Entering Link 1 = C:\G09W\l1.exe PID= 7020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 13-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\DielsAlder\cis-butene\DA_TS_OP FREQ_ja2209.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51551 2.44882 0.39763 C -0.00223 3.88106 0.39841 H 0.14222 1.90212 -0.50557 H 0.14219 1.90114 1.30022 H -0.63993 4.06328 -0.50387 H -0.63834 4.06287 1.30191 C 2.58289 4.99264 1.70018 H 2.75252 5.75978 2.42655 C 3.10008 3.56019 1.7005 H 3.72012 3.0785 2.42743 C 1.82642 5.20907 0.59678 H 1.9981 4.64144 -0.29385 H 1.05482 5.95012 0.61629 C 2.65733 2.91027 0.59681 H 2.03829 3.4163 -0.11426 H 2.92773 1.88758 0.43591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1198 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,15) 1.8753 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1198 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.2687 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.2492 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.3336 calculate D2E/DX2 analytically ! ! R11 R(2,15) 2.1547 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.523 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.3552 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3552 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2558 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2554 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 97.6815 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.4693 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 119.997 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 107.6006 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 110.7429 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 137.9901 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.2561 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 110.2558 calculate D2E/DX2 analytically ! ! A11 A(1,2,11) 106.053 calculate D2E/DX2 analytically ! ! A12 A(1,2,12) 90.8842 calculate D2E/DX2 analytically ! ! A13 A(1,2,13) 132.8342 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 107.4686 calculate D2E/DX2 analytically ! ! A15 A(5,2,11) 115.7355 calculate D2E/DX2 analytically ! ! A16 A(5,2,12) 101.7393 calculate D2E/DX2 analytically ! ! A17 A(5,2,13) 100.8888 calculate D2E/DX2 analytically ! ! A18 A(5,2,15) 112.5004 calculate D2E/DX2 analytically ! ! A19 A(6,2,11) 106.9949 calculate D2E/DX2 analytically ! ! A20 A(6,2,12) 134.3185 calculate D2E/DX2 analytically ! ! A21 A(6,2,13) 92.1794 calculate D2E/DX2 analytically ! ! A22 A(6,2,15) 139.9025 calculate D2E/DX2 analytically ! ! A23 A(11,2,15) 51.9556 calculate D2E/DX2 analytically ! ! A24 A(12,2,13) 47.6344 calculate D2E/DX2 analytically ! ! A25 A(12,2,15) 32.5881 calculate D2E/DX2 analytically ! ! A26 A(13,2,15) 77.5548 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 128.3428 calculate D2E/DX2 analytically ! ! A28 A(8,7,11) 121.7834 calculate D2E/DX2 analytically ! ! A29 A(9,7,11) 109.8738 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 128.3427 calculate D2E/DX2 analytically ! ! A31 A(7,9,14) 109.8743 calculate D2E/DX2 analytically ! ! A32 A(10,9,14) 121.783 calculate D2E/DX2 analytically ! ! A33 A(2,11,7) 115.3174 calculate D2E/DX2 analytically ! ! A34 A(7,11,12) 120.2269 calculate D2E/DX2 analytically ! ! A35 A(7,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A37 A(1,14,9) 119.4974 calculate D2E/DX2 analytically ! ! A38 A(1,14,16) 91.8302 calculate D2E/DX2 analytically ! ! A39 A(9,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A40 A(9,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A42 A(2,15,14) 119.4578 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0551 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 118.5613 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -125.9468 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) -102.8063 calculate D2E/DX2 analytically ! ! D5 D(3,1,2,13) -128.0221 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,5) -118.4515 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,6) 0.0547 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,11) 115.5466 calculate D2E/DX2 analytically ! ! D9 D(4,1,2,12) 138.6871 calculate D2E/DX2 analytically ! ! D10 D(4,1,2,13) 113.4713 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,5) 126.0357 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,6) -115.4581 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,11) 0.0338 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,12) 23.1743 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,13) -2.0415 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,9) 61.9071 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,16) -171.8748 calculate D2E/DX2 analytically ! ! D18 D(3,1,14,9) -179.3264 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,16) -53.1084 calculate D2E/DX2 analytically ! ! D20 D(4,1,14,9) -53.2204 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,16) 72.9976 calculate D2E/DX2 analytically ! ! D22 D(1,2,11,7) -58.1985 calculate D2E/DX2 analytically ! ! D23 D(5,2,11,7) 179.2105 calculate D2E/DX2 analytically ! ! D24 D(6,2,11,7) 59.4894 calculate D2E/DX2 analytically ! ! D25 D(15,2,11,7) -81.4527 calculate D2E/DX2 analytically ! ! D26 D(5,2,15,14) -159.538 calculate D2E/DX2 analytically ! ! D27 D(6,2,15,14) 25.3199 calculate D2E/DX2 analytically ! ! D28 D(11,2,15,14) 94.6399 calculate D2E/DX2 analytically ! ! D29 D(12,2,15,14) 124.2962 calculate D2E/DX2 analytically ! ! D30 D(13,2,15,14) 103.6869 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 0.0365 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,14) -179.9581 calculate D2E/DX2 analytically ! ! D33 D(11,7,9,10) -179.9606 calculate D2E/DX2 analytically ! ! D34 D(11,7,9,14) 0.0447 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,2) -119.7753 calculate D2E/DX2 analytically ! ! D36 D(8,7,11,12) 153.0646 calculate D2E/DX2 analytically ! ! D37 D(8,7,11,13) -26.9354 calculate D2E/DX2 analytically ! ! D38 D(9,7,11,2) 60.2221 calculate D2E/DX2 analytically ! ! D39 D(9,7,11,12) -26.938 calculate D2E/DX2 analytically ! ! D40 D(9,7,11,13) 153.062 calculate D2E/DX2 analytically ! ! D41 D(7,9,14,1) -68.4437 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,15) -0.0018 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,16) 179.9982 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,1) 111.5612 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,15) -179.9969 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,16) 0.0031 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,2) -71.7655 calculate D2E/DX2 analytically ! ! D48 D(16,14,15,2) 108.2345 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515512 2.448821 0.397633 2 6 0 -0.002226 3.881063 0.398414 3 1 0 0.142220 1.902124 -0.505570 4 1 0 0.142188 1.901137 1.300220 5 1 0 -0.639933 4.063285 -0.503870 6 1 0 -0.638337 4.062872 1.301911 7 6 0 2.582885 4.992636 1.700177 8 1 0 2.752520 5.759781 2.426546 9 6 0 3.100076 3.560194 1.700504 10 1 0 3.720120 3.078499 2.427427 11 6 0 1.826421 5.209066 0.596779 12 1 0 1.998104 4.641442 -0.293854 13 1 0 1.054823 5.950116 0.616290 14 6 0 2.657333 2.910267 0.596810 15 1 0 2.038293 3.416296 -0.114263 16 1 0 2.927731 1.887576 0.435908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522948 0.000000 3 H 1.119821 2.180425 0.000000 4 H 1.119818 2.180417 1.805790 0.000000 5 H 2.180425 1.119818 2.298344 2.922557 0.000000 6 H 2.180424 1.119821 2.923198 2.298330 1.805782 7 C 3.527272 3.100481 4.513694 3.959083 4.013487 8 H 4.481423 3.902759 5.503862 4.792868 4.793139 9 C 3.100419 3.379745 4.045352 3.414938 4.370359 10 H 3.845265 4.314726 4.773646 3.931713 5.345312 11 C 3.062204 2.268676 3.871379 3.778077 2.933794 12 H 2.735657 2.249162 3.315568 3.673523 2.708802 13 H 3.549329 2.333625 4.298565 4.206530 2.772560 14 C 2.200000 2.838144 2.925301 2.799836 3.662364 15 H 1.875342 2.154661 2.457831 2.809214 2.782676 16 H 2.476946 3.544015 2.940351 2.916585 4.283120 6 7 8 9 10 6 H 0.000000 7 C 3.376292 0.000000 8 H 3.955025 1.070000 0.000000 9 C 3.793059 1.522950 2.342246 0.000000 10 H 4.607811 2.342245 2.850530 1.070000 0.000000 11 C 2.808203 1.355200 2.123439 2.357793 3.387725 12 H 3.135607 2.107479 3.036512 2.522084 3.579595 13 H 2.626511 2.103938 2.489062 3.327208 4.316272 14 C 3.561896 2.357800 3.387732 1.355200 2.123435 15 H 3.096443 2.464471 3.529554 2.107479 3.066404 16 H 4.265995 3.370265 4.357443 2.103938 2.452003 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.444359 2.055440 3.436438 0.000000 15 H 1.940231 1.238891 2.814457 1.070000 0.000000 16 H 3.503007 2.996754 4.477114 1.070000 1.852234 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 1.704136 0.680819 0.182096 2 6 0 1.529971 -0.832119 0.189739 3 1 0 2.589514 0.966008 -0.441422 4 1 0 1.890141 1.054907 1.221062 5 1 0 2.327263 -1.317292 -0.429070 6 1 0 1.626317 -1.228201 1.232732 7 6 0 -1.563107 -0.643851 0.291743 8 1 0 -2.304880 -1.224449 0.799265 9 6 0 -1.388839 0.869082 0.285348 10 1 0 -1.978379 1.607297 0.787722 11 6 0 -0.604631 -1.221234 -0.472796 12 1 0 -0.163048 -0.679602 -1.283066 13 1 0 -0.288364 -2.222177 -0.265456 14 6 0 -0.325526 1.207113 -0.483852 15 1 0 0.246868 0.448227 -0.975134 16 1 0 -0.057460 2.236424 -0.600294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0808173 3.0648277 2.1758234 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5890134452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.266008331656 A.U. after 16 cycles Convg = 0.2596D-08 -V/T = 1.0125 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.21D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.39D-03 Max=3.61D-02 LinEq1: Iter= 2 NonCon= 48 RMS=8.08D-04 Max=7.96D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.86D-04 Max=1.24D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.58D-05 Max=2.13D-04 LinEq1: Iter= 5 NonCon= 34 RMS=4.12D-06 Max=3.67D-05 LinEq1: Iter= 6 NonCon= 0 RMS=9.05D-07 Max=9.95D-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 -- -1.37603 -1.14733 -1.08781 -0.88133 -0.80570 Alpha occ. eigenvalues -- -0.68931 -0.63708 -0.56619 -0.53779 -0.49437 Alpha occ. eigenvalues -- -0.48950 -0.46738 -0.43502 -0.42972 -0.40716 Alpha occ. eigenvalues -- -0.33126 -0.30927 Alpha virt. eigenvalues -- -0.01107 0.02957 0.08947 0.14756 0.15068 Alpha virt. eigenvalues -- 0.15788 0.17188 0.17294 0.17572 0.17949 Alpha virt. eigenvalues -- 0.18172 0.18801 0.19601 0.19743 0.20658 Alpha virt. eigenvalues -- 0.21191 0.22544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.275982 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893812 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.894761 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900229 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901479 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.150573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857739 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150157 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860051 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.195827 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859660 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.885468 0.000000 0.000000 0.000000 14 C 0.000000 4.224766 0.000000 0.000000 15 H 0.000000 0.000000 0.829962 0.000000 16 H 0.000000 0.000000 0.000000 0.893376 Mulliken atomic charges: 1 1 C -0.226156 2 C -0.275982 3 H 0.106188 4 H 0.105239 5 H 0.099771 6 H 0.098521 7 C -0.150573 8 H 0.142261 9 C -0.150157 10 H 0.139949 11 C -0.195827 12 H 0.140340 13 H 0.114532 14 C -0.224766 15 H 0.170038 16 H 0.106624 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014730 2 C -0.077690 7 C -0.008312 9 C -0.010208 11 C 0.059044 14 C 0.051895 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.226156 2 C -0.275982 3 H 0.106188 4 H 0.105239 5 H 0.099771 6 H 0.098521 7 C -0.150573 8 H 0.142261 9 C -0.150157 10 H 0.139949 11 C -0.195827 12 H 0.140340 13 H 0.114532 14 C -0.224766 15 H 0.170038 16 H 0.106624 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014730 2 C -0.077690 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.008312 8 H 0.000000 9 C -0.010208 10 H 0.000000 11 C 0.059044 12 H 0.000000 13 H 0.000000 14 C 0.051895 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= 0.9998 Y= -0.0290 Z= 0.2537 Tot= 1.0318 N-N= 1.405890134452D+02 E-N=-2.372363662195D+02 KE=-2.122515675966D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.409 1.571 64.780 -10.417 0.372 25.796 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 -0.108137815 0.095495747 0.010817076 2 6 -0.022391554 -0.132837276 0.009016787 3 1 0.032745232 0.004003130 0.000640699 4 1 0.030112372 0.004328343 -0.001420249 5 1 0.026786639 0.016752701 0.001274137 6 1 0.024584395 0.014875835 -0.002034013 7 6 0.026796054 -0.080667641 -0.002150578 8 1 0.002850567 0.000265427 0.019034727 9 6 -0.025885079 0.078439442 -0.008879650 10 1 0.008087099 0.004019120 0.015628593 11 6 -0.028083534 0.041471796 0.021608935 12 1 -0.001921973 0.022233031 -0.035654550 13 1 -0.005918308 0.026441517 -0.008083920 14 6 0.021318680 -0.053650233 0.026638254 15 1 0.011831117 -0.021608635 -0.038273832 16 1 0.007226108 -0.019562304 -0.008162417 ------------------------------------------------------------------- Cartesian Forces: Max 0.132837276 RMS 0.038186063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077154496 RMS 0.015921780 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06327 -0.00142 0.00054 0.00716 0.00776 Eigenvalues --- 0.01060 0.01075 0.01371 0.01454 0.01646 Eigenvalues --- 0.01813 0.01975 0.02323 0.02838 0.02963 Eigenvalues --- 0.03183 0.03347 0.03809 0.04707 0.05047 Eigenvalues --- 0.05573 0.06163 0.07143 0.08384 0.09410 Eigenvalues --- 0.10116 0.13949 0.14866 0.25391 0.28287 Eigenvalues --- 0.30793 0.30877 0.31227 0.33676 0.33730 Eigenvalues --- 0.35751 0.39059 0.40503 0.40592 0.41317 Eigenvalues --- 0.59911 0.73350 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 R1 1 0.55567 0.46078 0.26108 0.17813 -0.16829 D48 A37 D39 D36 D26 1 -0.15462 0.14675 0.14133 0.13915 -0.13174 RFO step: Lambda0=4.113431375D-04 Lambda=-1.12367690D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.04917389 RMS(Int)= 0.00254161 Iteration 2 RMS(Cart)= 0.00197795 RMS(Int)= 0.00100609 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00100608 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87795 -0.07715 0.00000 -0.10149 -0.10171 2.77625 R2 2.11616 -0.01339 0.00000 -0.00909 -0.00909 2.10706 R3 2.11615 -0.01330 0.00000 -0.00858 -0.00858 2.10757 R4 4.15740 0.00001 0.00000 0.05481 0.05455 4.21195 R5 3.54388 0.00059 0.00000 0.03493 0.03611 3.57999 R6 2.11615 -0.01355 0.00000 -0.00958 -0.00958 2.10657 R7 2.11615 -0.01319 0.00000 -0.00764 -0.00764 2.10851 R8 4.28718 -0.00793 0.00000 -0.05195 -0.05273 4.23444 R9 4.25030 0.01734 0.00000 -0.02671 -0.02659 4.22371 R10 4.40991 0.02396 0.00000 0.04671 0.04661 4.45652 R11 4.07172 0.02298 0.00000 0.12805 0.12739 4.19911 R12 2.02201 0.01356 0.00000 0.01251 0.01251 2.03452 R13 2.87796 -0.04294 0.00000 -0.05614 -0.05648 2.82148 R14 2.56096 0.03352 0.00000 0.01047 0.00869 2.56964 R15 2.02201 0.01349 0.00000 0.01224 0.01224 2.03425 R16 2.56096 0.01966 0.00000 0.00340 0.00494 2.56590 R17 2.02201 0.01398 0.00000 0.01501 0.01474 2.03674 R18 2.02201 0.00728 0.00000 0.00844 0.00891 2.03092 R19 2.02201 0.02018 0.00000 0.01250 0.01484 2.03684 R20 2.02201 0.02175 0.00000 0.01304 0.01304 2.03505 A1 1.92433 0.00751 0.00000 0.02787 0.02743 1.95176 A2 1.92432 -0.00296 0.00000 0.01704 0.01772 1.94204 A3 1.70486 0.02320 0.00000 0.02030 0.01923 1.72410 A4 1.87569 0.00668 0.00000 0.01070 0.00864 1.88434 A5 2.09434 -0.01589 0.00000 -0.01219 -0.01213 2.08221 A6 1.87798 -0.01809 0.00000 -0.03873 -0.03994 1.83805 A7 1.93283 -0.01697 0.00000 -0.05881 -0.05836 1.87447 A8 2.40838 -0.00644 0.00000 -0.03558 -0.04029 2.36809 A9 1.92433 0.00891 0.00000 0.02707 0.02771 1.95204 A10 1.92433 -0.00379 0.00000 0.01041 0.01083 1.93516 A11 1.85097 0.01186 0.00000 0.03220 0.03195 1.88293 A12 1.58623 0.02396 0.00000 0.01737 0.01686 1.60309 A13 2.31839 0.01218 0.00000 0.03579 0.03346 2.35185 A14 1.87568 0.00465 0.00000 0.01363 0.01226 1.88794 A15 2.01997 -0.00913 0.00000 -0.05124 -0.05249 1.96747 A16 1.77569 -0.01925 0.00000 -0.03363 -0.03431 1.74137 A17 1.76084 -0.01299 0.00000 -0.08458 -0.08362 1.67722 A18 1.96350 -0.00394 0.00000 0.01707 0.01864 1.98214 A19 1.86741 -0.01336 0.00000 -0.03217 -0.03211 1.83530 A20 2.34430 -0.00909 0.00000 -0.02426 -0.02423 2.32007 A21 1.60883 -0.01160 0.00000 -0.00638 -0.00621 1.60262 A22 2.44176 -0.00111 0.00000 -0.03319 -0.03408 2.40768 A23 0.90680 0.01531 0.00000 0.03058 0.03208 0.93888 A24 0.83138 -0.00557 0.00000 -0.00520 -0.00529 0.82609 A25 0.56877 0.02395 0.00000 0.03166 0.03335 0.60212 A26 1.35359 0.01486 0.00000 0.02709 0.02840 1.38198 A27 2.24000 -0.02370 0.00000 -0.03549 -0.03491 2.20509 A28 2.12552 -0.00015 0.00000 -0.00157 -0.00098 2.12454 A29 1.91766 0.02385 0.00000 0.03706 0.03586 1.95352 A30 2.24000 -0.01887 0.00000 -0.03350 -0.03460 2.20540 A31 1.91767 0.01350 0.00000 0.02908 0.03123 1.94890 A32 2.12551 0.00537 0.00000 0.00442 0.00330 2.12881 A33 2.01267 -0.03479 0.00000 -0.05797 -0.05656 1.95610 A34 2.09836 0.01282 0.00000 0.01567 0.01510 2.11345 A35 2.09241 0.01040 0.00000 0.01395 0.01382 2.10624 A36 2.09241 -0.02322 0.00000 -0.02961 -0.02902 2.06340 A37 2.08562 -0.03432 0.00000 -0.05247 -0.05428 2.03135 A38 1.60274 0.01972 0.00000 0.02731 0.02883 1.63157 A39 2.09836 -0.00818 0.00000 -0.00621 -0.00473 2.09362 A40 2.09241 0.01107 0.00000 0.01876 0.01836 2.11078 A41 2.09241 -0.00289 0.00000 -0.01255 -0.01381 2.07861 A42 2.08493 -0.02615 0.00000 -0.07782 -0.07724 2.00769 D1 0.00096 0.00244 0.00000 0.02719 0.02664 0.02761 D2 2.06928 0.01136 0.00000 0.06724 0.06717 2.13645 D3 -2.19819 0.00026 0.00000 0.05216 0.05248 -2.14571 D4 -1.79431 0.01300 0.00000 0.05385 0.05392 -1.74039 D5 -2.23441 -0.00165 0.00000 0.09808 0.09860 -2.13581 D6 -2.06737 -0.00863 0.00000 -0.01387 -0.01387 -2.08124 D7 0.00095 0.00029 0.00000 0.02618 0.02666 0.02761 D8 2.01667 -0.01081 0.00000 0.01110 0.01197 2.02863 D9 2.42055 0.00193 0.00000 0.01279 0.01341 2.43395 D10 1.98045 -0.01271 0.00000 0.05702 0.05809 2.03853 D11 2.19974 0.00027 0.00000 0.03652 0.03637 2.23611 D12 -2.01512 0.00919 0.00000 0.07657 0.07689 -1.93823 D13 0.00059 -0.00191 0.00000 0.06149 0.06220 0.06279 D14 0.40447 0.01082 0.00000 0.06318 0.06364 0.46811 D15 -0.03563 -0.00382 0.00000 0.10740 0.10833 0.07269 D16 1.08048 -0.01618 0.00000 -0.10223 -0.10059 0.97989 D17 -2.99978 -0.00379 0.00000 -0.08308 -0.08274 -3.08252 D18 -3.12984 0.00270 0.00000 -0.05835 -0.05798 3.09537 D19 -0.92692 0.01509 0.00000 -0.03920 -0.04013 -0.96705 D20 -0.92887 -0.01850 0.00000 -0.11185 -0.10996 -1.03883 D21 1.27405 -0.00611 0.00000 -0.09271 -0.09211 1.18194 D22 -1.01576 0.01861 0.00000 -0.04375 -0.04359 -1.05934 D23 3.12781 0.00410 0.00000 -0.06963 -0.06800 3.05981 D24 1.03829 0.01364 0.00000 -0.03140 -0.03148 1.00680 D25 -1.42162 0.01092 0.00000 0.00047 0.00174 -1.41988 D26 -2.78446 -0.00809 0.00000 -0.09549 -0.09493 -2.87939 D27 0.44191 -0.00073 0.00000 -0.04973 -0.05013 0.39178 D28 1.65178 -0.00228 0.00000 -0.02407 -0.02324 1.62853 D29 2.16938 0.00472 0.00000 -0.02381 -0.02353 2.14585 D30 1.80968 -0.00034 0.00000 -0.01042 -0.01132 1.79836 D31 0.00064 0.00208 0.00000 0.02610 0.02588 0.02652 D32 -3.14086 -0.00968 0.00000 0.01303 0.01282 -3.12805 D33 -3.14091 0.00867 0.00000 0.03523 0.03444 -3.10646 D34 0.00078 -0.00309 0.00000 0.02215 0.02138 0.02216 D35 -2.09047 0.00015 0.00000 0.00316 0.00298 -2.08750 D36 2.67148 0.00053 0.00000 0.01852 0.01857 2.69005 D37 -0.47011 0.00334 0.00000 0.03434 0.03401 -0.43610 D38 1.05107 -0.00593 0.00000 -0.00526 -0.00513 1.04594 D39 -0.47016 -0.00555 0.00000 0.01010 0.01046 -0.45970 D40 2.67144 -0.00275 0.00000 0.02592 0.02590 2.69734 D41 -1.19457 0.02287 0.00000 0.04092 0.04041 -1.15416 D42 -0.00003 0.00684 0.00000 0.00995 0.01020 0.01017 D43 3.14156 0.01442 0.00000 0.03050 0.03073 -3.11089 D44 1.94711 0.01202 0.00000 0.02886 0.02801 1.97512 D45 -3.14154 -0.00401 0.00000 -0.00212 -0.00220 3.13945 D46 0.00005 0.00356 0.00000 0.01844 0.01833 0.01838 D47 -1.25254 0.01646 0.00000 0.05999 0.05862 -1.19392 D48 1.88905 0.00888 0.00000 0.03943 0.03847 1.92752 Item Value Threshold Converged? Maximum Force 0.077154 0.000450 NO RMS Force 0.015922 0.000300 NO Maximum Displacement 0.166675 0.001800 NO RMS Displacement 0.049162 0.001200 NO Predicted change in Energy=-4.029381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505142 2.480967 0.372502 2 6 0 0.019114 3.865849 0.437413 3 1 0 0.136688 1.954574 -0.538760 4 1 0 0.178555 1.895372 1.263717 5 1 0 -0.646403 4.112572 -0.422165 6 1 0 -0.550137 4.043668 1.380435 7 6 0 2.550627 4.970076 1.675401 8 1 0 2.718628 5.725563 2.423820 9 6 0 3.064704 3.568557 1.701944 10 1 0 3.652865 3.119212 2.483586 11 6 0 1.802930 5.215806 0.566522 12 1 0 1.957282 4.659203 -0.343433 13 1 0 1.049971 5.982641 0.571741 14 6 0 2.687328 2.875228 0.597162 15 1 0 2.096598 3.357002 -0.164872 16 1 0 2.953838 1.838879 0.476048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469127 0.000000 3 H 1.115010 2.149351 0.000000 4 H 1.115278 2.142657 1.803935 0.000000 5 H 2.149346 1.114747 2.298648 2.904949 0.000000 6 H 2.138124 1.115775 2.918793 2.271517 1.806483 7 C 3.475229 3.026630 4.452288 3.905127 3.918685 8 H 4.431120 3.832978 5.446435 4.740061 4.693059 9 C 3.082470 3.311048 4.024795 3.364736 4.310465 10 H 3.843460 4.236559 4.780634 3.880296 5.283357 11 C 3.033355 2.240771 3.825395 3.761643 2.862492 12 H 2.714034 2.235090 3.266149 3.658628 2.661612 13 H 3.549402 2.358288 4.276988 4.236032 2.713428 14 C 2.228867 2.850652 2.940015 2.774591 3.699164 15 H 1.894449 2.222074 2.438820 2.802876 2.856771 16 H 2.533596 3.566890 2.996591 2.885448 4.351804 6 7 8 9 10 6 H 0.000000 7 C 3.249611 0.000000 8 H 3.821288 1.076622 0.000000 9 C 3.660078 1.493062 2.300771 0.000000 10 H 4.442610 2.300823 2.769375 1.076480 0.000000 11 C 2.751960 1.359796 2.132583 2.365308 3.390147 12 H 3.104473 2.127061 3.061774 2.568941 3.638489 13 H 2.640824 2.120217 2.506132 3.341303 4.316183 14 C 3.529865 2.360016 3.385568 1.357815 2.133163 15 H 3.140809 2.488926 3.563471 2.113525 3.081045 16 H 4.237552 3.377191 4.353786 2.122946 2.481552 11 12 13 14 15 11 C 0.000000 12 H 1.077799 0.000000 13 H 1.074714 1.847226 0.000000 14 C 2.502280 2.144820 3.512492 0.000000 15 H 2.018992 1.321749 2.920960 1.077852 0.000000 16 H 3.568811 3.101435 4.561209 1.076901 1.857508 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 1.698823 0.652698 0.164043 2 6 0 1.499251 -0.801656 0.222013 3 1 0 2.574739 0.926038 -0.469443 4 1 0 1.863471 1.079353 1.181246 5 1 0 2.278914 -1.350640 -0.355397 6 1 0 1.526871 -1.165063 1.276587 7 6 0 -1.522748 -0.645316 0.281769 8 1 0 -2.265375 -1.219035 0.809468 9 6 0 -1.374938 0.840303 0.299764 10 1 0 -1.976638 1.534774 0.860545 11 6 0 -0.578063 -1.240264 -0.494539 12 1 0 -0.120207 -0.713620 -1.315918 13 1 0 -0.278597 -2.256152 -0.312048 14 6 0 -0.347175 1.251329 -0.486634 15 1 0 0.235565 0.527434 -1.032670 16 1 0 -0.089644 2.294345 -0.560863 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0219012 3.1351754 2.2133151 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8359393853 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.225999452877 A.U. after 14 cycles Convg = 0.6335D-08 -V/T = 1.0106 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 -0.093172262 0.070953556 0.014450958 2 6 -0.028689200 -0.106595291 0.006840616 3 1 0.030758707 0.001750989 -0.002141051 4 1 0.028750406 0.001325409 0.000039098 5 1 0.024329607 0.017308590 -0.001706176 6 1 0.021402621 0.016267994 -0.000736818 7 6 0.018952009 -0.060526135 -0.003870989 8 1 0.000736738 -0.000778470 0.015116562 9 6 -0.018844833 0.058571167 -0.012006853 10 1 0.005491972 0.003797257 0.011845586 11 6 -0.022908998 0.030334790 0.019006297 12 1 -0.001399237 0.019295911 -0.026678851 13 1 -0.002605452 0.023273756 -0.006102692 14 6 0.014949577 -0.041397652 0.023704390 15 1 0.016361157 -0.019958152 -0.032399243 16 1 0.005887187 -0.013623719 -0.005360836 ------------------------------------------------------------------- Cartesian Forces: Max 0.106595291 RMS 0.030916694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053659023 RMS 0.012431193 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.06314 -0.00333 0.00108 0.00717 0.00776 Eigenvalues --- 0.01067 0.01087 0.01369 0.01455 0.01652 Eigenvalues --- 0.01818 0.01975 0.02323 0.02839 0.02966 Eigenvalues --- 0.03179 0.03345 0.03811 0.04714 0.05088 Eigenvalues --- 0.05585 0.06156 0.07139 0.08374 0.09410 Eigenvalues --- 0.10115 0.13878 0.14916 0.25531 0.28380 Eigenvalues --- 0.30793 0.30877 0.31228 0.33674 0.33715 Eigenvalues --- 0.35746 0.39249 0.40510 0.40600 0.41312 Eigenvalues --- 0.59899 0.73305 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 R1 1 0.55493 0.46375 0.25998 0.18367 -0.16547 D48 A37 D39 D36 D26 1 -0.15442 0.14140 0.13918 0.13783 -0.13397 RFO step: Lambda0=2.573032112D-04 Lambda=-8.61051497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.05005446 RMS(Int)= 0.00235220 Iteration 2 RMS(Cart)= 0.00217081 RMS(Int)= 0.00111368 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00111367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77625 -0.05366 0.00000 -0.10036 -0.10036 2.67588 R2 2.10706 -0.00924 0.00000 -0.00874 -0.00874 2.09833 R3 2.10757 -0.00908 0.00000 -0.00686 -0.00686 2.10071 R4 4.21195 -0.00072 0.00000 -0.01938 -0.01846 4.19348 R5 3.57999 0.00331 0.00000 0.04104 0.04211 3.62210 R6 2.10657 -0.00938 0.00000 -0.00904 -0.00904 2.09753 R7 2.10851 -0.00895 0.00000 -0.00760 -0.00760 2.10091 R8 4.23444 -0.00716 0.00000 0.03478 0.03305 4.26750 R9 4.22371 0.01492 0.00000 0.05125 0.05098 4.27469 R10 4.45652 0.02010 0.00000 0.07005 0.07041 4.52693 R11 4.19911 0.02268 0.00000 0.06852 0.06684 4.26595 R12 2.03452 0.01008 0.00000 0.01199 0.01199 2.04651 R13 2.82148 -0.03180 0.00000 -0.05841 -0.05818 2.76330 R14 2.56964 0.02238 0.00000 0.00529 0.00583 2.57547 R15 2.03425 0.01002 0.00000 0.01165 0.01165 2.04590 R16 2.56590 0.01332 0.00000 0.00690 0.00655 2.57245 R17 2.03674 0.00996 0.00000 0.01059 0.01241 2.04915 R18 2.03092 0.00534 0.00000 0.00649 0.00704 2.03795 R19 2.03684 0.01574 0.00000 0.01555 0.01573 2.05258 R20 2.03505 0.01517 0.00000 0.01064 0.01064 2.04568 A1 1.95176 0.00794 0.00000 0.04466 0.04675 1.99851 A2 1.94204 0.00044 0.00000 0.02392 0.02365 1.96569 A3 1.72410 0.01806 0.00000 0.05475 0.05466 1.77876 A4 1.88434 0.00426 0.00000 0.01028 0.00552 1.88985 A5 2.08221 -0.01506 0.00000 -0.09416 -0.09646 1.98576 A6 1.83805 -0.01679 0.00000 -0.06165 -0.06240 1.77565 A7 1.87447 -0.01543 0.00000 -0.03502 -0.03568 1.83879 A8 2.36809 -0.00845 0.00000 -0.02472 -0.02628 2.34181 A9 1.95204 0.00868 0.00000 0.03305 0.03304 1.98508 A10 1.93516 -0.00086 0.00000 0.02222 0.02202 1.95718 A11 1.88293 0.00916 0.00000 -0.00265 -0.00410 1.87883 A12 1.60309 0.01830 0.00000 0.04368 0.04356 1.64665 A13 2.35185 0.00908 0.00000 -0.00695 -0.01039 2.34146 A14 1.88794 0.00349 0.00000 0.01353 0.01168 1.89962 A15 1.96747 -0.00982 0.00000 -0.02034 -0.02009 1.94739 A16 1.74137 -0.01726 0.00000 -0.05414 -0.05380 1.68757 A17 1.67722 -0.01175 0.00000 0.00429 0.00518 1.68240 A18 1.98214 -0.00296 0.00000 -0.04943 -0.04936 1.93278 A19 1.83530 -0.01202 0.00000 -0.05019 -0.04926 1.78604 A20 2.32007 -0.00883 0.00000 -0.04733 -0.05015 2.26992 A21 1.60262 -0.01114 0.00000 -0.07547 -0.07429 1.52834 A22 2.40768 -0.00126 0.00000 0.02871 0.02820 2.43589 A23 0.93888 0.01353 0.00000 0.02048 0.02148 0.96036 A24 0.82609 -0.00483 0.00000 -0.01485 -0.01427 0.81182 A25 0.60212 0.02052 0.00000 0.03839 0.03976 0.64188 A26 1.38198 0.01299 0.00000 0.01720 0.01853 1.40052 A27 2.20509 -0.01842 0.00000 -0.03508 -0.03558 2.16952 A28 2.12454 -0.00023 0.00000 -0.00101 -0.00150 2.12304 A29 1.95352 0.01862 0.00000 0.03601 0.03693 1.99046 A30 2.20540 -0.01579 0.00000 -0.03460 -0.03469 2.17071 A31 1.94890 0.01264 0.00000 0.03099 0.03098 1.97988 A32 2.12881 0.00305 0.00000 0.00335 0.00323 2.13204 A33 1.95610 -0.02643 0.00000 -0.03951 -0.04026 1.91585 A34 2.11345 0.00921 0.00000 0.01443 0.01538 2.12883 A35 2.10624 0.00794 0.00000 0.00850 0.00767 2.11391 A36 2.06340 -0.01719 0.00000 -0.02289 -0.02300 2.04039 A37 2.03135 -0.02769 0.00000 -0.07295 -0.07207 1.95928 A38 1.63157 0.01572 0.00000 0.03852 0.03867 1.67023 A39 2.09362 -0.00683 0.00000 -0.01665 -0.01645 2.07717 A40 2.11078 0.00897 0.00000 0.01762 0.01825 2.12903 A41 2.07861 -0.00223 0.00000 -0.00087 -0.00172 2.07689 A42 2.00769 -0.01974 0.00000 -0.02663 -0.02768 1.98001 D1 0.02761 0.00175 0.00000 -0.02344 -0.02416 0.00345 D2 2.13645 0.01154 0.00000 0.03183 0.03188 2.16833 D3 -2.14571 0.00192 0.00000 -0.01785 -0.01782 -2.16353 D4 -1.74039 0.01187 0.00000 0.01334 0.01127 -1.72912 D5 -2.13581 -0.00004 0.00000 -0.07167 -0.07073 -2.20654 D6 -2.08124 -0.00951 0.00000 -0.08424 -0.08469 -2.16592 D7 0.02761 0.00028 0.00000 -0.02897 -0.02865 -0.00104 D8 2.02863 -0.00934 0.00000 -0.07865 -0.07835 1.95029 D9 2.43395 0.00061 0.00000 -0.04747 -0.04925 2.38470 D10 2.03853 -0.01130 0.00000 -0.13247 -0.13126 1.90727 D11 2.23611 -0.00111 0.00000 -0.07943 -0.08068 2.15543 D12 -1.93823 0.00867 0.00000 -0.02416 -0.02464 -1.96287 D13 0.06279 -0.00094 0.00000 -0.07384 -0.07434 -0.01155 D14 0.46811 0.00901 0.00000 -0.04266 -0.04524 0.42287 D15 0.07269 -0.00290 0.00000 -0.12766 -0.12725 -0.05456 D16 0.97989 -0.01223 0.00000 0.04047 0.04070 1.02059 D17 -3.08252 -0.00346 0.00000 0.05440 0.05438 -3.02814 D18 3.09537 0.00347 0.00000 0.08875 0.08583 -3.10199 D19 -0.96705 0.01223 0.00000 0.10267 0.09951 -0.86753 D20 -1.03883 -0.01537 0.00000 0.00243 0.00422 -1.03461 D21 1.18194 -0.00660 0.00000 0.01635 0.01791 1.19984 D22 -1.05934 0.01460 0.00000 0.09767 0.09676 -0.96258 D23 3.05981 0.00351 0.00000 0.07109 0.07118 3.13099 D24 1.00680 0.01185 0.00000 0.09632 0.09564 1.10244 D25 -1.41988 0.00965 0.00000 0.02707 0.02770 -1.39218 D26 -2.87939 -0.00808 0.00000 0.00466 0.00478 -2.87461 D27 0.39178 0.00047 0.00000 0.09101 0.09096 0.48275 D28 1.62853 -0.00148 0.00000 -0.00794 -0.00745 1.62108 D29 2.14585 0.00235 0.00000 -0.00556 -0.00493 2.14091 D30 1.79836 -0.00120 0.00000 -0.01618 -0.01634 1.78202 D31 0.02652 0.00140 0.00000 -0.00786 -0.00821 0.01831 D32 -3.12805 -0.00749 0.00000 -0.03061 -0.03067 3.12447 D33 -3.10646 0.00593 0.00000 0.00326 0.00308 -3.10338 D34 0.02216 -0.00296 0.00000 -0.01950 -0.01937 0.00279 D35 -2.08750 0.00073 0.00000 0.00675 0.00650 -2.08099 D36 2.69005 0.00093 0.00000 0.01314 0.01339 2.70345 D37 -0.43610 0.00385 0.00000 0.00985 0.00941 -0.42669 D38 1.04594 -0.00367 0.00000 -0.00399 -0.00466 1.04128 D39 -0.45970 -0.00347 0.00000 0.00240 0.00223 -0.45746 D40 2.69734 -0.00055 0.00000 -0.00089 -0.00175 2.69559 D41 -1.15416 0.01674 0.00000 0.02658 0.02676 -1.12740 D42 0.01017 0.00608 0.00000 0.02596 0.02616 0.03634 D43 -3.11089 0.01121 0.00000 0.02075 0.02068 -3.09021 D44 1.97512 0.00813 0.00000 0.00464 0.00453 1.97965 D45 3.13945 -0.00253 0.00000 0.00402 0.00394 -3.13980 D46 0.01838 0.00261 0.00000 -0.00119 -0.00154 0.01684 D47 -1.19392 0.01321 0.00000 0.00900 0.00897 -1.18496 D48 1.92752 0.00831 0.00000 0.01434 0.01452 1.94204 Item Value Threshold Converged? Maximum Force 0.053659 0.000450 NO RMS Force 0.012431 0.000300 NO Maximum Displacement 0.171453 0.001800 NO RMS Displacement 0.050645 0.001200 NO Predicted change in Energy=-3.459363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503905 2.524740 0.424079 2 6 0 0.013117 3.852959 0.415953 3 1 0 0.195176 1.914287 -0.450559 4 1 0 0.228884 1.972844 1.349032 5 1 0 -0.615605 4.091572 -0.467105 6 1 0 -0.557769 4.094307 1.338899 7 6 0 2.526099 4.923621 1.672077 8 1 0 2.684133 5.634834 2.473335 9 6 0 3.043573 3.555973 1.670108 10 1 0 3.619734 3.119298 2.476004 11 6 0 1.788593 5.239884 0.570485 12 1 0 1.934882 4.740936 -0.381092 13 1 0 1.035506 6.010982 0.606517 14 6 0 2.695194 2.846819 0.561584 15 1 0 2.117543 3.336510 -0.217070 16 1 0 2.964766 1.805605 0.438815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416017 0.000000 3 H 1.110387 2.131299 0.000000 4 H 1.111649 2.109982 1.800859 0.000000 5 H 2.121903 1.109963 2.323404 2.915565 0.000000 6 H 2.104184 1.111751 2.919174 2.262639 1.806932 7 C 3.376595 3.006533 4.358311 3.753484 3.890849 8 H 4.315730 3.813427 5.346638 4.549998 4.681465 9 C 3.010970 3.293139 3.912253 3.245283 4.271315 10 H 3.777868 4.217790 4.663092 3.752638 5.248362 11 C 3.007301 2.258263 3.826369 3.703023 2.859262 12 H 2.758173 2.262070 3.319841 3.683218 2.633259 13 H 3.531256 2.395549 4.313522 4.184320 2.750085 14 C 2.219096 2.868285 2.853794 2.732507 3.683612 15 H 1.916734 2.257442 2.402651 2.807008 2.846530 16 H 2.563827 3.592271 2.910915 2.888168 4.343430 6 7 8 9 10 6 H 0.000000 7 C 3.210765 0.000000 8 H 3.764319 1.082965 0.000000 9 C 3.656387 1.462274 2.257440 0.000000 10 H 4.437926 2.257857 2.683893 1.082643 0.000000 11 C 2.721804 1.362880 2.139817 2.370591 3.388358 12 H 3.096741 2.144391 3.083535 2.615484 3.692078 13 H 2.597798 2.130644 2.518823 3.345240 4.305236 14 C 3.569624 2.361121 3.380524 1.361283 2.143368 15 H 3.186313 2.500942 3.583517 2.113559 3.091344 16 H 4.296110 3.381625 4.345230 2.141514 2.510959 11 12 13 14 15 11 C 0.000000 12 H 1.084366 0.000000 13 H 1.078439 1.843168 0.000000 14 C 2.559055 2.248197 3.573305 0.000000 15 H 2.085973 1.425721 3.000317 1.086176 0.000000 16 H 3.632491 3.216998 4.629835 1.082529 1.868593 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 -1.638409 0.654567 -0.203734 2 6 0 -1.529553 -0.757243 -0.197004 3 1 0 -2.473744 1.055029 0.408478 4 1 0 -1.727254 1.071761 -1.230291 5 1 0 -2.301770 -1.261972 0.420207 6 1 0 -1.554586 -1.184268 -1.223168 7 6 0 1.473484 -0.652628 -0.297336 8 1 0 2.194269 -1.209400 -0.883243 9 6 0 1.367515 0.805784 -0.290330 10 1 0 1.988273 1.466575 -0.882047 11 6 0 0.556531 -1.279823 0.492137 12 1 0 0.114992 -0.794966 1.355739 13 1 0 0.244767 -2.291864 0.288160 14 6 0 0.369956 1.272361 0.509842 15 1 0 -0.220699 0.563564 1.083002 16 1 0 0.138610 2.327436 0.581709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9495070 3.2111007 2.2502277 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0914310561 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.192428120350 A.U. after 17 cycles Convg = 0.4361D-08 -V/T = 1.0090 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 -0.077189712 0.032470190 0.010571040 2 6 -0.035084855 -0.070037105 0.009622073 3 1 0.027786782 0.001585819 -0.004148262 4 1 0.026399665 -0.000153378 0.001763764 5 1 0.021512648 0.017555632 -0.003764138 6 1 0.018640983 0.017327033 0.000900414 7 6 0.010945906 -0.035953773 -0.007177712 8 1 -0.001238772 -0.001589531 0.011430828 9 6 -0.010650563 0.034549816 -0.011122455 10 1 0.003901460 0.002626725 0.008273393 11 6 -0.017800886 0.020758292 0.016662056 12 1 -0.000739840 0.015992335 -0.017969567 13 1 -0.000623697 0.020684807 -0.003739419 14 6 0.010043601 -0.029478778 0.019862541 15 1 0.019370517 -0.017958886 -0.027429738 16 1 0.004726764 -0.008379200 -0.003734819 ------------------------------------------------------------------- Cartesian Forces: Max 0.077189712 RMS 0.022530827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022592643 RMS 0.008852015 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.06303 -0.00653 0.00094 0.00715 0.00774 Eigenvalues --- 0.01067 0.01075 0.01363 0.01443 0.01646 Eigenvalues --- 0.01804 0.01973 0.02201 0.02838 0.02971 Eigenvalues --- 0.03166 0.03345 0.03819 0.04735 0.05215 Eigenvalues --- 0.05657 0.06148 0.07113 0.08338 0.09411 Eigenvalues --- 0.10107 0.13615 0.14992 0.25914 0.28799 Eigenvalues --- 0.30793 0.30877 0.31301 0.33668 0.33698 Eigenvalues --- 0.35854 0.40055 0.40539 0.40919 0.41384 Eigenvalues --- 0.59865 0.73234 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 R1 1 0.56049 0.46317 0.25847 0.18678 -0.15985 D48 A37 D39 D36 D26 1 -0.15421 0.14144 0.13847 0.13742 -0.13051 RFO step: Lambda0=1.295260108D-04 Lambda=-6.21678749D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.04897212 RMS(Int)= 0.00186438 Iteration 2 RMS(Cart)= 0.00184738 RMS(Int)= 0.00094194 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00094193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67588 -0.02058 0.00000 -0.01780 -0.01811 2.65777 R2 2.09833 -0.00533 0.00000 -0.00873 -0.00873 2.08959 R3 2.10071 -0.00499 0.00000 -0.00700 -0.00700 2.09371 R4 4.19348 -0.00087 0.00000 -0.01659 -0.01645 4.17704 R5 3.62210 0.00529 0.00000 0.06739 0.06848 3.69059 R6 2.09753 -0.00542 0.00000 -0.00919 -0.00919 2.08834 R7 2.10091 -0.00506 0.00000 -0.00811 -0.00811 2.09279 R8 4.26750 -0.00578 0.00000 0.02301 0.02175 4.28925 R9 4.27469 0.01202 0.00000 0.03855 0.03825 4.31294 R10 4.52693 0.01652 0.00000 0.08863 0.08880 4.61573 R11 4.26595 0.02259 0.00000 0.09965 0.09866 4.36460 R12 2.04651 0.00723 0.00000 0.01033 0.01033 2.05684 R13 2.76330 -0.01466 0.00000 -0.02354 -0.02327 2.74002 R14 2.57547 0.01356 0.00000 0.00046 0.00096 2.57643 R15 2.04590 0.00718 0.00000 0.00981 0.00981 2.05571 R16 2.57245 0.00737 0.00000 0.00056 0.00030 2.57276 R17 2.04915 0.00712 0.00000 0.00999 0.01144 2.06059 R18 2.03795 0.00383 0.00000 0.00820 0.00878 2.04674 R19 2.05258 0.01207 0.00000 0.01015 0.01063 2.06320 R20 2.04568 0.00966 0.00000 0.00797 0.00797 2.05365 A1 1.99851 0.00884 0.00000 0.04225 0.04305 2.04156 A2 1.96569 0.00270 0.00000 0.02581 0.02517 1.99086 A3 1.77876 0.01185 0.00000 0.03744 0.03686 1.81562 A4 1.88985 0.00162 0.00000 0.02075 0.01612 1.90597 A5 1.98576 -0.01404 0.00000 -0.09728 -0.09797 1.88779 A6 1.77565 -0.01408 0.00000 -0.07145 -0.07130 1.70435 A7 1.83879 -0.01285 0.00000 -0.03826 -0.03802 1.80077 A8 2.34181 -0.00789 0.00000 -0.03127 -0.03185 2.30996 A9 1.98508 0.00773 0.00000 0.03291 0.03233 2.01741 A10 1.95718 0.00160 0.00000 0.02466 0.02406 1.98124 A11 1.87883 0.00620 0.00000 -0.00499 -0.00589 1.87294 A12 1.64665 0.01337 0.00000 0.03847 0.03842 1.68507 A13 2.34146 0.00578 0.00000 -0.01401 -0.01655 2.32491 A14 1.89962 0.00238 0.00000 0.02842 0.02585 1.92547 A15 1.94739 -0.00939 0.00000 -0.03333 -0.03296 1.91443 A16 1.68757 -0.01434 0.00000 -0.06409 -0.06362 1.62395 A17 1.68240 -0.01040 0.00000 -0.00574 -0.00453 1.67787 A18 1.93278 -0.00259 0.00000 -0.06018 -0.05995 1.87283 A19 1.78604 -0.01066 0.00000 -0.05832 -0.05768 1.72836 A20 2.26992 -0.00987 0.00000 -0.06227 -0.06416 2.20576 A21 1.52834 -0.01037 0.00000 -0.07791 -0.07713 1.45120 A22 2.43589 -0.00104 0.00000 0.01816 0.01738 2.45327 A23 0.96036 0.01164 0.00000 0.02590 0.02661 0.98697 A24 0.81182 -0.00374 0.00000 -0.01337 -0.01285 0.79897 A25 0.64188 0.01718 0.00000 0.04052 0.04160 0.68348 A26 1.40052 0.01126 0.00000 0.02161 0.02254 1.42306 A27 2.16952 -0.01349 0.00000 -0.03365 -0.03408 2.13544 A28 2.12304 -0.00099 0.00000 -0.00114 -0.00155 2.12149 A29 1.99046 0.01443 0.00000 0.03457 0.03534 2.02580 A30 2.17071 -0.01158 0.00000 -0.03079 -0.03084 2.13987 A31 1.97988 0.01001 0.00000 0.02677 0.02673 2.00661 A32 2.13204 0.00138 0.00000 0.00336 0.00327 2.13531 A33 1.91585 -0.01923 0.00000 -0.03457 -0.03498 1.88086 A34 2.12883 0.00646 0.00000 0.01061 0.01122 2.14005 A35 2.11391 0.00557 0.00000 0.00443 0.00372 2.11763 A36 2.04039 -0.01205 0.00000 -0.01517 -0.01514 2.02525 A37 1.95928 -0.01885 0.00000 -0.05954 -0.05922 1.90005 A38 1.67023 0.01018 0.00000 0.02944 0.02974 1.69997 A39 2.07717 -0.00610 0.00000 -0.00631 -0.00591 2.07126 A40 2.12903 0.00717 0.00000 0.01270 0.01305 2.14208 A41 2.07689 -0.00110 0.00000 -0.00615 -0.00705 2.06984 A42 1.98001 -0.01332 0.00000 -0.03427 -0.03481 1.94520 D1 0.00345 0.00111 0.00000 -0.02506 -0.02556 -0.02212 D2 2.16833 0.01170 0.00000 0.05902 0.05974 2.22807 D3 -2.16353 0.00330 0.00000 -0.00086 -0.00046 -2.16399 D4 -1.72912 0.00965 0.00000 0.02308 0.02169 -1.70742 D5 -2.20654 0.00150 0.00000 -0.04703 -0.04546 -2.25200 D6 -2.16592 -0.01056 0.00000 -0.10949 -0.11053 -2.27645 D7 -0.00104 0.00002 0.00000 -0.02541 -0.02522 -0.02626 D8 1.95029 -0.00838 0.00000 -0.08530 -0.08542 1.86486 D9 2.38470 -0.00203 0.00000 -0.06135 -0.06327 2.32143 D10 1.90727 -0.01017 0.00000 -0.13146 -0.13042 1.77685 D11 2.15543 -0.00317 0.00000 -0.09577 -0.09734 2.05809 D12 -1.96287 0.00741 0.00000 -0.01169 -0.01204 -1.97491 D13 -0.01155 -0.00099 0.00000 -0.07157 -0.07224 -0.08379 D14 0.42287 0.00536 0.00000 -0.04763 -0.05009 0.37278 D15 -0.05456 -0.00278 0.00000 -0.11774 -0.11724 -0.17180 D16 1.02059 -0.00895 0.00000 0.04438 0.04402 1.06461 D17 -3.02814 -0.00290 0.00000 0.05022 0.04985 -2.97829 D18 -3.10199 0.00210 0.00000 0.06779 0.06557 -3.03642 D19 -0.86753 0.00815 0.00000 0.07364 0.07141 -0.79613 D20 -1.03461 -0.01200 0.00000 0.01472 0.01609 -1.01853 D21 1.19984 -0.00595 0.00000 0.02057 0.02192 1.22177 D22 -0.96258 0.01054 0.00000 0.08960 0.08874 -0.87385 D23 3.13099 0.00263 0.00000 0.07382 0.07397 -3.07822 D24 1.10244 0.00983 0.00000 0.08743 0.08687 1.18931 D25 -1.39218 0.00850 0.00000 0.02680 0.02749 -1.36469 D26 -2.87461 -0.00795 0.00000 -0.01135 -0.01154 -2.88615 D27 0.48275 0.00078 0.00000 0.08599 0.08573 0.56847 D28 1.62108 -0.00064 0.00000 -0.01408 -0.01369 1.60739 D29 2.14091 0.00077 0.00000 -0.01676 -0.01581 2.12510 D30 1.78202 -0.00127 0.00000 -0.02224 -0.02263 1.75938 D31 0.01831 0.00052 0.00000 -0.01106 -0.01139 0.00692 D32 3.12447 -0.00557 0.00000 -0.03149 -0.03159 3.09288 D33 -3.10338 0.00338 0.00000 0.00139 0.00108 -3.10229 D34 0.00279 -0.00271 0.00000 -0.01904 -0.01912 -0.01634 D35 -2.08099 0.00102 0.00000 0.01066 0.01042 -2.07057 D36 2.70345 0.00106 0.00000 0.01838 0.01851 2.72196 D37 -0.42669 0.00428 0.00000 0.03277 0.03241 -0.39428 D38 1.04128 -0.00192 0.00000 -0.00185 -0.00236 1.03893 D39 -0.45746 -0.00188 0.00000 0.00587 0.00573 -0.45173 D40 2.69559 0.00134 0.00000 0.02026 0.01963 2.71522 D41 -1.12740 0.01084 0.00000 0.01659 0.01683 -1.11057 D42 0.03634 0.00506 0.00000 0.03628 0.03621 0.07254 D43 -3.09021 0.00777 0.00000 0.01762 0.01748 -3.07273 D44 1.97965 0.00460 0.00000 -0.00412 -0.00410 1.97555 D45 -3.13980 -0.00118 0.00000 0.01556 0.01527 -3.12452 D46 0.01684 0.00153 0.00000 -0.00310 -0.00346 0.01339 D47 -1.18496 0.01091 0.00000 0.01184 0.01176 -1.17319 D48 1.94204 0.00836 0.00000 0.03011 0.02988 1.97193 Item Value Threshold Converged? Maximum Force 0.022593 0.000450 NO RMS Force 0.008852 0.000300 NO Maximum Displacement 0.155530 0.001800 NO RMS Displacement 0.049393 0.001200 NO Predicted change in Energy=-2.588951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505035 2.542081 0.471943 2 6 0 0.000227 3.852798 0.399544 3 1 0 0.264190 1.864750 -0.368256 4 1 0 0.289089 2.026926 1.428774 5 1 0 -0.578350 4.091832 -0.511149 6 1 0 -0.560618 4.160882 1.303424 7 6 0 2.496070 4.887697 1.664008 8 1 0 2.644395 5.554293 2.511555 9 6 0 3.022232 3.536825 1.637979 10 1 0 3.588041 3.112106 2.464331 11 6 0 1.766306 5.267507 0.576805 12 1 0 1.902983 4.820249 -0.408229 13 1 0 1.026566 6.055887 0.642506 14 6 0 2.697753 2.814900 0.530248 15 1 0 2.141749 3.306008 -0.270815 16 1 0 2.972063 1.770428 0.408393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406433 0.000000 3 H 1.105765 2.147447 0.000000 4 H 1.107945 2.115789 1.804505 0.000000 5 H 2.131178 1.105102 2.385411 2.963036 0.000000 6 H 2.108909 1.107457 2.957540 2.300322 1.815973 7 C 3.299569 2.983139 4.271954 3.620788 3.849256 8 H 4.220225 3.787783 5.250849 4.377464 4.654204 9 C 2.947107 3.281169 3.798369 3.129477 4.229772 10 H 3.714763 4.205280 4.541743 3.623958 5.212692 11 C 3.004955 2.269771 3.837740 3.661883 2.839590 12 H 2.814074 2.282310 3.379677 3.712396 2.588088 13 H 3.556392 2.442540 4.378183 4.170685 2.786429 14 C 2.210394 2.893261 2.762666 2.688849 3.667139 15 H 1.952974 2.309649 2.368954 2.820815 2.841517 16 H 2.585675 3.628795 2.818627 2.881895 4.340496 6 7 8 9 10 6 H 0.000000 7 C 3.162534 0.000000 8 H 3.697740 1.088433 0.000000 9 C 3.652148 1.449958 2.230711 0.000000 10 H 4.433848 2.232855 2.618583 1.087835 0.000000 11 C 2.677158 1.363386 2.143955 2.387195 3.395177 12 H 3.071458 2.156495 3.100589 2.662116 3.742830 13 H 2.558713 2.137189 2.522362 3.364420 4.306512 14 C 3.609217 2.371197 3.381227 1.361444 2.149796 15 H 3.242195 2.524049 3.612343 2.114715 3.100062 16 H 4.358347 3.394186 4.341462 2.152802 2.531089 11 12 13 14 15 11 C 0.000000 12 H 1.090419 0.000000 13 H 1.083086 1.843625 0.000000 14 C 2.623936 2.352408 3.648214 0.000000 15 H 2.169539 1.539097 3.104775 1.091801 0.000000 16 H 3.702941 3.333348 4.712210 1.086746 1.873165 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 -1.590709 0.667983 -0.240792 2 6 0 -1.550130 -0.736406 -0.176777 3 1 0 -2.371003 1.174935 0.356585 4 1 0 -1.600402 1.073200 -1.271931 5 1 0 -2.296855 -1.205635 0.489163 6 1 0 -1.560678 -1.224554 -1.170790 7 6 0 1.429124 -0.659873 -0.308327 8 1 0 2.130165 -1.193863 -0.947141 9 6 0 1.353709 0.787830 -0.279247 10 1 0 1.987368 1.420345 -0.897134 11 6 0 0.540338 -1.322207 0.485521 12 1 0 0.109636 -0.877951 1.383377 13 1 0 0.238833 -2.339203 0.266683 14 6 0 0.383581 1.296679 0.529118 15 1 0 -0.207098 0.607781 1.136199 16 1 0 0.174551 2.360905 0.598009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8115182 3.2893929 2.2709394 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0716728897 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.167292859981 A.U. after 13 cycles Convg = 0.4051D-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 -0.069971750 0.027058055 0.008860596 2 6 -0.028598912 -0.063665709 0.010408454 3 1 0.023413046 0.003011443 -0.004877563 4 1 0.022447658 0.000800358 0.002054251 5 1 0.018947265 0.014883590 -0.004094443 6 1 0.016141482 0.015400117 0.000945956 7 6 0.007836569 -0.023620547 -0.007630444 8 1 -0.002380555 -0.002158739 0.008159973 9 6 -0.006901386 0.024090790 -0.009100721 10 1 0.002546424 0.001955663 0.005343581 11 6 -0.014112871 0.012194560 0.012956082 12 1 -0.000268804 0.011967912 -0.010566671 13 1 0.001397706 0.016997139 -0.002164356 14 6 0.005971314 -0.019802568 0.014870681 15 1 0.019706828 -0.014232725 -0.022819879 16 1 0.003825986 -0.004879339 -0.002345495 ------------------------------------------------------------------- Cartesian Forces: Max 0.069971750 RMS 0.018955478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022207067 RMS 0.006818745 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.06318 -0.00346 0.00222 0.00723 0.00770 Eigenvalues --- 0.01066 0.01110 0.01356 0.01475 0.01635 Eigenvalues --- 0.01834 0.01978 0.02279 0.02831 0.03048 Eigenvalues --- 0.03165 0.03373 0.03810 0.04718 0.05178 Eigenvalues --- 0.05596 0.06139 0.07078 0.08266 0.09407 Eigenvalues --- 0.10096 0.13564 0.14904 0.26083 0.28743 Eigenvalues --- 0.30791 0.30876 0.31290 0.33652 0.33688 Eigenvalues --- 0.35826 0.40067 0.40536 0.40960 0.41436 Eigenvalues --- 0.59802 0.73139 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 R1 1 0.56007 0.46506 0.24994 0.18703 -0.15960 D48 D36 D39 R10 A37 1 -0.15054 0.13968 0.13813 0.13786 0.13471 RFO step: Lambda0=1.093646255D-04 Lambda=-4.73113586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.04315690 RMS(Int)= 0.00191941 Iteration 2 RMS(Cart)= 0.00151814 RMS(Int)= 0.00088190 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00088190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65777 -0.02221 0.00000 -0.04273 -0.04287 2.61490 R2 2.08959 -0.00324 0.00000 -0.00394 -0.00394 2.08565 R3 2.09371 -0.00297 0.00000 -0.00403 -0.00403 2.08968 R4 4.17704 0.00086 0.00000 0.01945 0.01886 4.19590 R5 3.69059 0.00647 0.00000 0.07182 0.07276 3.76334 R6 2.08834 -0.00333 0.00000 -0.00436 -0.00436 2.08398 R7 2.09279 -0.00312 0.00000 -0.00324 -0.00324 2.08955 R8 4.28925 -0.00467 0.00000 -0.06250 -0.06296 4.22628 R9 4.31294 0.00875 0.00000 -0.03940 -0.03968 4.27326 R10 4.61573 0.01312 0.00000 0.04291 0.04260 4.65834 R11 4.36460 0.01784 0.00000 0.16687 0.16687 4.53147 R12 2.05684 0.00471 0.00000 0.00566 0.00566 2.06250 R13 2.74002 -0.01040 0.00000 -0.02452 -0.02484 2.71518 R14 2.57643 0.00729 0.00000 -0.00323 -0.00476 2.57166 R15 2.05571 0.00462 0.00000 0.00579 0.00579 2.06150 R16 2.57276 0.00386 0.00000 0.00365 0.00490 2.57766 R17 2.06059 0.00440 0.00000 0.00094 0.00082 2.06141 R18 2.04674 0.00221 0.00000 0.00331 0.00377 2.05051 R19 2.06320 0.00702 0.00000 0.01008 0.01241 2.07562 R20 2.05365 0.00592 0.00000 0.00425 0.00425 2.05791 A1 2.04156 0.00672 0.00000 0.02627 0.02607 2.06763 A2 1.99086 0.00219 0.00000 0.02658 0.02616 2.01702 A3 1.81562 0.00941 0.00000 0.01843 0.01727 1.83290 A4 1.90597 0.00085 0.00000 0.00543 0.00300 1.90898 A5 1.88779 -0.01201 0.00000 -0.02891 -0.02859 1.85920 A6 1.70435 -0.01226 0.00000 -0.06373 -0.06412 1.64023 A7 1.80077 -0.01024 0.00000 -0.06402 -0.06288 1.73789 A8 2.30996 -0.00740 0.00000 -0.05230 -0.05571 2.25425 A9 2.01741 0.00555 0.00000 0.02616 0.02601 2.04342 A10 1.98124 0.00169 0.00000 0.02192 0.02176 2.00300 A11 1.87294 0.00484 0.00000 0.01867 0.01886 1.89180 A12 1.68507 0.00971 0.00000 -0.00364 -0.00361 1.68146 A13 2.32491 0.00414 0.00000 0.02215 0.02062 2.34553 A14 1.92547 0.00207 0.00000 0.01337 0.01138 1.93685 A15 1.91443 -0.00805 0.00000 -0.05841 -0.05912 1.85531 A16 1.62395 -0.01105 0.00000 -0.03962 -0.03964 1.58431 A17 1.67787 -0.00830 0.00000 -0.07930 -0.07863 1.59924 A18 1.87283 -0.00297 0.00000 -0.00179 -0.00034 1.87249 A19 1.72836 -0.00877 0.00000 -0.03573 -0.03575 1.69261 A20 2.20576 -0.00909 0.00000 -0.02737 -0.02749 2.17827 A21 1.45120 -0.00834 0.00000 -0.01459 -0.01428 1.43692 A22 2.45327 -0.00098 0.00000 -0.02424 -0.02489 2.42838 A23 0.98697 0.00841 0.00000 0.02725 0.02821 1.01517 A24 0.79897 -0.00280 0.00000 -0.00223 -0.00221 0.79676 A25 0.68348 0.01197 0.00000 0.01739 0.01853 0.70201 A26 1.42306 0.00782 0.00000 0.02117 0.02179 1.44485 A27 2.13544 -0.00930 0.00000 -0.01677 -0.01616 2.11928 A28 2.12149 -0.00102 0.00000 0.00016 0.00082 2.12230 A29 2.02580 0.01025 0.00000 0.01642 0.01515 2.04094 A30 2.13987 -0.00804 0.00000 -0.02327 -0.02398 2.11589 A31 2.00661 0.00708 0.00000 0.02824 0.02978 2.03638 A32 2.13531 0.00075 0.00000 -0.00530 -0.00613 2.12917 A33 1.88086 -0.01367 0.00000 -0.03466 -0.03450 1.84636 A34 2.14005 0.00387 0.00000 -0.00111 -0.00174 2.13831 A35 2.11763 0.00369 0.00000 0.00536 0.00520 2.12283 A36 2.02525 -0.00762 0.00000 -0.00488 -0.00449 2.02076 A37 1.90005 -0.01403 0.00000 -0.04440 -0.04499 1.85507 A38 1.69997 0.00825 0.00000 0.02191 0.02278 1.72275 A39 2.07126 -0.00331 0.00000 0.01360 0.01599 2.08724 A40 2.14208 0.00505 0.00000 0.00377 0.00305 2.14513 A41 2.06984 -0.00174 0.00000 -0.01739 -0.01907 2.05077 A42 1.94520 -0.01110 0.00000 -0.09017 -0.08953 1.85568 D1 -0.02212 0.00040 0.00000 0.01532 0.01472 -0.00740 D2 2.22807 0.01029 0.00000 0.08075 0.08112 2.30920 D3 -2.16399 0.00338 0.00000 0.05913 0.05963 -2.10436 D4 -1.70742 0.00704 0.00000 0.05710 0.05709 -1.65034 D5 -2.25200 0.00213 0.00000 0.09672 0.09721 -2.15479 D6 -2.27645 -0.00976 0.00000 -0.04594 -0.04645 -2.32290 D7 -0.02626 0.00013 0.00000 0.01949 0.01995 -0.00631 D8 1.86486 -0.00678 0.00000 -0.00213 -0.00154 1.86332 D9 2.32143 -0.00312 0.00000 -0.00416 -0.00409 2.31734 D10 1.77685 -0.00804 0.00000 0.03546 0.03604 1.81289 D11 2.05809 -0.00408 0.00000 0.00723 0.00647 2.06456 D12 -1.97491 0.00581 0.00000 0.07266 0.07288 -1.90203 D13 -0.08379 -0.00110 0.00000 0.05104 0.05139 -0.03240 D14 0.37278 0.00256 0.00000 0.04901 0.04884 0.42162 D15 -0.17180 -0.00236 0.00000 0.08863 0.08897 -0.08283 D16 1.06461 -0.00648 0.00000 -0.07256 -0.07181 0.99279 D17 -2.97829 -0.00238 0.00000 -0.07582 -0.07597 -3.05425 D18 -3.03642 0.00045 0.00000 -0.04641 -0.04672 -3.08314 D19 -0.79613 0.00455 0.00000 -0.04967 -0.05087 -0.84700 D20 -1.01853 -0.00847 0.00000 -0.08280 -0.08121 -1.09974 D21 1.22177 -0.00437 0.00000 -0.08606 -0.08537 1.13640 D22 -0.87385 0.00694 0.00000 -0.04598 -0.04560 -0.91944 D23 -3.07822 0.00201 0.00000 -0.05317 -0.05185 -3.13008 D24 1.18931 0.00663 0.00000 -0.03099 -0.03111 1.15820 D25 -1.36469 0.00556 0.00000 -0.01212 -0.01073 -1.37542 D26 -2.88615 -0.00713 0.00000 -0.08943 -0.08876 -2.97492 D27 0.56847 0.00175 0.00000 -0.03218 -0.03271 0.53577 D28 1.60739 -0.00063 0.00000 -0.02448 -0.02333 1.58406 D29 2.12510 -0.00051 0.00000 -0.03548 -0.03427 2.09083 D30 1.75938 -0.00111 0.00000 -0.01237 -0.01253 1.74686 D31 0.00692 0.00031 0.00000 0.02344 0.02289 0.02981 D32 3.09288 -0.00393 0.00000 0.01695 0.01642 3.10930 D33 -3.10229 0.00262 0.00000 0.03001 0.02894 -3.07335 D34 -0.01634 -0.00162 0.00000 0.02352 0.02247 0.00614 D35 -2.07057 0.00119 0.00000 0.01033 0.00990 -2.06067 D36 2.72196 0.00137 0.00000 0.02240 0.02196 2.74392 D37 -0.39428 0.00449 0.00000 0.05352 0.05334 -0.34094 D38 1.03893 -0.00127 0.00000 0.00347 0.00349 1.04242 D39 -0.45173 -0.00109 0.00000 0.01555 0.01555 -0.43618 D40 2.71522 0.00203 0.00000 0.04667 0.04693 2.76215 D41 -1.11057 0.00799 0.00000 0.01456 0.01441 -1.09615 D42 0.07254 0.00425 0.00000 0.02695 0.02609 0.09863 D43 -3.07273 0.00539 0.00000 0.01978 0.01933 -3.05340 D44 1.97555 0.00346 0.00000 0.00746 0.00727 1.98283 D45 -3.12452 -0.00028 0.00000 0.01984 0.01895 -3.10558 D46 0.01339 0.00086 0.00000 0.01267 0.01219 0.02558 D47 -1.17319 0.00746 0.00000 0.04359 0.04261 -1.13058 D48 1.97193 0.00636 0.00000 0.05041 0.04896 2.02089 Item Value Threshold Converged? Maximum Force 0.022207 0.000450 NO RMS Force 0.006819 0.000300 NO Maximum Displacement 0.133777 0.001800 NO RMS Displacement 0.043156 0.001200 NO Predicted change in Energy=-1.808847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503311 2.559217 0.458047 2 6 0 0.010344 3.852031 0.438841 3 1 0 0.282512 1.899232 -0.398557 4 1 0 0.345842 2.002377 1.400358 5 1 0 -0.575552 4.152807 -0.445699 6 1 0 -0.489826 4.170918 1.372010 7 6 0 2.460795 4.878303 1.643815 8 1 0 2.606743 5.538363 2.500692 9 6 0 2.983336 3.539933 1.631565 10 1 0 3.518693 3.133852 2.490956 11 6 0 1.737543 5.267696 0.558811 12 1 0 1.865660 4.813958 -0.424888 13 1 0 1.030776 6.089371 0.611107 14 6 0 2.710945 2.786262 0.527763 15 1 0 2.199270 3.244705 -0.329228 16 1 0 2.987338 1.736144 0.445469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383745 0.000000 3 H 1.103678 2.142133 0.000000 4 H 1.105811 2.111467 1.802983 0.000000 5 H 2.126083 1.102792 2.411866 2.980141 0.000000 6 H 2.102196 1.105742 2.981941 2.324159 1.819819 7 C 3.258212 2.917175 4.217946 3.578163 3.756570 8 H 4.179968 3.719709 5.201055 4.338849 4.552800 9 C 2.913670 3.218490 3.756028 3.061685 4.166092 10 H 3.681772 4.127404 4.510703 3.540709 5.140530 11 C 2.978144 2.236452 3.792127 3.647923 2.757250 12 H 2.778385 2.261311 3.317029 3.680538 2.529243 13 H 3.572622 2.465085 4.374538 4.218479 2.728994 14 C 2.220374 2.904654 2.746303 2.640003 3.690005 15 H 1.991475 2.397951 2.342876 2.823127 2.921960 16 H 2.616868 3.652330 2.838144 2.821383 4.396433 6 7 8 9 10 6 H 0.000000 7 C 3.046382 0.000000 8 H 3.568273 1.091430 0.000000 9 C 3.539544 1.436813 2.211544 0.000000 10 H 4.289029 2.209050 2.571657 1.090899 0.000000 11 C 2.612544 1.360865 2.144684 2.384946 3.385109 12 H 3.031610 2.153569 3.103705 2.664833 3.749322 13 H 2.563525 2.139655 2.521470 3.369489 4.296353 14 C 3.588170 2.384278 3.387827 1.364037 2.151139 15 H 3.314109 2.574866 3.665426 2.132282 3.115542 16 H 4.344799 3.403887 4.338856 2.158818 2.533761 11 12 13 14 15 11 C 0.000000 12 H 1.090852 0.000000 13 H 1.085082 1.843094 0.000000 14 C 2.665707 2.394494 3.706810 0.000000 15 H 2.257055 1.607171 3.215856 1.098369 0.000000 16 H 3.747893 3.389487 4.775579 1.088997 1.870017 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 -1.582299 0.650538 -0.229554 2 6 0 -1.517293 -0.731427 -0.203121 3 1 0 -2.345725 1.153201 0.389006 4 1 0 -1.564235 1.109995 -1.235233 5 1 0 -2.236586 -1.255468 0.448147 6 1 0 -1.461111 -1.211570 -1.197591 7 6 0 1.397599 -0.665332 -0.297680 8 1 0 2.098052 -1.198237 -0.943122 9 6 0 1.328280 0.769793 -0.291022 10 1 0 1.955582 1.369455 -0.952050 11 6 0 0.519156 -1.328695 0.502471 12 1 0 0.079049 -0.875886 1.391981 13 1 0 0.253476 -2.364744 0.319658 14 6 0 0.391296 1.333855 0.524142 15 1 0 -0.195358 0.695864 1.198841 16 1 0 0.196423 2.404987 0.548942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7398495 3.3835936 2.3068588 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3546986409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.150248163772 A.U. after 14 cycles Convg = 0.2515D-08 -V/T = 1.0070 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 -0.057199009 0.007449836 0.010376301 2 6 -0.032989330 -0.043072817 0.008659627 3 1 0.020575896 0.003196964 -0.005756800 4 1 0.019894025 0.000844783 0.002349996 5 1 0.016747876 0.013218200 -0.004673472 6 1 0.013851250 0.013532743 0.000990330 7 6 0.006138722 -0.014553552 -0.004801522 8 1 -0.002818770 -0.001927925 0.006572754 9 6 -0.001846935 0.010900739 -0.010563265 10 1 0.002042416 0.001002231 0.003919840 11 6 -0.012637462 0.011865564 0.008546059 12 1 0.000489553 0.009613699 -0.009708772 13 1 0.001844864 0.014666895 -0.001760021 14 6 0.002330619 -0.011914314 0.012576115 15 1 0.020057056 -0.011567006 -0.015663103 16 1 0.003519228 -0.003256039 -0.001064066 ------------------------------------------------------------------- Cartesian Forces: Max 0.057199009 RMS 0.014895559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016944423 RMS 0.005212596 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.06274 -0.00182 0.00371 0.00722 0.00760 Eigenvalues --- 0.01072 0.01166 0.01347 0.01518 0.01682 Eigenvalues --- 0.01808 0.01972 0.02257 0.02825 0.03026 Eigenvalues --- 0.03156 0.03361 0.03823 0.04747 0.05224 Eigenvalues --- 0.05685 0.06129 0.07059 0.08241 0.09403 Eigenvalues --- 0.10092 0.13431 0.15000 0.26096 0.28900 Eigenvalues --- 0.30790 0.30874 0.31380 0.33638 0.33685 Eigenvalues --- 0.35778 0.40148 0.40541 0.41144 0.41698 Eigenvalues --- 0.59892 0.73012 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 R1 1 0.56499 0.45797 0.23278 0.18874 -0.16289 D36 D48 R10 D39 D26 1 0.14444 -0.14321 0.14306 0.14082 -0.13963 RFO step: Lambda0=4.342448035D-04 Lambda=-3.49717278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.04769845 RMS(Int)= 0.00163890 Iteration 2 RMS(Cart)= 0.00154235 RMS(Int)= 0.00071555 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00071555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61490 -0.00601 0.00000 0.00866 0.00841 2.62331 R2 2.08565 -0.00156 0.00000 -0.00518 -0.00518 2.08047 R3 2.08968 -0.00126 0.00000 -0.00507 -0.00507 2.08461 R4 4.19590 0.00103 0.00000 -0.01710 -0.01730 4.17860 R5 3.76334 0.00628 0.00000 0.05837 0.05867 3.82201 R6 2.08398 -0.00154 0.00000 -0.00520 -0.00520 2.07877 R7 2.08955 -0.00153 0.00000 -0.00371 -0.00371 2.08583 R8 4.22628 -0.00280 0.00000 -0.08145 -0.08178 4.14450 R9 4.27326 0.00809 0.00000 0.05121 0.05098 4.32424 R10 4.65834 0.01109 0.00000 0.03323 0.03307 4.69140 R11 4.53147 0.01694 0.00000 0.14035 0.14006 4.67153 R12 2.06250 0.00362 0.00000 0.00643 0.00643 2.06893 R13 2.71518 -0.00229 0.00000 -0.02120 -0.02121 2.69398 R14 2.57166 0.00770 0.00000 0.01048 0.00963 2.58130 R15 2.06150 0.00372 0.00000 0.00663 0.00663 2.06813 R16 2.57766 -0.00060 0.00000 0.00125 0.00209 2.57975 R17 2.06141 0.00364 0.00000 0.00767 0.00821 2.06963 R18 2.05051 0.00207 0.00000 0.00573 0.00620 2.05671 R19 2.07562 0.00469 0.00000 -0.00003 0.00130 2.07691 R20 2.05791 0.00411 0.00000 0.00431 0.00431 2.06222 A1 2.06763 0.00510 0.00000 0.02056 0.01996 2.08759 A2 2.01702 0.00261 0.00000 0.02262 0.02178 2.03880 A3 1.83290 0.00581 0.00000 0.00573 0.00459 1.83749 A4 1.90898 0.00044 0.00000 0.02479 0.02223 1.93120 A5 1.85920 -0.00929 0.00000 -0.03892 -0.03816 1.82104 A6 1.64023 -0.00938 0.00000 -0.07129 -0.07066 1.56957 A7 1.73789 -0.00822 0.00000 -0.05907 -0.05800 1.67989 A8 2.25425 -0.00707 0.00000 -0.05634 -0.05781 2.19644 A9 2.04342 0.00477 0.00000 0.02667 0.02643 2.06985 A10 2.00300 0.00184 0.00000 0.01264 0.01186 2.01486 A11 1.89180 0.00353 0.00000 0.02311 0.02312 1.91492 A12 1.68146 0.00723 0.00000 0.00127 0.00109 1.68255 A13 2.34553 0.00282 0.00000 0.02440 0.02272 2.36824 A14 1.93685 0.00136 0.00000 0.02517 0.02313 1.95998 A15 1.85531 -0.00745 0.00000 -0.08252 -0.08342 1.77189 A16 1.58431 -0.00985 0.00000 -0.06255 -0.06191 1.52240 A17 1.59924 -0.00694 0.00000 -0.09508 -0.09429 1.50495 A18 1.87249 -0.00166 0.00000 -0.00403 -0.00283 1.86966 A19 1.69261 -0.00717 0.00000 -0.02548 -0.02464 1.66797 A20 2.17827 -0.00735 0.00000 -0.02020 -0.02036 2.15791 A21 1.43692 -0.00712 0.00000 -0.00460 -0.00398 1.43294 A22 2.42838 -0.00167 0.00000 -0.03695 -0.03786 2.39052 A23 1.01517 0.00678 0.00000 0.02289 0.02353 1.03870 A24 0.79676 -0.00216 0.00000 -0.00297 -0.00294 0.79382 A25 0.70201 0.01007 0.00000 0.02230 0.02283 0.72484 A26 1.44485 0.00647 0.00000 0.02013 0.02065 1.46550 A27 2.11928 -0.00669 0.00000 -0.02001 -0.01974 2.09954 A28 2.12230 -0.00069 0.00000 -0.00660 -0.00630 2.11601 A29 2.04094 0.00733 0.00000 0.02602 0.02532 2.06626 A30 2.11589 -0.00566 0.00000 -0.01530 -0.01584 2.10005 A31 2.03638 0.00582 0.00000 0.01930 0.02036 2.05674 A32 2.12917 -0.00034 0.00000 -0.00442 -0.00497 2.12420 A33 1.84636 -0.01029 0.00000 -0.05412 -0.05423 1.79214 A34 2.13831 0.00234 0.00000 -0.00635 -0.00671 2.13160 A35 2.12283 0.00300 0.00000 -0.00361 -0.00442 2.11841 A36 2.02076 -0.00547 0.00000 0.00677 0.00590 2.02666 A37 1.85507 -0.00906 0.00000 -0.03475 -0.03530 1.81977 A38 1.72275 0.00551 0.00000 0.02538 0.02608 1.74883 A39 2.08724 -0.00188 0.00000 0.00057 0.00186 2.08910 A40 2.14513 0.00292 0.00000 0.00379 0.00341 2.14854 A41 2.05077 -0.00104 0.00000 -0.00463 -0.00592 2.04485 A42 1.85568 -0.00643 0.00000 -0.07848 -0.07813 1.77754 D1 -0.00740 0.00027 0.00000 0.02637 0.02603 0.01863 D2 2.30920 0.00971 0.00000 0.10947 0.11014 2.41934 D3 -2.10436 0.00404 0.00000 0.09847 0.09993 -2.00442 D4 -1.65034 0.00696 0.00000 0.09261 0.09244 -1.55789 D5 -2.15479 0.00261 0.00000 0.13413 0.13462 -2.02016 D6 -2.32290 -0.00938 0.00000 -0.06405 -0.06495 -2.38785 D7 -0.00631 0.00006 0.00000 0.01905 0.01917 0.01286 D8 1.86332 -0.00561 0.00000 0.00805 0.00896 1.87228 D9 2.31734 -0.00270 0.00000 0.00219 0.00147 2.31881 D10 1.81289 -0.00704 0.00000 0.04371 0.04365 1.85654 D11 2.06456 -0.00418 0.00000 -0.00696 -0.00777 2.05680 D12 -1.90203 0.00527 0.00000 0.07615 0.07635 -1.82568 D13 -0.03240 -0.00040 0.00000 0.06515 0.06614 0.03374 D14 0.42162 0.00251 0.00000 0.05928 0.05865 0.48027 D15 -0.08283 -0.00184 0.00000 0.10081 0.10083 0.01800 D16 0.99279 -0.00382 0.00000 -0.07025 -0.06958 0.92322 D17 -3.05425 -0.00168 0.00000 -0.06824 -0.06833 -3.12259 D18 -3.08314 0.00036 0.00000 -0.06424 -0.06441 3.13564 D19 -0.84700 0.00250 0.00000 -0.06223 -0.06316 -0.91016 D20 -1.09974 -0.00535 0.00000 -0.07295 -0.07185 -1.17159 D21 1.13640 -0.00321 0.00000 -0.07094 -0.07060 1.06580 D22 -0.91944 0.00596 0.00000 -0.05396 -0.05349 -0.97293 D23 -3.13008 0.00270 0.00000 -0.04844 -0.04708 3.10603 D24 1.15820 0.00593 0.00000 -0.04394 -0.04426 1.11394 D25 -1.37542 0.00626 0.00000 -0.00144 -0.00021 -1.37563 D26 -2.97492 -0.00598 0.00000 -0.07721 -0.07665 -3.05156 D27 0.53577 0.00148 0.00000 -0.02305 -0.02258 0.51319 D28 1.58406 0.00049 0.00000 0.01423 0.01558 1.59964 D29 2.09083 0.00103 0.00000 0.00824 0.00810 2.09893 D30 1.74686 -0.00089 0.00000 0.01632 0.01594 1.76280 D31 0.02981 -0.00038 0.00000 -0.00546 -0.00553 0.02427 D32 3.10930 -0.00362 0.00000 -0.01307 -0.01333 3.09596 D33 -3.07335 0.00104 0.00000 0.01193 0.01173 -3.06163 D34 0.00614 -0.00220 0.00000 0.00432 0.00393 0.01006 D35 -2.06067 0.00110 0.00000 0.03340 0.03321 -2.02746 D36 2.74392 0.00106 0.00000 -0.00543 -0.00547 2.73844 D37 -0.34094 0.00384 0.00000 0.06499 0.06490 -0.27604 D38 1.04242 -0.00047 0.00000 0.01567 0.01547 1.05789 D39 -0.43618 -0.00050 0.00000 -0.02316 -0.02321 -0.45939 D40 2.76215 0.00227 0.00000 0.04726 0.04716 2.80931 D41 -1.09615 0.00519 0.00000 0.01102 0.01132 -1.08483 D42 0.09863 0.00339 0.00000 0.03463 0.03463 0.13327 D43 -3.05340 0.00362 0.00000 0.00362 0.00377 -3.04963 D44 1.98283 0.00172 0.00000 0.00294 0.00301 1.98583 D45 -3.10558 -0.00009 0.00000 0.02655 0.02632 -3.07925 D46 0.02558 0.00014 0.00000 -0.00446 -0.00454 0.02103 D47 -1.13058 0.00561 0.00000 0.02551 0.02552 -1.10507 D48 2.02089 0.00536 0.00000 0.05481 0.05452 2.07541 Item Value Threshold Converged? Maximum Force 0.016944 0.000450 NO RMS Force 0.005213 0.000300 NO Maximum Displacement 0.157567 0.001800 NO RMS Displacement 0.047899 0.001200 NO Predicted change in Energy=-1.444471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506476 2.558884 0.454748 2 6 0 0.023688 3.859979 0.488663 3 1 0 0.317893 1.931589 -0.430127 4 1 0 0.406212 1.966625 1.379987 5 1 0 -0.555850 4.229048 -0.370411 6 1 0 -0.406446 4.181173 1.453101 7 6 0 2.415312 4.862052 1.614385 8 1 0 2.540437 5.511115 2.487149 9 6 0 2.939679 3.536429 1.622937 10 1 0 3.451095 3.150221 2.510083 11 6 0 1.702076 5.271294 0.523664 12 1 0 1.857149 4.837582 -0.469968 13 1 0 1.031600 6.127163 0.573564 14 6 0 2.707958 2.752056 0.529922 15 1 0 2.244387 3.189230 -0.365569 16 1 0 2.996064 1.700730 0.478932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388193 0.000000 3 H 1.100939 2.156251 0.000000 4 H 1.103128 2.127339 1.812606 0.000000 5 H 2.144498 1.100039 2.458721 3.017949 0.000000 6 H 2.112335 1.103776 3.021894 2.360081 1.830249 7 C 3.208270 2.826882 4.143285 3.531986 3.628761 8 H 4.121083 3.613063 5.124765 4.283006 4.404128 9 C 2.870668 3.145514 3.696532 2.990278 4.083121 10 H 3.639349 4.041906 4.466190 3.456780 5.051408 11 C 2.965026 2.193176 3.738892 3.651492 2.642703 12 H 2.805687 2.288288 3.288722 3.710788 2.490540 13 H 3.608668 2.482583 4.372598 4.283866 2.648382 14 C 2.211219 2.904220 2.703196 2.576344 3.693852 15 H 2.022521 2.472067 2.301567 2.814359 2.987067 16 H 2.633451 3.673890 2.837655 2.754984 4.441832 6 7 8 9 10 6 H 0.000000 7 C 2.907219 0.000000 8 H 3.394425 1.094832 0.000000 9 C 3.411904 1.425591 2.192177 0.000000 10 H 4.130459 2.192142 2.530542 1.094409 0.000000 11 C 2.549133 1.365963 2.148404 2.397878 3.391737 12 H 3.041863 2.157932 3.108870 2.691676 3.777374 13 H 2.574575 2.144404 2.513546 3.384353 4.297236 14 C 3.548823 2.390352 3.386918 1.365144 2.152168 15 H 3.364287 2.597646 3.690094 2.134978 3.118820 16 H 4.321884 3.408883 4.331232 2.163728 2.536465 11 12 13 14 15 11 C 0.000000 12 H 1.095198 0.000000 13 H 1.088365 1.852973 0.000000 14 C 2.712637 2.464360 3.768743 0.000000 15 H 2.328052 1.696442 3.314252 1.099055 0.000000 16 H 3.798070 3.469492 4.843695 1.091280 1.869180 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 -1.575333 0.637235 -0.216419 2 6 0 -1.464342 -0.746359 -0.237101 3 1 0 -2.312699 1.113934 0.447747 4 1 0 -1.537477 1.154107 -1.190227 5 1 0 -2.134624 -1.337937 0.403871 6 1 0 -1.335092 -1.196826 -1.236448 7 6 0 1.360501 -0.654317 -0.292316 8 1 0 2.048381 -1.177180 -0.964696 9 6 0 1.291076 0.769563 -0.299622 10 1 0 1.908149 1.349315 -0.993049 11 6 0 0.505470 -1.342046 0.521199 12 1 0 0.090474 -0.902670 1.434537 13 1 0 0.292470 -2.396694 0.357226 14 6 0 0.377605 1.367575 0.519872 15 1 0 -0.182708 0.760874 1.245052 16 1 0 0.193266 2.443170 0.522309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6262030 3.5151396 2.3527225 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6247817038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.136354783032 A.U. after 13 cycles Convg = 0.7438D-08 -V/T = 1.0064 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 -0.048311910 0.012336409 0.010218091 2 6 -0.024324594 -0.041236985 0.007693590 3 1 0.016012881 0.003575138 -0.005040242 4 1 0.015377545 0.001181931 0.001747610 5 1 0.013599921 0.009473928 -0.004210003 6 1 0.010345670 0.010250399 0.000334022 7 6 0.003950728 -0.006999240 -0.003812135 8 1 -0.003076748 -0.001619063 0.004538382 9 6 0.001380785 0.005842316 -0.007824783 10 1 0.001292858 0.000696920 0.002353904 11 6 -0.008859853 0.006243885 0.006721616 12 1 0.000288420 0.007645130 -0.005952830 13 1 0.002479975 0.011092583 -0.001654674 14 6 -0.001592018 -0.008902911 0.008201285 15 1 0.018688700 -0.007907195 -0.013119107 16 1 0.002747639 -0.001673247 -0.000194727 ------------------------------------------------------------------- Cartesian Forces: Max 0.048311910 RMS 0.012358249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012967259 RMS 0.003987410 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.06154 -0.00036 0.00368 0.00721 0.00737 Eigenvalues --- 0.01070 0.01141 0.01366 0.01498 0.01668 Eigenvalues --- 0.01811 0.01970 0.02473 0.02808 0.03017 Eigenvalues --- 0.03157 0.03400 0.03817 0.04732 0.05184 Eigenvalues --- 0.05596 0.06119 0.07034 0.08235 0.09396 Eigenvalues --- 0.10082 0.13375 0.14915 0.26273 0.28808 Eigenvalues --- 0.30790 0.30873 0.31379 0.33587 0.33682 Eigenvalues --- 0.35653 0.40139 0.40537 0.41142 0.41724 Eigenvalues --- 0.59826 0.72818 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 D26 1 0.56546 0.44297 0.21310 0.18888 -0.15753 R1 R10 D36 A8 D39 1 -0.15631 0.14912 0.14523 -0.14395 0.13703 RFO step: Lambda0=1.062979311D-03 Lambda=-2.48286870D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.05417666 RMS(Int)= 0.00198790 Iteration 2 RMS(Cart)= 0.00204201 RMS(Int)= 0.00105130 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00105130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62331 -0.01297 0.00000 -0.01706 -0.01725 2.60605 R2 2.08047 -0.00073 0.00000 -0.00200 -0.00200 2.07847 R3 2.08461 -0.00057 0.00000 -0.00077 -0.00077 2.08384 R4 4.17860 0.00159 0.00000 -0.06130 -0.06105 4.11755 R5 3.82201 0.00641 0.00000 0.11667 0.11799 3.94000 R6 2.07877 -0.00070 0.00000 -0.00290 -0.00290 2.07587 R7 2.08583 -0.00076 0.00000 -0.00307 -0.00307 2.08277 R8 4.14450 -0.00136 0.00000 -0.00996 -0.01113 4.13337 R9 4.32424 0.00571 0.00000 0.00226 0.00176 4.32600 R10 4.69140 0.00849 0.00000 0.08552 0.08571 4.77711 R11 4.67153 0.01257 0.00000 0.09266 0.09104 4.76257 R12 2.06893 0.00231 0.00000 0.00484 0.00484 2.07377 R13 2.69398 0.00010 0.00000 -0.01098 -0.01060 2.68338 R14 2.58130 0.00398 0.00000 -0.00075 -0.00018 2.58112 R15 2.06813 0.00227 0.00000 0.00456 0.00456 2.07270 R16 2.57975 -0.00039 0.00000 0.00325 0.00305 2.58280 R17 2.06963 0.00174 0.00000 -0.00027 0.00102 2.07064 R18 2.05671 0.00119 0.00000 0.00153 0.00237 2.05908 R19 2.07691 0.00248 0.00000 0.00959 0.01043 2.08734 R20 2.06222 0.00235 0.00000 0.00362 0.00362 2.06584 A1 2.08759 0.00281 0.00000 0.01594 0.01669 2.10429 A2 2.03880 0.00148 0.00000 0.00476 0.00403 2.04283 A3 1.83749 0.00546 0.00000 0.02620 0.02421 1.86170 A4 1.93120 0.00070 0.00000 0.01866 0.01737 1.94858 A5 1.82104 -0.00739 0.00000 -0.07679 -0.07693 1.74411 A6 1.56957 -0.00799 0.00000 -0.05825 -0.05610 1.51347 A7 1.67989 -0.00622 0.00000 -0.00865 -0.00686 1.67303 A8 2.19644 -0.00612 0.00000 -0.00110 -0.00139 2.19504 A9 2.06985 0.00297 0.00000 0.01592 0.01523 2.08508 A10 2.01486 0.00135 0.00000 0.02219 0.02175 2.03661 A11 1.91492 0.00287 0.00000 0.00307 0.00163 1.91655 A12 1.68255 0.00529 0.00000 0.04166 0.04091 1.72346 A13 2.36824 0.00216 0.00000 -0.00770 -0.01187 2.35637 A14 1.95998 0.00103 0.00000 0.01818 0.01620 1.97617 A15 1.77189 -0.00579 0.00000 -0.02058 -0.01977 1.75212 A16 1.52240 -0.00737 0.00000 -0.05435 -0.05340 1.46900 A17 1.50495 -0.00495 0.00000 0.01606 0.01781 1.52276 A18 1.86966 -0.00186 0.00000 -0.08395 -0.08358 1.78609 A19 1.66797 -0.00527 0.00000 -0.06609 -0.06526 1.60271 A20 2.15791 -0.00555 0.00000 -0.07020 -0.07104 2.08687 A21 1.43294 -0.00513 0.00000 -0.08917 -0.08764 1.34530 A22 2.39052 -0.00109 0.00000 0.03626 0.03414 2.42465 A23 1.03870 0.00479 0.00000 0.02642 0.02802 1.06672 A24 0.79382 -0.00183 0.00000 -0.00838 -0.00809 0.78574 A25 0.72484 0.00689 0.00000 0.02453 0.02650 0.75133 A26 1.46550 0.00429 0.00000 0.01712 0.01875 1.48425 A27 2.09954 -0.00389 0.00000 -0.01134 -0.01175 2.08780 A28 2.11601 -0.00051 0.00000 -0.00474 -0.00510 2.11091 A29 2.06626 0.00433 0.00000 0.01562 0.01632 2.08258 A30 2.10005 -0.00360 0.00000 -0.01223 -0.01224 2.08781 A31 2.05674 0.00375 0.00000 0.01868 0.01858 2.07532 A32 2.12420 -0.00032 0.00000 -0.00731 -0.00731 2.11689 A33 1.79214 -0.00663 0.00000 -0.02002 -0.02151 1.77063 A34 2.13160 0.00186 0.00000 -0.00887 -0.00840 2.12320 A35 2.11841 0.00189 0.00000 -0.00055 -0.00160 2.11682 A36 2.02666 -0.00398 0.00000 0.00504 0.00494 2.03160 A37 1.81977 -0.00697 0.00000 -0.05532 -0.05607 1.76370 A38 1.74883 0.00495 0.00000 0.02199 0.02249 1.77132 A39 2.08910 -0.00013 0.00000 0.01908 0.02009 2.10919 A40 2.14854 0.00155 0.00000 -0.00594 -0.00591 2.14263 A41 2.04485 -0.00144 0.00000 -0.01475 -0.01667 2.02818 A42 1.77754 -0.00573 0.00000 -0.06177 -0.06230 1.71525 D1 0.01863 -0.00013 0.00000 -0.04964 -0.04995 -0.03132 D2 2.41934 0.00730 0.00000 0.03196 0.03259 2.45193 D3 -2.00442 0.00329 0.00000 -0.03547 -0.03520 -2.03962 D4 -1.55789 0.00507 0.00000 -0.01199 -0.01305 -1.57094 D5 -2.02016 0.00223 0.00000 -0.09288 -0.09082 -2.11098 D6 -2.38785 -0.00736 0.00000 -0.11192 -0.11294 -2.50079 D7 0.01286 0.00008 0.00000 -0.03031 -0.03041 -0.01755 D8 1.87228 -0.00393 0.00000 -0.09775 -0.09819 1.77409 D9 2.31881 -0.00215 0.00000 -0.07427 -0.07605 2.24276 D10 1.85654 -0.00499 0.00000 -0.15516 -0.15382 1.70272 D11 2.05680 -0.00380 0.00000 -0.11927 -0.12114 1.93565 D12 -1.82568 0.00363 0.00000 -0.03766 -0.03861 -1.86429 D13 0.03374 -0.00037 0.00000 -0.10510 -0.10639 -0.07265 D14 0.48027 0.00140 0.00000 -0.08162 -0.08425 0.39602 D15 0.01800 -0.00144 0.00000 -0.16251 -0.16202 -0.14402 D16 0.92322 -0.00234 0.00000 0.08772 0.08695 1.01017 D17 -3.12259 -0.00131 0.00000 0.06758 0.06684 -3.05575 D18 3.13564 -0.00016 0.00000 0.07908 0.07803 -3.06951 D19 -0.91016 0.00088 0.00000 0.05894 0.05792 -0.85224 D20 -1.17159 -0.00313 0.00000 0.07843 0.07828 -1.09331 D21 1.06580 -0.00209 0.00000 0.05829 0.05817 1.12397 D22 -0.97293 0.00387 0.00000 0.10292 0.10189 -0.87104 D23 3.10603 0.00233 0.00000 0.09476 0.09480 -3.08236 D24 1.11394 0.00381 0.00000 0.09759 0.09693 1.21087 D25 -1.37563 0.00373 0.00000 0.01049 0.01152 -1.36412 D26 -3.05156 -0.00410 0.00000 0.01648 0.01552 -3.03604 D27 0.51319 0.00189 0.00000 0.11666 0.11754 0.63073 D28 1.59964 0.00043 0.00000 -0.01412 -0.01361 1.58603 D29 2.09893 0.00015 0.00000 -0.02702 -0.02575 2.07318 D30 1.76280 -0.00051 0.00000 -0.01752 -0.01809 1.74471 D31 0.02427 -0.00029 0.00000 -0.00529 -0.00547 0.01881 D32 3.09596 -0.00299 0.00000 -0.01930 -0.01981 3.07616 D33 -3.06163 0.00126 0.00000 0.00417 0.00451 -3.05712 D34 0.01006 -0.00144 0.00000 -0.00984 -0.00983 0.00023 D35 -2.02746 0.00105 0.00000 0.00087 0.00050 -2.02696 D36 2.73844 0.00090 0.00000 0.00812 0.00830 2.74674 D37 -0.27604 0.00346 0.00000 0.05042 0.04991 -0.22613 D38 1.05789 -0.00063 0.00000 -0.00890 -0.00982 1.04807 D39 -0.45939 -0.00077 0.00000 -0.00164 -0.00202 -0.46141 D40 2.80931 0.00178 0.00000 0.04065 0.03959 2.84890 D41 -1.08483 0.00438 0.00000 -0.01346 -0.01230 -1.09713 D42 0.13327 0.00346 0.00000 0.05350 0.05356 0.18682 D43 -3.04963 0.00270 0.00000 0.00583 0.00587 -3.04376 D44 1.98583 0.00150 0.00000 -0.02786 -0.02707 1.95877 D45 -3.07925 0.00059 0.00000 0.03909 0.03879 -3.04047 D46 0.02103 -0.00017 0.00000 -0.00858 -0.00890 0.01213 D47 -1.10507 0.00274 0.00000 -0.00690 -0.00692 -1.11198 D48 2.07541 0.00339 0.00000 0.03783 0.03759 2.11300 Item Value Threshold Converged? Maximum Force 0.012967 0.000450 NO RMS Force 0.003987 0.000300 NO Maximum Displacement 0.194543 0.001800 NO RMS Displacement 0.054617 0.001200 NO Predicted change in Energy=-1.028753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521472 2.569655 0.515192 2 6 0 0.024166 3.855070 0.468142 3 1 0 0.373319 1.881323 -0.329785 4 1 0 0.462464 2.044317 1.482935 5 1 0 -0.498193 4.199671 -0.434688 6 1 0 -0.410314 4.252180 1.399952 7 6 0 2.382656 4.833166 1.615630 8 1 0 2.496695 5.445232 2.519314 9 6 0 2.910959 3.515387 1.589187 10 1 0 3.412739 3.114518 2.478313 11 6 0 1.672596 5.290824 0.542337 12 1 0 1.836527 4.895525 -0.466378 13 1 0 1.031690 6.168541 0.620537 14 6 0 2.693639 2.738483 0.485909 15 1 0 2.274342 3.172908 -0.439051 16 1 0 2.992974 1.688372 0.433516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379064 0.000000 3 H 1.099880 2.157376 0.000000 4 H 1.102719 2.121494 1.822216 0.000000 5 H 2.144514 1.098504 2.478966 3.040673 0.000000 6 H 2.117054 1.102153 3.037603 2.375560 1.837494 7 C 3.130248 2.799263 4.066381 3.388572 3.592271 8 H 4.023301 3.584595 5.032647 4.096144 4.387129 9 C 2.785234 3.115397 3.576624 2.858403 4.023262 10 H 3.536969 4.008944 4.317900 3.292451 4.995851 11 C 2.954756 2.187285 3.751455 3.590119 2.618686 12 H 2.846492 2.289219 3.353363 3.717157 2.436418 13 H 3.636400 2.527940 4.440361 4.251703 2.707489 14 C 2.178915 2.893642 2.604605 2.540486 3.629099 15 H 2.084958 2.520245 2.300874 2.872395 2.956554 16 H 2.625195 3.675540 2.735407 2.762509 4.387328 6 7 8 9 10 6 H 0.000000 7 C 2.860899 0.000000 8 H 3.335723 1.097394 0.000000 9 C 3.407276 1.419981 2.181984 0.000000 10 H 4.131934 2.181523 2.504605 1.096824 0.000000 11 C 2.480484 1.365868 2.147422 2.404499 3.392994 12 H 2.990882 2.153347 3.106824 2.698987 3.785186 13 H 2.521767 2.144422 2.504949 3.392516 4.295088 14 C 3.572293 2.400141 3.391167 1.366759 2.151321 15 H 3.428431 2.643843 3.736953 2.153212 3.132151 16 H 4.369150 3.414617 4.325603 2.163396 2.528100 11 12 13 14 15 11 C 0.000000 12 H 1.095737 0.000000 13 H 1.089617 1.857341 0.000000 14 C 2.749574 2.508848 3.813856 0.000000 15 H 2.410557 1.777593 3.411851 1.104575 0.000000 16 H 3.838345 3.526047 4.894234 1.093197 1.865919 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 -1.526069 0.632759 -0.263036 2 6 0 -1.463591 -0.743722 -0.206336 3 1 0 -2.236064 1.186921 0.368270 4 1 0 -1.414776 1.099250 -1.256005 5 1 0 -2.109553 -1.285416 0.497945 6 1 0 -1.323921 -1.272752 -1.163081 7 6 0 1.332070 -0.643023 -0.306402 8 1 0 2.005912 -1.141108 -1.015006 9 6 0 1.255421 0.774780 -0.288931 10 1 0 1.857085 1.358997 -0.995836 11 6 0 0.507830 -1.367539 0.506801 12 1 0 0.112301 -0.953124 1.440854 13 1 0 0.338592 -2.430684 0.338436 14 6 0 0.355557 1.377553 0.544699 15 1 0 -0.177213 0.796452 1.318369 16 1 0 0.180337 2.456616 0.545280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5441238 3.6316654 2.3953563 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9174247007 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.126556572609 A.U. after 13 cycles Convg = 0.2211D-08 -V/T = 1.0059 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 -0.039303073 0.002813313 0.009393946 2 6 -0.022298404 -0.027603053 0.007310168 3 1 0.012841433 0.003215709 -0.004596786 4 1 0.012022225 0.000451231 0.000938842 5 1 0.010796221 0.007550293 -0.003598783 6 1 0.007448034 0.008033770 0.000161114 7 6 0.004460409 -0.003560203 -0.001553341 8 1 -0.002915428 -0.001817280 0.003189755 9 6 0.002901626 0.003772114 -0.006471248 10 1 0.000798010 0.000399706 0.001381286 11 6 -0.005554736 0.003777379 0.003932790 12 1 0.000281811 0.006052371 -0.005151666 13 1 0.001737203 0.008649413 -0.001359255 14 6 -0.002977243 -0.005599977 0.003175589 15 1 0.017547135 -0.005203315 -0.007118508 16 1 0.002214777 -0.000931472 0.000366099 ------------------------------------------------------------------- Cartesian Forces: Max 0.039303073 RMS 0.009543323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010349163 RMS 0.002839274 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05963 -0.00067 0.00415 0.00706 0.00736 Eigenvalues --- 0.01069 0.01164 0.01368 0.01516 0.01655 Eigenvalues --- 0.01794 0.01964 0.02533 0.02798 0.02987 Eigenvalues --- 0.03164 0.03421 0.03826 0.04740 0.05167 Eigenvalues --- 0.05555 0.06111 0.06989 0.08185 0.09391 Eigenvalues --- 0.10070 0.13268 0.14855 0.26265 0.28715 Eigenvalues --- 0.30787 0.30873 0.31336 0.33533 0.33680 Eigenvalues --- 0.35565 0.40138 0.40528 0.41141 0.41711 Eigenvalues --- 0.59755 0.72672 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 R10 1 0.56026 0.44587 0.19724 0.18969 0.16635 R1 D36 D26 D39 A8 1 -0.15892 0.15045 -0.14968 0.14049 -0.13856 RFO step: Lambda0=1.514684900D-03 Lambda=-1.60508062D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.04392332 RMS(Int)= 0.00151758 Iteration 2 RMS(Cart)= 0.00138613 RMS(Int)= 0.00070162 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00070162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60605 -0.00488 0.00000 -0.00871 -0.00915 2.59690 R2 2.07847 -0.00021 0.00000 -0.00020 -0.00020 2.07827 R3 2.08384 -0.00003 0.00000 -0.00088 -0.00088 2.08296 R4 4.11755 0.00297 0.00000 -0.05964 -0.05993 4.05762 R5 3.94000 0.00582 0.00000 0.09885 0.09902 4.03902 R6 2.07587 0.00019 0.00000 0.00058 0.00058 2.07645 R7 2.08277 0.00009 0.00000 0.00120 0.00120 2.08397 R8 4.13337 0.00048 0.00000 -0.08021 -0.08023 4.05313 R9 4.32600 0.00475 0.00000 0.02741 