416 6 1 -0.004989133 -0.001244634 -0.001376992 7 1 0.001082114 0.004578642 0.001226897 8 1 0.003943488 -0.002763955 0.001398341 9 6 -0.002871857 -0.012589359 0.041027163 10 1 0.005736968 0.007853523 0.015897476 11 1 -0.000693622 0.006199646 0.007723459 12 6 -0.011785050 0.008561483 0.045653725 13 1 0.010322561 -0.002243868 0.017369922 14 1 0.003854082 -0.005142914 0.008854404 15 1 0.016039999 0.013979156 -0.059888031 16 1 0.022141906 -0.000303861 -0.065751756 ------------------------------------------------------------------- Cartesian Forces: Max 0.065751756 RMS 0.017924241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071240310 RMS 0.012742720 Search for a saddle point. Step number 5 out of a maximum of 83 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 --- -0.09597 0.00734 0.01159 0.01297 0.01916 Eigenvalues --- 0.02166 0.02707 0.02757 0.03260 0.03333 Eigenvalues --- 0.03590 0.05293 0.05632 0.06397 0.07363 Eigenvalues --- 0.07624 0.09014 0.09939 0.10423 0.10991 Eigenvalues --- 0.11255 0.11668 0.11873 0.15301 0.17276 Eigenvalues --- 0.19090 0.19319 0.21128 0.37586 0.38336 Eigenvalues --- 0.39575 0.39857 0.40579 0.41430 0.41647 Eigenvalues --- 0.42088 0.42149 0.46994 0.55991 0.70219 Eigenvalues --- 0.72881 0.85972 Eigenvectors required to have negative eigenvalues: A26 A25 D18 D20 A24 1 0.51586 0.48853 0.22505 -0.21686 -0.20622 D24 D22 A17 R12 D2 1 0.19399 -0.19171 -0.18157 -0.15637 0.14785 RFO step: Lambda0=6.695738459D-06 Lambda=-5.35843761D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.03684252 RMS(Int)= 0.00074459 Iteration 2 RMS(Cart)= 0.00093463 RMS(Int)= 0.00006152 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00006152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62161 0.00250 0.00000 -0.01281 -0.01282 2.60879 R2 2.62479 0.00833 0.00000 0.01863 0.01868 2.64346 R3 2.06845 0.00485 0.00000 0.00673 0.00673 2.07517 R4 2.06121 0.00386 0.00000 0.00460 0.00460 2.06581 R5 2.04866 0.02235 0.00000 0.01069 0.01064 2.05930 R6 2.61798 0.00291 0.00000 -0.01141 -0.01136 2.60663 R7 2.05877 0.00390 0.00000 0.00542 0.00542 2.06420 R8 2.05056 0.02042 0.00000 0.00907 0.00908 2.05964 R9 2.06839 0.00484 0.00000 0.00680 0.00680 2.07518 R10 2.07504 0.00722 0.00000 -0.00039 -0.00039 2.07465 R11 2.06669 0.00577 0.00000 0.00484 0.00484 2.07153 R12 2.65733 0.00931 0.00000 -0.02151 -0.02155 2.63578 R13 3.03812 0.06519 0.00000 0.19923 0.19923 3.23734 R14 2.07797 0.00791 0.00000 -0.00169 -0.00169 2.07628 R15 2.06926 0.00623 0.00000 0.00404 0.00404 2.07330 R16 2.97690 0.07124 0.00000 0.20558 0.20557 3.18247 A1 2.12417 0.00393 0.00000 0.00164 0.00163 2.12580 A2 2.06196 0.00034 0.00000 0.01212 0.01211 2.07407 A3 2.09506 -0.00425 0.00000 -0.01410 -0.01409 2.08096 A4 2.08314 0.00261 0.00000 0.01250 0.01250 2.09565 A5 2.11684 0.00105 0.00000 0.00427 0.00412 2.12096 A6 2.07951 -0.00375 0.00000 -0.01807 -0.01804 2.06147 A7 2.09644 0.00188 0.00000 0.00750 0.00740 2.10384 A8 2.10120 0.00190 0.00000 0.00886 0.00881 2.11001 A9 2.08386 -0.00386 0.00000 -0.01758 -0.01765 2.06620 A10 2.11998 0.00435 0.00000 0.00372 0.00378 2.12376 A11 2.09562 -0.00444 0.00000 -0.01459 -0.01462 2.08100 A12 2.06578 0.00010 0.00000 0.01053 0.01049 2.07627 A13 2.08521 -0.00543 0.00000 -0.02814 -0.02823 2.05698 A14 2.06378 0.00358 0.00000 0.01718 0.01716 2.08094 A15 1.26666 0.00884 0.00000 0.01161 0.01152 1.27818 A16 2.03763 -0.00194 0.00000 0.01543 0.01541 2.05303 A17 2.13495 -0.00048 0.00000 -0.02415 -0.02414 2.11081 A18 1.70221 0.00135 0.00000 0.00456 0.00455 1.70676 A19 2.05635 0.00291 0.00000 0.01766 0.01766 2.07400 A20 2.02962 -0.00158 0.00000 0.01824 0.01817 2.04778 A21 1.72402 -0.00057 0.00000 0.00186 0.00185 1.72587 A22 2.08356 -0.00582 0.00000 -0.02969 -0.02980 2.05376 A23 1.26071 0.01077 0.00000 0.01484 0.01475 1.27547 A24 2.15011 0.00029 0.00000 -0.02743 -0.02735 2.12276 A25 1.63837 0.00675 0.00000 -0.01554 -0.01556 1.62281 A26 1.61582 0.00790 0.00000 -0.00817 -0.00833 1.60749 D1 3.06533 0.00034 0.00000 -0.00727 -0.00720 3.05813 D2 -0.16935 -0.00104 0.00000 -0.02468 -0.02467 -0.19402 D3 -0.00828 0.00031 0.00000 -0.00105 -0.00097 -0.00924 D4 3.04023 -0.00107 0.00000 -0.01846 -0.01844 3.02179 D5 0.00584 -0.00009 0.00000 -0.00047 -0.00044 0.00540 D6 -3.07033 -0.00035 0.00000 0.00535 0.00529 -3.06504 D7 3.07818 0.00012 0.00000 -0.00578 -0.00569 3.07249 D8 0.00201 -0.00014 0.00000 0.00003 0.00004 0.00205 D9 1.60505 0.00283 0.00000 0.01282 0.01277 1.61782 D10 -1.62944 0.00178 0.00000 -0.00296 -0.00280 -1.63224 D11 -3.05158 -0.00079 0.00000 0.00517 0.00508 -3.04649 D12 0.02567 -0.00071 0.00000 -0.00146 -0.00154 0.02413 D13 0.15284 0.00087 0.00000 0.02849 0.02852 0.18137 D14 -3.05310 0.00096 0.00000 0.02186 0.02190 -3.03120 D15 -1.58225 -0.00396 0.00000 -0.01643 -0.01642 -1.59867 D16 1.62172 -0.00251 0.00000 0.00583 0.00565 1.62737 D17 0.01114 0.00053 0.00000 -0.00012 -0.00013 0.01102 D18 2.65645 -0.01022 0.00000 0.00375 0.00377 2.66022 D19 -1.28874 -0.01140 0.00000 -0.01808 -0.01813 -1.30687 D20 -2.67081 0.01046 0.00000 -0.00246 -0.00247 -2.67328 D21 -0.02551 -0.00030 0.00000 0.00141 0.00143 -0.02408 D22 2.31249 -0.00148 0.00000 -0.02043 -0.02047 2.29202 D23 1.30657 0.01122 0.00000 0.01519 0.01524 1.32181 D24 -2.33131 0.00047 0.00000 0.01906 0.01914 -2.31217 D25 0.00669 -0.00071 0.00000 -0.00277 -0.00276 0.00393 D26 -2.18944 -0.00334 0.00000 0.00334 0.00329 -2.18616 D27 -0.19438 -0.00486 0.00000 -0.02217 -0.02212 -0.21650 D28 2.04624 -0.00659 0.00000 -0.01320 -0.01329 2.03296 D29 -2.03054 0.00681 0.00000 0.00914 0.00924 -2.02130 D30 2.21912 0.00346 0.00000 -0.00907 -0.00898 2.21014 D31 0.23027 0.00426 0.00000 0.01629 0.01632 0.24658 Item Value Threshold Converged? Maximum Force 0.071240 0.000450 NO RMS Force 0.012743 0.000300 NO Maximum Displacement 0.112981 0.001800 NO RMS Displacement 0.037483 0.001200 NO Predicted change in Energy=-2.403251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290223 0.485660 -0.436694 2 6 0 0.024578 0.186485 -0.140711 3 6 0 -0.932073 2.871652 -0.181596 4 6 0 -1.760596 1.802956 -0.453801 5 1 0 -1.998296 -0.338677 -0.594811 6 1 0 -2.829620 1.988529 -0.623094 7 1 0 -1.336415 3.884055 -0.112856 8 1 0 0.344085 -0.855726 -0.058562 9 6 0 0.090826 2.464009 1.580326 10 1 0 0.798306 3.287441 1.416855 11 1 0 -0.817802 2.676010 2.155751 12 6 0 0.560908 1.150831 1.574143 13 1 0 1.633448 0.972743 1.415629 14 1 0 0.004008 0.413682 2.165917 15 1 0 0.147326 2.738828 -0.109672 16 1 0 0.786805 0.963230 -0.084150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380513 0.000000 3 C 2.426170 2.850785 0.000000 4 C 1.398861 2.428550 1.379368 0.000000 5 H 1.098135 2.138697 3.407902 2.159394 0.000000 6 H 2.159422 3.409766 2.139045 1.098139 2.471394 7 H 3.414102 3.940191 1.092327 2.151080 4.301376 8 H 2.147851 1.093177 3.941708 3.413867 2.457977 9 C 3.144763 2.855429 2.077707 2.828856 4.117124 10 H 3.955702 3.555361 2.392099 3.500147 5.001652 11 H 3.426600 3.490140 2.348303 2.908754 4.248236 12 C 2.812935 2.039200 2.876254 3.150747 3.670494 13 H 3.495169 2.372521 3.569157 3.962771 4.353304 14 H 2.907542 2.317882 3.525434 3.450628 3.492405 15 H 2.692630 2.555481 1.089916 2.152776 3.782868 16 H 2.160187 1.089735 2.570235 2.707588 3.116492 6 7 8 9 10 6 H 0.000000 7 H 2.466379 0.000000 8 H 4.298940 5.029170 0.000000 9 C 3.689193 2.630667 3.710894 0.000000 10 H 4.360093 2.693139 4.421426 1.097857 0.000000 11 H 3.498861 2.622005 4.327393 1.096204 1.879260 12 C 4.126169 3.730457 2.595960 1.394795 2.155505 13 H 5.010708 4.430811 2.679365 2.151902 2.460750 14 H 4.276468 4.362686 2.583672 2.134079 3.074165 15 H 3.112677 1.874311 3.600298 1.713129 1.747867 16 H 3.797397 3.611108 1.872233 2.346743 2.766786 11 12 13 14 15 11 H 0.000000 12 C 2.136652 0.000000 13 H 3.075309 1.098719 0.000000 14 H 2.406990 1.097143 1.878977 0.000000 15 H 2.463242 2.351173 2.766615 3.256555 0.000000 16 H 3.244308 1.684090 1.722276 2.444908 1.887414 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 -1.319233 -0.744960 0.185156 2 6 0 -0.281393 -1.430600 -0.413676 3 6 0 -0.400303 1.417699 -0.418812 4 6 0 -1.376204 0.652740 0.185433 5 1 0 -2.082211 -1.312860 0.734023 6 1 0 -2.181722 1.156529 0.736113 7 1 0 -0.415395 2.506463 -0.331966 8 1 0 -0.223629 -2.519049 -0.330133 9 6 0 1.450661 0.743018 0.241189 10 1 0 1.986309 1.304978 -0.535067 11 1 0 1.284457 1.234598 1.206791 12 6 0 1.491871 -0.651058 0.223652 13 1 0 2.070203 -1.154177 -0.563486 14 1 0 1.378238 -1.170451 1.183361 15 1 0 0.354567 0.959277 -1.057511 16 1 0 0.436797 -0.926343 -1.059779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6362962 3.7917071 2.3423038 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 142.9414233046 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=883512. SCF Done: E(RAM1) = 0.167532905765 A.U. after 14 cycles Convg = 0.6412D-08 -V/T = 1.0078 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 0.014942446 -0.010104569 0.002247447 2 6 -0.027064016 -0.009946568 -0.016181632 3 6 -0.025224989 -0.010440566 -0.013707716 4 6 0.004960600 0.017521706 0.001579122 5 1 -0.002666117 -0.000789488 -0.000449163 6 1 -0.002558097 -0.001083542 -0.000437706 7 1 0.001058748 0.002485458 0.001061680 8 1 0.002432903 -0.001193747 0.001358254 9 6 0.009877877 -0.023456185 0.044990210 10 1 0.002538753 0.005221898 0.007738377 11 1 -0.001662559 0.004525785 0.000991087 12 6 -0.007259046 0.026018953 0.049691564 13 1 0.006045919 -0.002399002 0.008640230 14 1 0.001616140 -0.004579762 0.001446050 15 1 0.009016233 0.010832620 -0.042683988 16 1 0.013945205 -0.002612993 -0.046283815 ------------------------------------------------------------------- Cartesian Forces: Max 0.049691564 RMS 0.016595541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059272180 RMS 0.010989234 Search for a saddle point. Step number 6 out of a maximum of 83 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 --- -0.15876 0.00734 0.01160 0.01298 0.01946 Eigenvalues --- 0.02170 0.02708 0.02764 0.03322 0.03531 Eigenvalues --- 0.03928 0.05201 0.05594 0.06393 0.07309 Eigenvalues --- 0.07634 0.08716 0.10077 0.10318 0.10527 Eigenvalues --- 0.11166 0.11660 0.11867 0.13590 0.15362 Eigenvalues --- 0.18816 0.19088 0.21090 0.36724 0.38312 Eigenvalues --- 0.39482 0.39858 0.40592 0.41327 0.41646 Eigenvalues --- 0.41976 0.42147 0.46979 0.56056 0.70209 Eigenvalues --- 0.72887 0.86020 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 D18 1 0.47770 0.44412 0.22689 0.21779 0.20531 A24 R12 D20 D24 D22 1 -0.20142 -0.20075 -0.19692 0.18061 -0.17998 RFO step: Lambda0=1.807650621D-02 Lambda=-4.03460443D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.06014277 RMS(Int)= 0.00193826 Iteration 2 RMS(Cart)= 0.00363216 RMS(Int)= 0.00055117 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00055116 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60879 -0.00780 0.00000 0.01160 0.01137 2.62017 R2 2.64346 0.01289 0.00000 -0.01474 -0.01534 2.62812 R3 2.07517 0.00238 0.00000 0.00217 0.00217 2.07735 R4 2.06581 0.00195 0.00000 0.00351 0.00351 2.06932 R5 2.05930 0.01929 0.00000 -0.00784 -0.00750 2.05180 R6 2.60663 -0.00748 0.00000 0.00986 0.00945 2.61608 R7 2.06420 0.00198 0.00000 0.00265 0.00265 2.06685 R8 2.05964 0.01768 0.00000 -0.00540 -0.00521 2.05443 R9 2.07518 0.00237 0.00000 0.00221 0.00221 2.07739 R10 2.07465 0.00440 0.00000 0.00504 0.00504 2.07969 R11 2.07153 0.00277 0.00000 0.00477 0.00477 2.07629 R12 2.63578 -0.00695 0.00000 0.01609 0.01669 2.65248 R13 3.23734 0.05448 0.00000 0.14704 0.14705 3.38439 R14 2.07628 0.00504 0.00000 0.00582 0.00582 2.08209 R15 2.07330 0.00304 0.00000 0.00536 0.00536 2.07866 R16 3.18247 0.05927 0.00000 0.16268 0.16284 3.34531 A1 2.12580 0.00451 0.00000 -0.00100 -0.00090 2.12490 A2 2.07407 -0.00070 0.00000 -0.00565 -0.00578 2.06829 A3 2.08096 -0.00372 0.00000 0.00543 0.00528 2.08624 A4 2.09565 0.00246 0.00000 -0.00873 -0.00941 2.08624 A5 2.12096 -0.00078 0.00000 0.00773 0.00881 2.12977 A6 2.06147 -0.00162 0.00000 -0.00159 -0.00231 2.05916 A7 2.10384 0.00189 0.00000 -0.00395 -0.00440 2.09944 A8 2.11001 0.00002 0.00000 0.00376 0.00457 2.11458 A9 2.06620 -0.00193 0.00000 -0.00112 -0.00162 2.06458 A10 2.12376 0.00482 0.00000 -0.00267 -0.00276 2.12100 A11 2.08100 -0.00387 0.00000 0.00588 0.00581 2.08682 A12 2.07627 -0.00086 0.00000 -0.00434 -0.00437 2.07191 A13 2.05698 -0.00371 0.00000 -0.00767 -0.00868 2.04830 A14 2.08094 0.00415 0.00000 -0.01218 -0.01337 2.06757 A15 1.27818 0.00405 0.00000 0.01442 0.01404 1.29221 A16 2.05303 -0.00148 0.00000 -0.01044 -0.01098 2.04205 A17 2.11081 -0.00332 0.00000 0.05141 0.05114 2.16196 A18 1.70676 0.00298 0.00000 -0.00304 -0.00229 1.70447 A19 2.07400 0.00391 0.00000 -0.01325 -0.01457 2.05944 A20 2.04778 -0.00118 0.00000 -0.01229 -0.01292 2.03486 A21 1.72587 0.00146 0.00000 -0.00625 -0.00533 1.72054 A22 2.05376 -0.00393 0.00000 -0.00921 -0.01040 2.04337 A23 1.27547 0.00562 0.00000 0.01612 0.01570 1.29116 A24 2.12276 -0.00305 0.00000 0.05708 0.05672 2.17948 A25 1.62281 0.01708 0.00000 -0.12568 -0.12499 1.49782 A26 1.60749 0.01879 0.00000 -0.13209 -0.13111 1.47638 D1 3.05813 0.00156 0.00000 -0.01643 -0.01666 3.04147 D2 -0.19402 0.00206 0.00000 -0.04443 -0.04470 -0.23872 D3 -0.00924 0.00043 0.00000 0.00265 0.00256 -0.00668 D4 3.02179 0.00093 0.00000 -0.02535 -0.02548 2.99631 D5 0.00540 0.00013 0.00000 0.00014 0.00016 0.00556 D6 -3.06504 -0.00133 0.00000 0.01912 0.01942 -3.04562 D7 3.07249 0.00140 0.00000 -0.01948 -0.01971 3.05277 D8 0.00205 -0.00007 0.00000 -0.00049 -0.00046 0.00160 D9 1.61782 0.00290 0.00000 -0.01793 -0.01803 1.59979 D10 -1.63224 0.00364 0.00000 -0.04586 -0.04610 -1.67834 D11 -3.04649 -0.00223 0.00000 0.01933 0.01967 -3.02682 D12 0.02413 -0.00089 0.00000 0.00081 0.00097 0.02510 D13 0.18137 -0.00188 0.00000 0.03752 0.03787 0.21924 D14 -3.03120 -0.00054 0.00000 0.01900 0.01918 -3.01202 D15 -1.59867 -0.00451 0.00000 0.02164 0.02207 -1.57661 D16 1.62737 -0.00435 0.00000 0.03959 0.04006 1.66743 D17 0.01102 0.00028 0.00000 0.00060 0.00059 0.01161 D18 2.66022 -0.00338 0.00000 -0.07582 -0.07578 2.58444 D19 -1.30687 -0.00698 0.00000 -0.01425 -0.01416 -1.32103 D20 -2.67328 0.00368 0.00000 0.07309 0.07304 -2.60024 D21 -0.02408 0.00002 0.00000 -0.00334 -0.00333 -0.02741 D22 2.29202 -0.00358 0.00000 0.05824 0.05829 2.35031 D23 1.32181 0.00651 0.00000 0.01556 0.01542 1.33724 D24 -2.31217 0.00284 0.00000 -0.06086 -0.06095 -2.37312 D25 0.00393 -0.00075 0.00000 0.00071 0.00067 0.00460 D26 -2.18616 -0.00275 0.00000 -0.00043 -0.00013 -2.18629 D27 -0.21650 -0.00471 0.00000 -0.00566 -0.00519 -0.22169 D28 2.03296 -0.00626 0.00000 0.01157 0.01323 2.04619 D29 -2.02130 0.00663 0.00000 -0.00434 -0.00621 -2.02751 D30 2.21014 0.00282 0.00000 0.00760 0.00731 2.21744 D31 0.24658 0.00418 0.00000 0.01396 0.01340 0.25998 Item Value Threshold Converged? Maximum Force 0.059272 0.000450 NO RMS Force 0.010989 0.000300 NO Maximum Displacement 0.195745 0.001800 NO RMS Displacement 0.062241 0.001200 NO Predicted change in Energy=-1.018270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270313 0.498720 -0.400528 2 6 0 0.062869 0.204515 -0.158574 3 6 0 -0.894282 2.882458 -0.199586 4 6 0 -1.739393 1.807858 -0.417531 5 1 0 -1.982619 -0.333362 -0.493748 6 1 0 -2.817296 1.996506 -0.522456 7 1 0 -1.300084 3.894221 -0.110670 8 1 0 0.375751 -0.840207 -0.059768 9 6 0 0.033957 2.447016 1.548047 10 1 0 0.761828 3.266396 1.448205 11 1 0 -0.876401 2.648351 2.129352 12 6 0 0.508943 1.126201 1.544897 13 1 0 1.595402 0.967488 1.453396 14 1 0 -0.054222 0.399036 2.148245 15 1 0 0.185857 2.759481 -0.208874 16 1 0 0.835268 0.967032 -0.187734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386532 0.000000 3 C 2.421566 2.844151 0.000000 4 C 1.390743 2.426090 1.384369 0.000000 5 H 1.099286 2.141418 3.407712 2.156337 0.000000 6 H 2.156708 3.411597 2.141761 1.099306 2.475034 7 H 3.407981 3.933683 1.093731 2.154082 4.299426 8 H 2.149039 1.095035 3.935831 3.407942 2.450947 9 C 3.048594 2.818191 2.026193 2.723378 3.995748 10 H 3.899672 3.527804 2.367557 3.444475 4.925589 11 H 3.343108 3.476948 2.340743 2.817409 4.122497 12 C 2.710012 1.987536 2.845471 3.061175 3.534725 13 H 3.445156 2.351433 3.549365 3.915028 4.276192 14 H 2.825785 2.317966 3.519290 3.377541 3.351902 15 H 2.695961 2.558419 1.087158 2.157710 3.788023 16 H 2.167502 1.085764 2.580763 2.718211 3.118518 6 7 8 9 10 6 H 0.000000 7 H 2.464310 0.000000 8 H 4.296111 5.022532 0.000000 9 C 3.552406 2.573987 3.675286 0.000000 10 H 4.278581 2.660025 4.391722 1.100522 0.000000 11 H 3.350233 2.597960 4.304668 1.098727 1.878758 12 C 4.011889 3.698029 2.541544 1.403630 2.157252 13 H 4.943155 4.404079 2.654237 2.153155 2.445374 14 H 4.161627 4.344098 2.568252 2.135940 3.062312 15 H 3.114386 1.872245 3.607775 1.790943 1.826093 16 H 3.809604 3.624100 1.869129 2.417724 2.822900 11 12 13 14 15 11 H 0.000000 12 C 2.139558 0.000000 13 H 3.064641 1.101796 0.000000 14 H 2.394943 1.099979 1.878088 0.000000 15 H 2.570611 2.418202 2.821559 3.344451 0.000000 16 H 3.335495 1.770263 1.808622 2.563320 1.906582 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 -1.246120 -0.787030 0.201968 2 6 0 -0.209301 -1.435152 -0.451802 3 6 0 -0.440028 1.399622 -0.455871 4 6 0 -1.357563 0.599240 0.202913 5 1 0 -1.943023 -1.387079 0.804212 6 1 0 -2.140165 1.080090 0.806893 7 1 0 -0.483800 2.487725 -0.354074 8 1 0 -0.102381 -2.520302 -0.351203 9 6 0 1.358078 0.796945 0.257610 10 1 0 1.927141 1.371922 -0.488525 11 1 0 1.177481 1.272809 1.231335 12 6 0 1.457357 -0.603072 0.241160 13 1 0 2.112184 -1.066306 -0.514202 14 1 0 1.372815 -1.114074 1.211563 15 1 0 0.274614 0.976037 -1.157137 16 1 0 0.430604 -0.924137 -1.164731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5704678 3.9850584 2.4398619 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 143.5123766231 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=883512. SCF Done: E(RAM1) = 0.154561180774 A.U. after 14 cycles Convg = 0.8153D-08 -V/T = 1.0072 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 -0.001186002 -0.000190210 -0.003388409 2 6 -0.010026279 -0.001375366 0.012190191 3 6 -0.007016003 -0.005467368 0.012517874 4 6 -0.001313081 -0.000869319 -0.003521934 5 1 -0.002041598 -0.000263738 -0.001011452 6 1 -0.001725747 -0.001118918 -0.001005763 7 1 0.001154888 0.002039891 -0.000330411 8 1 0.002391697 -0.000700708 -0.000036572 9 6 -0.005878336 -0.006080491 0.024771436 10 1 0.001058341 0.003243839 0.007443668 11 1 0.000326622 0.004020408 0.002706431 12 6 -0.009331189 0.001348470 0.027329321 13 1 0.003043560 -0.001892121 0.007814828 14 1 0.002901623 -0.002893730 0.002870062 15 1 0.011713709 0.010255463 -0.042749636 16 1 0.015927794 -0.000056104 -0.045599635 ------------------------------------------------------------------- Cartesian Forces: Max 0.045599635 RMS 0.011770748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038079192 RMS 0.006765834 Search for a saddle point. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21413 0.00735 0.01161 0.01280 0.01918 Eigenvalues --- 0.02143 0.02697 0.02751 0.02892 0.03322 Eigenvalues --- 0.03577 0.05125 0.05503 0.06356 0.07170 Eigenvalues --- 0.07604 0.08600 0.09916 0.10353 0.10455 Eigenvalues --- 0.11162 0.11649 0.11846 0.14798 0.15243 Eigenvalues --- 0.18762 0.19059 0.21000 0.36691 0.38277 Eigenvalues --- 0.39488 0.39853 0.40570 0.41327 0.41645 Eigenvalues --- 0.41987 0.42143 0.46922 0.55608 0.70179 Eigenvalues --- 0.72813 0.85763 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.51663 0.48776 -0.20573 0.19217 -0.18434 A24 R2 D24 D22 A17 1 -0.17829 0.17041 0.16563 -0.16480 -0.15750 RFO step: Lambda0=5.354857578D-05 Lambda=-3.17681313D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.02855905 RMS(Int)= 0.00056731 Iteration 2 RMS(Cart)= 0.00069552 RMS(Int)= 0.00017167 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62017 0.00381 0.00000 -0.00876 -0.00883 2.61134 R2 2.62812 0.00031 0.00000 0.00929 0.00929 2.63741 R3 2.07735 0.00161 0.00000 0.00259 0.00259 2.07994 R4 2.06932 0.00135 0.00000 0.00239 0.00239 2.07170 R5 2.05180 0.00946 0.00000 0.01036 0.01030 2.06210 R6 2.61608 0.00441 0.00000 -0.00637 -0.00631 2.60977 R7 2.06685 0.00143 0.00000 0.00318 0.00318 2.07003 R8 2.05443 0.00828 0.00000 0.00761 0.00767 2.06210 R9 2.07739 0.00160 0.00000 0.00264 0.00264 2.08003 R10 2.07969 0.00244 0.00000 -0.00156 -0.00156 2.07812 R11 2.07629 0.00190 0.00000 0.00221 0.00221 2.07850 R12 2.65248 0.00592 0.00000 -0.01704 -0.01704 2.63543 R13 3.38439 0.03555 0.00000 0.19704 0.19705 3.58144 R14 2.08209 0.00262 0.00000 -0.00231 -0.00231 2.07979 R15 2.07866 0.00200 0.00000 0.00166 0.00166 2.08032 R16 3.34531 0.03808 0.00000 0.20003 0.20002 3.54533 A1 2.12490 0.00028 0.00000 -0.00346 -0.00367 2.12123 A2 2.06829 0.00145 0.00000 0.01141 0.01146 2.07976 A3 2.08624 -0.00183 0.00000 -0.00907 -0.00900 2.07725 A4 2.08624 0.00124 0.00000 0.00754 0.00738 2.09362 A5 2.12977 0.00156 0.00000 0.00343 0.00294 2.13270 A6 2.05916 -0.00318 0.00000 -0.01597 -0.01607 2.04309 A7 2.09944 0.00062 0.00000 0.00085 0.00049 2.09993 A8 2.11458 0.00224 0.00000 0.01113 0.01073 2.12530 A9 2.06458 -0.00316 0.00000 -0.01649 -0.01680 2.04778 A10 2.12100 0.00058 0.00000 -0.00034 -0.00043 2.12057 A11 2.08682 -0.00195 0.00000 -0.00995 -0.00994 2.07688 A12 2.07191 0.00127 0.00000 0.00916 0.00915 2.08106 A13 2.04830 -0.00357 0.00000 -0.02265 -0.02303 2.02527 A14 2.06757 0.00130 0.00000 0.01706 0.01694 2.08451 A15 1.29221 0.00418 0.00000 -0.00400 -0.00410 1.28811 A16 2.04205 0.00079 0.00000 0.02089 0.02068 2.06273 A17 2.16196 -0.00038 0.00000 -0.02759 -0.02762 2.13434 A18 1.70447 -0.00063 0.00000 0.00270 0.00297 1.70743 A19 2.05944 0.00100 0.00000 0.01897 0.01881 2.07825 A20 2.03486 0.00115 0.00000 0.02453 0.02418 2.05903 A21 1.72054 -0.00116 0.00000 -0.00137 -0.00110 1.71944 A22 2.04337 -0.00377 0.00000 -0.02293 -0.02344 2.01993 A23 1.29116 0.00479 0.00000 -0.00152 -0.00159 1.28958 A24 2.17948 -0.00044 0.00000 -0.03271 -0.03261 2.14687 A25 1.49782 -0.00663 0.00000 -0.05177 -0.05175 1.44607 A26 1.47638 -0.00637 0.00000 -0.04357 -0.04390 1.43248 D1 3.04147 -0.00098 0.00000 -0.01087 -0.01076 3.03071 D2 -0.23872 -0.00457 0.00000 -0.05506 -0.05504 -0.29376 D3 -0.00668 0.00038 0.00000 0.00354 0.00368 -0.00300 D4 2.99631 -0.00321 0.00000 -0.04065 -0.04059 2.95572 D5 0.00556 -0.00017 0.00000 -0.00063 -0.00059 0.00498 D6 -3.04562 0.00111 0.00000 0.01373 0.01361 -3.03200 D7 3.05277 -0.00138 0.00000 -0.01411 -0.01394 3.03883 D8 0.00160 -0.00009 0.00000 0.00024 0.00026 0.00185 D9 1.59979 0.00209 0.00000 0.02964 0.02947 1.62926 D10 -1.67834 -0.00111 0.00000 -0.01213 -0.01186 -1.69020 D11 -3.02682 0.00081 0.00000 0.00815 0.00801 -3.01882 D12 0.02510 -0.00063 0.00000 -0.00705 -0.00718 0.01792 D13 0.21924 0.00447 0.00000 0.06036 0.06039 0.27963 D14 -3.01202 0.00303 0.00000 0.04516 0.04519 -2.96683 D15 -1.57661 -0.00222 0.00000 -0.03221 -0.03223 -1.60884 D16 1.66743 0.00116 0.00000 0.01802 0.01770 1.68513 D17 0.01161 0.00010 0.00000 -0.00227 -0.00231 0.00930 D18 2.58444 -0.00399 0.00000 0.02656 0.02667 2.61111 D19 -1.32103 -0.00476 0.00000 -0.00035 -0.00035 -1.32138 D20 -2.60024 0.00405 0.00000 -0.02503 -0.02511 -2.62535 D21 -0.02741 -0.00005 0.00000 0.00380 0.00387 -0.02354 D22 2.35031 -0.00081 0.00000 -0.02310 -0.02314 2.32716 D23 1.33724 0.00453 0.00000 -0.00535 -0.00539 1.33184 D24 -2.37312 0.00044 0.00000 0.02348 0.02359 -2.34953 D25 0.00460 -0.00033 0.00000 -0.00343 -0.00343 0.00117 D26 -2.18629 -0.00068 0.00000 0.00740 0.00720 -2.17909 D27 -0.22169 -0.00242 0.00000 -0.02146 -0.02132 -0.24301 D28 2.04619 -0.00220 0.00000 -0.00965 -0.00968 2.03651 D29 -2.02751 0.00181 0.00000 0.00320 0.00326 -2.02425 D30 2.21744 0.00037 0.00000 -0.01684 -0.01656 2.20088 D31 0.25998 0.00191 0.00000 0.01122 0.01119 0.27117 Item Value Threshold Converged? Maximum Force 0.038079 0.000450 NO RMS Force 0.006766 0.000300 NO Maximum Displacement 0.128838 0.001800 NO RMS Displacement 0.028543 0.001200 NO Predicted change in Energy=-1.395880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269939 0.494308 -0.408474 2 6 0 0.060456 0.203910 -0.173396 3 6 0 -0.892264 2.879125 -0.210285 4 6 0 -1.738547 1.808853 -0.423753 5 1 0 -1.993599 -0.331404 -0.485652 6 1 0 -2.821001 1.988461 -0.510860 7 1 0 -1.296334 3.892536 -0.112023 8 1 0 0.382135 -0.838362 -0.063574 9 6 0 0.037921 2.445640 1.582722 10 1 0 0.751079 3.276027 1.476930 11 1 0 -0.881242 2.667199 2.144703 12 6 0 0.509295 1.133106 1.581923 13 1 0 1.590645 0.953244 1.483948 14 1 0 -0.049171 0.383516 2.163406 15 1 0 0.192056 2.776422 -0.277029 16 1 0 0.843774 0.959128 -0.255912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.422658 2.840036 0.000000 4 C 1.395657 2.423825 1.381031 0.000000 5 H 1.100655 2.145508 3.405329 2.156290 0.000000 6 H 2.156101 3.406067 2.145613 1.100706 2.463129 7 H 3.411237 3.930726 1.095413 2.152780 4.297377 8 H 2.150421 1.096298 3.932597 3.410977 2.465617 9 C 3.079458 2.847774 2.065920 2.754501 4.014626 10 H 3.921381 3.555058 2.388472 3.458820 4.939489 11 H 3.375093 3.511149 2.364530 2.840545 4.140982 12 C 2.745071 2.036174 2.867918 3.087420 3.561479 13 H 3.460466 2.376925 3.569912 3.931273 4.286777 14 H 2.849055 2.346257 3.545881 3.402788 3.362949 15 H 2.713440 2.577960 1.091216 2.164474 3.805154 16 H 2.169588 1.091215 2.588879 2.723708 3.125530 6 7 8 9 10 6 H 0.000000 7 H 2.471677 0.000000 8 H 4.295471 5.020059 0.000000 9 C 3.572889 2.597287 3.689640 0.000000 10 H 4.285895 2.663973 4.408794 1.099695 0.000000 11 H 3.357881 2.601262 4.331462 1.099895 1.865761 12 C 4.025201 3.707317 2.571092 1.394612 2.159073 13 H 4.951116 4.418281 2.658039 2.155912 2.469866 14 H 4.172600 4.364196 2.576519 2.144093 3.078680 15 H 3.123151 1.867683 3.626066 1.895217 1.907481 16 H 3.815115 3.633958 1.865763 2.497938 2.894712 11 12 13 14 15 11 H 0.000000 12 C 2.145636 0.000000 13 H 3.079685 1.100576 0.000000 14 H 2.430617 1.100859 1.864202 0.000000 15 H 2.651166 2.501366 2.895007 3.426355 0.000000 16 H 3.414108 1.876108 1.893400 2.642305 1.930736 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 -1.273761 -0.755870 0.214074 2 6 0 -0.271145 -1.429032 -0.457607 3 6 0 -0.417003 1.407255 -0.461298 4 6 0 -1.343699 0.638033 0.214556 5 1 0 -1.973260 -1.325759 0.844447 6 1 0 -2.095704 1.134324 0.846804 7 1 0 -0.420613 2.497518 -0.355261 8 1 0 -0.178958 -2.516722 -0.356116 9 6 0 1.407893 0.757397 0.256661 10 1 0 1.969993 1.330378 -0.495048 11 1 0 1.238979 1.260381 1.220115 12 6 0 1.468535 -0.635825 0.242639 13 1 0 2.086960 -1.136614 -0.517643 14 1 0 1.366888 -1.166797 1.201611 15 1 0 0.240759 0.979864 -1.219874 16 1 0 0.340043 -0.948314 -1.223185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5457772 3.8874652 2.4105267 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 142.9459473374 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=883512. SCF Done: E(RAM1) = 0.139727863185 A.U. after 14 cycles Convg = 0.2554D-08 -V/T = 1.0065 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 0.002761894 -0.002632757 -0.001259675 2 6 -0.008518770 -0.002022559 0.004118792 3 6 -0.007609182 -0.004891087 0.005123914 4 6 0.000442455 0.004196121 -0.001521488 5 1 -0.000871777 0.000009295 -0.000590953 6 1 -0.000668942 -0.000548680 -0.000596074 7 1 0.000966698 0.001124294 -0.000113856 8 1 0.001447485 -0.000136968 0.000132446 9 6 -0.001361276 -0.009592094 0.025132783 10 1 0.000927057 0.001929281 0.003494260 11 1 -0.000034132 0.002073008 0.000402300 12 6 -0.007236930 0.007170761 0.027589270 13 1 0.002097169 -0.000937254 0.003639259 14 1 0.001176017 -0.001535848 0.000385305 15 1 0.006603803 0.007654922 -0.032115070 16 1 0.009878430 -0.001860431 -0.033821212 ------------------------------------------------------------------- Cartesian Forces: Max 0.033821212 RMS 0.009417591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031656216 RMS 0.005304717 Search for a saddle point. Step number 8 out of a maximum of 83 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 --- -0.22568 0.00735 0.01161 0.01280 0.01976 Eigenvalues --- 0.02149 0.02695 0.02754 0.03013 0.03320 Eigenvalues --- 0.03550 0.04695 0.05407 0.06351 0.06890 Eigenvalues --- 0.07600 0.08225 0.09926 0.10167 0.10375 Eigenvalues --- 0.11124 0.11635 0.11826 0.14169 0.15170 Eigenvalues --- 0.18677 0.19041 0.21032 0.36641 0.38251 Eigenvalues --- 0.39466 0.39853 0.40569 0.41317 0.41643 Eigenvalues --- 0.41979 0.42136 0.46896 0.55604 0.70151 Eigenvalues --- 0.72824 0.85766 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.49867 0.46731 -0.21535 0.19726 -0.18907 A24 R2 D24 R13 D22 1 -0.17862 0.17635 0.16942 0.16889 -0.16798 RFO step: Lambda0=6.548672356D-04 Lambda=-2.63215606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03702870 RMS(Int)= 0.00080314 Iteration 2 RMS(Cart)= 0.00124581 RMS(Int)= 0.00015623 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00015623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00030 0.00000 -0.00111 -0.00122 2.61012 R2 2.63741 0.00337 0.00000 0.00164 0.00143 2.63884 R3 2.07994 0.00061 0.00000 0.00081 0.00081 2.08075 R4 2.07170 0.00057 0.00000 0.00140 0.00140 2.07310 R5 2.06210 0.00585 0.00000 -0.00162 -0.00153 2.06057 R6 2.60977 -0.00059 0.00000 -0.00177 -0.00188 2.60788 R7 2.07003 0.00067 0.00000 0.00173 0.00173 2.07176 R8 2.06210 0.00555 0.00000 -0.00185 -0.00177 2.06033 R9 2.08003 0.00062 0.00000 0.00087 0.00087 2.08090 R10 2.07812 0.00172 0.00000 -0.00003 -0.00003 2.07809 R11 2.07850 0.00065 0.00000 0.00054 0.00054 2.07904 R12 2.63543 -0.00129 0.00000 -0.00872 -0.00851 2.62693 R13 3.58144 0.02959 0.00000 0.19329 0.19332 3.77476 R14 2.07979 0.00189 0.00000 -0.00041 -0.00041 2.07938 R15 2.08032 0.00065 0.00000 0.00006 0.00006 2.08038 R16 3.54533 0.03166 0.00000 0.20102 0.20105 3.74638 A1 2.12123 0.00117 0.00000 -0.00079 -0.00087 2.12036 A2 2.07976 0.00020 0.00000 0.00280 0.00279 2.08255 A3 2.07725 -0.00141 0.00000 -0.00334 -0.00335 2.07389 A4 2.09362 0.00134 0.00000 0.00227 0.00196 2.09558 A5 2.13270 -0.00008 0.00000 0.00216 0.00229 2.13499 A6 2.04309 -0.00150 0.00000 -0.00964 -0.00995 2.03314 A7 2.09993 0.00102 0.00000 0.00182 0.00149 2.10142 A8 2.12530 0.00037 0.00000 0.00278 0.00284 2.12814 A9 2.04778 -0.00165 0.00000 -0.00957 -0.00990 2.03788 A10 2.12057 0.00121 0.00000 -0.00101 -0.00110 2.11947 A11 2.07688 -0.00140 0.00000 -0.00303 -0.00303 2.07385 A12 2.08106 0.00015 0.00000 0.00275 0.00275 2.08381 A13 2.02527 -0.00166 0.00000 -0.00777 -0.00775 2.01752 A14 2.08451 0.00100 0.00000 0.00095 0.00079 2.08530 A15 1.28811 0.00186 0.00000 -0.00280 -0.00296 1.28515 A16 2.06273 0.00013 0.00000 0.00883 0.00889 2.07162 A17 2.13434 -0.00114 0.00000 -0.00358 -0.00377 2.13057 A18 1.70743 0.00063 0.00000 -0.00016 0.00019 1.70763 A19 2.07825 0.00096 0.00000 0.00149 0.00132 2.07956 A20 2.05903 0.00021 0.00000 0.00892 0.00899 2.06802 A21 1.71944 0.00015 0.00000 -0.00068 -0.00032 1.71912 A22 2.01993 -0.00169 0.00000 -0.00686 -0.00685 2.01307 A23 1.28958 0.00232 0.00000 -0.00267 -0.00282 1.28675 A24 2.14687 -0.00111 0.00000 -0.00554 -0.00574 2.14113 A25 1.44607 -0.00036 0.00000 -0.07771 -0.07745 1.36862 A26 1.43248 0.00018 0.00000 -0.07370 -0.07345 1.35903 D1 3.03071 -0.00039 0.00000 -0.01272 -0.01278 3.01793 D2 -0.29376 -0.00219 0.00000 -0.04799 -0.04811 -0.34187 D3 -0.00300 0.00017 0.00000 0.00195 0.00198 -0.00102 D4 2.95572 -0.00163 0.00000 -0.03331 -0.03336 2.92236 D5 0.00498 -0.00003 0.00000 -0.00008 -0.00008 0.00490 D6 -3.03200 0.00040 0.00000 0.01413 0.01416 -3.01785 D7 3.03883 -0.00049 0.00000 -0.01437 -0.01439 3.02445 D8 0.00185 -0.00006 0.00000 -0.00016 -0.00015 0.00170 D9 1.62926 0.00127 0.00000 0.00734 0.00722 1.63648 D10 -1.69020 -0.00021 0.00000 -0.02582 -0.02579 -1.71599 D11 -3.01882 0.00006 0.00000 0.01060 0.01065 -3.00817 D12 0.01792 -0.00046 0.00000 -0.00398 -0.00400 0.01391 D13 0.27963 0.00228 0.00000 0.04954 0.04967 0.32929 D14 -2.96683 0.00176 0.00000 0.03496 0.03502 -2.93181 D15 -1.60884 -0.00193 0.00000 -0.01209 -0.01196 -1.62080 D16 1.68513 0.00000 0.00000 0.02481 0.02478 1.70991 D17 0.00930 0.00001 0.00000 -0.00077 -0.00077 0.00853 D18 2.61111 -0.00154 0.00000 0.00416 0.00403 2.61514 D19 -1.32138 -0.00275 0.00000 0.00263 0.00261 -1.31876 D20 -2.62535 0.00162 0.00000 -0.00284 -0.00271 -2.62806 D21 -0.02354 0.00007 0.00000 0.00208 0.00208 -0.02145 D22 2.32716 -0.00114 0.00000 0.00056 0.00067 2.32783 D23 1.33184 0.00250 0.00000 -0.00407 -0.00406 1.32778 D24 -2.34953 0.00095 0.00000 0.00086 0.00073 -2.34880 D25 0.00117 -0.00026 0.00000 -0.00067 -0.00068 0.00049 D26 -2.17909 -0.00086 0.00000 0.00579 0.00596 -2.17313 D27 -0.24301 -0.00169 0.00000 -0.00475 -0.00459 -0.24761 D28 2.03651 -0.00174 0.00000 0.00475 0.00518 2.04169 D29 -2.02425 0.00175 0.00000 -0.00348 -0.00392 -2.02817 D30 2.20088 0.00075 0.00000 -0.00516 -0.00533 2.19555 D31 0.27117 0.00134 0.00000 0.00424 0.00407 0.27524 Item Value Threshold Converged? Maximum Force 0.031656 0.000450 NO RMS Force 0.005305 0.000300 NO Maximum Displacement 0.159949 0.001800 NO RMS Displacement 0.037615 0.001200 NO Predicted change in Energy=-1.076660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257744 0.497801 -0.396337 2 6 0 0.077507 0.209794 -0.191601 3 6 0 -0.874402 2.882781 -0.224389 4 6 0 -1.726471 1.813130 -0.409641 5 1 0 -1.987093 -0.326116 -0.436357 6 1 0 -2.812377 1.989267 -0.458143 7 1 0 -1.273974 3.897628 -0.113180 8 1 0 0.402945 -0.830747 -0.069704 9 6 0 0.014928 2.436474 1.596063 10 1 0 0.728213 3.267846 1.499420 11 1 0 -0.910632 2.665677 2.144879 12 6 0 0.485181 1.128320 1.597438 13 1 0 1.567036 0.947568 1.509650 14 1 0 -0.074706 0.369638 2.165670 15 1 0 0.203504 2.791743 -0.360541 16 1 0 0.863352 0.950904 -0.340554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381217 0.000000 3 C 2.421703 2.837616 0.000000 4 C 1.396414 2.423337 1.380033 0.000000 5 H 1.101086 2.147016 3.402944 2.155229 0.000000 6 H 2.155267 3.404262 2.146801 1.101167 2.458164 7 H 3.411637 3.928456 1.096330 2.153549 4.295695 8 H 2.151655 1.097040 3.930119 3.411753 2.470094 9 C 3.057418 2.856179 2.074643 2.728347 3.971236 10 H 3.900137 3.554525 2.384988 3.433101 4.902722 11 H 3.358266 3.530852 2.379470 2.813894 4.095409 12 C 2.722220 2.051962 2.871525 3.064104 3.516225 13 H 3.437217 2.378500 3.565468 3.908972 4.247475 14 H 2.824869 2.367582 3.559183 3.382931 3.303307 15 H 2.720054 2.590535 1.090278 2.164462 3.811234 16 H 2.169669 1.090405 2.601045 2.730456 3.124899 6 7 8 9 10 6 H 0.000000 7 H 2.475384 0.000000 8 H 4.294376 5.017119 0.000000 9 C 3.523267 2.591863 3.687827 0.000000 10 H 4.242947 2.646858 4.400729 1.099680 0.000000 11 H 3.293917 2.597797 4.342217 1.100179 1.861461 12 C 3.980017 3.699988 2.573727 1.390110 2.155515 13 H 4.912902 4.405425 2.647994 2.152521 2.467269 14 H 4.123401 4.367850 2.581854 2.145762 3.080288 15 H 3.122344 1.862018 3.639615 1.997517 1.990339 16 H 3.821389 3.647334 1.860004 2.584033 2.961754 11 12 13 14 15 11 H 0.000000 12 C 2.147429 0.000000 13 H 3.081274 1.100358 0.000000 14 H 2.443563 1.100890 1.860022 0.000000 15 H 2.744871 2.584569 2.959360 3.510802 0.000000 16 H 3.502119 1.982499 1.979504 2.738426 1.955630 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 -1.257689 -0.752173 0.232533 2 6 0 -0.285343 -1.429093 -0.477455 3 6 0 -0.420534 1.405299 -0.481003 4 6 0 -1.322358 0.642743 0.232940 5 1 0 -1.925681 -1.314785 0.903089 6 1 0 -2.038449 1.140790 0.905050 7 1 0 -0.406989 2.496045 -0.371330 8 1 0 -0.182993 -2.516071 -0.370221 9 6 0 1.403631 0.752608 0.260994 10 1 0 1.963030 1.323941 -0.493955 11 1 0 1.238007 1.266553 1.219546 12 6 0 1.462006 -0.636229 0.249652 13 1 0 2.075356 -1.140704 -0.511987 14 1 0 1.360784 -1.173880 1.204977 15 1 0 0.172312 0.986272 -1.294426 16 1 0 0.266349 -0.967094 -1.296709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4963336 3.9085017 2.4349649 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 142.8708103637 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=883512. SCF Done: E(RAM1) = 0.128773366525 A.U. after 13 cycles Convg = 0.3331D-08 -V/T = 1.0060 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 0.000462853 -0.001424149 -0.002057841 2 6 -0.005609808 -0.001101592 0.007176851 3 6 -0.004613906 -0.003055334 0.008020052 4 6 -0.000869272 0.001248626 -0.002331437 5 1 -0.000514083 0.000026963 -0.000603908 6 1 -0.000370225 -0.000372315 -0.000605016 7 1 0.000555708 0.000766059 -0.000440922 8 1 0.000913820 -0.000139202 -0.000149936 9 6 -0.002474920 -0.004460961 0.018805042 10 1 0.000675685 0.001524758 0.002074964 11 1 -0.000124998 0.001352305 -0.000074085 12 6 -0.004714860 0.002493025 0.020879003 13 1 0.001553290 -0.000851627 0.002009989 14 1 0.000608737 -0.001164836 -0.000276529 15 1 0.006221865 0.005929070 -0.025687092 16 1 0.008300113 -0.000770789 -0.026739136 ------------------------------------------------------------------- Cartesian Forces: Max 0.026739136 RMS 0.007326766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022565884 RMS 0.003877152 Search for a saddle point. Step number 9 out of a maximum of 83 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 --- -0.22530 0.00734 0.01161 0.01271 0.01893 Eigenvalues --- 0.02146 0.02543 0.02723 0.02752 0.03319 Eigenvalues --- 0.03560 0.04820 0.05358 0.06331 0.06884 Eigenvalues --- 0.07582 0.08169 0.09830 0.10147 0.10350 Eigenvalues --- 0.11089 0.11615 0.11805 0.14130 0.15082 Eigenvalues --- 0.18618 0.19015 0.21031 0.36506 0.38215 Eigenvalues --- 0.39461 0.39852 0.40565 0.41309 0.41641 Eigenvalues --- 0.41979 0.42130 0.46858 0.55400 0.70115 Eigenvalues --- 0.72797 0.85608 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.49362 0.46299 -0.21894 0.19915 -0.19087 R2 A24 D24 D22 R13 1 0.17932 -0.17535 0.17091 -0.16922 0.16772 RFO step: Lambda0=1.626588905D-04 Lambda=-1.87407650D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.03087059 RMS(Int)= 0.00081092 Iteration 2 RMS(Cart)= 0.00098722 RMS(Int)= 0.00016003 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00016003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61012 0.00098 0.00000 -0.00200 -0.00212 2.60800 R2 2.63884 0.00162 0.00000 0.00156 0.00140 2.64024 R3 2.08075 0.00034 0.00000 0.00069 0.00069 2.08144 R4 2.07310 0.00039 0.00000 0.00097 0.00097 2.07407 R5 2.06057 0.00516 0.00000 0.00507 0.00509 2.06566 R6 2.60788 0.00134 0.00000 -0.00043 -0.00047 2.60741 R7 2.07176 0.00046 0.00000 0.00141 0.00141 2.07317 R8 2.06033 0.00503 0.00000 0.00546 0.00555 2.06588 R9 2.08090 0.00033 0.00000 0.00065 0.00065 2.08155 R10 2.07809 0.00141 0.00000 0.00059 0.00059 2.07868 R11 2.07904 0.00035 0.00000 -0.00012 -0.00012 2.07892 R12 2.62693 0.00147 0.00000 -0.00623 -0.00607 2.62086 R13 3.77476 0.02133 0.00000 0.19571 0.19576 3.97052 R14 2.07938 0.00151 0.00000 0.00014 0.00014 2.07951 R15 2.08038 0.00035 0.00000 -0.00052 -0.00052 2.07986 R16 3.74638 0.02257 0.00000 0.20176 0.20176 3.94814 A1 2.12036 0.00067 0.00000 -0.00297 -0.00338 2.11698 A2 2.08255 0.00019 0.00000 0.00334 0.00347 2.08602 A3 2.07389 -0.00093 0.00000 -0.00229 -0.00216 2.07174 A4 2.09558 0.00066 0.00000 0.00130 0.00100 2.09658 A5 2.13499 0.00003 0.00000 -0.00338 -0.00386 2.13114 A6 2.03314 -0.00111 0.00000 -0.00709 -0.00740 2.02574 A7 2.10142 0.00045 0.00000 -0.00151 -0.00197 2.09945 A8 2.12814 0.00033 0.00000 0.00099 0.00053 2.12867 A9 2.03788 -0.00120 0.00000 -0.00874 -0.00918 2.02870 A10 2.11947 0.00071 0.00000 -0.00164 -0.00197 2.11750 A11 2.07385 -0.00095 0.00000 -0.00268 -0.00259 2.07125 A12 2.08381 0.00017 0.00000 0.00242 0.00250 2.08631 A13 2.01752 -0.00114 0.00000 -0.00558 -0.00561 2.01192 A14 2.08530 0.00077 0.00000 0.00255 0.00251 2.08781 A15 1.28515 0.00125 0.00000 -0.00467 -0.00479 1.28036 A16 2.07162 0.00019 0.00000 0.00838 0.00832 2.07994 A17 2.13057 -0.00079 0.00000 -0.00831 -0.00846 2.12211 A18 1.70763 0.00015 0.00000 0.00045 0.00077 1.70840 A19 2.07956 0.00074 0.00000 0.00520 0.00513 2.08470 A20 2.06802 0.00037 0.00000 0.01061 0.01049 2.07851 A21 1.71912 -0.00015 0.00000 -0.00319 -0.00291 1.71621 A22 2.01307 -0.00118 0.00000 -0.00574 -0.00583 2.00725 A23 1.28675 0.00151 0.00000 -0.00402 -0.00412 1.28264 A24 2.14113 -0.00095 0.00000 -0.01270 -0.01278 2.12835 A25 1.36862 -0.00182 0.00000 -0.07330 -0.07307 1.29555 A26 1.35903 -0.00148 0.00000 -0.06765 -0.06766 1.29137 D1 3.01793 -0.00037 0.00000 -0.01507 -0.01513 3.00280 D2 -0.34187 -0.00280 0.00000 -0.06667 -0.06672 -0.40859 D3 -0.00102 0.00033 0.00000 0.00338 0.00338 0.00236 D4 2.92236 -0.00210 0.00000 -0.04822 -0.04820 2.87416 D5 0.00490 -0.00006 0.00000 -0.00044 -0.00043 0.00447 D6 -3.01785 0.00057 0.00000 0.01796 0.01796 -2.99989 D7 3.02445 -0.00068 0.00000 -0.01842 -0.01841 3.00604 D8 0.00170 -0.00005 0.00000 -0.00002 -0.00002 0.00168 D9 1.63648 0.00178 0.00000 0.03046 0.03021 1.66670 D10 -1.71599 -0.00036 0.00000 -0.01845 -0.01844 -1.73444 D11 -3.00817 0.00013 0.00000 0.01186 0.01188 -2.99628 D12 0.01391 -0.00058 0.00000 -0.00698 -0.00700 0.00691 D13 0.32929 0.00287 0.00000 0.06987 0.06992 0.39921 D14 -2.93181 0.00216 0.00000 0.05102 0.05103 -2.88078 D15 -1.62080 -0.00210 0.00000 -0.03327 -0.03318 -1.65399 D16 1.70991 0.00038 0.00000 0.02201 0.02192 1.73183 D17 0.00853 -0.00008 0.00000 -0.00421 -0.00423 0.00430 D18 2.61514 -0.00058 0.00000 0.01430 0.01426 2.62939 D19 -1.31876 -0.00174 0.00000 0.00203 0.00200 -1.31676 D20 -2.62806 0.00064 0.00000 -0.01417 -0.01412 -2.64218 D21 -0.02145 0.00013 0.00000 0.00434 0.00438 -0.01708 D22 2.32783 -0.00102 0.00000 -0.00792 -0.00788 2.31995 D23 1.32778 0.00143 0.00000 -0.00934 -0.00933 1.31845 D24 -2.34880 0.00093 0.00000 0.00917 0.00917 -2.33963 D25 0.00049 -0.00023 0.00000 -0.00309 -0.00309 -0.00260 D26 -2.17313 -0.00053 0.00000 0.00510 0.00512 -2.16801 D27 -0.24761 -0.00111 0.00000 -0.00345 -0.00340 -0.25100 D28 2.04169 -0.00129 0.00000 0.00254 0.00269 2.04438 D29 -2.02817 0.00114 0.00000 -0.00361 -0.00372 -2.03189 D30 2.19555 0.00031 0.00000 -0.00978 -0.00976 2.18579 D31 0.27524 0.00078 0.00000 -0.00161 -0.00161 0.27363 Item Value Threshold Converged? Maximum Force 0.022566 0.000450 NO RMS Force 0.003877 0.000300 NO Maximum Displacement 0.152455 0.001800 NO RMS Displacement 0.031294 0.001200 NO Predicted change in Energy=-8.236734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249738 0.499187 -0.394173 2 6 0 0.087108 0.215211 -0.202180 3 6 0 -0.860813 2.882995 -0.231547 4 6 0 -1.717595 1.815625 -0.406046 5 1 0 -1.982737 -0.322840 -0.407330 6 1 0 -2.805038 1.989907 -0.426575 7 1 0 -1.259058 3.897680 -0.107492 8 1 0 0.415665 -0.823118 -0.066017 9 6 0 0.000485 2.431109 1.616472 10 1 0 0.711359 3.264852 1.518929 11 1 0 -0.929962 2.667593 2.153685 12 6 0 0.470601 1.126327 1.620714 13 1 0 1.551455 0.940479 1.530378 14 1 0 -0.088873 0.357777 2.175398 15 1 0 0.209526 2.806085 -0.440312 16 1 0 0.872882 0.942841 -0.421229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380095 0.000000 3 C 2.420796 2.831341 0.000000 4 C 1.397155 2.420711 1.379784 0.000000 5 H 1.101448 2.148452 3.401028 2.154840 0.000000 6 H 2.154589 3.400648 2.148407 1.101511 2.454659 7 H 3.410576 3.921952 1.097075 2.152753 4.292599 8 H 2.151684 1.097551 3.923274 3.410188 2.473682 9 C 3.055826 2.867961 2.088351 2.724188 3.951351 10 H 3.892912 3.556995 2.383633 3.421346 4.882639 11 H 3.360926 3.549466 2.395937 2.810416 4.075516 12 C 2.722616 2.073678 2.879135 3.061223 3.497415 13 H 3.427145 2.381613 3.563256 3.899014 4.223885 14 H 2.823172 2.388341 3.572955 3.382590 3.274209 15 H 2.730085 2.604673 1.093218 2.167022 3.820639 16 H 2.168658 1.093100 2.608807 2.733597 3.123572 6 7 8 9 10 6 H 0.000000 7 H 2.476180 0.000000 8 H 4.291392 5.009227 0.000000 9 C 3.498522 2.590237 3.686887 0.000000 10 H 4.216102 2.632158 4.394427 1.099993 0.000000 11 H 3.260814 2.595061 4.350041 1.100116 1.858378 12 C 3.958152 3.695783 2.578452 1.386897 2.154441 13 H 4.889785 4.396208 2.636052 2.152882 2.471559 14 H 4.100203 4.371708 2.583218 2.149207 3.085840 15 H 3.123129 1.859863 3.654272 2.101110 2.073867 16 H 3.824064 3.657139 1.858450 2.669877 3.030188 11 12 13 14 15 11 H 0.000000 12 C 2.149683 0.000000 13 H 3.086887 1.100430 0.000000 14 H 2.458283 1.100616 1.856413 0.000000 15 H 2.836624 2.671623 3.027355 3.595162 0.000000 16 H 3.585415 2.089265 2.066214 2.830150 1.977898 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 -1.258932 -0.738096 0.247595 2 6 0 -0.313829 -1.423909 -0.488003 3 6 0 -0.411440 1.405747 -0.491288 4 6 0 -1.305227 0.658291 0.247806 5 1 0 -1.904756 -1.288874 0.949551 6 1 0 -1.985126 1.164468 0.951261 7 1 0 -0.372899 2.495973 -0.375119 8 1 0 -0.209649 -2.510593 -0.374504 9 6 0 1.417819 0.735975 0.261326 10 1 0 1.969953 1.303056 -0.502580 11 1 0 1.263513 1.260836 1.215771 12 6 0 1.462261 -0.650175 0.251576 13 1 0 2.053685 -1.167029 -0.519156 14 1 0 1.358381 -1.195576 1.201893 15 1 0 0.107510 0.993736 -1.360806 16 1 0 0.175467 -0.982994 -1.360386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4663783 3.8880102 2.4406088 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 142.6633467363 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=883512. SCF Done: E(RAM1) = 0.120466990013 A.U. after 13 cycles Convg = 0.9412D-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 -0.000571910 -0.000948831 -0.001319674 2 6 -0.002410644 -0.000480923 0.006200915 3 6 -0.002135947 -0.001963214 0.006852040 4 6 -0.001048326 0.000713030 -0.001633663 5 1 -0.000230194 0.000073897 -0.000581190 6 1 -0.000127907 -0.000189621 -0.000587604 7 1 0.000435401 0.000539638 -0.000338358 8 1 0.000651961 -0.000060811 -0.000134084 9 6 -0.001781921 -0.002378994 0.013428689 10 1 0.000409443 0.000945059 0.001012560 11 1 -0.000333397 0.000735183 -0.000600560 12 6 -0.002850670 0.001062771 0.014861054 13 1 0.000956472 -0.000461330 0.000863391 14 1 -0.000019788 -0.000757418 -0.000842462 15 1 0.003516317 0.004363040 -0.018280822 16 1 0.005541110 -0.001191476 -0.018900232 ------------------------------------------------------------------- Cartesian Forces: Max 0.018900232 RMS 0.005182904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014996511 RMS 0.002623032 Search for a saddle point. Step number 10 out of a maximum of 83 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 --- -0.22492 0.00733 0.01160 0.01260 0.01954 Eigenvalues --- 0.02141 0.02472 0.02691 0.02754 0.03317 Eigenvalues --- 0.03548 0.04708 0.05290 0.06317 0.06830 Eigenvalues --- 0.07561 0.08147 0.09728 0.10127 0.10325 Eigenvalues --- 0.11029 0.11586 0.11773 0.14120 0.15009 Eigenvalues --- 0.18550 0.18977 0.21033 0.36459 0.38167 Eigenvalues --- 0.39457 0.39851 0.40562 0.41300 0.41637 Eigenvalues --- 0.41978 0.42119 0.46800 0.55330 0.70062 Eigenvalues --- 0.72787 0.85520 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.49000 0.45953 -0.22158 0.20091 -0.19263 R2 D24 A24 D22 R13 1 0.18168 0.17226 -0.17208 -0.17035 0.16523 RFO step: Lambda0=2.807664323D-05 Lambda=-1.13295914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.03282056 RMS(Int)= 0.00087700 Iteration 2 RMS(Cart)= 0.00108402 RMS(Int)= 0.00014695 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00014695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60800 0.00160 0.00000 -0.00015 -0.00016 2.60784 R2 2.64024 0.00135 0.00000 0.00244 0.00233 2.64257 R3 2.08144 0.00010 0.00000 0.00026 0.00026 2.08169 R4 2.07407 0.00024 0.00000 0.00099 0.00099 2.07506 R5 2.06566 0.00314 0.00000 0.00664 0.00671 2.07237 R6 2.60741 0.00127 0.00000 -0.00161 -0.00172 2.60570 R7 2.07317 0.00030 0.00000 0.00136 0.00136 2.07453 R8 2.06588 0.00300 0.00000 0.00468 0.00469 2.07057 R9 2.08155 0.00011 0.00000 0.00027 0.00027 2.08182 R10 2.07868 0.00089 0.00000 0.00038 0.00038 2.07907 R11 2.07892 0.00015 0.00000 -0.00002 -0.00002 2.07890 R12 2.62086 0.00161 0.00000 -0.00658 -0.00647 2.61438 R13 3.97052 0.01420 0.00000 0.19349 0.19347 4.16399 R14 2.07951 0.00095 0.00000 0.00013 0.00013 2.07964 R15 2.07986 0.00011 0.00000 -0.00062 -0.00062 2.07924 R16 3.94814 0.01500 0.00000 0.20156 0.20161 4.14975 A1 2.11698 0.00059 0.00000 0.00160 0.00158 2.11856 A2 2.08602 0.00005 0.00000 0.00120 0.00116 2.08717 A3 2.07174 -0.00070 0.00000 -0.00454 -0.00457 2.06717 A4 2.09658 0.00057 0.00000 -0.00012 -0.00056 2.09603 A5 2.13114 -0.00006 0.00000 0.00236 0.00224 2.13338 A6 2.02574 -0.00089 0.00000 -0.01294 -0.01332 2.01242 A7 2.09945 0.00042 0.00000 0.00009 -0.00035 2.09910 A8 2.12867 0.00015 0.00000 -0.00004 -0.00043 2.12824 A9 2.02870 -0.00099 0.00000 -0.01159 -0.01201 2.01670 A10 2.11750 0.00054 0.00000 0.00009 -0.00003 2.11747 A11 2.07125 -0.00064 0.00000 -0.00349 -0.00348 2.06777 A12 2.08631 0.00003 0.00000 0.00155 0.00156 2.08787 A13 2.01192 -0.00062 0.00000 -0.00272 -0.00284 2.00908 A14 2.08781 0.00047 0.00000 0.00348 0.00337 2.09118 A15 1.28036 0.00071 0.00000 -0.00624 -0.00638 1.27398 A16 2.07994 0.00017 0.00000 0.00905 0.00898 2.08892 A17 2.12211 -0.00096 0.00000 -0.01890 -0.01897 2.10314 A18 1.70840 0.00032 0.00000 0.00355 0.00382 1.71222 A19 2.08470 0.00045 0.00000 0.00268 0.00252 2.08722 A20 2.07851 0.00019 0.00000 0.00884 0.00877 2.08728 A21 1.71621 0.00026 0.00000 0.00590 0.00625 1.72246 A22 2.00725 -0.00052 0.00000 0.00035 0.00018 2.00743 A23 1.28264 0.00070 0.00000 -0.00902 -0.00915 1.27349 A24 2.12835 -0.00105 0.00000 -0.02208 -0.02223 2.10612 A25 1.29555 -0.00230 0.00000 -0.07248 -0.07246 1.22309 A26 1.29137 -0.00219 0.00000 -0.06946 -0.06934 1.22203 D1 3.00280 -0.00058 0.00000 -0.01483 -0.01478 2.98802 D2 -0.40859 -0.00241 0.00000 -0.06440 -0.06440 -0.47299 D3 0.00236 0.00005 0.00000 0.00002 0.00008 0.00244 D4 2.87416 -0.00178 0.00000 -0.04955 -0.04954 2.82462 D5 0.00447 -0.00008 0.00000 -0.00177 -0.00174 0.00273 D6 -2.99989 0.00054 0.00000 0.01370 0.01369 -2.98620 D7 3.00604 -0.00065 0.00000 -0.01605 -0.01600 2.99004 D8 0.00168 -0.00004 0.00000 -0.00058 -0.00056 0.00112 D9 1.66670 0.00077 0.00000 0.01926 0.01926 1.68596 D10 -1.73444 -0.00079 0.00000 -0.02667 -0.02644 -1.76087 D11 -2.99628 0.00040 0.00000 0.01225 0.01224 -2.98404 D12 0.00691 -0.00027 0.00000 -0.00374 -0.00375 0.00316 D13 0.39921 0.00251 0.00000 0.06849 0.06853 0.46774 D14 -2.88078 0.00184 0.00000 0.05251 0.05253 -2.82825 D15 -1.65399 -0.00112 0.00000 -0.02804 -0.02790 -1.68189 D16 1.73183 0.00072 0.00000 0.02453 0.02440 1.75622 D17 0.00430 -0.00008 0.00000 0.00043 0.00044 0.00473 D18 2.62939 0.00002 0.00000 0.02570 0.02564 2.65504 D19 -1.31676 -0.00103 0.00000 0.00755 0.00752 -1.30925 D20 -2.64218 0.00002 0.00000 -0.02068 -0.02063 -2.66281 D21 -0.01708 0.00013 0.00000 0.00459 0.00457 -0.01250 D22 2.31995 -0.00093 0.00000 -0.01356 -0.01355 2.30640 D23 1.31845 0.00091 0.00000 -0.00481 -0.00482 1.31363 D24 -2.33963 0.00102 0.00000 0.02046 0.02039 -2.31925 D25 -0.00260 -0.00004 0.00000 0.00231 0.00226 -0.00034 D26 -2.16801 -0.00028 0.00000 0.00165 0.00165 -2.16636 D27 -0.25100 -0.00052 0.00000 -0.00315 -0.00306 -0.25407 D28 2.04438 -0.00068 0.00000 -0.00108 -0.00088 2.04350 D29 -2.03189 0.00061 0.00000 0.00070 0.00041 -2.03147 D30 2.18579 0.00020 0.00000 -0.00051 -0.00052 2.18528 D31 0.27363 0.00033 0.00000 0.00204 0.00188 0.27551 Item Value Threshold Converged? Maximum Force 0.014997 0.000450 NO RMS Force 0.002623 0.000300 NO Maximum Displacement 0.152163 0.001800 NO RMS Displacement 0.033327 0.001200 NO Predicted change in Energy=-5.387469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237085 0.502382 -0.385930 2 6 0 0.102035 0.217344 -0.212904 3 6 0 -0.847629 2.887257 -0.236844 4 6 0 -1.705829 1.819826 -0.396160 5 1 0 -1.973800 -0.316471 -0.371064 6 1 0 -2.794204 1.990151 -0.387897 7 1 0 -1.245242 3.901250 -0.099467 8 1 0 0.429332 -0.820156 -0.063790 9 6 0 -0.015143 2.425970 1.635250 10 1 0 0.693711 3.261507 1.536096 11 1 0 -0.954261 2.669503 2.153883 12 6 0 0.452589 1.123972 1.640215 13 1 0 1.532791 0.934282 1.549234 14 1 0 -0.113281 0.345369 2.173317 15 1 0 0.209344 2.828426 -0.519513 16 1 0 0.891937 0.921097 -0.501751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380010 0.000000 3 C 2.421060 2.833879 0.000000 4 C 1.398386 2.422788 1.378876 0.000000 5 H 1.101585 2.149201 3.398551 2.153184 0.000000 6 H 2.153620 3.400245 2.148667 1.101653 2.448234 7 H 3.410928 3.924179 1.097793 2.152323 4.288791 8 H 2.151704 1.098073 3.924982 3.411581 2.474503 9 C 3.046063 2.882262 2.100132 2.711542 3.922068 10 H 3.877490 3.560338 2.378888 3.401449 4.853329 11 H 3.350679 3.567986 2.402990 2.790972 4.041145 12 C 2.710468 2.092586 2.884977 3.047918 3.465182 13 H 3.406407 2.380377 3.559576 3.880387 4.189046 14 H 2.799523 2.399333 3.579013 3.363398 3.220782 15 H 2.742350 2.631211 1.095698 2.168036 3.831257 16 H 2.172895 1.096652 2.638569 2.750864 3.124277 6 7 8 9 10 6 H 0.000000 7 H 2.476848 0.000000 8 H 4.288829 5.009704 0.000000 9 C 3.465003 2.588211 3.690749 0.000000 10 H 4.181345 2.616080 4.391981 1.100194 0.000000 11 H 3.210538 2.584464 4.360060 1.100105 1.856864 12 C 3.924942 3.690852 2.585306 1.383472 2.153610 13 H 4.856977 4.386180 2.626313 2.151425 2.473904 14 H 4.056165 4.369344 2.580217 2.151290 3.092111 15 H 3.121110 1.855589 3.683507 2.203491 2.155852 16 H 3.839723 3.689265 1.854123 2.766624 3.109603 11 12 13 14 15 11 H 0.000000 12 C 2.152149 0.000000 13 H 3.092251 1.100498 0.000000 14 H 2.471685 1.100286 1.856300 0.000000 15 H 2.919980 2.762021 3.101452 3.677090 0.000000 16 H 3.676650 2.195951 2.148815 2.915117 2.025871 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 -1.256959 -0.717221 0.264184 2 6 0 -0.348828 -1.422189 -0.499193 3 6 0 -0.395109 1.411309 -0.502697 4 6 0 -1.278698 0.680996 0.263601 5 1 0 -1.881054 -1.251296 0.998186 6 1 0 -1.918125 1.196657 0.997675 7 1 0 -0.325968 2.500143 -0.380997 8 1 0 -0.252118 -2.509015 -0.375814 9 6 0 1.432657 0.712622 0.259969 10 1 0 1.979619 1.271158 -0.514174 11 1 0 1.285066 1.251225 1.207785 12 6 0 1.453090 -0.670687 0.253967 13 1 0 2.021246 -1.202375 -0.524238 14 1 0 1.333261 -1.219977 1.199774 15 1 0 0.042487 1.010021 -1.423584 16 1 0 0.078659 -1.015527 -1.423599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4197773 3.8900855 2.4513192 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 142.5070891589 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=883512. SCF Done: E(RAM1) = 0.115036018554 A.U. after 12 cycles Convg = 0.9222D-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 -0.000355217 -0.000237191 -0.001242478 2 6 -0.001084632 0.000400710 0.003845080 3 6 -0.000468226 -0.000514082 0.004409091 4 6 -0.001054778 -0.000759057 -0.001398792 5 1 -0.000079132 -0.000085084 -0.000426732 6 1 -0.000103283 -0.000071571 -0.000429514 7 1 0.000130719 0.000316763 -0.000139403 8 1 0.000263299 -0.000110376 0.000112691 9 6 -0.001169608 -0.000010439 0.008442356 10 1 0.000381292 0.000510621 0.000653116 11 1 -0.000245207 0.000189737 -0.000643894 12 6 -0.000589775 -0.000284115 0.009740335 13 1 0.000574089 -0.000335764 0.000455910 14 1 -0.000200566 -0.000416392 -0.000871111 15 1 0.001829632 0.002437410 -0.011154308 16 1 0.002171394 -0.001031170 -0.011352349 ------------------------------------------------------------------- Cartesian Forces: Max 0.011352349 RMS 0.003166607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009040908 RMS 0.001621361 Search for a saddle point. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22426 0.00733 0.01160 0.01248 0.01756 Eigenvalues --- 0.02131 0.02436 0.02719 0.02783 0.03314 Eigenvalues --- 0.03549 0.04749 0.05227 0.06297 0.06812 Eigenvalues --- 0.07540 0.08078 0.09650 0.10097 0.10302 Eigenvalues --- 0.10961 0.11558 0.11746 0.14068 0.14923 Eigenvalues --- 0.18484 0.18938 0.21046 0.36409 0.38115 Eigenvalues --- 0.39455 0.39850 0.40558 0.41290 0.41633 Eigenvalues --- 0.41977 0.42107 0.46739 0.55227 0.69999 Eigenvalues --- 0.72768 0.85486 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.48064 0.45135 -0.22466 0.20504 -0.19637 R2 R13 D24 D22 A24 1 0.18435 0.17690 0.17570 -0.17317 -0.16949 RFO step: Lambda0=3.596223145D-05 Lambda=-5.33599591D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.03026944 RMS(Int)= 0.00113977 Iteration 2 RMS(Cart)= 0.00114971 RMS(Int)= 0.00035989 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00035989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60784 0.00074 0.00000 -0.00090 -0.00115 2.60669 R2 2.64257 0.00035 0.00000 -0.00221 -0.00233 2.64023 R3 2.08169 0.00011 0.00000 0.00061 0.00061 2.08230 R4 2.07506 0.00020 0.00000 0.00057 0.00057 2.07562 R5 2.07237 0.00140 0.00000 -0.00043 -0.00055 2.07182 R6 2.60570 0.00177 0.00000 0.00580 0.00592 2.61162 R7 2.07453 0.00023 0.00000 0.00106 0.00106 2.07559 R8 2.07057 0.00188 0.00000 0.00634 0.00654 2.07711 R9 2.08182 0.00009 0.00000 0.00043 0.00043 2.08226 R10 2.07907 0.00057 0.00000 0.00050 0.00050 2.07957 R11 2.07890 -0.00005 0.00000 -0.00119 -0.00119 2.07771 R12 2.61438 0.00186 0.00000 0.00091 0.00104 2.61543 R13 4.16399 0.00879 0.00000 0.19685 0.19690 4.36090 R14 2.07964 0.00058 0.00000 -0.00061 -0.00061 2.07903 R15 2.07924 -0.00002 0.00000 -0.00113 -0.00113 2.07811 R16 4.14975 0.00904 0.00000 0.20047 0.20045 4.35020 A1 2.11856 0.00036 0.00000 -0.00904 -0.01025 2.10831 A2 2.08717 -0.00009 0.00000 0.00319 0.00368 2.09085 A3 2.06717 -0.00030 0.00000 0.00308 0.00358 2.07075 A4 2.09603 0.00021 0.00000 0.00289 0.00282 2.09884 A5 2.13338 -0.00039 0.00000 -0.02476 -0.02620 2.10718 A6 2.01242 -0.00020 0.00000 0.00549 0.00529 2.01771 A7 2.09910 0.00024 0.00000 -0.00406 -0.00454 2.09456 A8 2.12824 -0.00037 0.00000 -0.00874 -0.00987 2.11837 A9 2.01670 -0.00025 0.00000 -0.00494 -0.00542 2.01127 A10 2.11747 0.00032 0.00000 -0.00350 -0.00433 2.11315 A11 2.06777 -0.00035 0.00000 0.00025 0.00056 2.06833 A12 2.08787 -0.00001 0.00000 0.00048 0.00080 2.08866 A13 2.00908 -0.00022 0.00000 0.00403 0.00405 2.01312 A14 2.09118 0.00029 0.00000 -0.00416 -0.00398 2.08720 A15 1.27398 0.00052 0.00000 0.00176 0.00173 1.27571 A16 2.08892 -0.00002 0.00000 0.00252 0.00229 2.09122 A17 2.10314 -0.00053 0.00000 -0.00953 -0.00970 2.09344 A18 1.71222 0.00005 0.00000 0.00160 0.00192 1.71414 A19 2.08722 0.00032 0.00000 0.00559 0.00581 2.09303 A20 2.08728 0.00017 0.00000 0.00684 0.00628 2.09356 A21 1.72246 -0.00017 0.00000 -0.01346 -0.01329 1.70917 A22 2.00743 -0.00030 0.00000 0.00050 0.00040 2.00783 A23 1.27349 0.00069 0.00000 0.00471 0.00469 1.27818 A24 2.10612 -0.00074 0.00000 -0.01481 -0.01481 2.09131 A25 1.22309 -0.00034 0.00000 -0.07030 -0.06986 1.15322 A26 1.22203 -0.00022 0.00000 -0.06436 -0.06498 1.15705 D1 2.98802 -0.00015 0.00000 -0.02697 -0.02715 2.96086 D2 -0.47299 -0.00161 0.00000 -0.08739 -0.08720 -0.56019 D3 0.00244 0.00014 0.00000 -0.00635 -0.00647 -0.00403 D4 2.82462 -0.00132 0.00000 -0.06677 -0.06651 2.75810 D5 0.00273 -0.00007 0.00000 -0.00033 -0.00022 0.00250 D6 -2.98620 0.00023 0.00000 0.02049 0.02056 -2.96563 D7 2.99004 -0.00034 0.00000 -0.02069 -0.02065 2.96939 D8 0.00112 -0.00004 0.00000 0.00013 0.00014 0.00126 D9 1.68596 0.00151 0.00000 0.05927 0.05863 1.74459 D10 -1.76087 0.00019 0.00000 0.00142 0.00116 -1.75972 D11 -2.98404 0.00004 0.00000 0.02114 0.02117 -2.96287 D12 0.00316 -0.00029 0.00000 0.00006 0.00012 0.00327 D13 0.46774 0.00159 0.00000 0.09044 0.09039 0.55813 D14 -2.82825 0.00126 0.00000 0.06936 0.06934 -2.75891 D15 -1.68189 -0.00137 0.00000 -0.05317 -0.05310 -1.73499 D16 1.75622 0.00003 0.00000 0.01289 0.01283 1.76905 D17 0.00473 -0.00013 0.00000 -0.01623 -0.01629 -0.01156 D18 2.65504 0.00021 0.00000 0.01320 0.01324 2.66827 D19 -1.30925 -0.00083 0.00000 -0.01433 -0.01435 -1.32360 D20 -2.66281 -0.00020 0.00000 -0.02295 -0.02298 -2.68579 D21 -0.01250 0.00014 0.00000 0.00648 0.00655 -0.00595 D22 2.30640 -0.00090 0.00000 -0.02105 -0.02104 2.28536 D23 1.31363 0.00050 0.00000 -0.01328 -0.01322 1.30041 D24 -2.31925 0.00084 0.00000 0.01614 0.01631 -2.30294 D25 -0.00034 -0.00021 0.00000 -0.01139 -0.01128 -0.01162 D26 -2.16636 -0.00032 0.00000 0.00219 0.00203 -2.16433 D27 -0.25407 -0.00025 0.00000 0.00890 0.00874 -0.24533 D28 2.04350 -0.00062 0.00000 0.00698 0.00672 2.05021 D29 -2.03147 0.00043 0.00000 -0.01082 -0.01036 -2.04184 D30 2.18528 0.00004 0.00000 -0.02028 -0.01998 2.16529 D31 0.27551 -0.00005 0.00000 -0.02504 -0.02456 0.25095 Item Value Threshold Converged? Maximum Force 0.009041 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.154327 0.001800 NO RMS Displacement 0.030616 0.001200 NO Predicted change in Energy=-2.897968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234653 0.502248 -0.393937 2 6 0 0.105293 0.227815 -0.215115 3 6 0 -0.833130 2.883508 -0.240310 4 6 0 -1.699781 1.819658 -0.404893 5 1 0 -1.970385 -0.317462 -0.362794 6 1 0 -2.787594 1.993509 -0.380765 7 1 0 -1.229502 3.895745 -0.083313 8 1 0 0.440244 -0.803184 -0.038272 9 6 0 -0.023219 2.422727 1.659151 10 1 0 0.686342 3.257641 1.556909 11 1 0 -0.966162 2.666277 2.169435 12 6 0 0.449194 1.121871 1.670176 13 1 0 1.527246 0.928617 1.566028 14 1 0 -0.115979 0.336907 2.193361 15 1 0 0.204622 2.837073 -0.599571 16 1 0 0.872729 0.918761 -0.583417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379401 0.000000 3 C 2.419756 2.816731 0.000000 4 C 1.397151 2.414181 1.382008 0.000000 5 H 1.101906 2.151180 3.399200 2.154596 0.000000 6 H 2.153058 3.393216 2.152152 1.101883 2.451274 7 H 3.407687 3.905478 1.098355 2.152838 4.286973 8 H 2.153121 1.098373 3.905636 3.404911 2.480398 9 C 3.061206 2.889122 2.115710 2.726688 3.922799 10 H 3.884355 3.557743 2.383016 3.407351 4.850239 11 H 3.365410 3.574940 2.423171 2.807512 4.040216 12 C 2.734929 2.114693 2.897874 3.067721 3.472609 13 H 3.413406 2.384438 3.557503 3.884866 4.184076 14 H 2.823629 2.421078 3.594751 3.384953 3.225050 15 H 2.750492 2.639299 1.099160 2.167898 3.838986 16 H 2.156489 1.096362 2.624482 2.731537 3.108089 6 7 8 9 10 6 H 0.000000 7 H 2.476819 0.000000 8 H 4.284593 4.986984 0.000000 9 C 3.462262 2.580908 3.674581 0.000000 10 H 4.173828 2.601531 4.369836 1.100460 0.000000 11 H 3.205269 2.579886 4.346160 1.099476 1.858943 12 C 3.929747 3.686071 2.573852 1.384023 2.151878 13 H 4.851994 4.373081 2.598939 2.155221 2.476198 14 H 4.063002 4.369040 2.566978 2.155140 3.095073 15 H 3.116542 1.855808 3.690805 2.307687 2.249297 16 H 3.820225 3.678576 1.857234 2.844952 3.175862 11 12 13 14 15 11 H 0.000000 12 C 2.153528 0.000000 13 H 3.098491 1.100177 0.000000 14 H 2.479788 1.099687 1.855763 0.000000 15 H 3.011196 2.855431 3.175116 3.762192 0.000000 16 H 3.743465 2.302025 2.246910 3.004429 2.031391 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 -1.259288 -0.720259 0.276773 2 6 0 -0.356673 -1.412315 -0.503671 3 6 0 -0.404116 1.404016 -0.505118 4 6 0 -1.281405 0.676717 0.276769 5 1 0 -1.856694 -1.258018 1.030508 6 1 0 -1.895335 1.192950 1.032241 7 1 0 -0.319073 2.490690 -0.369864 8 1 0 -0.229052 -2.495481 -0.373714 9 6 0 1.444956 0.714197 0.257319 10 1 0 1.975274 1.274504 -0.527430 11 1 0 1.304673 1.251611 1.206190 12 6 0 1.475018 -0.669468 0.248004 13 1 0 2.018001 -1.201245 -0.547466 14 1 0 1.364306 -1.227401 1.189156 15 1 0 -0.049884 1.023127 -1.473413 16 1 0 -0.023163 -1.008077 -1.466672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4216771 3.8306497 2.4425753 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 142.2444387975 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=883512. SCF Done: E(RAM1) = 0.112274290289 A.U. after 13 cycles Convg = 0.8138D-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 -0.001704094 -0.001007297 0.001004148 2 6 0.000365201 -0.001898533 0.002038775 3 6 -0.001338378 -0.001009234 0.001591855 4 6 -0.000399758 0.002199879 0.000538535 5 1 -0.000018462 0.000241403 -0.000329951 6 1 0.000117162 0.000018647 -0.000363705 7 1 0.000219961 0.000159914 -0.000055196 8 1 0.000299500 0.000055472 -0.000337114 9 6 0.001016452 -0.001629008 0.003396761 10 1 -0.000278243 0.000447124 0.000062370 11 1 -0.000467054 0.000225353 -0.001133120 12 6 -0.001238145 0.001324203 0.002769766 13 1 0.000309604 0.000032437 0.000193955 14 1 -0.000497594 -0.000272703 -0.001220117 15 1 0.000220737 0.001402956 -0.003777240 16 1 0.003393112 -0.000290613 -0.004379723 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379723 RMS 0.001451135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002654250 RMS 0.000971874 Search for a saddle point. Step number 12 out of a maximum of 83 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 --- -0.22383 0.00734 0.01155 0.01213 0.01803 Eigenvalues --- 0.02078 0.02171 0.02709 0.03105 0.03312 Eigenvalues --- 0.03560 0.04660 0.05173 0.06290 0.06799 Eigenvalues --- 0.07518 0.08150 0.09560 0.10107 0.10267 Eigenvalues --- 0.10857 0.11522 0.11702 0.14127 0.14843 Eigenvalues --- 0.18411 0.18880 0.21039 0.36383 0.38041 Eigenvalues --- 0.39454 0.39850 0.40560 0.41281 0.41626 Eigenvalues --- 0.41978 0.42089 0.46648 0.55202 0.69934 Eigenvalues --- 0.72786 0.85472 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.47949 0.44857 -0.22664 0.20543 -0.19660 R2 D24 D22 A24 R13 1 0.18632 0.17598 -0.17288 -0.16718 0.16696 RFO step: Lambda0=3.613873883D-06 Lambda=-2.00785857D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05388117 RMS(Int)= 0.00193560 Iteration 2 RMS(Cart)= 0.00265917 RMS(Int)= 0.00078981 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00078979 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00078979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60669 0.00265 0.00000 0.01037 0.01096 2.61766 R2 2.64023 0.00207 0.00000 0.00561 0.00575 2.64598 R3 2.08230 -0.00018 0.00000 -0.00066 -0.00066 2.08164 R4 2.07562 -0.00002 0.00000 0.00198 0.00198 2.07760 R5 2.07182 0.00252 0.00000 0.02153 0.02151 2.09333 R6 2.61162 -0.00064 0.00000 -0.01200 -0.01246 2.59916 R7 2.07559 0.00006 0.00000 0.00144 0.00144 2.07703 R8 2.07711 0.00112 0.00000 -0.00124 -0.00128 2.07583 R9 2.08226 -0.00012 0.00000 -0.00042 -0.00042 2.08184 R10 2.07957 0.00015 0.00000 -0.00041 -0.00041 2.07915 R11 2.07771 -0.00008 0.00000 0.00163 0.00163 2.07934 R12 2.61543 -0.00006 0.00000 -0.01007 -0.01019 2.60524 R13 4.36090 0.00198 0.00000 0.14368 0.14264 4.50353 R14 2.07903 0.00028 0.00000 0.00170 0.00170 2.08074 R15 2.07811 -0.00013 0.00000 0.00027 0.00027 2.07838 R16 4.35020 0.00249 0.00000 0.16538 0.16635 4.51654 A1 2.10831 0.00069 0.00000 0.02629 0.02823 2.13654 A2 2.09085 -0.00010 0.00000 -0.00970 -0.01081 2.08004 A3 2.07075 -0.00062 0.00000 -0.01591 -0.01669 2.05406 A4 2.09884 0.00034 0.00000 -0.01659 -0.01774 2.08111 A5 2.10718 0.00075 0.00000 0.05405 0.05543 2.16261 A6 2.01771 -0.00099 0.00000 -0.04679 -0.04702 1.97069 A7 2.09456 0.00012 0.00000 0.00567 0.00557 2.10013 A8 2.11837 0.00081 0.00000 -0.00057 -0.00066 2.11771 A9 2.01127 -0.00090 0.00000 -0.01509 -0.01540 1.99587 A10 2.11315 0.00051 0.00000 0.00439 0.00523 2.11838 A11 2.06833 -0.00032 0.00000 -0.00494 -0.00545 2.06288 A12 2.08866 -0.00023 0.00000 0.00033 0.00006 2.08872 A13 2.01312 -0.00034 0.00000 -0.00595 -0.00665 2.00647 A14 2.08720 0.00052 0.00000 0.01700 0.01642 2.10362 A15 1.27571 0.00033 0.00000 -0.00684 -0.00702 1.26869 A16 2.09122 0.00004 0.00000 0.01197 0.01166 2.10287 A17 2.09344 -0.00154 0.00000 -0.04856 -0.04808 2.04536 A18 1.71414 0.00086 0.00000 0.00787 0.00756 1.72170 A19 2.09303 0.00035 0.00000 -0.00970 -0.00992 2.08311 A20 2.09356 -0.00039 0.00000 0.00168 0.00205 2.09562 A21 1.70917 0.00141 0.00000 0.04939 0.05111 1.76028 A22 2.00783 0.00014 0.00000 0.01250 0.01215 2.01998 A23 1.27818 -0.00039 0.00000 -0.02600 -0.02610 1.25209 A24 2.09131 -0.00117 0.00000 -0.04229 -0.04349 2.04782 A25 1.15322 -0.00207 0.00000 -0.06513 -0.06615 1.08707 A26 1.15705 -0.00247 0.00000 -0.07427 -0.07378 1.08327 D1 2.96086 -0.00073 0.00000 -0.00242 -0.00125 2.95961 D2 -0.56019 -0.00061 0.00000 -0.04105 -0.03990 -0.60008 D3 -0.00403 -0.00049 0.00000 -0.00523 -0.00439 -0.00842 D4 2.75810 -0.00037 0.00000 -0.04387 -0.04303 2.71507 D5 0.00250 -0.00008 0.00000 -0.00851 -0.00764 -0.00514 D6 -2.96563 0.00021 0.00000 -0.00706 -0.00658 -2.97221 D7 2.96939 -0.00027 0.00000 -0.00517 -0.00406 2.96534 D8 0.00126 0.00003 0.00000 -0.00372 -0.00299 -0.00173 D9 1.74459 -0.00209 0.00000 -0.03867 -0.03613 1.70846 D10 -1.75972 -0.00173 0.00000 -0.07059 -0.06824 -1.82796 D11 -2.96287 0.00072 0.00000 0.01203 0.01210 -2.95078 D12 0.00327 0.00041 0.00000 0.01005 0.01049 0.01376 D13 0.55813 0.00084 0.00000 0.04612 0.04656 0.60469 D14 -2.75891 0.00053 0.00000 0.04414 0.04496 -2.71396 D15 -1.73499 0.00118 0.00000 -0.00026 0.00021 -1.73478 D16 1.76905 0.00111 0.00000 0.02822 0.02868 1.79773 D17 -0.01156 0.00013 0.00000 0.04226 0.04243 0.03088 D18 2.66827 0.00039 0.00000 0.05643 0.05611 2.72439 D19 -1.32360 -0.00020 0.00000 0.04460 0.04482 -1.27878 D20 -2.68579 -0.00031 0.00000 -0.01138 -0.01141 -2.69720 D21 -0.00595 -0.00004 0.00000 0.00279 0.00227 -0.00368 D22 2.28536 -0.00063 0.00000 -0.00904 -0.00902 2.27634 D23 1.30041 0.00098 0.00000 0.03871 0.03853 1.33894 D24 -2.30294 0.00125 0.00000 0.05287 0.05221 -2.25073 D25 -0.01162 0.00065 0.00000 0.04104 0.04092 0.02929 D26 -2.16433 0.00021 0.00000 -0.00570 -0.00576 -2.17009 D27 -0.24533 0.00015 0.00000 -0.01048 -0.01038 -0.25571 D28 2.05021 -0.00011 0.00000 -0.02137 -0.02091 2.02930 D29 -2.04184 0.00034 0.00000 0.01975 0.01833 -2.02350 D30 2.16529 0.00035 0.00000 0.04289 0.04299 2.20828 D31 0.25095 0.00025 0.00000 0.03659 0.03517 0.28612 Item Value Threshold Converged? Maximum Force 0.002654 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.164490 0.001800 NO RMS Displacement 0.055216 0.001200 NO Predicted change in Energy=-1.122456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200755 0.514750 -0.358361 2 6 0 0.145677 0.215223 -0.231114 3 6 0 -0.828264 2.903008 -0.235577 4 6 0 -1.679727 1.830464 -0.363742 5 1 0 -1.940396 -0.298974 -0.293488 6 1 0 -2.768431 1.988288 -0.304804 7 1 0 -1.228593 3.911835 -0.062173 8 1 0 0.450058 -0.827255 -0.059887 9 6 0 -0.041530 2.422331 1.662082 10 1 0 0.666342 3.258537 1.561063 11 1 0 -1.000532 2.680395 2.135862 12 6 0 0.408788 1.119323 1.658956 13 1 0 1.489403 0.921898 1.583656 14 1 0 -0.189147 0.328474 2.135047 15 1 0 0.182599 2.884429 -0.665088 16 1 0 0.959773 0.838985 -0.649760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385204 0.000000 3 C 2.420249 2.858807 0.000000 4 C 1.400194 2.441044 1.375416 0.000000 5 H 1.101555 2.149416 3.390115 2.146482 0.000000 6 H 2.152159 3.411923 2.146102 1.101661 2.432557 7 H 3.410086 3.947417 1.099119 2.150947 4.276807 8 H 2.148313 1.099421 3.947131 3.419325 2.459252 9 C 3.010790 2.913857 2.109765 2.671695 3.851681 10 H 3.833876 3.569980 2.363930 3.353850 4.784384 11 H 3.309268 3.604642 2.388087 2.726116 3.957489 12 C 2.650605 2.111632 2.881161 2.993146 3.367828 13 H 3.342775 2.366089 3.550491 3.828999 4.096061 14 H 2.697246 2.392415 3.557606 3.274408 3.059142 15 H 2.761001 2.704508 1.098484 2.160998 3.844379 16 H 2.204070 1.107744 2.762032 2.834043 3.135739 6 7 8 9 10 6 H 0.000000 7 H 2.475885 0.000000 8 H 4.283216 5.027608 0.000000 9 C 3.390135 2.569201 3.710343 0.000000 10 H 4.110068 2.579239 4.400904 1.100240 0.000000 11 H 3.092140 2.529786 4.385103 1.100340 1.855562 12 C 3.834863 3.666255 2.597169 1.378632 2.156886 13 H 4.778348 4.363024 2.615531 2.145043 2.477463 14 H 3.919255 4.329977 2.561646 2.151679 3.105896 15 H 3.105068 1.846762 3.770199 2.383167 2.308617 16 H 3.916554 3.817933 1.839596 2.975602 3.290604 11 12 13 14 15 11 H 0.000000 12 C 2.156517 0.000000 13 H 3.097905 1.101079 0.000000 14 H 2.487946 1.099832 1.863790 0.000000 15 H 3.047417 2.927105 3.258238 3.809443 0.000000 16 H 3.872116 2.390052 2.296852 3.055453 2.188168 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 -1.323642 -0.484574 0.295413 2 6 0 -0.617548 -1.355774 -0.517747 3 6 0 -0.143982 1.463530 -0.523669 4 6 0 -1.095433 0.896894 0.292072 5 1 0 -1.972660 -0.894252 1.085581 6 1 0 -1.574952 1.505551 1.075179 7 1 0 0.147958 2.514562 -0.388886 8 1 0 -0.711930 -2.438844 -0.354113 9 6 0 1.538154 0.449556 0.246646 10 1 0 2.151096 0.897746 -0.549568 11 1 0 1.479991 1.037842 1.174701 12 6 0 1.292871 -0.906995 0.261923 13 1 0 1.740938 -1.545290 -0.515375 14 1 0 1.040150 -1.410711 1.206396 15 1 0 0.064482 1.060173 -1.523926 16 1 0 -0.267590 -1.102606 -1.537812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3059699 3.9563471 2.4844878 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 142.3829809785 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=883512. SCF Done: E(RAM1) = 0.112554049153 A.U. after 15 cycles Convg = 0.3691D-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 0.002995611 0.001929017 -0.003813211 2 6 -0.002397273 0.003628972 -0.001763045 3 6 0.002804123 0.005009675 -0.000135251 4 6 -0.002215736 -0.008815738 -0.002116343 5 1 0.000001425 -0.000747211 0.000175409 6 1 -0.000364520 -0.000228884 0.000267442 7 1 -0.000491758 0.000117379 -0.000057829 8 1 -0.000332086 -0.000396821 0.001206946 9 6 -0.002313301 0.005855929 -0.001531809 10 1 0.001103955 -0.000385071 0.001565128 11 1 0.000510125 -0.000626472 0.000796255 12 6 0.005150230 -0.004107878 0.002316919 13 1 -0.000023973 -0.000791904 0.000997322 14 1 0.000544729 0.000069999 0.000601532 15 1 0.002026098 -0.000766705 -0.000053924 16 1 -0.006997650 0.000255714 0.001544458 ------------------------------------------------------------------- Cartesian Forces: Max 0.008815738 RMS 0.002607814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007995649 RMS 0.002367772 Search for a saddle point. Step number 13 out of a maximum of 83 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 --- -0.22133 0.00643 0.01064 0.01174 0.01449 Eigenvalues --- 0.02089 0.02287 0.02704 0.03299 0.03420 Eigenvalues --- 0.03791 0.04945 0.06018 0.06270 0.06792 Eigenvalues --- 0.07547 0.08698 0.09668 0.10197 0.10314 Eigenvalues --- 0.10830 0.11559 0.11713 0.14380 0.15062 Eigenvalues --- 0.18378 0.18896 0.21126 0.36456 0.38076 Eigenvalues --- 0.39453 0.39854 0.40601 0.41285 0.41626 Eigenvalues --- 0.41976 0.42087 0.46647 0.55549 0.70391 Eigenvalues --- 0.72845 0.85515 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 R13 1 0.44860 0.42942 -0.23192 0.22333 0.20456 D20 R16 D24 R2 D22 1 -0.20211 0.19679 0.19153 0.19005 -0.17758 RFO step: Lambda0=1.803992254D-04 Lambda=-2.26531126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03793450 RMS(Int)= 0.00105346 Iteration 2 RMS(Cart)= 0.00112923 RMS(Int)= 0.00040488 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00040488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61766 -0.00500 0.00000 -0.00702 -0.00698 2.61068 R2 2.64598 -0.00386 0.00000 -0.01047 -0.01038 2.63561 R3 2.08164 0.00056 0.00000 0.00135 0.00135 2.08299 R4 2.07760 0.00047 0.00000 -0.00028 -0.00028 2.07732 R5 2.09333 -0.00349 0.00000 -0.01794 -0.01828 2.07506 R6 2.59916 0.00742 0.00000 0.01878 0.01883 2.61799 R7 2.07703 0.00028 0.00000 -0.00032 -0.00032 2.07672 R8 2.07583 0.00093 0.00000 0.00614 0.00643 2.08226 R9 2.08184 0.00034 0.00000 0.00056 0.00056 2.08240 R10 2.07915 0.00027 0.00000 0.00068 0.00068 2.07984 R11 2.07934 -0.00025 0.00000 -0.00201 -0.00201 2.07733 R12 2.60524 0.00365 0.00000 0.01255 0.01246 2.61769 R13 4.50353 0.00249 0.00000 0.02800 0.02741 4.53094 R14 2.08074 0.00005 0.00000 -0.00112 -0.00112 2.07962 R15 2.07838 -0.00009 0.00000 -0.00083 -0.00083 2.07755 R16 4.51654 0.00060 0.00000 0.00659 0.00716 4.52370 A1 2.13654 -0.00085 0.00000 -0.02525 -0.02546 2.11107 A2 2.08004 -0.00012 0.00000 0.00681 0.00673 2.08677 A3 2.05406 0.00102 0.00000 0.01619 0.01638 2.07044 A4 2.08111 -0.00023 0.00000 0.00903 0.00885 2.08996 A5 2.16261 -0.00310 0.00000 -0.05777 -0.05835 2.10426 A6 1.97069 0.00256 0.00000 0.03575 0.03590 2.00659 A7 2.10013 0.00018 0.00000 -0.01150 -0.01139 2.08874 A8 2.11771 -0.00295 0.00000 -0.00881 -0.00959 2.10812 A9 1.99587 0.00224 0.00000 0.00799 0.00791 2.00378 A10 2.11838 -0.00007 0.00000 -0.00519 -0.00536 2.11302 A11 2.06288 -0.00008 0.00000 0.00523 0.00524 2.06812 A12 2.08872 0.00026 0.00000 -0.00095 -0.00076 2.08797 A13 2.00647 0.00059 0.00000 0.01050 0.01028 2.01675 A14 2.10362 -0.00017 0.00000 -0.01483 -0.01482 2.08880 A15 1.26869 0.00021 0.00000 0.00518 0.00526 1.27395 A16 2.10287 -0.00079 0.00000 -0.00671 -0.00700 2.09588 A17 2.04536 0.00204 0.00000 0.01838 0.01851 2.06387 A18 1.72170 -0.00107 0.00000 0.00167 0.00162 1.72332 A19 2.08311 0.00019 0.00000 0.00027 0.00080 2.08390 A20 2.09562 0.00083 0.00000 0.00279 0.00239 2.09801 A21 1.76028 -0.00361 0.00000 -0.04267 -0.04183 1.71845 A22 2.01998 -0.00090 0.00000 -0.00313 -0.00331 2.01667 A23 1.25209 0.00288 0.00000 0.03438 0.03420 1.28629 A24 2.04782 0.00090 0.00000 0.01568 0.01504 2.06286 A25 1.08707 0.00656 0.00000 -0.00105 -0.00093 1.08614 A26 1.08327 0.00800 0.00000 0.00582 0.00453 1.08780 D1 2.95961 0.00157 0.00000 -0.01806 -0.01766 2.94195 D2 -0.60008 -0.00006 0.00000 -0.04681 -0.04566 -0.64574 D3 -0.00842 0.00108 0.00000 -0.00433 -0.00407 -0.01249 D4 2.71507 -0.00056 0.00000 -0.03308 -0.03208 2.68300 D5 -0.00514 0.00011 0.00000 0.01026 0.01103 0.00590 D6 -2.97221 -0.00063 0.00000 0.01630 0.01674 -2.95547 D7 2.96534 0.00050 0.00000 -0.00408 -0.00329 2.96205 D8 -0.00173 -0.00025 0.00000 0.00195 0.00242 0.00068 D9 1.70846 0.00648 0.00000 0.06850 0.06922 1.77767 D10 -1.82796 0.00445 0.00000 0.03735 0.03804 -1.78991 D11 -2.95078 -0.00190 0.00000 0.00420 0.00422 -2.94656 D12 0.01376 -0.00118 0.00000 -0.00132 -0.00097 0.01279 D13 0.60469 -0.00090 0.00000 0.03741 0.03760 0.64229 D14 -2.71396 -0.00018 0.00000 0.03188 0.03241 -2.68155 D15 -1.73478 -0.00380 0.00000 -0.04332 -0.04340 -1.77818 D16 1.79773 -0.00249 0.00000 -0.00790 -0.00751 1.79022 D17 0.03088 -0.00055 0.00000 -0.01587 -0.01577 0.01510 D18 2.72439 -0.00048 0.00000 -0.01683 -0.01692 2.70747 D19 -1.27878 -0.00195 0.00000 -0.03271 -0.03258 -1.31136 D20 -2.69720 0.00036 0.00000 0.01270 0.01267 -2.68453 D21 -0.00368 0.00043 0.00000 0.01174 0.01152 0.00784 D22 2.27634 -0.00105 0.00000 -0.00414 -0.00414 2.27219 D23 1.33894 -0.00091 0.00000 -0.00889 -0.00886 1.33009 D24 -2.25073 -0.00084 0.00000 -0.00985 -0.01000 -2.26073 D25 0.02929 -0.00232 0.00000 -0.02573 -0.02566 0.00363 D26 -2.17009 -0.00130 0.00000 -0.01386 -0.01406 -2.18415 D27 -0.25571 -0.00085 0.00000 -0.00240 -0.00255 -0.25826 D28 2.02930 -0.00142 0.00000 0.00213 0.00186 2.03116 D29 -2.02350 0.00054 0.00000 -0.02637 -0.02637 -2.04988 D30 2.20828 -0.00077 0.00000 -0.03979 -0.03912 2.16917 D31 0.28612 -0.00084 0.00000 -0.04845 -0.04855 0.23757 Item Value Threshold Converged? Maximum Force 0.007996 0.000450 NO RMS Force 0.002368 0.000300 NO Maximum Displacement 0.138764 0.001800 NO RMS Displacement 0.038272 0.001200 NO Predicted change in Energy=-1.079094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221449 0.505329 -0.391177 2 6 0 0.121330 0.231715 -0.216100 3 6 0 -0.825825 2.888084 -0.234276 4 6 0 -1.691210 1.818526 -0.396879 5 1 0 -1.953897 -0.317401 -0.350720 6 1 0 -2.779477 1.987734 -0.360032 7 1 0 -1.231356 3.894129 -0.057889 8 1 0 0.447332 -0.800815 -0.026362 9 6 0 -0.024465 2.425456 1.674909 10 1 0 0.693078 3.252839 1.565852 11 1 0 -0.971867 2.681643 2.170088 12 6 0 0.432685 1.117875 1.684527 13 1 0 1.512128 0.922330 1.597125 14 1 0 -0.153100 0.330743 2.180456 15 1 0 0.185015 2.867336 -0.672363 16 1 0 0.886343 0.886188 -0.654486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381511 0.000000 3 C 2.420466 2.820236 0.000000 4 C 1.394703 2.415772 1.385383 0.000000 5 H 1.102271 2.150865 3.400183 2.152515 0.000000 6 H 2.150801 3.393965 2.154809 1.101959 2.448534 7 H 3.405164 3.907437 1.098951 2.152790 4.283083 8 H 2.150334 1.099271 3.907957 3.401705 2.470790 9 C 3.064044 2.899943 2.121600 2.727399 3.917798 10 H 3.878684 3.553793 2.383395 3.405055 4.840077 11 H 3.370269 3.590421 2.417625 2.802097 4.038951 12 C 2.723953 2.120048 2.898153 3.055175 3.449351 13 H 3.405831 2.387270 3.561494 3.878221 4.164657 14 H 2.790188 2.414250 3.580989 3.349916 3.173297 15 H 2.763383 2.675580 1.101884 2.167052 3.849799 16 H 2.158048 1.098072 2.667524 2.753070 3.099655 6 7 8 9 10 6 H 0.000000 7 H 2.474330 0.000000 8 H 4.277808 4.986129 0.000000 9 C 3.452923 2.572193 3.677735 0.000000 10 H 4.167512 2.598314 4.362069 1.100602 0.000000 11 H 3.185981 2.549773 4.355001 1.099275 1.861023 12 C 3.905747 3.675953 2.570744 1.385224 2.154057 13 H 4.835641 4.370053 2.595906 2.150943 2.470444 14 H 4.012176 4.344024 2.551664 2.158690 3.103610 15 H 3.107968 1.854182 3.733826 2.397671 2.327305 16 H 3.839055 3.726699 1.852903 2.936834 3.250891 11 12 13 14 15 11 H 0.000000 12 C 2.157292 0.000000 13 H 3.097370 1.100488 0.000000 14 H 2.489421 1.099393 1.860977 0.000000 15 H 3.074474 2.945655 3.270299 3.832388 0.000000 16 H 3.828162 2.393839 2.337235 3.070156 2.101696 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 -1.275446 -0.676532 0.284574 2 6 0 -0.408543 -1.401441 -0.510133 3 6 0 -0.356533 1.418313 -0.506554 4 6 0 -1.248115 0.717894 0.289549 5 1 0 -1.873548 -1.195764 1.051173 6 1 0 -1.825618 1.252281 1.061063 7 1 0 -0.223624 2.498500 -0.354161 8 1 0 -0.313240 -2.486813 -0.364255 9 6 0 1.478467 0.666205 0.247299 10 1 0 2.016048 1.196429 -0.553447 11 1 0 1.357742 1.223622 1.187042 12 6 0 1.447993 -0.718674 0.252565 13 1 0 1.975139 -1.273629 -0.538142 14 1 0 1.295760 -1.265016 1.194373 15 1 0 -0.098566 1.058572 -1.515608 16 1 0 -0.137040 -1.042768 -1.511833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3915728 3.8288161 2.4453547 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 142.0980025701 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=883512. SCF Done: E(RAM1) = 0.111855595626 A.U. after 15 cycles Convg = 0.2286D-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 -0.002735277 -0.000338827 0.001256685 2 6 0.001650095 -0.002040916 0.001408733 3 6 -0.000939500 -0.001147168 0.000376332 4 6 0.000288434 0.002122433 0.000829061 5 1 -0.000105608 0.000340115 -0.000030615 6 1 0.000135589 0.000091482 0.000032443 7 1 0.000274583 0.000097767 0.000109177 8 1 0.000384856 0.000162874 0.000036090 9 6 -0.000491704 -0.000554204 -0.003927723 10 1 -0.000260320 0.000066116 0.000787112 11 1 -0.000082769 0.000058333 -0.000515487 12 6 0.000039475 0.000461543 -0.003138755 13 1 -0.000090549 -0.000671190 0.000216259 14 1 0.000022025 0.000189977 -0.000247465 15 1 -0.000215030 -0.000147417 0.001880930 16 1 0.002125698 0.001309083 0.000927225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927723 RMS 0.001158335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004324664 RMS 0.001198021 Search for a saddle point. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22728 0.00687 0.01098 0.01219 0.01619 Eigenvalues --- 0.02121 0.02407 0.02694 0.03292 0.03396 Eigenvalues --- 0.03754 0.04926 0.06052 0.06292 0.06792 Eigenvalues --- 0.07533 0.08766 0.09703 0.10223 0.10666 Eigenvalues --- 0.10868 0.11579 0.11698 0.14599 0.16527 Eigenvalues --- 0.18344 0.18943 0.21178 0.36854 0.38132 Eigenvalues --- 0.39455 0.39867 0.40635 0.41304 0.41623 Eigenvalues --- 0.41988 0.42076 0.46630 0.55843 0.70748 Eigenvalues --- 0.73117 0.85500 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.46191 0.43544 -0.23021 0.21392 -0.20031 R2 D24 A24 D2 D22 1 0.18846 0.17908 -0.16923 0.16797 -0.16655 RFO step: Lambda0=1.135010289D-04 Lambda=-5.13520041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01362734 RMS(Int)= 0.00018006 Iteration 2 RMS(Cart)= 0.00018920 RMS(Int)= 0.00007914 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.00323 0.00000 -0.00089 -0.00087 2.60981 R2 2.63561 0.00089 0.00000 0.00443 0.00443 2.64003 R3 2.08299 -0.00018 0.00000 -0.00064 -0.00064 2.08235 R4 2.07732 -0.00003 0.00000 -0.00036 -0.00036 2.07696 R5 2.07506 0.00246 0.00000 0.00466 0.00470 2.07975 R6 2.61799 -0.00178 0.00000 -0.00415 -0.00418 2.61382 R7 2.07672 0.00001 0.00000 0.00013 0.00013 2.07684 R8 2.08226 0.00049 0.00000 0.00089 0.00085 2.08311 R9 2.08240 -0.00012 0.00000 -0.00020 -0.00020 2.08220 R10 2.07984 -0.00020 0.00000 -0.00002 -0.00002 2.07981 R11 2.07733 -0.00015 0.00000 0.00048 0.00048 2.07780 R12 2.61769 0.00010 0.00000 -0.00378 -0.00378 2.61391 R13 4.53094 -0.00343 0.00000 -0.05318 -0.05316 4.47779 R14 2.07962 0.00001 0.00000 -0.00038 -0.00038 2.07924 R15 2.07755 -0.00026 0.00000 0.00053 0.00053 2.07808 R16 4.52370 -0.00305 0.00000 -0.04960 -0.04962 4.47408 A1 2.11107 -0.00021 0.00000 0.00441 0.00425 2.11532 A2 2.08677 0.00042 0.00000 0.00093 0.00100 2.08777 A3 2.07044 -0.00027 0.00000 -0.00403 -0.00397 2.06647 A4 2.08996 0.00029 0.00000 0.00494 0.00483 2.09479 A5 2.10426 0.00143 0.00000 0.01270 0.01242 2.11668 A6 2.00659 -0.00123 0.00000 -0.00504 -0.00520 2.00139 A7 2.08874 -0.00013 0.00000 0.00304 0.00302 2.09176 A8 2.10812 0.00188 0.00000 0.01451 0.01417 2.12229 A9 2.00378 -0.00135 0.00000 -0.00645 -0.00650 1.99727 A10 2.11302 -0.00026 0.00000 0.00532 0.00512 2.11813 A11 2.06812 0.00016 0.00000 -0.00316 -0.00306 2.06506 A12 2.08797 0.00002 0.00000 -0.00160 -0.00150 2.08646 A13 2.01675 -0.00021 0.00000 -0.00125 -0.00126 2.01549 A14 2.08880 -0.00028 0.00000 -0.00142 -0.00136 2.08745 A15 1.27395 0.00041 0.00000 0.00270 0.00269 1.27663 A16 2.09588 0.00037 0.00000 -0.00107 -0.00116 2.09472 A17 2.06387 -0.00099 0.00000 -0.00042 -0.00040 2.06347 A18 1.72332 0.00067 0.00000 0.00564 0.00566 1.72898 A19 2.08390 0.00058 0.00000 0.01196 0.01199 2.09589 A20 2.09801 -0.00030 0.00000 -0.00105 -0.00111 2.09690 A21 1.71845 0.00054 0.00000 0.00293 0.00292 1.72137 A22 2.01667 -0.00028 0.00000 -0.00683 -0.00686 2.00980 A23 1.28629 -0.00021 0.00000 -0.00882 -0.00877 1.27752 A24 2.06286 -0.00019 0.00000 -0.00150 -0.00150 2.06136 A25 1.08614 -0.00358 0.00000 0.01635 0.01628 1.10242 A26 1.08780 -0.00432 0.00000 0.01845 0.01842 1.10623 D1 2.94195 -0.00093 0.00000 0.00707 0.00701 2.94896 D2 -0.64574 0.00002 0.00000 0.03805 0.03810 -0.60765 D3 -0.01249 -0.00059 0.00000 -0.00065 -0.00072 -0.01321 D4 2.68300 0.00036 0.00000 0.03033 0.03037 2.71337 D5 0.00590 -0.00011 0.00000 -0.00583 -0.00584 0.00006 D6 -2.95547 0.00038 0.00000 -0.00924 -0.00925 -2.96472 D7 2.96205 -0.00037 0.00000 0.00233 0.00230 2.96436 D8 0.00068 0.00012 0.00000 -0.00109 -0.00110 -0.00042 D9 1.77767 -0.00242 0.00000 -0.02608 -0.02611 1.75156 D10 -1.78991 -0.00119 0.00000 0.00566 0.00557 -1.78434 D11 -2.94656 0.00104 0.00000 -0.00424 -0.00420 -2.95076 D12 0.01279 0.00056 0.00000 -0.00094 -0.00090 0.01189 D13 0.64229 0.00036 0.00000 -0.03106 -0.03113 0.61116 D14 -2.68155 -0.00012 0.00000 -0.02775 -0.02783 -2.70938 D15 -1.77818 0.00198 0.00000 0.02891 0.02894 -1.74924 D16 1.79022 0.00108 0.00000 0.00134 0.00140 1.79162 D17 0.01510 -0.00027 0.00000 -0.02346 -0.02347 -0.00837 D18 2.70747 -0.00034 0.00000 -0.01493 -0.01491 2.69256 D19 -1.31136 -0.00032 0.00000 -0.01508 -0.01510 -1.32645 D20 -2.68453 0.00010 0.00000 -0.01359 -0.01361 -2.69814 D21 0.00784 0.00002 0.00000 -0.00506 -0.00506 0.00278 D22 2.27219 0.00004 0.00000 -0.00520 -0.00524 2.26695 D23 1.33009 0.00057 0.00000 -0.01727 -0.01730 1.31279 D24 -2.26073 0.00050 0.00000 -0.00875 -0.00874 -2.26947 D25 0.00363 0.00052 0.00000 -0.00889 -0.00893 -0.00530 D26 -2.18415 0.00063 0.00000 0.00355 0.00348 -2.18067 D27 -0.25826 0.00070 0.00000 0.00341 0.00332 -0.25494 D28 2.03116 0.00109 0.00000 0.00650 0.00634 2.03750 D29 -2.04988 -0.00010 0.00000 0.01431 0.01443 -2.03545 D30 2.16917 -0.00056 0.00000 0.00269 0.00274 2.17191 D31 0.23757 -0.00016 0.00000 0.01440 0.01443 0.25200 Item Value Threshold Converged? Maximum Force 0.004325 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.038244 0.001800 NO RMS Displacement 0.013552 0.001200 NO Predicted change in Energy=-2.035321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221486 0.506320 -0.379472 2 6 0 0.120930 0.225112 -0.217773 3 6 0 -0.826989 2.893959 -0.239069 4 6 0 -1.688965 1.822790 -0.389931 5 1 0 -1.958742 -0.311291 -0.332380 6 1 0 -2.777150 1.991381 -0.351054 7 1 0 -1.231315 3.901919 -0.070616 8 1 0 0.447863 -0.807436 -0.030867 9 6 0 -0.031470 2.420869 1.662217 10 1 0 0.681853 3.253797 1.568949 11 1 0 -0.985570 2.667577 2.149851 12 6 0 0.436033 1.119108 1.675182 13 1 0 1.514244 0.919338 1.584702 14 1 0 -0.145921 0.328259 2.170327 15 1 0 0.194830 2.875701 -0.652225 16 1 0 0.897120 0.884307 -0.635166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381053 0.000000 3 C 2.424079 2.832269 0.000000 4 C 1.397046 2.420317 1.383173 0.000000 5 H 1.101932 2.150791 3.400471 2.151835 0.000000 6 H 2.150885 3.396520 2.151817 1.101854 2.443858 7 H 3.409631 3.920349 1.099018 2.152716 4.283552 8 H 2.152721 1.099079 3.920322 3.407793 2.475646 9 C 3.041403 2.894639 2.114605 2.704866 3.893263 10 H 3.868808 3.560891 2.382230 3.392016 4.826765 11 H 3.335290 3.577097 2.404856 2.767476 3.997773 12 C 2.710071 2.117025 2.899944 3.045567 3.436757 13 H 3.393049 2.381636 3.564638 3.869877 4.153467 14 H 2.773089 2.405176 3.584949 3.342085 3.155771 15 H 2.773862 2.686975 1.102336 2.173961 3.859676 16 H 2.167198 1.100557 2.677339 2.762015 3.110802 6 7 8 9 10 6 H 0.000000 7 H 2.473541 0.000000 8 H 4.282127 4.999925 0.000000 9 C 3.431688 2.576014 3.676717 0.000000 10 H 4.152687 2.601624 4.371245 1.100590 0.000000 11 H 3.149845 2.552345 4.345801 1.099527 1.860484 12 C 3.897569 3.684006 2.573386 1.383224 2.151421 13 H 4.828302 4.378809 2.594028 2.156348 2.478472 14 H 4.005835 4.355566 2.547085 2.156453 3.099296 15 H 3.115348 1.850752 3.743744 2.369542 2.305161 16 H 3.847934 3.735630 1.851758 2.915694 3.243293 11 12 13 14 15 11 H 0.000000 12 C 2.155000 0.000000 13 H 3.102387 1.100288 0.000000 14 H 2.485526 1.099673 1.857008 0.000000 15 H 3.047670 2.925854 3.251470 3.817378 0.000000 16 H 3.805377 2.367581 2.304319 3.044326 2.111670 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 -1.245962 -0.713742 0.285534 2 6 0 -0.365945 -1.418934 -0.511700 3 6 0 -0.398287 1.413150 -0.510667 4 6 0 -1.261817 0.683214 0.285998 5 1 0 -1.828893 -1.244755 1.055255 6 1 0 -1.857359 1.198937 1.056350 7 1 0 -0.303351 2.498108 -0.363377 8 1 0 -0.240664 -2.501422 -0.368521 9 6 0 1.442747 0.707511 0.253676 10 1 0 1.978967 1.260788 -0.532232 11 1 0 1.288935 1.253577 1.195543 12 6 0 1.463621 -0.675553 0.251102 13 1 0 2.007020 -1.217521 -0.537328 14 1 0 1.323997 -1.231695 1.189449 15 1 0 -0.098386 1.060831 -1.511205 16 1 0 -0.076401 -1.050721 -1.507597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3707371 3.8683050 2.4558716 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 142.2100206657 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=883512. SCF Done: E(RAM1) = 0.111679177036 A.U. after 14 cycles Convg = 0.1974D-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 -0.001565523 0.000923675 -0.000184548 2 6 0.001646593 -0.000226940 0.000949231 3 6 0.000670524 -0.000828349 0.000364518 4 6 0.000483292 0.000103354 -0.000332925 5 1 -0.000047261 0.000041607 -0.000017353 6 1 -0.000038254 0.000088168 0.000018021 7 1 -0.000091454 -0.000005631 0.000155032 8 1 -0.000074544 -0.000006739 -0.000109076 9 6 0.000434745 0.000961011 -0.000436238 10 1 -0.000280678 0.000296049 0.000412796 11 1 0.000033658 0.000075615 -0.000080313 12 6 -0.000074757 -0.001440790 -0.001265522 13 1 0.000167138 0.000337300 0.000545281 14 1 -0.000147808 0.000189815 -0.000009920 15 1 -0.001135453 -0.000734209 0.000228910 16 1 0.000019780 0.000226064 -0.000237896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646593 RMS 0.000586501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001462383 RMS 0.000352286 Search for a saddle point. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22631 0.00462 0.01146 0.01428 0.02020 Eigenvalues --- 0.02125 0.02636 0.03014 0.03333 0.03416 Eigenvalues --- 0.03747 0.04847 0.05912 0.06281 0.06884 Eigenvalues --- 0.07780 0.08641 0.09753 0.10342 0.10694 Eigenvalues --- 0.10904 0.11594 0.11711 0.14654 0.16601 Eigenvalues --- 0.18381 0.18979 0.21211 0.36955 0.38202 Eigenvalues --- 0.39455 0.39870 0.40641 0.41315 0.41627 Eigenvalues --- 0.41986 0.42085 0.46690 0.55857 0.71047 Eigenvalues --- 0.73132 0.85504 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.45127 0.42750 -0.22958 0.22422 -0.19855 R2 D24 R16 R13 A24 1 0.18726 0.18668 0.18498 0.17496 -0.17201 RFO step: Lambda0=8.489529678D-06 Lambda=-9.02195319D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01165354 RMS(Int)= 0.00010777 Iteration 2 RMS(Cart)= 0.00012066 RMS(Int)= 0.00004770 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60981 0.00146 0.00000 0.00424 0.00420 2.61401 R2 2.64003 -0.00081 0.00000 -0.00033 -0.00033 2.63971 R3 2.08235 0.00000 0.00000 -0.00006 -0.00006 2.08229 R4 2.07696 -0.00003 0.00000 -0.00036 -0.00036 2.07660 R5 2.07975 0.00016 0.00000 0.00231 0.00230 2.08205 R6 2.61382 -0.00091 0.00000 -0.00439 -0.00434 2.60948 R7 2.07684 0.00005 0.00000 -0.00040 -0.00040 2.07644 R8 2.08311 -0.00068 0.00000 -0.00584 -0.00583 2.07728 R9 2.08220 0.00005 0.00000 0.00018 0.00018 2.08238 R10 2.07981 0.00001 0.00000 -0.00086 -0.00086 2.07895 R11 2.07780 -0.00005 0.00000 0.00034 0.00034 2.07815 R12 2.61391 0.00074 0.00000 0.00123 0.00122 2.61514 R13 4.47779 -0.00063 0.00000 -0.02437 -0.02432 4.45347 R14 2.07924 0.00006 0.00000 0.00022 0.00022 2.07946 R15 2.07808 -0.00006 0.00000 -0.00033 -0.00033 2.07775 R16 4.47408 -0.00031 0.00000 -0.01830 -0.01835 4.45573 A1 2.11532 -0.00020 0.00000 0.00061 0.00060 2.11592 A2 2.08777 0.00016 0.00000 -0.00004 -0.00002 2.08775 A3 2.06647 0.00003 0.00000 -0.00037 -0.00037 2.06610 A4 2.09479 -0.00003 0.00000 -0.00213 -0.00210 2.09269 A5 2.11668 -0.00007 0.00000 0.00348 0.00341 2.12009 A6 2.00139 0.00005 0.00000 -0.00003 -0.00001 2.00138 A7 2.09176 -0.00023 0.00000 0.00585 0.00579 2.09755 A8 2.12229 0.00008 0.00000 -0.01537 -0.01528 2.10702 A9 1.99727 0.00007 0.00000 0.01160 0.01159 2.00886 A10 2.11813 -0.00030 0.00000 -0.00708 -0.00700 2.11113 A11 2.06506 0.00021 0.00000 0.00349 0.00346 2.06853 A12 2.08646 0.00007 0.00000 0.00312 0.00307 2.08954 A13 2.01549 -0.00033 0.00000 -0.00641 -0.00644 2.00905 A14 2.08745 0.00010 0.00000 0.00860 0.00862 2.09607 A15 1.27663 0.00063 0.00000 0.01220 0.01228 1.28891 A16 2.09472 0.00025 0.00000 0.00059 0.00056 2.09528 A17 2.06347 -0.00008 0.00000 0.00388 0.00375 2.06722 A18 1.72898 -0.00052 0.00000 -0.01751 -0.01741 1.71157 A19 2.09589 -0.00034 0.00000 -0.00561 -0.00562 2.09028 A20 2.09690 -0.00002 0.00000 -0.00250 -0.00253 2.09437 A21 1.72137 -0.00006 0.00000 0.00554 0.00554 1.72692 A22 2.00980 0.00022 0.00000 0.00389 0.00387 2.01368 A23 1.27752 0.00020 0.00000 -0.00059 -0.00059 1.27693 A24 2.06136 0.00013 0.00000 0.00328 0.00331 2.06467 A25 1.10242 -0.00047 0.00000 0.01272 0.01271 1.11513 A26 1.10623 -0.00074 0.00000 0.01094 0.01089 1.11711 D1 2.94896 -0.00003 0.00000 0.00615 0.00614 2.95511 D2 -0.60765 -0.00015 0.00000 0.00982 0.00980 -0.59784 D3 -0.01321 0.00004 0.00000 0.00488 0.00486 -0.00835 D4 2.71337 -0.00008 0.00000 0.00856 0.00851 2.72188 D5 0.00006 -0.00001 0.00000 -0.00830 -0.00836 -0.00830 D6 -2.96472 0.00010 0.00000 -0.00567 -0.00574 -2.97046 D7 2.96436 -0.00007 0.00000 -0.00702 -0.00705 2.95731 D8 -0.00042 0.00004 0.00000 -0.00439 -0.00443 -0.00485 D9 1.75156 -0.00007 0.00000 -0.00064 -0.00067 1.75089 D10 -1.78434 -0.00020 0.00000 0.00232 0.00228 -1.78206 D11 -2.95076 0.00005 0.00000 0.00278 0.00272 -2.94804 D12 0.01189 -0.00005 0.00000 0.00014 0.00010 0.01199 D13 0.61116 0.00024 0.00000 -0.00583 -0.00590 0.60526 D14 -2.70938 0.00015 0.00000 -0.00847 -0.00853 -2.71790 D15 -1.74924 -0.00053 0.00000 -0.00723 -0.00735 -1.75659 D16 1.79162 -0.00028 0.00000 -0.01455 -0.01467 1.77696 D17 -0.00837 0.00015 0.00000 0.00156 0.00157 -0.00680 D18 2.69256 -0.00016 0.00000 -0.00840 -0.00837 2.68419 D19 -1.32645 -0.00004 0.00000 -0.00081 -0.00076 -1.32721 D20 -2.69814 0.00019 0.00000 -0.00374 -0.00372 -2.70187 D21 0.00278 -0.00012 0.00000 -0.01370 -0.01366 -0.01088 D22 2.26695 0.00000 0.00000 -0.00611 -0.00605 2.26090 D23 1.31279 0.00060 0.00000 0.00621 0.00618 1.31897 D24 -2.26947 0.00028 0.00000 -0.00374 -0.00376 -2.27323 D25 -0.00530 0.00040 0.00000 0.00384 0.00385 -0.00145 D26 -2.18067 0.00047 0.00000 0.02907 0.02902 -2.15164 D27 -0.25494 0.00039 0.00000 0.02689 0.02695 -0.22800 D28 2.03750 0.00022 0.00000 0.01535 0.01547 2.05297 D29 -2.03545 -0.00021 0.00000 0.00607 0.00608 -2.02937 D30 2.17191 0.00013 0.00000 0.01338 0.01339 2.18531 D31 0.25200 -0.00019 0.00000 0.00963 0.00966 0.26166 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.057750 0.001800 NO RMS Displacement 0.011619 0.001200 NO Predicted change in Energy=-4.097421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227218 0.507326 -0.384354 2 6 0 0.116979 0.225407 -0.219721 3 6 0 -0.828755 2.886824 -0.236545 4 6 0 -1.694920 1.823508 -0.397579 5 1 0 -1.964698 -0.310113 -0.338564 6 1 0 -2.782907 1.995567 -0.366478 7 1 0 -1.221907 3.898744 -0.066772 8 1 0 0.441490 -0.808396 -0.036685 9 6 0 -0.028019 2.423808 1.667841 10 1 0 0.675271 3.264805 1.576193 11 1 0 -0.983646 2.665624 2.155342 12 6 0 0.443175 1.122637 1.673654 13 1 0 1.522912 0.932233 1.579833 14 1 0 -0.132981 0.331568 2.174800 15 1 0 0.192803 2.845142 -0.640323 16 1 0 0.897684 0.887026 -0.627966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383274 0.000000 3 C 2.417154 2.824507 0.000000 4 C 1.396873 2.422507 1.380875 0.000000 5 H 1.101898 2.152739 3.394286 2.151418 0.000000 6 H 2.152986 3.400639 2.151728 1.101947 2.446713 7 H 3.406259 3.912724 1.098805 2.154014 4.282532 8 H 2.153273 1.098889 3.912559 3.409019 2.475713 9 C 3.053274 2.901186 2.117132 2.721191 3.905215 10 H 3.881610 3.574204 2.385578 3.404544 4.838984 11 H 3.341801 3.578682 2.407082 2.780733 4.004628 12 C 2.721069 2.120447 2.894654 3.058215 3.449587 13 H 3.406140 2.390533 3.556684 3.880590 4.169783 14 H 2.788819 2.409872 3.581623 3.358969 3.175522 15 H 2.747246 2.654367 1.099252 2.160129 3.834253 16 H 2.172263 1.101774 2.670767 2.766166 3.116108 6 7 8 9 10 6 H 0.000000 7 H 2.479642 0.000000 8 H 4.285756 4.992490 0.000000 9 C 3.451268 2.570931 3.684154 0.000000 10 H 4.164604 2.588532 4.387140 1.100133 0.000000 11 H 3.169525 2.552478 4.347967 1.099707 1.856458 12 C 3.915578 3.675371 2.579565 1.383872 2.156907 13 H 4.843437 4.364118 2.610056 2.153585 2.481814 14 H 4.031016 4.351453 2.553468 2.155340 3.100884 15 H 3.106705 1.854843 3.711410 2.356673 2.306911 16 H 3.852790 3.725325 1.852615 2.913650 3.249864 11 12 13 14 15 11 H 0.000000 12 C 2.156073 0.000000 13 H 3.101401 1.100403 0.000000 14 H 2.484317 1.099497 1.859237 0.000000 15 H 3.038421 2.895548 3.218308 3.788021 0.000000 16 H 3.801266 2.357869 2.295067 3.037483 2.081160 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 -1.261591 -0.694039 0.286163 2 6 0 -0.386121 -1.414478 -0.506281 3 6 0 -0.378549 1.410015 -0.511224 4 6 0 -1.261598 0.702823 0.280558 5 1 0 -1.853954 -1.214687 1.055716 6 1 0 -1.856927 1.231986 1.042043 7 1 0 -0.261156 2.494062 -0.375457 8 1 0 -0.279905 -2.498369 -0.359801 9 6 0 1.459442 0.690687 0.254677 10 1 0 2.001297 1.245371 -0.525715 11 1 0 1.308816 1.237667 1.196740 12 6 0 1.459226 -0.693174 0.249173 13 1 0 1.997500 -1.236386 -0.542072 14 1 0 1.318619 -1.246618 1.188760 15 1 0 -0.079517 1.028564 -1.497849 16 1 0 -0.079626 -1.052594 -1.500769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3908845 3.8425556 2.4473556 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 142.1720377829 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=883512. SCF Done: E(RAM1) = 0.111711869607 A.U. after 13 cycles Convg = 0.5719D-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 0.001639743 -0.000983930 0.000139785 2 6 -0.000899789 0.000617794 0.000337064 3 6 0.000297012 0.001171595 0.000447338 4 6 -0.001140431 -0.000652435 0.000915481 5 1 0.000127748 -0.000049562 -0.000154246 6 1 0.000086926 -0.000125071 -0.000008025 7 1 0.000049149 -0.000033176 -0.000263970 8 1 -0.000007662 0.000063656 0.000112207 9 6 -0.000383726 -0.000823596 -0.000098263 10 1 0.000280448 -0.000101856 0.000029379 11 1 -0.000049057 -0.000205600 -0.000122940 12 6 -0.000194033 0.001060787 0.000158136 13 1 -0.000076717 -0.000235786 0.000196510 14 1 -0.000092416 -0.000120471 -0.000482994 15 1 0.001189991 0.000939039 -0.000768120 16 1 -0.000827185 -0.000521389 -0.000437343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639743 RMS 0.000576029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001754844 RMS 0.000515075 Search for a saddle point. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22733 -0.00419 0.01181 0.01500 0.02091 Eigenvalues --- 0.02261 0.02649 0.03132 0.03250 0.03668 Eigenvalues --- 0.03716 0.05536 0.05949 0.06292 0.06850 Eigenvalues --- 0.08158 0.08439 0.09759 0.10397 0.10792 Eigenvalues --- 0.10957 0.11679 0.11710 0.14684 0.17129 Eigenvalues --- 0.18436 0.18982 0.21206 0.37107 0.38266 Eigenvalues --- 0.39458 0.39879 0.40675 0.41336 0.41629 Eigenvalues --- 0.41981 0.42085 0.46745 0.56234 0.71611 Eigenvalues --- 0.73147 0.85543 Eigenvectors required to have negative eigenvalues: A26 A25 D18 R12 R16 1 0.44021 0.42131 0.24272 -0.23040 0.19594 R13 D24 R2 D20 A24 1 0.19511 0.19037 0.18660 -0.18224 -0.17025 RFO step: Lambda0=7.697911294D-06 Lambda=-4.18901982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12353287 RMS(Int)= 0.00859541 Iteration 2 RMS(Cart)= 0.01104019 RMS(Int)= 0.00221254 Iteration 3 RMS(Cart)= 0.00008368 RMS(Int)= 0.00221146 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00221146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00175 0.00000 -0.02846 -0.02679 2.58722 R2 2.63971 0.00060 0.00000 0.01296 0.01449 2.65420 R3 2.08229 -0.00006 0.00000 -0.00105 -0.00105 2.08124 R4 2.07660 -0.00004 0.00000 -0.00281 -0.00281 2.07379 R5 2.08205 -0.00041 0.00000 -0.03047 -0.03031 2.05174 R6 2.60948 0.00160 0.00000 0.01316 0.01308 2.62256 R7 2.07644 -0.00009 0.00000 -0.00290 -0.00290 2.07354 R8 2.07728 0.00084 0.00000 0.01277 0.01138 2.08866 R9 2.08238 -0.00011 0.00000 -0.00244 -0.00244 2.07993 R10 2.07895 0.00010 0.00000 -0.00503 -0.00503 2.07392 R11 2.07815 -0.00006 0.00000 0.00353 0.00353 2.08167 R12 2.61514 -0.00055 0.00000 -0.01141 -0.01307 2.60207 R13 4.45347 0.00019 0.00000 -0.10264 -0.10292 4.35054 R14 2.07946 -0.00005 0.00000 -0.00045 -0.00045 2.07902 R15 2.07775 -0.00009 0.00000 0.00169 0.00169 2.07944 R16 4.45573 -0.00031 0.00000 -0.14598 -0.14600 4.30973 A1 2.11592 -0.00004 0.00000 -0.00705 -0.00781 2.10811 A2 2.08775 -0.00009 0.00000 0.00529 0.00575 2.09351 A3 2.06610 0.00010 0.00000 0.00212 0.00231 2.06841 A4 2.09269 -0.00010 0.00000 0.01918 0.02001 2.11270 A5 2.12009 0.00049 0.00000 -0.02800 -0.03020 2.08989 A6 2.00138 -0.00034 0.00000 0.02720 0.02737 2.02875 A7 2.09755 -0.00001 0.00000 0.00014 0.00040 2.09795 A8 2.10702 0.00064 0.00000 0.05339 0.04680 2.15381 A9 2.00886 -0.00047 0.00000 -0.01033 -0.01099 1.99787 A10 2.11113 0.00010 0.00000 0.01660 0.01381 2.12495 A11 2.06853 -0.00018 0.00000 -0.01448 -0.01330 2.05523 A12 2.08954 0.00007 0.00000 0.00095 0.00220 2.09173 A13 2.00905 0.00026 0.00000 -0.02586 -0.02674 1.98230 A14 2.09607 -0.00004 0.00000 0.05921 0.06184 2.15791 A15 1.28891 -0.00030 0.00000 0.03689 0.04177 1.33069 A16 2.09528 -0.00027 0.00000 -0.02153 -0.02292 2.07237 A17 2.06722 -0.00004 0.00000 0.02016 0.02150 2.08873 A18 1.71157 0.00044 0.00000 -0.05519 -0.06109 1.65048 A19 2.09028 -0.00001 0.00000 -0.02230 -0.02143 2.06885 A20 2.09437 0.00020 0.00000 0.00069 0.00084 2.09521 A21 1.72692 0.00030 0.00000 0.03544 0.02924 1.75616 A22 2.01368 -0.00016 0.00000 0.01357 0.01316 2.02684 A23 1.27693 0.00030 0.00000 0.01484 0.01799 1.29492 A24 2.06467 -0.00073 0.00000 -0.03819 -0.03491 2.02976 A25 1.11513 -0.00163 0.00000 0.05868 0.05524 1.17038 A26 1.11711 -0.00136 0.00000 0.05211 0.05521 1.17233 D1 2.95511 -0.00045 0.00000 0.04430 0.04318 2.99829 D2 -0.59784 -0.00038 0.00000 0.10300 0.10145 -0.49640 D3 -0.00835 -0.00025 0.00000 0.04168 0.04124 0.03289 D4 2.72188 -0.00019 0.00000 0.10038 0.09951 2.82139 D5 -0.00830 0.00012 0.00000 -0.03089 -0.03154 -0.03984 D6 -2.97046 0.00016 0.00000 -0.05035 -0.04981 -3.02027 D7 2.95731 -0.00009 0.00000 -0.02797 -0.02927 2.92804 D8 -0.00485 -0.00005 0.00000 -0.04744 -0.04753 -0.05239 D9 1.75089 -0.00053 0.00000 -0.03189 -0.03351 1.71738 D10 -1.78206 -0.00043 0.00000 0.02303 0.02123 -1.76083 D11 -2.94804 0.00029 0.00000 -0.03707 -0.03505 -2.98309 D12 0.01199 0.00022 0.00000 -0.01891 -0.01795 -0.00596 D13 0.60526 -0.00005 0.00000 -0.15625 -0.15588 0.44938 D14 -2.71790 -0.00011 0.00000 -0.13809 -0.13878 -2.85668 D15 -1.75659 0.00132 0.00000 0.15019 0.15460 -1.60198 D16 1.77696 0.00092 0.00000 0.03535 0.03845 1.81540 D17 -0.00680 0.00001 0.00000 -0.14455 -0.14404 -0.15084 D18 2.68419 0.00006 0.00000 -0.16131 -0.15878 2.52541 D19 -1.32721 -0.00051 0.00000 -0.18078 -0.17927 -1.50649 D20 -2.70187 0.00007 0.00000 -0.16822 -0.16983 -2.87170 D21 -0.01088 0.00013 0.00000 -0.18498 -0.18457 -0.19545 D22 2.26090 -0.00044 0.00000 -0.20445 -0.20506 2.05584 D23 1.31897 -0.00008 0.00000 -0.13286 -0.13461 1.18436 D24 -2.27323 -0.00003 0.00000 -0.14962 -0.14934 -2.42258 D25 -0.00145 -0.00060 0.00000 -0.16909 -0.16984 -0.17128 D26 -2.15164 -0.00029 0.00000 0.21959 0.21594 -1.93570 D27 -0.22800 -0.00013 0.00000 0.20520 0.20412 -0.02387 D28 2.05297 -0.00013 0.00000 0.14397 0.13825 2.19123 D29 -2.02937 -0.00047 0.00000 0.10194 0.10656 -1.92281 D30 2.18531 -0.00039 0.00000 0.13420 0.13520 2.32051 D31 0.26166 -0.00044 0.00000 0.10709 0.10835 0.37001 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.418919 0.001800 NO RMS Displacement 0.126875 0.001200 NO Predicted change in Energy=-1.230076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256526 0.520103 -0.327562 2 6 0 0.068952 0.197633 -0.211134 3 6 0 -0.761436 2.908266 -0.286052 4 6 0 -1.667329 1.861867 -0.387978 5 1 0 -2.024720 -0.260019 -0.208215 6 1 0 -2.748110 2.068631 -0.363501 7 1 0 -1.119515 3.940712 -0.186854 8 1 0 0.385881 -0.837236 -0.029767 9 6 0 -0.092972 2.364753 1.662220 10 1 0 0.460973 3.311903 1.684440 11 1 0 -1.117270 2.443942 2.059722 12 6 0 0.511651 1.128013 1.631930 13 1 0 1.600780 1.078930 1.484424 14 1 0 0.055726 0.278679 2.162610 15 1 0 0.305691 2.818085 -0.559426 16 1 0 0.823488 0.867448 -0.612184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369100 0.000000 3 C 2.439294 2.835963 0.000000 4 C 1.404542 2.411559 1.387797 0.000000 5 H 1.101343 2.143109 3.411741 2.159269 0.000000 6 H 2.150361 3.385216 2.158207 1.100654 2.443363 7 H 3.426242 3.927300 1.097273 2.159201 4.297208 8 H 2.151408 1.097403 3.925660 3.410153 2.485160 9 C 2.952258 2.869160 2.130262 2.633403 3.757606 10 H 3.846050 3.666818 2.353730 3.305630 4.745465 11 H 3.069149 3.407317 2.417617 2.575387 3.643955 12 C 2.708435 2.111510 2.910104 3.060478 3.427236 13 H 3.429253 2.449101 3.472911 3.847001 4.219248 