0.02711 4.35310 R10 4.77711 0.00625 0.00000 0.02306 0.02292 4.80004 R11 4.76257 0.01035 0.00000 0.16806 0.16782 4.93039 R12 2.07377 0.00131 0.00000 0.00320 0.00320 2.07697 R13 2.68338 0.00057 0.00000 -0.01512 -0.01541 2.66796 R14 2.58112 0.00406 0.00000 0.00549 0.00444 2.58555 R15 2.07270 0.00134 0.00000 0.00334 0.00334 2.07604 R16 2.58280 -0.00076 0.00000 0.00746 0.00822 2.59102 R17 2.07064 0.00136 0.00000 0.00228 0.00276 2.07340 R18 2.05908 0.00143 0.00000 0.00378 0.00419 2.06326 R19 2.08734 -0.00083 0.00000 0.00525 0.00742 2.09477 R20 2.06584 0.00148 0.00000 0.00293 0.00293 2.06878 A1 2.10429 0.00208 0.00000 0.00329 0.00304 2.10733 A2 2.04283 0.00179 0.00000 0.01134 0.01109 2.05392 A3 1.86170 0.00266 0.00000 0.00641 0.00511 1.86681 A4 1.94858 0.00005 0.00000 0.01823 0.01740 1.96597 A5 1.74411 -0.00536 0.00000 -0.02756 -0.02721 1.71690 A6 1.51347 -0.00517 0.00000 -0.06834 -0.06700 1.44647 A7 1.67303 -0.00407 0.00000 -0.03209 -0.03089 1.64214 A8 2.19504 -0.00487 0.00000 -0.03167 -0.03371 2.16133 A9 2.08508 0.00192 0.00000 0.01186 0.01164 2.09672 A10 2.03661 0.00126 0.00000 0.00755 0.00744 2.04405 A11 1.91655 0.00170 0.00000 0.02219 0.02215 1.93869 A12 1.72346 0.00363 0.00000 -0.00325 -0.00345 1.72001 A13 2.35637 0.00119 0.00000 0.02271 0.02095 2.37733 A14 1.97617 0.00054 0.00000 0.00819 0.00760 1.98377 A15 1.75212 -0.00442 0.00000 -0.06534 -0.06608 1.68604 A16 1.46900 -0.00573 0.00000 -0.04558 -0.04506 1.42393 A17 1.52276 -0.00359 0.00000 -0.07661 -0.07595 1.44681 A18 1.78609 -0.00122 0.00000 -0.00179 -0.00036 1.78572 A19 1.60271 -0.00359 0.00000 -0.00146 -0.00091 1.60181 A20 2.08687 -0.00413 0.00000 0.00370 0.00344 2.09031 A21 1.34530 -0.00368 0.00000 0.01820 0.01831 1.36361 A22 2.42465 -0.00131 0.00000 -0.01694 -0.01815 2.40650 A23 1.06672 0.00268 0.00000 0.01532 0.01588 1.08260 A24 0.78574 -0.00131 0.00000 -0.00414 -0.00408 0.78166 A25 0.75133 0.00471 0.00000 0.01069 0.01150 0.76284 A26 1.48425 0.00254 0.00000 0.00967 0.01018 1.49443 A27 2.08780 -0.00243 0.00000 -0.00402 -0.00357 2.08423 A28 2.11091 0.00006 0.00000 -0.00520 -0.00470 2.10620 A29 2.08258 0.00230 0.00000 0.00806 0.00693 2.08951 A30 2.08781 -0.00234 0.00000 -0.00781 -0.00825 2.07956 A31 2.07532 0.00263 0.00000 0.01558 0.01635 2.09167 A32 2.11689 -0.00044 0.00000 -0.00880 -0.00925 2.10765 A33 1.77063 -0.00361 0.00000 -0.04071 -0.04097 1.72965 A34 2.12320 0.00176 0.00000 -0.00151 -0.00199 2.12121 A35 2.11682 0.00122 0.00000 -0.00467 -0.00553 2.11128 A36 2.03160 -0.00321 0.00000 -0.00340 -0.00404 2.02756 A37 1.76370 -0.00326 0.00000 -0.02218 -0.02276 1.74094 A38 1.77132 0.00280 0.00000 0.01146 0.01153 1.78285 A39 2.10919 0.00000 0.00000 0.01601 0.01681 2.12600 A40 2.14263 0.00072 0.00000 -0.01186 -0.01262 2.13001 A41 2.02818 -0.00082 0.00000 -0.00877 -0.01046 2.01772 A42 1.71525 -0.00272 0.00000 -0.11412 -0.11254 1.60270 D1 -0.03132 0.00001 0.00000 0.03349 0.03333 0.00202 D2 2.45193 0.00601 0.00000 0.07960 0.07981 2.53174 D3 -2.03962 0.00325 0.00000 0.09469 0.09589 -1.94373 D4 -1.57094 0.00433 0.00000 0.08642 0.08611 -1.48484 D5 -2.11098 0.00242 0.00000 0.13117 0.13191 -1.97907 D6 -2.50079 -0.00618 0.00000 -0.02515 -0.02553 -2.52633 D7 -0.01755 -0.00018 0.00000 0.02095 0.02094 0.00340 D8 1.77409 -0.00294 0.00000 0.03604 0.03702 1.81111 D9 2.24276 -0.00186 0.00000 0.02778 0.02724 2.27000 D10 1.70272 -0.00377 0.00000 0.07252 0.07304 1.77577 D11 1.93565 -0.00371 0.00000 0.00461 0.00378 1.93943 D12 -1.86429 0.00229 0.00000 0.05072 0.05026 -1.81403 D13 -0.07265 -0.00047 0.00000 0.06581 0.06633 -0.00632 D14 0.39602 0.00062 0.00000 0.05754 0.05655 0.45257 D15 -0.14402 -0.00129 0.00000 0.10229 0.10235 -0.04166 D16 1.01017 -0.00142 0.00000 -0.06330 -0.06242 0.94775 D17 -3.05575 -0.00082 0.00000 -0.08065 -0.08079 -3.13653 D18 -3.06951 -0.00058 0.00000 -0.07055 -0.07021 -3.13972 D19 -0.85224 0.00001 0.00000 -0.08790 -0.08858 -0.94082 D20 -1.09331 -0.00249 0.00000 -0.06441 -0.06341 -1.15672 D21 1.12397 -0.00189 0.00000 -0.08176 -0.08179 1.04218 D22 -0.87104 0.00261 0.00000 -0.06089 -0.06092 -0.93196 D23 -3.08236 0.00210 0.00000 -0.04755 -0.04679 -3.12915 D24 1.21087 0.00283 0.00000 -0.04800 -0.04767 1.16320 D25 -1.36412 0.00332 0.00000 -0.01336 -0.01160 -1.37571 D26 -3.03604 -0.00333 0.00000 -0.04399 -0.04375 -3.07979 D27 0.63073 0.00155 0.00000 -0.02168 -0.02169 0.60904 D28 1.58603 0.00066 0.00000 0.02790 0.02923 1.61527 D29 2.07318 0.00118 0.00000 0.02017 0.02076 2.09394 D30 1.74471 -0.00034 0.00000 0.03247 0.03205 1.77676 D31 0.01881 -0.00055 0.00000 0.00705 0.00697 0.02577 D32 3.07616 -0.00253 0.00000 -0.00718 -0.00760 3.06856 D33 -3.05712 0.00072 0.00000 0.02720 0.02719 -3.02992 D34 0.00023 -0.00127 0.00000 0.01297 0.01263 0.01286 D35 -2.02696 0.00118 0.00000 0.02494 0.02467 -2.00229 D36 2.74674 0.00073 0.00000 -0.00926 -0.00929 2.73745 D37 -0.22613 0.00269 0.00000 0.06038 0.06022 -0.16591 D38 1.04807 -0.00020 0.00000 0.00457 0.00424 1.05231 D39 -0.46141 -0.00065 0.00000 -0.02963 -0.02973 -0.49114 D40 2.84890 0.00131 0.00000 0.04000 0.03978 2.88869 D41 -1.09713 0.00284 0.00000 -0.00093 -0.00077 -1.09790 D42 0.18682 0.00292 0.00000 0.07184 0.07223 0.25906 D43 -3.04376 0.00144 0.00000 0.00701 0.00739 -3.03637 D44 1.95877 0.00073 0.00000 -0.01532 -0.01550 1.94327 D45 -3.04047 0.00081 0.00000 0.05744 0.05751 -2.98296 D46 0.01213 -0.00067 0.00000 -0.00739 -0.00734 0.00480 D47 -1.11198 0.00095 0.00000 -0.01475 -0.01443 -1.12642 D48 2.11300 0.00227 0.00000 0.04626 0.04671 2.15971 Item Value Threshold Converged? Maximum Force 0.010349 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.148889 0.001800 NO RMS Displacement 0.044131 0.001200 NO Predicted change in Energy=-6.133329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534145 2.572235 0.512683 2 6 0 0.046067 3.856836 0.520523 3 1 0 0.405743 1.927452 -0.368944 4 1 0 0.505442 2.007783 1.459010 5 1 0 -0.481337 4.251916 -0.358760 6 1 0 -0.341164 4.241559 1.478741 7 6 0 2.349328 4.829817 1.592447 8 1 0 2.447621 5.441677 2.500167 9 6 0 2.869195 3.517236 1.581279 10 1 0 3.342188 3.121256 2.490333 11 6 0 1.642866 5.288785 0.514359 12 1 0 1.826508 4.905858 -0.497313 13 1 0 1.037322 6.194648 0.583818 14 6 0 2.676334 2.716265 0.485289 15 1 0 2.339571 3.127926 -0.487288 16 1 0 2.977900 1.663923 0.474717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374221 0.000000 3 H 1.099772 2.154772 0.000000 4 H 1.102254 2.123860 1.832433 0.000000 5 H 2.147544 1.098809 2.488000 3.051910 0.000000 6 H 2.118036 1.102788 3.053998 2.388909 1.842869 7 C 3.091513 2.720427 4.006033 3.373662 3.486236 8 H 3.980600 3.492588 4.975022 4.080158 4.262369 9 C 2.736308 3.034894 3.521276 2.807263 3.940758 10 H 3.478164 3.909686 4.268881 3.217230 4.900516 11 C 2.934094 2.144826 3.689072 3.598760 2.519855 12 H 2.852383 2.303564 3.302416 3.737814 2.402704 13 H 3.657885 2.540070 4.417648 4.310301 2.639884 14 C 2.147200 2.867133 2.550985 2.482509 3.611306 15 H 2.137358 2.609052 2.279218 2.899453 3.039308 16 H 2.607376 3.661504 2.719781 2.683304 4.399854 6 7 8 9 10 6 H 0.000000 7 C 2.756397 0.000000 8 H 3.203266 1.099086 0.000000 9 C 3.292653 1.411826 2.173833 0.000000 10 H 3.980638 2.170518 2.486906 1.098590 0.000000 11 C 2.441944 1.368216 2.148125 2.404285 3.389742 12 H 3.007471 2.155509 3.107695 2.708507 3.795802 13 H 2.552581 2.145100 2.495656 3.393998 4.288699 14 C 3.524027 2.408284 3.397045 1.371111 2.151181 15 H 3.505965 2.687345 3.780212 2.170492 3.141896 16 H 4.320701 3.415744 4.319151 2.161265 2.513808 11 12 13 14 15 11 C 0.000000 12 H 1.097195 0.000000 13 H 1.091832 1.858128 0.000000 14 C 2.772501 2.545983 3.846456 0.000000 15 H 2.481532 1.850507 3.499701 1.108504 0.000000 16 H 3.863096 3.575009 4.930032 1.094750 1.864463 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 -1.545643 0.537117 -0.247289 2 6 0 -1.365035 -0.825161 -0.239410 3 1 0 -2.266229 1.012611 0.434004 4 1 0 -1.469813 1.058107 -1.215682 5 1 0 -1.944091 -1.454391 0.450622 6 1 0 -1.151776 -1.309521 -1.206911 7 6 0 1.342259 -0.565038 -0.299577 8 1 0 2.033321 -1.024566 -1.020172 9 6 0 1.173755 0.836695 -0.297396 10 1 0 1.719211 1.442385 -1.033954 11 6 0 0.572243 -1.342077 0.522189 12 1 0 0.174312 -0.956647 1.469253 13 1 0 0.510754 -2.422628 0.378224 14 6 0 0.251187 1.411725 0.538161 15 1 0 -0.200046 0.853540 1.382908 16 1 0 0.021757 2.481540 0.501636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4899896 3.7694954 2.4512330 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3502049711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.120747512461 A.U. after 13 cycles Convg = 0.4329D-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 -0.024296735 -0.006555098 0.007860312 2 6 -0.021101913 -0.010269968 0.005913168 3 1 0.009199238 0.002498046 -0.003162123 4 1 0.008362480 -0.000208204 0.000379617 5 1 0.007736511 0.005051051 -0.002911780 6 1 0.004469569 0.005642131 -0.000362685 7 6 0.006881156 -0.003547476 0.002004238 8 1 -0.002431414 -0.001671353 0.002177820 9 6 0.004676304 0.003302263 -0.004014640 10 1 0.000624014 0.000128921 0.000703784 11 6 -0.006991610 0.002447527 -0.000602412 12 1 0.000746120 0.004740087 -0.004062813 13 1 0.001124098 0.006267389 -0.001193008 14 6 -0.006604816 -0.003999886 -0.001523753 15 1 0.015954159 -0.003302085 -0.001661820 16 1 0.001652838 -0.000523344 0.000456095 ------------------------------------------------------------------- Cartesian Forces: Max 0.024296735 RMS 0.006762133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008993795 RMS 0.002176671 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.05898 0.00000 0.00414 0.00653 0.00737 Eigenvalues --- 0.01050 0.01143 0.01374 0.01523 0.01614 Eigenvalues --- 0.01770 0.01954 0.02590 0.02772 0.02906 Eigenvalues --- 0.03154 0.03435 0.03894 0.04726 0.05161 Eigenvalues --- 0.05577 0.06096 0.06942 0.08169 0.09381 Eigenvalues --- 0.10051 0.13198 0.14811 0.26283 0.28596 Eigenvalues --- 0.30785 0.30871 0.31302 0.33408 0.33680 Eigenvalues --- 0.35415 0.40126 0.40521 0.41137 0.41621 Eigenvalues --- 0.59709 0.72519 Eigenvectors required to have negative eigenvalues: R4 R8 R13 A42 R10 1 0.55895 0.44310 0.19326 0.18502 0.16981 R1 D26 D36 D39 A8 1 -0.16398 -0.15442 0.15323 0.14318 -0.13485 RFO step: Lambda0=5.562967083D-04 Lambda=-1.14820442D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.02924165 RMS(Int)= 0.00105070 Iteration 2 RMS(Cart)= 0.00076180 RMS(Int)= 0.00063341 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00063341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59690 0.00490 0.00000 0.02771 0.02715 2.62405 R2 2.07827 0.00000 0.00000 -0.00211 -0.00211 2.07615 R3 2.08296 0.00021 0.00000 -0.00342 -0.00342 2.07953 R4 4.05762 0.00226 0.00000 -0.06104 -0.06074 3.99688 R5 4.03902 0.00381 0.00000 0.13457 0.13391 4.17293 R6 2.07645 0.00043 0.00000 -0.00112 -0.00112 2.07533 R7 2.08397 0.00008 0.00000 -0.00215 -0.00215 2.08182 R8 4.05313 0.00084 0.00000 -0.05453 -0.05415 3.99898 R9 4.35310 0.00371 0.00000 0.05346 0.05303 4.40614 R10 4.80004 0.00382 0.00000 0.02595 0.02592 4.82596 R11 4.93039 0.00899 0.00000 0.16290 0.16285 5.09324 R12 2.07697 0.00065 0.00000 0.00265 0.00265 2.07963 R13 2.66796 0.00030 0.00000 -0.02011 -0.02025 2.64772 R14 2.58555 0.00731 0.00000 0.01995 0.02003 2.60558 R15 2.07604 0.00080 0.00000 0.00290 0.00290 2.07893 R16 2.59102 0.00046 0.00000 0.00853 0.00831 2.59933 R17 2.07340 0.00057 0.00000 0.00544 0.00618 2.07958 R18 2.06326 0.00177 0.00000 0.00709 0.00732 2.07058 R19 2.09477 -0.00312 0.00000 -0.01383 -0.01261 2.08216 R20 2.06878 0.00095 0.00000 0.00282 0.00282 2.07160 A1 2.10733 0.00114 0.00000 -0.00300 -0.00377 2.10355 A2 2.05392 0.00183 0.00000 0.01454 0.01412 2.06804 A3 1.86681 0.00074 0.00000 0.01568 0.01518 1.88198 A4 1.96597 -0.00028 0.00000 0.02628 0.02528 1.99126 A5 1.71690 -0.00343 0.00000 -0.07257 -0.07294 1.64396 A6 1.44647 -0.00266 0.00000 -0.07263 -0.07187 1.37460 A7 1.64214 -0.00223 0.00000 -0.00720 -0.00657 1.63557 A8 2.16133 -0.00352 0.00000 -0.01588 -0.01691 2.14442 A9 2.09672 0.00131 0.00000 0.00668 0.00537 2.10209 A10 2.04405 0.00116 0.00000 0.00833 0.00858 2.05263 A11 1.93869 0.00028 0.00000 -0.00256 -0.00239 1.93631 A12 1.72001 0.00186 0.00000 0.01192 0.01185 1.73186 A13 2.37733 0.00018 0.00000 -0.00717 -0.00758 2.36975 A14 1.98377 0.00008 0.00000 0.01970 0.01894 2.00271 A15 1.68604 -0.00295 0.00000 -0.05586 -0.05631 1.62973 A16 1.42393 -0.00405 0.00000 -0.07267 -0.07228 1.35165 A17 1.44681 -0.00222 0.00000 -0.03120 -0.03080 1.41601 A18 1.78572 -0.00027 0.00000 -0.04966 -0.04885 1.73687 A19 1.60181 -0.00191 0.00000 0.00166 0.00181 1.60362 A20 2.09031 -0.00243 0.00000 -0.00354 -0.00419 2.08612 A21 1.36361 -0.00242 0.00000 -0.01008 -0.00989 1.35372 A22 2.40650 -0.00123 0.00000 0.00986 0.00900 2.41551 A23 1.08260 0.00122 0.00000 -0.00027 -0.00039 1.08220 A24 0.78166 -0.00082 0.00000 -0.00577 -0.00592 0.77575 A25 0.76284 0.00320 0.00000 0.01276 0.01307 0.77591 A26 1.49443 0.00153 0.00000 -0.00014 -0.00043 1.49400 A27 2.08423 -0.00146 0.00000 -0.00825 -0.00841 2.07582 A28 2.10620 0.00049 0.00000 -0.01005 -0.01021 2.09600 A29 2.08951 0.00090 0.00000 0.01524 0.01484 2.10435 A30 2.07956 -0.00125 0.00000 -0.00091 -0.00084 2.07872 A31 2.09167 0.00162 0.00000 0.00572 0.00515 2.09682 A32 2.10765 -0.00051 0.00000 -0.00726 -0.00713 2.10052 A33 1.72965 -0.00108 0.00000 -0.00662 -0.00634 1.72331 A34 2.12121 0.00110 0.00000 0.00160 0.00051 2.12172 A35 2.11128 0.00086 0.00000 -0.01374 -0.01517 2.09612 A36 2.02756 -0.00233 0.00000 -0.00712 -0.00861 2.01895 A37 1.74094 -0.00024 0.00000 -0.00885 -0.00842 1.73252 A38 1.78285 0.00092 0.00000 0.00703 0.00607 1.78892 A39 2.12600 -0.00008 0.00000 -0.00911 -0.01154 2.11446 A40 2.13001 0.00000 0.00000 -0.00768 -0.00822 2.12179 A41 2.01772 -0.00021 0.00000 0.00386 0.00224 2.01996 A42 1.60270 -0.00011 0.00000 -0.07886 -0.07875 1.52395 D1 0.00202 0.00000 0.00000 0.00070 0.00055 0.00257 D2 2.53174 0.00444 0.00000 0.06749 0.06762 2.59937 D3 -1.94373 0.00285 0.00000 0.07229 0.07286 -1.87088 D4 -1.48484 0.00351 0.00000 0.07758 0.07728 -1.40755 D5 -1.97907 0.00200 0.00000 0.05561 0.05603 -1.92304 D6 -2.52633 -0.00466 0.00000 -0.07525 -0.07551 -2.60183 D7 0.00340 -0.00023 0.00000 -0.00846 -0.00844 -0.00504 D8 1.81111 -0.00182 0.00000 -0.00366 -0.00320 1.80790 D9 2.27000 -0.00115 0.00000 0.00163 0.00122 2.27123 D10 1.77577 -0.00266 0.00000 -0.02034 -0.02002 1.75574 D11 1.93943 -0.00323 0.00000 -0.08269 -0.08354 1.85589 D12 -1.81403 0.00121 0.00000 -0.01590 -0.01647 -1.83050 D13 -0.00632 -0.00038 0.00000 -0.01110 -0.01124 -0.01756 D14 0.45257 0.00028 0.00000 -0.00581 -0.00681 0.44577 D15 -0.04166 -0.00123 0.00000 -0.02778 -0.02806 -0.06972 D16 0.94775 -0.00033 0.00000 0.00157 0.00205 0.94980 D17 -3.13653 -0.00009 0.00000 -0.00765 -0.00795 3.13870 D18 -3.13972 -0.00041 0.00000 -0.03049 -0.03025 3.11322 D19 -0.94082 -0.00017 0.00000 -0.03971 -0.04024 -0.98106 D20 -1.15672 -0.00162 0.00000 -0.01538 -0.01462 -1.17135 D21 1.04218 -0.00137 0.00000 -0.02460 -0.02462 1.01756 D22 -0.93196 0.00231 0.00000 0.02359 0.02313 -0.90883 D23 -3.12915 0.00234 0.00000 0.04823 0.04787 -3.08128 D24 1.16320 0.00278 0.00000 0.03288 0.03281 1.19601 D25 -1.37571 0.00359 0.00000 0.02096 0.02205 -1.35367 D26 -3.07979 -0.00194 0.00000 0.00790 0.00792 -3.07187 D27 0.60904 0.00124 0.00000 0.05631 0.05584 0.66488 D28 1.61527 0.00106 0.00000 0.04609 0.04673 1.66199 D29 2.09394 0.00191 0.00000 0.05367 0.05359 2.14753 D30 1.77676 -0.00004 0.00000 0.03464 0.03427 1.81103 D31 0.02577 -0.00061 0.00000 -0.01574 -0.01561 0.01017 D32 3.06856 -0.00218 0.00000 -0.04415 -0.04431 3.02424 D33 -3.02992 0.00037 0.00000 0.02509 0.02540 -3.00453 D34 0.01286 -0.00120 0.00000 -0.00332 -0.00331 0.00955 D35 -2.00229 0.00120 0.00000 0.03618 0.03626 -1.96603 D36 2.73745 0.00001 0.00000 -0.02123 -0.02110 2.71635 D37 -0.16591 0.00222 0.00000 0.07741 0.07715 -0.08876 D38 1.05231 0.00011 0.00000 -0.00506 -0.00511 1.04720 D39 -0.49114 -0.00108 0.00000 -0.06247 -0.06247 -0.55361 D40 2.88869 0.00113 0.00000 0.03617 0.03578 2.92447 D41 -1.09790 0.00166 0.00000 0.01055 0.01023 -1.08766 D42 0.25906 0.00304 0.00000 0.11573 0.11641 0.37546 D43 -3.03637 0.00068 0.00000 0.01153 0.01222 -3.02415 D44 1.94327 0.00003 0.00000 -0.01794 -0.01846 1.92481 D45 -2.98296 0.00141 0.00000 0.08724 0.08771 -2.89525 D46 0.00480 -0.00095 0.00000 -0.01696 -0.01648 -0.01168 D47 -1.12642 -0.00053 0.00000 -0.06590 -0.06433 -1.19074 D48 2.15971 0.00167 0.00000 0.03288 0.03489 2.19460 Item Value Threshold Converged? Maximum Force 0.008994 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.117917 0.001800 NO RMS Displacement 0.029186 0.001200 NO Predicted change in Energy=-5.759941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539858 2.569981 0.543363 2 6 0 0.037397 3.864470 0.539750 3 1 0 0.467895 1.940960 -0.354519 4 1 0 0.531680 2.006370 1.488481 5 1 0 -0.440105 4.273470 -0.360689 6 1 0 -0.351774 4.263685 1.489914 7 6 0 2.338976 4.813190 1.573463 8 1 0 2.419946 5.411147 2.493773 9 6 0 2.858518 3.512010 1.562562 10 1 0 3.326147 3.114919 2.475751 11 6 0 1.605928 5.284569 0.505018 12 1 0 1.806236 4.949188 -0.523776 13 1 0 1.034527 6.214817 0.598356 14 6 0 2.650197 2.694247 0.476335 15 1 0 2.401970 3.112212 -0.512462 16 1 0 2.950336 1.639935 0.485742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388590 0.000000 3 H 1.098653 2.164472 0.000000 4 H 1.100442 2.144049 1.845264 0.000000 5 H 2.163218 1.098217 2.503020 3.082782 0.000000 6 H 2.135322 1.101652 3.077149 2.424039 1.852736 7 C 3.054491 2.695533 3.932907 3.339428 3.428634 8 H 3.925691 3.447747 4.895454 4.021028 4.197875 9 C 2.702289 3.021439 3.443613 2.772474 3.893537 10 H 3.434310 3.889191 4.190252 3.164273 4.855130 11 C 2.916670 2.116171 3.635058 3.587172 2.440906 12 H 2.898814 2.331628 3.296853 3.786007 2.351433 13 H 3.678661 2.553788 4.415302 4.330843 2.619758 14 C 2.115056 2.863593 2.453609 2.446575 3.569947 15 H 2.208222 2.695227 2.266589 2.953751 3.073914 16 H 2.584320 3.665609 2.638023 2.643795 4.375733 6 7 8 9 10 6 H 0.000000 7 C 2.747557 0.000000 8 H 3.163358 1.100491 0.000000 9 C 3.297918 1.401111 2.160144 0.000000 10 H 3.977265 2.161656 2.468640 1.100124 0.000000 11 C 2.417606 1.378815 2.152625 2.414404 3.398577 12 H 3.030159 2.168114 3.113784 2.743280 3.830383 13 H 2.554138 2.148715 2.481507 3.400264 4.287831 14 C 3.535860 2.406339 3.391845 1.375508 2.152101 15 H 3.594232 2.692281 3.784557 2.161943 3.127864 16 H 4.335476 3.409757 4.305292 2.161628 2.505384 11 12 13 14 15 11 C 0.000000 12 H 1.100464 0.000000 13 H 1.095705 1.859174 0.000000 14 C 2.793043 2.607154 3.875524 0.000000 15 H 2.527466 1.931193 3.567908 1.101831 0.000000 16 H 3.884735 3.644070 4.961103 1.096242 1.861375 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 -1.522574 0.544538 -0.256748 2 6 0 -1.354398 -0.833770 -0.243835 3 1 0 -2.189318 1.032152 0.467630 4 1 0 -1.438459 1.074634 -1.217422 5 1 0 -1.888308 -1.452605 0.489693 6 1 0 -1.148323 -1.331945 -1.204560 7 6 0 1.326307 -0.556454 -0.296878 8 1 0 1.994639 -1.011564 -1.043395 9 6 0 1.163814 0.835192 -0.291434 10 1 0 1.699627 1.439381 -1.038518 11 6 0 0.550560 -1.356245 0.515330 12 1 0 0.190239 -1.005727 1.494273 13 1 0 0.534449 -2.441362 0.364227 14 6 0 0.232705 1.418575 0.536044 15 1 0 -0.141987 0.895607 1.430550 16 1 0 0.008958 2.490411 0.482641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4342558 3.8565397 2.4755973 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4806624560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.115200798125 A.U. after 14 cycles Convg = 0.2279D-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 -0.010935720 0.002930141 0.004028752 2 6 -0.005937553 -0.008315500 0.004407147 3 1 0.003571161 0.001191892 -0.001864736 4 1 0.003634859 -0.000142096 0.000224197 5 1 0.003362888 0.001605575 -0.001666336 6 1 0.001525779 0.002953453 -0.000658007 7 6 0.004175594 -0.000950773 0.001736382 8 1 -0.001362675 -0.000672366 0.000936051 9 6 0.004341976 0.004633800 0.001196132 10 1 0.000552568 0.000245005 0.000200107 11 6 -0.006697337 -0.002534822 -0.000098742 12 1 0.000933241 0.003370218 -0.000964888 13 1 0.000640795 0.002827057 -0.000967057 14 6 -0.009916868 -0.005576506 -0.003048578 15 1 0.011165744 -0.001411841 -0.003895641 16 1 0.000945546 -0.000153239 0.000435216 ------------------------------------------------------------------- Cartesian Forces: Max 0.011165744 RMS 0.003951495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004768452 RMS 0.001260297 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- -0.06021 0.00002 0.00403 0.00703 0.00883 Eigenvalues --- 0.00956 0.01103 0.01374 0.01499 0.01691 Eigenvalues --- 0.01763 0.01939 0.02573 0.02754 0.02855 Eigenvalues --- 0.03142 0.03497 0.03909 0.04756 0.05133 Eigenvalues --- 0.05512 0.06086 0.06868 0.08168 0.09352 Eigenvalues --- 0.09996 0.13167 0.14731 0.26271 0.28329 Eigenvalues --- 0.30781 0.30870 0.31243 0.33228 0.33679 Eigenvalues --- 0.35300 0.40114 0.40508 0.41141 0.41591 Eigenvalues --- 0.59660 0.72421 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 R10 1 0.56154 0.44372 0.19469 0.19319 0.16741 R1 D36 D26 D39 D48 1 -0.15666 0.15525 -0.15293 0.15266 -0.14212 RFO step: Lambda0=9.826018087D-06 Lambda=-6.05566650D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.02289981 RMS(Int)= 0.00101754 Iteration 2 RMS(Cart)= 0.00076216 RMS(Int)= 0.00055270 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00055270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62405 -0.00301 0.00000 -0.02310 -0.02376 2.60029 R2 2.07615 0.00061 0.00000 0.00432 0.00432 2.08048 R3 2.07953 0.00024 0.00000 -0.00021 -0.00021 2.07933 R4 3.99688 -0.00058 0.00000 -0.00239 -0.00253 3.99435 R5 4.17293 0.00270 0.00000 0.16562 0.16543 4.33836 R6 2.07533 0.00050 0.00000 0.00463 0.00463 2.07996 R7 2.08182 -0.00004 0.00000 -0.00128 -0.00128 2.08054 R8 3.99898 -0.00101 0.00000 -0.00369 -0.00350 3.99548 R9 4.40614 0.00126 0.00000 0.02901 0.02902 4.43516 R10 4.82596 0.00129 0.00000 0.01301 0.01285 4.83881 R11 5.09324 0.00470 0.00000 0.19325 0.19322 5.28646 R12 2.07963 0.00032 0.00000 0.00092 0.00092 2.08055 R13 2.64772 -0.00030 0.00000 0.00810 0.00819 2.65591 R14 2.60558 0.00381 0.00000 0.00130 0.00143 2.60701 R15 2.07893 0.00031 0.00000 0.00075 0.00075 2.07968 R16 2.59933 0.00477 0.00000 0.00784 0.00780 2.60714 R17 2.07958 -0.00011 0.00000 -0.00041 -0.00020 2.07937 R18 2.07058 0.00079 0.00000 0.00577 0.00592 2.07651 R19 2.08216 -0.00073 0.00000 0.00274 0.00373 2.08589 R20 2.07160 0.00041 0.00000 0.00290 0.00290 2.07450 A1 2.10355 0.00008 0.00000 -0.01088 -0.01130 2.09226 A2 2.06804 0.00056 0.00000 0.02396 0.02400 2.09204 A3 1.88198 0.00151 0.00000 0.01299 0.01259 1.89457 A4 1.99126 0.00011 0.00000 0.01017 0.00947 2.00073 A5 1.64396 -0.00188 0.00000 -0.03161 -0.03164 1.61231 A6 1.37460 -0.00200 0.00000 -0.04310 -0.04214 1.33246 A7 1.63557 -0.00126 0.00000 -0.02795 -0.02754 1.60803 A8 2.14442 -0.00174 0.00000 -0.04432 -0.04535 2.09906 A9 2.10209 -0.00004 0.00000 -0.00721 -0.00824 2.09385 A10 2.05263 0.00081 0.00000 0.03133 0.03194 2.08457 A11 1.93631 0.00059 0.00000 -0.00364 -0.00383 1.93248 A12 1.73186 0.00104 0.00000 0.00571 0.00550 1.73736 A13 2.36975 0.00055 0.00000 -0.00430 -0.00441 2.36533 A14 2.00271 0.00006 0.00000 0.00107 0.00020 2.00291 A15 1.62973 -0.00113 0.00000 -0.02476 -0.02473 1.60500 A16 1.35165 -0.00155 0.00000 -0.03677 -0.03679 1.31486 A17 1.41601 -0.00089 0.00000 -0.01425 -0.01403 1.40198 A18 1.73687 -0.00073 0.00000 -0.02995 -0.02953 1.70734 A19 1.60362 -0.00112 0.00000 -0.02073 -0.02062 1.58299 A20 2.08612 -0.00141 0.00000 -0.02764 -0.02800 2.05812 A21 1.35372 -0.00120 0.00000 -0.02782 -0.02786 1.32586 A22 2.41551 0.00017 0.00000 0.00126 0.00038 2.41588 A23 1.08220 0.00120 0.00000 -0.00339 -0.00331 1.07889 A24 0.77575 -0.00044 0.00000 -0.00748 -0.00751 0.76824 A25 0.77591 0.00164 0.00000 0.00638 0.00691 0.78282 A26 1.49400 0.00117 0.00000 -0.00367 -0.00343 1.49058 A27 2.07582 -0.00025 0.00000 -0.00111 -0.00108 2.07474 A28 2.09600 0.00017 0.00000 0.00097 0.00093 2.09693 A29 2.10435 -0.00004 0.00000 -0.00398 -0.00459 2.09976 A30 2.07872 -0.00051 0.00000 -0.00617 -0.00609 2.07264 A31 2.09682 0.00021 0.00000 0.00304 0.00227 2.09909 A32 2.10052 0.00015 0.00000 -0.00098 -0.00087 2.09965 A33 1.72331 -0.00010 0.00000 0.02281 0.02276 1.74607 A34 2.12172 0.00046 0.00000 0.00357 0.00319 2.12490 A35 2.09612 0.00020 0.00000 0.00053 0.00008 2.09619 A36 2.01895 -0.00134 0.00000 -0.01999 -0.02038 1.99857 A37 1.73252 -0.00068 0.00000 0.01749 0.01733 1.74984 A38 1.78892 0.00103 0.00000 -0.01270 -0.01329 1.77563 A39 2.11446 0.00037 0.00000 0.00813 0.00454 2.11900 A40 2.12179 -0.00009 0.00000 -0.01495 -0.01518 2.10662 A41 2.01996 -0.00078 0.00000 -0.01433 -0.01484 2.00512 A42 1.52395 -0.00202 0.00000 -0.08885 -0.08835 1.43561 D1 0.00257 -0.00024 0.00000 -0.00514 -0.00511 -0.00254 D2 2.59937 0.00142 0.00000 0.04560 0.04578 2.64515 D3 -1.87088 0.00082 0.00000 0.03391 0.03415 -1.83673 D4 -1.40755 0.00097 0.00000 0.03483 0.03494 -1.37262 D5 -1.92304 0.00082 0.00000 0.03362 0.03405 -1.88899 D6 -2.60183 -0.00183 0.00000 -0.05622 -0.05628 -2.65811 D7 -0.00504 -0.00016 0.00000 -0.00547 -0.00538 -0.01042 D8 1.80790 -0.00076 0.00000 -0.01717 -0.01702 1.79089 D9 2.27123 -0.00061 0.00000 -0.01624 -0.01622 2.25500 D10 1.75574 -0.00076 0.00000 -0.01746 -0.01711 1.73863 D11 1.85589 -0.00151 0.00000 -0.04149 -0.04189 1.81400 D12 -1.83050 0.00015 0.00000 0.00925 0.00901 -1.82149 D13 -0.01756 -0.00045 0.00000 -0.00244 -0.00263 -0.02018 D14 0.44577 -0.00030 0.00000 -0.00152 -0.00183 0.44393 D15 -0.06972 -0.00045 0.00000 -0.00273 -0.00272 -0.07244 D16 0.94980 -0.00028 0.00000 -0.01438 -0.01357 0.93623 D17 3.13870 -0.00027 0.00000 -0.02836 -0.02819 3.11051 D18 3.11322 -0.00055 0.00000 -0.03614 -0.03595 3.07727 D19 -0.98106 -0.00054 0.00000 -0.05012 -0.05057 -1.03163 D20 -1.17135 -0.00077 0.00000 -0.03228 -0.03142 -1.20276 D21 1.01756 -0.00077 0.00000 -0.04625 -0.04604 0.97152 D22 -0.90883 0.00045 0.00000 0.01118 0.01074 -0.89808 D23 -3.08128 0.00088 0.00000 0.03298 0.03322 -3.04806 D24 1.19601 0.00098 0.00000 0.03515 0.03544 1.23145 D25 -1.35367 0.00061 0.00000 0.01223 0.01301 -1.34065 D26 -3.07187 -0.00013 0.00000 0.00227 0.00179 -3.07007 D27 0.66488 0.00105 0.00000 0.06473 0.06365 0.72854 D28 1.66199 0.00056 0.00000 0.01523 0.01480 1.67679 D29 2.14753 0.00021 0.00000 0.01917 0.01887 2.16640 D30 1.81103 0.00049 0.00000 0.01427 0.01349 1.82452 D31 0.01017 -0.00018 0.00000 -0.00872 -0.00859 0.00158 D32 3.02424 -0.00149 0.00000 -0.04537 -0.04509 2.97915 D33 -3.00453 0.00088 0.00000 0.02833 0.02839 -2.97614 D34 0.00955 -0.00043 0.00000 -0.00832 -0.00811 0.00143 D35 -1.96603 0.00055 0.00000 0.02575 0.02601 -1.94002 D36 2.71635 -0.00085 0.00000 -0.00941 -0.00926 2.70708 D37 -0.08876 0.00180 0.00000 0.05022 0.05021 -0.03854 D38 1.04720 -0.00056 0.00000 -0.01189 -0.01160 1.03560 D39 -0.55361 -0.00196 0.00000 -0.04705 -0.04687 -0.60048 D40 2.92447 0.00070 0.00000 0.01258 0.01261 2.93708 D41 -1.08766 0.00159 0.00000 0.02985 0.02904 -1.05862 D42 0.37546 0.00328 0.00000 0.14056 0.14116 0.51662 D43 -3.02415 0.00084 0.00000 0.03916 0.03944 -2.98471 D44 1.92481 0.00022 0.00000 -0.00764 -0.00841 1.91640 D45 -2.89525 0.00192 0.00000 0.10308 0.10371 -2.79154 D46 -0.01168 -0.00053 0.00000 0.00168 0.00199 -0.00969 D47 -1.19074 -0.00122 0.00000 -0.08689 -0.08614 -1.27688 D48 2.19460 0.00100 0.00000 0.00924 0.01030 2.20491 Item Value Threshold Converged? Maximum Force 0.004768 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.145240 0.001800 NO RMS Displacement 0.022891 0.001200 NO Predicted change in Energy=-3.207784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524153 2.575527 0.551330 2 6 0 0.019821 3.855788 0.549973 3 1 0 0.477305 1.966653 -0.364720 4 1 0 0.545798 1.996146 1.486521 5 1 0 -0.427093 4.269702 -0.366766 6 1 0 -0.367632 4.285714 1.486554 7 6 0 2.348867 4.819044 1.569048 8 1 0 2.421603 5.408648 2.495996 9 6 0 2.875126 3.515977 1.550513 10 1 0 3.344015 3.121356 2.464604 11 6 0 1.585262 5.276530 0.515090 12 1 0 1.786309 4.968741 -0.522037 13 1 0 1.018273 6.212900 0.610929 14 6 0 2.633788 2.683722 0.476966 15 1 0 2.478828 3.085865 -0.539229 16 1 0 2.913308 1.622857 0.516288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376016 0.000000 3 H 1.100941 2.148205 0.000000 4 H 1.100334 2.147567 1.852743 0.000000 5 H 2.148952 1.100667 2.474262 3.090348 0.000000 6 H 2.143516 1.100972 3.085317 2.465052 1.854343 7 C 3.065730 2.718608 3.921523 3.350616 3.428572 8 H 3.925381 3.459326 4.879685 4.022792 4.196149 9 C 2.722111 3.044556 3.437742 2.782041 3.892134 10 H 3.451111 3.905825 4.190041 3.170609 4.853515 11 C 2.902186 2.114316 3.599573 3.575624 2.416805 12 H 2.910778 2.346987 3.278837 3.795984 2.326352 13 H 3.671265 2.560586 4.390348 4.332541 2.611702 14 C 2.113717 2.865640 2.423436 2.419022 3.549114 15 H 2.295761 2.797473 2.299822 3.004622 3.142545 16 H 2.572328 3.655048 2.613136 2.585691 4.352453 6 7 8 9 10 6 H 0.000000 7 C 2.769587 0.000000 8 H 3.171716 1.100979 0.000000 9 C 3.333476 1.405445 2.163753 0.000000 10 H 4.011064 2.162056 2.466483 1.100520 0.000000 11 C 2.395674 1.379570 2.154277 2.415657 3.396851 12 H 3.023313 2.170603 3.115387 2.755270 3.841784 13 H 2.530118 2.152047 2.483874 3.406481 4.289852 14 C 3.548827 2.415249 3.398048 1.379636 2.155609 15 H 3.694017 2.732331 3.822458 2.170039 3.126151 16 H 4.335526 3.412112 4.300376 2.157541 2.495384 11 12 13 14 15 11 C 0.000000 12 H 1.100357 0.000000 13 H 1.098840 1.849709 0.000000 14 C 2.797055 2.633921 3.883675 0.000000 15 H 2.590186 2.006265 3.637916 1.103804 0.000000 16 H 3.887549 3.680107 4.966750 1.097776 1.855608 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 -1.505916 0.589783 -0.261771 2 6 0 -1.396867 -0.781816 -0.246170 3 1 0 -2.127311 1.099136 0.490891 4 1 0 -1.391550 1.137785 -1.209056 5 1 0 -1.928628 -1.366970 0.519527 6 1 0 -1.205259 -1.320121 -1.187262 7 6 0 1.315872 -0.608342 -0.288439 8 1 0 1.954831 -1.088830 -1.045419 9 6 0 1.208529 0.792981 -0.281452 10 1 0 1.765704 1.370368 -1.034662 11 6 0 0.488132 -1.373947 0.506487 12 1 0 0.155212 -1.028960 1.496908 13 1 0 0.437162 -2.462043 0.361919 14 6 0 0.275258 1.414952 0.522012 15 1 0 -0.053190 0.966337 1.475558 16 1 0 0.082992 2.491628 0.427596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4361913 3.8344765 2.4599251 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3265747017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112542786371 A.U. after 14 cycles Convg = 0.3398D-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 -0.001075947 -0.008141239 0.001419017 2 6 -0.007849808 0.005815241 0.002169154 3 1 0.002304097 0.000316549 -0.000234258 4 1 0.001584134 0.000147094 0.000095495 5 1 0.001820982 0.001091129 -0.000346381 6 1 0.000730168 0.001018399 -0.000107398 7 6 0.003232243 -0.007281241 0.000310788 8 1 -0.000349916 -0.000602261 0.000103123 9 6 -0.001828388 0.006856573 -0.000383392 10 1 0.000345673 0.000121050 -0.000171849 11 6 -0.003013280 0.002473288 -0.000936513 12 1 0.000769637 0.000658605 -0.000402847 13 1 0.000576768 0.000762348 0.000041541 14 6 -0.002566325 -0.002099696 -0.002393569 15 1 0.004869045 -0.001014322 0.000394371 16 1 0.000450916 -0.000121517 0.000442719 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141239 RMS 0.002733800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007556134 RMS 0.001133548 Search for a saddle point. Step number 10 out of a maximum of 100 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 --- -0.05981 0.00009 0.00390 0.00749 0.00947 Eigenvalues --- 0.01069 0.01157 0.01373 0.01481 0.01672 Eigenvalues --- 0.01817 0.01927 0.02515 0.02728 0.02830 Eigenvalues --- 0.03139 0.03466 0.03909 0.04762 0.05131 Eigenvalues --- 0.05497 0.06088 0.06790 0.08241 0.09334 Eigenvalues --- 0.09913 0.13189 0.14625 0.26550 0.28128 Eigenvalues --- 0.30778 0.30869 0.31198 0.33066 0.33679 Eigenvalues --- 0.35315 0.40112 0.40501 0.41138 0.41529 Eigenvalues --- 0.59600 0.72433 Eigenvectors required to have negative eigenvalues: R4 R8 A42 R13 R10 1 0.55915 0.44157 0.20993 0.19305 0.16457 D39 D36 D26 R1 D48 1 0.16055 0.15531 -0.15194 -0.15173 -0.14649 RFO step: Lambda0=1.749996926D-04 Lambda=-2.02485462D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02424906 RMS(Int)= 0.00078618 Iteration 2 RMS(Cart)= 0.00075524 RMS(Int)= 0.00021397 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00021397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60029 0.00756 0.00000 0.02897 0.02889 2.62919 R2 2.08048 -0.00008 0.00000 -0.00244 -0.00244 2.07803 R3 2.07933 0.00003 0.00000 -0.00307 -0.00307 2.07626 R4 3.99435 -0.00126 0.00000 0.04320 0.04327 4.03761 R5 4.33836 0.00063 0.00000 0.12222 0.12216 4.46052 R6 2.07996 -0.00004 0.00000 -0.00197 -0.00197 2.07798 R7 2.08054 0.00005 0.00000 -0.00356 -0.00356 2.07698 R8 3.99548 -0.00060 0.00000 0.03615 0.03632 4.03180 R9 4.43516 0.00120 0.00000 -0.03133 -0.03152 4.40364 R10 4.83881 0.00042 0.00000 0.06823 0.06820 4.90701 R11 5.28646 0.00359 0.00000 0.20755 0.20745 5.49391 R12 2.08055 -0.00026 0.00000 0.00175 0.00175 2.08230 R13 2.65591 -0.00508 0.00000 -0.02204 -0.02204 2.63387 R14 2.60701 0.00205 0.00000 0.00208 0.00218 2.60919 R15 2.07968 -0.00004 0.00000 0.00259 0.00259 2.08227 R16 2.60714 0.00087 0.00000 0.00437 0.00427 2.61141 R17 2.07937 -0.00030 0.00000 -0.00484 -0.00454 2.07483 R18 2.07651 0.00008 0.00000 0.00307 0.00316 2.07967 R19 2.08589 -0.00145 0.00000 -0.01275 -0.01264 2.07324 R20 2.07450 0.00025 0.00000 0.00199 0.00199 2.07649 A1 2.09226 0.00097 0.00000 -0.00287 -0.00303 2.08923 A2 2.09204 -0.00004 0.00000 0.00618 0.00616 2.09820 A3 1.89457 -0.00086 0.00000 0.01973 0.01977 1.91434 A4 2.00073 -0.00032 0.00000 0.01821 0.01732 2.01805 A5 1.61231 -0.00070 0.00000 -0.03748 -0.03746 1.57485 A6 1.33246 -0.00016 0.00000 -0.04474 -0.04428 1.28818 A7 1.60803 0.00021 0.00000 -0.02880 -0.02875 1.57927 A8 2.09906 -0.00016 0.00000 -0.04795 -0.04801 2.05105 A9 2.09385 0.00053 0.00000 -0.00162 -0.00245 2.09140 A10 2.08457 0.00013 0.00000 0.01208 0.01192 2.09649 A11 1.93248 -0.00035 0.00000 -0.01830 -0.01849 1.91399 A12 1.73736 0.00003 0.00000 -0.01297 -0.01294 1.72442 A13 2.36533 -0.00046 0.00000 -0.02605 -0.02618 2.33916 A14 2.00291 -0.00013 0.00000 0.01409 0.01363 2.01653 A15 1.60500 -0.00071 0.00000 -0.02546 -0.02553 1.57947 A16 1.31486 -0.00072 0.00000 -0.03583 -0.03580 1.27906 A17 1.40198 -0.00034 0.00000 -0.01164 -0.01193 1.39005 A18 1.70734 0.00031 0.00000 -0.01399 -0.01393 1.69341 A19 1.58299 -0.00011 0.00000 -0.00581 -0.00562 1.57737 A20 2.05812 -0.00037 0.00000 -0.00580 -0.00588 2.05224 A21 1.32586 -0.00038 0.00000 -0.00440 -0.00417 1.32169 A22 2.41588 -0.00041 0.00000 -0.01325 -0.01326 2.40262 A23 1.07889 0.00012 0.00000 -0.00231 -0.00248 1.07641 A24 0.76824 -0.00014 0.00000 -0.00621 -0.00635 0.76189 A25 0.78282 0.00069 0.00000 0.00833 0.00852 0.79134 A26 1.49058 0.00024 0.00000 -0.00692 -0.00714 1.48343 A27 2.07474 -0.00094 0.00000 -0.00993 -0.00997 2.06477 A28 2.09693 -0.00036 0.00000 -0.00848 -0.00850 2.08843 A29 2.09976 0.00135 0.00000 0.01706 0.01707 2.11683 A30 2.07264 -0.00062 0.00000 -0.00467 -0.00460 2.06804 A31 2.09909 0.00131 0.00000 0.01845 0.01827 2.11736 A32 2.09965 -0.00068 0.00000 -0.01412 -0.01403 2.08562 A33 1.74607 -0.00099 0.00000 0.00906 0.00911 1.75518 A34 2.12490 -0.00059 0.00000 -0.00054 -0.00041 2.12450 A35 2.09619 0.00031 0.00000 0.00251 0.00225 2.09844 A36 1.99857 0.00009 0.00000 -0.00121 -0.00109 1.99748 A37 1.74984 -0.00031 0.00000 -0.00364 -0.00390 1.74594 A38 1.77563 -0.00040 0.00000 -0.00625 -0.00645 1.76918 A39 2.11900 -0.00096 0.00000 -0.00258 -0.00305 2.11595 A40 2.10662 0.00039 0.00000 -0.00852 -0.00857 2.09805 A41 2.00512 0.00039 0.00000 -0.00062 -0.00079 2.00433 A42 1.43561 -0.00011 0.00000 -0.04636 -0.04645 1.38916 D1 -0.00254 0.00005 0.00000 -0.00568 -0.00559 -0.00813 D2 2.64515 0.00121 0.00000 0.05379 0.05403 2.69918 D3 -1.83673 0.00091 0.00000 0.04053 0.04060 -1.79613 D4 -1.37262 0.00083 0.00000 0.04300 0.04296 -1.32965 D5 -1.88899 0.00040 0.00000 0.04070 0.04085 -1.84814 D6 -2.65811 -0.00127 0.00000 -0.06045 -0.06047 -2.71858 D7 -0.01042 -0.00010 0.00000 -0.00099 -0.00085 -0.01127 D8 1.79089 -0.00041 0.00000 -0.01425 -0.01428 1.77661 D9 2.25500 -0.00049 0.00000 -0.01177 -0.01192 2.24309 D10 1.73863 -0.00092 0.00000 -0.01407 -0.01403 1.72460 D11 1.81400 -0.00093 0.00000 -0.04071 -0.04075 1.77326 D12 -1.82149 0.00024 0.00000 0.01876 0.01887 -1.80262 D13 -0.02018 -0.00007 0.00000 0.00550 0.00544 -0.01474 D14 0.44393 -0.00015 0.00000 0.00797 0.00780 0.45173 D15 -0.07244 -0.00058 0.00000 0.00567 0.00569 -0.06675 D16 0.93623 -0.00068 0.00000 -0.02899 -0.02880 0.90743 D17 3.11051 -0.00052 0.00000 -0.04187 -0.04178 3.06873 D18 3.07727 -0.00015 0.00000 -0.04283 -0.04312 3.03415 D19 -1.03163 0.00001 0.00000 -0.05571 -0.05611 -1.08774 D20 -1.20276 -0.00050 0.00000 -0.02864 -0.02816 -1.23092 D21 0.97152 -0.00034 0.00000 -0.04153 -0.04115 0.93037 D22 -0.89808 0.00109 0.00000 0.01612 0.01618 -0.88190 D23 -3.04806 0.00094 0.00000 0.03527 0.03520 -3.01286 D24 1.23145 0.00109 0.00000 0.02216 0.02225 1.25370 D25 -1.34065 0.00166 0.00000 0.03312 0.03327 -1.30738 D26 -3.07007 -0.00039 0.00000 -0.02087 -0.02098 -3.09105 D27 0.72854 -0.00002 0.00000 -0.00206 -0.00216 0.72638 D28 1.67679 0.00057 0.00000 0.00108 0.00108 1.67787 D29 2.16640 0.00063 0.00000 0.01292 0.01258 2.17898 D30 1.82452 -0.00005 0.00000 -0.00949 -0.00935 1.81516 D31 0.00158 -0.00016 0.00000 -0.00229 -0.00228 -0.00070 D32 2.97915 -0.00016 0.00000 -0.00600 -0.00615 2.97300 D33 -2.97614 -0.00049 0.00000 0.00795 0.00803 -2.96811 D34 0.00143 -0.00049 0.00000 0.00423 0.00416 0.00560 D35 -1.94002 0.00032 0.00000 0.00466 0.00459 -1.93543 D36 2.70708 -0.00011 0.00000 0.03813 0.03808 2.74516 D37 -0.03854 0.00044 0.00000 0.03609 0.03606 -0.00248 D38 1.03560 0.00061 0.00000 -0.00580 -0.00595 1.02965 D39 -0.60048 0.00017 0.00000 0.02767 0.02754 -0.57294 D40 2.93708 0.00073 0.00000 0.02563 0.02552 2.96260 D41 -1.05862 -0.00049 0.00000 0.01941 0.01943 -1.03919 D42 0.51662 0.00058 0.00000 0.07213 0.07236 0.58898 D43 -2.98471 0.00005 0.00000 0.03320 0.03350 -2.95121 D44 1.91640 -0.00048 0.00000 0.01659 0.01646 1.93285 D45 -2.79154 0.00059 0.00000 0.06931 0.06939 -2.72216 D46 -0.00969 0.00006 0.00000 0.03039 0.03053 0.02084 D47 -1.27688 0.00083 0.00000 -0.03089 -0.03036 -1.30725 D48 2.20491 0.00131 0.00000 0.00743 0.00803 2.21294 Item Value Threshold Converged? Maximum Force 0.007556 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.127811 0.001800 NO RMS Displacement 0.024657 0.001200 NO Predicted change in Energy=-1.053269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509181 2.572855 0.547801 2 6 0 -0.016932 3.860832 0.555138 3 1 0 0.500591 1.986034 -0.382142 4 1 0 0.555781 1.989262 1.477540 5 1 0 -0.431152 4.287736 -0.369710 6 1 0 -0.397946 4.295654 1.489887 7 6 0 2.354818 4.813762 1.557772 8 1 0 2.436162 5.396391 2.489504 9 6 0 2.880144 3.522926 1.537569 10 1 0 3.356608 3.134990 2.452254 11 6 0 1.571164 5.285233 0.523364 12 1 0 1.732911 4.966901 -0.514905 13 1 0 1.028288 6.236716 0.628697 14 6 0 2.642588 2.667292 0.478749 15 1 0 2.546463 3.044483 -0.546992 16 1 0 2.909062 1.604104 0.556536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391306 0.000000 3 H 1.099649 2.158979 0.000000 4 H 1.098712 2.163700 1.860503 0.000000 5 H 2.160294 1.099622 2.483170 3.109558 0.000000 6 H 2.162971 1.099090 3.105834 2.495835 1.859910 7 C 3.073773 2.745642 3.898393 3.349742 3.428341 8 H 3.931389 3.481004 4.860383 4.020999 4.198299 9 C 2.739295 3.077726 3.421929 2.785389 3.897092 10 H 3.471423 3.937851 4.184583 3.179213 4.862039 11 C 2.912971 2.133537 3.584799 3.578391 2.408703 12 H 2.891075 2.330307 3.228282 3.771181 2.272777 13 H 3.701337 2.596676 4.400973 4.357140 2.631598 14 C 2.136613 2.916063 2.406948 2.410824 3.576815 15 H 2.360407 2.907251 2.309346 3.029032 3.231609 16 H 2.588046 3.695168 2.612990 2.556272 4.383702 6 7 8 9 10 6 H 0.000000 7 C 2.801920 0.000000 8 H 3.200473 1.101907 0.000000 9 C 3.368272 1.393783 2.147829 0.000000 10 H 4.045982 2.149873 2.441831 1.101890 0.000000 11 C 2.406414 1.380724 2.150880 2.418215 3.395875 12 H 3.001719 2.169380 3.115365 2.759321 3.846598 13 H 2.558029 2.155844 2.480093 3.408823 4.285690 14 C 3.594275 2.419594 3.396134 1.381898 2.150183 15 H 3.792605 2.756285 3.842388 2.164635 3.108055 16 H 4.364847 3.407574 4.282691 2.155259 2.477430 11 12 13 14 15 11 C 0.000000 12 H 1.097953 0.000000 13 H 1.100513 1.848445 0.000000 14 C 2.829056 2.665157 3.920362 0.000000 15 H 2.667927 2.087723 3.725246 1.097113 0.000000 16 H 3.916859 3.720177 5.000362 1.098831 1.850390 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 1.463523 -0.710410 -0.256908 2 6 0 1.482690 0.680724 -0.246259 3 1 0 1.998487 -1.268728 0.524962 4 1 0 1.292565 -1.253901 -1.196353 5 1 0 2.025606 1.214193 0.547354 6 1 0 1.337291 1.241482 -1.180286 7 6 0 -1.262579 0.709398 -0.281222 8 1 0 -1.860187 1.237031 -1.041924 9 6 0 -1.275547 -0.684324 -0.280505 10 1 0 -1.882365 -1.204697 -1.038887 11 6 0 -0.373986 1.418583 0.502270 12 1 0 -0.040373 1.045133 1.479376 13 1 0 -0.260650 2.504851 0.366968 14 6 0 -0.404242 -1.410303 0.509068 15 1 0 -0.086177 -1.042047 1.492369 16 1 0 -0.303351 -2.495328 0.367756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3889964 3.7977974 2.4227609 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9623853300 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111911226779 A.U. after 17 cycles Convg = 0.4281D-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 -0.007095313 0.012896256 0.000366026 2 6 0.003078307 -0.014515846 0.001546535 3 1 0.000740011 0.000053829 0.000216402 4 1 0.000129041 0.000354089 -0.000033343 5 1 0.000357040 0.000189108 0.000187431 6 1 0.000549588 -0.000055345 -0.000132912 7 6 -0.004623588 0.006377550 -0.001587716 8 1 -0.000096704 0.000326855 0.000031648 9 6 0.001676423 -0.008680558 -0.002535229 10 1 -0.000227907 -0.000095693 0.000297683 11 6 0.001084355 0.002764482 0.001641394 12 1 0.001897267 0.000105088 -0.001808931 13 1 0.000340197 -0.001230451 0.000477675 14 6 0.002307530 0.000650249 0.003365909 15 1 -0.000138330 0.000672861 -0.002246128 16 1 0.000022082 0.000187525 0.000213555 ------------------------------------------------------------------- Cartesian Forces: Max 0.014515846 RMS 0.003631421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012095517 RMS 0.001531266 Search for a saddle point. Step number 11 out of a maximum of 100 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 --- -0.06464 0.00001 0.00519 0.00664 0.00772 Eigenvalues --- 0.01007 0.01143 0.01370 0.01453 0.01650 Eigenvalues --- 0.01792 0.01931 0.02509 0.02712 0.02920 Eigenvalues --- 0.03138 0.03433 0.03875 0.04740 0.05127 Eigenvalues --- 0.05518 0.06067 0.06736 0.08174 0.09364 Eigenvalues --- 0.09914 0.13215 0.14548 0.26789 0.28833 Eigenvalues --- 0.30782 0.30868 0.31216 0.32983 0.33678 Eigenvalues --- 0.35553 0.40131 0.40502 0.41130 0.41497 Eigenvalues --- 0.59524 0.72322 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R10 A42 1 0.55284 0.43931 0.19729 0.18835 0.17145 D36 R1 D39 D26 D48 1 0.16430 -0.16371 0.16342 -0.15198 -0.14162 RFO step: Lambda0=2.942591317D-04 Lambda=-1.72464894D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.03440207 RMS(Int)= 0.00098438 Iteration 2 RMS(Cart)= 0.00072282 RMS(Int)= 0.00056191 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00056191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62919 -0.01210 0.00000 -0.04225 -0.04241 2.58678 R2 2.07803 -0.00022 0.00000 0.00135 0.00135 2.07938 R3 2.07626 -0.00021 0.00000 0.00201 0.00201 2.07827 R4 4.03761 0.00107 0.00000 -0.05479 -0.05464 3.98297 R5 4.46052 0.00131 0.00000 0.09114 0.09137 4.55189 R6 2.07798 -0.00022 0.00000 0.00228 0.00228 2.08026 R7 2.07698 -0.00033 0.00000 0.00189 0.00189 2.07887 R8 4.03180 0.00045 0.00000 -0.01450 -0.01389 4.01791 R9 4.40364 0.00200 0.00000 0.18976 0.18865 4.59230 R10 4.90701 0.00048 0.00000 -0.04974 -0.05019 4.85682 R11 5.49391 -0.00121 0.00000 0.13074 0.13043 5.62434 R12 2.08230 0.00019 0.00000 0.00028 0.00028 2.08258 R13 2.63387 0.00632 0.00000 0.00852 0.00822 2.64209 R14 2.60919 -0.00286 0.00000 0.00057 0.00038 2.60957 R15 2.08227 0.00018 0.00000 0.00065 0.00065 2.08292 R16 2.61141 -0.00360 0.00000 0.00296 0.00284 2.61425 R17 2.07483 0.00121 0.00000 0.00558 0.00754 2.08237 R18 2.07967 -0.00165 0.00000 -0.00684 -0.00630 2.07337 R19 2.07324 0.00164 0.00000 0.01698 0.01785 2.09109 R20 2.07649 -0.00016 0.00000 0.00117 0.00117 2.07766 A1 2.08923 0.00003 0.00000 0.01468 0.01468 2.10390 A2 2.09820 -0.00037 0.00000 0.00491 0.00481 2.10300 A3 1.91434 0.00254 0.00000 0.02276 0.02280 1.93714 A4 2.01805 0.00016 0.00000 -0.00845 -0.00884 2.00922 A5 1.57485 -0.00115 0.00000 -0.04278 -0.04298 1.53187 A6 1.28818 -0.00128 0.00000 -0.04782 -0.04729 1.24089 A7 1.57927 -0.00108 0.00000 -0.01100 -0.01078 1.56849 A8 2.05105 -0.00083 0.00000 -0.01972 -0.02065 2.03040 A9 2.09140 0.00001 0.00000 0.00285 0.00254 2.09394 A10 2.09649 -0.00019 0.00000 0.00475 0.00495 2.10144 A11 1.91399 0.00099 0.00000 -0.00182 -0.00255 1.91144 A12 1.72442 0.00042 0.00000 -0.01784 -0.01720 1.70722 A13 2.33916 0.00052 0.00000 0.00391 0.00333 2.34248 A14 2.01653 0.00016 0.00000 -0.00334 -0.00326 2.01327 A15 1.57947 -0.00056 0.00000 -0.03386 -0.03404 1.54543 A16 1.27906 -0.00019 0.00000 -0.00406 -0.00346 1.27560 A17 1.39005 -0.00028 0.00000 -0.03489 -0.03512 1.35493 A18 1.69341 -0.00037 0.00000 -0.00033 0.00025 1.69367 A19 1.57737 -0.00040 0.00000 0.02451 0.02514 1.60251 A20 2.05224 -0.00017 0.00000 0.01240 0.01110 2.06334 A21 1.32169 -0.00009 0.00000 0.02028 0.02062 1.34231 A22 2.40262 0.00022 0.00000 0.00461 0.00415 2.40677 A23 1.07641 0.00081 0.00000 -0.00324 -0.00346 1.07295 A24 0.76189 -0.00001 0.00000 -0.00028 -0.00131 0.76058 A25 0.79134 0.00018 0.00000 -0.00628 -0.00513 0.78622 A26 1.48343 0.00035 0.00000 0.00333 0.00338 1.48682 A27 2.06477 0.00033 0.00000 0.00058 0.00068 2.06544 A28 2.08843 -0.00022 0.00000 -0.00022 -0.00003 2.08840 A29 2.11683 -0.00016 0.00000 -0.00277 -0.00318 2.11366 A30 2.06804 0.00003 0.00000 -0.00528 -0.00517 2.06287 A31 2.11736 -0.00036 0.00000 0.00382 0.00347 2.12083 A32 2.08562 0.00026 0.00000 -0.00124 -0.00117 2.08444 A33 1.75518 -0.00154 0.00000 -0.04364 -0.04397 1.71121 A34 2.12450 -0.00056 0.00000 -0.02476 -0.02443 2.10007 A35 2.09844 -0.00019 0.00000 -0.00802 -0.00971 2.08872 A36 1.99748 0.00093 0.00000 0.01932 0.01960 2.01708 A37 1.74594 -0.00194 0.00000 -0.02443 -0.02466 1.72128 A38 1.76918 0.00158 0.00000 -0.00673 -0.00792 1.76127 A39 2.11595 0.00085 0.00000 0.00173 0.00157 2.11752 A40 2.09805 -0.00038 0.00000 -0.02129 -0.02167 2.07638 A41 2.00433 -0.00019 0.00000 0.00684 0.00664 2.01097 A42 1.38916 -0.00117 0.00000 -0.08020 -0.07933 1.30982 D1 -0.00813 -0.00016 0.00000 0.02304 0.02292 0.01479 D2 2.69918 -0.00019 0.00000 0.03336 0.03338 2.73256 D3 -1.79613 -0.00012 0.00000 0.06529 0.06588 -1.73025 D4 -1.32965 -0.00017 0.00000 0.03753 0.03649 -1.29317 D5 -1.84814 -0.00014 0.00000 0.07344 0.07427 -1.77387 D6 -2.71858 0.00027 0.00000 -0.00426 -0.00430 -2.72288 D7 -0.01127 0.00024 0.00000 0.00606 0.00615 -0.00511 D8 1.77661 0.00031 0.00000 0.03799 0.03866 1.81527 D9 2.24309 0.00026 0.00000 0.01023 0.00926 2.25235 D10 1.72460 0.00029 0.00000 0.04614 0.04704 1.77164 D11 1.77326 0.00009 0.00000 -0.00827 -0.00871 1.76455 D12 -1.80262 0.00006 0.00000 0.00205 0.00175 -1.80087 D13 -0.01474 0.00013 0.00000 0.03398 0.03425 0.01951 D14 0.45173 0.00008 0.00000 0.00622 0.00486 0.45659 D15 -0.06675 0.00010 0.00000 0.04213 0.04263 -0.02412 D16 0.90743 0.00042 0.00000 -0.01863 -0.01830 0.88913 D17 3.06873 -0.00014 0.00000 -0.05272 -0.05243 3.01630 D18 3.03415 0.00054 0.00000 -0.01564 -0.01585 3.01830 D19 -1.08774 -0.00003 0.00000 -0.04973 -0.04998 -1.13772 D20 -1.23092 0.00068 0.00000 -0.02467 -0.02430 -1.25522 D21 0.93037 0.00011 0.00000 -0.05876 -0.05842 0.87195 D22 -0.88190 -0.00047 0.00000 -0.04826 -0.04817 -0.93007 D23 -3.01286 -0.00048 0.00000 -0.03647 -0.03631 -3.04917 D24 1.25370 -0.00062 0.00000 -0.03305 -0.03245 1.22125 D25 -1.30738 -0.00065 0.00000 -0.01826 -0.01706 -1.32444 D26 -3.09105 0.00017 0.00000 0.00268 0.00278 -3.08827 D27 0.72638 0.00021 0.00000 0.00331 0.00284 0.72921 D28 1.67787 0.00048 0.00000 0.04181 0.04261 1.72048 D29 2.17898 -0.00013 0.00000 0.01354 0.01262 2.19160 D30 1.81516 0.00037 0.00000 0.03754 0.03793 1.85310 D31 -0.00070 0.00017 0.00000 -0.01825 -0.01838 -0.01908 D32 2.97300 -0.00029 0.00000 -0.03682 -0.03711 2.93589 D33 -2.96811 0.00054 0.00000 -0.00240 -0.00250 -2.97061 D34 0.00560 0.00008 0.00000 -0.02097 -0.02123 -0.01563 D35 -1.93543 -0.00007 0.00000 0.04815 0.04798 -1.88746 D36 2.74516 0.00031 0.00000 -0.04565 -0.04585 2.69932 D37 -0.00248 -0.00043 0.00000 -0.00943 -0.00945 -0.01193 D38 1.02965 -0.00038 0.00000 0.03216 0.03196 1.06160 D39 -0.57294 -0.00001 0.00000 -0.06163 -0.06187 -0.63481 D40 2.96260 -0.00075 0.00000 -0.02542 -0.02547 2.93713 D41 -1.03919 0.00108 0.00000 0.00371 0.00358 -1.03561 D42 0.58898 -0.00015 0.00000 0.07292 0.07316 0.66215 D43 -2.95121 0.00062 0.00000 0.03697 0.03717 -2.91404 D44 1.93285 0.00059 0.00000 -0.01543 -0.01574 1.91711 D45 -2.72216 -0.00064 0.00000 0.05379 0.05384 -2.66832 D46 0.02084 0.00013 0.00000 0.01783 0.01784 0.03868 D47 -1.30725 -0.00003 0.00000 -0.02458 -0.02403 -1.33128 D48 2.21294 -0.00070 0.00000 0.01557 0.01674 2.22968 Item Value Threshold Converged? Maximum Force 0.012096 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.142404 0.001800 NO RMS Displacement 0.034571 0.001200 NO Predicted change in Energy=-8.402071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520886 2.594702 0.561406 2 6 0 -0.005956 3.857661 0.595446 3 1 0 0.536340 2.020331 -0.377026 4 1 0 0.584688 1.991727 1.478930 5 1 0 -0.431304 4.300944 -0.318007 6 1 0 -0.375807 4.281325 1.540919 7 6 0 2.328157 4.810750 1.540431 8 1 0 2.375156 5.380606 2.482543 9 6 0 2.857683 3.516932 1.520204 10 1 0 3.316893 3.127700 2.443535 11 6 0 1.565640 5.285947 0.491760 12 1 0 1.808268 5.003420 -0.545344 13 1 0 1.003803 6.221072 0.608739 14 6 0 2.625307 2.656945 0.461797 15 1 0 2.597200 3.023585 -0.581877 16 1 0 2.870775 1.591524 0.577605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368864 0.000000 3 H 1.100361 2.148387 0.000000 4 H 1.099773 2.147351 1.856806 0.000000 5 H 2.142731 1.100826 2.478107 3.097371 0.000000 6 H 2.146673 1.100091 3.102035 2.483677 1.859858 7 C 3.022514 2.692482 3.830624 3.315170 3.365757 8 H 3.858801 3.398556 4.780149 3.962008 4.109132 9 C 2.688944 3.028481 3.350810 2.737600 3.848523 10 H 3.412353 3.871641 4.112579 3.112208 4.801209 11 C 2.887761 2.126186 3.532491 3.576123 2.369334 12 H 2.946891 2.430138 3.247298 3.829507 2.358143 13 H 3.658690 2.570117 4.340101 4.338231 2.570074 14 C 2.107696 2.895362 2.339377 2.375121 3.557204 15 H 2.408758 2.976272 2.301223 3.059715 3.297441 16 H 2.555114 3.662141 2.558277 2.489727 4.364265 6 7 8 9 10 6 H 0.000000 7 C 2.755306 0.000000 8 H 3.108515 1.102053 0.000000 9 C 3.322677 1.398131 2.152257 0.000000 10 H 3.972606 2.150780 2.442125 1.102233 0.000000 11 C 2.424710 1.380925 2.151160 2.420018 3.396225 12 H 3.105495 2.158208 3.103503 2.752709 3.837665 13 H 2.556345 2.147318 2.469440 3.402942 4.276192 14 C 3.579078 2.427060 3.400635 1.383402 2.151090 15 H 3.863540 2.787567 3.872405 2.174853 3.111578 16 H 4.324731 3.403657 4.269844 2.143795 2.457754 11 12 13 14 15 11 C 0.000000 12 H 1.101942 0.000000 13 H 1.097180 1.860578 0.000000 14 C 2.834685 2.681012 3.918401 0.000000 15 H 2.708338 2.131547 3.765688 1.106557 0.000000 16 H 3.919121 3.745793 4.991921 1.099449 1.862804 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 -1.442652 0.688604 -0.242747 2 6 0 -1.454848 -0.680103 -0.259530 3 1 0 -1.946070 1.242482 0.563841 4 1 0 -1.284497 1.256705 -1.171051 5 1 0 -1.983176 -1.235127 0.530809 6 1 0 -1.311232 -1.226618 -1.203403 7 6 0 1.237273 -0.708186 -0.293424 8 1 0 1.795010 -1.234621 -1.084826 9 6 0 1.245820 0.689919 -0.293154 10 1 0 1.825827 1.207289 -1.074714 11 6 0 0.379199 -1.416479 0.524490 12 1 0 0.142075 -1.046874 1.535153 13 1 0 0.251032 -2.495524 0.372702 14 6 0 0.386068 1.418159 0.509527 15 1 0 0.134574 1.084660 1.534221 16 1 0 0.271293 2.496140 0.326300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3583468 3.9002715 2.4762926 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3620521151 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112519078144 A.U. after 16 cycles Convg = 0.2982D-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 0.006827863 -0.014561781 -0.001340264 2 6 -0.004955165 0.013990570 -0.002385446 3 1 -0.002571087 -0.000757090 -0.000549943 4 1 -0.001448197 -0.000507852 0.000552152 5 1 -0.001075845 0.000184401 0.000188741 6 1 0.000352832 0.000341639 -0.000283994 7 6 0.001241301 -0.001360699 0.000902387 8 1 0.000331744 -0.000061051 -0.000069286 9 6 0.000357479 0.000629964 -0.000134516 10 1 -0.000486705 -0.000118747 0.000113260 11 6 0.002472321 0.000429000 0.000743845 12 1 -0.003334479 -0.000830370 0.000696978 13 1 -0.000595906 0.001036057 -0.001017274 14 6 0.004466583 0.003123841 -0.000143015 15 1 -0.002115174 -0.001402288 0.004363150 16 1 0.000532434 -0.000135592 -0.001636775 ------------------------------------------------------------------- Cartesian Forces: Max 0.014561781 RMS 0.003485276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013922829 RMS 0.001656385 Search for a saddle point. Step number 12 out of a maximum of 100 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 --- -0.06419 -0.00456 0.00650 0.00761 0.00970 Eigenvalues --- 0.01006 0.01134 0.01378 0.01451 0.01734 Eigenvalues --- 0.01828 0.01968 0.02518 0.02723 0.02905 Eigenvalues --- 0.03139 0.03504 0.03937 0.04706 0.05139 Eigenvalues --- 0.05703 0.06069 0.06651 0.08240 0.09346 Eigenvalues --- 0.09873 0.13201 0.14437 0.26451 0.29911 Eigenvalues --- 0.30769 0.30867 0.31149 0.32865 0.33682 Eigenvalues --- 0.35972 0.40225 0.40523 0.41158 0.42062 Eigenvalues --- 0.59487 0.72210 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R10 R1 1 0.54453 0.43589 0.20109 0.19322 -0.17667 D36 D39 A42 D26 D48 1 0.16528 0.16433 0.16362 -0.15258 -0.14644 RFO step: Lambda0=9.181460407D-06 Lambda=-4.67288231D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.06619530 RMS(Int)= 0.00481268 Iteration 2 RMS(Cart)= 0.00411766 RMS(Int)= 0.00197713 Iteration 3 RMS(Cart)= 0.00002197 RMS(Int)= 0.00197704 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00197704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58678 0.01392 0.00000 0.06866 0.06938 2.65616 R2 2.07938 0.00083 0.00000 0.00205 0.00205 2.08143 R3 2.07827 0.00066 0.00000 -0.00031 -0.00031 2.07796 R4 3.98297 0.00296 0.00000 0.08135 0.08302 4.06599 R5 4.55189 -0.00144 0.00000 -0.01101 -0.01019 4.54170 R6 2.08026 0.00033 0.00000 -0.00134 -0.00134 2.07892 R7 2.07887 -0.00023 0.00000 -0.00478 -0.00478 2.07409 R8 4.01791 0.00138 0.00000 -0.05256 -0.05434 3.96356 R9 4.59230 -0.00228 0.00000 0.04548 0.04407 4.63636 R10 4.85682 -0.00011 0.00000 -0.11104 -0.10975 4.74706 R11 5.62434 0.00123 0.00000 0.07772 0.07472 5.69906 R12 2.08258 -0.00008 0.00000 -0.00106 -0.00106 2.08151 R13 2.64209 -0.00021 0.00000 -0.00148 -0.00113 2.64095 R14 2.60957 0.00194 0.00000 0.00962 0.01015 2.61972 R15 2.08292 -0.00007 0.00000 -0.00114 -0.00114 2.08178 R16 2.61425 0.00012 0.00000 0.00076 0.00059 2.61484 R17 2.08237 -0.00031 0.00000 0.00431 0.00675 2.08911 R18 2.07337 0.00125 0.00000 0.00522 0.00592 2.07929 R19 2.09109 -0.00302 0.00000 -0.02871 -0.02691 2.06418 R20 2.07766 0.00008 0.00000 0.00039 0.00039 2.07805 A1 2.10390 -0.00064 0.00000 -0.03074 -0.03015 2.07375 A2 2.10300 0.00039 0.00000 -0.01039 -0.01050 2.09251 A3 1.93714 -0.00337 0.00000 -0.04117 -0.04491 1.89223 A4 2.00922 0.00016 0.00000 0.02380 0.02236 2.03157 A5 1.53187 0.00237 0.00000 0.08975 0.08967 1.62154 A6 1.24089 0.00247 0.00000 0.03303 0.03765 1.27854 A7 1.56849 0.00153 0.00000 0.00626 0.00877 1.57726 A8 2.03040 0.00097 0.00000 -0.01364 -0.01441 2.01599 A9 2.09394 0.00011 0.00000 -0.00125 -0.00126 2.09268 A10 2.10144 0.00028 0.00000 -0.00544 -0.00564 2.09580 A11 1.91144 -0.00051 0.00000 0.00854 0.00454 1.91597 A12 1.70722 0.00012 0.00000 -0.03742 -0.03847 1.66875 A13 2.34248 -0.00009 0.00000 0.02943 0.02009 2.36257 A14 2.01327 -0.00042 0.00000 0.00001 0.00036 2.01364 A15 1.54543 0.00064 0.00000 -0.02904 -0.02730 1.51813 A16 1.27560 -0.00007 0.00000 0.01687 0.01864 1.29424 A17 1.35493 0.00011 0.00000 -0.08224 -0.08006 1.27487 A18 1.69367 0.00097 0.00000 0.08907 0.08968 1.78335 A19 1.60251 -0.00011 0.00000 0.03631 0.03803 1.64055 A20 2.06334 -0.00009 0.00000 0.04180 0.04077 2.10411 A21 1.34231 -0.00019 0.00000 0.06879 0.07231 1.41463 A22 2.40677 -0.00081 0.00000 -0.07404 -0.07600 2.33077 A23 1.07295 -0.00076 0.00000 -0.02033 -0.01725 1.05570 A24 0.76058 -0.00006 0.00000 0.00301 0.00311 0.76368 A25 0.78622 0.00013 0.00000 -0.01079 -0.00652 0.77969 A26 1.48682 -0.00036 0.00000 -0.00652 -0.00303 1.48379 A27 2.06544 -0.00009 0.00000 0.00140 0.00035 2.06579 A28 2.08840 0.00024 0.00000 0.00230 0.00152 2.08992 A29 2.11366 -0.00004 0.00000 -0.00526 -0.00374 2.10992 A30 2.06287 0.00012 0.00000 0.00503 0.00432 2.06719 A31 2.12083 0.00006 0.00000 -0.01196 -0.01119 2.10964 A32 2.08444 -0.00009 0.00000 0.00594 0.00564 2.09008 A33 1.71121 0.00188 0.00000 0.00491 0.00178 1.71299 A34 2.10007 0.00112 0.00000 0.00848 0.01054 2.11061 A35 2.08872 0.00093 0.00000 0.01167 0.00918 2.09790 A36 2.01708 -0.00161 0.00000 -0.02647 -0.02552 1.99156 A37 1.72128 0.00270 0.00000 0.05091 0.04868 1.76996 A38 1.76127 -0.00128 0.00000 0.01101 0.01223 1.77350 A39 2.11752 -0.00043 0.00000 0.00083 0.00222 2.11974 A40 2.07638 0.00052 0.00000 0.01792 0.01665 2.09303 A41 2.01097 -0.00018 0.00000 -0.03053 -0.03084 1.98013 A42 1.30982 0.00296 0.00000 -0.00862 -0.01137 1.29845 D1 0.01479 0.00009 0.00000 0.06222 0.06224 0.07703 D2 2.73256 -0.00007 0.00000 0.04415 0.04508 2.77764 D3 -1.73025 -0.00043 0.00000 0.09336 0.09376 -1.63649 D4 -1.29317 0.00010 0.00000 0.06370 0.06240 -1.23077 D5 -1.77387 -0.00015 0.00000 0.17243 0.17630 -1.59758 D6 -2.72288 0.00032 0.00000 0.10675 0.10564 -2.61724 D7 -0.00511 0.00016 0.00000 0.08868 0.08848 0.08336 D8 1.81527 -0.00019 0.00000 0.13789 0.13716 1.95242 D9 2.25235 0.00034 0.00000 0.10823 0.10580 2.35815 D10 1.77164 0.00009 0.00000 0.21696 0.21970 1.99134 D11 1.76455 0.00050 0.00000 0.13275 0.12998 1.89453 D12 -1.80087 0.00034 0.00000 0.11468 0.11282 -1.68805 D13 0.01951 -0.00001 0.00000 0.16389 0.16150 0.18101 D14 0.45659 0.00052 0.00000 0.13423 0.13014 0.58673 D15 -0.02412 0.00027 0.00000 0.24296 0.24404 0.21992 D16 0.88913 -0.00014 0.00000 -0.13819 -0.13741 0.75172 D17 3.01630 0.00090 0.00000 -0.09952 -0.09820 2.91810 D18 3.01830 -0.00048 0.00000 -0.14121 -0.14235 2.87595 D19 -1.13772 0.00056 0.00000 -0.10254 -0.10314 -1.24086 D20 -1.25522 -0.00044 0.00000 -0.11953 -0.11943 -1.37465 D21 0.87195 0.00060 0.00000 -0.08086 -0.08022 0.79173 D22 -0.93007 0.00068 0.00000 -0.13753 -0.13810 -1.06817 D23 -3.04917 0.00039 0.00000 -0.12616 -0.12677 3.10725 D24 1.22125 0.00079 0.00000 -0.12503 -0.12538 1.09587 D25 -1.32444 0.00124 0.00000 -0.00599 -0.00462 -1.32906 D26 -3.08827 -0.00075 0.00000 -0.06449 -0.06624 3.12868 D27 0.72921 -0.00043 0.00000 -0.11899 -0.11528 0.61393 D28 1.72048 -0.00081 0.00000 0.02225 0.02251 1.74299 D29 2.19160 0.00049 0.00000 0.02918 0.02942 2.22102 D30 1.85310 -0.00070 0.00000 0.03014 0.02872 1.88182 D31 -0.01908 0.00004 0.00000 0.00118 0.00127 -0.01782 D32 2.93589 0.00059 0.00000 -0.00425 -0.00550 2.93040 D33 -2.97061 -0.00064 0.00000 0.01024 0.01196 -2.95865 D34 -0.01563 -0.00009 0.00000 0.00481 0.00519 -0.01044 D35 -1.88746 -0.00023 0.00000 0.03947 0.03902 -1.84844 D36 2.69932 0.00056 0.00000 -0.02376 -0.02334 2.67598 D37 -0.01193 -0.00020 0.00000 -0.00070 -0.00196 -0.01389 D38 1.06160 0.00042 0.00000 0.03018 0.02805 1.08965 D39 -0.63481 0.00121 0.00000 -0.03305 -0.03431 -0.66912 D40 2.93713 0.00045 0.00000 -0.00999 -0.01294 2.92420 D41 -1.03561 -0.00094 0.00000 0.02808 0.03157 -1.00404 D42 0.66215 -0.00103 0.00000 0.01525 0.01647 0.67861 D43 -2.91404 -0.00128 0.00000 -0.02306 -0.02170 -2.93574 D44 1.91711 -0.00036 0.00000 0.02246 0.02455 1.94166 D45 -2.66832 -0.00045 0.00000 0.00963 0.00945 -2.65887 D46 0.03868 -0.00070 0.00000 -0.02868 -0.02872 0.00996 D47 -1.33128 0.00036 0.00000 -0.00026 0.00009 -1.33118 D48 2.22968 0.00044 0.00000 0.02570 0.02544 2.25512 Item Value Threshold Converged? Maximum Force 0.013923 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.231909 0.001800 NO RMS Displacement 0.067744 0.001200 NO Predicted change in Energy=-2.413333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497855 2.568102 0.497149 2 6 0 0.000125 3.873905 0.648138 3 1 0 0.468369 2.100646 -0.499747 4 1 0 0.511343 1.883846 1.357816 5 1 0 -0.474978 4.381706 -0.204312 6 1 0 -0.301514 4.236481 1.639192 7 6 0 2.337175 4.829036 1.526235 8 1 0 2.371716 5.428731 2.449518 9 6 0 2.878218 3.540717 1.550787 10 1 0 3.333599 3.180667 2.487047 11 6 0 1.565576 5.256647 0.456844 12 1 0 1.820935 4.968145 -0.579357 13 1 0 0.979117 6.184482 0.533484 14 6 0 2.647708 2.653919 0.513906 15 1 0 2.631766 2.985507 -0.526744 16 1 0 2.910721 1.592631 0.631104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405580 0.000000 3 H 1.101447 2.163641 0.000000 4 H 1.099607 2.173780 1.870666 0.000000 5 H 2.174307 1.100116 2.486045 3.106827 0.000000 6 H 2.174108 1.097559 3.119227 2.504955 1.857333 7 C 3.090944 2.673038 3.878292 3.469318 3.332131 8 H 3.937804 3.359597 4.837049 4.149579 4.030228 9 C 2.778896 3.034668 3.476474 2.895610 3.877056 10 H 3.518007 3.869653 4.277490 3.304850 4.815721 11 C 2.893083 2.097428 3.475525 3.646772 2.316573 12 H 2.944421 2.453458 3.171486 3.870474 2.399122 13 H 3.648444 2.512038 4.243365 4.403840 2.430789 14 C 2.151630 2.918232 2.466398 2.422654 3.640364 15 H 2.403364 3.015814 2.337518 3.043258 3.421285 16 H 2.606033 3.698117 2.738976 2.523873 4.465402 6 7 8 9 10 6 H 0.000000 7 C 2.706762 0.000000 8 H 3.037145 1.101490 0.000000 9 C 3.256164 1.397532 2.151478 0.000000 10 H 3.879130 2.152473 2.445490 1.101631 0.000000 11 C 2.434073 1.386295 2.156438 2.421602 3.399607 12 H 3.156278 2.172412 3.112810 2.773610 3.858246 13 H 2.580178 2.160350 2.486298 3.410423 4.287529 14 C 3.531102 2.419168 3.394459 1.383716 2.154344 15 H 3.854912 2.774907 3.859418 2.164517 3.100580 16 H 4.280729 3.406542 4.279348 2.154510 2.478952 11 12 13 14 15 11 C 0.000000 12 H 1.105512 0.000000 13 H 1.100311 1.851095 0.000000 14 C 2.819301 2.689687 3.905055 0.000000 15 H 2.694863 2.142678 3.753502 1.092317 0.000000 16 H 3.907019 3.747925 4.982542 1.099656 1.832630 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 -1.478784 0.743478 -0.192507 2 6 0 -1.446913 -0.656838 -0.309795 3 1 0 -1.994813 1.192334 0.670875 4 1 0 -1.393860 1.370784 -1.091624 5 1 0 -1.993617 -1.280316 0.413147 6 1 0 -1.259145 -1.123019 -1.285527 7 6 0 1.224126 -0.753720 -0.273823 8 1 0 1.762095 -1.323112 -1.048202 9 6 0 1.295940 0.641603 -0.305602 10 1 0 1.901308 1.117999 -1.093109 11 6 0 0.315791 -1.401048 0.549408 12 1 0 0.095593 -1.019460 1.563341 13 1 0 0.122338 -2.476723 0.422192 14 6 0 0.453775 1.413886 0.474786 15 1 0 0.191902 1.119919 1.493689 16 1 0 0.384576 2.497423 0.300419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3631236 3.8171483 2.4427450 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9130672709 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113654112596 A.U. after 14 cycles Convg = 0.4436D-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 -0.000165544 0.021695896 0.002687628 2 6 0.012656468 -0.015357031 -0.007182852 3 1 0.001140017 0.000029446 0.002604947 4 1 0.000892173 0.001135822 -0.001392594 5 1 -0.001960103 -0.002123122 -0.000411677 6 1 -0.000133742 -0.000875119 0.000688515 7 6 0.001129322 -0.004009710 0.000254304 8 1 0.000476789 0.000548279 -0.000307647 9 6 -0.004214788 0.003442144 0.000669369 10 1 0.000020374 -0.000078358 -0.000074160 11 6 -0.002724859 -0.001054315 0.000019209 12 1 -0.002892895 -0.002059440 0.003629741 13 1 0.002032442 0.000854635 0.000512891 14 6 -0.002698455 -0.005089432 0.001876010 15 1 -0.002773934 0.003115031 -0.004879638 16 1 -0.000783265 -0.000174727 0.001305954 ------------------------------------------------------------------- Cartesian Forces: Max 0.021695896 RMS 0.004820293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019146020 RMS 0.002338768 Search for a saddle point. Step number 13 out of a maximum of 100 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 --- -0.06435 -0.00411 0.00732 0.00773 0.00995 Eigenvalues --- 0.01077 0.01330 0.01398 0.01502 0.01737 Eigenvalues --- 0.01874 0.01975 0.02511 0.02735 0.02987 Eigenvalues --- 0.03143 0.03589 0.03971 0.04712 0.05150 Eigenvalues --- 0.05795 0.06104 0.06682 0.08301 0.09331 Eigenvalues --- 0.09847 0.13234 0.14477 0.26518 0.30126 Eigenvalues --- 0.30760 0.30867 0.31269 0.32835 0.33699 Eigenvalues --- 0.36072 0.40269 0.40532 0.41172 0.42787 Eigenvalues --- 0.59542 0.72214 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R10 R1 1 0.53717 0.43845 0.20265 0.19894 -0.17762 D39 D36 A42 D26 D48 1 0.16649 0.16629 0.16574 -0.15290 -0.14737 RFO step: Lambda0=9.315121521D-05 Lambda=-6.09151245D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04580102 RMS(Int)= 0.00176511 Iteration 2 RMS(Cart)= 0.00158543 RMS(Int)= 0.00069190 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00069190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65616 -0.01915 0.00000 -0.05424 -0.05340 2.60276 R2 2.08143 -0.00240 0.00000 -0.00295 -0.00295 2.07848 R3 2.07796 -0.00179 0.00000 -0.00163 -0.00163 2.07633 R4 4.06599 -0.00528 0.00000 -0.03113 -0.03047 4.03552 R5 4.54170 -0.00033 0.00000 -0.06535 -0.06410 4.47760 R6 2.07892 0.00019 0.00000 0.00391 0.00391 2.08283 R7 2.07409 0.00037 0.00000 0.00620 0.00620 2.08028 R8 3.96356 -0.00236 0.00000 -0.01096 -0.01076 3.95281 R9 4.63636 -0.00377 0.00000 -0.18898 -0.18944 4.44693 R10 4.74706 0.00148 0.00000 0.08737 0.08640 4.83346 R11 5.69906 -0.00362 0.00000 0.03787 0.03589 5.73495 R12 2.08151 0.00006 0.00000 0.00019 0.00019 2.08171 R13 2.64095 -0.00410 0.00000 0.01043 0.01087 2.65182 R14 2.61972 -0.00044 0.00000 -0.00718 -0.00712 2.61260 R15 2.08178 -0.00003 0.00000 0.00100 0.00100 2.08278 R16 2.61484 0.00005 0.00000 0.00252 0.00292 2.61776 R17 2.08911 -0.00134 0.00000 -0.01381 -0.01280 2.07632 R18 2.07929 -0.00081 0.00000 0.00234 0.00373 2.08302 R19 2.06418 0.00548 0.00000 0.01463 0.01441 2.07859 R20 2.07805 0.00012 0.00000 -0.00118 -0.00118 2.07687 A1 2.07375 0.00055 0.00000 0.02113 0.02155 2.09530 A2 2.09251 -0.00063 0.00000 0.01645 0.01629 2.10880 A3 1.89223 0.00520 0.00000 0.04745 0.04669 1.93892 A4 2.03157 -0.00024 0.00000 -0.03101 -0.03164 1.99993 A5 1.62154 -0.00248 0.00000 -0.01767 -0.01820 1.60335 A6 1.27854 -0.00300 0.00000 -0.03302 -0.03408 1.24447 A7 1.57726 -0.00231 0.00000 -0.05333 -0.05315 1.52411 A8 2.01599 -0.00089 0.00000 -0.05354 -0.05447 1.96152 A9 2.09268 0.00007 0.00000 0.00916 0.01013 2.10281 A10 2.09580 -0.00090 0.00000 -0.01046 -0.01100 2.08480 A11 1.91597 -0.00033 0.00000 -0.02833 -0.02901 1.88697 A12 1.66875 -0.00042 0.00000 -0.05358 -0.05331 1.61543 A13 2.36257 -0.00082 0.00000 -0.04312 -0.04502 2.31755 A14 2.01364 0.00060 0.00000 -0.00936 -0.00999 2.00365 A15 1.51813 0.00090 0.00000 0.03646 0.03588 1.55400 A16 1.29424 0.00098 0.00000 0.04868 0.04898 1.34322 A17 1.27487 0.00113 0.00000 0.00792 0.00908 1.28394 A18 1.78335 -0.00058 0.00000 0.07622 0.07544 1.85879 A19 1.64055 0.00019 0.00000 0.01920 0.02021 1.66075 A20 2.10411 0.00035 0.00000 0.04285 0.04206 2.14617 A21 1.41463 0.00062 0.00000 0.05343 0.05488 1.46951 A22 2.33077 0.00088 0.00000 -0.03326 -0.03357 2.29720 A23 1.05570 0.00052 0.00000 0.00248 0.00287 1.05857 A24 0.76368 -0.00016 0.00000 0.00124 -0.00041 0.76328 A25 0.77969 -0.00033 0.00000 -0.00544 -0.00396 0.77573 A26 1.48379 -0.00012 0.00000 -0.01186 -0.01179 1.47200 A27 2.06579 0.00035 0.00000 0.00591 0.00615 2.07194 A28 2.08992 -0.00040 0.00000 -0.00103 -0.00080 2.08911 A29 2.10992 0.00000 0.00000 -0.00142 -0.00205 2.10787 A30 2.06719 -0.00032 0.00000 -0.00748 -0.00736 2.05983 A31 2.10964 0.00047 0.00000 0.01481 0.01454 2.12417 A32 2.09008 -0.00013 0.00000 -0.00490 -0.00482 2.08526 A33 1.71299 -0.00147 0.00000 0.00662 0.00594 1.71893 A34 2.11061 -0.00011 0.00000 0.01835 0.01736 2.12797 A35 2.09790 -0.00034 0.00000 0.00910 0.00944 2.10734 A36 1.99156 0.00035 0.00000 -0.01348 -0.01362 1.97794 A37 1.76996 -0.00378 0.00000 -0.01380 -0.01485 1.75511 A38 1.77350 0.00199 0.00000 0.00378 0.00404 1.77754 A39 2.11974 0.00018 0.00000 -0.01064 -0.01033 2.10941 A40 2.09303 -0.00021 0.00000 -0.00075 -0.00054 2.09248 A41 1.98013 0.00052 0.00000 0.02704 0.02589 2.00602 A42 1.29845 -0.00285 0.00000 -0.00730 -0.00775 1.29070 D1 0.07703 0.00007 0.00000 0.07714 0.07669 0.15372 D2 2.77764 -0.00036 0.00000 0.04738 0.04712 2.82475 D3 -1.63649 -0.00086 0.00000 0.04589 0.04649 -1.59000 D4 -1.23077 -0.00082 0.00000 0.05191 0.05169 -1.17907 D5 -1.59758 -0.00123 0.00000 0.08424 0.08289 -1.51468 D6 -2.61724 0.00091 0.00000 0.06872 0.06873 -2.54851 D7 0.08336 0.00047 0.00000 0.03897 0.03916 0.12252 D8 1.95242 -0.00002 0.00000 0.03747 0.03853 1.99095 D9 2.35815 0.00002 0.00000 0.04349 0.04374 2.40188 D10 1.99134 -0.00040 0.00000 0.07582 0.07494 2.06627 D11 1.89453 0.00066 0.00000 0.09633 0.09658 1.99111 D12 -1.68805 0.00023 0.00000 0.06657 0.06701 -1.62104 D13 0.18101 -0.00027 0.00000 0.06508 0.06638 0.24739 D14 0.58673 -0.00023 0.00000 0.07110 0.07159 0.65832 D15 0.21992 -0.00065 0.00000 0.10343 0.10279 0.32271 D16 0.75172 0.00009 0.00000 -0.07300 -0.07409 0.67763 D17 2.91810 -0.00084 0.00000 -0.07768 -0.07883 2.83927 D18 2.87595 0.00102 0.00000 -0.04492 -0.04564 2.83030 D19 -1.24086 0.00010 0.00000 -0.04960 -0.05039 -1.29125 D20 -1.37465 0.00056 0.00000 -0.07975 -0.07924 -1.45389 D21 0.79173 -0.00036 0.00000 -0.08443 -0.08398 0.70775 D22 -1.06817 0.00037 0.00000 -0.04045 -0.03998 -1.10815 D23 3.10725 -0.00001 0.00000 -0.06007 -0.05961 3.04764 D24 1.09587 -0.00065 0.00000 -0.05211 -0.05215 1.04371 D25 -1.32906 -0.00134 0.00000 0.00652 0.00627 -1.32279 D26 3.12868 0.00187 0.00000 0.01010 0.01023 3.13891 D27 0.61393 0.00020 0.00000 -0.05989 -0.05876 0.55517 D28 1.74299 0.00027 0.00000 0.01273 0.01288 1.75587 D29 2.22102 -0.00037 0.00000 0.04011 0.03905 2.26006 D30 1.88182 0.00063 0.00000 0.01748 0.01825 1.90007 D31 -0.01782 0.00075 0.00000 0.05222 0.05221 0.03439 D32 2.93040 0.00079 0.00000 0.06595 0.06602 2.99642 D33 -2.95865 0.00108 0.00000 0.03280 0.03262 -2.92603 D34 -0.01044 0.00111 0.00000 0.04653 0.04643 0.03599 D35 -1.84844 -0.00107 0.00000 -0.04934 -0.04944 -1.89787 D36 2.67598 0.00054 0.00000 0.05710 0.05714 2.73312 D37 -0.01389 0.00071 0.00000 0.02459 0.02475 0.01086 D38 1.08965 -0.00131 0.00000 -0.02886 -0.02886 1.06079 D39 -0.66912 0.00030 0.00000 0.07757 0.07771 -0.59141 D40 2.92420 0.00047 0.00000 0.04506 0.04532 2.96952 D41 -1.00404 0.00089 0.00000 0.01387 0.01336 -0.99068 D42 0.67861 -0.00021 0.00000 -0.02658 -0.02638 0.65224 D43 -2.93574 0.00115 0.00000 0.01906 0.01883 -2.91691 D44 1.94166 0.00091 0.00000 0.02753 0.02714 1.96880 D45 -2.65887 -0.00020 0.00000 -0.01291 -0.01260 -2.67147 D46 0.00996 0.00117 0.00000 0.03273 0.03260 0.04256 D47 -1.33118 -0.00001 0.00000 0.01743 0.01717 -1.31402 D48 2.25512 -0.00112 0.00000 -0.01930 -0.01989 2.23522 Item Value Threshold Converged? Maximum Force 0.019146 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.170501 0.001800 NO RMS Displacement 0.045789 0.001200 NO Predicted change in Energy=-3.015060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518140 2.610812 0.459248 2 6 0 0.001287 3.871420 0.661115 3 1 0 0.521977 2.172089 -0.549342 4 1 0 0.549322 1.877512 1.276892 5 1 0 -0.539725 4.389904 -0.147150 6 1 0 -0.277154 4.185659 1.678745 7 6 0 2.339421 4.838674 1.520131 8 1 0 2.414686 5.468951 2.420459 9 6 0 2.860769 3.536545 1.563217 10 1 0 3.297179 3.184691 2.512168 11 6 0 1.558449 5.253103 0.457252 12 1 0 1.730710 4.891715 -0.565955 13 1 0 1.017580 6.212788 0.495956 14 6 0 2.652245 2.634367 0.532909 15 1 0 2.648226 2.966488 -0.515685 16 1 0 2.884620 1.570453 0.681102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377323 0.000000 3 H 1.099885 2.150360 0.000000 4 H 1.098746 2.157590 1.850042 0.000000 5 H 2.156841 1.102185 2.491520 3.086428 0.000000 6 H 2.144715 1.100838 3.107643 2.484369 1.855951 7 C 3.066904 2.672145 3.833600 3.468731 3.357187 8 H 3.951227 3.387018 4.824040 4.205444 4.060235 9 C 2.750207 3.017046 3.434325 2.859572 3.900889 10 H 3.502410 3.841991 4.254404 3.284104 4.821446 11 C 2.839709 2.091736 3.402962 3.617286 2.347924 12 H 2.779188 2.353212 2.976184 3.725209 2.362644 13 H 3.636621 2.557758 4.203036 4.429869 2.482275 14 C 2.135506 2.928193 2.433723 2.355551 3.705815 15 H 2.369445 3.034806 2.270052 2.967255 3.510693 16 H 2.594571 3.688965 2.730942 2.429582 4.512367 6 7 8 9 10 6 H 0.000000 7 C 2.701490 0.000000 8 H 3.072943 1.101593 0.000000 9 C 3.206439 1.403282 2.160566 0.000000 10 H 3.804259 2.153392 2.450520 1.102162 0.000000 11 C 2.449677 1.382527 2.152653 2.421935 3.394729 12 H 3.093333 2.173728 3.117642 2.765301 3.852608 13 H 2.680406 2.164344 2.491769 3.420331 4.293140 14 C 3.507253 2.435454 3.413817 1.385259 2.153198 15 H 3.854835 2.782982 3.864946 2.166097 3.104295 16 H 4.222726 3.417964 4.294705 2.155044 2.475636 11 12 13 14 15 11 C 0.000000 12 H 1.098739 0.000000 13 H 1.102285 1.838870 0.000000 14 C 2.838995 2.674388 3.934284 0.000000 15 H 2.713453 2.133275 3.771059 1.099941 0.000000 16 H 3.920555 3.730609 5.007134 1.099033 1.853941 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 -1.404363 0.815386 -0.167884 2 6 0 -1.481672 -0.548834 -0.340935 3 1 0 -1.865862 1.285942 0.712651 4 1 0 -1.273840 1.485615 -1.028698 5 1 0 -2.122752 -1.160169 0.314883 6 1 0 -1.295981 -0.979465 -1.336888 7 6 0 1.172200 -0.846241 -0.246757 8 1 0 1.715277 -1.472053 -0.972658 9 6 0 1.329156 0.546920 -0.307297 10 1 0 1.967356 0.961909 -1.104321 11 6 0 0.199068 -1.414270 0.554327 12 1 0 -0.096208 -0.968696 1.514277 13 1 0 -0.033084 -2.489426 0.482366 14 6 0 0.551711 1.401074 0.457518 15 1 0 0.263402 1.133843 1.484814 16 1 0 0.545092 2.478294 0.239744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743705 3.8666779 2.4556704 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2028160630 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112849524794 A.U. after 14 cycles Convg = 0.6088D-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 0.003988648 -0.008568927 -0.000661530 2 6 -0.003401629 0.006920003 0.000214353 3 1 -0.000552176 0.000065509 -0.000470184 4 1 -0.000258119 0.000310821 0.001590107 5 1 0.000917511 -0.000475676 -0.000076947 6 1 0.000009225 0.000604408 -0.000390722 7 6 0.003197899 -0.007463425 -0.001090312 8 1 0.000222579 -0.000570688 -0.000154342 9 6 -0.003430959 0.003638807 -0.001212712 10 1 -0.000131857 0.000049420 -0.000185278 11 6 -0.003345619 0.002448173 0.000186243 12 1 0.002040369 -0.001248748 -0.001312322 13 1 0.001435628 -0.001340549 0.001995807 14 6 -0.000053661 0.005137354 0.002143830 15 1 -0.000740796 0.000104910 -0.000369592 16 1 0.000102956 0.000388607 -0.000206399 ------------------------------------------------------------------- Cartesian Forces: Max 0.008568927 RMS 0.002551734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007004993 RMS 0.001169156 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06410 -0.00059 0.00729 0.00775 0.00988 Eigenvalues --- 0.01102 0.01369 0.01426 0.01621 0.01798 Eigenvalues --- 0.01946 0.02011 0.02595 0.02776 0.03022 Eigenvalues --- 0.03144 0.03633 0.04002 0.04715 0.05147 Eigenvalues --- 0.05907 0.06108 0.06653 0.08260 0.09359 Eigenvalues --- 0.09899 0.13216 0.14579 0.26607 0.30445 Eigenvalues --- 0.30775 0.30865 0.31730 0.32817 0.33734 Eigenvalues --- 0.36088 0.40292 0.40547 0.41176 0.43415 Eigenvalues --- 0.59533 0.72165 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R10 R1 1 0.54153 0.43951 0.20048 0.18954 -0.17202 A42 D36 D39 D26 D6 1 0.16692 0.15867 0.15670 -0.15641 -0.14870 RFO step: Lambda0=1.820556325D-04 Lambda=-2.00031395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.07373379 RMS(Int)= 0.00599483 Iteration 2 RMS(Cart)= 0.00595707 RMS(Int)= 0.00215200 Iteration 3 RMS(Cart)= 0.00003429 RMS(Int)= 0.00215169 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00215169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60276 0.00621 0.00000 -0.00184 -0.00135 2.60141 R2 2.07848 0.00040 0.00000 0.00038 0.00038 2.07886 R3 2.07633 0.00097 0.00000 0.00095 0.00095 2.07728 R4 4.03552 -0.00105 0.00000 -0.02899 -0.02764 4.00788 R5 4.47760 -0.00026 0.00000 0.00303 0.00523 4.48283 R6 2.08283 -0.00062 0.00000 -0.00148 -0.00148 2.08135 R7 2.08028 -0.00019 0.00000 -0.00072 -0.00072 2.07956 R8 3.95281 -0.00107 0.00000 0.02229 0.02013 3.97294 R9 4.44693 0.00126 0.00000 0.02789 0.02746 4.47439 R10 4.83346 -0.00069 0.00000 -0.00617 -0.00557 4.82789 R11 5.73495 -0.00036 0.00000 -0.14078 -0.14563 5.58932 R12 2.08171 -0.00044 0.00000 0.00033 0.00033 2.08203 R13 2.65182 -0.00700 0.00000 -0.00506 -0.00307 2.64875 R14 2.61260 0.00028 0.00000 -0.00395 -0.00286 2.60974 R15 2.08278 -0.00023 0.00000 -0.00057 -0.00057 2.08222 R16 2.61776 -0.00334 0.00000 -0.00139 -0.00042 2.61734 R17 2.07632 0.00104 0.00000 -0.00012 0.00100 2.07731 R18 2.08302 -0.00100 0.00000 -0.00586 -0.00442 2.07860 R19 2.07859 0.00025 0.00000 0.00379 0.00485 2.08344 R20 2.07687 -0.00038 0.00000 -0.00053 -0.00053 2.07635 A1 2.09530 0.00005 0.00000 0.00117 0.00306 2.09836 A2 2.10880 -0.00031 0.00000 -0.00813 -0.00955 2.09925 A3 1.93892 -0.00247 0.00000 0.00381 -0.00254 1.93637 A4 1.99993 0.00043 0.00000 0.00324 0.00328 2.00320 A5 1.60335 0.00105 0.00000 -0.02839 -0.02728 1.57607 A6 1.24447 0.00083 0.00000 0.02367 0.02811 1.27257 A7 1.52411 0.00129 0.00000 0.03439 0.03873 1.56284 A8 1.96152 0.00137 0.00000 0.06825 0.06641 2.02793 A9 2.10281 -0.00007 0.00000 -0.00362 -0.00334 2.09946 A10 2.08480 0.00013 0.00000 0.00566 0.00570 2.09050 A11 1.88697 -0.00036 0.00000 0.02546 0.02068 1.90764 A12 1.61543 -0.00052 0.00000 0.07737 0.07442 1.68985 A13 2.31755 -0.00045 0.00000 0.03667 0.02607 2.34362 A14 2.00365 0.00005 0.00000 0.00557 0.00561 2.00926 A15 1.55400 -0.00001 0.00000 0.00786 0.00838 1.56238 A16 1.34322 0.00001 0.00000 -0.04863 -0.04626 1.29697 A17 1.28394 0.00071 0.00000 0.05633 0.05878 1.34273 A18 1.85879 -0.00038 0.00000 -0.11607 -0.11632 1.74247 A19 1.66075 0.00013 0.00000 -0.05173 -0.04824 1.61251 A20 2.14617 0.00025 0.00000 -0.05755 -0.05801 2.08816 A21 1.46951 -0.00045 0.00000 -0.10134 -0.09651 1.37300 A22 2.29720 -0.00018 0.00000 0.08409 0.08210 2.37929 A23 1.05857 -0.00104 0.00000 0.00770 0.01100 1.06957 A24 0.76328 0.00044 0.00000 0.00080 0.00086 0.76414 A25 0.77573 -0.00112 0.00000 0.00460 0.00785 0.78358 A26 1.47200 -0.00103 0.00000 0.00863 0.01199 1.48399 A27 2.07194 -0.00097 0.00000 -0.00091 -0.00110 2.07085 A28 2.08911 -0.00012 0.00000 0.00022 0.00018 2.08930 A29 2.10787 0.00117 0.00000 0.00093 0.00097 2.10884 A30 2.05983 -0.00009 0.00000 0.00278 0.00260 2.06242 A31 2.12417 0.00042 0.00000 -0.00379 -0.00389 2.12028 A32 2.08526 -0.00023 0.00000 0.00133 0.00145 2.08671 A33 1.71893 -0.00054 0.00000 0.01485 0.01173 1.73066 A34 2.12797 -0.00124 0.00000 -0.00759 -0.00727 2.12070 A35 2.10734 -0.00072 0.00000 -0.00641 -0.00475 2.10259 A36 1.97794 0.00164 0.00000 0.01156 0.01024 1.98819 A37 1.75511 0.00111 0.00000 -0.01870 -0.02242 1.73269 A38 1.77754 -0.00117 0.00000 0.00423 0.00686 1.78440 A39 2.10941 0.00024 0.00000 -0.00451 -0.00180 2.10761 A40 2.09248 -0.00022 0.00000 0.00364 0.00438 2.09686 A41 2.00602 -0.00013 0.00000 0.00127 -0.00180 2.00422 A42 1.29070 -0.00022 0.00000 0.05327 0.05068 1.34138 D1 0.15372 0.00010 0.00000 -0.12394 -0.12369 0.03003 D2 2.82475 0.00041 0.00000 -0.10417 -0.10260 2.72215 D3 -1.59000 0.00038 0.00000 -0.14878 -0.14624 -1.73625 D4 -1.17907 0.00039 0.00000 -0.11370 -0.11363 -1.29270 D5 -1.51468 -0.00062 0.00000 -0.23120 -0.23141 -1.74610 D6 -2.54851 -0.00045 0.00000 -0.11496 -0.11614 -2.66465 D7 0.12252 -0.00014 0.00000 -0.09519 -0.09505 0.02747 D8 1.99095 -0.00017 0.00000 -0.13980 -0.13869 1.85226 D9 2.40188 -0.00016 0.00000 -0.10472 -0.10608 2.29581 D10 2.06627 -0.00117 0.00000 -0.22222 -0.22386 1.84241 D11 1.99111 -0.00027 0.00000 -0.15702 -0.15866 1.83245 D12 -1.62104 0.00004 0.00000 -0.13725 -0.13757 -1.75861 D13 0.24739 0.00002 0.00000 -0.18185 -0.18121 0.06618 D14 0.65832 0.00002 0.00000 -0.14678 -0.14859 0.50973 D15 0.32271 -0.00098 0.00000 -0.26428 -0.26638 0.05633 D16 0.67763 