14 H 2.825111 2.375164 3.684891 3.461344 3.199884 15 H 2.788370 2.654076 1.105272 2.199217 3.876712 16 H 2.127938 1.085734 2.604473 2.691339 3.089767 6 7 8 9 10 6 H 0.000000 7 H 2.487612 0.000000 8 H 4.286881 5.011955 0.000000 9 C 3.352759 2.637521 3.653061 0.000000 10 H 4.004747 2.528850 4.489933 1.097471 0.000000 11 H 2.944912 2.699524 4.170319 1.101574 1.839848 12 C 3.936058 3.725581 2.576677 1.376957 2.185108 13 H 4.827750 4.287537 2.727718 2.133950 2.515021 14 H 4.176920 4.506846 2.482094 2.150396 3.097308 15 H 3.150519 1.852111 3.694367 2.302207 2.302804 16 H 3.776373 3.660754 1.853823 2.873105 3.373612 11 12 13 14 15 11 H 0.000000 12 C 2.137301 0.000000 13 H 3.095483 1.100167 0.000000 14 H 2.464725 1.100390 1.867493 0.000000 15 H 3.004121 2.775033 2.979805 3.731025 0.000000 16 H 3.659365 2.280611 2.246034 2.938637 2.018881 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 -0.988938 -1.005409 0.312930 2 6 0 0.012162 -1.468112 -0.498328 3 6 0 -0.757748 1.260650 -0.559816 4 6 0 -1.387000 0.340766 0.267129 5 1 0 -1.377596 -1.641242 1.123866 6 1 0 -2.112508 0.686622 1.019099 7 1 0 -0.985578 2.330228 -0.469793 8 1 0 0.418118 -2.480220 -0.375317 9 6 0 1.154965 1.023951 0.347664 10 1 0 1.493012 1.877455 -0.253749 11 1 0 0.748580 1.310891 1.330508 12 6 0 1.611800 -0.262836 0.170211 13 1 0 2.243812 -0.480347 -0.703642 14 1 0 1.740283 -0.926540 1.038455 15 1 0 -0.230669 0.981582 -1.490373 16 1 0 0.191097 -0.992483 -1.457795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640326 3.9248974 2.4946864 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 142.6175026603 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=883512. SCF Done: E(RAM1) = 0.114997417451 A.U. after 14 cycles Convg = 0.5111D-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 -0.009043820 0.002868412 -0.000646216 2 6 0.001420675 -0.007410221 0.000457813 3 6 -0.007456232 -0.012497249 -0.002612199 4 6 0.008006503 0.009067936 -0.003101895 5 1 -0.000833292 0.000297613 -0.001249206 6 1 -0.000161736 0.001287233 -0.000201327 7 1 -0.000660698 -0.000023522 0.000447618 8 1 0.000441146 -0.000404345 0.000158143 9 6 -0.005466962 0.001381542 0.011980147 10 1 0.004112830 -0.001338631 -0.001853770 11 1 0.000061396 0.000547560 0.002169105 12 6 0.003802595 0.006761446 0.009301467 13 1 0.000319819 -0.002815157 0.000039057 14 1 0.000016636 -0.000502799 -0.002457746 15 1 -0.005146717 -0.000004963 -0.004653115 16 1 0.010587857 0.002785144 -0.007777875 ------------------------------------------------------------------- Cartesian Forces: Max 0.012497249 RMS 0.004828736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013088622 RMS 0.003954596 Search for a saddle point. Step number 17 out of a maximum of 83 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 --- -0.22531 0.00324 0.01180 0.01790 0.02229 Eigenvalues --- 0.02299 0.02676 0.03160 0.03273 0.03650 Eigenvalues --- 0.03707 0.05849 0.05942 0.06319 0.06859 Eigenvalues --- 0.08218 0.08495 0.09883 0.10444 0.10876 Eigenvalues --- 0.11044 0.11687 0.11739 0.14779 0.17501 Eigenvalues --- 0.18478 0.19042 0.21226 0.37153 0.38403 Eigenvalues --- 0.39459 0.39889 0.40677 0.41347 0.41639 Eigenvalues --- 0.41980 0.42118 0.46894 0.56256 0.72228 Eigenvalues --- 0.73081 0.85513 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.44121 0.42268 -0.23017 0.22012 -0.20365 R2 R16 A24 R13 D22 1 0.18705 0.17914 -0.17661 0.17255 -0.17210 RFO step: Lambda0=1.368332550D-03 Lambda=-6.20808469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06509474 RMS(Int)= 0.00263674 Iteration 2 RMS(Cart)= 0.00292910 RMS(Int)= 0.00089359 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00089358 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58722 0.01178 0.00000 0.02662 0.02751 2.61473 R2 2.65420 0.00123 0.00000 -0.01455 -0.01406 2.64014 R3 2.08124 0.00024 0.00000 0.00059 0.00059 2.08182 R4 2.07379 0.00053 0.00000 0.00220 0.00220 2.07599 R5 2.05174 0.00795 0.00000 0.02675 0.02714 2.07888 R6 2.62256 -0.01273 0.00000 -0.01125 -0.01164 2.61092 R7 2.07354 0.00023 0.00000 0.00163 0.00163 2.07517 R8 2.08866 -0.00225 0.00000 -0.01428 -0.01503 2.07364 R9 2.07993 0.00040 0.00000 0.00197 0.00197 2.08191 R10 2.07392 0.00088 0.00000 0.00432 0.00432 2.07824 R11 2.08167 0.00076 0.00000 -0.00268 -0.00268 2.07899 R12 2.60207 0.00027 0.00000 0.01516 0.01461 2.61668 R13 4.35054 0.00790 0.00000 0.08709 0.08697 4.43751 R14 2.07902 0.00044 0.00000 0.00078 0.00078 2.07979 R15 2.07944 -0.00080 0.00000 -0.00113 -0.00113 2.07831 R16 4.30973 0.00974 0.00000 0.13532 0.13535 4.44508 A1 2.10811 0.00162 0.00000 0.00773 0.00754 2.11565 A2 2.09351 0.00014 0.00000 -0.00564 -0.00549 2.08802 A3 2.06841 -0.00153 0.00000 -0.00281 -0.00277 2.06564 A4 2.11270 0.00124 0.00000 -0.02043 -0.02051 2.09219 A5 2.08989 -0.00321 0.00000 0.02658 0.02548 2.11537 A6 2.02875 0.00155 0.00000 -0.02251 -0.02261 2.00614 A7 2.09795 -0.00052 0.00000 0.00121 0.00107 2.09902 A8 2.15381 -0.00240 0.00000 -0.04107 -0.04429 2.10952 A9 1.99787 0.00213 0.00000 0.01731 0.01669 2.01456 A10 2.12495 0.00180 0.00000 -0.01277 -0.01434 2.11061 A11 2.05523 0.00045 0.00000 0.01373 0.01444 2.06967 A12 2.09173 -0.00210 0.00000 -0.00344 -0.00279 2.08894 A13 1.98230 0.00183 0.00000 0.03254 0.03202 2.01432 A14 2.15791 -0.00302 0.00000 -0.06091 -0.06029 2.09762 A15 1.33069 0.00243 0.00000 0.00092 0.00294 1.33363 A16 2.07237 0.00106 0.00000 0.01148 0.01046 2.08282 A17 2.08873 -0.00043 0.00000 -0.00394 -0.00333 2.08540 A18 1.65048 -0.00232 0.00000 0.02301 0.02189 1.67236 A19 2.06885 0.00495 0.00000 0.02572 0.02596 2.09481 A20 2.09521 -0.00271 0.00000 0.00011 -0.00008 2.09513 A21 1.75616 0.00268 0.00000 -0.00197 -0.00326 1.75290 A22 2.02684 -0.00151 0.00000 -0.01763 -0.01773 2.00911 A23 1.29492 -0.00360 0.00000 -0.02517 -0.02422 1.27070 A24 2.02976 0.00037 0.00000 0.01081 0.01145 2.04121 A25 1.17038 0.01309 0.00000 -0.04804 -0.05079 1.11958 A26 1.17233 0.00970 0.00000 -0.05563 -0.05385 1.11848 D1 2.99829 0.00187 0.00000 -0.03226 -0.03224 2.96604 D2 -0.49640 0.00079 0.00000 -0.09039 -0.09073 -0.58712 D3 0.03289 0.00048 0.00000 -0.02720 -0.02728 0.00560 D4 2.82139 -0.00059 0.00000 -0.08533 -0.08577 2.73562 D5 -0.03984 0.00002 0.00000 0.01226 0.01169 -0.02815 D6 -3.02027 -0.00085 0.00000 0.03006 0.02988 -2.99039 D7 2.92804 0.00155 0.00000 0.00697 0.00650 2.93454 D8 -0.05239 0.00068 0.00000 0.02477 0.02469 -0.02769 D9 1.71738 0.00328 0.00000 0.03703 0.03736 1.75474 D10 -1.76083 0.00226 0.00000 -0.01858 -0.01861 -1.77944 D11 -2.98309 -0.00245 0.00000 0.02249 0.02318 -2.95990 D12 -0.00596 -0.00132 0.00000 0.00584 0.00633 0.00037 D13 0.44938 0.00056 0.00000 0.11505 0.11440 0.56378 D14 -2.85668 0.00169 0.00000 0.09840 0.09755 -2.75913 D15 -1.60198 -0.00768 0.00000 -0.10805 -0.10621 -1.70819 D16 1.81540 -0.00447 0.00000 -0.01851 -0.01740 1.79800 D17 -0.15084 0.00035 0.00000 0.04112 0.04155 -0.10929 D18 2.52541 0.00172 0.00000 0.05601 0.05697 2.58237 D19 -1.50649 0.00271 0.00000 0.06897 0.06953 -1.43696 D20 -2.87170 0.00024 0.00000 0.08066 0.08009 -2.79161 D21 -0.19545 0.00161 0.00000 0.09554 0.09551 -0.09994 D22 2.05584 0.00260 0.00000 0.10851 0.10807 2.16391 D23 1.18436 0.00197 0.00000 0.06226 0.06154 1.24590 D24 -2.42258 0.00334 0.00000 0.07715 0.07696 -2.34561 D25 -0.17128 0.00433 0.00000 0.09011 0.08952 -0.08176 D26 -1.93570 -0.00415 0.00000 -0.10551 -0.10662 -2.04232 D27 -0.02387 -0.00076 0.00000 -0.06730 -0.06811 -0.09198 D28 2.19123 -0.00143 0.00000 -0.03707 -0.03935 2.15187 D29 -1.92281 0.00502 0.00000 -0.02828 -0.02699 -1.94980 D30 2.32051 0.00070 0.00000 -0.05382 -0.05355 2.26696 D31 0.37001 0.00394 0.00000 -0.02236 -0.02189 0.34812 Item Value Threshold Converged? Maximum Force 0.013089 0.000450 NO RMS Force 0.003955 0.000300 NO Maximum Displacement 0.216831 0.001800 NO RMS Displacement 0.064704 0.001200 NO Predicted change in Energy=-2.953982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242602 0.520968 -0.360143 2 6 0 0.099087 0.216454 -0.213012 3 6 0 -0.796610 2.894883 -0.256835 4 6 0 -1.684490 1.845796 -0.398295 5 1 0 -1.995107 -0.279348 -0.277243 6 1 0 -2.768432 2.040887 -0.370956 7 1 0 -1.167631 3.918988 -0.117365 8 1 0 0.406918 -0.820287 -0.019983 9 6 0 -0.073380 2.400071 1.667525 10 1 0 0.575715 3.287673 1.649927 11 1 0 -1.066586 2.550341 2.116193 12 6 0 0.481508 1.131467 1.657232 13 1 0 1.567239 1.006347 1.527600 14 1 0 -0.024915 0.304764 2.176503 15 1 0 0.234405 2.813165 -0.623502 16 1 0 0.880148 0.859541 -0.644972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383656 0.000000 3 C 2.417655 2.824567 0.000000 4 C 1.397100 2.422855 1.381639 0.000000 5 H 1.101654 2.153043 3.393016 2.151132 0.000000 6 H 2.153701 3.402377 2.151840 1.101699 2.447510 7 H 3.407507 3.914394 1.098134 2.155038 4.282090 8 H 2.153041 1.098567 3.912425 3.409560 2.475585 9 C 3.001591 2.886927 2.114489 2.677780 3.828112 10 H 3.873153 3.623548 2.381869 3.373832 4.800702 11 H 3.206490 3.497287 2.413060 2.683437 3.820710 12 C 2.723062 2.116910 2.899461 3.070342 3.444737 13 H 3.419704 2.410214 3.512629 3.871367 4.195329 14 H 2.822070 2.394359 3.636670 3.429074 3.200580 15 H 2.739539 2.632437 1.097321 2.160712 3.828087 16 H 2.168369 1.100094 2.665480 2.758788 3.114383 6 7 8 9 10 6 H 0.000000 7 H 2.480752 0.000000 8 H 4.288630 4.994938 0.000000 9 C 3.398194 2.586566 3.667298 0.000000 10 H 4.101434 2.561471 4.437614 1.099759 0.000000 11 H 3.056425 2.621485 4.253891 1.100156 1.859627 12 C 3.937347 3.693119 2.574481 1.384689 2.158275 13 H 4.844877 4.320753 2.660442 2.157238 2.490488 14 H 4.126810 4.430603 2.505348 2.156785 3.088007 15 H 3.110823 1.855997 3.687271 2.348230 2.347367 16 H 3.844840 3.719137 1.853747 2.937701 3.354856 11 12 13 14 15 11 H 0.000000 12 C 2.149522 0.000000 13 H 3.109244 1.100578 0.000000 14 H 2.476153 1.099794 1.856947 0.000000 15 H 3.044271 2.844454 3.109386 3.768203 0.000000 16 H 3.777910 2.352233 2.283356 3.014571 2.057690 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 -1.143032 -0.847406 0.304519 2 6 0 -0.192657 -1.456475 -0.495684 3 6 0 -0.564534 1.343167 -0.539155 4 6 0 -1.338728 0.535528 0.271566 5 1 0 -1.637417 -1.426930 1.100369 6 1 0 -2.000181 0.992370 1.024902 7 1 0 -0.606645 2.435484 -0.434417 8 1 0 0.059754 -2.513848 -0.337248 9 6 0 1.317752 0.871337 0.300749 10 1 0 1.802730 1.566660 -0.399816 11 1 0 1.030456 1.302742 1.271158 12 6 0 1.554664 -0.489697 0.206823 13 1 0 2.145934 -0.889203 -0.631072 14 1 0 1.547763 -1.113569 1.112517 15 1 0 -0.184503 0.976416 -1.501020 16 1 0 0.041322 -1.068843 -1.498283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3814233 3.8746894 2.4684486 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 142.3292882782 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=883512. SCF Done: E(RAM1) = 0.112155762531 A.U. after 14 cycles Convg = 0.5278D-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 0.001199222 -0.000824038 0.000015232 2 6 -0.001669981 0.000467281 0.001356685 3 6 -0.000624768 -0.001144811 0.002316101 4 6 -0.001032529 -0.000619024 -0.000187642 5 1 0.000058778 -0.000197442 -0.000684645 6 1 -0.000012232 -0.000123110 -0.000188866 7 1 0.000120747 0.000099474 0.000007405 8 1 0.000244923 -0.000038392 0.000081689 9 6 0.000352143 -0.000364440 0.002370745 10 1 0.000006779 0.000128066 -0.001183490 11 1 0.000515872 0.000731788 0.000850136 12 6 -0.000801932 0.000467722 -0.001015426 13 1 -0.000229841 0.000331613 0.000734972 14 1 -0.000522045 -0.000122882 -0.000998934 15 1 0.002027768 0.001663525 -0.002275320 16 1 0.000367098 -0.000455330 -0.001198644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370745 RMS 0.000943232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001962193 RMS 0.000603415 Search for a saddle point. Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22420 0.00412 0.01183 0.01447 0.02282 Eigenvalues --- 0.02361 0.02686 0.03138 0.03255 0.03678 Eigenvalues --- 0.03726 0.05947 0.06206 0.06459 0.06800 Eigenvalues --- 0.08192 0.08480 0.09768 0.10457 0.10790 Eigenvalues --- 0.10954 0.11653 0.11723 0.14686 0.17473 Eigenvalues --- 0.18441 0.18995 0.21200 0.37124 0.38369 Eigenvalues --- 0.39456 0.39898 0.40673 0.41340 0.41632 Eigenvalues --- 0.41982 0.42096 0.46815 0.56256 0.72335 Eigenvalues --- 0.73110 0.85550 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 D20 1 0.43885 0.42903 -0.23072 0.21956 -0.20332 R2 R13 A24 R16 D22 1 0.18756 0.17621 -0.17277 0.17200 -0.17093 RFO step: Lambda0=1.648840594D-07 Lambda=-1.26420601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06593840 RMS(Int)= 0.00222829 Iteration 2 RMS(Cart)= 0.00272180 RMS(Int)= 0.00047202 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00047201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61473 -0.00149 0.00000 -0.00796 -0.00814 2.60659 R2 2.64014 0.00038 0.00000 0.00153 0.00164 2.64177 R3 2.08182 0.00005 0.00000 0.00081 0.00081 2.08263 R4 2.07599 0.00012 0.00000 0.00129 0.00129 2.07728 R5 2.07888 0.00053 0.00000 0.00378 0.00341 2.08229 R6 2.61092 0.00179 0.00000 0.00367 0.00396 2.61488 R7 2.07517 0.00005 0.00000 0.00204 0.00204 2.07721 R8 2.07364 0.00196 0.00000 0.01790 0.01820 2.09184 R9 2.08191 -0.00001 0.00000 0.00034 0.00034 2.08225 R10 2.07824 0.00013 0.00000 0.00053 0.00053 2.07878 R11 2.07899 -0.00002 0.00000 -0.00063 -0.00063 2.07836 R12 2.61668 -0.00056 0.00000 -0.00556 -0.00566 2.61102 R13 4.43751 0.00068 0.00000 0.06691 0.06667 4.50418 R14 2.07979 -0.00035 0.00000 -0.00032 -0.00032 2.07947 R15 2.07831 -0.00014 0.00000 -0.00107 -0.00107 2.07723 R16 4.44508 0.00013 0.00000 0.03985 0.04006 4.48513 A1 2.11565 -0.00019 0.00000 -0.00110 -0.00182 2.11383 A2 2.08802 0.00001 0.00000 0.00024 0.00058 2.08860 A3 2.06564 0.00016 0.00000 0.00112 0.00146 2.06710 A4 2.09219 0.00017 0.00000 0.00613 0.00661 2.09880 A5 2.11537 0.00019 0.00000 -0.00244 -0.00332 2.11205 A6 2.00614 -0.00053 0.00000 -0.00987 -0.00959 1.99655 A7 2.09902 0.00006 0.00000 -0.00812 -0.00841 2.09061 A8 2.10952 -0.00016 0.00000 0.01379 0.01380 2.12332 A9 2.01456 -0.00015 0.00000 -0.02158 -0.02220 1.99236 A10 2.11061 0.00031 0.00000 0.00878 0.00854 2.11915 A11 2.06967 -0.00033 0.00000 -0.00721 -0.00717 2.06250 A12 2.08894 0.00003 0.00000 -0.00100 -0.00086 2.08808 A13 2.01432 -0.00031 0.00000 -0.01408 -0.01523 1.99909 A14 2.09762 0.00052 0.00000 0.01603 0.01620 2.11382 A15 1.33363 -0.00015 0.00000 -0.06187 -0.06131 1.27232 A16 2.08282 -0.00002 0.00000 0.01556 0.01557 2.09839 A17 2.08540 0.00061 0.00000 -0.02700 -0.02714 2.05826 A18 1.67236 -0.00073 0.00000 0.04253 0.04104 1.71341 A19 2.09481 -0.00043 0.00000 -0.01932 -0.01904 2.07577 A20 2.09513 0.00007 0.00000 -0.00025 -0.00037 2.09476 A21 1.75290 0.00118 0.00000 -0.00929 -0.01026 1.74264 A22 2.00911 0.00025 0.00000 0.01594 0.01584 2.02495 A23 1.27070 -0.00027 0.00000 0.01132 0.01145 1.28215 A24 2.04121 -0.00092 0.00000 0.00490 0.00560 2.04680 A25 1.11958 -0.00080 0.00000 -0.02603 -0.02562 1.09396 A26 1.11848 0.00022 0.00000 -0.01577 -0.01554 1.10294 D1 2.96604 -0.00039 0.00000 -0.02757 -0.02788 2.93817 D2 -0.58712 -0.00097 0.00000 -0.04727 -0.04751 -0.63464 D3 0.00560 -0.00029 0.00000 -0.02938 -0.02942 -0.02381 D4 2.73562 -0.00087 0.00000 -0.04908 -0.04906 2.68657 D5 -0.02815 0.00019 0.00000 0.03099 0.03107 0.00292 D6 -2.99039 0.00016 0.00000 0.02754 0.02791 -2.96248 D7 2.93454 0.00007 0.00000 0.03269 0.03251 2.96706 D8 -0.02769 0.00004 0.00000 0.02924 0.02935 0.00166 D9 1.75474 -0.00005 0.00000 0.01011 0.00933 1.76407 D10 -1.77944 -0.00046 0.00000 -0.00522 -0.00572 -1.78516 D11 -2.95990 -0.00011 0.00000 0.01074 0.01126 -2.94865 D12 0.00037 -0.00011 0.00000 0.01361 0.01385 0.01422 D13 0.56378 0.00068 0.00000 0.06394 0.06445 0.62823 D14 -2.75913 0.00067 0.00000 0.06682 0.06704 -2.69209 D15 -1.70819 -0.00099 0.00000 -0.06153 -0.06057 -1.76876 D16 1.79800 -0.00028 0.00000 -0.01310 -0.01247 1.78553 D17 -0.10929 0.00087 0.00000 0.12357 0.12366 0.01437 D18 2.58237 0.00069 0.00000 0.11841 0.11880 2.70117 D19 -1.43696 0.00056 0.00000 0.11649 0.11690 -1.32006 D20 -2.79161 0.00047 0.00000 0.08439 0.08428 -2.70733 D21 -0.09994 0.00028 0.00000 0.07923 0.07942 -0.02053 D22 2.16391 0.00016 0.00000 0.07731 0.07752 2.24143 D23 1.24590 0.00027 0.00000 0.07599 0.07589 1.32179 D24 -2.34561 0.00009 0.00000 0.07083 0.07103 -2.27459 D25 -0.08176 -0.00004 0.00000 0.06891 0.06913 -0.01263 D26 -2.04232 -0.00068 0.00000 -0.11170 -0.11288 -2.15520 D27 -0.09198 -0.00113 0.00000 -0.15865 -0.15749 -0.24947 D28 2.15187 -0.00138 0.00000 -0.12010 -0.12060 2.03127 D29 -1.94980 -0.00085 0.00000 -0.08176 -0.08086 -2.03065 D30 2.26696 -0.00010 0.00000 -0.06434 -0.06398 2.20298 D31 0.34812 -0.00040 0.00000 -0.08651 -0.08611 0.26200 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.216357 0.001800 NO RMS Displacement 0.065231 0.001200 NO Predicted change in Energy=-7.467509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226330 0.501968 -0.385935 2 6 0 0.111922 0.214881 -0.214881 3 6 0 -0.820830 2.888866 -0.230740 4 6 0 -1.686959 1.821852 -0.392072 5 1 0 -1.967903 -0.312497 -0.349939 6 1 0 -2.774910 1.993326 -0.358975 7 1 0 -1.222915 3.897110 -0.057434 8 1 0 0.436544 -0.817322 -0.021158 9 6 0 -0.025543 2.423606 1.675981 10 1 0 0.663107 3.275776 1.577701 11 1 0 -0.985178 2.664832 2.156108 12 6 0 0.442052 1.123452 1.670329 13 1 0 1.524439 0.947377 1.579042 14 1 0 -0.135850 0.329012 2.163473 15 1 0 0.202274 2.875668 -0.653149 16 1 0 0.891345 0.863803 -0.645678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379346 0.000000 3 C 2.426065 2.832044 0.000000 4 C 1.397966 2.418621 1.383736 0.000000 5 H 1.102081 2.149894 3.402750 2.153172 0.000000 6 H 2.150111 3.393734 2.153338 1.101879 2.442982 7 H 3.410998 3.919872 1.099211 2.152676 4.285016 8 H 2.153773 1.099250 3.919278 3.407650 2.478772 9 C 3.063670 2.910794 2.117671 2.720157 3.919614 10 H 3.888424 3.589740 2.371124 3.393628 4.849094 11 H 3.346359 3.581547 2.402966 2.774227 4.013790 12 C 2.719919 2.118609 2.885416 3.045316 3.457068 13 H 3.409729 2.397898 3.541889 3.868213 4.183862 14 H 2.778226 2.393948 3.571317 3.341455 3.175719 15 H 2.783300 2.698154 1.106953 2.178966 3.868592 16 H 2.164009 1.101901 2.684138 2.762214 3.105872 6 7 8 9 10 6 H 0.000000 7 H 2.474673 0.000000 8 H 4.281040 4.998099 0.000000 9 C 3.447492 2.570922 3.687468 0.000000 10 H 4.149139 2.572315 4.400128 1.100042 0.000000 11 H 3.159068 2.544562 4.345938 1.099823 1.850581 12 C 3.901744 3.667488 2.574444 1.381694 2.165628 13 H 4.830561 4.350510 2.618839 2.142684 2.482607 14 H 4.012147 4.341136 2.532653 2.153402 3.108838 15 H 3.119085 1.851860 3.753994 2.383508 2.312822 16 H 3.847005 3.743939 1.850148 2.943428 3.288331 11 12 13 14 15 11 H 0.000000 12 C 2.156113 0.000000 13 H 3.095293 1.100407 0.000000 14 H 2.485451 1.099225 1.865608 0.000000 15 H 3.057192 2.919985 3.232508 3.812236 0.000000 16 H 3.822963 2.373430 2.314556 3.038496 2.126612 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 -1.314595 -0.600434 0.283859 2 6 0 -0.496406 -1.385747 -0.501283 3 6 0 -0.263341 1.436676 -0.510396 4 6 0 -1.198391 0.792690 0.280609 5 1 0 -1.953359 -1.071978 1.048194 6 1 0 -1.750390 1.362556 1.045257 7 1 0 -0.067791 2.508132 -0.362054 8 1 0 -0.463739 -2.474247 -0.351444 9 6 0 1.513200 0.578128 0.258583 10 1 0 2.084985 1.108728 -0.517057 11 1 0 1.396555 1.133783 1.200524 12 6 0 1.397802 -0.798664 0.244246 13 1 0 1.900866 -1.366786 -0.552661 14 1 0 1.207934 -1.344410 1.179343 15 1 0 0.000708 1.063372 -1.518497 16 1 0 -0.185383 -1.055041 -1.505316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3803863 3.8470164 2.4447077 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 142.1246197171 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=883512. SCF Done: E(RAM1) = 0.111867929833 A.U. after 15 cycles Convg = 0.4318D-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 -0.003147038 0.002048202 0.000382810 2 6 0.004639085 -0.000129358 -0.000628820 3 6 0.001749134 -0.000534403 -0.002169669 4 6 0.001524662 0.000167294 -0.000093676 5 1 -0.000110891 0.000221485 0.000318787 6 1 0.000041611 0.000308460 0.000189667 7 1 -0.000188860 -0.000076294 0.000058511 8 1 -0.000395696 0.000018207 0.000047707 9 6 -0.003704490 0.002288797 -0.002988507 10 1 0.001556695 -0.001122643 0.000798449 11 1 -0.000173527 -0.000586960 0.000469614 12 6 0.001927974 0.000404920 0.000365241 13 1 -0.000091333 -0.001695932 -0.000011060 14 1 0.000404987 -0.000199897 0.000171443 15 1 -0.003739298 -0.001412752 0.002171850 16 1 -0.000293015 0.000300871 0.000917651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639085 RMS 0.001505185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003502171 RMS 0.000941884 Search for a saddle point. Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20395 0.00317 0.01146 0.01404 0.02373 Eigenvalues --- 0.02421 0.02644 0.03135 0.03250 0.03706 Eigenvalues --- 0.03735 0.06025 0.06249 0.06718 0.07050 Eigenvalues --- 0.08268 0.08511 0.09912 0.10469 0.10774 Eigenvalues --- 0.11104 0.11630 0.11749 0.14619 0.16912 Eigenvalues --- 0.18522 0.19074 0.21460 0.37497 0.38382 Eigenvalues --- 0.39458 0.39905 0.40689 0.41384 0.41629 Eigenvalues --- 0.41975 0.42090 0.46748 0.56313 0.72749 Eigenvalues --- 0.73161 0.85594 Eigenvectors required to have negative eigenvalues: A26 A25 R12 D18 R16 1 0.43754 0.43005 -0.22459 0.21939 0.20229 D2 D20 D24 D13 R2 1 0.19884 -0.19307 0.19202 -0.18718 0.18101 RFO step: Lambda0=1.961579577D-05 Lambda=-4.49593926D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01686780 RMS(Int)= 0.00020270 Iteration 2 RMS(Cart)= 0.00023301 RMS(Int)= 0.00009784 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60659 0.00332 0.00000 0.00389 0.00389 2.61048 R2 2.64177 -0.00153 0.00000 -0.00092 -0.00089 2.64089 R3 2.08263 -0.00008 0.00000 -0.00037 -0.00037 2.08226 R4 2.07728 -0.00013 0.00000 -0.00070 -0.00070 2.07658 R5 2.08229 -0.00111 0.00000 -0.00156 -0.00159 2.08070 R6 2.61488 -0.00272 0.00000 -0.00251 -0.00248 2.61241 R7 2.07721 0.00001 0.00000 -0.00068 -0.00068 2.07653 R8 2.09184 -0.00350 0.00000 -0.01007 -0.01007 2.08177 R9 2.08225 0.00001 0.00000 -0.00010 -0.00010 2.08214 R10 2.07878 0.00003 0.00000 0.00059 0.00059 2.07937 R11 2.07836 0.00023 0.00000 -0.00032 -0.00032 2.07804 R12 2.61102 0.00160 0.00000 0.00299 0.00295 2.61397 R13 4.50418 -0.00068 0.00000 -0.03757 -0.03758 4.46660 R14 2.07947 0.00018 0.00000 -0.00028 -0.00028 2.07919 R15 2.07723 0.00001 0.00000 0.00066 0.00066 2.07790 R16 4.48513 -0.00049 0.00000 -0.01865 -0.01866 4.46648 A1 2.11383 0.00016 0.00000 0.00157 0.00150 2.11533 A2 2.08860 0.00012 0.00000 -0.00089 -0.00087 2.08773 A3 2.06710 -0.00026 0.00000 -0.00095 -0.00091 2.06618 A4 2.09880 -0.00047 0.00000 -0.00400 -0.00401 2.09479 A5 2.11205 0.00028 0.00000 0.00517 0.00506 2.11712 A6 1.99655 0.00037 0.00000 0.00526 0.00525 2.00179 A7 2.09061 -0.00015 0.00000 0.00351 0.00351 2.09411 A8 2.12332 0.00019 0.00000 -0.00638 -0.00652 2.11680 A9 1.99236 0.00015 0.00000 0.00999 0.00998 2.00234 A10 2.11915 -0.00067 0.00000 -0.00341 -0.00344 2.11571 A11 2.06250 0.00067 0.00000 0.00345 0.00346 2.06596 A12 2.08808 -0.00004 0.00000 -0.00022 -0.00020 2.08788 A13 1.99909 0.00117 0.00000 0.01265 0.01241 2.01150 A14 2.11382 -0.00212 0.00000 -0.02010 -0.02028 2.09354 A15 1.27232 0.00076 0.00000 0.00880 0.00911 1.28143 A16 2.09839 0.00049 0.00000 -0.00512 -0.00536 2.09304 A17 2.05826 -0.00036 0.00000 0.00547 0.00555 2.06381 A18 1.71341 0.00015 0.00000 0.01208 0.01210 1.72550 A19 2.07577 0.00144 0.00000 0.01734 0.01734 2.09311 A20 2.09476 -0.00011 0.00000 0.00037 0.00034 2.09510 A21 1.74264 -0.00089 0.00000 -0.02388 -0.02385 1.71879 A22 2.02495 -0.00108 0.00000 -0.01212 -0.01217 2.01278 A23 1.28215 -0.00021 0.00000 -0.00050 -0.00011 1.28204 A24 2.04680 0.00087 0.00000 0.01690 0.01690 2.06370 A25 1.09396 -0.00014 0.00000 0.01422 0.01432 1.10828 A26 1.10294 -0.00175 0.00000 0.00762 0.00746 1.11040 D1 2.93817 0.00009 0.00000 0.01663 0.01662 2.95478 D2 -0.63464 0.00067 0.00000 0.03525 0.03527 -0.59937 D3 -0.02381 -0.00002 0.00000 0.01851 0.01851 -0.00530 D4 2.68657 0.00056 0.00000 0.03712 0.03717 2.72373 D5 0.00292 -0.00028 0.00000 -0.00403 -0.00398 -0.00105 D6 -2.96248 -0.00007 0.00000 -0.00289 -0.00285 -2.96533 D7 2.96706 -0.00014 0.00000 -0.00588 -0.00585 2.96121 D8 0.00166 0.00008 0.00000 -0.00474 -0.00472 -0.00306 D9 1.76407 -0.00024 0.00000 -0.01687 -0.01701 1.74706 D10 -1.78516 0.00011 0.00000 -0.00144 -0.00144 -1.78660 D11 -2.94865 0.00025 0.00000 -0.00139 -0.00139 -2.95004 D12 0.01422 0.00010 0.00000 -0.00218 -0.00217 0.01205 D13 0.62823 -0.00029 0.00000 -0.02298 -0.02294 0.60528 D14 -2.69209 -0.00044 0.00000 -0.02378 -0.02373 -2.71582 D15 -1.76876 0.00076 0.00000 0.01897 0.01899 -1.74977 D16 1.78553 0.00032 0.00000 -0.00028 -0.00027 1.78526 D17 0.01437 -0.00079 0.00000 -0.01535 -0.01535 -0.00098 D18 2.70117 -0.00044 0.00000 -0.00477 -0.00464 2.69653 D19 -1.32006 -0.00014 0.00000 -0.00299 -0.00277 -1.32283 D20 -2.70733 0.00020 0.00000 0.01668 0.01651 -2.69082 D21 -0.02053 0.00054 0.00000 0.02727 0.02722 0.00669 D22 2.24143 0.00084 0.00000 0.02904 0.02908 2.27052 D23 1.32179 0.00022 0.00000 0.00229 0.00211 1.32390 D24 -2.27459 0.00057 0.00000 0.01288 0.01281 -2.26178 D25 -0.01263 0.00087 0.00000 0.01465 0.01468 0.00205 D26 -2.15520 -0.00066 0.00000 -0.01845 -0.01848 -2.17369 D27 -0.24947 0.00107 0.00000 -0.00080 -0.00087 -0.25034 D28 2.03127 0.00161 0.00000 0.00598 0.00588 2.03715 D29 -2.03065 0.00068 0.00000 -0.01229 -0.01210 -2.04275 D30 2.20298 -0.00104 0.00000 -0.03621 -0.03617 2.16681 D31 0.26200 0.00038 0.00000 -0.02028 -0.02029 0.24171 Item Value Threshold Converged? Maximum Force 0.003502 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.056551 0.001800 NO RMS Displacement 0.016925 0.001200 NO Predicted change in Energy=-2.180193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221760 0.505584 -0.380632 2 6 0 0.121562 0.226215 -0.220264 3 6 0 -0.828777 2.891463 -0.238951 4 6 0 -1.691306 1.821802 -0.390511 5 1 0 -1.957909 -0.312806 -0.330895 6 1 0 -2.779538 1.989778 -0.351142 7 1 0 -1.229659 3.900356 -0.068954 8 1 0 0.450584 -0.806509 -0.039270 9 6 0 -0.026947 2.422975 1.662154 10 1 0 0.684959 3.256734 1.568272 11 1 0 -0.979693 2.672479 2.151294 12 6 0 0.434453 1.119002 1.674790 13 1 0 1.512768 0.917452 1.589995 14 1 0 -0.153822 0.331696 2.167889 15 1 0 0.193208 2.864833 -0.649338 16 1 0 0.897141 0.890656 -0.631762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381405 0.000000 3 C 2.422174 2.829671 0.000000 4 C 1.397498 2.421027 1.382426 0.000000 5 H 1.101885 2.151043 3.398636 2.152018 0.000000 6 H 2.151830 3.397597 2.151997 1.101824 2.444867 7 H 3.409059 3.917653 1.098850 2.153347 4.283654 8 H 2.152870 1.098878 3.918115 3.408677 2.475809 9 C 3.045808 2.896776 2.115800 2.710153 3.896840 10 H 3.873323 3.563751 2.385555 3.397424 4.830445 11 H 3.341359 3.580678 2.404995 2.773232 4.003760 12 C 2.709997 2.118065 2.898236 3.046021 3.434566 13 H 3.395681 2.385435 3.567155 3.873802 4.153186 14 H 2.768699 2.406291 3.577828 3.336118 3.148657 15 H 2.764126 2.674237 1.101626 2.169400 3.850468 16 H 2.168200 1.101061 2.671389 2.761393 3.112901 6 7 8 9 10 6 H 0.000000 7 H 2.476300 0.000000 8 H 4.283710 4.997867 0.000000 9 C 3.437699 2.574083 3.681365 0.000000 10 H 4.158372 2.600099 4.375964 1.100353 0.000000 11 H 3.157167 2.549444 4.352886 1.099652 1.858046 12 C 3.897741 3.680467 2.577955 1.383255 2.154993 13 H 4.831334 4.378440 2.598996 2.154653 2.481528 14 H 3.998642 4.346979 2.555849 2.155299 3.101442 15 H 3.113175 1.853025 3.730573 2.363621 2.305038 16 H 3.847698 3.728046 1.852250 2.909294 3.237822 11 12 13 14 15 11 H 0.000000 12 C 2.154102 0.000000 13 H 3.099603 1.100262 0.000000 14 H 2.482258 1.099575 1.858653 0.000000 15 H 3.042406 2.916796 3.247791 3.804469 0.000000 16 H 3.800368 2.363558 2.305628 3.042204 2.095998 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 -1.256649 -0.696702 0.285220 2 6 0 -0.385900 -1.413392 -0.512547 3 6 0 -0.379475 1.416271 -0.510289 4 6 0 -1.254111 0.700793 0.286080 5 1 0 -1.844900 -1.219913 1.056169 6 1 0 -1.842856 1.224953 1.055918 7 1 0 -0.266239 2.499685 -0.365843 8 1 0 -0.278962 -2.498160 -0.373359 9 6 0 1.455779 0.688383 0.250389 10 1 0 1.999022 1.234618 -0.535290 11 1 0 1.311394 1.239715 1.190825 12 6 0 1.453168 -0.694865 0.254101 13 1 0 1.993659 -1.246897 -0.529293 14 1 0 1.300600 -1.242515 1.195305 15 1 0 -0.083351 1.050790 -1.506438 16 1 0 -0.085245 -1.045207 -1.505715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758586 3.8626446 2.4548724 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 142.2111170265 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=883512. SCF Done: E(RAM1) = 0.111663536412 A.U. after 14 cycles Convg = 0.4400D-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 -0.000817629 0.000591442 0.000032818 2 6 0.000940940 0.000184358 0.000444381 3 6 0.000534478 -0.000514911 0.000278597 4 6 0.000185625 -0.000179696 0.000034867 5 1 -0.000025812 0.000005973 -0.000194017 6 1 -0.000003337 0.000037924 -0.000009071 7 1 -0.000025405 0.000010008 -0.000050126 8 1 -0.000030112 -0.000000985 0.000101995 9 6 -0.000148551 0.000354894 0.000127511 10 1 0.000065618 -0.000020260 0.000202904 11 1 -0.000124249 0.000049299 -0.000207337 12 6 0.000191686 -0.000297767 -0.000509442 13 1 0.000065290 -0.000040897 0.000275157 14 1 -0.000000635 0.000021375 -0.000067612 15 1 -0.000612573 -0.000031892 -0.000116856 16 1 -0.000195336 -0.000168864 -0.000343770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940940 RMS 0.000295961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000708894 RMS 0.000190644 Search for a saddle point. Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20059 0.00415 0.01195 0.01752 0.02291 Eigenvalues --- 0.02461 0.02592 0.02813 0.03124 0.03692 Eigenvalues --- 0.03718 0.05609 0.06230 0.06482 0.07081 Eigenvalues --- 0.08062 0.08503 0.09953 0.10512 0.10743 Eigenvalues --- 0.11133 0.11649 0.11749 0.14619 0.16570 Eigenvalues --- 0.18567 0.19091 0.21408 0.37462 0.38435 Eigenvalues --- 0.39439 0.39915 0.40694 0.41394 0.41631 Eigenvalues --- 0.41971 0.42098 0.46786 0.56373 0.72981 Eigenvalues --- 0.73201 0.85579 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 D18 1 0.42613 0.41997 0.23462 -0.22495 0.22007 D20 R13 D24 D2 R2 1 -0.20187 0.19863 0.18804 0.18166 0.18025 RFO step: Lambda0=4.424146868D-06 Lambda=-1.78005904D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00440867 RMS(Int)= 0.00001311 Iteration 2 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00071 0.00000 0.00082 0.00082 2.61130 R2 2.64089 -0.00057 0.00000 -0.00003 -0.00003 2.64086 R3 2.08226 0.00000 0.00000 0.00001 0.00001 2.08227 R4 2.07658 0.00001 0.00000 0.00008 0.00008 2.07665 R5 2.08070 -0.00012 0.00000 0.00046 0.00046 2.08116 R6 2.61241 -0.00035 0.00000 -0.00095 -0.00095 2.61146 R7 2.07653 0.00001 0.00000 0.00012 0.00012 2.07665 R8 2.08177 -0.00044 0.00000 -0.00092 -0.00092 2.08085 R9 2.08214 0.00001 0.00000 0.00004 0.00004 2.08218 R10 2.07937 0.00001 0.00000 -0.00020 -0.00020 2.07916 R11 2.07804 0.00003 0.00000 0.00008 0.00008 2.07812 R12 2.61397 0.00033 0.00000 -0.00060 -0.00060 2.61337 R13 4.46660 -0.00011 0.00000 0.00821 0.00821 4.47480 R14 2.07919 0.00005 0.00000 -0.00020 -0.00020 2.07900 R15 2.07790 -0.00005 0.00000 -0.00001 -0.00001 2.07788 R16 4.46648 -0.00009 0.00000 0.00849 0.00848 4.47496 A1 2.11533 -0.00010 0.00000 0.00044 0.00043 2.11576 A2 2.08773 0.00010 0.00000 0.00024 0.00024 2.08797 A3 2.06618 0.00000 0.00000 -0.00042 -0.00041 2.06577 A4 2.09479 -0.00002 0.00000 -0.00040 -0.00040 2.09439 A5 2.11712 0.00000 0.00000 -0.00004 -0.00005 2.11707 A6 2.00179 0.00000 0.00000 -0.00046 -0.00046 2.00133 A7 2.09411 -0.00013 0.00000 0.00044 0.00044 2.09455 A8 2.11680 0.00020 0.00000 -0.00126 -0.00126 2.11553 A9 2.00234 -0.00011 0.00000 -0.00010 -0.00009 2.00224 A10 2.11571 -0.00014 0.00000 -0.00082 -0.00083 2.11488 A11 2.06596 0.00009 0.00000 0.00044 0.00044 2.06641 A12 2.08788 0.00004 0.00000 0.00042 0.00042 2.08830 A13 2.01150 -0.00003 0.00000 0.00048 0.00048 2.01198 A14 2.09354 -0.00018 0.00000 0.00002 0.00002 2.09357 A15 1.28143 0.00027 0.00000 0.00510 0.00511 1.28653 A16 2.09304 0.00022 0.00000 0.00153 0.00151 2.09455 A17 2.06381 -0.00016 0.00000 -0.00452 -0.00453 2.05929 A18 1.72550 -0.00020 0.00000 -0.00423 -0.00424 1.72127 A19 2.09311 0.00001 0.00000 0.00110 0.00110 2.09421 A20 2.09510 0.00000 0.00000 0.00019 0.00019 2.09529 A21 1.71879 0.00002 0.00000 0.00422 0.00422 1.72301 A22 2.01278 -0.00004 0.00000 -0.00051 -0.00051 2.01226 A23 1.28204 0.00017 0.00000 0.00065 0.00065 1.28269 A24 2.06370 -0.00008 0.00000 -0.00658 -0.00658 2.05712 A25 1.10828 -0.00046 0.00000 -0.00123 -0.00123 1.10705 A26 1.11040 -0.00063 0.00000 -0.00155 -0.00155 1.10885 D1 2.95478 -0.00014 0.00000 -0.00296 -0.00296 2.95182 D2 -0.59937 -0.00019 0.00000 -0.00564 -0.00564 -0.60500 D3 -0.00530 -0.00012 0.00000 -0.00457 -0.00457 -0.00987 D4 2.72373 -0.00017 0.00000 -0.00724 -0.00724 2.71649 D5 -0.00105 0.00000 0.00000 0.00036 0.00036 -0.00069 D6 -2.96533 0.00004 0.00000 0.00010 0.00010 -2.96522 D7 2.96121 0.00000 0.00000 0.00201 0.00201 2.96322 D8 -0.00306 0.00004 0.00000 0.00176 0.00176 -0.00131 D9 1.74706 -0.00003 0.00000 0.00336 0.00336 1.75042 D10 -1.78660 -0.00008 0.00000 0.00082 0.00082 -1.78578 D11 -2.95004 0.00002 0.00000 -0.00180 -0.00180 -2.95184 D12 0.01205 -0.00002 0.00000 -0.00154 -0.00154 0.01050 D13 0.60528 0.00016 0.00000 0.00080 0.00080 0.60608 D14 -2.71582 0.00012 0.00000 0.00106 0.00106 -2.71477 D15 -1.74977 -0.00008 0.00000 -0.00146 -0.00146 -1.75123 D16 1.78526 0.00006 0.00000 0.00088 0.00088 1.78613 D17 -0.00098 0.00006 0.00000 -0.00412 -0.00412 -0.00510 D18 2.69653 -0.00005 0.00000 -0.00226 -0.00225 2.69428 D19 -1.32283 -0.00014 0.00000 -0.00724 -0.00723 -1.33007 D20 -2.69082 0.00003 0.00000 -0.00933 -0.00934 -2.70016 D21 0.00669 -0.00008 0.00000 -0.00746 -0.00747 -0.00077 D22 2.27052 -0.00017 0.00000 -0.01244 -0.01245 2.25807 D23 1.32390 0.00026 0.00000 -0.00058 -0.00058 1.32331 D24 -2.26178 0.00015 0.00000 0.00129 0.00129 -2.26049 D25 0.00205 0.00006 0.00000 -0.00369 -0.00369 -0.00165 D26 -2.17369 0.00004 0.00000 0.00686 0.00686 -2.16683 D27 -0.25034 0.00015 0.00000 0.01031 0.01029 -0.24005 D28 2.03715 0.00017 0.00000 0.00569 0.00570 2.04285 D29 -2.04275 -0.00004 0.00000 0.00614 0.00615 -2.03660 D30 2.16681 -0.00004 0.00000 0.00607 0.00608 2.17289 D31 0.24171 -0.00008 0.00000 0.00558 0.00558 0.24729 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.015033 0.001800 NO RMS Displacement 0.004410 0.001200 NO Predicted change in Energy=-6.693805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223133 0.506380 -0.380499 2 6 0 0.120259 0.225306 -0.219940 3 6 0 -0.827681 2.890850 -0.239323 4 6 0 -1.691647 1.822946 -0.390521 5 1 0 -1.960334 -0.311168 -0.332386 6 1 0 -2.779694 1.992259 -0.351204 7 1 0 -1.226515 3.900901 -0.070975 8 1 0 0.447365 -0.807571 -0.036131 9 6 0 -0.027893 2.422865 1.665521 10 1 0 0.680880 3.259651 1.576227 11 1 0 -0.985214 2.667799 2.148089 12 6 0 0.438515 1.120989 1.675395 13 1 0 1.517201 0.922638 1.589146 14 1 0 -0.146834 0.330081 2.166190 15 1 0 0.193220 2.861577 -0.650920 16 1 0 0.896771 0.886209 -0.635996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381840 0.000000 3 C 2.421159 2.829149 0.000000 4 C 1.397481 2.421684 1.381925 0.000000 5 H 1.101891 2.151584 3.397717 2.151747 0.000000 6 H 2.152110 3.398393 2.151822 1.101843 2.444889 7 H 3.408606 3.917396 1.098915 2.153220 4.283498 8 H 2.153049 1.098918 3.917314 3.408898 2.476126 9 C 3.047575 2.899340 2.118278 2.712063 3.898833 10 H 3.877440 3.570400 2.389140 3.400162 4.834207 11 H 3.334981 3.577066 2.402978 2.767194 3.997232 12 C 2.713949 2.120337 2.898586 3.049318 3.440456 13 H 3.400324 2.389668 3.565898 3.876383 4.160267 14 H 2.770402 2.403317 3.578769 3.339441 3.153232 15 H 2.761545 2.672263 1.101139 2.167783 3.847800 16 H 2.168764 1.101302 2.673886 2.763628 3.112706 6 7 8 9 10 6 H 0.000000 7 H 2.476652 0.000000 8 H 4.283950 4.997280 0.000000 9 C 3.438751 2.576181 3.682011 0.000000 10 H 4.158947 2.600506 4.381384 1.100246 0.000000 11 H 3.150076 2.550101 4.347562 1.099695 1.858274 12 C 3.901677 3.681039 2.578516 1.382937 2.154634 13 H 4.834496 4.376532 2.603786 2.154955 2.482182 14 H 4.004006 4.349872 2.549028 2.155125 3.100895 15 H 3.111873 1.852614 3.728968 2.367964 2.314402 16 H 3.849785 3.730410 1.852213 2.917755 3.251732 11 12 13 14 15 11 H 0.000000 12 C 2.154777 0.000000 13 H 3.101627 1.100158 0.000000 14 H 2.483573 1.099567 1.858256 0.000000 15 H 3.043141 2.915743 3.245043 3.802659 0.000000 16 H 3.803559 2.368047 2.310307 3.041486 2.096970 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 -1.256393 -0.697851 0.286286 2 6 0 -0.384510 -1.414947 -0.510629 3 6 0 -0.382297 1.414201 -0.511963 4 6 0 -1.255829 0.699629 0.285562 5 1 0 -1.845384 -1.220619 1.056979 6 1 0 -1.845176 1.224268 1.054642 7 1 0 -0.270823 2.498303 -0.370860 8 1 0 -0.274617 -2.498974 -0.367696 9 6 0 1.456024 0.691173 0.252830 10 1 0 2.000563 1.241904 -0.528652 11 1 0 1.301810 1.239962 1.193243 12 6 0 1.457323 -0.691762 0.251267 13 1 0 1.998652 -1.240272 -0.533874 14 1 0 1.304955 -1.243607 1.190042 15 1 0 -0.087658 1.046677 -1.507262 16 1 0 -0.088231 -1.050293 -1.506678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768356 3.8559114 2.4522988 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 142.1852318039 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=883512. SCF Done: E(RAM1) = 0.111656696055 A.U. after 12 cycles Convg = 0.4172D-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 0.000053636 -0.000003078 0.000128449 2 6 0.000232357 0.000177283 -0.000229851 3 6 0.000198110 -0.000006864 -0.000234985 4 6 0.000108834 0.000000632 0.000098439 5 1 0.000022017 -0.000017306 -0.000033456 6 1 0.000009082 -0.000002146 0.000018674 7 1 -0.000004836 -0.000036250 0.000045013 8 1 -0.000044532 0.000020862 0.000078451 9 6 0.000025055 -0.000031394 0.000115513 10 1 -0.000009948 0.000036755 0.000001669 11 1 0.000023170 -0.000016440 -0.000043646 12 6 -0.000099698 -0.000001633 -0.000221474 13 1 0.000058918 0.000008692 0.000142573 14 1 -0.000037298 0.000007556 -0.000042251 15 1 -0.000183211 -0.000012990 0.000095467 16 1 -0.000351657 -0.000123676 0.000081415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351657 RMS 0.000110077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327286 RMS 0.000079896 Search for a saddle point. Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 18 19 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 --- -0.19279 0.00364 0.01154 0.01399 0.01819 Eigenvalues --- 0.02439 0.02501 0.02666 0.03115 0.03696 Eigenvalues --- 0.03735 0.05260 0.06214 0.06290 0.07056 Eigenvalues --- 0.07973 0.08471 0.09927 0.10497 0.10679 Eigenvalues --- 0.11125 0.11635 0.11755 0.14603 0.16143 Eigenvalues --- 0.18564 0.19099 0.21395 0.37497 0.38439 Eigenvalues --- 0.39401 0.39916 0.40697 0.41392 0.41631 Eigenvalues --- 0.41966 0.42099 0.46775 0.56360 0.72999 Eigenvalues --- 0.73226 0.85440 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 D18 1 0.43066 0.42587 -0.22653 0.22260 0.22059 D20 R13 D2 D13 R2 1 -0.19564 0.19084 0.18841 -0.18210 0.18023 RFO step: Lambda0=3.653527568D-07 Lambda=-6.31279851D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309974 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00018 0.00000 -0.00016 -0.00016 2.61114 R2 2.64086 -0.00009 0.00000 0.00016 0.00016 2.64102 R3 2.08227 0.00000 0.00000 -0.00010 -0.00010 2.08217 R4 2.07665 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R5 2.08116 -0.00033 0.00000 -0.00168 -0.00168 2.07948 R6 2.61146 -0.00008 0.00000 -0.00012 -0.00012 2.61134 R7 2.07665 -0.00002 0.00000 -0.00004 -0.00004 2.07660 R8 2.08085 -0.00024 0.00000 -0.00103 -0.00103 2.07982 R9 2.08218 -0.00001 0.00000 -0.00006 -0.00006 2.08212 R10 2.07916 0.00002 0.00000 -0.00025 -0.00025 2.07892 R11 2.07812 -0.00004 0.00000 0.00007 0.00007 2.07819 R12 2.61337 -0.00003 0.00000 -0.00021 -0.00021 2.61316 R13 4.47480 0.00000 0.00000 0.00402 0.00403 4.47883 R14 2.07900 0.00005 0.00000 -0.00009 -0.00009 2.07891 R15 2.07788 0.00000 0.00000 0.00011 0.00011 2.07799 R16 4.47496 -0.00004 0.00000 0.00317 0.00317 4.47813 A1 2.11576 -0.00010 0.00000 -0.00100 -0.00100 2.11476 A2 2.08797 0.00002 0.00000 0.00051 0.00051 2.08849 A3 2.06577 0.00007 0.00000 0.00063 0.00064 2.06640 A4 2.09439 -0.00005 0.00000 0.00070 0.00070 2.09509 A5 2.11707 0.00006 0.00000 -0.00141 -0.00141 2.11566 A6 2.00133 0.00002 0.00000 0.00202 0.00202 2.00335 A7 2.09455 -0.00005 0.00000 0.00033 0.00033 2.09488 A8 2.11553 0.00011 0.00000 0.00064 0.00063 2.11616 A9 2.00224 -0.00002 0.00000 0.00057 0.00057 2.00282 A10 2.11488 -0.00001 0.00000 -0.00017 -0.00018 2.11471 A11 2.06641 0.00000 0.00000 0.00007 0.00007 2.06648 A12 2.08830 0.00000 0.00000 0.00009 0.00010 2.08840 A13 2.01198 -0.00002 0.00000 -0.00098 -0.00098 2.01100 A14 2.09357 0.00001 0.00000 0.00247 0.00247 2.09604 A15 1.28653 0.00003 0.00000 0.00272 0.00272 1.28926 A16 2.09455 0.00001 0.00000 -0.00029 -0.00030 2.09425 A17 2.05929 0.00001 0.00000 -0.00273 -0.00273 2.05656 A18 1.72127 -0.00005 0.00000 -0.00148 -0.00148 1.71978 A19 2.09421 -0.00007 0.00000 0.00007 0.00006 2.09428 A20 2.09529 0.00003 0.00000 -0.00121 -0.00121 2.09409 A21 1.72301 0.00001 0.00000 -0.00104 -0.00104 1.72197 A22 2.01226 0.00001 0.00000 0.00062 0.00063 2.01289 A23 1.28269 0.00010 0.00000 0.00477 0.00477 1.28746 A24 2.05712 -0.00006 0.00000 -0.00152 -0.00152 2.05560 A25 1.10705 -0.00021 0.00000 -0.00005 -0.00005 1.10700 A26 1.10885 -0.00021 0.00000 -0.00159 -0.00159 1.10726 D1 2.95182 -0.00007 0.00000 -0.00201 -0.00201 2.94981 D2 -0.60500 0.00002 0.00000 0.00216 0.00216 -0.60284 D3 -0.00987 -0.00008 0.00000 -0.00306 -0.00306 -0.01293 D4 2.71649 0.00001 0.00000 0.00111 0.00111 2.71760 D5 -0.00069 -0.00001 0.00000 0.00048 0.00048 -0.00021 D6 -2.96522 0.00001 0.00000 0.00054 0.00054 -2.96468 D7 2.96322 -0.00001 0.00000 0.00152 0.00152 2.96474 D8 -0.00131 0.00001 0.00000 0.00158 0.00158 0.00027 D9 1.75042 -0.00008 0.00000 -0.00160 -0.00160 1.74881 D10 -1.78578 -0.00001 0.00000 0.00212 0.00212 -1.78366 D11 -2.95184 0.00006 0.00000 0.00046 0.00046 -2.95138 D12 0.01050 0.00004 0.00000 0.00040 0.00040 0.01090 D13 0.60608 -0.00005 0.00000 -0.00398 -0.00398 0.60210 D14 -2.71477 -0.00007 0.00000 -0.00404 -0.00404 -2.71881 D15 -1.75123 0.00011 0.00000 0.00308 0.00308 -1.74815 D16 1.78613 0.00001 0.00000 -0.00108 -0.00108 1.78505 D17 -0.00510 0.00007 0.00000 0.00247 0.00247 -0.00264 D18 2.69428 0.00001 0.00000 0.00129 0.00129 2.69557 D19 -1.33007 -0.00005 0.00000 -0.00246 -0.00246 -1.33253 D20 -2.70016 0.00004 0.00000 -0.00031 -0.00031 -2.70047 D21 -0.00077 -0.00002 0.00000 -0.00149 -0.00149 -0.00227 D22 2.25807 -0.00007 0.00000 -0.00524 -0.00524 2.25282 D23 1.32331 0.00007 0.00000 0.00482 0.00482 1.32813 D24 -2.26049 0.00001 0.00000 0.00364 0.00364 -2.25685 D25 -0.00165 -0.00004 0.00000 -0.00011 -0.00011 -0.00176 D26 -2.16683 0.00004 0.00000 0.00358 0.00358 -2.16325 D27 -0.24005 0.00003 0.00000 0.00402 0.00401 -0.23604 D28 2.04285 0.00001 0.00000 0.00060 0.00061 2.04345 D29 -2.03660 -0.00012 0.00000 -0.00372 -0.00372 -2.04032 D30 2.17289 -0.00005 0.00000 -0.00411 -0.00411 2.16878 D31 0.24729 -0.00010 0.00000 -0.00716 -0.00716 0.24013 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010390 0.001800 NO RMS Displacement 0.003101 0.001200 NO Predicted change in Energy=-2.972942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222825 0.506227 -0.378636 2 6 0 0.121171 0.226392 -0.221730 3 6 0 -0.826246 2.890649 -0.241670 4 6 0 -1.691111 1.822965 -0.388622 5 1 0 -1.959543 -0.311560 -0.328486 6 1 0 -2.778932 1.992642 -0.345706 7 1 0 -1.223745 3.901097 -0.072695 8 1 0 0.450178 -0.805458 -0.035790 9 6 0 -0.027861 2.422293 1.665697 10 1 0 0.679435 3.260438 1.579079 11 1 0 -0.987246 2.666311 2.144703 12 6 0 0.437695 1.120223 1.674456 13 1 0 1.516557 0.921365 1.592229 14 1 0 -0.150577 0.329569 2.162282 15 1 0 0.194084 2.859678 -0.653093 16 1 0 0.894231 0.888880 -0.639342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381757 0.000000 3 C 2.421054 2.827767 0.000000 4 C 1.397565 2.421005 1.381860 0.000000 5 H 1.101837 2.151781 3.397947 2.152177 0.000000 6 H 2.152204 3.397883 2.151796 1.101811 2.445616 7 H 3.408628 3.915925 1.098892 2.153341 4.284076 8 H 2.153370 1.098878 3.915719 3.408550 2.477169 9 C 3.046071 2.899409 2.120101 2.710318 3.896424 10 H 3.877746 3.572115 2.391432 3.399656 4.833443 11 H 3.329970 3.575164 2.402296 2.761231 3.991208 12 C 2.710997 2.120057 2.898879 3.046630 3.436354 13 H 3.400126 2.391764 3.567911 3.876311 4.158428 14 H 2.763547 2.401668 3.576960 3.333255 3.144413 15 H 2.760740 2.669379 1.100591 2.167643 3.847106 16 H 2.167099 1.100415 2.669319 2.760320 3.111546 6 7 8 9 10 6 H 0.000000 7 H 2.476964 0.000000 8 H 4.283989 4.995502 0.000000 9 C 3.434929 2.576627 3.679940 0.000000 10 H 4.156008 2.600172 4.380852 1.100116 0.000000 11 H 3.141036 2.549016 4.344412 1.099733 1.857617 12 C 3.897289 3.680514 2.575527 1.382826 2.155935 13 H 4.832644 4.377217 2.601831 2.154857 2.484393 14 H 3.995506 4.347715 2.545725 2.154332 3.101457 15 H 3.112084 1.852473 3.725569 2.370095 2.319216 16 H 3.846641 3.725636 1.852631 2.918016 3.254507 11 12 13 14 15 11 H 0.000000 12 C 2.154525 0.000000 13 H 3.101466 1.100113 0.000000 14 H 2.482073 1.099623 1.858633 0.000000 15 H 3.043122 2.915910 3.247685 3.800865 0.000000 16 H 3.801332 2.369727 2.316949 3.041965 2.091516 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 -1.254668 -0.698239 0.287740 2 6 0 -0.385068 -1.413996 -0.512723 3 6 0 -0.383698 1.413770 -0.513717 4 6 0 -1.254121 0.699326 0.287200 5 1 0 -1.841548 -1.221706 1.059489 6 1 0 -1.840348 1.223909 1.058652 7 1 0 -0.270977 2.497773 -0.373023 8 1 0 -0.271955 -2.497728 -0.370374 9 6 0 1.455969 0.690932 0.253068 10 1 0 2.001649 1.243712 -0.525984 11 1 0 1.297771 1.239302 1.193108 12 6 0 1.456074 -0.691892 0.251086 13 1 0 2.000332 -1.240674 -0.531775 14 1 0 1.300089 -1.242767 1.189903 15 1 0 -0.089881 1.045146 -1.508247 16 1 0 -0.092067 -1.046368 -1.507667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759823 3.8585281 2.4551565 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 142.2051881673 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=883512. SCF Done: E(RAM1) = 0.111655594516 A.U. after 12 cycles Convg = 0.4373D-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 0.000117304 -0.000213090 -0.000035689 2 6 -0.000291894 -0.000195202 -0.000016172 3 6 -0.000344090 -0.000076775 -0.000102502 4 6 0.000094635 0.000327774 -0.000026626 5 1 0.000006547 0.000004774 0.000018944 6 1 -0.000003575 0.000001579 -0.000011062 7 1 -0.000020718 -0.000026242 -0.000030299 8 1 -0.000026149 -0.000009145 -0.000098269 9 6 -0.000015459 -0.000180713 0.000237405 10 1 0.000096503 -0.000067888 -0.000102268 11 1 0.000028758 -0.000020420 0.000008459 12 6 -0.000036134 0.000432954 0.000188372 13 1 0.000027003 -0.000049064 -0.000001242 14 1 0.000045552 -0.000041125 -0.000011705 15 1 0.000100391 0.000031394 0.000013972 16 1 0.000221326 0.000081188 -0.000031319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432954 RMS 0.000134085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000464209 RMS 0.000112323 Search for a saddle point. Step number 22 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 18 19 20 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 --- -0.20454 0.00397 0.01202 0.01774 0.02343 Eigenvalues --- 0.02420 0.02530 0.02724 0.03109 0.03707 Eigenvalues --- 0.03811 0.05142 0.06234 0.06440 0.07193 Eigenvalues --- 0.07944 0.08447 0.09959 0.10567 0.10703 Eigenvalues --- 0.11131 0.11638 0.11762 0.14587 0.16755 Eigenvalues --- 0.18648 0.19116 0.21397 0.37536 0.38443 Eigenvalues --- 0.39401 0.39918 0.40704 0.41406 0.41631 Eigenvalues --- 0.41964 0.42101 0.46780 0.56337 0.73016 Eigenvalues --- 0.73267 0.85445 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 0.41533 0.40794 0.25301 0.22759 -0.22459 D18 D13 D24 D20 D2 1 0.21768 -0.20722 0.19991 -0.19597 0.18877 RFO step: Lambda0=2.555398448D-06 Lambda=-4.22277734D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204267 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61114 -0.00004 0.00000 0.00015 0.00015 2.61130 R2 2.64102 0.00026 0.00000 -0.00018 -0.00018 2.64084 R3 2.08217 -0.00001 0.00000 0.00002 0.00002 2.08219 R4 2.07658 -0.00002 0.00000 0.00000 0.00000 2.07658 R5 2.07948 0.00022 0.00000 0.00050 0.00050 2.07998 R6 2.61134 -0.00015 0.00000 0.00008 0.00008 2.61142 R7 2.07660 -0.00002 0.00000 0.00000 0.00000 2.07661 R8 2.07982 0.00013 0.00000 0.00034 0.00034 2.08015 R9 2.08212 0.00000 0.00000 0.00004 0.00004 2.08216 R10 2.07892 0.00002 0.00000 0.00021 0.00021 2.07913 R11 2.07819 -0.00003 0.00000 -0.00011 -0.00011 2.07808 R12 2.61316 -0.00025 0.00000 0.00021 0.00021 2.61337 R13 4.47883 0.00013 0.00000 -0.00218 -0.00218 4.47665 R14 2.07891 0.00004 0.00000 0.00017 0.00017 2.07908 R15 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07798 R16 4.47813 0.00018 0.00000 -0.00204 -0.00204 4.47609 A1 2.11476 0.00008 0.00000 0.00035 0.00035 2.11512 A2 2.08849 -0.00004 0.00000 -0.00031 -0.00031 2.08818 A3 2.06640 -0.00002 0.00000 -0.00008 -0.00008 2.06632 A4 2.09509 0.00000 0.00000 -0.00063 -0.00063 2.09446 A5 2.11566 -0.00010 0.00000 0.00052 0.00052 2.11617 A6 2.00335 0.00007 0.00000 -0.00059 -0.00059 2.00276 A7 2.09488 0.00001 0.00000 -0.00052 -0.00052 2.09435 A8 2.11616 -0.00013 0.00000 -0.00006 -0.00006 2.11610 A9 2.00282 0.00010 0.00000 -0.00019 -0.00020 2.00262 A10 2.11471 0.00011 0.00000 0.00032 0.00032 2.11503 A11 2.06648 -0.00005 0.00000 -0.00010 -0.00010 2.06637 A12 2.08840 -0.00005 0.00000 -0.00020 -0.00020 2.08820 A13 2.01100 0.00008 0.00000 0.00080 0.00080 2.01180 A14 2.09604 -0.00004 0.00000 -0.00178 -0.00177 2.09426 A15 1.28926 -0.00005 0.00000 -0.00209 -0.00209 1.28717 A16 2.09425 -0.00004 0.00000 0.00028 0.00028 2.09453 A17 2.05656 -0.00002 0.00000 0.00096 0.00096 2.05751 A18 1.71978 0.00006 0.00000 0.00178 0.00178 1.72157 A19 2.09428 0.00010 0.00000 -0.00031 -0.00031 2.09397 A20 2.09409 -0.00004 0.00000 0.00045 0.00045 2.09453 A21 1.72197 0.00005 0.00000 -0.00032 -0.00032 1.72165 A22 2.01289 -0.00005 0.00000 -0.00037 -0.00037 2.01252 A23 1.28746 -0.00004 0.00000 -0.00128 -0.00128 1.28618 A24 2.05560 -0.00001 0.00000 0.00173 0.00173 2.05733 A25 1.10700 0.00044 0.00000 -0.00004 -0.00004 1.10696 A26 1.10726 0.00046 0.00000 0.00026 0.00027 1.10752 D1 2.94981 0.00012 0.00000 0.00111 0.00111 2.95093 D2 -0.60284 0.00006 0.00000 -0.00101 -0.00101 -0.60385 D3 -0.01293 0.00007 0.00000 0.00134 0.00134 -0.01160 D4 2.71760 0.00001 0.00000 -0.00078 -0.00078 2.71681 D5 -0.00021 0.00001 0.00000 0.00006 0.00006 -0.00015 D6 -2.96468 -0.00005 0.00000 -0.00005 -0.00005 -2.96473 D7 2.96474 0.00005 0.00000 -0.00018 -0.00018 2.96455 D8 0.00027 0.00000 0.00000 -0.00029 -0.00029 -0.00003 D9 1.74881 0.00008 0.00000 0.00053 0.00053 1.74934 D10 -1.78366 0.00000 0.00000 -0.00151 -0.00151 -1.78517 D11 -2.95138 -0.00009 0.00000 0.00019 0.00019 -2.95118 D12 0.01090 -0.00003 0.00000 0.00032 0.00032 0.01122 D13 0.60210 -0.00004 0.00000 0.00244 0.00244 0.60454 D14 -2.71881 0.00002 0.00000 0.00256 0.00256 -2.71624 D15 -1.74815 -0.00011 0.00000 -0.00166 -0.00166 -1.74981 D16 1.78505 -0.00005 0.00000 0.00055 0.00056 1.78560 D17 -0.00264 0.00002 0.00000 0.00139 0.00139 -0.00125 D18 2.69557 0.00004 0.00000 0.00071 0.00071 2.69628 D19 -1.33253 0.00004 0.00000 0.00305 0.00305 -1.32948 D20 -2.70047 0.00000 0.00000 0.00296 0.00296 -2.69751 D21 -0.00227 0.00002 0.00000 0.00228 0.00228 0.00002 D22 2.25282 0.00002 0.00000 0.00462 0.00462 2.25744 D23 1.32813 -0.00001 0.00000 -0.00005 -0.00005 1.32808 D24 -2.25685 0.00001 0.00000 -0.00073 -0.00073 -2.25758 D25 -0.00176 0.00001 0.00000 0.00161 0.00161 -0.00015 D26 -2.16325 -0.00013 0.00000 -0.00478 -0.00478 -2.16803 D27 -0.23604 -0.00006 0.00000 -0.00493 -0.00493 -0.24097 D28 2.04345 -0.00007 0.00000 -0.00247 -0.00246 2.04099 D29 -2.04032 0.00014 0.00000 -0.00033 -0.00033 -2.04065 D30 2.16878 0.00005 0.00000 -0.00007 -0.00007 2.16872 D31 0.24013 0.00012 0.00000 0.00113 0.00113 0.24126 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.005682 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-8.336506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222504 0.506118 -0.379527 2 6 0 0.121364 0.226274 -0.220837 3 6 0 -0.827468 2.890849 -0.240366 4 6 0 -1.691329 1.822567 -0.389271 5 1 0 -1.958993 -0.311976 -0.330822 6 1 0 -2.779329 1.991618 -0.347899 7 1 0 -1.226516 3.900646 -0.071142 8 1 0 0.449629 -0.806057 -0.036262 9 6 0 -0.027186 2.422794 1.665097 10 1 0 0.682441 3.258862 1.576117 11 1 0 -0.984688 2.669036 2.146588 12 6 0 0.436985 1.120118 1.674754 13 1 0 1.515745 0.920332 1.592254 14 1 0 -0.151311 0.330298 2.163887 15 1 0 0.192865 2.861758 -0.652393 16 1 0 0.895559 0.888473 -0.637502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.421231 2.828537 0.000000 4 C 1.397472 2.421234 1.381902 0.000000 5 H 1.101847 2.151673 3.398032 2.152054 0.000000 6 H 2.152073 3.398030 2.151730 1.101833 2.445361 7 H 3.408509 3.916656 1.098893 2.153060 4.283706 8 H 2.153059 1.098878 3.916599 3.408516 2.476357 9 C 3.046789 2.898882 2.119037 2.711102 3.898018 10 H 3.876978 3.569375 2.390580 3.400070 4.833681 11 H 3.334071 3.577029 2.402388 2.765218 3.996657 12 C 2.711267 2.119396 2.898623 3.046859 3.437141 13 H 3.399632 2.390254 3.568205 3.876311 4.158198 14 H 2.765379 2.402515 3.576876 3.334236 3.147030 15 H 2.761659 2.671540 1.100769 2.167796 3.847920 16 H 2.167703 1.100679 2.671339 2.761546 3.111848 6 7 8 9 10 6 H 0.000000 7 H 2.476330 0.000000 8 H 4.283722 4.996372 0.000000 9 C 3.436912 2.576231 3.680687 0.000000 10 H 4.158317 2.601820 4.379216 1.100226 0.000000 11 H 3.146760 2.548268 4.347226 1.099672 1.858131 12 C 3.898117 3.680587 2.576409 1.382936 2.155041 13 H 4.833168 4.378259 2.601746 2.154840 2.482615 14 H 3.996940 4.347275 2.548153 2.154701 3.101145 15 H 3.111880 1.852507 3.728057 2.368939 2.315952 16 H 3.847805 3.727888 1.852505 2.916773 3.250273 11 12 13 14 15 11 H 0.000000 12 C 2.154745 0.000000 13 H 3.101197 1.100203 0.000000 14 H 2.482843 1.099617 1.858489 0.000000 15 H 3.042707 2.916936 3.249244 3.802391 0.000000 16 H 3.802222 2.368645 2.314618 3.042249 2.094721 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 -1.255618 -0.697681 0.286725 2 6 0 -0.385029 -1.414034 -0.512268 3 6 0 -0.382413 1.414502 -0.512370 4 6 0 -1.254428 0.699790 0.286648 5 1 0 -1.843984 -1.221062 1.057417 6 1 0 -1.841898 1.224298 1.057236 7 1 0 -0.269948 2.498357 -0.370334 8 1 0 -0.274198 -2.498013 -0.369997 9 6 0 1.456438 0.690295 0.252137 10 1 0 2.001723 1.239935 -0.529564 11 1 0 1.301944 1.240310 1.191762 12 6 0 1.455422 -0.692641 0.252042 13 1 0 1.999004 -1.242678 -0.530532 14 1 0 1.300114 -1.242533 1.191540 15 1 0 -0.088695 1.047363 -1.507675 16 1 0 -0.090290 -1.047357 -1.507341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762744 3.8585870 2.4542666 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 142.2005104847 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=883512. SCF Done: E(RAM1) = 0.111654734174 A.U. after 11 cycles Convg = 0.5185D-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 -0.000033185 -0.000004263 -0.000016007 2 6 -0.000030925 -0.000016726 0.000062539 3 6 -0.000021970 -0.000017720 0.000007472 4 6 0.000022257 0.000011932 0.000002866 5 1 -0.000000153 0.000000768 -0.000001640 6 1 -0.000003466 -0.000000057 0.000000738 7 1 -0.000001156 -0.000001988 -0.000003167 8 1 -0.000002010 -0.000007403 -0.000018224 9 6 -0.000019763 0.000017915 0.000022941 10 1 0.000006396 -0.000005993 -0.000008491 11 1 0.000011585 -0.000011373 -0.000016136 12 6 0.000000940 0.000053934 -0.000052967 13 1 0.000011486 -0.000027365 0.000056133 14 1 0.000018718 -0.000011197 -0.000009411 15 1 0.000002022 -0.000003572 0.000011966 16 1 0.000039224 0.000023108 -0.000038614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062539 RMS 0.000022541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066384 RMS 0.000013550 Search for a saddle point. Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 18 19 20 21 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 --- -0.19891 0.00297 0.01232 0.01786 0.02343 Eigenvalues --- 0.02409 0.02529 0.02729 0.03120 0.03693 Eigenvalues --- 0.03822 0.05042 0.06229 0.06609 0.07189 Eigenvalues --- 0.07907 0.08420 0.09982 0.10566 0.10766 Eigenvalues --- 0.11121 0.11617 0.11766 0.14563 0.17102 Eigenvalues --- 0.18643 0.19120 0.21404 0.37614 0.38445 Eigenvalues --- 0.39399 0.39920 0.40704 0.41412 0.41631 Eigenvalues --- 0.41958 0.42102 0.46778 0.56333 0.73023 Eigenvalues --- 0.73292 0.85459 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 0.41176 0.39939 0.25917 0.23942 -0.22315 D13 D18 D2 D20 D24 1 -0.22096 0.22082 0.19882 -0.19606 0.18684 RFO step: Lambda0=1.093417981D-09 Lambda=-1.64967437D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075099 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 0.00002 0.00000 0.00005 0.00005 2.61135 R2 2.64084 -0.00001 0.00000 -0.00001 -0.00001 2.64083 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R5 2.07998 0.00007 0.00000 0.00018 0.00018 2.08016 R6 2.61142 -0.00001 0.00000 -0.00004 -0.00004 2.61138 R7 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R8 2.08015 0.00002 0.00000 0.00007 0.00007 2.08022 R9 2.08216 0.00000 0.00000 0.00001 0.00001 2.08218 R10 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 R11 2.07808 -0.00002 0.00000 -0.00006 -0.00006 2.07802 R12 2.61337 0.00000 0.00000 0.00001 0.00001 2.61338 R13 4.47665 -0.00002 0.00000 -0.00009 -0.00009 4.47656 R14 2.07908 0.00001 0.00000 0.00003 0.00003 2.07911 R15 2.07798 -0.00001 0.00000 0.00003 0.00003 2.07800 R16 4.47609 0.00001 0.00000 -0.00004 -0.00004 4.47605 A1 2.11512 -0.00001 0.00000 -0.00005 -0.00005 2.11507 A2 2.08818 0.00000 0.00000 -0.00001 -0.00001 2.08817 A3 2.06632 0.00000 0.00000 0.00006 0.00006 2.06638 A4 2.09446 0.00000 0.00000 -0.00015 -0.00015 2.09432 A5 2.11617 0.00000 0.00000 -0.00007 -0.00007 2.11610 A6 2.00276 0.00000 0.00000 -0.00004 -0.00004 2.00272 A7 2.09435 -0.00001 0.00000 0.00000 0.00000 2.09435 A8 2.11610 0.00001 0.00000 -0.00007 -0.00007 2.11603 A9 2.00262 0.00000 0.00000 0.00004 0.00004 2.00266 A10 2.11503 0.00001 0.00000 0.00002 0.00002 2.11505 A11 2.06637 -0.00001 0.00000 -0.00002 -0.00002 2.06636 A12 2.08820 0.00000 0.00000 0.00002 0.00002 2.08821 A13 2.01180 0.00001 0.00000 0.00020 0.00020 2.01200 A14 2.09426 -0.00001 0.00000 -0.00011 -0.00011 2.09415 A15 1.28717 0.00000 0.00000 -0.00012 -0.00012 1.28704 A16 2.09453 0.00000 0.00000 -0.00004 -0.00004 2.09449 A17 2.05751 -0.00001 0.00000 -0.00050 -0.00050 2.05701 A18 1.72157 0.00000 0.00000 0.00046 0.00046 1.72202 A19 2.09397 0.00002 0.00000 0.00036 0.00036 2.09432 A20 2.09453 0.00000 0.00000 -0.00001 -0.00001 2.09453 A21 1.72165 0.00000 0.00000 -0.00047 -0.00047 1.72118 A22 2.01252 -0.00003 0.00000 -0.00052 -0.00052 2.01200 A23 1.28618 0.00003 0.00000 0.00089 0.00089 1.28707 A24 2.05733 -0.00001 0.00000 0.00015 0.00015 2.05748 A25 1.10696 0.00001 0.00000 0.00006 0.00006 1.10702 A26 1.10752 0.00001 0.00000 -0.00019 -0.00019 1.10733 D1 2.95093 0.00001 0.00000 0.00040 0.00040 2.95133 D2 -0.60385 -0.00001 0.00000 -0.00034 -0.00034 -0.60418 D3 -0.01160 0.00001 0.00000 0.00044 0.00044 -0.01115 D4 2.71681 -0.00001 0.00000 -0.00030 -0.00030 2.71652 D5 -0.00015 0.00001 0.00000 0.00046 0.00046 0.00031 D6 -2.96473 0.00000 0.00000 0.00034 0.00034 -2.96439 D7 2.96455 0.00001 0.00000 0.00042 0.00042 2.96497 D8 -0.00003 0.00000 0.00000 0.00029 0.00029 0.00027 D9 1.74934 0.00001 0.00000 0.00014 0.00014 1.74949 D10 -1.78517 -0.00001 0.00000 -0.00058 -0.00058 -1.78575 D11 -2.95118 -0.00001 0.00000 0.00002 0.00002 -2.95117 D12 0.01122 0.00000 0.00000 0.00014 0.00014 0.01136 D13 0.60454 0.00000 0.00000 0.00011 0.00011 0.60465 D14 -2.71624 0.00000 0.00000 0.00023 0.00023 -2.71601 D15 -1.74981 -0.00001 0.00000 -0.00022 -0.00022 -1.75002 D16 1.78560 0.00000 0.00000 -0.00013 -0.00013 1.78548 D17 -0.00125 0.00002 0.00000 0.00153 0.00153 0.00028 D18 2.69628 0.00000 0.00000 0.00097 0.00097 2.69725 D19 -1.32948 -0.00001 0.00000 0.00076 0.00076 -1.32872 D20 -2.69751 0.00002 0.00000 0.00135 0.00135 -2.69616 D21 0.00002 0.00000 0.00000 0.00079 0.00079 0.00081 D22 2.25744 -0.00002 0.00000 0.00058 0.00058 2.25802 D23 1.32808 0.00003 0.00000 0.00164 0.00164 1.32972 D24 -2.25758 0.00001 0.00000 0.00109 0.00109 -2.25649 D25 -0.00015 -0.00001 0.00000 0.00087 0.00087 0.00072 D26 -2.16803 -0.00001 0.00000 -0.00114 -0.00114 -2.16917 D27 -0.24097 0.00001 0.00000 -0.00091 -0.00091 -0.24188 D28 2.04099 0.00000 0.00000 -0.00091 -0.00091 2.04008 D29 -2.04065 0.00002 0.00000 -0.00090 -0.00090 -2.04155 D30 2.16872 -0.00001 0.00000 -0.00140 -0.00140 2.16731 D31 0.24126 0.00001 0.00000 -0.00120 -0.00120 0.24006 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002462 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-8.193229D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222352 0.506032 -0.379637 2 6 0 0.121587 0.226522 -0.220720 3 6 0 -0.827875 2.890830 -0.240256 4 6 0 -1.691483 1.822365 -0.389110 5 1 0 -1.958608 -0.312288 -0.331287 6 1 0 -2.779531 1.991136 -0.347604 7 1 0 -1.227137 3.900496 -0.070802 8 1 0 0.449986 -0.805871 -0.036742 9 6 0 -0.026641 2.423048 1.664906 10 1 0 0.683606 3.258537 1.575431 11 1 0 -0.983893 2.670003 2.146453 12 6 0 0.436669 1.120064 1.674847 13 1 0 1.515338 0.919198 1.593557 14 1 0 -0.152460 0.330626 2.163628 15 1 0 0.192365 2.862016 -0.652633 16 1 0 0.895695 0.888996 -0.637357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.421219 2.828497 0.000000 4 C 1.397464 2.421217 1.381881 0.000000 5 H 1.101843 2.151686 3.398059 2.152078 0.000000 6 H 2.152061 3.398006 2.151728 1.101841 2.445392 7 H 3.408488 3.916582 1.098886 2.153037 4.283743 8 H 2.152993 1.098876 3.916624 3.408471 2.476228 9 C 3.047102 2.898669 2.119065 2.711365 3.898633 10 H 3.877017 3.568633 2.390921 3.400451 4.834011 11 H 3.334781 3.577176 2.401976 2.765548 3.997915 12 C 2.711142 2.119166 2.898673 3.046667 3.437085 13 H 3.399875 2.390385 3.569433 3.876904 4.158110 14 H 2.764712 2.402301 3.576239 3.333219 3.146443 15 H 2.761632 2.671588 1.100807 2.167765 3.847876 16 H 2.167765 1.100773 2.671278 2.761575 3.111881 6 7 8 9 10 6 H 0.000000 7 H 2.476328 0.000000 8 H 4.283650 4.996378 0.000000 9 C 3.437316 2.576184 3.680855 0.000000 10 H 4.159049 2.602525 4.378709 1.100227 0.000000 11 H 3.147300 2.547450 4.347878 1.099639 1.858224 12 C 3.897822 3.680536 2.576613 1.382940 2.154978 13 H 4.833535 4.379429 2.601674 2.155077 2.482865 14 H 3.995632 4.346444 2.548763 2.154712 3.101233 15 H 3.111855 1.852554 3.728147 2.368891 2.315776 16 H 3.847850 3.727806 1.852557 2.916237 3.249022 11 12 13 14 15 11 H 0.000000 12 C 2.154697 0.000000 13 H 3.101157 1.100220 0.000000 14 H 2.482793 1.099632 1.858212 0.000000 15 H 3.042259 2.917404 3.251179 3.802389 0.000000 16 H 3.801900 2.368626 2.315566 3.042355 2.094687 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 -1.255763 -0.697664 0.286468 2 6 0 -0.384897 -1.413857 -0.512414 3 6 0 -0.382380 1.414638 -0.512083 4 6 0 -1.254405 0.699800 0.286775 5 1 0 -1.844443 -1.221238 1.056782 6 1 0 -1.841868 1.224153 1.057485 7 1 0 -0.269778 2.498432 -0.369731 8 1 0 -0.274601 -2.497944 -0.370568 9 6 0 1.456716 0.690169 0.251663 10 1 0 2.002007 1.238971 -0.530626 11 1 0 1.302557 1.240817 1.190932 12 6 0 1.455162 -0.692770 0.252491 13 1 0 1.999381 -1.243892 -0.528902 14 1 0 1.299014 -1.241972 1.192271 15 1 0 -0.088880 1.047729 -1.507578 16 1 0 -0.089994 -1.046958 -1.507461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764751 3.8585433 2.4542076 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 142.2003817180 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=883512. SCF Done: E(RAM1) = 0.111654663893 A.U. after 10 cycles Convg = 0.5366D-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 -0.000047799 0.000028984 -0.000003730 2 6 0.000026294 0.000023754 0.000027121 3 6 0.000049950 0.000009744 0.000027656 4 6 -0.000009541 -0.000044722 -0.000005028 5 1 -0.000002587 0.000001784 0.000000381 6 1 0.000000103 0.000000808 -0.000000264 7 1 0.000000585 0.000002693 -0.000005393 8 1 0.000008283 -0.000002627 0.000005078 9 6 -0.000015239 0.000023554 -0.000033747 10 1 -0.000004525 -0.000001314 0.000004248 11 1 -0.000001606 0.000001349 -0.000001178 12 6 0.000007454 -0.000046103 -0.000051584 13 1 0.000003429 0.000010276 0.000017439 14 1 0.000003080 0.000000347 0.000010185 15 1 -0.000019065 0.000001794 0.000018016 16 1 0.000001184 -0.000010320 -0.000009203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051584 RMS 0.000019886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051998 RMS 0.000013568 Search for a saddle point. Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 18 19 20 21 22 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 --- -0.19692 0.00532 0.01258 0.01816 0.02247 Eigenvalues --- 0.02314 0.02535 0.02763 0.03118 0.03659 Eigenvalues --- 0.03845 0.04789 0.06231 0.06653 0.07220 Eigenvalues --- 0.07785 0.08392 0.09994 0.10553 0.10781 Eigenvalues --- 0.11116 0.11621 0.11769 0.14543 0.17113 Eigenvalues --- 0.18645 0.19116 0.21400 0.37672 0.38439 Eigenvalues --- 0.39399 0.39919 0.40706 0.41416 0.41631 Eigenvalues --- 0.41950 0.42103 0.46749 0.56325 0.73019 Eigenvalues --- 0.73306 0.85461 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 D13 1 0.40854 0.40074 0.25883 0.24434 -0.22767 R12 D20 D2 D18 R2 1 -0.22244 -0.21873 0.20554 0.20216 0.17622 RFO step: Lambda0=4.214576371D-08 Lambda=-5.75212912D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034205 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 0.00004 0.00000 0.00000 0.00000 2.61135 R2 2.64083 -0.00003 0.00000 0.00002 0.00002 2.64084 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07658 0.00001 0.00000 0.00001 0.00001 2.07658 R5 2.08016 0.00000 0.00000 -0.00004 -0.00004 2.08012 R6 2.61138 0.00002 0.00000 -0.00001 -0.00001 2.61136 R7 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R8 2.08022 -0.00002 0.00000 -0.00005 -0.00005 2.08018 R9 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.07913 0.00000 0.00000 -0.00001 -0.00001 2.07911 R11 2.07802 0.00000 0.00000 0.00001 0.00001 2.07802 R12 2.61338 0.00003 0.00000 -0.00004 -0.00004 2.61334 R13 4.47656 -0.00003 0.00000 -0.00001 -0.00001 4.47654 R14 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07911 R15 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 R16 4.47605 -0.00002 0.00000 -0.00004 -0.00004 4.47601 A1 2.11507 -0.00001 0.00000 0.00001 0.00001 2.11508 A2 2.08817 0.00001 0.00000 0.00002 0.00002 2.08818 A3 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A4 2.09432 0.00000 0.00000 0.00004 0.00004 2.09436 A5 2.11610 0.00001 0.00000 0.00003 0.00003 2.11613 A6 2.00272 -0.00001 0.00000 -0.00002 -0.00002 2.00270 A7 2.09435 0.00000 0.00000 0.00002 0.00002 2.09437 A8 2.11603 0.00002 0.00000 0.00005 0.00005 2.11608 A9 2.00266 -0.00001 0.00000 -0.00002 -0.00002 2.00263 A10 2.11505 -0.00001 0.00000 0.00000 0.00000 2.11506 A11 2.06636 0.00000 0.00000 0.00000 0.00000 2.06635 A12 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08821 A13 2.01200 0.00000 0.00000 -0.00003 -0.00003 2.01198 A14 2.09415 -0.00001 0.00000 0.00008 0.00008 2.09423 A15 1.28704 0.00000 0.00000 0.00012 0.00012 1.28717 A16 2.09449 0.00001 0.00000 0.00004 0.00004 2.09453 A17 2.05701 0.00000 0.00000 -0.00002 -0.00002 2.05699 A18 1.72202 0.00000 0.00000 -0.00026 -0.00026 1.72176 A19 2.09432 -0.00001 0.00000 -0.00010 -0.00010 2.09422 A20 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A21 1.72118 0.00000 0.00000 0.00026 0.00026 1.72144 A22 2.01200 0.00000 0.00000 0.00006 0.00006 2.01206 A23 1.28707 0.00001 0.00000 -0.00004 -0.00004 1.28704 A24 2.05748 0.00000 0.00000 -0.00023 -0.00023 2.05725 A25 1.10702 -0.00004 0.00000 0.00016 0.00016 1.10718 A26 1.10733 -0.00005 0.00000 0.00007 0.00007 1.10740 D1 2.95133 -0.00001 0.00000 -0.00003 -0.00003 2.95130 D2 -0.60418 -0.00001 0.00000 0.00012 0.00012 -0.60406 D3 -0.01115 0.00000 0.00000 -0.00007 -0.00007 -0.01122 D4 2.71652 -0.00001 0.00000 0.00009 0.00009 2.71661 D5 0.00031 0.00000 0.00000 -0.00019 -0.00019 0.00012 D6 -2.96439 0.00000 0.00000 -0.00016 -0.00016 -2.96456 D7 2.96497 -0.00001 0.00000 -0.00015 -0.00015 2.96482 D8 0.00027 0.00000 0.00000 -0.00012 -0.00012 0.00014 D9 1.74949 0.00000 0.00000 0.00001 0.00001 1.74950 D10 -1.78575 0.00000 0.00000 0.00017 0.00017 -1.78558 D11 -2.95117 0.00001 0.00000 -0.00012 -0.00012 -2.95128 D12 0.01136 0.00000 0.00000 -0.00014 -0.00014 0.01121 D13 0.60465 0.00001 0.00000 -0.00024 -0.00024 0.60441 D14 -2.71601 0.00000 0.00000 -0.00026 -0.00026 -2.71627 D15 -1.75002 0.00001 0.00000 0.00023 0.00023 -1.74980 D16 1.78548 0.00001 0.00000 0.00011 0.00011 1.78558 D17 0.00028 0.00001 0.00000 -0.00028 -0.00028 0.00000 D18 2.69725 -0.00001 0.00000 -0.00032 -0.00032 2.69694 D19 -1.32872 -0.00001 0.00000 -0.00038 -0.00038 -1.32910 D20 -2.69616 0.00001 0.00000 -0.00051 -0.00051 -2.69668 D21 0.00081 0.00000 0.00000 -0.00055 -0.00055 0.00026 D22 2.25802 0.00000 0.00000 -0.00061 -0.00061 2.25741 D23 1.32972 0.00001 0.00000 -0.00028 -0.00028 1.32944 D24 -2.25649 -0.00001 0.00000 -0.00032 -0.00032 -2.25681 D25 0.00072 -0.00001 0.00000 -0.00038 -0.00038 0.00034 D26 -2.16917 0.00001 0.00000 0.00056 0.00056 -2.16861 D27 -0.24188 0.00001 0.00000 0.00059 0.00059 -0.24129 D28 2.04008 0.00001 0.00000 0.00041 0.00041 2.04049 D29 -2.04155 0.00000 0.00000 0.00042 0.00042 -2.04113 D30 2.16731 0.00001 0.00000 0.00059 0.00059 2.16790 D31 0.24006 0.00000 0.00000 0.00051 0.00051 0.24057 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001099 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-7.687794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R13 R(9,15) 2.3689 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R16 R(12,16) 2.3686 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1844 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6431 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3949 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9956 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.2438 -DE/DX = 0.0 ! ! A6 A(8,2,16) 114.7475 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.9976 -DE/DX = 0.0 ! ! A8 A(4,3,15) 121.2398 -DE/DX = 0.0 ! ! A9 A(7,3,15) 114.7437 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.1834 -DE/DX = 0.0 ! ! A11 A(1,4,6) 118.3935 -DE/DX = 0.0 ! ! A12 A(3,4,6) 119.6459 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.2793 -DE/DX = 0.0 ! ! A14 A(10,9,12) 119.9861 -DE/DX = 0.0 ! ! A15 A(10,9,15) 73.7422 -DE/DX = 0.0 ! ! A16 A(11,9,12) 120.0056 -DE/DX = 0.0 ! ! A17 A(11,9,15) 117.8583 -DE/DX = 0.0 ! ! A18 A(12,9,15) 98.6647 -DE/DX = 0.0 ! ! A19 A(9,12,13) 119.9959 -DE/DX = 0.0 ! ! A20 A(9,12,14) 120.0075 -DE/DX = 0.0 ! ! A21 A(9,12,16) 98.6165 -DE/DX = 0.0 ! ! A22 A(13,12,14) 115.2793 -DE/DX = 0.0 ! ! A23 A(13,12,16) 73.7437 -DE/DX = 0.0 ! ! A24 A(14,12,16) 117.8849 -DE/DX = 0.0 ! ! A25 A(3,15,9) 63.4277 -DE/DX = 0.0 ! ! A26 A(2,16,12) 63.4452 -DE/DX = -0.0001 ! ! D1 D(4,1,2,8) 169.0988 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) -34.6171 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -0.639 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) 155.6451 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0179 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -169.8471 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 169.8803 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0153 -DE/DX = 0.0 ! ! D9 D(1,2,16,12) 100.2383 -DE/DX = 0.0 ! ! D10 D(8,2,16,12) -102.3159 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) -169.0893 -DE/DX = 0.0 ! ! D12 D(7,3,4,6) 0.6507 -DE/DX = 0.0 ! ! D13 D(15,3,4,1) 34.6438 -DE/DX = 0.0 ! ! D14 D(15,3,4,6) -155.6161 -DE/DX = 0.0 ! ! D15 D(4,3,15,9) -100.269 -DE/DX = 0.0 ! ! D16 D(7,3,15,9) 102.3003 -DE/DX = 0.0 ! ! D17 D(10,9,12,13) 0.0162 -DE/DX = 0.0 ! ! D18 D(10,9,12,14) 154.5412 -DE/DX = 0.0 ! ! D19 D(10,9,12,16) -76.13 -DE/DX = 0.0 ! ! D20 D(11,9,12,13) -154.4788 -DE/DX = 0.0 ! ! D21 D(11,9,12,14) 0.0462 -DE/DX = 0.0 ! ! D22 D(11,9,12,16) 129.375 -DE/DX = 0.0 ! ! D23 D(15,9,12,13) 76.1874 -DE/DX = 0.0 ! ! D24 D(15,9,12,14) -129.2876 -DE/DX = 0.0 ! ! D25 D(15,9,12,16) 0.0412 -DE/DX = 0.0 ! ! D26 D(10,9,15,3) -124.2844 -DE/DX = 0.0 ! ! D27 D(11,9,15,3) -13.8586 -DE/DX = 0.0 ! ! D28 D(12,9,15,3) 116.8878 -DE/DX = 0.0 ! ! D29 D(9,12,16,2) -116.9721 -DE/DX = 0.0 ! ! D30 D(13,12,16,2) 124.1779 -DE/DX = 0.0 ! ! D31 D(14,12,16,2) 13.7544 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222352 0.506032 -0.379637 2 6 0 0.121587 0.226522 -0.220720 3 6 0 -0.827875 2.890830 -0.240256 4 6 0 -1.691483 1.822365 -0.389110 5 1 0 -1.958608 -0.312288 -0.331287 6 1 0 -2.779531 1.991136 -0.347604 7 1 0 -1.227137 3.900496 -0.070802 8 1 0 0.449986 -0.805871 -0.036742 9 6 0 -0.026641 2.423048 1.664906 10 1 0 0.683606 3.258537 1.575431 11 1 0 -0.983893 2.670003 2.146453 12 6 0 0.436669 1.120064 1.674847 13 1 0 1.515338 0.919198 1.593557 14 1 0 -0.152460 0.330626 2.163628 15 1 0 0.192365 2.862016 -0.652633 16 1 0 0.895695 0.888996 -0.637357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.421219 2.828497 0.000000 4 C 1.397464 2.421217 1.381881 0.000000 5 H 1.101843 2.151686 3.398059 2.152078 0.000000 6 H 2.152061 3.398006 2.151728 1.101841 2.445392 7 H 3.408488 3.916582 1.098886 2.153037 4.283743 8 H 2.152993 1.098876 3.916624 3.408471 2.476228 9 C 3.047102 2.898669 2.119065 2.711365 3.898633 10 H 3.877017 3.568633 2.390921 3.400451 4.834011 11 H 3.334781 3.577176 2.401976 2.765548 3.997915 12 C 2.711142 2.119166 2.898673 3.046667 3.437085 13 H 3.399875 2.390385 3.569433 3.876904 4.158110 14 H 2.764712 2.402301 3.576239 3.333219 3.146443 15 H 2.761632 2.671588 1.100807 2.167765 3.847876 16 H 2.167765 1.100773 2.671278 2.761575 3.111881 6 7 8 9 10 6 H 0.000000 7 H 2.476328 0.000000 8 H 4.283650 4.996378 0.000000 9 C 3.437316 2.576184 3.680855 0.000000 10 H 4.159049 2.602525 4.378709 1.100227 0.000000 11 H 3.147300 2.547450 4.347878 1.099639 1.858224 12 C 3.897822 3.680536 2.576613 1.382940 2.154978 13 H 4.833535 4.379429 2.601674 2.155077 2.482865 14 H 3.995632 4.346444 2.548763 2.154712 3.101233 15 H 3.111855 1.852554 3.728147 2.368891 2.315776 16 H 3.847850 3.727806 1.852557 2.916237 3.249022 11 12 13 14 15 11 H 0.000000 12 C 2.154697 0.000000 13 H 3.101157 1.100220 0.000000 14 H 2.482793 1.099632 1.858212 0.000000 15 H 3.042259 2.917404 3.251179 3.802389 0.000000 16 H 3.801900 2.368626 2.315566 3.042355 2.094687 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 -1.255763 -0.697664 0.286468 2 6 0 -0.384897 -1.413857 -0.512414 3 6 0 -0.382380 1.414638 -0.512083 4 6 0 -1.254405 0.699800 0.286775 5 1 0 -1.844443 -1.221238 1.056782 6 1 0 -1.841868 1.224153 1.057485 7 1 0 -0.269778 2.498432 -0.369731 8 1 0 -0.274601 -2.497944 -0.370568 9 6 0 1.456716 0.690169 0.251663 10 1 0 2.002007 1.238971 -0.530626 11 1 0 1.302557 1.240817 1.190932 12 6 0 1.455162 -0.692770 0.252491 13 1 0 1.999381 -1.243892 -0.528902 14 1 0 1.299014 -1.241972 1.192271 15 1 0 -0.088880 1.047729 -1.507578 16 1 0 -0.089994 -1.046958 -1.507461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764751 3.8585433 2.4542076 ********************************************************************** 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 -- -1.36476 -1.17079 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169100 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165164 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878544 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878539 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897622 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897613 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212136 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895396 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891997 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895365 0.000000 0.000000 0.000000 14 H 0.000000 0.892004 0.000000 0.000000 15 H 0.000000 0.000000 0.890080 0.000000 16 H 0.000000 0.000000 0.000000 0.890074 Mulliken atomic charges: 1 1 C -0.165103 2 C -0.169159 3 C -0.169100 4 C -0.165164 5 H 0.121456 6 H 0.121461 7 H 0.102378 8 H 0.102387 9 C -0.212136 10 H 0.104604 11 H 0.108003 12 C -0.212104 13 H 0.104635 14 H 0.107996 15 H 0.109920 16 H 0.109926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043646 2 C 0.043154 3 C 0.043197 4 C -0.043702 9 C 0.000471 12 C 0.000527 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= -0.0007 Z= -0.1266 Tot= 0.5605 N-N= 1.422003817180D+02 E-N=-2.403684407777D+02 KE=-2.140090107880D+01 1\1\GINC-CX1-15-36-1\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\12-Mar-2013\0\\# o pt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\cis-butadiene/ethen e TS optimisation\\0,1\C,-1.2223519827,0.5060318095,-0.379637322\C,0.1 215869436,0.2265224643,-0.2207195196\C,-0.827875068,2.8908298551,-0.24 02558571\C,-1.6914834855,1.8223648454,-0.389109921\H,-1.9586077753,-0. 3122877864,-0.3312866501\H,-2.779530585,1.9911362523,-0.3476041613\H,- 1.2271374243,3.9004961945,-0.0708016205\H,0.4499860068,-0.8058706166,- 0.0367417443\C,-0.0266414767,2.4230480488,1.6649058625\H,0.6836063743, 3.25853746,1.5754312003\H,-0.9838933088,2.6700027763,2.1464533804\C,0. 4366686189,1.1200637024,1.6748471894\H,1.5153384462,0.9191979281,1.593 5565736\H,-0.1524603186,0.3306260999,2.1636278428\H,0.1923652819,2.862 0155642,-0.6526333439\H,0.8956948632,0.8889955022,-0.6373574493\\Versi on=EM64L-G09RevC.01\State=1-A\HF=0.1116547\RMSD=5.366e-09\RMSF=1.989e- 05\Dipole=0.1657694,0.0599546,0.1325166\PG=C01 [X(C6H10)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 1 minutes 43.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 18:09:53 2013. 