0.00025 0.00000 0.16713 0.16516 0.84280 D17 2.83927 0.00001 0.00000 0.16556 0.16395 3.00322 D18 2.83030 0.00009 0.00000 0.15583 0.15501 2.98531 D19 -1.29125 -0.00015 0.00000 0.15427 0.15379 -1.13745 D20 -1.45389 0.00050 0.00000 0.16061 0.15919 -1.29469 D21 0.70775 0.00026 0.00000 0.15904 0.15797 0.86573 D22 -1.10815 0.00084 0.00000 0.14293 0.14296 -0.96519 D23 3.04764 0.00098 0.00000 0.13918 0.13920 -3.09634 D24 1.04371 0.00092 0.00000 0.13407 0.13383 1.17754 D25 -1.32279 0.00077 0.00000 -0.00278 -0.00201 -1.32480 D26 3.13891 -0.00070 0.00000 0.05032 0.04806 -3.09622 D27 0.55517 0.00034 0.00000 0.12013 0.12446 0.67963 D28 1.75587 -0.00050 0.00000 -0.03536 -0.03477 1.72109 D29 2.26006 0.00006 0.00000 -0.04588 -0.04606 2.21400 D30 1.90007 -0.00118 0.00000 -0.03659 -0.03594 1.86413 D31 0.03439 -0.00004 0.00000 -0.03319 -0.03303 0.00136 D32 2.99642 0.00061 0.00000 -0.03096 -0.03183 2.96459 D33 -2.92603 -0.00056 0.00000 -0.03472 -0.03337 -2.95940 D34 0.03599 0.00009 0.00000 -0.03250 -0.03217 0.00382 D35 -1.89787 0.00033 0.00000 -0.00297 -0.00359 -1.90146 D36 2.73312 -0.00020 0.00000 -0.01624 -0.01546 2.71766 D37 0.01086 0.00034 0.00000 -0.01192 -0.01282 -0.00196 D38 1.06079 0.00077 0.00000 -0.00153 -0.00338 1.05741 D39 -0.59141 0.00025 0.00000 -0.01480 -0.01524 -0.60665 D40 2.96952 0.00078 0.00000 -0.01048 -0.01260 2.95691 D41 -0.99068 -0.00150 0.00000 -0.03297 -0.03065 -1.02133 D42 0.65224 -0.00041 0.00000 -0.02830 -0.02725 0.62498 D43 -2.91691 -0.00074 0.00000 -0.02690 -0.02554 -2.94245 D44 1.96880 -0.00083 0.00000 -0.03058 -0.02934 1.93946 D45 -2.67147 0.00026 0.00000 -0.02591 -0.02594 -2.69741 D46 0.04256 -0.00007 0.00000 -0.02450 -0.02422 0.01834 D47 -1.31402 0.00019 0.00000 0.00566 0.00599 -1.30803 D48 2.23522 0.00053 0.00000 0.00368 0.00292 2.23814 Item Value Threshold Converged? Maximum Force 0.007005 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.293091 0.001800 NO RMS Displacement 0.076321 0.001200 NO Predicted change in Energy=-1.600203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521853 2.597315 0.531777 2 6 0 -0.000809 3.869076 0.598856 3 1 0 0.509194 2.042742 -0.418212 4 1 0 0.565908 1.968009 1.431990 5 1 0 -0.460233 4.328502 -0.290497 6 1 0 -0.351808 4.265504 1.563557 7 6 0 2.335569 4.817298 1.544264 8 1 0 2.396995 5.409994 2.470991 9 6 0 2.866200 3.519973 1.539822 10 1 0 3.324571 3.142300 2.467917 11 6 0 1.563453 5.269714 0.492427 12 1 0 1.764101 4.959041 -0.542758 13 1 0 1.008575 6.215903 0.574405 14 6 0 2.641571 2.650203 0.485610 15 1 0 2.589363 3.022191 -0.550935 16 1 0 2.903226 1.587406 0.581848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376608 0.000000 3 H 1.100086 2.151749 0.000000 4 H 1.099250 2.151589 1.852578 0.000000 5 H 2.153516 1.101404 2.486120 3.097071 0.000000 6 H 2.147255 1.100456 3.099903 2.477497 1.858289 7 C 3.040234 2.692877 3.858124 3.356003 3.379612 8 H 3.897162 3.410101 4.821791 4.034807 4.118154 9 C 2.713562 3.037603 3.401703 2.776970 3.881873 10 H 3.449765 3.883265 4.179129 3.172117 4.831218 11 C 2.868484 2.102387 3.514836 3.574791 2.365197 12 H 2.876727 2.367745 3.177279 3.779096 2.325699 13 H 3.651423 2.554810 4.318557 4.356146 2.543174 14 C 2.120881 2.912155 2.394354 2.381050 3.611124 15 H 2.372211 2.957740 2.303050 3.022856 3.327809 16 H 2.587154 3.693200 2.634168 2.516080 4.425771 6 7 8 9 10 6 H 0.000000 7 C 2.743510 0.000000 8 H 3.112750 1.101765 0.000000 9 C 3.303325 1.401657 2.158567 0.000000 10 H 3.949078 2.153342 2.450070 1.101863 0.000000 11 C 2.413293 1.381015 2.151554 2.419872 3.395584 12 H 3.065066 2.168485 3.112330 2.760920 3.847048 13 H 2.575484 2.158155 2.484801 3.413333 4.289086 14 C 3.568121 2.431191 3.408519 1.385034 2.153646 15 H 3.829803 2.770683 3.856248 2.166954 3.109409 16 H 4.327957 3.417702 4.293869 2.157290 2.480420 11 12 13 14 15 11 C 0.000000 12 H 1.099266 0.000000 13 H 1.099947 1.843522 0.000000 14 C 2.832707 2.675487 3.922854 0.000000 15 H 2.681876 2.105354 3.736988 1.102509 0.000000 16 H 3.919488 3.732328 5.001274 1.098755 1.854808 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 1.391238 -0.802700 -0.230960 2 6 0 1.498290 0.569036 -0.274902 3 1 0 1.880703 -1.370903 0.573875 4 1 0 1.206855 -1.374014 -1.151804 5 1 0 2.097625 1.103904 0.478625 6 1 0 1.372823 1.096601 -1.232470 7 6 0 -1.183478 0.813375 -0.277505 8 1 0 -1.718874 1.402161 -1.039454 9 6 0 -1.312631 -0.582229 -0.293416 10 1 0 -1.946303 -1.037118 -1.071643 11 6 0 -0.244737 1.428103 0.527527 12 1 0 0.017481 1.024191 1.515699 13 1 0 -0.026996 2.500064 0.411889 14 6 0 -0.512278 -1.391759 0.495517 15 1 0 -0.204515 -1.069393 1.503926 16 1 0 -0.497228 -2.478443 0.333793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718221 3.8791584 2.4613951 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2669759708 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111892474834 A.U. after 16 cycles Convg = 0.4703D-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 0.003608532 -0.009201452 -0.000549440 2 6 -0.002413157 0.008102062 -0.000245697 3 1 -0.000325579 0.000072029 -0.000564250 4 1 -0.000424443 -0.000124375 0.000906654 5 1 -0.000273219 -0.000595603 0.000206181 6 1 -0.000078241 0.000328648 -0.000255847 7 6 0.003096115 -0.006076061 0.000224904 8 1 0.000359725 -0.000440547 -0.000162437 9 6 -0.001906673 0.002473646 -0.000723339 10 1 -0.000144615 -0.000057037 -0.000066209 11 6 -0.002586460 0.001991116 -0.000878854 12 1 0.000852088 -0.001012435 -0.001028994 13 1 0.000672700 -0.000049769 0.001082190 14 6 0.000170306 0.004971243 0.000946827 15 1 -0.000346151 -0.000673505 0.000922554 16 1 -0.000260927 0.000292040 0.000185756 ------------------------------------------------------------------- Cartesian Forces: Max 0.009201452 RMS 0.002380217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007357041 RMS 0.001060437 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06474 0.00152 0.00738 0.00778 0.00978 Eigenvalues --- 0.01118 0.01374 0.01432 0.01538 0.01850 Eigenvalues --- 0.01907 0.02151 0.02566 0.02813 0.03034 Eigenvalues --- 0.03154 0.03637 0.04087 0.04730 0.05170 Eigenvalues --- 0.05935 0.06125 0.06697 0.08277 0.09361 Eigenvalues --- 0.09902 0.13263 0.14654 0.26794 0.30635 Eigenvalues --- 0.30776 0.30867 0.31920 0.32941 0.33741 Eigenvalues --- 0.36453 0.40304 0.40562 0.41180 0.44260 Eigenvalues --- 0.59655 0.72364 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R10 R1 1 0.54556 0.44281 0.19700 0.18462 -0.17074 A42 D26 D36 D39 D6 1 0.15860 -0.15588 0.15425 0.14887 -0.14812 RFO step: Lambda0=1.042561371D-04 Lambda=-7.24597984D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02383431 RMS(Int)= 0.00046859 Iteration 2 RMS(Cart)= 0.00039796 RMS(Int)= 0.00022489 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60141 0.00736 0.00000 0.01561 0.01580 2.61721 R2 2.07886 0.00045 0.00000 -0.00002 -0.00002 2.07884 R3 2.07728 0.00080 0.00000 0.00049 0.00049 2.07777 R4 4.00788 -0.00050 0.00000 -0.00836 -0.00810 3.99978 R5 4.48283 -0.00047 0.00000 0.00222 0.00267 4.48550 R6 2.08135 -0.00030 0.00000 -0.00181 -0.00181 2.07954 R7 2.07956 -0.00008 0.00000 -0.00159 -0.00159 2.07797 R8 3.97294 -0.00049 0.00000 0.05567 0.05550 4.02844 R9 4.47439 0.00052 0.00000 -0.00139 -0.00162 4.47277 R10 4.82789 -0.00012 0.00000 0.07652 0.07663 4.90452 R11 5.58932 0.00016 0.00000 -0.06377 -0.06449 5.52483 R12 2.08203 -0.00035 0.00000 0.00001 0.00001 2.08204 R13 2.64875 -0.00503 0.00000 -0.01189 -0.01173 2.63702 R14 2.60974 0.00197 0.00000 0.00405 0.00402 2.61376 R15 2.08222 -0.00010 0.00000 0.00011 0.00011 2.08233 R16 2.61734 -0.00248 0.00000 -0.00845 -0.00825 2.60908 R17 2.07731 0.00073 0.00000 0.00186 0.00207 2.07938 R18 2.07860 -0.00003 0.00000 -0.00308 -0.00293 2.07566 R19 2.08344 -0.00075 0.00000 -0.00258 -0.00256 2.08089 R20 2.07635 -0.00033 0.00000 0.00115 0.00115 2.07749 A1 2.09836 -0.00010 0.00000 -0.00585 -0.00591 2.09245 A2 2.09925 0.00006 0.00000 -0.00386 -0.00377 2.09548 A3 1.93637 -0.00236 0.00000 -0.02588 -0.02622 1.91015 A4 2.00320 0.00019 0.00000 0.01194 0.01189 2.01509 A5 1.57607 0.00121 0.00000 0.00160 0.00157 1.57764 A6 1.27257 0.00104 0.00000 0.00984 0.00976 1.28233 A7 1.56284 0.00099 0.00000 0.02352 0.02360 1.58644 A8 2.02793 0.00082 0.00000 0.02696 0.02674 2.05467 A9 2.09946 -0.00005 0.00000 -0.00867 -0.00865 2.09081 A10 2.09050 0.00015 0.00000 0.00610 0.00608 2.09658 A11 1.90764 -0.00039 0.00000 0.01615 0.01563 1.92327 A12 1.68985 -0.00037 0.00000 0.03013 0.03015 1.72001 A13 2.34362 -0.00042 0.00000 0.00606 0.00491 2.34852 A14 2.00926 -0.00013 0.00000 0.00067 0.00072 2.00998 A15 1.56238 0.00022 0.00000 0.02120 0.02136 1.58374 A16 1.29697 0.00008 0.00000 0.00471 0.00505 1.30202 A17 1.34273 0.00063 0.00000 0.04258 0.04256 1.38529 A18 1.74247 0.00019 0.00000 -0.02217 -0.02232 1.72014 A19 1.61251 0.00022 0.00000 -0.03387 -0.03351 1.57900 A20 2.08816 0.00032 0.00000 -0.03624 -0.03634 2.05182 A21 1.37300 -0.00023 0.00000 -0.04374 -0.04323 1.32977 A22 2.37929 -0.00033 0.00000 0.00897 0.00861 2.38790 A23 1.06957 -0.00083 0.00000 0.00630 0.00650 1.07607 A24 0.76414 0.00035 0.00000 -0.00379 -0.00386 0.76028 A25 0.78358 -0.00064 0.00000 0.00460 0.00498 0.78857 A26 1.48399 -0.00067 0.00000 -0.00153 -0.00123 1.48276 A27 2.07085 -0.00075 0.00000 -0.00606 -0.00607 2.06478 A28 2.08930 0.00009 0.00000 -0.00110 -0.00105 2.08825 A29 2.10884 0.00074 0.00000 0.00815 0.00807 2.11691 A30 2.06242 0.00005 0.00000 0.00525 0.00516 2.06758 A31 2.12028 0.00019 0.00000 -0.00796 -0.00780 2.11249 A32 2.08671 -0.00017 0.00000 0.00253 0.00243 2.08914 A33 1.73066 -0.00012 0.00000 -0.00149 -0.00182 1.72883 A34 2.12070 -0.00070 0.00000 -0.00439 -0.00439 2.11631 A35 2.10259 -0.00033 0.00000 -0.00748 -0.00763 2.09496 A36 1.98819 0.00087 0.00000 0.01716 0.01727 2.00546 A37 1.73269 0.00149 0.00000 0.01210 0.01155 1.74424 A38 1.78440 -0.00141 0.00000 -0.02879 -0.02868 1.75571 A39 2.10761 0.00038 0.00000 0.01526 0.01546 2.12308 A40 2.09686 -0.00038 0.00000 -0.01031 -0.01030 2.08656 A41 2.00422 -0.00012 0.00000 0.00002 -0.00028 2.00394 A42 1.34138 0.00036 0.00000 0.00864 0.00858 1.34997 D1 0.03003 0.00042 0.00000 0.00288 0.00274 0.03277 D2 2.72215 0.00033 0.00000 -0.00173 -0.00174 2.72042 D3 -1.73625 0.00042 0.00000 -0.03028 -0.03028 -1.76653 D4 -1.29270 0.00054 0.00000 -0.02003 -0.02006 -1.31276 D5 -1.74610 -0.00021 0.00000 -0.06082 -0.06072 -1.80682 D6 -2.66465 -0.00004 0.00000 -0.00581 -0.00590 -2.67056 D7 0.02747 -0.00012 0.00000 -0.01042 -0.01038 0.01709 D8 1.85226 -0.00003 0.00000 -0.03897 -0.03892 1.81334 D9 2.29581 0.00008 0.00000 -0.02872 -0.02871 2.26710 D10 1.84241 -0.00067 0.00000 -0.06951 -0.06936 1.77305 D11 1.83245 0.00028 0.00000 -0.01602 -0.01602 1.81643 D12 -1.75861 0.00020 0.00000 -0.02063 -0.02050 -1.77910 D13 0.06618 0.00029 0.00000 -0.04918 -0.04904 0.01714 D14 0.50973 0.00040 0.00000 -0.03893 -0.03882 0.47090 D15 0.05633 -0.00035 0.00000 -0.07971 -0.07948 -0.02315 D16 0.84280 0.00025 0.00000 0.05075 0.05065 0.89344 D17 3.00322 -0.00008 0.00000 0.03428 0.03404 3.03726 D18 2.98531 0.00011 0.00000 0.03851 0.03857 3.02388 D19 -1.13745 -0.00023 0.00000 0.02203 0.02197 -1.11549 D20 -1.29469 0.00030 0.00000 0.05049 0.05067 -1.24402 D21 0.86573 -0.00004 0.00000 0.03401 0.03407 0.89979 D22 -0.96519 0.00076 0.00000 0.04890 0.04940 -0.91579 D23 -3.09634 0.00080 0.00000 0.04622 0.04614 -3.05020 D24 1.17754 0.00092 0.00000 0.04501 0.04529 1.22283 D25 -1.32480 0.00100 0.00000 0.00816 0.00820 -1.31660 D26 -3.09622 -0.00049 0.00000 0.01783 0.01770 -3.07852 D27 0.67963 -0.00001 0.00000 0.04534 0.04563 0.72526 D28 1.72109 -0.00044 0.00000 -0.02092 -0.02088 1.70022 D29 2.21400 0.00021 0.00000 -0.02370 -0.02377 2.19023 D30 1.86413 -0.00097 0.00000 -0.02841 -0.02836 1.83577 D31 0.00136 0.00007 0.00000 0.01110 0.01102 0.01239 D32 2.96459 0.00054 0.00000 0.01022 0.00999 2.97458 D33 -2.95940 -0.00045 0.00000 0.00506 0.00508 -2.95432 D34 0.00382 0.00002 0.00000 0.00418 0.00405 0.00787 D35 -1.90146 0.00012 0.00000 -0.02857 -0.02856 -1.93002 D36 2.71766 -0.00005 0.00000 0.00668 0.00658 2.72424 D37 -0.00196 0.00017 0.00000 -0.01212 -0.01232 -0.01427 D38 1.05741 0.00056 0.00000 -0.02297 -0.02304 1.03437 D39 -0.60665 0.00039 0.00000 0.01229 0.01210 -0.59455 D40 2.95691 0.00061 0.00000 -0.00652 -0.00679 2.95012 D41 -1.02133 -0.00137 0.00000 -0.03180 -0.03179 -1.05311 D42 0.62498 -0.00018 0.00000 -0.01440 -0.01414 0.61084 D43 -2.94245 -0.00052 0.00000 -0.00092 -0.00077 -2.94322 D44 1.93946 -0.00088 0.00000 -0.03244 -0.03257 1.90689 D45 -2.69741 0.00031 0.00000 -0.01503 -0.01493 -2.71234 D46 0.01834 -0.00002 0.00000 -0.00156 -0.00156 0.01678 D47 -1.30803 -0.00013 0.00000 -0.01191 -0.01180 -1.31982 D48 2.23814 0.00026 0.00000 -0.02206 -0.02202 2.21612 Item Value Threshold Converged? Maximum Force 0.007357 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.083961 0.001800 NO RMS Displacement 0.023863 0.001200 NO Predicted change in Energy=-3.352287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519374 2.572319 0.545292 2 6 0 -0.001541 3.855214 0.576314 3 1 0 0.507830 1.998523 -0.393211 4 1 0 0.560591 1.972189 1.465655 5 1 0 -0.453190 4.284071 -0.330922 6 1 0 -0.360152 4.282479 1.523938 7 6 0 2.346467 4.817656 1.549006 8 1 0 2.421939 5.402433 2.479724 9 6 0 2.866211 3.522660 1.537288 10 1 0 3.320838 3.130845 2.461420 11 6 0 1.572830 5.290694 0.504589 12 1 0 1.762059 4.977997 -0.533298 13 1 0 1.026812 6.237909 0.610038 14 6 0 2.632500 2.671397 0.475699 15 1 0 2.567195 3.042624 -0.558938 16 1 0 2.887967 1.606161 0.568468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384967 0.000000 3 H 1.100074 2.155629 0.000000 4 H 1.099511 2.157012 1.859801 0.000000 5 H 2.154931 1.100447 2.480155 3.098426 0.000000 6 H 2.157768 1.099614 3.105690 2.487691 1.857193 7 C 3.063862 2.717640 3.885910 3.360503 3.414223 8 H 3.920628 3.448204 4.848110 4.032310 4.173347 9 C 2.719347 3.042706 3.407605 2.779384 3.884375 10 H 3.439723 3.887999 4.164622 3.154836 4.834293 11 C 2.915646 2.131758 3.574725 3.600104 2.411664 12 H 2.914602 2.366889 3.235734 3.804500 2.330196 13 H 3.701112 2.595358 4.387281 4.375592 2.625508 14 C 2.116592 2.889587 2.392067 2.400356 3.573910 15 H 2.373623 2.923612 2.314864 3.044876 3.273516 16 H 2.558170 3.661633 2.596888 2.521032 4.375321 6 7 8 9 10 6 H 0.000000 7 C 2.759136 0.000000 8 H 3.147675 1.101769 0.000000 9 C 3.314653 1.395451 2.149211 0.000000 10 H 3.969234 2.151099 2.443045 1.101919 0.000000 11 C 2.406656 1.383145 2.152819 2.421827 3.398481 12 H 3.036404 2.168694 3.113501 2.761246 3.848389 13 H 2.565656 2.154129 2.477927 3.408189 4.282991 14 C 3.556734 2.416656 3.393966 1.380667 2.151276 15 H 3.800655 2.764577 3.850099 2.171177 3.114213 16 H 4.315771 3.401231 4.275717 2.147569 2.468866 11 12 13 14 15 11 C 0.000000 12 H 1.100362 0.000000 13 H 1.098394 1.853425 0.000000 14 C 2.825677 2.663859 3.913602 0.000000 15 H 2.678372 2.096323 3.734854 1.101157 0.000000 16 H 3.912729 3.721671 4.991865 1.099363 1.854013 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 -1.514631 0.582724 -0.243379 2 6 0 -1.397977 -0.797219 -0.260131 3 1 0 -2.094145 1.074261 0.552056 4 1 0 -1.412242 1.155498 -1.176316 5 1 0 -1.911460 -1.398711 0.505066 6 1 0 -1.186814 -1.321812 -1.203191 7 6 0 1.312247 -0.598083 -0.284637 8 1 0 1.947163 -1.071194 -1.050759 9 6 0 1.196242 0.792533 -0.288037 10 1 0 1.733754 1.362481 -1.062934 11 6 0 0.500153 -1.384738 0.512085 12 1 0 0.164146 -1.039682 1.501445 13 1 0 0.480067 -2.473804 0.370662 14 6 0 0.270752 1.431612 0.512767 15 1 0 0.011682 1.051057 1.513071 16 1 0 0.067129 2.500937 0.358889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3830715 3.8399061 2.4481792 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1393643950 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111753894038 A.U. after 17 cycles Convg = 0.4257D-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 -0.000634864 0.004139426 0.000238707 2 6 -0.000534718 -0.002984709 0.000058506 3 1 -0.000280456 -0.000192409 0.000133163 4 1 0.000210062 0.000109278 -0.000058948 5 1 0.001210159 0.000622738 0.000116976 6 1 0.000152627 -0.000241021 -0.000047135 7 6 -0.002202701 0.003569525 -0.001215869 8 1 -0.000261428 0.000239166 0.000068298 9 6 0.000403429 -0.001029042 0.000008742 10 1 0.000115556 0.000023320 -0.000069736 11 6 0.001215477 -0.001523338 0.001501996 12 1 0.000034422 0.000186568 -0.000128824 13 1 -0.000242744 -0.000117059 0.000015181 14 6 0.000501887 -0.002887726 -0.000602127 15 1 -0.000194987 0.000171124 0.000672442 16 1 0.000508279 -0.000085840 -0.000691371 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139426 RMS 0.001170592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002840231 RMS 0.000533145 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06561 -0.00046 0.00770 0.00929 0.00998 Eigenvalues --- 0.01083 0.01344 0.01461 0.01578 0.01865 Eigenvalues --- 0.01972 0.02273 0.02553 0.02896 0.03100 Eigenvalues --- 0.03170 0.03666 0.04118 0.04757 0.05197 Eigenvalues --- 0.05937 0.06115 0.06746 0.08247 0.09371 Eigenvalues --- 0.09905 0.13236 0.14689 0.27055 0.30780 Eigenvalues --- 0.30857 0.30892 0.32098 0.33007 0.33742 Eigenvalues --- 0.36711 0.40310 0.40587 0.41180 0.44968 Eigenvalues --- 0.59804 0.72514 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.53969 0.44832 0.20480 0.19437 -0.17478 A42 D36 D39 D26 D48 1 0.16384 0.15802 0.15581 -0.14802 -0.14457 RFO step: Lambda0=2.131460897D-05 Lambda=-7.19164794D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.06064048 RMS(Int)= 0.00267038 Iteration 2 RMS(Cart)= 0.00283427 RMS(Int)= 0.00121784 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00121784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61721 -0.00284 0.00000 -0.00887 -0.00875 2.60846 R2 2.07884 -0.00001 0.00000 0.00192 0.00192 2.08076 R3 2.07777 -0.00010 0.00000 0.00222 0.00222 2.07999 R4 3.99978 0.00044 0.00000 -0.02540 -0.02432 3.97546 R5 4.48550 -0.00005 0.00000 -0.04614 -0.04544 4.44005 R6 2.07954 -0.00035 0.00000 -0.00327 -0.00327 2.07628 R7 2.07797 -0.00018 0.00000 0.00006 0.00006 2.07803 R8 4.02844 -0.00015 0.00000 -0.05275 -0.05410 3.97434 R9 4.47277 -0.00003 0.00000 -0.07631 -0.07644 4.39633 R10 4.90452 -0.00021 0.00000 -0.00809 -0.00781 4.89670 R11 5.52483 0.00005 0.00000 -0.17555 -0.17812 5.34671 R12 2.08204 0.00017 0.00000 0.00053 0.00053 2.08257 R13 2.63702 0.00262 0.00000 0.01145 0.01242 2.64944 R14 2.61376 -0.00239 0.00000 -0.01135 -0.01048 2.60329 R15 2.08233 -0.00002 0.00000 -0.00120 -0.00120 2.08113 R16 2.60908 0.00097 0.00000 0.00853 0.00867 2.61775 R17 2.07938 0.00012 0.00000 -0.00089 0.00000 2.07938 R18 2.07566 0.00000 0.00000 0.00329 0.00407 2.07973 R19 2.08089 -0.00051 0.00000 -0.00091 -0.00001 2.08088 R20 2.07749 0.00014 0.00000 -0.00301 -0.00301 2.07448 A1 2.09245 0.00002 0.00000 0.00379 0.00481 2.09726 A2 2.09548 -0.00016 0.00000 -0.01714 -0.01828 2.07720 A3 1.91015 0.00102 0.00000 0.00055 -0.00317 1.90698 A4 2.01509 0.00003 0.00000 -0.00228 -0.00265 2.01244 A5 1.57764 -0.00055 0.00000 -0.00328 -0.00269 1.57495 A6 1.28233 -0.00032 0.00000 0.04918 0.05180 1.33413 A7 1.58644 -0.00026 0.00000 0.04061 0.04362 1.63007 A8 2.05467 -0.00033 0.00000 0.06266 0.06076 2.11543 A9 2.09081 0.00011 0.00000 0.00986 0.00985 2.10066 A10 2.09658 -0.00006 0.00000 -0.00259 -0.00263 2.09395 A11 1.92327 0.00013 0.00000 0.01313 0.01024 1.93351 A12 1.72001 0.00001 0.00000 0.05109 0.04989 1.76990 A13 2.34852 0.00016 0.00000 0.00846 0.00264 2.35117 A14 2.00998 0.00010 0.00000 0.00290 0.00285 2.01282 A15 1.58374 -0.00039 0.00000 0.00948 0.01027 1.59402 A16 1.30202 -0.00029 0.00000 -0.02953 -0.02859 1.27343 A17 1.38529 -0.00044 0.00000 0.04067 0.04181 1.42710 A18 1.72014 -0.00016 0.00000 -0.07791 -0.07784 1.64231 A19 1.57900 -0.00011 0.00000 -0.04713 -0.04573 1.53327 A20 2.05182 -0.00004 0.00000 -0.04741 -0.04747 2.00435 A21 1.32977 -0.00001 0.00000 -0.07224 -0.07024 1.25953 A22 2.38790 0.00005 0.00000 0.04547 0.04383 2.43173 A23 1.07607 0.00035 0.00000 0.01779 0.01980 1.09587 A24 0.76028 0.00005 0.00000 0.00607 0.00622 0.76650 A25 0.78857 0.00020 0.00000 0.00838 0.01034 0.79891 A26 1.48276 0.00034 0.00000 0.01570 0.01767 1.50044 A27 2.06478 0.00036 0.00000 0.00664 0.00640 2.07118 A28 2.08825 -0.00021 0.00000 0.00127 0.00104 2.08929 A29 2.11691 -0.00018 0.00000 -0.00523 -0.00500 2.11191 A30 2.06758 -0.00002 0.00000 -0.00413 -0.00403 2.06355 A31 2.11249 0.00004 0.00000 0.00512 0.00464 2.11713 A32 2.08914 -0.00004 0.00000 -0.00095 -0.00064 2.08850 A33 1.72883 0.00015 0.00000 0.01150 0.00947 1.73831 A34 2.11631 0.00013 0.00000 -0.00132 -0.00082 2.11548 A35 2.09496 -0.00019 0.00000 -0.00633 -0.00630 2.08866 A36 2.00546 0.00001 0.00000 0.00027 -0.00004 2.00542 A37 1.74424 -0.00094 0.00000 -0.04484 -0.04703 1.69721 A38 1.75571 0.00092 0.00000 0.05511 0.05681 1.81252 A39 2.12308 -0.00050 0.00000 -0.01435 -0.01377 2.10931 A40 2.08656 0.00056 0.00000 0.02694 0.02815 2.11471 A41 2.00394 -0.00002 0.00000 -0.01185 -0.01357 1.99037 A42 1.34997 0.00011 0.00000 0.06573 0.06438 1.41434 D1 0.03277 -0.00058 0.00000 -0.11345 -0.11330 -0.08053 D2 2.72042 -0.00017 0.00000 -0.08732 -0.08657 2.63385 D3 -1.76653 -0.00024 0.00000 -0.13928 -0.13859 -1.90512 D4 -1.31276 -0.00025 0.00000 -0.10789 -0.10831 -1.42108 D5 -1.80682 -0.00013 0.00000 -0.19945 -0.19818 -2.00500 D6 -2.67056 -0.00030 0.00000 -0.07241 -0.07305 -2.74361 D7 0.01709 0.00012 0.00000 -0.04628 -0.04632 -0.02923 D8 1.81334 0.00005 0.00000 -0.09824 -0.09835 1.71499 D9 2.26710 0.00004 0.00000 -0.06685 -0.06807 2.19903 D10 1.77305 0.00016 0.00000 -0.15841 -0.15794 1.61511 D11 1.81643 -0.00058 0.00000 -0.11535 -0.11646 1.69998 D12 -1.77910 -0.00016 0.00000 -0.08922 -0.08973 -1.86883 D13 0.01714 -0.00024 0.00000 -0.14118 -0.14175 -0.12461 D14 0.47090 -0.00025 0.00000 -0.10979 -0.11147 0.35943 D15 -0.02315 -0.00013 0.00000 -0.20135 -0.20134 -0.22449 D16 0.89344 -0.00033 0.00000 0.12203 0.12091 1.01436 D17 3.03726 0.00026 0.00000 0.15393 0.15271 -3.09322 D18 3.02388 -0.00031 0.00000 0.12488 0.12428 -3.13502 D19 -1.11549 0.00028 0.00000 0.15679 0.15608 -0.95941 D20 -1.24402 -0.00029 0.00000 0.12315 0.12256 -1.12147 D21 0.89979 0.00030 0.00000 0.15505 0.15435 1.05414 D22 -0.91579 -0.00038 0.00000 0.10831 0.10805 -0.80774 D23 -3.05020 -0.00036 0.00000 0.09007 0.08984 -2.96036 D24 1.22283 -0.00046 0.00000 0.08788 0.08767 1.31051 D25 -1.31660 -0.00036 0.00000 -0.00516 -0.00449 -1.32109 D26 -3.07852 0.00002 0.00000 0.04039 0.03919 -3.03933 D27 0.72526 0.00002 0.00000 0.11087 0.11263 0.83789 D28 1.70022 0.00031 0.00000 -0.01675 -0.01650 1.68372 D29 2.19023 0.00013 0.00000 -0.01693 -0.01691 2.17332 D30 1.83577 0.00039 0.00000 -0.01314 -0.01318 1.82259 D31 0.01239 -0.00008 0.00000 0.00948 0.00967 0.02205 D32 2.97458 -0.00020 0.00000 0.00963 0.00938 2.98396 D33 -2.95432 0.00009 0.00000 -0.00821 -0.00734 -2.96166 D34 0.00787 -0.00002 0.00000 -0.00806 -0.00763 0.00024 D35 -1.93002 0.00006 0.00000 -0.02540 -0.02556 -1.95558 D36 2.72424 -0.00010 0.00000 -0.01373 -0.01311 2.71113 D37 -0.01427 0.00003 0.00000 0.00762 0.00707 -0.00720 D38 1.03437 -0.00006 0.00000 -0.00696 -0.00786 1.02651 D39 -0.59455 -0.00022 0.00000 0.00471 0.00459 -0.58996 D40 2.95012 -0.00009 0.00000 0.02606 0.02477 2.97489 D41 -1.05311 0.00072 0.00000 -0.01915 -0.01812 -1.07123 D42 0.61084 -0.00013 0.00000 -0.06598 -0.06516 0.54568 D43 -2.94322 0.00002 0.00000 -0.06639 -0.06586 -3.00908 D44 1.90689 0.00060 0.00000 -0.01932 -0.01875 1.88814 D45 -2.71234 -0.00025 0.00000 -0.06615 -0.06578 -2.77813 D46 0.01678 -0.00010 0.00000 -0.06656 -0.06649 -0.04970 D47 -1.31982 0.00048 0.00000 0.04486 0.04454 -1.27529 D48 2.21612 0.00020 0.00000 0.03661 0.03588 2.25200 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.222902 0.001800 NO RMS Displacement 0.060758 0.001200 NO Predicted change in Energy=-4.687990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536547 2.579352 0.600607 2 6 0 0.018406 3.856659 0.527455 3 1 0 0.492735 1.913510 -0.275256 4 1 0 0.568908 2.071436 1.576558 5 1 0 -0.371932 4.243944 -0.423770 6 1 0 -0.379391 4.340760 1.431126 7 6 0 2.323865 4.797560 1.569872 8 1 0 2.398882 5.366286 2.510845 9 6 0 2.855695 3.501158 1.523239 10 1 0 3.310940 3.091575 2.438566 11 6 0 1.558933 5.288402 0.534624 12 1 0 1.759189 5.000750 -0.508425 13 1 0 1.022938 6.241695 0.657689 14 6 0 2.631997 2.670075 0.437796 15 1 0 2.507301 3.084674 -0.574674 16 1 0 2.942719 1.617336 0.454808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380339 0.000000 3 H 1.101091 2.155264 0.000000 4 H 1.100685 2.142590 1.860096 0.000000 5 H 2.155353 1.098718 2.490106 3.099400 0.000000 6 H 2.152037 1.099645 3.092553 2.463788 1.857436 7 C 3.009057 2.699457 3.882689 3.242170 3.398297 8 H 3.858018 3.446662 4.828811 3.883006 4.189157 9 C 2.660719 3.027900 3.367312 2.697470 3.841895 10 H 3.367153 3.883102 4.085945 3.049997 4.804630 11 C 2.896304 2.103131 3.630782 3.523442 2.395340 12 H 2.930524 2.326438 3.345044 3.787453 2.263095 13 H 3.694941 2.591224 4.459225 4.294360 2.665751 14 C 2.103723 2.871738 2.378503 2.431354 3.498993 15 H 2.349576 2.829354 2.349415 3.067869 3.107517 16 H 2.595457 3.683945 2.573545 2.664491 4.319477 6 7 8 9 10 6 H 0.000000 7 C 2.745088 0.000000 8 H 3.152190 1.102048 0.000000 9 C 3.343531 1.402026 2.159340 0.000000 10 H 4.024170 2.153911 2.451812 1.101285 0.000000 11 C 2.336416 1.377601 2.148728 2.419337 3.394197 12 H 2.961582 2.163206 3.107864 2.752955 3.838963 13 H 2.485616 2.147094 2.468552 3.408624 4.281324 14 C 3.584181 2.429554 3.409022 1.385253 2.154462 15 H 3.732824 2.750763 3.839002 2.167043 3.118573 16 H 4.405298 3.426393 4.310182 2.167464 2.498852 11 12 13 14 15 11 C 0.000000 12 H 1.100362 0.000000 13 H 1.100547 1.855218 0.000000 14 C 2.831339 2.662550 3.923506 0.000000 15 H 2.643172 2.058010 3.699842 1.101153 0.000000 16 H 3.924023 3.711610 5.011129 1.097769 1.844588 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 -1.462210 0.607810 -0.301671 2 6 0 -1.408750 -0.768458 -0.210221 3 1 0 -2.079745 1.185593 0.403466 4 1 0 -1.293012 1.084890 -1.279052 5 1 0 -1.919574 -1.290721 0.610439 6 1 0 -1.226915 -1.372278 -1.111085 7 6 0 1.285122 -0.619620 -0.299490 8 1 0 1.912873 -1.096001 -1.069879 9 6 0 1.192872 0.779193 -0.277417 10 1 0 1.736614 1.349360 -1.046887 11 6 0 0.470576 -1.397083 0.494141 12 1 0 0.152069 -1.056312 1.490748 13 1 0 0.447862 -2.487665 0.348134 14 6 0 0.282421 1.427611 0.540848 15 1 0 -0.015288 0.994804 1.508621 16 1 0 0.124937 2.511603 0.468351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3650130 3.9234444 2.4838296 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4816377144 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112447340256 A.U. after 14 cycles Convg = 0.5824D-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 0.000630036 -0.006214082 -0.000269647 2 6 -0.002172551 0.006541783 0.001757459 3 1 0.000609178 0.000377155 0.000206182 4 1 0.000890956 -0.000923761 -0.000681454 5 1 -0.001152888 -0.000429537 -0.000833612 6 1 -0.002283744 -0.000872444 0.000511056 7 6 0.006682155 -0.007535561 0.003599036 8 1 -0.000142934 -0.000900556 0.000088727 9 6 -0.000657193 0.002718986 -0.000543500 10 1 0.000940468 0.000084494 -0.000324546 11 6 -0.001946398 0.002643938 -0.004889781 12 1 0.001218729 0.001531932 -0.001138595 13 1 -0.000543856 -0.001268378 -0.000608218 14 6 -0.002849955 0.004405080 0.001708292 15 1 0.001711804 0.000089027 -0.000801143 16 1 -0.000933808 -0.000248076 0.002219744 ------------------------------------------------------------------- Cartesian Forces: Max 0.007535561 RMS 0.002529513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006934830 RMS 0.001257744 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06606 -0.00084 0.00768 0.00896 0.01024 Eigenvalues --- 0.01092 0.01368 0.01460 0.01676 0.01864 Eigenvalues --- 0.01970 0.02368 0.02714 0.02927 0.03093 Eigenvalues --- 0.03174 0.03644 0.04226 0.04766 0.05191 Eigenvalues --- 0.05943 0.06126 0.06784 0.08265 0.09389 Eigenvalues --- 0.09921 0.13186 0.14747 0.27255 0.30779 Eigenvalues --- 0.30861 0.30902 0.32152 0.33050 0.33751 Eigenvalues --- 0.36746 0.40319 0.40600 0.41187 0.45217 Eigenvalues --- 0.59953 0.72540 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.54173 0.45043 0.20319 0.19296 -0.17806 A42 D36 D39 D26 D48 1 0.16192 0.15860 0.15559 -0.14702 -0.14068 RFO step: Lambda0=4.658460634D-05 Lambda=-1.86848287D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.06403026 RMS(Int)= 0.00317228 Iteration 2 RMS(Cart)= 0.00312163 RMS(Int)= 0.00164102 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00164101 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00164101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60846 0.00555 0.00000 0.02361 0.02351 2.63198 R2 2.08076 -0.00042 0.00000 -0.00229 -0.00229 2.07847 R3 2.07999 -0.00015 0.00000 -0.00323 -0.00323 2.07676 R4 3.97546 -0.00055 0.00000 -0.06246 -0.06110 3.91436 R5 4.44005 -0.00015 0.00000 0.09747 0.09809 4.53815 R6 2.07628 0.00098 0.00000 0.00511 0.00511 2.08139 R7 2.07803 0.00086 0.00000 0.00254 0.00254 2.08057 R8 3.97434 0.00120 0.00000 0.11805 0.11644 4.09078 R9 4.39633 0.00188 0.00000 0.14145 0.14028 4.53661 R10 4.89670 -0.00092 0.00000 -0.02273 -0.02278 4.87392 R11 5.34671 0.00058 0.00000 0.00828 0.00619 5.35289 R12 2.08257 -0.00040 0.00000 -0.00058 -0.00058 2.08199 R13 2.64944 -0.00559 0.00000 -0.02033 -0.01952 2.62992 R14 2.60329 0.00693 0.00000 0.01331 0.01340 2.61669 R15 2.08113 0.00009 0.00000 0.00056 0.00056 2.08169 R16 2.61775 -0.00226 0.00000 -0.00533 -0.00459 2.61316 R17 2.07938 -0.00040 0.00000 0.00585 0.00861 2.08799 R18 2.07973 0.00020 0.00000 -0.00422 -0.00214 2.07759 R19 2.08088 0.00095 0.00000 0.00361 0.00412 2.08500 R20 2.07448 0.00001 0.00000 0.00325 0.00325 2.07773 A1 2.09726 -0.00006 0.00000 0.00859 0.00741 2.10467 A2 2.07720 0.00103 0.00000 0.01711 0.01775 2.09495 A3 1.90698 -0.00112 0.00000 -0.00158 -0.00552 1.90146 A4 2.01244 -0.00063 0.00000 -0.00820 -0.00838 2.00407 A5 1.57495 0.00066 0.00000 -0.05399 -0.05208 1.52287 A6 1.33413 0.00041 0.00000 -0.00240 0.00004 1.33417 A7 1.63007 -0.00036 0.00000 0.01452 0.01612 1.64618 A8 2.11543 -0.00013 0.00000 0.00939 0.00728 2.12271 A9 2.10066 0.00008 0.00000 -0.01589 -0.01523 2.08543 A10 2.09395 -0.00008 0.00000 -0.00314 -0.00442 2.08953 A11 1.93351 -0.00127 0.00000 -0.03347 -0.03450 1.89901 A12 1.76990 -0.00036 0.00000 0.03609 0.03528 1.80518 A13 2.35117 -0.00106 0.00000 -0.03512 -0.04128 2.30989 A14 2.01282 -0.00023 0.00000 0.00885 0.00928 2.02210 A15 1.59402 0.00050 0.00000 0.02935 0.02775 1.62177 A16 1.27343 0.00010 0.00000 -0.01881 -0.01616 1.25727 A17 1.42710 0.00063 0.00000 0.07455 0.07639 1.50349 A18 1.64231 0.00035 0.00000 -0.09085 -0.08996 1.55235 A19 1.53327 0.00140 0.00000 0.03441 0.03652 1.56979 A20 2.00435 0.00082 0.00000 -0.00122 -0.00239 2.00196 A21 1.25953 0.00085 0.00000 -0.01421 -0.01007 1.24946 A22 2.43173 0.00022 0.00000 0.08804 0.08679 2.51852 A23 1.09587 -0.00132 0.00000 -0.01518 -0.01221 1.08366 A24 0.76650 -0.00026 0.00000 -0.00959 -0.00918 0.75732 A25 0.79891 -0.00033 0.00000 0.00766 0.01063 0.80954 A26 1.50044 -0.00095 0.00000 -0.00381 -0.00148 1.49896 A27 2.07118 -0.00080 0.00000 -0.00797 -0.00865 2.06254 A28 2.08929 0.00063 0.00000 -0.00073 -0.00112 2.08817 A29 2.11191 0.00014 0.00000 0.00447 0.00496 2.11687 A30 2.06355 0.00032 0.00000 0.01121 0.01038 2.07393 A31 2.11713 -0.00021 0.00000 -0.01650 -0.01547 2.10166 A32 2.08850 -0.00011 0.00000 0.00201 0.00140 2.08989 A33 1.73831 0.00030 0.00000 0.01404 0.01185 1.75016 A34 2.11548 0.00041 0.00000 0.01582 0.01675 2.13223 A35 2.08866 0.00058 0.00000 0.01819 0.01625 2.10491 A36 2.00542 -0.00082 0.00000 -0.01643 -0.01630 1.98912 A37 1.69721 0.00252 0.00000 0.01716 0.01463 1.71185 A38 1.81252 -0.00161 0.00000 -0.03561 -0.03459 1.77794 A39 2.10931 0.00059 0.00000 -0.00493 -0.00663 2.10268 A40 2.11471 -0.00147 0.00000 -0.02859 -0.02891 2.08580 A41 1.99037 0.00056 0.00000 0.01080 0.01071 2.00108 A42 1.41434 0.00036 0.00000 -0.02467 -0.02651 1.38783 D1 -0.08053 0.00054 0.00000 -0.06228 -0.06232 -0.14285 D2 2.63385 -0.00013 0.00000 -0.08741 -0.08672 2.54712 D3 -1.90512 0.00076 0.00000 -0.06766 -0.06575 -1.97087 D4 -1.42108 0.00062 0.00000 -0.05933 -0.06126 -1.48233 D5 -2.00500 0.00041 0.00000 -0.13556 -0.13201 -2.13701 D6 -2.74361 -0.00008 0.00000 -0.10086 -0.10159 -2.84520 D7 -0.02923 -0.00075 0.00000 -0.12600 -0.12599 -0.15522 D8 1.71499 0.00013 0.00000 -0.10624 -0.10502 1.60997 D9 2.19903 -0.00001 0.00000 -0.09792 -0.10053 2.09851 D10 1.61511 -0.00021 0.00000 -0.17415 -0.17128 1.44383 D11 1.69998 0.00059 0.00000 -0.12683 -0.12745 1.57252 D12 -1.86883 -0.00008 0.00000 -0.15197 -0.15186 -2.02069 D13 -0.12461 0.00080 0.00000 -0.13221 -0.13088 -0.25549 D14 0.35943 0.00066 0.00000 -0.12389 -0.12639 0.23304 D15 -0.22449 0.00046 0.00000 -0.20012 -0.19715 -0.42164 D16 1.01436 0.00060 0.00000 0.12191 0.12317 1.13753 D17 -3.09322 -0.00054 0.00000 0.08611 0.08664 -3.00657 D18 -3.13502 0.00055 0.00000 0.10840 0.10956 -3.02546 D19 -0.95941 -0.00058 0.00000 0.07261 0.07303 -0.88638 D20 -1.12147 -0.00005 0.00000 0.09701 0.09793 -1.02353 D21 1.05414 -0.00118 0.00000 0.06121 0.06141 1.11555 D22 -0.80774 0.00095 0.00000 0.11752 0.11793 -0.68981 D23 -2.96036 0.00098 0.00000 0.13059 0.13167 -2.82870 D24 1.31051 0.00122 0.00000 0.12235 0.12131 1.43182 D25 -1.32109 0.00113 0.00000 0.01352 0.01525 -1.30584 D26 -3.03933 -0.00008 0.00000 0.07468 0.07324 -2.96609 D27 0.83789 -0.00053 0.00000 0.09849 0.10192 0.93981 D28 1.68372 -0.00036 0.00000 -0.00401 -0.00491 1.67880 D29 2.17332 0.00036 0.00000 -0.00569 -0.00621 2.16711 D30 1.82259 -0.00060 0.00000 -0.00745 -0.01013 1.81246 D31 0.02205 -0.00058 0.00000 -0.04997 -0.05001 -0.02795 D32 2.98396 -0.00058 0.00000 -0.07056 -0.07181 2.91215 D33 -2.96166 -0.00043 0.00000 -0.01919 -0.01826 -2.97992 D34 0.00024 -0.00043 0.00000 -0.03978 -0.04006 -0.03982 D35 -1.95558 0.00062 0.00000 0.01908 0.01818 -1.93741 D36 2.71113 -0.00027 0.00000 -0.01470 -0.01419 2.69694 D37 -0.00720 -0.00053 0.00000 -0.05891 -0.05987 -0.06707 D38 1.02651 0.00034 0.00000 -0.01266 -0.01469 1.01182 D39 -0.58996 -0.00055 0.00000 -0.04643 -0.04706 -0.63702 D40 2.97489 -0.00081 0.00000 -0.09064 -0.09273 2.88216 D41 -1.07123 -0.00056 0.00000 -0.01572 -0.01413 -1.08537 D42 0.54568 0.00100 0.00000 0.08918 0.09031 0.63599 D43 -3.00908 0.00019 0.00000 0.02651 0.02819 -2.98089 D44 1.88814 -0.00052 0.00000 -0.03570 -0.03525 1.85289 D45 -2.77813 0.00104 0.00000 0.06919 0.06920 -2.70893 D46 -0.04970 0.00024 0.00000 0.00652 0.00708 -0.04263 D47 -1.27529 -0.00184 0.00000 -0.08990 -0.08953 -1.36482 D48 2.25200 -0.00064 0.00000 -0.02288 -0.02165 2.23035 Item Value Threshold Converged? Maximum Force 0.006935 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.239997 0.001800 NO RMS Displacement 0.064199 0.001200 NO Predicted change in Energy=-1.299225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536203 2.582923 0.660192 2 6 0 -0.007403 3.852794 0.481984 3 1 0 0.527478 1.850206 -0.160044 4 1 0 0.597847 2.147393 1.667296 5 1 0 -0.325373 4.170162 -0.523654 6 1 0 -0.506392 4.356106 1.324519 7 6 0 2.360341 4.781869 1.579085 8 1 0 2.422613 5.308127 2.545010 9 6 0 2.876738 3.492009 1.499042 10 1 0 3.351436 3.053599 2.391200 11 6 0 1.589374 5.312443 0.558556 12 1 0 1.792924 5.096361 -0.505738 13 1 0 0.989797 6.219097 0.723470 14 6 0 2.589704 2.689290 0.410256 15 1 0 2.507267 3.125102 -0.599998 16 1 0 2.875176 1.627691 0.429884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392781 0.000000 3 H 1.099881 2.169945 0.000000 4 H 1.098975 2.163259 1.852686 0.000000 5 H 2.159429 1.101424 2.498352 3.121569 0.000000 6 H 2.161600 1.100989 3.090688 2.493041 1.866303 7 C 3.001201 2.770022 3.870221 3.170904 3.465365 8 H 3.812849 3.504148 4.781849 3.753717 4.273534 9 C 2.647303 3.079423 3.311663 2.651348 3.847688 10 H 3.338182 3.945329 3.991459 2.987892 4.823071 11 C 2.927418 2.164748 3.692031 3.497138 2.478354 12 H 3.042386 2.400673 3.501197 3.853141 2.312001 13 H 3.664903 2.579169 4.481244 4.198000 2.735530 14 C 2.071388 2.846727 2.298278 2.416877 3.400418 15 H 2.401485 2.832630 2.395514 3.121286 3.020237 16 H 2.536988 3.641849 2.430888 2.643389 4.197250 6 7 8 9 10 6 H 0.000000 7 C 2.909336 0.000000 8 H 3.312856 1.101743 0.000000 9 C 3.496097 1.391694 2.144426 0.000000 10 H 4.209177 2.151446 2.443208 1.101584 0.000000 11 C 2.427656 1.384694 2.154137 2.419876 3.400856 12 H 3.030622 2.183426 3.122245 2.787066 3.872219 13 H 2.463854 2.162427 2.490148 3.405741 4.287079 14 C 3.633175 2.407832 3.382810 1.382823 2.153391 15 H 3.781703 2.741326 3.829340 2.162660 3.108858 16 H 4.436173 3.396257 4.268979 2.149135 2.471193 11 12 13 14 15 11 C 0.000000 12 H 1.104918 0.000000 13 H 1.099414 1.848378 0.000000 14 C 2.811331 2.695903 3.888103 0.000000 15 H 2.639931 2.098817 3.691489 1.103332 0.000000 16 H 3.904771 3.752110 4.972108 1.099488 1.854253 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 1.435419 -0.632759 -0.338399 2 6 0 1.465009 0.749606 -0.170978 3 1 0 2.013271 -1.289763 0.328063 4 1 0 1.203791 -1.062727 -1.322890 5 1 0 1.960877 1.177996 0.714308 6 1 0 1.402013 1.407558 -1.051495 7 6 0 -1.297430 0.607544 -0.318541 8 1 0 -1.890842 1.053283 -1.132799 9 6 0 -1.206489 -0.779728 -0.255133 10 1 0 -1.749430 -1.382242 -1.000572 11 6 0 -0.493295 1.417512 0.465484 12 1 0 -0.213604 1.145004 1.499097 13 1 0 -0.393093 2.489632 0.243605 14 6 0 -0.270853 -1.383238 0.564964 15 1 0 -0.020510 -0.944390 1.545822 16 1 0 -0.106635 -2.467974 0.492481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3918136 3.8541526 2.4717776 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2500873820 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113437605608 A.U. after 16 cycles Convg = 0.4394D-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 0.002617184 0.006513690 -0.004717775 2 6 0.006756451 -0.004426135 0.002354963 3 1 -0.002734953 -0.000047710 -0.001387600 4 1 -0.002050088 0.000003561 0.000793915 5 1 0.000511012 0.000163307 0.002213111 6 1 0.002461798 0.000530357 -0.001468033 7 6 -0.003440755 0.004581084 -0.000575650 8 1 0.000160475 0.000994648 -0.000148132 9 6 0.001429259 0.001073528 0.003557655 10 1 0.000595866 0.000283721 -0.000101311 11 6 -0.007409133 -0.004260776 -0.002452489 12 1 0.000160617 -0.000824139 0.003964058 13 1 0.002329529 0.000656311 0.000769880 14 6 0.000406451 -0.003463495 -0.003431319 15 1 -0.001514533 -0.001311836 0.000892724 16 1 -0.000279179 -0.000466117 -0.000263996 ------------------------------------------------------------------- Cartesian Forces: Max 0.007409133 RMS 0.002707170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006453159 RMS 0.001395009 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06577 -0.00147 0.00787 0.00908 0.01019 Eigenvalues --- 0.01135 0.01389 0.01550 0.01796 0.01870 Eigenvalues --- 0.01974 0.02400 0.02849 0.03050 0.03126 Eigenvalues --- 0.03250 0.03748 0.04209 0.04717 0.05173 Eigenvalues --- 0.05920 0.06073 0.06742 0.08215 0.09346 Eigenvalues --- 0.09854 0.13046 0.14658 0.26969 0.30750 Eigenvalues --- 0.30806 0.30873 0.32124 0.32981 0.33789 Eigenvalues --- 0.36848 0.40307 0.40612 0.41179 0.45355 Eigenvalues --- 0.60131 0.72623 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.54475 0.44437 0.20284 0.19384 -0.17762 A42 D36 D39 D26 D48 1 0.16241 0.16038 0.15800 -0.14801 -0.14205 RFO step: Lambda0=4.442332953D-05 Lambda=-2.37499991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07128635 RMS(Int)= 0.00438130 Iteration 2 RMS(Cart)= 0.00409678 RMS(Int)= 0.00226798 Iteration 3 RMS(Cart)= 0.00001652 RMS(Int)= 0.00226792 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00226792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63198 -0.00645 0.00000 -0.01316 -0.01240 2.61958 R2 2.07847 0.00109 0.00000 0.00035 0.00035 2.07882 R3 2.07676 0.00061 0.00000 0.00082 0.00082 2.07758 R4 3.91436 0.00023 0.00000 0.05710 0.05887 3.97322 R5 4.53815 -0.00058 0.00000 -0.06055 -0.05890 4.47925 R6 2.08139 -0.00212 0.00000 -0.00170 -0.00170 2.07969 R7 2.08057 -0.00200 0.00000 -0.00145 -0.00145 2.07912 R8 4.09078 -0.00381 0.00000 -0.05465 -0.05713 4.03365 R9 4.53661 -0.00232 0.00000 -0.04516 -0.04645 4.49017 R10 4.87392 0.00048 0.00000 -0.00175 -0.00089 4.87303 R11 5.35289 -0.00132 0.00000 0.09264 0.08851 5.44140 R12 2.08199 0.00035 0.00000 0.00002 0.00002 2.08202 R13 2.62992 0.00344 0.00000 0.00505 0.00627 2.63619 R14 2.61669 -0.00255 0.00000 -0.00347 -0.00279 2.61391 R15 2.08169 0.00006 0.00000 0.00023 0.00023 2.08192 R16 2.61316 0.00546 0.00000 -0.00207 -0.00150 2.61166 R17 2.08799 -0.00193 0.00000 -0.00959 -0.00651 2.08149 R18 2.07759 -0.00145 0.00000 -0.00379 -0.00221 2.07538 R19 2.08500 -0.00109 0.00000 -0.00363 -0.00296 2.08203 R20 2.07773 0.00037 0.00000 -0.00105 -0.00105 2.07668 A1 2.10467 -0.00064 0.00000 -0.00581 -0.00557 2.09911 A2 2.09495 -0.00117 0.00000 -0.00048 -0.00058 2.09437 A3 1.90146 0.00062 0.00000 0.02001 0.01411 1.91557 A4 2.00407 0.00116 0.00000 0.00334 0.00356 2.00762 A5 1.52287 0.00090 0.00000 0.03207 0.03381 1.55667 A6 1.33417 0.00021 0.00000 -0.03484 -0.03188 1.30229 A7 1.64618 0.00029 0.00000 -0.04497 -0.04141 1.60477 A8 2.12271 0.00009 0.00000 -0.03726 -0.03963 2.08309 A9 2.08543 -0.00062 0.00000 0.00517 0.00688 2.09231 A10 2.08953 0.00063 0.00000 0.00532 0.00295 2.09248 A11 1.89901 0.00233 0.00000 0.01928 0.01541 1.91442 A12 1.80518 0.00054 0.00000 -0.05463 -0.05584 1.74934 A13 2.30989 0.00188 0.00000 0.03970 0.02987 2.33976 A14 2.02210 -0.00003 0.00000 -0.00840 -0.00743 2.01467 A15 1.62177 -0.00092 0.00000 -0.03086 -0.03100 1.59077 A16 1.25727 0.00022 0.00000 0.01700 0.02022 1.27749 A17 1.50349 -0.00080 0.00000 -0.08689 -0.08440 1.41909 A18 1.55235 -0.00022 0.00000 0.10337 0.10365 1.65600 A19 1.56979 -0.00149 0.00000 0.00409 0.00756 1.57735 A20 2.00196 -0.00101 0.00000 0.03759 0.03694 2.03890 A21 1.24946 -0.00097 0.00000 0.04645 0.05148 1.30094 A22 2.51852 -0.00008 0.00000 -0.07816 -0.08026 2.43826 A23 1.08366 0.00170 0.00000 -0.01035 -0.00683 1.07683 A24 0.75732 0.00011 0.00000 0.00283 0.00373 0.76105 A25 0.80954 0.00046 0.00000 -0.02044 -0.01628 0.79326 A26 1.49896 0.00114 0.00000 -0.01461 -0.01069 1.48827 A27 2.06254 0.00077 0.00000 0.00345 0.00266 2.06519 A28 2.08817 -0.00083 0.00000 0.00068 0.00022 2.08839 A29 2.11687 0.00008 0.00000 -0.00204 -0.00108 2.11579 A30 2.07393 0.00015 0.00000 -0.00369 -0.00442 2.06951 A31 2.10166 -0.00093 0.00000 0.00692 0.00767 2.10933 A32 2.08989 0.00077 0.00000 0.00001 -0.00040 2.08949 A33 1.75016 -0.00022 0.00000 -0.00648 -0.00934 1.74082 A34 2.13223 -0.00193 0.00000 -0.01323 -0.01108 2.12115 A35 2.10491 -0.00174 0.00000 -0.00450 -0.00655 2.09837 A36 1.98912 0.00251 0.00000 0.00871 0.00893 1.99805 A37 1.71185 -0.00132 0.00000 0.02203 0.01796 1.72980 A38 1.77794 0.00081 0.00000 -0.00291 -0.00017 1.77777 A39 2.10268 0.00014 0.00000 0.00372 0.00517 2.10785 A40 2.08580 0.00105 0.00000 0.00866 0.00867 2.09447 A41 2.00108 -0.00090 0.00000 0.00547 0.00339 2.00448 A42 1.38783 -0.00094 0.00000 -0.00372 -0.00615 1.38168 D1 -0.14285 -0.00068 0.00000 0.09913 0.09898 -0.04387 D2 2.54712 -0.00074 0.00000 0.10218 0.10310 2.65022 D3 -1.97087 -0.00078 0.00000 0.12221 0.12406 -1.84680 D4 -1.48233 -0.00115 0.00000 0.10759 0.10503 -1.37731 D5 -2.13701 -0.00047 0.00000 0.19951 0.20352 -1.93350 D6 -2.84520 0.00075 0.00000 0.10601 0.10481 -2.74039 D7 -0.15522 0.00068 0.00000 0.10906 0.10893 -0.04629 D8 1.60997 0.00064 0.00000 0.12909 0.12989 1.73987 D9 2.09851 0.00027 0.00000 0.11447 0.11085 2.20936 D10 1.44383 0.00095 0.00000 0.20639 0.20935 1.65317 D11 1.57252 0.00057 0.00000 0.14932 0.14783 1.72035 D12 -2.02069 0.00050 0.00000 0.15237 0.15195 -1.86874 D13 -0.25549 0.00046 0.00000 0.17240 0.17291 -0.08258 D14 0.23304 0.00009 0.00000 0.15778 0.15387 0.38692 D15 -0.42164 0.00077 0.00000 0.24970 0.25237 -0.16927 D16 1.13753 -0.00141 0.00000 -0.15649 -0.15705 0.98048 D17 -3.00657 -0.00049 0.00000 -0.14065 -0.14157 3.13504 D18 -3.02546 -0.00165 0.00000 -0.14765 -0.14718 3.11055 D19 -0.88638 -0.00074 0.00000 -0.13181 -0.13169 -1.01807 D20 -1.02353 -0.00044 0.00000 -0.14153 -0.14169 -1.16523 D21 1.11555 0.00047 0.00000 -0.12568 -0.12621 0.98934 D22 -0.68981 -0.00174 0.00000 -0.14643 -0.14533 -0.83514 D23 -2.82870 -0.00130 0.00000 -0.14396 -0.14338 -2.97208 D24 1.43182 -0.00117 0.00000 -0.13505 -0.13563 1.29619 D25 -1.30584 -0.00093 0.00000 -0.01107 -0.00941 -1.31526 D26 -2.96609 -0.00037 0.00000 -0.07418 -0.07596 -3.04205 D27 0.93981 0.00024 0.00000 -0.14997 -0.14381 0.79600 D28 1.67880 0.00065 0.00000 0.01522 0.01476 1.69357 D29 2.16711 -0.00110 0.00000 0.01670 0.01675 2.18386 D30 1.81246 0.00043 0.00000 0.02006 0.01782 1.83028 D31 -0.02795 0.00046 0.00000 0.02251 0.02250 -0.00546 D32 2.91215 0.00048 0.00000 0.04073 0.03914 2.95129 D33 -2.97992 0.00041 0.00000 0.00981 0.01132 -2.96860 D34 -0.03982 0.00042 0.00000 0.02802 0.02797 -0.01185 D35 -1.93741 -0.00072 0.00000 0.01019 0.00938 -1.92803 D36 2.69694 -0.00134 0.00000 0.01261 0.01329 2.71024 D37 -0.06707 0.00185 0.00000 0.03954 0.03798 -0.02909 D38 1.01182 -0.00049 0.00000 0.02336 0.02096 1.03278 D39 -0.63702 -0.00111 0.00000 0.02579 0.02487 -0.61214 D40 2.88216 0.00207 0.00000 0.05271 0.04956 2.93172 D41 -1.08537 0.00118 0.00000 0.02377 0.02667 -1.05870 D42 0.63599 0.00025 0.00000 -0.03391 -0.03239 0.60360 D43 -2.98089 0.00071 0.00000 0.01009 0.01198 -2.96891 D44 1.85289 0.00112 0.00000 0.04173 0.04306 1.89595 D45 -2.70893 0.00019 0.00000 -0.01595 -0.01601 -2.72493 D46 -0.04263 0.00065 0.00000 0.02806 0.02837 -0.01426 D47 -1.36482 0.00102 0.00000 0.04187 0.04210 -1.32271 D48 2.23035 0.00010 0.00000 -0.00097 -0.00145 2.22891 Item Value Threshold Converged? Maximum Force 0.006453 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.281691 0.001800 NO RMS Displacement 0.072605 0.001200 NO Predicted change in Energy=-1.845751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525205 2.579217 0.586898 2 6 0 -0.005005 3.859198 0.540715 3 1 0 0.512607 1.941131 -0.309109 4 1 0 0.572558 2.038013 1.542697 5 1 0 -0.402784 4.254033 -0.406405 6 1 0 -0.417811 4.314913 1.453076 7 6 0 2.348171 4.802132 1.561523 8 1 0 2.415878 5.367492 2.504735 9 6 0 2.871345 3.509438 1.525610 10 1 0 3.336779 3.103807 2.438073 11 6 0 1.576581 5.292534 0.523520 12 1 0 1.776832 5.015899 -0.523676 13 1 0 1.012119 6.226417 0.647546 14 6 0 2.621440 2.673149 0.454081 15 1 0 2.534785 3.076508 -0.567524 16 1 0 2.899031 1.611291 0.509300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386221 0.000000 3 H 1.100064 2.160811 0.000000 4 H 1.099407 2.157375 1.855308 0.000000 5 H 2.157040 1.100526 2.489361 3.108221 0.000000 6 H 2.156892 1.100221 3.099324 2.484580 1.860538 7 C 3.035532 2.732876 3.879934 3.285348 3.426501 8 H 3.876496 3.463091 4.824946 3.925401 4.202307 9 C 2.692743 3.060349 3.374823 2.729433 3.873890 10 H 3.406903 3.916389 4.107891 3.094920 4.837189 11 C 2.910584 2.134517 3.613477 3.555094 2.420978 12 H 2.955904 2.376095 3.331442 3.819422 2.311908 13 H 3.680059 2.578697 4.419093 4.305490 2.646330 14 C 2.102538 2.883129 2.359128 2.405494 3.519312 15 H 2.370317 2.879467 2.333466 3.062979 3.168886 16 H 2.564752 3.672533 2.544328 2.581177 4.327190 6 7 8 9 10 6 H 0.000000 7 C 2.810658 0.000000 8 H 3.200578 1.101755 0.000000 9 C 3.387122 1.395011 2.149069 0.000000 10 H 4.066194 2.151741 2.444743 1.101704 0.000000 11 C 2.407782 1.383220 2.152963 2.420750 3.399166 12 H 3.035686 2.172598 3.115008 2.768928 3.855060 13 H 2.519410 2.156149 2.481420 3.407300 4.284941 14 C 3.595890 2.415300 3.392186 1.382031 2.152534 15 H 3.786066 2.746897 3.834256 2.163772 3.110876 16 H 4.381977 3.404715 4.280683 2.153280 2.477780 11 12 13 14 15 11 C 0.000000 12 H 1.101475 0.000000 13 H 1.098243 1.849838 0.000000 14 C 2.820945 2.675417 3.905517 0.000000 15 H 2.649397 2.082704 3.703625 1.101764 0.000000 16 H 3.911601 3.730647 4.987879 1.098930 1.854476 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 1.454476 -0.667221 -0.278812 2 6 0 1.457324 0.717988 -0.225928 3 1 0 2.012716 -1.251775 0.467382 4 1 0 1.278710 -1.180436 -1.235061 5 1 0 1.985903 1.234441 0.589571 6 1 0 1.327074 1.302185 -1.149094 7 6 0 -1.274058 0.662893 -0.297499 8 1 0 -1.869566 1.159060 -1.080478 9 6 0 -1.237500 -0.731495 -0.277488 10 1 0 -1.808325 -1.284587 -1.040378 11 6 0 -0.426636 1.413915 0.496942 12 1 0 -0.131876 1.077526 1.503523 13 1 0 -0.326536 2.494911 0.330907 14 6 0 -0.340577 -1.405529 0.529492 15 1 0 -0.057302 -1.003809 1.515524 16 1 0 -0.208974 -2.490825 0.417862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3849282 3.8531669 2.4573996 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2110467320 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111844831176 A.U. after 14 cycles Convg = 0.3918D-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 0.000433107 0.002258713 -0.000884586 2 6 0.002223577 -0.001792173 0.000701280 3 1 -0.000856317 0.000198822 -0.000566304 4 1 -0.000664964 0.000017363 0.000350654 5 1 0.000395425 0.000013384 0.000669792 6 1 0.000745425 0.000125567 -0.000585917 7 6 -0.001756685 0.002399971 -0.000514271 8 1 -0.000056300 0.000350553 -0.000025921 9 6 0.000483794 -0.000473440 0.001178938 10 1 0.000326880 0.000119107 -0.000070198 11 6 -0.001887322 -0.001844425 -0.000053332 12 1 0.000186506 -0.000205964 0.000858174 13 1 0.000438620 0.000594053 0.000368998 14 6 0.000184323 -0.000917529 -0.001467510 15 1 0.000075943 -0.000754042 0.000034998 16 1 -0.000272013 -0.000089960 0.000005205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399971 RMS 0.000927122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002399207 RMS 0.000514548 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06624 0.00109 0.00688 0.00857 0.01008 Eigenvalues --- 0.01124 0.01388 0.01528 0.01803 0.01885 Eigenvalues --- 0.01988 0.02390 0.02864 0.03045 0.03130 Eigenvalues --- 0.03383 0.04042 0.04202 0.04753 0.05192 Eigenvalues --- 0.05972 0.06136 0.06760 0.08371 0.09370 Eigenvalues --- 0.09904 0.13218 0.14706 0.27282 0.30780 Eigenvalues --- 0.30866 0.30954 0.32227 0.33096 0.33825 Eigenvalues --- 0.37058 0.40319 0.40628 0.41184 0.45485 Eigenvalues --- 0.60426 0.72637 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.54609 0.43838 0.20895 0.19643 -0.18097 D36 D39 A42 D26 D48 1 0.15998 0.15840 0.15815 -0.15225 -0.14152 RFO step: Lambda0=2.439287513D-06 Lambda=-3.97708607D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02879421 RMS(Int)= 0.00063297 Iteration 2 RMS(Cart)= 0.00063249 RMS(Int)= 0.00033489 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00033489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61958 -0.00240 0.00000 -0.00576 -0.00563 2.61395 R2 2.07882 0.00036 0.00000 0.00098 0.00098 2.07980 R3 2.07758 0.00027 0.00000 0.00119 0.00119 2.07877 R4 3.97322 -0.00001 0.00000 0.02801 0.02816 4.00138 R5 4.47925 0.00012 0.00000 0.02180 0.02210 4.50135 R6 2.07969 -0.00071 0.00000 -0.00049 -0.00049 2.07920 R7 2.07912 -0.00071 0.00000 -0.00139 -0.00139 2.07773 R8 4.03365 -0.00135 0.00000 -0.03127 -0.03162 4.00204 R9 4.49017 -0.00060 0.00000 -0.01457 -0.01478 4.47539 R10 4.87303 0.00024 0.00000 -0.00340 -0.00329 4.86975 R11 5.44140 -0.00020 0.00000 0.08361 0.08304 5.52444 R12 2.08202 0.00015 0.00000 0.00020 0.00020 2.08222 R13 2.63619 0.00187 0.00000 0.00750 0.00761 2.64380 R14 2.61391 -0.00141 0.00000 -0.00450 -0.00458 2.60933 R15 2.08192 0.00004 0.00000 0.00017 0.00017 2.08209 R16 2.61166 0.00174 0.00000 0.00075 0.00094 2.61260 R17 2.08149 -0.00023 0.00000 -0.00052 -0.00011 2.08138 R18 2.07538 -0.00011 0.00000 0.00136 0.00154 2.07692 R19 2.08203 -0.00049 0.00000 0.00082 0.00118 2.08321 R20 2.07668 0.00002 0.00000 0.00040 0.00040 2.07708 A1 2.09911 -0.00034 0.00000 -0.00833 -0.00831 2.09080 A2 2.09437 -0.00038 0.00000 -0.00251 -0.00255 2.09182 A3 1.91557 0.00025 0.00000 0.00077 0.00003 1.91560 A4 2.00762 0.00049 0.00000 0.00795 0.00800 2.01562 A5 1.55667 0.00026 0.00000 0.01823 0.01837 1.57504 A6 1.30229 0.00002 0.00000 -0.01284 -0.01187 1.29042 A7 1.60477 0.00012 0.00000 -0.01039 -0.00987 1.59490 A8 2.08309 -0.00003 0.00000 -0.01764 -0.01820 2.06489 A9 2.09231 -0.00027 0.00000 0.00014 0.00030 2.09261 A10 2.09248 0.00023 0.00000 0.00330 0.00313 2.09561 A11 1.91442 0.00086 0.00000 0.00884 0.00827 1.92269 A12 1.74934 0.00025 0.00000 -0.01942 -0.01960 1.72974 A13 2.33976 0.00075 0.00000 0.01261 0.01118 2.35094 A14 2.01467 0.00003 0.00000 -0.00147 -0.00142 2.01326 A15 1.59077 -0.00036 0.00000 -0.02063 -0.02070 1.57006 A16 1.27749 0.00000 0.00000 0.00003 0.00040 1.27789 A17 1.41909 -0.00029 0.00000 -0.03731 -0.03700 1.38209 A18 1.65600 -0.00012 0.00000 0.03117 0.03143 1.68742 A19 1.57735 -0.00052 0.00000 0.00621 0.00669 1.58404 A20 2.03890 -0.00036 0.00000 0.01551 0.01539 2.05429 A21 1.30094 -0.00040 0.00000 0.02149 0.02200 1.32293 A22 2.43826 0.00004 0.00000 -0.02417 -0.02463 2.41362 A23 1.07683 0.00072 0.00000 0.00344 0.00393 1.08076 A24 0.76105 0.00015 0.00000 0.00292 0.00304 0.76409 A25 0.79326 0.00025 0.00000 -0.00164 -0.00104 0.79222 A26 1.48827 0.00059 0.00000 0.00261 0.00315 1.49142 A27 2.06519 0.00033 0.00000 0.00163 0.00156 2.06676 A28 2.08839 -0.00031 0.00000 0.00057 0.00057 2.08896 A29 2.11579 -0.00003 0.00000 -0.00212 -0.00208 2.11371 A30 2.06951 0.00006 0.00000 -0.00310 -0.00329 2.06622 A31 2.10933 -0.00031 0.00000 0.00616 0.00646 2.11579 A32 2.08949 0.00024 0.00000 -0.00158 -0.00176 2.08773 A33 1.74082 -0.00019 0.00000 -0.00854 -0.00893 1.73189 A34 2.12115 -0.00055 0.00000 -0.00489 -0.00463 2.11652 A35 2.09837 -0.00062 0.00000 -0.00519 -0.00548 2.09288 A36 1.99805 0.00079 0.00000 0.00561 0.00563 2.00368 A37 1.72980 -0.00071 0.00000 -0.00190 -0.00252 1.72729 A38 1.77777 0.00025 0.00000 -0.01093 -0.01043 1.76735 A39 2.10785 0.00021 0.00000 0.01560 0.01600 2.12385 A40 2.09447 0.00032 0.00000 -0.00487 -0.00505 2.08943 A41 2.00448 -0.00041 0.00000 -0.00424 -0.00456 1.99991 A42 1.38168 -0.00050 0.00000 -0.02716 -0.02739 1.35429 D1 -0.04387 -0.00024 0.00000 0.02584 0.02585 -0.01802 D2 2.65022 -0.00027 0.00000 0.03045 0.03062 2.68085 D3 -1.84680 -0.00023 0.00000 0.04576 0.04619 -1.80061 D4 -1.37731 -0.00036 0.00000 0.03643 0.03616 -1.34115 D5 -1.93350 -0.00012 0.00000 0.07633 0.07695 -1.85655 D6 -2.74039 0.00022 0.00000 0.03127 0.03110 -2.70929 D7 -0.04629 0.00020 0.00000 0.03588 0.03587 -0.01042 D8 1.73987 0.00024 0.00000 0.05119 0.05144 1.79130 D9 2.20936 0.00010 0.00000 0.04187 0.04140 2.25076 D10 1.65317 0.00034 0.00000 0.08177 0.08219 1.73537 D11 1.72035 0.00009 0.00000 0.04520 0.04486 1.76521 D12 -1.86874 0.00006 0.00000 0.04981 0.04963 -1.81911 D13 -0.08258 0.00010 0.00000 0.06512 0.06520 -0.01738 D14 0.38692 -0.00003 0.00000 0.05580 0.05516 0.44208 D15 -0.16927 0.00021 0.00000 0.09570 0.09596 -0.07331 D16 0.98048 -0.00033 0.00000 -0.05916 -0.05907 0.92141 D17 3.13504 -0.00016 0.00000 -0.06869 -0.06872 3.06632 D18 3.11055 -0.00053 0.00000 -0.06046 -0.06035 3.05020 D19 -1.01807 -0.00036 0.00000 -0.06998 -0.07000 -1.08807 D20 -1.16523 -0.00004 0.00000 -0.05194 -0.05188 -1.21711 D21 0.98934 0.00013 0.00000 -0.06147 -0.06154 0.92780 D22 -0.83514 -0.00068 0.00000 -0.05827 -0.05818 -0.89332 D23 -2.97208 -0.00045 0.00000 -0.05164 -0.05150 -3.02357 D24 1.29619 -0.00045 0.00000 -0.04998 -0.04986 1.24633 D25 -1.31526 -0.00041 0.00000 -0.00520 -0.00486 -1.32011 D26 -3.04205 -0.00009 0.00000 -0.03880 -0.03889 -3.08095 D27 0.79600 0.00002 0.00000 -0.05877 -0.05820 0.73779 D28 1.69357 0.00019 0.00000 0.00123 0.00125 1.69482 D29 2.18386 -0.00039 0.00000 -0.00104 -0.00097 2.18289 D30 1.83028 0.00014 0.00000 0.00160 0.00129 1.83156 D31 -0.00546 0.00009 0.00000 0.00234 0.00228 -0.00317 D32 2.95129 0.00009 0.00000 0.01127 0.01099 2.96228 D33 -2.96860 0.00013 0.00000 0.00177 0.00189 -2.96671 D34 -0.01185 0.00012 0.00000 0.01070 0.01060 -0.00125 D35 -1.92803 -0.00019 0.00000 0.00996 0.00980 -1.91823 D36 2.71024 -0.00040 0.00000 0.00785 0.00789 2.71813 D37 -0.02909 0.00056 0.00000 0.01972 0.01950 -0.00958 D38 1.03278 -0.00016 0.00000 0.01064 0.01029 1.04307 D39 -0.61214 -0.00036 0.00000 0.00853 0.00839 -0.60376 D40 2.93172 0.00059 0.00000 0.02040 0.02000 2.95172 D41 -1.05870 0.00034 0.00000 0.00914 0.00958 -1.04912 D42 0.60360 0.00018 0.00000 0.00918 0.00927 0.61287 D43 -2.96891 0.00039 0.00000 0.02550 0.02570 -2.94321 D44 1.89595 0.00032 0.00000 0.01803 0.01824 1.91420 D45 -2.72493 0.00015 0.00000 0.01806 0.01794 -2.70699 D46 -0.01426 0.00036 0.00000 0.03438 0.03437 0.02011 D47 -1.32271 0.00040 0.00000 0.01184 0.01162 -1.31109 D48 2.22891 0.00004 0.00000 -0.00323 -0.00358 2.22533 Item Value Threshold Converged? Maximum Force 0.002399 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.101312 0.001800 NO RMS Displacement 0.028805 0.001200 NO Predicted change in Energy=-2.192206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522808 2.579717 0.562467 2 6 0 0.001587 3.860989 0.568225 3 1 0 0.499690 1.984087 -0.362721 4 1 0 0.563722 2.001019 1.497088 5 1 0 -0.418529 4.286313 -0.355456 6 1 0 -0.379985 4.296309 1.502981 7 6 0 2.337263 4.811377 1.553657 8 1 0 2.401220 5.387165 2.490929 9 6 0 2.866544 3.516529 1.530313 10 1 0 3.329815 3.123382 2.449425 11 6 0 1.567057 5.286120 0.510583 12 1 0 1.769803 4.989921 -0.530704 13 1 0 1.014821 6.229775 0.622301 14 6 0 2.636151 2.667178 0.464053 15 1 0 2.566599 3.041998 -0.570319 16 1 0 2.899165 1.603293 0.548239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383244 0.000000 3 H 1.100583 2.153492 0.000000 4 H 1.100037 2.153664 1.860988 0.000000 5 H 2.154337 1.100265 2.478593 3.101499 0.000000 6 H 2.155525 1.099486 3.098555 2.481728 1.858863 7 C 3.042204 2.707341 3.878498 3.323666 3.393345 8 H 3.889622 3.432819 4.831157 3.978707 4.155089 9 C 2.703227 3.041750 3.396168 2.756966 3.865280 10 H 3.425707 3.893595 4.149189 3.133355 4.823882 11 C 2.901338 2.117786 3.578457 3.573760 2.385831 12 H 2.925594 2.368273 3.267483 3.807900 2.305335 13 H 3.683555 2.576958 4.388792 4.341788 2.605292 14 C 2.117440 2.894299 2.390530 2.409542 3.553063 15 H 2.382014 2.923408 2.331178 3.060936 3.241215 16 H 2.569178 3.673357 2.594674 2.552018 4.361462 6 7 8 9 10 6 H 0.000000 7 C 2.766098 0.000000 8 H 3.146603 1.101863 0.000000 9 C 3.338975 1.399041 2.153739 0.000000 10 H 4.004264 2.153343 2.447187 1.101795 0.000000 11 C 2.399073 1.380797 2.151234 2.420737 3.397625 12 H 3.039500 2.167591 3.112356 2.760709 3.846918 13 H 2.541529 2.151309 2.474645 3.408089 4.283370 14 C 3.581971 2.423667 3.400257 1.382530 2.151974 15 H 3.815000 2.773909 3.859845 2.174351 3.115763 16 H 4.349332 3.408578 4.282486 2.150815 2.471971 11 12 13 14 15 11 C 0.000000 12 H 1.101416 0.000000 13 H 1.099060 1.853822 0.000000 14 C 2.829131 2.671186 3.917378 0.000000 15 H 2.683936 2.104960 3.740626 1.102386 0.000000 16 H 3.916521 3.729454 4.996056 1.099143 1.852470 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 -1.464089 0.666754 -0.258829 2 6 0 -1.441549 -0.716245 -0.245831 3 1 0 -2.025215 1.211842 0.515316 4 1 0 -1.315141 1.207951 -1.204874 5 1 0 -1.969982 -1.265928 0.547383 6 1 0 -1.284913 -1.273474 -1.180620 7 6 0 1.265140 -0.676869 -0.290344 8 1 0 1.858420 -1.187721 -1.065683 9 6 0 1.238436 0.721910 -0.286248 10 1 0 1.814298 1.259053 -1.056840 11 6 0 0.411270 -1.409012 0.510577 12 1 0 0.114293 -1.049319 1.508346 13 1 0 0.320160 -2.494692 0.365905 14 6 0 0.356272 1.419575 0.517766 15 1 0 0.073040 1.055211 1.518901 16 1 0 0.222167 2.500401 0.369627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3690360 3.8680378 2.4589486 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2122035189 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111693840873 A.U. after 16 cycles Convg = 0.9073D-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 0.000413701 0.000139097 -0.000391021 2 6 -0.000014450 0.000577122 -0.000312591 3 1 0.000326579 -0.000097668 0.000356641 4 1 0.000149208 -0.000079398 -0.000455562 5 1 -0.000474310 -0.000125887 0.000083187 6 1 -0.000003978 -0.000003479 0.000057955 7 6 0.001728588 -0.002545164 0.000793232 8 1 0.000107982 -0.000092114 -0.000048743 9 6 -0.000417645 0.001996624 -0.000561240 10 1 -0.000145141 -0.000004207 0.000001189 11 6 -0.000747250 0.000284865 -0.001153336 12 1 0.000003459 0.000173638 0.000390114 13 1 -0.000049008 -0.000075630 -0.000203968 14 6 -0.000723476 -0.000228468 0.000090929 15 1 -0.000434022 0.000111796 0.001585890 16 1 0.000279763 -0.000031124 -0.000232677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545164 RMS 0.000673217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002062717 RMS 0.000303763 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06886 0.00045 0.00832 0.00960 0.01038 Eigenvalues --- 0.01139 0.01384 0.01503 0.01766 0.01882 Eigenvalues --- 0.02031 0.02408 0.02879 0.03092 0.03199 Eigenvalues --- 0.03422 0.04129 0.04281 0.04752 0.05199 Eigenvalues --- 0.06001 0.06164 0.06755 0.08399 0.09392 Eigenvalues --- 0.09926 0.13278 0.14690 0.27243 0.30781 Eigenvalues --- 0.30866 0.31015 0.32278 0.33077 0.33840 Eigenvalues --- 0.37201 0.40318 0.40659 0.41186 0.45517 Eigenvalues --- 0.60582 0.72613 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.53534 0.44418 0.21997 0.19973 -0.17718 D39 D36 A42 D26 D48 1 0.16581 0.16395 0.15590 -0.14896 -0.14036 RFO step: Lambda0=4.209169446D-06 Lambda=-1.54519300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752540 RMS(Int)= 0.00060587 Iteration 2 RMS(Cart)= 0.00059440 RMS(Int)= 0.00029801 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61395 0.00033 0.00000 -0.00209 -0.00201 2.61194 R2 2.07980 -0.00025 0.00000 -0.00160 -0.00160 2.07820 R3 2.07877 -0.00034 0.00000 -0.00181 -0.00181 2.07696 R4 4.00138 -0.00007 0.00000 0.01797 0.01816 4.01954 R5 4.50135 -0.00060 0.00000 -0.02387 -0.02352 4.47784 R6 2.07920 0.00006 0.00000 -0.00012 -0.00012 2.07908 R7 2.07773 0.00005 0.00000 0.00029 0.00029 2.07802 R8 4.00204 0.00006 0.00000 0.00334 0.00306 4.00510 R9 4.47539 0.00000 0.00000 0.01554 0.01549 4.49088 R10 4.86975 -0.00015 0.00000 -0.00780 -0.00775 4.86200 R11 5.52444 -0.00027 0.00000 0.04030 0.03964 5.56408 R12 2.08222 -0.00008 0.00000 -0.00003 -0.00003 2.08219 R13 2.64380 -0.00206 0.00000 -0.00500 -0.00469 2.63911 R14 2.60933 0.00136 0.00000 0.00425 0.00447 2.61380 R15 2.08209 -0.00006 0.00000 0.00037 0.00037 2.08246 R16 2.61260 -0.00031 0.00000 -0.00244 -0.00234 2.61026 R17 2.08138 -0.00048 0.00000 -0.00043 -0.00028 2.08109 R18 2.07692 0.00015 0.00000 0.00084 0.00105 2.07797 R19 2.08321 -0.00077 0.00000 -0.00829 -0.00837 2.07484 R20 2.07708 0.00008 0.00000 -0.00082 -0.00082 2.07626 A1 2.09080 0.00020 0.00000 0.00739 0.00768 2.09847 A2 2.09182 0.00013 0.00000 0.00627 0.00609 2.09791 A3 1.91560 0.00005 0.00000 0.01360 0.01279 1.92840 A4 2.01562 -0.00027 0.00000 -0.00705 -0.00727 2.00836 A5 1.57504 -0.00012 0.00000 -0.00913 -0.00896 1.56608 A6 1.29042 0.00009 0.00000 -0.02255 -0.02243 1.26799 A7 1.59490 -0.00012 0.00000 -0.02251 -0.02201 1.57288 A8 2.06489 -0.00024 0.00000 -0.02645 -0.02660 2.03829 A9 2.09261 0.00014 0.00000 0.00595 0.00616 2.09877 A10 2.09561 -0.00004 0.00000 -0.00232 -0.00263 2.09298 A11 1.92269 -0.00037 0.00000 -0.01250 -0.01316 1.90953 A12 1.72974 -0.00019 0.00000 -0.03025 -0.03055 1.69919 A13 2.35094 -0.00031 0.00000 -0.00827 -0.00962 2.34132 A14 2.01326 -0.00009 0.00000 -0.00290 -0.00276 2.01050 A15 1.57006 0.00016 0.00000 0.00081 0.00102 1.57109 A16 1.27789 0.00018 0.00000 0.02153 0.02193 1.29982 A17 1.38209 0.00011 0.00000 -0.02059 -0.02023 1.36186 A18 1.68742 0.00032 0.00000 0.05092 0.05069 1.73812 A19 1.58404 0.00021 0.00000 0.01019 0.01066 1.59470 A20 2.05429 0.00007 0.00000 0.01406 0.01397 2.06827 A21 1.32293 0.00014 0.00000 0.02617 0.02700 1.34993 A22 2.41362 -0.00020 0.00000 -0.04028 -0.04033 2.37329 A23 1.08076 -0.00032 0.00000 -0.01271 -0.01224 1.06853 A24 0.76409 -0.00008 0.00000 -0.00100 -0.00098 0.76311 A25 0.79222 -0.00007 0.00000 -0.00765 -0.00719 0.78503 A26 1.49142 -0.00023 0.00000 -0.01062 -0.01013 1.48129 A27 2.06676 -0.00013 0.00000 -0.00170 -0.00173 2.06502 A28 2.08896 0.00010 0.00000 -0.00205 -0.00207 2.08689 A29 2.11371 0.00004 0.00000 0.00371 0.00374 2.11745 A30 2.06622 -0.00013 0.00000 -0.00157 -0.00155 2.06467 A31 2.11579 0.00024 0.00000 0.00094 0.00084 2.11664 A32 2.08773 -0.00011 0.00000 -0.00009 -0.00004 2.08769 A33 1.73189 0.00010 0.00000 -0.00176 -0.00216 1.72973 A34 2.11652 -0.00009 0.00000 0.00155 0.00160 2.11812 A35 2.09288 0.00019 0.00000 0.00272 0.00285 2.09573 A36 2.00368 -0.00013 0.00000 -0.00362 -0.00373 1.99995 A37 1.72729 0.00027 0.00000 0.01169 0.01110 1.73838 A38 1.76735 0.00007 0.00000 0.01292 0.01301 1.78036 A39 2.12385 -0.00026 0.00000 -0.01520 -0.01478 2.10907 A40 2.08943 0.00006 0.00000 0.00990 0.00988 2.09931 A41 1.99991 0.00009 0.00000 0.00234 0.00195 2.00186 A42 1.35429 0.00031 0.00000 0.00144 0.00110 1.35539 D1 -0.01802 0.00014 0.00000 0.06065 0.06064 0.04261 D2 2.68085 0.00013 0.00000 0.06183 0.06194 2.74279 D3 -1.80061 0.00012 0.00000 0.06501 0.06513 -1.73548 D4 -1.34115 0.00003 0.00000 0.05241 0.05239 -1.28876 D5 -1.85655 0.00007 0.00000 0.09483 0.09479 -1.76176 D6 -2.70929 0.00005 0.00000 0.04590 0.04577 -2.66353 D7 -0.01042 0.00005 0.00000 0.04707 0.04707 0.03665 D8 1.79130 0.00004 0.00000 0.05025 0.05026 1.84156 D9 2.25076 -0.00005 0.00000 0.03766 0.03752 2.28829 D10 1.73537 -0.00001 0.00000 0.08007 0.07992 1.81528 D11 1.76521 0.00011 0.00000 0.06186 0.06177 1.82698 D12 -1.81911 0.00011 0.00000 0.06303 0.06308 -1.75603 D13 -0.01738 0.00010 0.00000 0.06621 0.06626 0.04888 D14 0.44208 0.00001 0.00000 0.05362 0.05353 0.49561 D15 -0.07331 0.00005 0.00000 0.09603 0.09592 0.02261 D16 0.92141 -0.00010 0.00000 -0.06111 -0.06162 0.85979 D17 3.06632 0.00009 0.00000 -0.04248 -0.04276 3.02356 D18 3.05020 0.00008 0.00000 -0.05385 -0.05419 2.99601 D19 -1.08807 0.00026 0.00000 -0.03522 -0.03533 -1.12340 D20 -1.21711 -0.00019 0.00000 -0.06153 -0.06172 -1.27882 D21 0.92780 -0.00001 0.00000 -0.04291 -0.04286 0.88495 D22 -0.89332 0.00029 0.00000 -0.05041 -0.05019 -0.94351 D23 -3.02357 0.00016 0.00000 -0.05438 -0.05434 -3.07791 D24 1.24633 0.00024 0.00000 -0.05155 -0.05169 1.19463 D25 -1.32011 0.00046 0.00000 0.00393 0.00400 -1.31611 D26 -3.08095 0.00008 0.00000 -0.00950 -0.01003 -3.09097 D27 0.73779 -0.00003 0.00000 -0.03804 -0.03704 0.70076 D28 1.69482 0.00013 0.00000 0.01910 0.01916 1.71398 D29 2.18289 0.00025 0.00000 0.02461 0.02457 2.20746 D30 1.83156 0.00004 0.00000 0.01813 0.01820 1.84976 D31 -0.00317 0.00004 0.00000 0.00773 0.00774 0.00456 D32 2.96228 -0.00001 0.00000 0.00306 0.00296 2.96524 D33 -2.96671 0.00000 0.00000 0.00823 0.00836 -2.95835 D34 -0.00125 -0.00005 0.00000 0.00356 0.00358 0.00233 D35 -1.91823 0.00004 0.00000 0.00950 0.00945 -1.90878 D36 2.71813 -0.00011 0.00000 0.00211 0.00220 2.72032 D37 -0.00958 -0.00002 0.00000 0.00112 0.00099 -0.00859 D38 1.04307 0.00006 0.00000 0.00904 0.00886 1.05193 D39 -0.60376 -0.00009 0.00000 0.00166 0.00161 -0.60215 D40 2.95172 -0.00001 0.00000 0.00066 0.00040 2.95212 D41 -1.04912 0.00009 0.00000 0.01921 0.01946 -1.02966 D42 0.61287 0.00009 0.00000 0.00014 0.00025 0.61313 D43 -2.94321 -0.00019 0.00000 -0.00756 -0.00747 -2.95068 D44 1.91420 0.00004 0.00000 0.01434 0.01448 1.92868 D45 -2.70699 0.00003 0.00000 -0.00473 -0.00473 -2.71172 D46 0.02011 -0.00025 0.00000 -0.01243 -0.01245 0.00766 D47 -1.31109 -0.00022 0.00000 0.00146 0.00153 -1.30956 D48 2.22533 0.00005 0.00000 0.00684 0.00680 2.23213 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.100220 0.001800 NO RMS Displacement 0.027529 0.001200 NO Predicted change in Energy=-8.345444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516009 2.587228 0.536458 2 6 0 -0.008576 3.864949 0.588093 3 1 0 0.517109 2.026900 -0.409823 4 1 0 0.555284 1.968597 1.444053 5 1 0 -0.464250 4.313619 -0.307171 6 1 0 -0.356066 4.276863 1.546625 7 6 0 2.340942 4.813616 1.543455 8 1 0 2.406259 5.402040 2.472733 9 6 0 2.868654 3.520603 1.539628 10 1 0 3.325022 3.139892 2.467618 11 6 0 1.568281 5.277968 0.494404 12 1 0 1.765907 4.968400 -0.543815 13 1 0 1.017234 6.224460 0.592633 14 6 0 2.641341 2.656444 0.486290 15 1 0 2.577806 3.029686 -0.544322 16 1 0 2.906773 1.593908 0.574202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382182 0.000000 3 H 1.099735 2.156526 0.000000 4 H 1.099080 2.155634 1.855186 0.000000 5 H 2.157092 1.100201 2.490519 3.099253 0.000000 6 H 2.153095 1.099639 3.106840 2.483782 1.857314 7 C 3.049791 2.707936 3.861016 3.360445 3.397633 8 H 3.904532 3.427236 4.823856 4.033959 4.141539 9 C 2.722586 3.049991 3.400187 2.787389 3.892016 10 H 3.453313 3.895023 4.171666 3.176644 4.841041 11 C 2.889486 2.119406 3.534407 3.588863 2.388236 12 H 2.898140 2.376470 3.198417 3.796847 2.336308 13 H 3.672035 2.572858 4.344485 4.364709 2.579875 14 C 2.127050 2.914259 2.389918 2.396263 3.608394 15 H 2.369570 2.944384 2.295679 3.028224 3.310412 16 H 2.589182 3.695549 2.620360 2.535061 4.420118 6 7 8 9 10 6 H 0.000000 7 C 2.749902 0.000000 8 H 3.123161 1.101847 0.000000 9 C 3.312219 1.396559 2.150418 0.000000 10 H 3.961230 2.150313 2.441611 1.101989 0.000000 11 C 2.410911 1.383161 2.152065 2.423179 3.398689 12 H 3.057929 2.170557 3.114106 2.766388 3.852663 13 H 2.566941 2.155631 2.478012 3.411070 4.284392 14 C 3.568545 2.420997 3.396986 1.381290 2.151000 15 H 3.812494 2.756324 3.841888 2.160657 3.105199 16 H 4.334740 3.409712 4.284484 2.155378 2.479924 11 12 13 14 15 11 C 0.000000 12 H 1.101266 0.000000 13 H 1.099613 1.851948 0.000000 14 C 2.832651 2.678179 3.921705 0.000000 15 H 2.674484 2.101854 3.732912 1.097956 0.000000 16 H 3.920488 3.733461 5.001271 1.098711 1.849533 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 1.424749 -0.762076 -0.234158 2 6 0 1.489601 0.618160 -0.268346 3 1 0 1.920623 -1.319898 0.573531 4 1 0 1.260087 -1.330931 -1.160045 5 1 0 2.070902 1.164653 0.489201 6 1 0 1.341733 1.150810 -1.218937 7 6 0 -1.214276 0.765870 -0.280533 8 1 0 -1.771677 1.327730 -1.047138 9 6 0 -1.293930 -0.628366 -0.292325 10 1 0 -1.907603 -1.109981 -1.070677 11 6 0 -0.302627 1.427205 0.522378 12 1 0 -0.024628 1.038189 1.514432 13 1 0 -0.131098 2.505147 0.389083 14 6 0 -0.466794 -1.400595 0.499806 15 1 0 -0.164231 -1.058963 1.498430 16 1 0 -0.414438 -2.487947 0.351185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724426 3.8508150 2.4491257 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1551542618 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111733636649 A.U. after 16 cycles Convg = 0.9407D-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 -0.000659446 -0.000212202 -0.000067705 2 6 0.000406652 -0.000865413 -0.000073719 3 1 -0.000752264 0.000020638 -0.000381566 4 1 0.000243452 0.000174669 0.000558790 5 1 0.000568803 -0.000002128 -0.000173029 6 1 -0.000237269 -0.000018292 -0.000000471 7 6 -0.001687914 0.002342391 -0.001589850 8 1 -0.000022667 0.000125854 -0.000008805 9 6 -0.000099385 -0.002050328 0.000385193 10 1 0.000064779 -0.000029722 0.000043208 11 6 0.001168484 0.000094154 0.001219352 12 1 -0.000177372 -0.000300865 0.000570290 13 1 0.000415331 -0.000370196 0.000205446 14 6 0.001692946 0.000714395 0.000981194 15 1 -0.000588645 0.000384010 -0.002082272 16 1 -0.000335486 -0.000006967 0.000413944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342391 RMS 0.000807390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001986546 RMS 0.000355217 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 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 --- -0.07335 0.00088 0.00865 0.00973 0.01060 Eigenvalues --- 0.01186 0.01406 0.01484 0.01713 0.01894 Eigenvalues --- 0.02061 0.02424 0.02907 0.03121 0.03272 Eigenvalues --- 0.03544 0.04066 0.04336 0.04761 0.05209 Eigenvalues --- 0.05978 0.06203 0.06760 0.08435 0.09402 Eigenvalues --- 0.09921 0.13373 0.14724 0.27319 0.30781 Eigenvalues --- 0.30866 0.31058 0.32397 0.33216 0.33848 Eigenvalues --- 0.37595 0.40327 0.40700 0.41189 0.45609 Eigenvalues --- 0.60696 0.72626 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.53219 0.44647 0.22141 0.20064 -0.17701 D39 D36 A42 D2 D26 1 0.16357 0.16337 0.15348 0.15107 -0.14460 RFO step: Lambda0=1.297301592D-05 Lambda=-1.65585278D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01982006 RMS(Int)= 0.00031137 Iteration 2 RMS(Cart)= 0.00030357 RMS(Int)= 0.00015005 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61194 -0.00047 0.00000 0.00070 0.00075 2.61269 R2 2.07820 0.00032 0.00000 0.00075 0.00075 2.07895 R3 2.07696 0.00037 0.00000 0.00078 0.00078 2.07774 R4 4.01954 0.00025 0.00000 -0.01318 -0.01310 4.00644 R5 4.47784 0.00059 0.00000 -0.00176 -0.00155 4.47628 R6 2.07908 -0.00010 0.00000 0.00003 0.00003 2.07911 R7 2.07802 0.00007 0.00000 -0.00003 -0.00003 2.07798 R8 4.00510 0.00025 0.00000 -0.00081 -0.00093 4.00416 R9 4.49088 -0.00032 0.00000 -0.01375 -0.01377 4.47710 R10 4.86200 0.00016 0.00000 0.00682 0.00684 4.86884 R11 5.56408 -0.00034 0.00000 -0.05109 -0.05145 5.51263 R12 2.08219 0.00006 0.00000 0.00000 0.00000 2.08219 R13 2.63911 0.00164 0.00000 0.00058 0.00074 2.63986 R14 2.61380 -0.00199 0.00000 -0.00206 -0.00195 2.61184 R15 2.08246 0.00007 0.00000 -0.00024 -0.00024 2.08221 R16 2.61026 -0.00028 0.00000 0.00089 0.00095 2.61121 R17 2.08109 -0.00010 0.00000 -0.00099 -0.00092 2.08017 R18 2.07797 -0.00059 0.00000 -0.00151 -0.00141 2.07656 R19 2.07484 0.00145 0.00000 0.00502 0.00499 2.07983 R20 2.07626 -0.00004 0.00000 0.00023 0.00023 2.07650 A1 2.09847 -0.00023 0.00000 -0.00442 -0.00426 2.09422 A2 2.09791 -0.00010 0.00000 -0.00225 -0.00236 2.09555 A3 1.92840 -0.00024 0.00000 -0.00872 -0.00910 1.91929 A4 2.00836 0.00030 0.00000 0.00304 0.00296 2.01132 A5 1.56608 0.00037 0.00000 0.00926 0.00935 1.57543 A6 1.26799 0.00006 0.00000 0.02070 0.02084 1.28884 A7 1.57288 0.00004 0.00000 0.00976 0.01000 1.58288 A8 2.03829 0.00032 0.00000 0.01598 0.01585 2.05414 A9 2.09877 -0.00021 0.00000 -0.00437 -0.00427 2.09450 A10 2.09298 0.00005 0.00000 0.00171 0.00157 2.09455 A11 1.90953 0.00030 0.00000 0.00956 0.00921 1.91873 A12 1.69919 0.00013 0.00000 0.02168 0.02152 1.72071 A13 2.34132 0.00014 0.00000 0.00722 0.00653 2.34785 A14 2.01050 0.00013 0.00000 0.00118 0.00124 2.01174 A15 1.57109 -0.00011 0.00000 0.00269 0.00279 1.57388 A16 1.29982 -0.00005 0.00000 -0.01198 -0.01178 1.28804 A17 1.36186 0.00001 0.00000 0.01699 0.01714 1.37899 A18 1.73812 -0.00050 0.00000 -0.03333 -0.03342 1.70469 A19 1.59470 -0.00012 0.00000 -0.00910 -0.00885 1.58585 A20 2.06827 -0.00009 0.00000 -0.01092 -0.01094 2.05732 A21 1.34993 -0.00001 0.00000 -0.02038 -0.01996 1.32997 A22 2.37329 0.00026 0.00000 0.02702 0.02695 2.40025 A23 1.06853 0.00009 0.00000 0.00729 0.00752 1.07605 A24 0.76311 -0.00007 0.00000 0.00048 0.00049 0.76360 A25 0.78503 -0.00019 0.00000 0.00360 0.00383 0.78886 A26 1.48129 -0.00011 0.00000 0.00544 0.00568 1.48697 A27 2.06502 0.00008 0.00000 0.00118 0.00116 2.06619 A28 2.08689 -0.00016 0.00000 0.00088 0.00088 2.08777 A29 2.11745 0.00007 0.00000 -0.00182 -0.00182 2.11563 A30 2.06467 0.00018 0.00000 0.00157 0.00158 2.06625 A31 2.11664 -0.00030 0.00000 -0.00131 -0.00135 2.11529 A32 2.08769 0.00014 0.00000 0.00034 0.00036 2.08805 A33 1.72973 0.00002 0.00000 0.00375 0.00357 1.73330 A34 2.11812 -0.00003 0.00000 -0.00267 -0.00264 2.11548 A35 2.09573 -0.00019 0.00000 -0.00132 -0.00126 2.09447 A36 1.99995 0.00025 0.00000 0.00310 0.00305 2.00300 A37 1.73838 -0.00005 0.00000 -0.00467 -0.00494 1.73344 A38 1.78036 -0.00017 0.00000 -0.00650 -0.00639 1.77397 A39 2.10907 0.00018 0.00000 0.00517 0.00538 2.11445 A40 2.09931 -0.00010 0.00000 -0.00400 -0.00397 2.09534 A41 2.00186 0.00008 0.00000 0.00212 0.00187 2.00373 A42 1.35539 -0.00022 0.00000 0.00968 0.00951 1.36490 D1 0.04261 -0.00021 0.00000 -0.04261 -0.04262 0.00000 D2 2.74279 -0.00025 0.00000 -0.04615 -0.04607 2.69672 D3 -1.73548 -0.00018 0.00000 -0.05028 -0.05020 -1.78568 D4 -1.28876 -0.00023 0.00000 -0.04111 -0.04110 -1.32986 D5 -1.76176 -0.00010 0.00000 -0.07120 -0.07121 -1.83297 D6 -2.66353 -0.00019 0.00000 -0.03379 -0.03386 -2.69739 D7 0.03665 -0.00023 0.00000 -0.03733 -0.03732 -0.00067 D8 1.84156 -0.00015 0.00000 -0.04146 -0.04144 1.80012 D9 2.28829 -0.00020 0.00000 -0.03230 -0.03235 2.25594 D10 1.81528 -0.00008 0.00000 -0.06239 -0.06245 1.75283 D11 1.82698 -0.00002 0.00000 -0.03906 -0.03911 1.78787 D12 -1.75603 -0.00006 0.00000 -0.04259 -0.04257 -1.79860 D13 0.04888 0.00001 0.00000 -0.04672 -0.04669 0.00219 D14 0.49561 -0.00004 0.00000 -0.03756 -0.03760 0.45801 D15 0.02261 0.00009 0.00000 -0.06765 -0.06770 -0.04510 D16 0.85979 0.00000 0.00000 0.04315 0.04293 0.90271 D17 3.02356 -0.00019 0.00000 0.03484 0.03468 3.05824 D18 2.99601 -0.00014 0.00000 0.04037 0.04024 3.03625 D19 -1.12340 -0.00033 0.00000 0.03207 0.03199 -1.09141 D20 -1.27882 0.00015 0.00000 0.04337 0.04330 -1.23552 D21 0.88495 -0.00004 0.00000 0.03506 0.03506 0.92001 D22 -0.94351 -0.00027 0.00000 0.03720 0.03733 -0.90618 D23 -3.07791 -0.00006 0.00000 0.03868 0.03870 -3.03922 D24 1.19463 -0.00019 0.00000 0.03754 0.03749 1.23213 D25 -1.31611 -0.00058 0.00000 -0.00178 -0.00172 -1.31782 D26 -3.09097 -0.00014 0.00000 0.01077 0.01054 -3.08043 D27 0.70076 0.00010 0.00000 0.02827 0.02874 0.72949 D28 1.71398 -0.00032 0.00000 -0.01287 -0.01283 1.70115 D29 2.20746 -0.00055 0.00000 -0.01623 -0.01626 2.19120 D30 1.84976 -0.00019 0.00000 -0.01204 -0.01201 1.83775 D31 0.00456 -0.00004 0.00000 -0.00417 -0.00416 0.00040 D32 2.96524 0.00013 0.00000 -0.00030 -0.00036 2.96489 D33 -2.95835 -0.00001 0.00000 -0.00575 -0.00568 -2.96403 D34 0.00233 0.00016 0.00000 -0.00188 -0.00187 0.00046 D35 -1.90878 -0.00015 0.00000 -0.01005 -0.01008 -1.91886 D36 2.72032 0.00016 0.00000 -0.00376 -0.00372 2.71660 D37 -0.00859 0.00000 0.00000 -0.00193 -0.00199 -0.01059 D38 1.05193 -0.00015 0.00000 -0.00842 -0.00852 1.04341 D39 -0.60215 0.00016 0.00000 -0.00213 -0.00216 -0.60431 D40 2.95212 0.00000 0.00000 -0.00031 -0.00043 2.95169 D41 -1.02966 -0.00022 0.00000 -0.01303 -0.01290 -1.04256 D42 0.61313 -0.00039 0.00000 -0.00988 -0.00981 0.60332 D43 -2.95068 0.00007 0.00000 -0.00031 -0.00023 -2.95091 D44 1.92868 -0.00004 0.00000 -0.00898 -0.00892 1.91975 D45 -2.71172 -0.00021 0.00000 -0.00583 -0.00583 -2.71755 D46 0.00766 0.00024 0.00000 0.00373 0.00374 0.01140 D47 -1.30956 0.00017 0.00000 0.00171 0.00179 -1.30777 D48 2.23213 -0.00022 0.00000 -0.00590 -0.00592 2.22621 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.069135 0.001800 NO RMS Displacement 0.019825 0.001200 NO Predicted change in Energy=-8.102550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519955 2.581664 0.553017 2 6 0 -0.001982 3.861805 0.571427 3 1 0 0.502626 1.994074 -0.376891 4 1 0 0.564566 1.991603 1.479691 5 1 0 -0.434587 4.292816 -0.343756 6 1 0 -0.373626 4.290699 1.513285 7 6 0 2.340328 4.811252 1.551127 8 1 0 2.406919 5.392327 2.484928 9 6 0 2.867879 3.517847 1.534771 10 1 0 3.329759 3.128789 2.456398 11 6 0 1.568137 5.283176 0.506481 12 1 0 1.769504 4.982114 -0.533002 13 1 0 1.017055 6.227821 0.613559 14 6 0 2.636965 2.664038 0.473148 15 1 0 2.560818 3.044091 -0.556940 16 1 0 2.903415 1.601054 0.553817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382576 0.000000 3 H 1.100133 2.154613 0.000000 4 H 1.099494 2.154896 1.857617 0.000000 5 H 2.154853 1.100217 2.482676 3.101427 0.000000 6 H 2.154391 1.099621 3.100818 2.483380 1.858043 7 C 3.046480 2.710660 3.876970 3.332995 3.399929 8 H 3.897786 3.436100 4.833680 3.996209 4.157467 9 C 2.711646 3.046710 3.401582 2.763639 3.877592 10 H 3.437616 3.897554 4.160263 3.145384 4.833852 11 C 2.898106 2.118912 3.568452 3.576135 2.390527 12 H 2.915986 2.369182 3.249267 3.800785 2.317103 13 H 3.680384 2.576478 4.378383 4.347467 2.601530 14 C 2.120117 2.899715 2.393077 2.400028 3.571370 15 H 2.368747 2.917158 2.317564 3.039838 3.252263 16 H 2.577300 3.681391 2.604701 2.545581 4.381036 6 7 8 9 10 6 H 0.000000 7 C 2.763686 0.000000 8 H 3.144695 1.101847 0.000000 9 C 3.332434 1.396951 2.151500 0.000000 10 H 3.994316 2.151551 2.444596 1.101860 0.000000 11 C 2.401898 1.382128 2.151678 2.421383 3.398069 12 H 3.042755 2.167632 3.111667 2.761556 3.847821 13 H 2.548714 2.153312 2.476246 3.408539 4.283533 14 C 3.576531 2.420860 3.397608 1.381795 2.151567 15 H 3.801424 2.759605 3.845888 2.166561 3.111053 16 H 4.346696 3.408382 4.283625 2.153516 2.477006 11 12 13 14 15 11 C 0.000000 12 H 1.100778 0.000000 13 H 1.098868 1.852719 0.000000 14 C 2.829026 2.671761 3.917190 0.000000 15 H 2.670165 2.093486 3.726849 1.100599 0.000000 16 H 3.917044 3.728069 4.996889 1.098835 1.852973 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 1.453375 -0.697093 -0.251294 2 6 0 1.458657 0.685472 -0.252785 3 1 0 1.996911 -1.248228 0.530442 4 1 0 1.294486 -1.248348 -1.189249 5 1 0 2.006347 1.234429 0.527701 6 1 0 1.304492 1.235009 -1.192684 7 6 0 -1.251734 0.703692 -0.286389 8 1 0 -1.837269 1.230421 -1.056954 9 6 0 -1.258035 -0.693245 -0.286919 10 1 0 -1.847977 -1.214152 -1.058100 11 6 0 -0.377244 1.415778 0.512660 12 1 0 -0.084887 1.047116 1.507813 13 1 0 -0.261572 2.499312 0.370942 14 6 0 -0.390400 -1.413218 0.511959 15 1 0 -0.095257 -1.046345 1.506752 16 1 0 -0.282990 -2.497530 0.369947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764787 3.8587367 2.4542301 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2039272249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656044638 A.U. after 13 cycles Convg = 0.8492D-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 0.000084574 -0.000300651 -0.000028349 2 6 -0.000128990 0.000259949 0.000028772 3 1 0.000090281 -0.000001976 -0.000080115 4 1 -0.000099807 -0.000015573 0.000128168 5 1 -0.000000641 -0.000008640 -0.000023800 6 1 -0.000009656 0.000020508 0.000031056 7 6 -0.000367832 0.000692274 -0.000124230 8 1 -0.000000245 0.000030281 0.000017475 9 6 0.000218472 -0.000576376 0.000098756 10 1 0.000025055 -0.000010102 0.000014566 11 6 0.000263670 -0.000133281 0.000177508 12 1 -0.000055080 0.000022959 -0.000009522 13 1 -0.000004929 -0.000019758 0.000003940 14 6 -0.000017735 0.000112804 -0.000049010 15 1 -0.000005410 -0.000105034 -0.000187201 16 1 0.000008274 0.000032615 0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692274 RMS 0.000172850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000573617 RMS 0.000073724 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 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 --- -0.07237 0.00112 0.00879 0.00902 0.01044 Eigenvalues --- 0.01186 0.01423 0.01545 0.01727 0.01898 Eigenvalues --- 0.02066 0.02411 0.02939 0.03130 0.03314 Eigenvalues --- 0.03553 0.04092 0.04393 0.04784 0.05229 Eigenvalues --- 0.05996 0.06211 0.06775 0.08448 0.09412 Eigenvalues --- 0.09927 0.13388 0.14739 0.27363 0.30782 Eigenvalues --- 0.30867 0.31052 0.32403 0.33233 0.33854 Eigenvalues --- 0.37579 0.40328 0.40704 0.41193 0.45812 Eigenvalues --- 0.60739 0.72672 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.53468 0.44705 0.21874 0.19627 -0.17576 D39 D36 A42 D2 D26 1 0.16153 0.16009 0.15844 0.15079 -0.14206 RFO step: Lambda0=1.785695538D-07 Lambda=-4.59855572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159772 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61269 0.00028 0.00000 0.00119 0.00119 2.61388 R2 2.07895 0.00007 0.00000 0.00011 0.00011 2.07906 R3 2.07774 0.00011 0.00000 0.00033 0.00033 2.07807 R4 4.00644 0.00000 0.00000 -0.00226 -0.00226 4.00418 R5 4.47628 0.00000 0.00000 -0.00075 -0.00075 4.47553 R6 2.07911 0.00002 0.00000 -0.00002 -0.00002 2.07909 R7 2.07798 0.00004 0.00000 0.00009 0.00009 2.07807 R8 4.00416 0.00007 0.00000 0.00097 0.00097 4.00514 R9 4.47710 -0.00004 0.00000 -0.00140 -0.00140 4.47570 R10 4.86884 0.00000 0.00000 -0.00023 -0.00023 4.86861 R11 5.51263 0.00009 0.00000 -0.00098 -0.00098 5.51165 R12 2.08219 0.00003 0.00000 -0.00003 -0.00003 2.08215 R13 2.63986 0.00057 0.00000 0.00174 0.00174 2.64160 R14 2.61184 -0.00023 0.00000 -0.00077 -0.00077 2.61107 R15 2.08221 0.00003 0.00000 -0.00005 -0.00005 2.08216 R16 2.61121 0.00006 0.00000 0.00008 0.00008 2.61130 R17 2.08017 0.00003 0.00000 -0.00004 -0.00004 2.08013 R18 2.07656 -0.00002 0.00000 0.00001 0.00001 2.07657 R19 2.07983 0.00007 0.00000 0.00056 0.00056 2.08040 R20 2.07650 -0.00003 0.00000 0.00010 0.00010 2.07659 A1 2.09422 0.00001 0.00000 0.00057 0.00057 2.09478 A2 2.09555 -0.00004 0.00000 -0.00155 -0.00155 2.09399 A3 1.91929 -0.00004 0.00000 -0.00019 -0.00019 1.91910 A4 2.01132 0.00003 0.00000 0.00069 0.00070 2.01201 A5 1.57543 -0.00002 0.00000 -0.00306 -0.00306 1.57237 A6 1.28884 -0.00004 0.00000 -0.00305 -0.00305 1.28579 A7 1.58288 0.00006 0.00000 0.00411 0.00411 1.58700 A8 2.05414 0.00008 0.00000 0.00437 0.00437 2.05851 A9 2.09450 -0.00003 0.00000 -0.00036 -0.00036 2.09414 A10 2.09455 0.00002 0.00000 -0.00035 -0.00035 2.09420 A11 1.91873 0.00002 0.00000 -0.00034 -0.00034 1.91839 A12 1.72071 0.00002 0.00000 0.00076 0.00076 1.72147 A13 2.34785 0.00002 0.00000 -0.00034 -0.00034 2.34751 A14 2.01174 0.00001 0.00000 0.00040 0.00040 2.01214 A15 1.57388 0.00001 0.00000 0.00063 0.00063 1.57451 A16 1.28804 -0.00001 0.00000 -0.00063 -0.00062 1.28741 A17 1.37899 0.00001 0.00000 0.00134 0.00135 1.38034 A18 1.70469 -0.00004 0.00000 -0.00242 -0.00242 1.70228 A19 1.58585 -0.00002 0.00000 0.00056 0.00056 1.58641 A20 2.05732 -0.00002 0.00000 0.00042 0.00042 2.05774 A21 1.32997 -0.00002 0.00000 -0.00011 -0.00011 1.32986 A22 2.40025 0.00005 0.00000 0.00290 0.00290 2.40315 A23 1.07605 0.00005 0.00000 0.00091 0.00091 1.07696 A24 0.76360 0.00000 0.00000 -0.00002 -0.00002 0.76358 A25 0.78886 0.00003 0.00000 0.00064 0.00064 0.78950 A26 1.48697 0.00004 0.00000 0.00086 0.00086 1.48783 A27 2.06619 0.00004 0.00000 0.00028 0.00028 2.06647 A28 2.08777 0.00001 0.00000 0.00072 0.00072 2.08849 A29 2.11563 -0.00005 0.00000 -0.00094 -0.00094 2.11469 A30 2.06625 0.00004 0.00000 0.00009 0.00009 2.06633 A31 2.11529 -0.00006 0.00000 -0.00024 -0.00024 2.11505 A32 2.08805 0.00002 0.00000 0.00022 0.00022 2.08827 A33 1.73330 0.00007 0.00000 0.00065 0.00065 1.73395 A34 2.11548 0.00007 0.00000 0.00086 0.00086 2.11634 A35 2.09447 -0.00003 0.00000 0.00009 0.00009 2.09456 A36 2.00300 -0.00003 0.00000 -0.00049 -0.00049 2.00251 A37 1.73344 0.00005 0.00000 -0.00015 -0.00015 1.73329 A38 1.77397 -0.00002 0.00000 0.00068 0.00068 1.77465 A39 2.11445 0.00004 0.00000 0.00274 0.00274 2.11718 A40 2.09534 -0.00004 0.00000 -0.00090 -0.00090 2.09444 A41 2.00373 -0.00001 0.00000 -0.00219 -0.00219 2.00154 A42 1.36490 0.00002 0.00000 -0.00033 -0.00033 1.36457 D1 0.00000 0.00003 0.00000 0.00065 0.00065 0.00065 D2 2.69672 0.00002 0.00000 -0.00003 -0.00003 2.69668 D3 -1.78568 0.00002 0.00000 0.00026 0.00027 -1.78542 D4 -1.32986 0.00003 0.00000 0.00095 0.00095 -1.32891 D5 -1.83297 0.00003 0.00000 -0.00085 -0.00085 -1.83382 D6 -2.69739 0.00001 0.00000 0.00123 0.00123 -2.69616 D7 -0.00067 0.00001 0.00000 0.00054 0.00054 -0.00012 D8 1.80012 0.00000 0.00000 0.00084 0.00084 1.80096 D9 2.25594 0.00002 0.00000 0.00153 0.00153 2.25747 D10 1.75283 0.00002 0.00000 -0.00028 -0.00028 1.75256 D11 1.78787 -0.00002 0.00000 -0.00305 -0.00305 1.78482 D12 -1.79860 -0.00002 0.00000 -0.00373 -0.00373 -1.80233 D13 0.00219 -0.00003 0.00000 -0.00343 -0.00343 -0.00124 D14 0.45801 -0.00002 0.00000 -0.00274 -0.00274 0.45527 D15 -0.04510 -0.00001 0.00000 -0.00455 -0.00455 -0.04964 D16 0.90271 0.00003 0.00000 0.00339 0.00339 0.90610 D17 3.05824 0.00000 0.00000 0.00260 0.00260 3.06084 D18 3.03625 0.00002 0.00000 0.00264 0.00264 3.03889 D19 -1.09141 -0.00001 0.00000 0.00185 0.00185 -1.08956 D20 -1.23552 0.00005 0.00000 0.00333 0.00332 -1.23220 D21 0.92001 0.00002 0.00000 0.00254 0.00253 0.92254 D22 -0.90618 -0.00005 0.00000 0.00203 0.00203 -0.90415 D23 -3.03922 -0.00002 0.00000 0.00223 0.00223 -3.03699 D24 1.23213 -0.00003 0.00000 0.00181 0.00181 1.23393 D25 -1.31782 -0.00008 0.00000 -0.00094 -0.00094 -1.31877 D26 -3.08043 -0.00001 0.00000 -0.00070 -0.00070 -3.08113 D27 0.72949 -0.00002 0.00000 -0.00153 -0.00153 0.72796 D28 1.70115 -0.00005 0.00000 -0.00291 -0.00291 1.69825 D29 2.19120 -0.00006 0.00000 -0.00322 -0.00322 2.18798 D30 1.83775 -0.00003 0.00000 -0.00247 -0.00247 1.83528 D31 0.00040 -0.00002 0.00000 -0.00019 -0.00019 0.00021 D32 2.96489 -0.00001 0.00000 0.00024 0.00024 2.96513 D33 -2.96403 -0.00001 0.00000 -0.00068 -0.00068 -2.96471 D34 0.00046 0.00000 0.00000 -0.00025 -0.00025 0.00020 D35 -1.91886 -0.00001 0.00000 -0.00070 -0.00070 -1.91956 D36 2.71660 0.00000 0.00000 0.00015 0.00015 2.71675 D37 -0.01059 -0.00002 0.00000 -0.00104 -0.00104 -0.01163 D38 1.04341 -0.00002 0.00000 -0.00024 -0.00024 1.04317 D39 -0.60431 0.00000 0.00000 0.00061 0.00061 -0.60370 D40 2.95169 -0.00002 0.00000 -0.00059 -0.00059 2.95110 D41 -1.04256 -0.00002 0.00000 -0.00118 -0.00118 -1.04374 D42 0.60332 0.00000 0.00000 -0.00006 -0.00006 0.60326 D43 -2.95091 -0.00001 0.00000 -0.00157 -0.00157 -2.95248 D44 1.91975 -0.00001 0.00000 -0.00076 -0.00076 1.91899 D45 -2.71755 0.00001 0.00000 0.00036 0.00036 -2.71719 D46 0.01140 0.00000 0.00000 -0.00115 -0.00115 0.01025 D47 -1.30777 0.00000 0.00000 -0.00012 -0.00012 -1.30789 D48 2.22621 0.00002 0.00000 0.00110 0.00110 2.22731 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.005937 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-2.209962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520524 2.581444 0.554420 2 6 0 -0.002051 3.862035 0.570586 3 1 0 0.505768 1.992578 -0.374797 4 1 0 0.561975 1.993161 1.482577 5 1 0 -0.433146 4.291607 -0.345973 6 1 0 -0.375927 4.291281 1.511457 7 6 0 2.340446 4.811790 1.551973 8 1 0 2.407591 5.392429 2.485983 9 6 0 2.867931 3.517380 1.534420 10 1 0 3.330367 3.127535 2.455401 11 6 0 1.568665 5.283599 0.507511 12 1 0 1.769219 4.982763 -0.532174 13 1 0 1.016974 6.227888 0.614669 14 6 0 2.636205 2.664684 0.472022 15 1 0 2.559253 3.043085 -0.558933 16 1 0 2.903938 1.601912 0.551920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383206 0.000000 3 H 1.100193 2.155574 0.000000 4 H 1.099668 2.154656 1.858224 0.000000 5 H 2.155192 1.100207 2.483530 3.101083 0.000000 6 H 2.154782 1.099669 3.101511 2.482307 1.858311 7 C 3.046584 2.711539 3.876395 3.333533 3.400823 8 H 3.897896 3.437619 4.833216 3.996016 4.159515 9 C 2.710479 3.047057 3.398521 2.764663 3.877165 10 H 3.436156 3.898337 4.156502 3.145980 4.833921 11 C 2.898696 2.119427 3.569178 3.576473 2.391595 12 H 2.916549 2.368440 3.249966 3.801891 2.315767 13 H 3.680577 2.576357 4.379295 4.346631 2.602857 14 C 2.118921 2.898924 2.389056 2.403039 3.568881 15 H 2.368351 2.916637 2.313930 3.042897 3.249402 16 H 2.576849 3.681477 2.600508 2.550292 4.379132 6 7 8 9 10 6 H 0.000000 7 C 2.766090 0.000000 8 H 3.148047 1.101828 0.000000 9 C 3.334976 1.397872 2.152486 0.000000 10 H 3.997744 2.152404 2.445853 1.101832 0.000000 11 C 2.402923 1.381720 2.151742 2.421190 3.398012 12 H 3.042404 2.167763 3.112012 2.761399 3.847683 13 H 2.548499 2.153009 2.476615 3.408641 4.283955 14 C 3.577594 2.421535 3.398367 1.381838 2.151717 15 H 3.802603 2.762629 3.848888 2.168494 3.112549 16 H 4.348670 3.408952 4.284272 2.153050 2.476411 11 12 13 14 15 11 C 0.000000 12 H 1.100758 0.000000 13 H 1.098876 1.852419 0.000000 14 C 2.828359 2.670873 3.916463 0.000000 15 H 2.671791 2.094570 3.728128 1.100898 0.000000 16 H 3.916599 3.727332 4.996422 1.098886 1.851967 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 1.455075 -0.692335 -0.252531 2 6 0 1.456610 0.690870 -0.251658 3 1 0 1.998505 -1.243897 0.529062 4 1 0 1.299801 -1.241023 -1.192797 5 1 0 2.001977 1.239630 0.530578 6 1 0 1.302691 1.241282 -1.191141 7 6 0 -1.254686 0.699675 -0.286853 8 1 0 -1.842464 1.223926 -1.057374 9 6 0 -1.255181 -0.698197 -0.286833 10 1 0 -1.843211 -1.221927 -1.057522 11 6 0 -0.383156 1.414381 0.512384 12 1 0 -0.088831 1.046988 1.507403 13 1 0 -0.270716 2.498264 0.370664 14 6 0 -0.384432 -1.413977 0.512500 15 1 0 -0.089063 -1.047581 1.507732 16 1 0 -0.274071 -2.498157 0.371341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756802 3.8586547 2.4543087 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1977569326 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655388203 A.U. after 11 cycles Convg = 0.9123D-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 -0.000144395 0.000248983 0.000032433 2 6 0.000103447 -0.000343491 -0.000006485 3 1 -0.000088918 0.000016403 -0.000014548 4 1 0.000042608 0.000002399 -0.000025964 5 1 0.000037534 0.000019939 0.000010676 6 1 0.000035596 0.000014685 -0.000036516 7 6 0.000203688 -0.000431231 0.000043199 8 1 -0.000004778 -0.000023832 -0.000006223 9 6 -0.000100632 0.000375064 -0.000050037 10 1 -0.000002835 0.000011153 -0.000010571 11 6 -0.000140898 0.000034163 -0.000072594 12 1 0.000020769 0.000000913 -0.000006885 13 1 0.000011108 0.000020105 0.000007887 14 6 0.000014576 0.000006383 -0.000038926 15 1 0.000035902 0.000073067 0.000116181 16 1 -0.000022770 -0.000024702 0.000058374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431231 RMS 0.000117750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000393927 RMS 0.000052905 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 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 --- -0.07263 -0.00315 0.00829 0.00899 0.01029 Eigenvalues --- 0.01170 0.01409 0.01655 0.01857 0.02033 Eigenvalues --- 0.02107 0.02427 0.02957 0.03138 0.03341 Eigenvalues --- 0.03563 0.04172 0.04448 0.04908 0.05236 Eigenvalues --- 0.06004 0.06218 0.06769 0.08517 0.09490 Eigenvalues --- 0.09929 0.13571 0.14754 0.27470 0.30782 Eigenvalues --- 0.30868 0.31144 0.32427 0.33377 0.33862 Eigenvalues --- 0.37951 0.40332 0.40776 0.41233 0.46609 Eigenvalues --- 0.60808 0.72732 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.53348 0.44704 0.21753 0.20138 -0.16927 D39 D36 A42 D2 D26 1 0.16023 0.15869 0.15722 0.15442 -0.13953 RFO step: Lambda0=4.651359117D-09 Lambda=-3.15477086D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.06275232 RMS(Int)= 0.00361641 Iteration 2 RMS(Cart)= 0.00353618 RMS(Int)= 0.00162747 Iteration 3 RMS(Cart)= 0.00000998 RMS(Int)= 0.00162744 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00162744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61388 -0.00028 0.00000 -0.02370 -0.02348 2.59040 R2 2.07906 0.00000 0.00000 0.00369 0.00369 2.08276 R3 2.07807 -0.00002 0.00000 0.00063 0.00063 2.07870 R4 4.00418 0.00005 0.00000 -0.00201 -0.00068 4.00350 R5 4.47553 0.00005 0.00000 0.00700 0.00783 4.48336 R6 2.07909 -0.00002 0.00000 -0.00094 -0.00094 2.07815 R7 2.07807 -0.00004 0.00000 -0.00172 -0.00172 2.07636 R8 4.00514 -0.00004 0.00000 0.02121 0.01921 4.02435 R9 4.47570 0.00002 0.00000 -0.03421 -0.03464 4.44106 R10 4.86861 0.00000 0.00000 0.02258 0.02295 4.89156 R11 5.51165 -0.00009 0.00000 -0.16446 -0.16720 5.34445 R12 2.08215 -0.00002 0.00000 0.00030 0.00030 2.08245 R13 2.64160 -0.00039 0.00000 -0.02192 -0.02055 2.62104 R14 2.61107 0.00010 0.00000 0.00752 0.00793 2.61900 R15 2.08216 -0.00001 0.00000 -0.00065 -0.00065 2.08151 R16 2.61130 -0.00004 0.00000 -0.00207 -0.00107 2.61023 R17 2.08013 -0.00001 0.00000 0.00120 0.00267 2.08280 R18 2.07657 0.00001 0.00000 0.00034 0.00173 2.07830 R19 2.08040 -0.00007 0.00000 -0.00920 -0.00923 2.07116 R20 2.07659 0.00002 0.00000 0.00163 0.00163 2.07822 A1 2.09478 -0.00003 0.00000 -0.00445 -0.00389 2.09090 A2 2.09399 0.00001 0.00000 -0.00874 -0.00942 2.08458 A3 1.91910 0.00000 0.00000 -0.02132 -0.02589 1.89321 A4 2.01201 0.00001 0.00000 0.00085 0.00077 2.01279 A5 1.57237 0.00004 0.00000 -0.02530 -0.02407 1.54830 A6 1.28579 0.00004 0.00000 0.02318 0.02489 1.31067 A7 1.58700 -0.00002 0.00000 0.07808 0.08061 1.66761 A8 2.05851 -0.00004 0.00000 0.08765 0.08666 2.14516 A9 2.09414 0.00001 0.00000 0.00670 0.00813 2.10227 A10 2.09420 -0.00001 0.00000 0.00399 0.00193 2.09613 A11 1.91839 0.00001 0.00000 0.02073 0.01756 1.93594 A12 1.72147 0.00001 0.00000 0.07440 0.07390 1.79537 A13 2.34751 0.00001 0.00000 0.01227 0.00401 2.35152 A14 2.01214 0.00000 0.00000 -0.00302 -0.00245 2.00968 A15 1.57451 -0.00002 0.00000 -0.01052 -0.01043 1.56408 A16 1.28741 -0.00001 0.00000 -0.06242 -0.06095 1.22646 A17 1.38034 -0.00001 0.00000 0.03993 0.04141 1.42175 A18 1.70228 0.00001 0.00000 -0.10555 -0.10600 1.59627 A19 1.58641 0.00000 0.00000 -0.03081 -0.02775 1.55866 A20 2.05774 0.00000 0.00000 -0.04173 -0.04282 2.01492 A21 1.32986 -0.00001 0.00000 -0.07307 -0.06820 1.26166 A22 2.40315 -0.00004 0.00000 0.07312 0.07133 2.47448 A23 1.07696 -0.00004 0.00000 0.01381 0.01606 1.09301 A24 0.76358 0.00000 0.00000 0.00098 0.00143 0.76501 A25 0.78950 -0.00002 0.00000 0.01697 0.01926 0.80876 A26 1.48783 -0.00003 0.00000 0.01317 0.01570 1.50353 A27 2.06647 -0.00003 0.00000 -0.00229 -0.00224 2.06423 A28 2.08849 -0.00001 0.00000 -0.00639 -0.00622 2.08227 A29 2.11469 0.00004 0.00000 0.00933 0.00896 2.12366 A30 2.06633 -0.00002 0.00000 0.00537 0.00509 2.07143 A31 2.11505 0.00002 0.00000 -0.00922 -0.00905 2.10599 A32 2.08827 0.00000 0.00000 0.00270 0.00265 2.09092 A33 1.73395 -0.00003 0.00000 0.02165 0.01902 1.75297 A34 2.11634 -0.00002 0.00000 0.00028 0.00070 2.11704 A35 2.09456 0.00000 0.00000 -0.00252 -0.00235 2.09221 A36 2.00251 0.00001 0.00000 0.00366 0.00362 2.00613 A37 1.73329 -0.00001 0.00000 -0.00036 -0.00257 1.73073 A38 1.77465 0.00000 0.00000 -0.00295 -0.00123 1.77343 A39 2.11718 -0.00001 0.00000 -0.00854 -0.00604 2.11114 A40 2.09444 0.00000 0.00000 0.00062 0.00093 2.09537 A41 2.00154 0.00001 0.00000 0.00645 0.00395 2.00549 A42 1.36457 -0.00003 0.00000 0.04733 0.04551 1.41008 D1 0.00065 -0.00003 0.00000 -0.10145 -0.10129 -0.10064 D2 2.69668 -0.00001 0.00000 -0.08267 -0.08195 2.61473 D3 -1.78542 -0.00001 0.00000 -0.10545 -0.10415 -1.88957 D4 -1.32891 -0.00001 0.00000 -0.07091 -0.07185 -1.40076 D5 -1.83382 -0.00003 0.00000 -0.18565 -0.18448 -2.01830 D6 -2.69616 -0.00001 0.00000 -0.07016 -0.07083 -2.76699 D7 -0.00012 0.00000 0.00000 -0.05138 -0.05149 -0.05162 D8 1.80096 0.00000 0.00000 -0.07416 -0.07370 1.72726 D9 2.25747 0.00000 0.00000 -0.03962 -0.04140 2.21607 D10 1.75256 -0.00001 0.00000 -0.15436 -0.15403 1.59853 D11 1.78482 0.00001 0.00000 -0.14976 -0.14993 1.63489 D12 -1.80233 0.00002 0.00000 -0.13098 -0.13060 -1.93292 D13 -0.00124 0.00002 0.00000 -0.15376 -0.15280 -0.15404 D14 0.45527 0.00002 0.00000 -0.11922 -0.12050 0.33477 D15 -0.04964 0.00001 0.00000 -0.23396 -0.23313 -0.28277 D16 0.90610 -0.00002 0.00000 0.12974 0.12801 1.03411 D17 3.06084 -0.00002 0.00000 0.12930 0.12769 -3.09466 D18 3.03889 -0.00003 0.00000 0.10910 0.10887 -3.13543 D19 -1.08956 -0.00004 0.00000 0.10866 0.10855 -0.98101 D20 -1.23220 -0.00002 0.00000 0.11021 0.10948 -1.12271 D21 0.92254 -0.00002 0.00000 0.10977 0.10917 1.03171 D22 -0.90415 0.00002 0.00000 0.14222 0.14369 -0.76046 D23 -3.03699 0.00002 0.00000 0.13463 0.13527 -2.90172 D24 1.23393 0.00002 0.00000 0.13821 0.13771 1.37165 D25 -1.31877 0.00004 0.00000 0.01915 0.02001 -1.29875 D26 -3.08113 -0.00001 0.00000 0.01856 0.01706 -3.06407 D27 0.72796 0.00003 0.00000 0.11266 0.11746 0.84542 D28 1.69825 0.00002 0.00000 -0.02958 -0.02917 1.66908 D29 2.18798 0.00004 0.00000 -0.02627 -0.02631 2.16166 D30 1.83528 0.00000 0.00000 -0.03582 -0.03580 1.79949 D31 0.00021 0.00001 0.00000 -0.01586 -0.01576 -0.01555 D32 2.96513 0.00000 0.00000 -0.02299 -0.02372 2.94141 D33 -2.96471 0.00001 0.00000 -0.01935 -0.01839 -2.98310 D34 0.00020 0.00000 0.00000 -0.02648 -0.02635 -0.02614 D35 -1.91956 0.00001 0.00000 -0.02988 -0.03017 -1.94973 D36 2.71675 0.00000 0.00000 -0.00920 -0.00858 2.70817 D37 -0.01163 0.00002 0.00000 -0.01407 -0.01501 -0.02664 D38 1.04317 0.00001 0.00000 -0.02591 -0.02710 1.01606 D39 -0.60370 -0.00001 0.00000 -0.00523 -0.00552 -0.60922 D40 2.95110 0.00001 0.00000 -0.01011 -0.01194 2.93916 D41 -1.04374 0.00002 0.00000 -0.00940 -0.00762 -1.05135 D42 0.60326 0.00003 0.00000 -0.00319 -0.00243 0.60083 D43 -2.95248 0.00002 0.00000 -0.00582 -0.00476 -2.95724 D44 1.91899 0.00000 0.00000 -0.01638 -0.01544 1.90355 D45 -2.71719 0.00001 0.00000 -0.01017 -0.01025 -2.72745 D46 0.01025 0.00001 0.00000 -0.01279 -0.01258 -0.00233 D47 -1.30789 -0.00003 0.00000 -0.01832 -0.01788 -1.32577 D48 2.22731 -0.00003 0.00000 -0.01475 -0.01515 2.21217 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.228387 0.001800 NO RMS Displacement 0.063659 0.001200 NO Predicted change in Energy=-7.826935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515767 2.574856 0.612874 2 6 0 0.005931 3.843354 0.512784 3 1 0 0.503949 1.908921 -0.265261 4 1 0 0.514098 2.066959 1.588601 5 1 0 -0.328154 4.234665 -0.459133 6 1 0 -0.444257 4.327139 1.390600 7 6 0 2.353792 4.792122 1.567642 8 1 0 2.426885 5.349217 2.515628 9 6 0 2.889525 3.513901 1.513826 10 1 0 3.380400 3.108121 2.412527 11 6 0 1.564591 5.294118 0.544934 12 1 0 1.757266 5.032234 -0.508192 13 1 0 1.000509 6.226173 0.695354 14 6 0 2.624644 2.683585 0.442223 15 1 0 2.507475 3.088646 -0.569430 16 1 0 2.905308 1.621159 0.486084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370780 0.000000 3 H 1.102147 2.143690 0.000000 4 H 1.100002 2.138035 1.860613 0.000000 5 H 2.148574 1.099710 2.477714 3.098637 0.000000 6 H 2.144062 1.098761 3.080381 2.462937 1.855679 7 C 3.034170 2.743234 3.885138 3.288073 3.407552 8 H 3.869099 3.484254 4.823553 3.910416 4.204958 9 C 2.707073 3.070136 3.381136 2.782425 3.842594 10 H 3.424798 3.941653 4.108844 3.158886 4.823786 11 C 2.915311 2.129594 3.638810 3.550681 2.390205 12 H 2.972678 2.350107 3.374152 3.838602 2.233271 13 H 3.684277 2.588502 4.450619 4.281769 2.657873 14 C 2.118562 2.864908 2.366006 2.479681 3.455041 15 H 2.372493 2.828161 2.344864 3.110385 3.060445 16 H 2.575949 3.653114 2.532558 2.670611 4.263698 6 7 8 9 10 6 H 0.000000 7 C 2.841941 0.000000 8 H 3.248660 1.101987 0.000000 9 C 3.433750 1.386995 2.141502 0.000000 10 H 4.142263 2.145604 2.437690 1.101490 0.000000 11 C 2.384464 1.385918 2.151795 2.421440 3.400536 12 H 2.991533 2.173151 3.113255 2.770542 3.855824 13 H 2.485367 2.156099 2.473257 3.405098 4.281917 14 C 3.608163 2.405381 3.382856 1.381275 2.152556 15 H 3.753439 2.737248 3.825476 2.160268 3.107160 16 H 4.400006 3.395429 4.271575 2.153828 2.479506 11 12 13 14 15 11 C 0.000000 12 H 1.102172 0.000000 13 H 1.099791 1.856527 0.000000 14 C 2.819422 2.678019 3.905357 0.000000 15 H 2.644796 2.084250 3.703336 1.096013 0.000000 16 H 3.910449 3.733901 4.987805 1.099748 1.850918 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 1.456745 -0.664527 -0.306232 2 6 0 1.464723 0.701722 -0.195149 3 1 0 2.017366 -1.276323 0.419123 4 1 0 1.305504 -1.125804 -1.293325 5 1 0 1.947064 1.188145 0.665142 6 1 0 1.369628 1.328122 -1.092844 7 6 0 -1.275956 0.654004 -0.303490 8 1 0 -1.873693 1.141973 -1.090237 9 6 0 -1.249145 -0.732153 -0.263424 10 1 0 -1.835903 -1.294012 -1.007272 11 6 0 -0.424169 1.421209 0.475371 12 1 0 -0.127615 1.099338 1.486922 13 1 0 -0.332833 2.500854 0.286784 14 6 0 -0.342523 -1.396298 0.539612 15 1 0 -0.038478 -0.982898 1.508065 16 1 0 -0.209091 -2.483137 0.437517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4165738 3.8323290 2.4542596 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2644708219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112590821387 A.U. after 14 cycles Convg = 0.4860D-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 0.002368916 -0.011865344 -0.001931881 2 6 -0.005595883 0.012391592 0.000346559 3 1 0.001117665 -0.000265301 0.000724766 4 1 0.002778004 -0.000618347 -0.000423327 5 1 -0.001376277 -0.000505641 -0.000531876 6 1 -0.000093874 0.001046889 0.000929843 7 6 -0.007465405 0.014239238 -0.002096328 8 1 -0.000163159 0.000649281 0.000249286 9 6 0.002753892 -0.009907306 -0.000266218 10 1 0.000322122 -0.000342527 0.000216761 11 6 0.003670356 -0.001100846 0.002628313 12 1 0.000592975 0.000837411 0.001170401 13 1 0.000559915 -0.000762657 -0.000314352 14 6 0.001372665 -0.004760319 0.002518860 15 1 -0.000608738 0.000530280 -0.003278567 16 1 -0.000233175 0.000433596 0.000057761 ------------------------------------------------------------------- Cartesian Forces: Max 0.014239238 RMS 0.004048293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012902956 RMS 0.001963066 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 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 --- -0.07275 0.00084 0.00510 0.00931 0.01047 Eigenvalues --- 0.01172 0.01355 0.01674 0.01889 0.02028 Eigenvalues --- 0.02097 0.02503 0.02983 0.03082 0.03361 Eigenvalues --- 0.03572 0.04184 0.04459 0.04970 0.05235 Eigenvalues --- 0.06107 0.06203 0.06877 0.08476 0.09540 Eigenvalues --- 0.09922 0.13569 0.14794 0.27592 0.30782 Eigenvalues --- 0.30867 0.31140 0.32520 0.33537 0.33921 Eigenvalues --- 0.38387 0.40335 0.40869 0.41269 0.49014 Eigenvalues --- 0.60928 0.72852 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.52652 0.45065 0.21623 0.21061 -0.15851 A42 D39 D36 D2 D26 1 0.15761 0.15541 0.15509 0.15218 -0.13159 RFO step: Lambda0=1.646509384D-05 Lambda=-1.56957854D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02694740 RMS(Int)= 0.00060813 Iteration 2 RMS(Cart)= 0.00057629 RMS(Int)= 0.00027514 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59040 0.01290 0.00000 0.03020 0.03021 2.62061 R2 2.08276 -0.00043 0.00000 -0.00307 -0.00307 2.07969 R3 2.07870 -0.00009 0.00000 -0.00216 -0.00216 2.07654 R4 4.00350 -0.00191 0.00000 -0.01321 -0.01299 3.99051 R5 4.48336 -0.00109 0.00000 -0.00715 -0.00724 4.47612 R6 2.07815 0.00071 0.00000 0.00131 0.00131 2.07946 R7 2.07636 0.00124 0.00000 0.00068 0.00068 2.07704 R8 4.02435 0.00119 0.00000 -0.01529 -0.01566 4.00869 R9 4.44106 0.00028 0.00000 0.04065 0.04052 4.48158 R10 4.89156 0.00017 0.00000 -0.02507 -0.02503 4.86653 R11 5.34445 0.00321 0.00000 0.08305 0.08287 5.42732 R12 2.08245 0.00053 0.00000 -0.00017 -0.00017 2.08228 R13 2.62104 0.01286 0.00000 0.02474 0.02491 2.64595 R14 2.61900 -0.00459 0.00000 -0.00853 -0.00855 2.61045 R15 2.08151 0.00045 0.00000 0.00031 0.00031 2.08183 R16 2.61023 0.00122 0.00000 0.00203 0.00222 2.61245 R17 2.08280 -0.00039 0.00000 -0.00348 -0.00306 2.07974 R18 2.07830 -0.00113 0.00000 -0.00287 -0.00259 2.07571 R19 2.07116 0.00329 0.00000 0.00970 0.00969 2.08085 R20 2.07822 -0.00048 0.00000 -0.00120 -0.00120 2.07702 A1 2.09090 0.00078 0.00000 0.00049 0.00044 2.09134 A2 2.08458 0.00098 0.00000 0.01402 0.01389 2.09847 A3 1.89321 -0.00077 0.00000 0.01579 0.01506 1.90827 A4 2.01279 -0.00110 0.00000 -0.00263 -0.00282 2.00996 A5 1.54830 -0.00001 0.00000 0.00931 0.00955 1.55785 A6 1.31067 -0.00003 0.00000 -0.01237 -0.01219 1.29849 A7 1.66761 -0.00085 0.00000 -0.05327 -0.05277 1.61483 A8 2.14516 0.00009 0.00000 -0.05262 -0.05275 2.09241 A9 2.10227 -0.00050 0.00000 -0.01414 -0.01377 2.08850 A10 2.09613 0.00060 0.00000 0.00520 0.00476 2.10089 A11 1.93594 0.00002 0.00000 -0.01060 -0.01106 1.92488 A12 1.79537 -0.00039 0.00000 -0.03723 -0.03690 1.75846 A13 2.35152 -0.00009 0.00000 -0.00115 -0.00255 2.34897 A14 2.00968 -0.00009 0.00000 0.00403 0.00400 2.01369 A15 1.56408 0.00055 0.00000 0.01299 0.01291 1.57699 A16 1.22646 0.00087 0.00000 0.03491 0.03497 1.26143 A17 1.42175 0.00027 0.00000 -0.00773 -0.00759 1.41416 A18 1.59627 0.00015 0.00000 0.03797 0.03775 1.63402 A19 1.55866 -0.00061 0.00000 0.01177 0.01232 1.57098 A20 2.01492 -0.00061 0.00000 0.01740 0.01699 2.03192 A21 1.26166 -0.00019 0.00000 0.02568 0.02649 1.28816 A22 2.47448 0.00059 0.00000 -0.01983 -0.02005 2.45443 A23 1.09301 0.00131 0.00000 -0.00418 -0.00399 1.08903 A24 0.76501 -0.00033 0.00000 -0.00052 -0.00049 0.76452 A25 0.80876 0.00085 0.00000 -0.00954 -0.00920 0.79957 A26 1.50353 0.00095 0.00000 -0.00334 -0.00311 1.50042 A27 2.06423 0.00067 0.00000 0.00146 0.00152 2.06574 A28 2.08227 -0.00017 0.00000 0.00677 0.00684 2.08911 A29 2.12366 -0.00048 0.00000 -0.00889 -0.00904 2.11462 A30 2.07143 0.00041 0.00000 -0.00269 -0.00279 2.06864 A31 2.10599 -0.00008 0.00000 0.00656 0.00659 2.11259 A32 2.09092 -0.00028 0.00000 -0.00142 -0.00148 2.08944 A33 1.75297 0.00063 0.00000 -0.00689 -0.00737 1.74559 A34 2.11704 0.00011 0.00000 -0.00927 -0.00927 2.10777 A35 2.09221 -0.00019 0.00000 0.00147 0.00133 2.09354 A36 2.00613 0.00000 0.00000 0.00145 0.00152 2.00765 A37 1.73073 0.00046 0.00000 -0.00232 -0.00256 1.72817 A38 1.77343 -0.00085 0.00000 -0.00885 -0.00858 1.76484 A39 2.11114 -0.00102 0.00000 0.00508 0.00550 2.11664 A40 2.09537 0.00070 0.00000 -0.00447 -0.00454 2.09083 A41 2.00549 0.00060 0.00000 0.00415 0.00376 2.00925 A42 1.41008 0.00118 0.00000 -0.02014 -0.02042 1.38967 D1 -0.10064 0.00056 0.00000 0.03810 0.03821 -0.06243 D2 2.61473 0.00055 0.00000 0.02581 0.02593 2.64066 D3 -1.88957 0.00010 0.00000 0.03624 0.03645 -1.85312 D4 -1.40076 -0.00020 0.00000 0.01892 0.01865 -1.38211 D5 -2.01830 0.00082 0.00000 0.07040 0.07064 -1.94766 D6 -2.76699 -0.00070 0.00000 0.01090 0.01086 -2.75613 D7 -0.05162 -0.00070 0.00000 -0.00138 -0.00143 -0.05304 D8 1.72726 -0.00115 0.00000 0.00904 0.00909 1.73636 D9 2.21607 -0.00146 0.00000 -0.00827 -0.00871 2.20737 D10 1.59853 -0.00043 0.00000 0.04321 0.04329 1.64182 D11 1.63489 0.00039 0.00000 0.05981 0.05990 1.69479 D12 -1.93292 0.00038 0.00000 0.04753 0.04761 -1.88531 D13 -0.15404 -0.00006 0.00000 0.05795 0.05813 -0.09591 D14 0.33477 -0.00037 0.00000 0.04063 0.04033 0.37510 D15 -0.28277 0.00065 0.00000 0.09211 0.09233 -0.19044 D16 1.03411 -0.00076 0.00000 -0.04900 -0.04926 0.98485 D17 -3.09466 -0.00012 0.00000 -0.05753 -0.05777 3.13076 D18 -3.13543 -0.00007 0.00000 -0.04221 -0.04224 3.10551 D19 -0.98101 0.00057 0.00000 -0.05074 -0.05075 -1.03176 D20 -1.12271 -0.00119 0.00000 -0.04507 -0.04513 -1.16784 D21 1.03171 -0.00056 0.00000 -0.05360 -0.05364 0.97807 D22 -0.76046 -0.00112 0.00000 -0.06319 -0.06276 -0.82323 D23 -2.90172 -0.00082 0.00000 -0.05101 -0.05080 -2.95252 D24 1.37165 -0.00073 0.00000 -0.05467 -0.05468 1.31697 D25 -1.29875 -0.00097 0.00000 -0.01487 -0.01486 -1.31361 D26 -3.06407 0.00078 0.00000 0.00257 0.00256 -3.06152 D27 0.84542 -0.00010 0.00000 -0.04952 -0.04882 0.79660 D28 1.66908 0.00018 0.00000 0.00777 0.00790 1.67698 D29 2.16166 -0.00083 0.00000 -0.00202 -0.00215 2.15951 D30 1.79949 0.00048 0.00000 0.01318 0.01325 1.81274 D31 -0.01555 -0.00047 0.00000 -0.01474 -0.01471 -0.03026 D32 2.94141 -0.00021 0.00000 0.00017 0.00008 2.94149 D33 -2.98310 -0.00056 0.00000 -0.01112 -0.01097 -2.99407 D34 -0.02614 -0.00030 0.00000 0.00379 0.00383 -0.02232 D35 -1.94973 -0.00031 0.00000 0.02381 0.02383 -1.92590 D36 2.70817 -0.00034 0.00000 -0.00503 -0.00491 2.70326 D37 -0.02664 -0.00013 0.00000 0.01281 0.01262 -0.01402 D38 1.01606 -0.00013 0.00000 0.01962 0.01950 1.03556 D39 -0.60922 -0.00017 0.00000 -0.00922 -0.00925 -0.61847 D40 2.93916 0.00004 0.00000 0.00862 0.00828 2.94744 D41 -1.05135 -0.00060 0.00000 0.00441 0.00474 -1.04661 D42 0.60083 -0.00110 0.00000 0.00418 0.00424 0.60507 D43 -2.95724 -0.00015 0.00000 0.01837 0.01848 -2.93876 D44 1.90355 -0.00027 0.00000 0.01936 0.01959 1.92314 D45 -2.72745 -0.00076 0.00000 0.01913 0.01908 -2.70836 D46 -0.00233 0.00019 0.00000 0.03332 0.03333 0.03099 D47 -1.32577 0.00178 0.00000 0.01245 0.01244 -1.31333 D48 2.21217 0.00082 0.00000 0.00091 0.00073 2.21290 Item Value Threshold Converged? Maximum Force 0.012903 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.091043 0.001800 NO RMS Displacement 0.026953 0.001200 NO Predicted change in Energy=-8.443573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522064 2.576047 0.591728 2 6 0 -0.000564 3.859423 0.537613 3 1 0 0.505004 1.939804 -0.306078 4 1 0 0.562275 2.034831 1.547217 5 1 0 -0.375567 4.254843 -0.418371 6 1 0 -0.423589 4.325650 1.438587 7 6 0 2.340692 4.803597 1.564495 8 1 0 2.404506 5.364351 2.510886 9 6 0 2.877840 3.511329 1.519627 10 1 0 3.369502 3.114360 2.422029 11 6 0 1.564568 5.291300 0.531044 12 1 0 1.781570 5.018962 -0.512965 13 1 0 1.004462 6.227293 0.660368 14 6 0 2.626847 2.671704 0.450421 15 1 0 2.525735 3.064398 -0.573333 16 1 0 2.892384 1.607278 0.517791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386767 0.000000 3 H 1.100523 2.156931 0.000000 4 H 1.098860 2.159914 1.856613 0.000000 5 H 2.155086 1.100404 2.479399 3.109910 0.000000 6 H 2.161606 1.099123 3.098128 2.496313 1.858928 7 C 3.035731 2.725331 3.882023 3.290765 3.407485 8 H 3.873164 3.455861 4.823994 3.925325 4.188122 9 C 2.699153 3.061164 3.381307 2.746388 3.859184 10 H 3.427490 3.932364 4.126439 3.132284 4.836746 11 C 2.909140 2.121309 3.613305 3.555530 2.395779 12 H 2.962184 2.371550 3.339706 3.825712 2.290430 13 H 3.683614 2.575258 4.423351 4.307989 2.637938 14 C 2.111689 2.884712 2.368583 2.423020 3.503658 15 H 2.368660 2.872012 2.327979 3.067884 3.139861 16 H 2.561718 3.666292 2.547335 2.583007 4.308770 6 7 8 9 10 6 H 0.000000 7 C 2.808120 0.000000 8 H 3.197945 1.101895 0.000000 9 C 3.401340 1.400177 2.154142 0.000000 10 H 4.101453 2.155768 2.449810 1.101656 0.000000 11 C 2.389327 1.381392 2.151885 2.422865 3.401864 12 H 3.025222 2.162138 3.106609 2.757933 3.842295 13 H 2.502240 2.151712 2.475724 3.409447 4.288031 14 C 3.607931 2.422398 3.397837 1.382450 2.152840 15 H 3.786435 2.762131 3.849272 2.168919 3.112336 16 H 4.385554 3.408285 4.280894 2.151581 2.474886 11 12 13 14 15 11 C 0.000000 12 H 1.100551 0.000000 13 H 1.098419 1.854904 0.000000 14 C 2.827935 2.674365 3.913875 0.000000 15 H 2.665067 2.092307 3.720241 1.101138 0.000000 16 H 3.916030 3.733089 4.992906 1.099114 1.856928 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 1.450943 -0.678683 -0.287391 2 6 0 1.459230 0.706341 -0.218376 3 1 0 2.008729 -1.267134 0.456755 4 1 0 1.277422 -1.183794 -1.247727 5 1 0 1.975028 1.206993 0.614804 6 1 0 1.342237 1.308906 -1.130132 7 6 0 -1.264764 0.677954 -0.298878 8 1 0 -1.852750 1.179164 -1.084522 9 6 0 -1.247820 -0.721859 -0.271810 10 1 0 -1.845233 -1.269728 -1.017854 11 6 0 -0.408251 1.418552 0.492414 12 1 0 -0.132993 1.073230 1.500480 13 1 0 -0.306420 2.499754 0.327611 14 6 0 -0.354516 -1.408634 0.529138 15 1 0 -0.050935 -1.017432 1.512654 16 1 0 -0.224011 -2.491985 0.397345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756953 3.8587329 2.4535431 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1865893987 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111858751960 A.U. after 12 cycles Convg = 0.5583D-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 -0.000312973 0.003482066 -0.001571576 2 6 0.002368595 -0.002223472 0.000110493 3 1 -0.000249226 0.000022272 -0.000091736 4 1 -0.000239345 0.000239513 0.000349791 5 1 -0.000801148 -0.000376325 0.000333435 6 1 0.000245678 -0.000374399 0.000299717 7 6 0.001859704 -0.003804524 0.001163381 8 1 0.000227792 -0.000073799 -0.000118150 9 6 -0.000837123 0.004058263 0.000162340 10 1 -0.000578530 -0.000005892 0.000141453 11 6 -0.000354138 -0.000646535 -0.000557496 12 1 -0.000524083 0.000156415 -0.000444570 13 1 -0.000160439 0.000227375 -0.000288164 14 6 -0.001637583 -0.000513996 0.000855619 15 1 0.000337927 -0.000377872 0.000230031 16 1 0.000654890 0.000210913 -0.000574568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004058263 RMS 0.001207302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003907594 RMS 0.000568595 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07217 -0.00218 0.00542 0.00843 0.01090 Eigenvalues --- 0.01299 0.01369 0.01729 0.01880 0.02041 Eigenvalues --- 0.02298 0.02559 0.02959 0.03072 0.03365 Eigenvalues --- 0.03588 0.04184 0.04506 0.04983 0.05246 Eigenvalues --- 0.06116 0.06221 0.06875 0.08559 0.09544 Eigenvalues --- 0.09948 0.13776 0.14933 0.27650 0.30782 Eigenvalues --- 0.30868 0.31167 0.32569 0.33620 0.33934 Eigenvalues --- 0.38572 0.40336 0.40914 0.41297 0.50407 Eigenvalues --- 0.60980 0.72834 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 D39 1 0.51682 0.46110 0.22852 0.20641 0.16480 R1 A42 D36 D2 D45 1 -0.16372 0.16219 0.16012 0.15301 -0.14352 RFO step: Lambda0=1.431864667D-05 Lambda=-2.40354840D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.04531425 RMS(Int)= 0.00198146 Iteration 2 RMS(Cart)= 0.00211713 RMS(Int)= 0.00084624 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00084623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62061 -0.00351 0.00000 -0.02592 -0.02538 2.59523 R2 2.07969 0.00007 0.00000 -0.00007 -0.00007 2.07962 R3 2.07654 0.00018 0.00000 0.00281 0.00281 2.07936 R4 3.99051 -0.00035 0.00000 0.05115 0.05133 4.04184 R5 4.47612 0.00006 0.00000 0.06882 0.07034 4.54646 R6 2.07946 -0.00015 0.00000 0.00184 0.00184 2.08130 R7 2.07704 -0.00001 0.00000 0.00200 0.00200 2.07904 R8 4.00869 -0.00045 0.00000 -0.01047 -0.01128 3.99742 R9 4.48158 -0.00019 0.00000 0.00181 0.00162 4.48320 R10 4.86653 -0.00003 0.00000 -0.02784 -0.02770 4.83883 R11 5.42732 -0.00043 0.00000 0.21770 0.21542 5.64273 R12 2.08228 -0.00013 0.00000 0.00059 0.00059 2.08287 R13 2.64595 -0.00391 0.00000 -0.02586 -0.02506 2.62089 R14 2.61045 0.00121 0.00000 0.00076 0.00094 2.61140 R15 2.08183 -0.00014 0.00000 0.00167 0.00167 2.08350 R16 2.61245 0.00052 0.00000 -0.00060 0.00005 2.61250 R17 2.07974 0.00020 0.00000 0.00205 0.00236 2.08210 R18 2.07571 0.00032 0.00000 0.00046 0.00100 2.07671 R19 2.08085 -0.00023 0.00000 0.00205 0.00263 2.08348 R20 2.07702 -0.00008 0.00000 0.00054 0.00054 2.07756 A1 2.09134 0.00001 0.00000 0.00084 0.00120 2.09254 A2 2.09847 -0.00044 0.00000 -0.00204 -0.00244 2.09603 A3 1.90827 0.00054 0.00000 0.02799 0.02623 1.93450 A4 2.00996 0.00030 0.00000 0.01041 0.01035 2.02031 A5 1.55785 0.00007 0.00000 0.01232 0.01231 1.57016 A6 1.29849 -0.00003 0.00000 -0.03152 -0.02962 1.26887 A7 1.61483 -0.00026 0.00000 -0.06173 -0.06039 1.55445 A8 2.09241 -0.00033 0.00000 -0.07723 -0.07838 2.01403 A9 2.08850 0.00001 0.00000 -0.00021 0.00023 2.08872 A10 2.10089 -0.00016 0.00000 -0.00003 -0.00045 2.10044 A11 1.92488 -0.00009 0.00000 -0.01284 -0.01473 1.91016 A12 1.75846 0.00008 0.00000 -0.04193 -0.04296 1.71550 A13 2.34897 -0.00002 0.00000 -0.00204 -0.00560 2.34337 A14 2.01369 0.00005 0.00000 -0.00160 -0.00148 2.01220 A15 1.57699 0.00027 0.00000 -0.00487 -0.00457 1.57242 A16 1.26143 0.00009 0.00000 0.01911 0.01976 1.28119 A17 1.41416 0.00016 0.00000 -0.03480 -0.03419 1.37997 A18 1.63402 0.00031 0.00000 0.07037 0.07067 1.70470 A19 1.57098 0.00007 0.00000 0.02269 0.02405 1.59503 A20 2.03192 0.00010 0.00000 0.03228 0.03275 2.06467 A21 1.28816 0.00010 0.00000 0.04267 0.04449 1.33264 A22 2.45443 -0.00024 0.00000 -0.04227 -0.04377 2.41066 A23 1.08903 -0.00017 0.00000 -0.00581 -0.00459 1.08444 A24 0.76452 -0.00002 0.00000 0.00118 0.00129 0.76581 A25 0.79957 0.00004 0.00000 0.00139 0.00291 0.80247 A26 1.50042 -0.00011 0.00000 -0.00120 0.00020 1.50061 A27 2.06574 -0.00015 0.00000 -0.00178 -0.00187 2.06387 A28 2.08911 0.00007 0.00000 -0.00441 -0.00437 2.08474 A29 2.11462 0.00008 0.00000 0.00398 0.00390 2.11852 A30 2.06864 -0.00031 0.00000 -0.00392 -0.00418 2.06446 A31 2.11259 0.00031 0.00000 0.01565 0.01603 2.12862 A32 2.08944 -0.00002 0.00000 -0.00950 -0.00977 2.07968 A33 1.74559 -0.00033 0.00000 -0.00592 -0.00683 1.73877 A34 2.10777 0.00052 0.00000 0.01148 0.01175 2.11953 A35 2.09354 0.00007 0.00000 0.00193 0.00182 2.09536 A36 2.00765 -0.00053 0.00000 -0.00852 -0.00860 1.99905 A37 1.72817 -0.00044 0.00000 0.00259 0.00031 1.72848 A38 1.76484 0.00055 0.00000 0.00730 0.00868 1.77352 A39 2.11664 0.00020 0.00000 0.02062 0.02195 2.13859 A40 2.09083 0.00012 0.00000 -0.00484 -0.00470 2.08613 A41 2.00925 -0.00045 0.00000 -0.02397 -0.02546 1.98379 A42 1.38967 -0.00070 0.00000 -0.06119 -0.06138 1.32828 D1 -0.06243 0.00010 0.00000 0.05543 0.05541 -0.00702 D2 2.64066 -0.00014 0.00000 0.05026 0.05065 2.69131 D3 -1.85312 -0.00019 0.00000 0.07021 0.07074 -1.78238 D4 -1.38211 -0.00005 0.00000 0.05604 0.05607 -1.32605 D5 -1.94766 -0.00016 0.00000 0.11598 0.11660 -1.83106 D6 -2.75613 0.00036 0.00000 0.02946 0.02906 -2.72707 D7 -0.05304 0.00012 0.00000 0.02429 0.02430 -0.02875 D8 1.73636 0.00007 0.00000 0.04424 0.04439 1.78075 D9 2.20737 0.00021 0.00000 0.03007 0.02972 2.23708 D10 1.64182 0.00010 0.00000 0.09001 0.09025 1.73207 D11 1.69479 0.00054 0.00000 0.08932 0.08879 1.78358 D12 -1.88531 0.00031 0.00000 0.08415 0.08403 -1.80128 D13 -0.09591 0.00025 0.00000 0.10410 0.10412 0.00822 D14 0.37510 0.00040 0.00000 0.08992 0.08945 0.46455 D15 -0.19044 0.00028 0.00000 0.14987 0.14998 -0.04046 D16 0.98485 -0.00026 0.00000 -0.10404 -0.10497 0.87988 D17 3.13076 -0.00010 0.00000 -0.10602 -0.10712 3.02364 D18 3.10551 -0.00011 0.00000 -0.09257 -0.09266 3.01285 D19 -1.03176 0.00004 0.00000 -0.09455 -0.09482 -1.12657 D20 -1.16784 0.00019 0.00000 -0.08203 -0.08210 -1.24995 D21 0.97807 0.00034 0.00000 -0.08400 -0.08425 0.89382 D22 -0.82323 -0.00007 0.00000 -0.08356 -0.08283 -0.90606 D23 -2.95252 -0.00018 0.00000 -0.07813 -0.07775 -3.03027 D24 1.31697 -0.00024 0.00000 -0.07667 -0.07644 1.24053 D25 -1.31361 0.00003 0.00000 0.00403 0.00486 -1.30875 D26 -3.06152 0.00007 0.00000 -0.04578 -0.04626 -3.10777 D27 0.79660 -0.00028 0.00000 -0.11478 -0.11262 0.68398 D28 1.67698 -0.00006 0.00000 -0.00290 -0.00294 1.67404 D29 2.15951 0.00027 0.00000 0.00505 0.00478 2.16429 D30 1.81274 -0.00005 0.00000 -0.00494 -0.00541 1.80733 D31 -0.03026 0.00029 0.00000 -0.02481 -0.02497 -0.05523 D32 2.94149 0.00015 0.00000 -0.01074 -0.01121 2.93028 D33 -2.99407 0.00032 0.00000 -0.01013 -0.01005 -3.00412 D34 -0.02232 0.00018 0.00000 0.00394 0.00371 -0.01861 D35 -1.92590 0.00004 0.00000 0.03753 0.03729 -1.88861 D36 2.70326 0.00005 0.00000 0.03207 0.03212 2.73538 D37 -0.01402 -0.00001 0.00000 0.02077 0.02034 0.00632 D38 1.03556 0.00000 0.00000 