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: chk.chk ------------------------------------ cis-butadiene/ethene TS optimisation ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2223519827,0.5060318095,-0.379637322 C,0,0.1215869436,0.2265224643,-0.2207195196 C,0,-0.827875068,2.8908298551,-0.2402558571 C,0,-1.6914834855,1.8223648454,-0.389109921 H,0,-1.9586077753,-0.3122877864,-0.3312866501 H,0,-2.779530585,1.9911362523,-0.3476041613 H,0,-1.2271374243,3.9004961945,-0.0708016205 H,0,0.4499860068,-0.8058706166,-0.0367417443 C,0,-0.0266414767,2.4230480488,1.6649058625 H,0,0.6836063743,3.25853746,1.5754312003 H,0,-0.9838933088,2.6700027763,2.1464533804 C,0,0.4366686189,1.1200637024,1.6748471894 H,0,1.5153384462,0.9191979281,1.5935565736 H,0,-0.1524603186,0.3306260999,2.1636278428 H,0,0.1923652819,2.8620155642,-0.6526333439 H,0,0.8956948632,0.8889955022,-0.6373574493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(9,15) 2.3689 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.3686 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1844 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6431 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3949 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9956 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.2438 calculate D2E/DX2 analytically ! ! A6 A(8,2,16) 114.7475 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.9976 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 121.2398 calculate D2E/DX2 analytically ! ! A9 A(7,3,15) 114.7437 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.1834 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 118.3935 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 119.6459 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 115.2793 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 119.9861 calculate D2E/DX2 analytically ! ! A15 A(10,9,15) 73.7422 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 120.0056 calculate D2E/DX2 analytically ! ! A17 A(11,9,15) 117.8583 calculate D2E/DX2 analytically ! ! A18 A(12,9,15) 98.6647 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 119.9959 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 120.0075 calculate D2E/DX2 analytically ! ! A21 A(9,12,16) 98.6165 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 115.2793 calculate D2E/DX2 analytically ! ! A23 A(13,12,16) 73.7437 calculate D2E/DX2 analytically ! ! A24 A(14,12,16) 117.8849 calculate D2E/DX2 analytically ! ! A25 A(3,15,9) 63.4277 calculate D2E/DX2 analytically ! ! A26 A(2,16,12) 63.4452 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.0988 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) -34.6171 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -0.639 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) 155.6451 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0179 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -169.8471 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 169.8803 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0153 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,12) 100.2383 calculate D2E/DX2 analytically ! ! D10 D(8,2,16,12) -102.3159 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) -169.0893 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,6) 0.6507 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,1) 34.6438 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,6) -155.6161 calculate D2E/DX2 analytically ! ! D15 D(4,3,15,9) -100.269 calculate D2E/DX2 analytically ! ! D16 D(7,3,15,9) 102.3003 calculate D2E/DX2 analytically ! ! D17 D(10,9,12,13) 0.0162 calculate D2E/DX2 analytically ! ! D18 D(10,9,12,14) 154.5412 calculate D2E/DX2 analytically ! ! D19 D(10,9,12,16) -76.13 calculate D2E/DX2 analytically ! ! D20 D(11,9,12,13) -154.4788 calculate D2E/DX2 analytically ! ! D21 D(11,9,12,14) 0.0462 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,16) 129.375 calculate D2E/DX2 analytically ! ! D23 D(15,9,12,13) 76.1874 calculate D2E/DX2 analytically ! ! D24 D(15,9,12,14) -129.2876 calculate D2E/DX2 analytically ! ! D25 D(15,9,12,16) 0.0412 calculate D2E/DX2 analytically ! ! D26 D(10,9,15,3) -124.2844 calculate D2E/DX2 analytically ! ! D27 D(11,9,15,3) -13.8586 calculate D2E/DX2 analytically ! ! D28 D(12,9,15,3) 116.8878 calculate D2E/DX2 analytically ! ! D29 D(9,12,16,2) -116.9721 calculate D2E/DX2 analytically ! ! D30 D(13,12,16,2) 124.1779 calculate D2E/DX2 analytically ! ! D31 D(14,12,16,2) 13.7544 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222352 0.506032 -0.379637 2 6 0 0.121587 0.226522 -0.220720 3 6 0 -0.827875 2.890830 -0.240256 4 6 0 -1.691483 1.822365 -0.389110 5 1 0 -1.958608 -0.312288 -0.331287 6 1 0 -2.779531 1.991136 -0.347604 7 1 0 -1.227137 3.900496 -0.070802 8 1 0 0.449986 -0.805871 -0.036742 9 6 0 -0.026641 2.423048 1.664906 10 1 0 0.683606 3.258537 1.575431 11 1 0 -0.983893 2.670003 2.146453 12 6 0 0.436669 1.120064 1.674847 13 1 0 1.515338 0.919198 1.593557 14 1 0 -0.152460 0.330626 2.163628 15 1 0 0.192365 2.862016 -0.652633 16 1 0 0.895695 0.888996 -0.637357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.421219 2.828497 0.000000 4 C 1.397464 2.421217 1.381881 0.000000 5 H 1.101843 2.151686 3.398059 2.152078 0.000000 6 H 2.152061 3.398006 2.151728 1.101841 2.445392 7 H 3.408488 3.916582 1.098886 2.153037 4.283743 8 H 2.152993 1.098876 3.916624 3.408471 2.476228 9 C 3.047102 2.898669 2.119065 2.711365 3.898633 10 H 3.877017 3.568633 2.390921 3.400451 4.834011 11 H 3.334781 3.577176 2.401976 2.765548 3.997915 12 C 2.711142 2.119166 2.898673 3.046667 3.437085 13 H 3.399875 2.390385 3.569433 3.876904 4.158110 14 H 2.764712 2.402301 3.576239 3.333219 3.146443 15 H 2.761632 2.671588 1.100807 2.167765 3.847876 16 H 2.167765 1.100773 2.671278 2.761575 3.111881 6 7 8 9 10 6 H 0.000000 7 H 2.476328 0.000000 8 H 4.283650 4.996378 0.000000 9 C 3.437316 2.576184 3.680855 0.000000 10 H 4.159049 2.602525 4.378709 1.100227 0.000000 11 H 3.147300 2.547450 4.347878 1.099639 1.858224 12 C 3.897822 3.680536 2.576613 1.382940 2.154978 13 H 4.833535 4.379429 2.601674 2.155077 2.482865 14 H 3.995632 4.346444 2.548763 2.154712 3.101233 15 H 3.111855 1.852554 3.728147 2.368891 2.315776 16 H 3.847850 3.727806 1.852557 2.916237 3.249022 11 12 13 14 15 11 H 0.000000 12 C 2.154697 0.000000 13 H 3.101157 1.100220 0.000000 14 H 2.482793 1.099632 1.858212 0.000000 15 H 3.042259 2.917404 3.251179 3.802389 0.000000 16 H 3.801900 2.368626 2.315566 3.042355 2.094687 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 -1.255763 -0.697664 0.286468 2 6 0 -0.384897 -1.413857 -0.512414 3 6 0 -0.382380 1.414638 -0.512083 4 6 0 -1.254405 0.699800 0.286775 5 1 0 -1.844443 -1.221238 1.056782 6 1 0 -1.841868 1.224153 1.057485 7 1 0 -0.269778 2.498432 -0.369731 8 1 0 -0.274601 -2.497944 -0.370568 9 6 0 1.456716 0.690169 0.251663 10 1 0 2.002007 1.238971 -0.530626 11 1 0 1.302557 1.240817 1.190932 12 6 0 1.455162 -0.692770 0.252491 13 1 0 1.999381 -1.243892 -0.528902 14 1 0 1.299014 -1.241972 1.192271 15 1 0 -0.088880 1.047729 -1.507578 16 1 0 -0.089994 -1.046958 -1.507461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764751 3.8585433 2.4542076 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 142.2003817180 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: chk.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=883512. SCF Done: E(RAM1) = 0.111654663893 A.U. after 2 cycles Convg = 0.1037D-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=7.60D-04 Max=8.28D-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=3.65D-08 Max=2.94D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.58D-09 Max=4.00D-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 -- -1.36476 -1.17079 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169100 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165164 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878544 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878539 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897622 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897613 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212136 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895396 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891997 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895365 0.000000 0.000000 0.000000 14 H 0.000000 0.892004 0.000000 0.000000 15 H 0.000000 0.000000 0.890080 0.000000 16 H 0.000000 0.000000 0.000000 0.890074 Mulliken atomic charges: 1 1 C -0.165103 2 C -0.169159 3 C -0.169100 4 C -0.165164 5 H 0.121456 6 H 0.121461 7 H 0.102378 8 H 0.102387 9 C -0.212136 10 H 0.104604 11 H 0.108003 12 C -0.212104 13 H 0.104635 14 H 0.107996 15 H 0.109920 16 H 0.109926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043646 2 C 0.043154 3 C 0.043197 4 C -0.043702 9 C 0.000471 12 C 0.000527 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168833 2 C -0.032853 3 C -0.032689 4 C -0.169021 5 H 0.101525 6 H 0.101529 7 H 0.067297 8 H 0.067316 9 C -0.129105 10 H 0.064575 11 H 0.052436 12 C -0.128998 13 H 0.064629 14 H 0.052399 15 H 0.044876 16 H 0.044878 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067308 2 C 0.079341 3 C 0.079484 4 C -0.067492 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012094 10 H 0.000000 11 H 0.000000 12 C -0.011970 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0007 Z= -0.1266 Tot= 0.5605 N-N= 1.422003817180D+02 E-N=-2.403684407804D+02 KE=-2.140090107832D+01 Exact polarizability: 66.773 0.010 74.360 -8.384 0.010 41.026 Approx polarizability: 55.358 0.010 63.269 -7.292 0.007 28.361 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 --- -956.6652 -0.0842 -0.0430 -0.0032 0.5813 2.5576 Low frequencies --- 3.3086 147.2431 246.5734 ****** 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 -- -956.6652 147.2431 246.5734 Red. masses -- 6.2249 1.9526 4.8583 Frc consts -- 3.3566 0.0249 0.1740 IR Inten -- 5.6208 0.2694 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 5 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 6 1 -0.12 0.05 -0.13 0.02 -0.09 0.11 -0.22 0.03 -0.09 7 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 8 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 9 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 10 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 11 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.20 -0.27 0.02 12 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.02 -0.23 -0.03 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 14 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.19 -0.27 -0.02 15 1 -0.27 0.08 -0.16 -0.10 0.12 0.02 -0.07 0.14 -0.02 16 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.3925 389.6328 422.1873 Red. masses -- 2.8223 2.8258 2.0650 Frc consts -- 0.1234 0.2528 0.2169 IR Inten -- 0.4643 0.0432 2.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.01 -0.35 7 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 8 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 9 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 10 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 11 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 14 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 15 1 -0.12 -0.12 -0.14 -0.02 -0.47 0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 505.9302 629.6718 685.5604 Red. masses -- 3.5558 2.0823 1.0990 Frc consts -- 0.5363 0.4864 0.3043 IR Inten -- 0.8456 0.5544 1.2987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.01 0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.02 0.07 -0.07 0.00 0.00 0.01 4 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 -0.06 -0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 0.25 -0.07 0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 0.05 8 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 0.05 9 6 0.26 0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 0.03 0.11 0.03 0.01 0.03 0.38 0.11 0.29 11 1 0.24 0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 12 6 -0.26 0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 14 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 15 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 0.01 0.03 0.01 16 1 0.02 -0.18 -0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.5897 816.8476 876.4116 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3587 0.4924 0.4629 IR Inten -- 20.2782 0.3659 0.3655 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 5 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 6 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 7 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 8 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 10 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 11 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 12 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 13 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 14 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.2005 923.2162 938.4671 Red. masses -- 1.2156 1.1519 1.0718 Frc consts -- 0.6012 0.5785 0.5562 IR Inten -- 2.2798 29.2135 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 5 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 7 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 8 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 9 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 10 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 12 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 13 1 0.29 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3497 992.5542 1046.4300 Red. masses -- 1.4585 1.2843 1.0830 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6455 2.4782 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 3 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 4 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 7 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 8 1 -0.15 -0.02 -0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 10 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 11 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 13 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 14 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 15 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5411 1100.6539 1101.1468 Red. masses -- 1.5752 1.2071 1.3596 Frc consts -- 1.0997 0.8616 0.9713 IR Inten -- 0.1025 35.1616 0.0832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 2 6 -0.04 0.09 -0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 3 6 0.04 0.09 0.05 0.06 -0.02 0.04 0.06 -0.06 0.03 4 6 0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.02 0.04 0.02 5 1 -0.01 -0.21 -0.02 0.01 0.04 0.01 0.00 0.14 0.04 6 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 0.14 -0.04 7 1 0.21 0.11 -0.36 -0.25 0.04 -0.12 -0.39 0.00 0.01 8 1 -0.21 0.11 0.36 -0.28 -0.04 -0.12 0.37 0.00 -0.02 9 6 0.04 -0.01 0.01 0.04 0.00 0.02 0.08 -0.01 0.02 10 1 -0.12 0.04 -0.06 -0.30 0.09 -0.15 -0.29 0.10 -0.14 11 1 -0.19 0.01 -0.04 -0.34 0.11 -0.11 -0.32 0.04 -0.08 12 6 -0.04 -0.01 -0.01 0.05 0.00 0.02 -0.08 -0.01 -0.02 13 1 0.12 0.04 0.06 -0.32 -0.09 -0.16 0.26 0.10 0.13 14 1 0.20 0.01 0.04 -0.36 -0.11 -0.11 0.29 0.04 0.07 15 1 -0.37 -0.22 0.02 -0.33 0.04 -0.10 -0.25 0.19 -0.15 16 1 0.37 -0.22 -0.02 -0.34 -0.06 -0.11 0.23 0.18 0.14 22 23 24 A A A Frequencies -- 1170.6480 1208.3171 1268.0147 Red. masses -- 1.4779 1.1966 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0803 0.2401 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 3 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 5 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 8 1 0.02 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.12 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 11 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 15 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6683 1370.8570 1393.0655 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0218 0.4081 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 3 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 4 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 5 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 6 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 7 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 8 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 9 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 10 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 11 1 0.07 0.38 -0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 12 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 13 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 14 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 15 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5954 1484.0841 1540.5625 Red. masses -- 1.1157 1.8382 3.7950 Frc consts -- 1.2803 2.3854 5.3067 IR Inten -- 0.2950 0.9720 3.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 3 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 4 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 5 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 6 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 7 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 8 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 9 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 10 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 11 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 12 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 15 1 0.08 0.17 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 16 1 -0.08 0.18 0.04 0.02 -0.42 -0.07 0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7077 1720.4279 3144.6351 Red. masses -- 6.6523 8.8674 1.0978 Frc consts -- 11.1903 15.4639 6.3961 IR Inten -- 3.8896 0.0630 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 6 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.05 0.06 7 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 8 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 9 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 10 1 0.05 -0.03 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 11 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 12 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 13 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.24 -0.26 -0.34 14 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.16 34 35 36 A A A Frequencies -- 3149.0840 3150.5883 3174.1768 Red. masses -- 1.0937 1.0915 1.1086 Frc consts -- 6.3905 6.3833 6.5807 IR Inten -- 3.0289 0.7912 7.6669 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 -0.01 0.04 0.05 0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.13 -0.12 0.17 -0.19 -0.17 0.25 -0.04 -0.03 0.05 6 1 -0.15 0.13 0.19 0.18 -0.16 -0.23 -0.03 0.03 0.04 7 1 -0.04 -0.32 -0.02 0.03 0.26 0.02 -0.01 -0.05 -0.01 8 1 -0.04 0.29 -0.02 -0.04 0.29 -0.02 -0.01 0.05 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 10 1 -0.02 -0.02 0.03 -0.08 -0.09 0.12 0.28 0.30 -0.40 11 1 0.00 0.01 0.01 -0.02 0.08 0.12 0.05 -0.22 -0.33 12 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 0.06 13 1 -0.03 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 14 1 -0.01 -0.02 0.03 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.16 -0.19 -0.55 -0.13 0.15 0.43 0.00 0.00 -0.02 16 1 0.15 0.17 -0.50 0.15 0.16 -0.48 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5768 3183.4454 3187.2094 Red. masses -- 1.0850 1.0857 1.0507 Frc consts -- 6.4424 6.4829 6.2886 IR Inten -- 12.3282 42.2311 18.2891 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 6 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.06 7 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 8 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 10 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 11 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 0.09 -0.28 -0.49 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 13 1 0.00 0.01 0.01 0.05 -0.05 -0.07 -0.19 0.18 0.29 14 1 0.00 -0.02 0.03 -0.01 -0.02 0.04 0.09 0.28 -0.49 15 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8734 3197.8404 3198.5326 Red. masses -- 1.0518 1.0550 1.0505 Frc consts -- 6.3294 6.3565 6.3320 IR Inten -- 2.2174 4.4164 40.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 6 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 7 1 0.05 0.47 0.07 0.07 0.62 0.09 0.04 0.34 0.05 8 1 -0.05 0.45 -0.06 0.06 -0.60 0.08 -0.04 0.40 -0.06 9 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 10 1 -0.14 -0.14 0.21 0.05 0.05 -0.08 0.18 0.18 -0.27 11 1 0.05 -0.16 -0.29 -0.01 0.04 0.07 -0.06 0.19 0.34 12 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 13 1 0.14 -0.14 -0.21 0.03 -0.03 -0.04 -0.19 0.18 0.27 14 1 -0.05 -0.17 0.29 -0.01 -0.02 0.03 0.06 0.20 -0.35 15 1 0.07 -0.11 -0.26 0.08 -0.13 -0.29 0.06 -0.08 -0.20 16 1 -0.07 -0.10 0.25 0.08 0.12 -0.28 -0.07 -0.09 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37323 467.72604 735.36615 X 0.99964 0.00046 -0.02693 Y -0.00045 1.00000 0.00002 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18518 0.11778 Rotational constants (GHZ): 4.37648 3.85854 2.45421 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.3 (Joules/Mol) 88.86863 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.76 391.91 560.59 607.43 (Kelvin) 727.92 905.96 986.37 1049.72 1175.26 1260.96 1318.21 1328.30 1350.24 1416.26 1428.06 1505.58 1566.17 1583.59 1584.30 1684.30 1738.50 1824.39 1947.62 1972.36 2004.31 2007.95 2135.26 2216.52 2431.11 2475.31 4524.42 4530.82 4532.99 4566.93 4567.50 4580.26 4585.68 4598.14 4600.97 4601.97 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= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 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 17.923 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207798D-51 -51.682359 -119.003029 Total V=0 0.287554D+14 13.458720 30.989848 Vib (Bot) 0.527357D-64 -64.277896 -148.005324 Vib (Bot) 1 0.137819D+01 0.139309 0.320771 Vib (Bot) 2 0.792814D+00 -0.100829 -0.232167 Vib (Bot) 3 0.708628D+00 -0.149582 -0.344424 Vib (Bot) 4 0.460891D+00 -0.336402 -0.774593 Vib (Bot) 5 0.415208D+00 -0.381734 -0.878976 Vib (Bot) 6 0.323140D+00 -0.490610 -1.129671 Vib (V=0) 0.729766D+01 0.863184 1.987554 Vib (V=0) 1 0.196609D+01 0.293602 0.676045 Vib (V=0) 2 0.143731D+01 0.157551 0.362775 Vib (V=0) 3 0.136727D+01 0.135854 0.312815 Vib (V=0) 4 0.118002D+01 0.071888 0.165527 Vib (V=0) 5 0.114992D+01 0.060668 0.139693 Vib (V=0) 6 0.109533D+01 0.039545 0.091057 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134815D+06 5.129739 11.811661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047800 0.000028984 -0.000003731 2 6 0.000026294 0.000023753 0.000027121 3 6 0.000049950 0.000009744 0.000027656 4 6 -0.000009540 -0.000044723 -0.000005027 5 1 -0.000002587 0.000001784 0.000000381 6 1 0.000000103 0.000000808 -0.000000264 7 1 0.000000586 0.000002693 -0.000005393 8 1 0.000008283 -0.000002627 0.000005078 9 6 -0.000015240 0.000023554 -0.000033747 10 1 -0.000004525 -0.000001313 0.000004248 11 1 -0.000001606 0.000001349 -0.000001176 12 6 0.000007455 -0.000046103 -0.000051584 13 1 0.000003429 0.000010275 0.000017439 14 1 0.000003080 0.000000347 0.000010185 15 1 -0.000019065 0.000001794 0.000018016 16 1 0.000001184 -0.000010320 -0.000009203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051584 RMS 0.000019886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051998 RMS 0.000013568 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 --- -0.23981 0.00370 0.01297 0.01624 0.01784 Eigenvalues --- 0.01834 0.01955 0.02228 0.02435 0.03010 Eigenvalues --- 0.03306 0.03748 0.04236 0.04439 0.05760 Eigenvalues --- 0.06851 0.07200 0.07865 0.08966 0.09797 Eigenvalues --- 0.10133 0.10520 0.11160 0.11646 0.13161 Eigenvalues --- 0.14378 0.15562 0.18889 0.32144 0.34453 Eigenvalues --- 0.34902 0.35114 0.35543 0.36445 0.36644 Eigenvalues --- 0.37019 0.37407 0.37530 0.53185 0.62910 Eigenvalues --- 0.63872 0.76808 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R12 1 0.41551 0.41548 0.27998 0.27985 -0.23767 D13 D2 R2 R6 R1 1 -0.21028 0.21016 0.19920 -0.17840 -0.17839 Angle between quadratic step and forces= 84.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056713 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 0.00004 0.00000 -0.00001 -0.00001 2.61134 R2 2.64083 -0.00003 0.00000 0.00003 0.00003 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07658 0.00001 0.00000 0.00002 0.00002 2.07659 R5 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R6 2.61138 0.00002 0.00000 -0.00004 -0.00004 2.61134 R7 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R8 2.08022 -0.00002 0.00000 -0.00008 -0.00008 2.08015 R9 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R11 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R12 2.61338 0.00003 0.00000 -0.00005 -0.00005 2.61333 R13 4.47656 -0.00003 0.00000 -0.00027 -0.00027 4.47628 R14 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R16 4.47605 -0.00002 0.00000 0.00023 0.00023 4.47628 A1 2.11507 -0.00001 0.00000 0.00000 0.00000 2.11507 A2 2.08817 0.00001 0.00000 0.00004 0.00004 2.08820 A3 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A4 2.09432 0.00000 0.00000 0.00006 0.00006 2.09438 A5 2.11610 0.00001 0.00000 0.00004 0.00004 2.11615 A6 2.00272 -0.00001 0.00000 -0.00008 -0.00008 2.00265 A7 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A8 2.11603 0.00002 0.00000 0.00012 0.00012 2.11615 A9 2.00266 -0.00001 0.00000 -0.00001 -0.00001 2.00265 A10 2.11505 -0.00001 0.00000 0.00002 0.00002 2.11507 A11 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A12 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A13 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A14 2.09415 -0.00001 0.00000 0.00009 0.00009 2.09424 A15 1.28704 0.00000 0.00000 0.00007 0.00007 1.28711 A16 2.09449 0.00001 0.00000 0.00006 0.00006 2.09455 A17 2.05701 0.00000 0.00000 0.00009 0.00009 2.05711 A18 1.72202 0.00000 0.00000 -0.00042 -0.00042 1.72161 A19 2.09432 -0.00001 0.00000 -0.00009 -0.00009 2.09424 A20 2.09453 0.00000 0.00000 0.00003 0.00003 2.09455 A21 1.72118 0.00000 0.00000 0.00042 0.00042 1.72161 A22 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A23 1.28707 0.00001 0.00000 0.00004 0.00004 1.28711 A24 2.05748 0.00000 0.00000 -0.00037 -0.00037 2.05711 A25 1.10702 -0.00004 0.00000 0.00030 0.00030 1.10732 A26 1.10733 -0.00005 0.00000 -0.00001 -0.00001 1.10732 D1 2.95133 -0.00001 0.00000 -0.00007 -0.00007 2.95126 D2 -0.60418 -0.00001 0.00000 -0.00001 -0.00001 -0.60419 D3 -0.01115 0.00000 0.00000 -0.00008 -0.00008 -0.01123 D4 2.71652 -0.00001 0.00000 -0.00001 -0.00001 2.71651 D5 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D6 -2.96439 0.00000 0.00000 -0.00027 -0.00027 -2.96467 D7 2.96497 -0.00001 0.00000 -0.00031 -0.00031 2.96467 D8 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D9 1.74949 0.00000 0.00000 0.00014 0.00014 1.74962 D10 -1.78575 0.00000 0.00000 0.00023 0.00023 -1.78552 D11 -2.95117 0.00001 0.00000 -0.00009 -0.00009 -2.95126 D12 0.01136 0.00000 0.00000 -0.00013 -0.00013 0.01123 D13 0.60465 0.00001 0.00000 -0.00046 -0.00046 0.60419 D14 -2.71601 0.00000 0.00000 -0.00050 -0.00050 -2.71651 D15 -1.75002 0.00001 0.00000 0.00040 0.00040 -1.74962 D16 1.78548 0.00001 0.00000 0.00004 0.00004 1.78552 D17 0.00028 0.00001 0.00000 -0.00028 -0.00028 0.00000 D18 2.69725 -0.00001 0.00000 -0.00046 -0.00046 2.69679 D19 -1.32872 -0.00001 0.00000 -0.00057 -0.00057 -1.32929 D20 -2.69616 0.00001 0.00000 -0.00063 -0.00063 -2.69679 D21 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D22 2.25802 0.00000 0.00000 -0.00092 -0.00092 2.25710 D23 1.32972 0.00001 0.00000 -0.00043 -0.00043 1.32929 D24 -2.25649 -0.00001 0.00000 -0.00061 -0.00061 -2.25710 D25 0.00072 -0.00001 0.00000 -0.00072 -0.00072 0.00000 D26 -2.16917 0.00001 0.00000 0.00090 0.00090 -2.16827 D27 -0.24188 0.00001 0.00000 0.00091 0.00091 -0.24097 D28 2.04008 0.00001 0.00000 0.00071 0.00071 2.04078 D29 -2.04155 0.00000 0.00000 0.00077 0.00077 -2.04078 D30 2.16731 0.00001 0.00000 0.00096 0.00096 2.16827 D31 0.24006 0.00000 0.00000 0.00091 0.00091 0.24097 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 18:09:54 2013.