0.02293 0.02246 1.05802 D39 -0.61847 0.00000 0.00000 0.01747 0.01729 -0.60118 D40 2.94744 -0.00006 0.00000 0.00617 0.00551 2.95295 D41 -1.04661 0.00015 0.00000 0.03636 0.03683 -1.00978 D42 0.60507 0.00022 0.00000 0.05675 0.05704 0.66211 D43 -2.93876 -0.00027 0.00000 0.02757 0.02786 -2.91090 D44 1.92314 -0.00002 0.00000 0.05116 0.05127 1.97441 D45 -2.70836 0.00006 0.00000 0.07156 0.07148 -2.63688 D46 0.03099 -0.00043 0.00000 0.04238 0.04230 0.07329 D47 -1.31333 -0.00017 0.00000 -0.00768 -0.00837 -1.32170 D48 2.21290 0.00018 0.00000 0.01665 0.01551 2.22841 Item Value Threshold Converged? Maximum Force 0.003908 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.153001 0.001800 NO RMS Displacement 0.045871 0.001200 NO Predicted change in Energy=-7.845501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508800 2.598668 0.547564 2 6 0 -0.013095 3.868730 0.572637 3 1 0 0.493705 2.017847 -0.387042 4 1 0 0.573425 2.010312 1.475157 5 1 0 -0.438486 4.301682 -0.346399 6 1 0 -0.393813 4.294760 1.512821 7 6 0 2.338423 4.803331 1.551710 8 1 0 2.385939 5.370513 2.495588 9 6 0 2.874994 3.524664 1.526459 10 1 0 3.373560 3.149259 2.435359 11 6 0 1.562538 5.278815 0.511738 12 1 0 1.761703 4.989779 -0.532653 13 1 0 1.003812 6.218123 0.626698 14 6 0 2.645706 2.655430 0.476172 15 1 0 2.601262 2.991713 -0.572883 16 1 0 2.899257 1.591545 0.588135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373339 0.000000 3 H 1.100486 2.145600 0.000000 4 H 1.100349 2.147618 1.863920 0.000000 5 H 2.144009 1.101378 2.467090 3.097161 0.000000 6 H 2.150153 1.100179 3.095400 2.481062 1.859770 7 C 3.035847 2.713245 3.862728 3.304850 3.400837 8 H 3.873187 3.421762 4.809416 3.951891 4.146887 9 C 2.722972 3.060917 3.406248 2.755561 3.884650 10 H 3.474733 3.931514 4.188031 3.171742 4.857772 11 C 2.880075 2.115341 3.547411 3.548187 2.386479 12 H 2.907584 2.372409 3.234409 3.784247 2.312790 13 H 3.654005 2.560600 4.350884 4.314022 2.588414 14 C 2.138851 2.924145 2.404736 2.389246 3.591518 15 H 2.405885 2.986007 2.329108 3.044624 3.317737 16 H 2.594269 3.696973 2.630473 2.524217 4.399855 6 7 8 9 10 6 H 0.000000 7 C 2.779437 0.000000 8 H 3.138486 1.102206 0.000000 9 C 3.358323 1.386916 2.141388 0.000000 10 H 4.044298 2.142032 2.431665 1.102541 0.000000 11 C 2.407870 1.381892 2.149898 2.414384 3.393395 12 H 3.051764 2.170700 3.115265 2.761507 3.846387 13 H 2.537301 2.153711 2.474160 3.400825 4.278421 14 C 3.605651 2.421711 3.393700 1.382478 2.147569 15 H 3.875379 2.804450 3.888518 2.183164 3.109789 16 H 4.359671 3.399792 4.264092 2.148952 2.462453 11 12 13 14 15 11 C 0.000000 12 H 1.101799 0.000000 13 H 1.098949 1.851302 0.000000 14 C 2.838427 2.692280 3.925717 0.000000 15 H 2.736090 2.167659 3.794807 1.102532 0.000000 16 H 3.922833 3.754756 4.999943 1.099398 1.843159 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 1.351569 -0.870380 -0.251955 2 6 0 1.546418 0.489063 -0.249218 3 1 0 1.810812 -1.491857 0.531583 4 1 0 1.101471 -1.390020 -1.189075 5 1 0 2.156968 0.950803 0.542652 6 1 0 1.480563 1.061908 -1.186185 7 6 0 -1.140749 0.862741 -0.283785 8 1 0 -1.629875 1.463483 -1.067828 9 6 0 -1.347103 -0.508738 -0.283018 10 1 0 -2.033496 -0.934206 -1.033643 11 6 0 -0.177438 1.445962 0.517158 12 1 0 0.060604 1.044078 1.515049 13 1 0 0.091589 2.501856 0.374327 14 6 0 -0.590192 -1.362229 0.497933 15 1 0 -0.262592 -1.099350 1.517321 16 1 0 -0.631068 -2.445209 0.313109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3833799 3.8440335 2.4460093 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1517340211 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112236702814 A.U. after 15 cycles Convg = 0.2457D-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 0.003718958 -0.009070473 0.000435263 2 6 -0.003771400 0.007666023 -0.000890314 3 1 0.000774948 -0.000457179 0.000533584 4 1 -0.000711703 -0.000610715 -0.000667604 5 1 -0.000396832 0.000472907 0.000523239 6 1 0.000584697 0.000336743 -0.000186874 7 6 -0.005390582 0.010344198 -0.000774105 8 1 0.000645128 0.000870182 -0.000115902 9 6 0.005827181 -0.011431886 -0.001938290 10 1 -0.001441778 -0.000918247 0.000921612 11 6 -0.000007406 0.001545458 -0.000782850 12 1 0.000278559 -0.000503349 0.000976579 13 1 0.000206169 0.000244430 0.000146066 14 6 0.002185649 0.000042007 -0.001212383 15 1 -0.002662924 0.001704560 0.002745789 16 1 0.000161335 -0.000234659 0.000286189 ------------------------------------------------------------------- Cartesian Forces: Max 0.011431886 RMS 0.003266046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011666483 RMS 0.001562983 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 19 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07302 0.00121 0.00593 0.00899 0.01118 Eigenvalues --- 0.01281 0.01364 0.01635 0.01843 0.02077 Eigenvalues --- 0.02380 0.02602 0.03022 0.03118 0.03347 Eigenvalues --- 0.03624 0.04151 0.04562 0.04974 0.05253 Eigenvalues --- 0.06117 0.06244 0.06835 0.08579 0.09524 Eigenvalues --- 0.09973 0.13776 0.14977 0.27623 0.30783 Eigenvalues --- 0.30868 0.31210 0.32556 0.33674 0.33932 Eigenvalues --- 0.38796 0.40336 0.40953 0.41341 0.51073 Eigenvalues --- 0.60948 0.72774 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.51939 0.45700 0.22581 0.20843 -0.16388 D36 D39 D2 A42 R5 1 0.16194 0.16189 0.15870 0.14509 0.13794 RFO step: Lambda0=5.755345906D-05 Lambda=-1.14504685D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01788459 RMS(Int)= 0.00033242 Iteration 2 RMS(Cart)= 0.00026952 RMS(Int)= 0.00010420 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59523 0.00958 0.00000 0.01827 0.01833 2.61356 R2 2.07962 -0.00022 0.00000 -0.00072 -0.00072 2.07890 R3 2.07936 -0.00028 0.00000 -0.00141 -0.00141 2.07795 R4 4.04184 0.00058 0.00000 -0.03112 -0.03121 4.01063 R5 4.54646 -0.00180 0.00000 -0.06256 -0.06229 4.48417 R6 2.08130 -0.00010 0.00000 -0.00216 -0.00216 2.07914 R7 2.07904 -0.00023 0.00000 -0.00094 -0.00094 2.07810 R8 3.99742 0.00090 0.00000 0.00379 0.00372 4.00114 R9 4.48320 -0.00024 0.00000 -0.00859 -0.00864 4.47457 R10 4.83883 0.00063 0.00000 0.02606 0.02603 4.86486 R11 5.64273 0.00084 0.00000 -0.10913 -0.10934 5.53339 R12 2.08287 0.00038 0.00000 -0.00064 -0.00064 2.08223 R13 2.62089 0.01167 0.00000 0.02037 0.02044 2.64133 R14 2.61140 -0.00095 0.00000 0.00015 0.00009 2.61148 R15 2.08350 0.00042 0.00000 -0.00114 -0.00114 2.08236 R16 2.61250 -0.00180 0.00000 -0.00161 -0.00148 2.61103 R17 2.08210 -0.00058 0.00000 -0.00205 -0.00204 2.08005 R18 2.07671 -0.00044 0.00000 -0.00022 -0.00016 2.07655 R19 2.08348 -0.00064 0.00000 -0.00366 -0.00351 2.07997 R20 2.07756 0.00029 0.00000 -0.00073 -0.00073 2.07683 A1 2.09254 0.00023 0.00000 0.00170 0.00168 2.09421 A2 2.09603 0.00069 0.00000 -0.00078 -0.00077 2.09527 A3 1.93450 -0.00114 0.00000 -0.01348 -0.01339 1.92111 A4 2.02031 -0.00075 0.00000 -0.00745 -0.00757 2.01274 A5 1.57016 0.00005 0.00000 0.00375 0.00367 1.57383 A6 1.26887 0.00057 0.00000 0.01459 0.01489 1.28376 A7 1.55445 0.00056 0.00000 0.02560 0.02561 1.58006 A8 2.01403 0.00069 0.00000 0.03552 0.03541 2.04944 A9 2.08872 0.00040 0.00000 0.00552 0.00541 2.09413 A10 2.10044 -0.00010 0.00000 -0.00646 -0.00627 2.09417 A11 1.91016 0.00045 0.00000 0.00749 0.00738 1.91753 A12 1.71550 0.00003 0.00000 0.00312 0.00302 1.71852 A13 2.34337 0.00029 0.00000 0.00395 0.00382 2.34720 A14 2.01220 -0.00025 0.00000 -0.00016 -0.00022 2.01198 A15 1.57242 -0.00044 0.00000 0.00057 0.00056 1.57298 A16 1.28119 0.00019 0.00000 0.00639 0.00638 1.28757 A17 1.37997 -0.00051 0.00000 -0.00258 -0.00251 1.37746 A18 1.70470 0.00051 0.00000 0.00225 0.00238 1.70708 A19 1.59503 -0.00022 0.00000 -0.00577 -0.00574 1.58929 A20 2.06467 -0.00020 0.00000 -0.00344 -0.00349 2.06117 A21 1.33264 -0.00005 0.00000 0.00088 0.00086 1.33350 A22 2.41066 -0.00019 0.00000 -0.00962 -0.00975 2.40092 A23 1.08444 0.00059 0.00000 -0.00699 -0.00702 1.07742 A24 0.76581 0.00001 0.00000 -0.00163 -0.00164 0.76417 A25 0.80247 0.00032 0.00000 -0.01188 -0.01180 0.79068 A26 1.50061 0.00047 0.00000 -0.01164 -0.01165 1.48896 A27 2.06387 0.00059 0.00000 0.00204 0.00202 2.06589 A28 2.08474 -0.00006 0.00000 0.00324 0.00325 2.08798 A29 2.11852 -0.00048 0.00000 -0.00290 -0.00297 2.11555 A30 2.06446 0.00067 0.00000 0.00120 0.00108 2.06554 A31 2.12862 -0.00076 0.00000 -0.01223 -0.01214 2.11648 A32 2.07968 0.00004 0.00000 0.00819 0.00802 2.08769 A33 1.73877 0.00052 0.00000 -0.00363 -0.00368 1.73509 A34 2.11953 -0.00093 0.00000 -0.00376 -0.00379 2.11573 A35 2.09536 -0.00014 0.00000 -0.00161 -0.00161 2.09374 A36 1.99905 0.00100 0.00000 0.00394 0.00395 2.00300 A37 1.72848 0.00132 0.00000 0.00661 0.00624 1.73472 A38 1.77352 -0.00076 0.00000 -0.00115 -0.00105 1.77247 A39 2.13859 -0.00074 0.00000 -0.02057 -0.02055 2.11804 A40 2.08613 -0.00035 0.00000 0.00637 0.00636 2.09249 A41 1.98379 0.00127 0.00000 0.01859 0.01855 2.00234 A42 1.32828 0.00232 0.00000 0.03074 0.03093 1.35921 D1 -0.00702 0.00038 0.00000 0.01008 0.01009 0.00307 D2 2.69131 0.00046 0.00000 0.00723 0.00727 2.69857 D3 -1.78238 0.00044 0.00000 0.00182 0.00187 -1.78050 D4 -1.32605 0.00015 0.00000 0.00099 0.00102 -1.32503 D5 -1.83106 0.00050 0.00000 0.00459 0.00467 -1.82639 D6 -2.72707 0.00009 0.00000 0.02949 0.02947 -2.69760 D7 -0.02875 0.00017 0.00000 0.02663 0.02665 -0.00209 D8 1.78075 0.00015 0.00000 0.02123 0.02126 1.80202 D9 2.23708 -0.00015 0.00000 0.02040 0.02041 2.25749 D10 1.73207 0.00020 0.00000 0.02400 0.02406 1.75613 D11 1.78358 -0.00020 0.00000 0.00661 0.00656 1.79014 D12 -1.80128 -0.00012 0.00000 0.00375 0.00374 -1.79754 D13 0.00822 -0.00014 0.00000 -0.00165 -0.00165 0.00657 D14 0.46455 -0.00043 0.00000 -0.00248 -0.00251 0.46204 D15 -0.04046 -0.00008 0.00000 0.00112 0.00114 -0.03932 D16 0.87988 0.00067 0.00000 0.01657 0.01659 0.89646 D17 3.02364 0.00051 0.00000 0.02531 0.02525 3.04889 D18 3.01285 0.00068 0.00000 0.01689 0.01687 3.02972 D19 -1.12657 0.00052 0.00000 0.02564 0.02554 -1.10103 D20 -1.24995 -0.00008 0.00000 0.00915 0.00928 -1.24067 D21 0.89382 -0.00023 0.00000 0.01789 0.01795 0.91176 D22 -0.90606 -0.00004 0.00000 -0.00289 -0.00293 -0.90899 D23 -3.03027 -0.00040 0.00000 -0.01076 -0.01069 -3.04096 D24 1.24053 -0.00013 0.00000 -0.01053 -0.01041 1.23011 D25 -1.30875 0.00037 0.00000 -0.00796 -0.00773 -1.31648 D26 -3.10777 0.00038 0.00000 0.02200 0.02190 -3.08587 D27 0.68398 0.00024 0.00000 0.03407 0.03382 0.71780 D28 1.67404 0.00106 0.00000 0.02376 0.02378 1.69781 D29 2.16429 0.00046 0.00000 0.02370 0.02378 2.18807 D30 1.80733 0.00087 0.00000 0.02661 0.02650 1.83383 D31 -0.05523 0.00057 0.00000 0.05192 0.05181 -0.00342 D32 2.93028 0.00011 0.00000 0.03158 0.03154 2.96182 D33 -3.00412 0.00028 0.00000 0.03745 0.03729 -2.96683 D34 -0.01861 -0.00018 0.00000 0.01711 0.01702 -0.00159 D35 -1.88861 -0.00059 0.00000 -0.02749 -0.02754 -1.91615 D36 2.73538 -0.00021 0.00000 -0.01728 -0.01734 2.71803 D37 0.00632 -0.00024 0.00000 -0.01412 -0.01415 -0.00783 D38 1.05802 -0.00023 0.00000 -0.01298 -0.01298 1.04504 D39 -0.60118 0.00015 0.00000 -0.00277 -0.00279 -0.60396 D40 2.95295 0.00012 0.00000 0.00038 0.00041 2.95336 D41 -1.00978 -0.00033 0.00000 -0.02716 -0.02727 -1.03705 D42 0.66211 -0.00094 0.00000 -0.04909 -0.04909 0.61302 D43 -2.91090 -0.00015 0.00000 -0.03239 -0.03247 -2.94337 D44 1.97441 -0.00074 0.00000 -0.04830 -0.04842 1.92599 D45 -2.63688 -0.00135 0.00000 -0.07022 -0.07025 -2.70713 D46 0.07329 -0.00056 0.00000 -0.05353 -0.05363 0.01967 D47 -1.32170 0.00059 0.00000 0.01150 0.01118 -1.31052 D48 2.22841 0.00017 0.00000 -0.00223 -0.00250 2.22591 Item Value Threshold Converged? Maximum Force 0.011666 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.083231 0.001800 NO RMS Displacement 0.017862 0.001200 NO Predicted change in Energy=-5.741078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518763 2.583095 0.550312 2 6 0 -0.003670 3.863472 0.572532 3 1 0 0.503884 1.999235 -0.381955 4 1 0 0.563900 1.990673 1.475584 5 1 0 -0.436622 4.296630 -0.341494 6 1 0 -0.376075 4.288843 1.515758 7 6 0 2.340162 4.811889 1.550705 8 1 0 2.406020 5.392475 2.484886 9 6 0 2.869941 3.518560 1.533863 10 1 0 3.335530 3.131848 2.454699 11 6 0 1.566407 5.282470 0.506861 12 1 0 1.766882 4.981555 -0.532773 13 1 0 1.015500 6.227143 0.614530 14 6 0 2.638255 2.662461 0.474381 15 1 0 2.567208 3.035757 -0.558619 16 1 0 2.901646 1.599065 0.561790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383038 0.000000 3 H 1.100107 2.155003 0.000000 4 H 1.099604 2.155230 1.858528 0.000000 5 H 2.155059 1.100235 2.482783 3.101653 0.000000 6 H 2.154622 1.099682 3.101281 2.483294 1.858255 7 C 3.047262 2.711063 3.875321 3.334668 3.399476 8 H 3.898324 3.435339 4.832285 3.998044 4.155708 9 C 2.714867 3.049714 3.402489 2.766886 3.880169 10 H 3.444125 3.902318 4.165050 3.153233 4.837824 11 C 2.895872 2.117312 3.563507 3.574825 2.388244 12 H 2.912642 2.367839 3.242243 3.798162 2.315413 13 H 3.678309 2.574375 4.373778 4.346611 2.597983 14 C 2.122336 2.903761 2.393474 2.399303 3.576454 15 H 2.372922 2.928144 2.315793 3.040301 3.264956 16 H 2.578096 3.683546 2.607691 2.540361 4.385978 6 7 8 9 10 6 H 0.000000 7 C 2.766359 0.000000 8 H 3.145992 1.101867 0.000000 9 C 3.336207 1.397730 2.152028 0.000000 10 H 3.999532 2.151860 2.444450 1.101935 0.000000 11 C 2.403832 1.381938 2.151658 2.421840 3.398389 12 H 3.044436 2.167560 3.111851 2.761897 3.847995 13 H 2.550627 2.152695 2.475570 3.408891 4.283645 14 C 3.579912 2.422267 3.398388 1.381697 2.151320 15 H 3.812634 2.766848 3.852665 2.168692 3.111212 16 H 4.346080 3.408146 4.281811 2.151834 2.474022 11 12 13 14 15 11 C 0.000000 12 H 1.100717 0.000000 13 H 1.098862 1.852665 0.000000 14 C 2.830965 2.674294 3.919175 0.000000 15 H 2.680405 2.104120 3.737516 1.100675 0.000000 16 H 3.918335 3.731889 4.997942 1.099011 1.852363 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 1.441767 -0.721856 -0.249987 2 6 0 1.471395 0.660861 -0.253494 3 1 0 1.972597 -1.281246 0.534575 4 1 0 1.273578 -1.271390 -1.187459 5 1 0 2.028270 1.200901 0.526738 6 1 0 1.328632 1.211283 -1.194746 7 6 0 -1.238671 0.727220 -0.285144 8 1 0 -1.813820 1.265333 -1.055695 9 6 0 -1.272365 -0.670104 -0.286190 10 1 0 -1.875527 -1.178338 -1.055706 11 6 0 -0.349724 1.421522 0.513272 12 1 0 -0.063341 1.046813 1.507836 13 1 0 -0.214602 2.502904 0.372367 14 6 0 -0.417350 -1.408631 0.509179 15 1 0 -0.116735 -1.056629 1.507784 16 1 0 -0.329359 -2.493702 0.358496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3741993 3.8561743 2.4512533 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1749828873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111661525513 A.U. after 14 cycles Convg = 0.6390D-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 0.000096486 0.000252763 0.000068084 2 6 0.000136081 -0.000393467 0.000001005 3 1 0.000033427 -0.000017749 0.000005476 4 1 -0.000162135 -0.000003693 -0.000011997 5 1 -0.000056099 -0.000024529 -0.000010897 6 1 0.000079079 0.000049204 -0.000024267 7 6 0.000064904 -0.000283978 -0.000134981 8 1 0.000070040 0.000022785 -0.000036131 9 6 -0.000197061 0.000332551 0.000047308 10 1 -0.000152884 -0.000046096 0.000044926 11 6 0.000210877 -0.000001165 0.000135526 12 1 0.000033338 -0.000042531 -0.000042933 13 1 -0.000059205 0.000016586 -0.000027602 14 6 0.000163031 -0.000021702 -0.000023430 15 1 -0.000320364 0.000149309 0.000135089 16 1 0.000060484 0.000011712 -0.000125177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393467 RMS 0.000132569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000356535 RMS 0.000059817 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 19 20 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07379 0.00115 0.00578 0.00867 0.01131 Eigenvalues --- 0.01306 0.01362 0.01619 0.01839 0.02074 Eigenvalues --- 0.02406 0.02582 0.03031 0.03128 0.03343 Eigenvalues --- 0.03692 0.04111 0.04588 0.05003 0.05281 Eigenvalues --- 0.06136 0.06267 0.06850 0.08610 0.09566 Eigenvalues --- 0.09942 0.13757 0.15121 0.27899 0.30784 Eigenvalues --- 0.30869 0.31229 0.32632 0.33682 0.33936 Eigenvalues --- 0.38807 0.40340 0.40956 0.41349 0.51946 Eigenvalues --- 0.60965 0.72853 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.51829 0.45955 0.22401 0.20378 -0.16667 D36 D39 D2 A42 R5 1 0.16181 0.16108 0.15881 0.14483 0.13620 RFO step: Lambda0=1.798299086D-09 Lambda=-2.79582181D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00773712 RMS(Int)= 0.00004903 Iteration 2 RMS(Cart)= 0.00004295 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 -0.00026 0.00000 -0.00158 -0.00157 2.61199 R2 2.07890 0.00000 0.00000 0.00056 0.00056 2.07946 R3 2.07795 -0.00001 0.00000 0.00007 0.00007 2.07802 R4 4.01063 0.00000 0.00000 -0.00871 -0.00871 4.00192 R5 4.48417 -0.00002 0.00000 -0.01940 -0.01938 4.46480 R6 2.07914 0.00002 0.00000 0.00010 0.00010 2.07924 R7 2.07810 -0.00003 0.00000 -0.00015 -0.00015 2.07795 R8 4.00114 0.00004 0.00000 0.00863 0.00862 4.00976 R9 4.47457 0.00003 0.00000 0.00298 0.00297 4.47754 R10 4.86486 0.00000 0.00000 0.00690 0.00691 4.87177 R11 5.53339 -0.00022 0.00000 -0.04526 -0.04530 5.48809 R12 2.08223 -0.00001 0.00000 -0.00005 -0.00005 2.08217 R13 2.64133 -0.00036 0.00000 -0.00368 -0.00366 2.63767 R14 2.61148 -0.00014 0.00000 -0.00072 -0.00071 2.61077 R15 2.08236 -0.00001 0.00000 -0.00018 -0.00018 2.08217 R16 2.61103 0.00000 0.00000 0.00085 0.00086 2.61189 R17 2.08005 0.00004 0.00000 -0.00013 -0.00012 2.07993 R18 2.07655 0.00005 0.00000 -0.00031 -0.00030 2.07625 R19 2.07997 -0.00004 0.00000 0.00164 0.00164 2.08162 R20 2.07683 -0.00001 0.00000 -0.00052 -0.00052 2.07631 A1 2.09421 0.00001 0.00000 -0.00047 -0.00047 2.09374 A2 2.09527 -0.00002 0.00000 -0.00074 -0.00074 2.09453 A3 1.92111 -0.00002 0.00000 -0.00497 -0.00500 1.91611 A4 2.01274 0.00000 0.00000 -0.00064 -0.00064 2.01210 A5 1.57383 -0.00001 0.00000 -0.00084 -0.00084 1.57299 A6 1.28376 0.00001 0.00000 0.00370 0.00375 1.28751 A7 1.58006 0.00006 0.00000 0.01052 0.01055 1.59060 A8 2.04944 0.00005 0.00000 0.01472 0.01470 2.06414 A9 2.09413 0.00000 0.00000 -0.00055 -0.00054 2.09359 A10 2.09417 0.00000 0.00000 0.00133 0.00133 2.09550 A11 1.91753 -0.00001 0.00000 0.00338 0.00334 1.92087 A12 1.71852 -0.00003 0.00000 0.00718 0.00716 1.72568 A13 2.34720 0.00000 0.00000 0.00235 0.00230 2.34949 A14 2.01198 0.00001 0.00000 0.00038 0.00037 2.01235 A15 1.57298 0.00002 0.00000 0.00001 0.00001 1.57300 A16 1.28757 0.00003 0.00000 -0.00338 -0.00337 1.28421 A17 1.37746 0.00000 0.00000 0.00329 0.00330 1.38076 A18 1.70708 -0.00002 0.00000 -0.01121 -0.01121 1.69587 A19 1.58929 -0.00001 0.00000 -0.00636 -0.00633 1.58296 A20 2.06117 0.00000 0.00000 -0.00771 -0.00770 2.05348 A21 1.33350 0.00000 0.00000 -0.00820 -0.00817 1.32533 A22 2.40092 -0.00002 0.00000 0.00510 0.00505 2.40597 A23 1.07742 -0.00006 0.00000 0.00054 0.00056 1.07798 A24 0.76417 0.00001 0.00000 -0.00125 -0.00125 0.76292 A25 0.79068 -0.00008 0.00000 -0.00076 -0.00073 0.78994 A26 1.48896 -0.00005 0.00000 -0.00070 -0.00068 1.48828 A27 2.06589 -0.00001 0.00000 0.00115 0.00115 2.06704 A28 2.08798 0.00000 0.00000 0.00035 0.00034 2.08833 A29 2.11555 0.00001 0.00000 -0.00102 -0.00102 2.11452 A30 2.06554 0.00000 0.00000 0.00106 0.00106 2.06660 A31 2.11648 0.00002 0.00000 -0.00088 -0.00088 2.11560 A32 2.08769 -0.00002 0.00000 -0.00029 -0.00029 2.08741 A33 1.73509 -0.00002 0.00000 -0.00234 -0.00236 1.73273 A34 2.11573 -0.00001 0.00000 0.00080 0.00080 2.11653 A35 2.09374 0.00004 0.00000 0.00212 0.00212 2.09586 A36 2.00300 -0.00001 0.00000 -0.00087 -0.00088 2.00212 A37 1.73472 -0.00006 0.00000 -0.00200 -0.00205 1.73267 A38 1.77247 0.00002 0.00000 0.00464 0.00465 1.77712 A39 2.11804 -0.00001 0.00000 -0.00123 -0.00122 2.11682 A40 2.09249 0.00005 0.00000 0.00369 0.00370 2.09619 A41 2.00234 -0.00002 0.00000 -0.00104 -0.00106 2.00128 A42 1.35921 0.00000 0.00000 0.01166 0.01164 1.37086 D1 0.00307 0.00002 0.00000 -0.00692 -0.00692 -0.00385 D2 2.69857 0.00002 0.00000 -0.00386 -0.00386 2.69471 D3 -1.78050 0.00000 0.00000 -0.00891 -0.00890 -1.78941 D4 -1.32503 0.00000 0.00000 -0.00701 -0.00700 -1.33203 D5 -1.82639 0.00002 0.00000 -0.01369 -0.01369 -1.84008 D6 -2.69760 0.00005 0.00000 -0.00201 -0.00201 -2.69961 D7 -0.00209 0.00005 0.00000 0.00105 0.00104 -0.00105 D8 1.80202 0.00003 0.00000 -0.00400 -0.00400 1.79802 D9 2.25749 0.00003 0.00000 -0.00210 -0.00210 2.25539 D10 1.75613 0.00005 0.00000 -0.00878 -0.00879 1.74734 D11 1.79014 0.00000 0.00000 -0.01155 -0.01155 1.77859 D12 -1.79754 0.00000 0.00000 -0.00849 -0.00850 -1.80604 D13 0.00657 -0.00002 0.00000 -0.01354 -0.01354 -0.00697 D14 0.46204 -0.00002 0.00000 -0.01164 -0.01164 0.45040 D15 -0.03932 0.00000 0.00000 -0.01832 -0.01833 -0.05764 D16 0.89646 0.00001 0.00000 0.01509 0.01506 0.91153 D17 3.04889 0.00005 0.00000 0.01988 0.01986 3.06875 D18 3.02972 0.00001 0.00000 0.01305 0.01304 3.04276 D19 -1.10103 0.00005 0.00000 0.01784 0.01784 -1.08320 D20 -1.24067 0.00001 0.00000 0.01248 0.01248 -1.22818 D21 0.91176 0.00005 0.00000 0.01728 0.01728 0.92904 D22 -0.90899 -0.00001 0.00000 0.00939 0.00941 -0.89958 D23 -3.04096 -0.00001 0.00000 0.00921 0.00922 -3.03175 D24 1.23011 -0.00002 0.00000 0.00890 0.00891 1.23902 D25 -1.31648 -0.00004 0.00000 -0.00360 -0.00359 -1.32007 D26 -3.08587 0.00001 0.00000 0.00426 0.00425 -3.08162 D27 0.71780 0.00007 0.00000 0.01704 0.01708 0.73488 D28 1.69781 -0.00002 0.00000 -0.00199 -0.00200 1.69581 D29 2.18807 0.00000 0.00000 -0.00376 -0.00378 2.18430 D30 1.83383 0.00002 0.00000 -0.00023 -0.00024 1.83359 D31 -0.00342 0.00005 0.00000 0.00601 0.00601 0.00260 D32 2.96182 0.00006 0.00000 0.00531 0.00530 2.96712 D33 -2.96683 0.00003 0.00000 0.00292 0.00292 -2.96390 D34 -0.00159 0.00005 0.00000 0.00221 0.00221 0.00062 D35 -1.91615 -0.00001 0.00000 -0.00722 -0.00722 -1.92337 D36 2.71803 0.00002 0.00000 -0.00299 -0.00298 2.71505 D37 -0.00783 -0.00005 0.00000 -0.00854 -0.00855 -0.01638 D38 1.04504 0.00001 0.00000 -0.00401 -0.00402 1.04103 D39 -0.60396 0.00003 0.00000 0.00022 0.00022 -0.60374 D40 2.95336 -0.00003 0.00000 -0.00533 -0.00534 2.94802 D41 -1.03705 -0.00008 0.00000 -0.01071 -0.01070 -1.04775 D42 0.61302 -0.00011 0.00000 -0.02016 -0.02015 0.59286 D43 -2.94337 -0.00008 0.00000 -0.01639 -0.01638 -2.95975 D44 1.92599 -0.00006 0.00000 -0.01129 -0.01129 1.91470 D45 -2.70713 -0.00010 0.00000 -0.02075 -0.02074 -2.72787 D46 0.01967 -0.00006 0.00000 -0.01697 -0.01697 0.00270 D47 -1.31052 0.00004 0.00000 0.00683 0.00683 -1.30369 D48 2.22591 -0.00001 0.00000 0.00217 0.00218 2.22809 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.033008 0.001800 NO RMS Displacement 0.007739 0.001200 NO Predicted change in Energy=-1.411952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520622 2.579390 0.557140 2 6 0 -0.000221 3.859654 0.568856 3 1 0 0.504731 1.988076 -0.370750 4 1 0 0.560789 1.993487 1.486827 5 1 0 -0.426927 4.287596 -0.350613 6 1 0 -0.375665 4.293039 1.507125 7 6 0 2.341093 4.811316 1.553189 8 1 0 2.409501 5.391919 2.487142 9 6 0 2.866230 3.518209 1.534560 10 1 0 3.327063 3.126276 2.455465 11 6 0 1.570560 5.284924 0.508828 12 1 0 1.771233 4.985005 -0.530986 13 1 0 1.017151 6.227977 0.616234 14 6 0 2.634807 2.666369 0.471003 15 1 0 2.549741 3.047395 -0.559038 16 1 0 2.907021 1.604539 0.546078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382206 0.000000 3 H 1.100402 2.154215 0.000000 4 H 1.099642 2.154062 1.858430 0.000000 5 H 2.154027 1.100289 2.481165 3.100758 0.000000 6 H 2.154622 1.099604 3.100704 2.483002 1.858453 7 C 3.047577 2.712254 3.878718 3.333773 3.400100 8 H 3.899115 3.440119 4.835478 3.995961 4.161455 9 C 2.708987 3.043963 3.398263 2.764437 3.871785 10 H 3.432031 3.894606 4.153138 3.142252 4.828580 11 C 2.902520 2.121874 3.574753 3.579061 2.392333 12 H 2.921478 2.369413 3.257498 3.806038 2.313184 13 H 3.682692 2.578031 4.383318 4.347080 2.604848 14 C 2.117726 2.894283 2.388693 2.405456 3.560568 15 H 2.362669 2.904172 2.310774 3.041745 3.231422 16 H 2.577859 3.679419 2.599745 2.557556 4.372420 6 7 8 9 10 6 H 0.000000 7 C 2.766136 0.000000 8 H 3.150417 1.101839 0.000000 9 C 3.333317 1.395795 2.151001 0.000000 10 H 3.996359 2.150721 2.444598 1.101837 0.000000 11 C 2.401713 1.381562 2.151510 2.419126 3.396242 12 H 3.040047 2.167647 3.111601 2.759889 3.846345 13 H 2.545115 2.153517 2.477485 3.406649 4.282408 14 C 3.575269 2.420370 3.397676 1.382151 2.151470 15 H 3.791920 2.759792 3.846514 2.169097 3.114110 16 H 4.350595 3.408514 4.284799 2.154273 2.477474 11 12 13 14 15 11 C 0.000000 12 H 1.100652 0.000000 13 H 1.098702 1.851953 0.000000 14 C 2.826815 2.669423 3.914454 0.000000 15 H 2.665646 2.088347 3.721048 1.101545 0.000000 16 H 3.915706 3.725270 4.995269 1.098736 1.852233 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 -1.471487 0.658440 -0.254698 2 6 0 -1.439334 -0.723384 -0.250253 3 1 0 -2.029750 1.197691 0.525325 4 1 0 -1.329304 1.208819 -1.196016 5 1 0 -1.969012 -1.282711 0.535387 6 1 0 -1.272623 -1.273522 -1.187635 7 6 0 1.272091 -0.667981 -0.288045 8 1 0 1.873650 -1.176526 -1.058471 9 6 0 1.236437 0.727357 -0.286466 10 1 0 1.809345 1.267226 -1.057414 11 6 0 0.420039 -1.405613 0.511092 12 1 0 0.117119 -1.047129 1.506664 13 1 0 0.332341 -2.491361 0.367539 14 6 0 0.348524 1.420295 0.514653 15 1 0 0.056454 1.040337 1.506483 16 1 0 0.214168 2.502493 0.380433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3799035 3.8585710 2.4561240 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2220557112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111666791431 A.U. after 16 cycles Convg = 0.2992D-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 -0.000146802 -0.000536593 -0.000043742 2 6 -0.000534177 0.000495508 -0.000079046 3 1 0.000000596 -0.000041452 0.000081981 4 1 0.000145133 -0.000020235 -0.000022324 5 1 -0.000015230 0.000056579 0.000070238 6 1 0.000016431 -0.000001699 -0.000000225 7 6 -0.000708367 0.001783649 0.000062493 8 1 -0.000100509 0.000013241 0.000077626 9 6 0.000939240 -0.002269302 -0.000333932 10 1 0.000175457 -0.000020951 -0.000007683 11 6 -0.000188482 0.000186874 -0.000189721 12 1 -0.000002085 -0.000018112 -0.000066072 13 1 0.000046593 0.000130267 0.000074596 14 6 0.000008806 0.000360212 -0.000225476 15 1 0.000471886 -0.000086769 0.000404823 16 1 -0.000108490 -0.000031216 0.000196464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269302 RMS 0.000490060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002009089 RMS 0.000226564 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 19 20 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07412 0.00093 0.00825 0.00930 0.01156 Eigenvalues --- 0.01260 0.01368 0.01666 0.01855 0.02075 Eigenvalues --- 0.02417 0.02576 0.03036 0.03151 0.03324 Eigenvalues --- 0.03717 0.04102 0.04636 0.05035 0.05294 Eigenvalues --- 0.06150 0.06279 0.06882 0.08620 0.09595 Eigenvalues --- 0.09941 0.13671 0.15255 0.28185 0.30785 Eigenvalues --- 0.30869 0.31287 0.32666 0.33730 0.33943 Eigenvalues --- 0.38930 0.40343 0.40981 0.41406 0.52942 Eigenvalues --- 0.61001 0.72941 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.51527 0.46488 0.21682 0.19358 -0.16692 D39 D36 A42 D2 D45 1 0.16213 0.15966 0.15707 0.15541 -0.14294 RFO step: Lambda0=3.109127676D-06 Lambda=-2.85155904D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282701 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61199 0.00066 0.00000 0.00137 0.00137 2.61336 R2 2.07946 -0.00005 0.00000 -0.00036 -0.00036 2.07909 R3 2.07802 0.00000 0.00000 0.00008 0.00008 2.07810 R4 4.00192 0.00024 0.00000 0.00158 0.00158 4.00350 R5 4.46480 -0.00007 0.00000 0.00989 0.00989 4.47469 R6 2.07924 -0.00003 0.00000 -0.00019 -0.00019 2.07906 R7 2.07795 -0.00001 0.00000 0.00009 0.00009 2.07804 R8 4.00976 0.00009 0.00000 -0.00530 -0.00530 4.00446 R9 4.47754 0.00002 0.00000 -0.00111 -0.00111 4.47643 R10 4.87177 0.00012 0.00000 -0.00310 -0.00310 4.86868 R11 5.48809 0.00039 0.00000 0.01765 0.01765 5.50574 R12 2.08217 0.00007 0.00000 -0.00001 -0.00001 2.08216 R13 2.63767 0.00201 0.00000 0.00411 0.00411 2.64178 R14 2.61077 0.00011 0.00000 0.00079 0.00079 2.61157 R15 2.08217 0.00007 0.00000 -0.00002 -0.00002 2.08215 R16 2.61189 -0.00048 0.00000 -0.00074 -0.00074 2.61115 R17 2.07993 0.00002 0.00000 0.00030 0.00030 2.08023 R18 2.07625 -0.00002 0.00000 0.00038 0.00038 2.07662 R19 2.08162 -0.00028 0.00000 -0.00190 -0.00191 2.07971 R20 2.07631 0.00002 0.00000 0.00029 0.00029 2.07660 A1 2.09374 -0.00002 0.00000 0.00076 0.00076 2.09450 A2 2.09453 0.00007 0.00000 -0.00026 -0.00026 2.09426 A3 1.91611 0.00005 0.00000 0.00220 0.00219 1.91830 A4 2.01210 -0.00005 0.00000 -0.00032 -0.00032 2.01178 A5 1.57299 -0.00002 0.00000 0.00138 0.00137 1.57436 A6 1.28751 0.00005 0.00000 0.00181 0.00181 1.28932 A7 1.59060 -0.00007 0.00000 -0.00420 -0.00420 1.58641 A8 2.06414 -0.00013 0.00000 -0.00585 -0.00585 2.05830 A9 2.09359 0.00004 0.00000 0.00069 0.00069 2.09428 A10 2.09550 0.00000 0.00000 -0.00099 -0.00099 2.09451 A11 1.92087 0.00006 0.00000 -0.00147 -0.00147 1.91940 A12 1.72568 0.00004 0.00000 -0.00204 -0.00204 1.72364 A13 2.34949 0.00004 0.00000 -0.00115 -0.00116 2.34834 A14 2.01235 -0.00003 0.00000 -0.00064 -0.00064 2.01171 A15 1.57300 -0.00006 0.00000 0.00229 0.00229 1.57529 A16 1.28421 -0.00004 0.00000 0.00310 0.00310 1.28730 A17 1.38076 -0.00004 0.00000 0.00126 0.00127 1.38202 A18 1.69587 0.00014 0.00000 0.00559 0.00559 1.70146 A19 1.58296 -0.00002 0.00000 0.00144 0.00144 1.58440 A20 2.05348 -0.00001 0.00000 0.00191 0.00191 2.05539 A21 1.32533 -0.00003 0.00000 0.00164 0.00165 1.32698 A22 2.40597 -0.00005 0.00000 -0.00282 -0.00283 2.40314 A23 1.07798 0.00013 0.00000 -0.00089 -0.00089 1.07709 A24 0.76292 0.00001 0.00000 0.00066 0.00066 0.76358 A25 0.78994 0.00016 0.00000 0.00006 0.00007 0.79001 A26 1.48828 0.00014 0.00000 -0.00021 -0.00021 1.48807 A27 2.06704 0.00008 0.00000 -0.00081 -0.00081 2.06624 A28 2.08833 0.00002 0.00000 -0.00009 -0.00009 2.08824 A29 2.11452 -0.00010 0.00000 0.00060 0.00060 2.11512 A30 2.06660 0.00012 0.00000 0.00008 0.00009 2.06669 A31 2.11560 -0.00018 0.00000 -0.00121 -0.00122 2.11438 A32 2.08741 0.00005 0.00000 0.00113 0.00113 2.08854 A33 1.73273 0.00005 0.00000 0.00161 0.00161 1.73434 A34 2.11653 -0.00004 0.00000 -0.00022 -0.00022 2.11631 A35 2.09586 -0.00007 0.00000 -0.00192 -0.00192 2.09394 A36 2.00212 0.00010 0.00000 0.00048 0.00048 2.00260 A37 1.73267 0.00016 0.00000 0.00139 0.00139 1.73406 A38 1.77712 -0.00004 0.00000 -0.00268 -0.00269 1.77444 A39 2.11682 0.00004 0.00000 -0.00125 -0.00127 2.11555 A40 2.09619 -0.00017 0.00000 -0.00163 -0.00162 2.09456 A41 2.00128 0.00012 0.00000 0.00149 0.00150 2.00277 A42 1.37086 0.00023 0.00000 -0.00473 -0.00474 1.36612 D1 -0.00385 0.00000 0.00000 0.00167 0.00167 -0.00218 D2 2.69471 0.00000 0.00000 -0.00089 -0.00089 2.69382 D3 -1.78941 0.00002 0.00000 -0.00057 -0.00057 -1.78997 D4 -1.33203 0.00002 0.00000 -0.00078 -0.00078 -1.33281 D5 -1.84008 -0.00001 0.00000 -0.00023 -0.00023 -1.84031 D6 -2.69961 -0.00002 0.00000 0.00130 0.00130 -2.69831 D7 -0.00105 -0.00002 0.00000 -0.00126 -0.00126 -0.00231 D8 1.79802 0.00000 0.00000 -0.00094 -0.00094 1.79708 D9 2.25539 0.00000 0.00000 -0.00115 -0.00115 2.25424 D10 1.74734 -0.00003 0.00000 -0.00060 -0.00060 1.74674 D11 1.77859 0.00000 0.00000 0.00524 0.00524 1.78383 D12 -1.80604 0.00000 0.00000 0.00268 0.00268 -1.80336 D13 -0.00697 0.00002 0.00000 0.00300 0.00300 -0.00397 D14 0.45040 0.00002 0.00000 0.00279 0.00279 0.45319 D15 -0.05764 -0.00001 0.00000 0.00334 0.00334 -0.05431 D16 0.91153 0.00015 0.00000 -0.00309 -0.00310 0.90843 D17 3.06875 0.00001 0.00000 -0.00524 -0.00524 3.06351 D18 3.04276 0.00013 0.00000 -0.00118 -0.00118 3.04158 D19 -1.08320 0.00000 0.00000 -0.00333 -0.00333 -1.08653 D20 -1.22818 0.00008 0.00000 -0.00152 -0.00152 -1.22970 D21 0.92904 -0.00005 0.00000 -0.00367 -0.00366 0.92538 D22 -0.89958 0.00000 0.00000 -0.00172 -0.00172 -0.90130 D23 -3.03175 -0.00002 0.00000 -0.00312 -0.00312 -3.03487 D24 1.23902 0.00001 0.00000 -0.00253 -0.00253 1.23649 D25 -1.32007 0.00016 0.00000 0.00206 0.00206 -1.31801 D26 -3.08162 0.00007 0.00000 0.00274 0.00273 -3.07889 D27 0.73488 -0.00005 0.00000 -0.00216 -0.00216 0.73272 D28 1.69581 0.00020 0.00000 0.00331 0.00331 1.69912 D29 2.18430 0.00017 0.00000 0.00469 0.00468 2.18898 D30 1.83359 0.00010 0.00000 0.00210 0.00210 1.83569 D31 0.00260 -0.00004 0.00000 -0.00367 -0.00367 -0.00107 D32 2.96712 -0.00010 0.00000 -0.00358 -0.00358 2.96354 D33 -2.96390 0.00000 0.00000 -0.00171 -0.00171 -2.96561 D34 0.00062 -0.00006 0.00000 -0.00162 -0.00162 -0.00100 D35 -1.92337 0.00000 0.00000 0.00361 0.00362 -1.91975 D36 2.71505 0.00002 0.00000 0.00045 0.00045 2.71550 D37 -0.01638 0.00004 0.00000 0.00506 0.00506 -0.01132 D38 1.04103 -0.00004 0.00000 0.00156 0.00156 1.04259 D39 -0.60374 -0.00001 0.00000 -0.00160 -0.00160 -0.60534 D40 2.94802 0.00001 0.00000 0.00301 0.00301 2.95103 D41 -1.04775 0.00013 0.00000 0.00452 0.00452 -1.04323 D42 0.59286 0.00014 0.00000 0.01108 0.01108 0.60394 D43 -2.95975 0.00013 0.00000 0.00747 0.00747 -2.95228 D44 1.91470 0.00007 0.00000 0.00450 0.00450 1.91920 D45 -2.72787 0.00008 0.00000 0.01106 0.01106 -2.71681 D46 0.00270 0.00007 0.00000 0.00745 0.00745 0.01015 D47 -1.30369 -0.00011 0.00000 -0.00528 -0.00528 -1.30896 D48 2.22809 -0.00004 0.00000 -0.00121 -0.00119 2.22690 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.016161 0.001800 NO RMS Displacement 0.002827 0.001200 NO Predicted change in Energy=-1.272313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520440 2.580982 0.554964 2 6 0 -0.001511 3.861558 0.568823 3 1 0 0.503506 1.989938 -0.372851 4 1 0 0.563019 1.994625 1.484303 5 1 0 -0.431851 4.290032 -0.348583 6 1 0 -0.375938 4.292664 1.508604 7 6 0 2.340412 4.811289 1.552359 8 1 0 2.406990 5.391259 2.486832 9 6 0 2.868588 3.517061 1.534324 10 1 0 3.332006 3.127068 2.454744 11 6 0 1.568256 5.283737 0.508116 12 1 0 1.769811 4.984914 -0.532009 13 1 0 1.016455 6.227831 0.616687 14 6 0 2.635706 2.664888 0.471862 15 1 0 2.558293 3.045256 -0.557949 16 1 0 2.903549 1.602069 0.550835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382931 0.000000 3 H 1.100210 2.155168 0.000000 4 H 1.099682 2.154585 1.858114 0.000000 5 H 2.155019 1.100189 2.483125 3.101311 0.000000 6 H 2.154710 1.099653 3.100941 2.482582 1.858030 7 C 3.046533 2.711814 3.878231 3.331270 3.401577 8 H 3.897287 3.437968 4.834255 3.992796 4.160684 9 C 2.710939 3.047678 3.400447 2.763325 3.877592 10 H 3.436900 3.899809 4.157977 3.145071 4.835054 11 C 2.899137 2.119068 3.571961 3.575151 2.392030 12 H 2.919131 2.368827 3.255570 3.803116 2.315992 13 H 3.680944 2.576392 4.382013 4.344928 2.604688 14 C 2.118561 2.897643 2.390685 2.402150 3.567089 15 H 2.367904 2.913513 2.317349 3.042324 3.245653 16 H 2.576334 3.680351 2.600740 2.550205 4.377098 6 7 8 9 10 6 H 0.000000 7 C 2.765762 0.000000 8 H 3.147781 1.101834 0.000000 9 C 3.336041 1.397971 2.152432 0.000000 10 H 4.000330 2.152710 2.446068 1.101827 0.000000 11 C 2.400644 1.381982 2.151826 2.421799 3.398735 12 H 3.040978 2.168022 3.111996 2.762542 3.848732 13 H 2.545416 2.152890 2.476062 3.408919 4.284269 14 C 3.576938 2.421097 3.397869 1.381760 2.151805 15 H 3.799523 2.760388 3.846728 2.167139 3.111534 16 H 4.348753 3.408705 4.283996 2.153060 2.476705 11 12 13 14 15 11 C 0.000000 12 H 1.100809 0.000000 13 H 1.098902 1.852537 0.000000 14 C 2.828274 2.672087 3.916314 0.000000 15 H 2.669731 2.093956 3.726368 1.100537 0.000000 16 H 3.916569 3.728478 4.996312 1.098891 1.852401 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 1.455587 -0.691349 -0.253502 2 6 0 1.456158 0.691579 -0.250683 3 1 0 2.001964 -1.243370 0.525733 4 1 0 1.298386 -1.239085 -1.194019 5 1 0 2.001349 1.239747 0.532064 6 1 0 1.301607 1.243490 -1.189163 7 6 0 -1.255404 0.698172 -0.287072 8 1 0 -1.843372 1.221268 -1.058241 9 6 0 -1.255145 -0.699799 -0.285937 10 1 0 -1.843598 -1.224797 -1.055431 11 6 0 -0.384190 1.414631 0.511394 12 1 0 -0.090587 1.049278 1.507433 13 1 0 -0.273102 2.498450 0.367923 14 6 0 -0.382616 -1.413642 0.513051 15 1 0 -0.087892 -1.044676 1.507125 16 1 0 -0.271094 -2.497860 0.373069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766804 3.8584758 2.4541012 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1998128528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655491690 A.U. after 17 cycles Convg = 0.4135D-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 0.000095182 -0.000085785 0.000048894 2 6 -0.000012759 0.000136679 0.000061010 3 1 0.000025886 0.000024569 -0.000022047 4 1 -0.000025305 -0.000008558 -0.000014765 5 1 0.000022237 0.000006596 -0.000024672 6 1 -0.000013499 -0.000017512 0.000017222 7 6 0.000175600 -0.000509338 -0.000023711 8 1 0.000010753 -0.000009385 -0.000016615 9 6 -0.000251438 0.000674336 0.000128053 10 1 -0.000018165 0.000037150 -0.000012969 11 6 0.000043022 -0.000093901 0.000050093 12 1 -0.000006485 -0.000009497 0.000042997 13 1 -0.000009917 -0.000003674 -0.000018348 14 6 -0.000024522 -0.000150494 -0.000030619 15 1 0.000012927 0.000014291 -0.000198021 16 1 -0.000023518 -0.000005474 0.000013499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674336 RMS 0.000140954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000562387 RMS 0.000064083 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 19 20 21 22 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07974 -0.00041 0.00827 0.00891 0.01207 Eigenvalues --- 0.01277 0.01433 0.01654 0.01855 0.02082 Eigenvalues --- 0.02419 0.02564 0.03039 0.03146 0.03337 Eigenvalues --- 0.03725 0.04217 0.04662 0.05059 0.05320 Eigenvalues --- 0.06157 0.06294 0.06930 0.08674 0.09631 Eigenvalues --- 0.09941 0.13591 0.15430 0.28445 0.30786 Eigenvalues --- 0.30870 0.31425 0.32681 0.33763 0.33951 Eigenvalues --- 0.39351 0.40357 0.41044 0.41692 0.53478 Eigenvalues --- 0.61060 0.72991 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 R1 1 0.50253 0.46716 0.22592 0.19984 -0.16377 D39 A42 D45 D36 D2 1 0.16035 0.15943 -0.15681 0.15512 0.15311 RFO step: Lambda0=5.989505645D-07 Lambda=-4.13354325D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.06082741 RMS(Int)= 0.00286013 Iteration 2 RMS(Cart)= 0.00275967 RMS(Int)= 0.00135345 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00135344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61336 0.00004 0.00000 -0.00573 -0.00523 2.60813 R2 2.07909 0.00000 0.00000 -0.00048 -0.00048 2.07861 R3 2.07810 -0.00001 0.00000 -0.00079 -0.00079 2.07731 R4 4.00350 -0.00011 0.00000 0.06215 0.06273 4.06623 R5 4.47469 0.00005 0.00000 0.04887 0.05057 4.52526 R6 2.07906 0.00001 0.00000 0.00092 0.00092 2.07998 R7 2.07804 0.00001 0.00000 0.00005 0.00005 2.07809 R8 4.00446 -0.00004 0.00000 -0.00477 -0.00619 3.99826 R9 4.47643 -0.00002 0.00000 -0.00033 -0.00075 4.47568 R10 4.86868 -0.00003 0.00000 -0.01936 -0.01898 4.84970 R11 5.50574 0.00000 0.00000 0.19800 0.19490 5.70064 R12 2.08216 -0.00002 0.00000 0.00030 0.00030 2.08246 R13 2.64178 -0.00056 0.00000 -0.01680 -0.01562 2.62616 R14 2.61157 -0.00005 0.00000 -0.00533 -0.00485 2.60672 R15 2.08215 -0.00003 0.00000 0.00126 0.00126 2.08341 R16 2.61115 0.00020 0.00000 0.00175 0.00250 2.61365 R17 2.08023 -0.00002 0.00000 -0.00133 -0.00044 2.07979 R18 2.07662 0.00003 0.00000 0.00000 0.00092 2.07754 R19 2.07971 0.00011 0.00000 0.00597 0.00687 2.08658 R20 2.07660 0.00000 0.00000 -0.00043 -0.00043 2.07617 A1 2.09450 0.00002 0.00000 -0.00165 -0.00062 2.09388 A2 2.09426 -0.00002 0.00000 0.00555 0.00480 2.09907 A3 1.91830 -0.00004 0.00000 0.01780 0.01420 1.93251 A4 2.01178 0.00000 0.00000 0.00487 0.00464 2.01642 A5 1.57436 0.00000 0.00000 0.00285 0.00337 1.57773 A6 1.28932 -0.00002 0.00000 -0.04709 -0.04449 1.24482 A7 1.58641 0.00003 0.00000 -0.04213 -0.03951 1.54689 A8 2.05830 0.00005 0.00000 -0.06025 -0.06169 1.99661 A9 2.09428 0.00000 0.00000 0.00260 0.00306 2.09734 A10 2.09451 -0.00001 0.00000 -0.00411 -0.00463 2.08988 A11 1.91940 -0.00003 0.00000 -0.01504 -0.01805 1.90135 A12 1.72364 -0.00002 0.00000 -0.06160 -0.06286 1.66078 A13 2.34834 -0.00002 0.00000 -0.00671 -0.01353 2.33481 A14 2.01171 0.00001 0.00000 0.00088 0.00114 2.01285 A15 1.57529 0.00001 0.00000 -0.01602 -0.01555 1.55973 A16 1.28730 0.00001 0.00000 0.02699 0.02856 1.31586 A17 1.38202 0.00000 0.00000 -0.05819 -0.05689 1.32513 A18 1.70146 -0.00004 0.00000 0.08518 0.08499 1.78645 A19 1.58440 0.00001 0.00000 0.03379 0.03603 1.62043 A20 2.05539 0.00001 0.00000 0.04564 0.04518 2.10057 A21 1.32698 0.00001 0.00000 0.06875 0.07197 1.39895 A22 2.40314 0.00002 0.00000 -0.06248 -0.06396 2.33918 A23 1.07709 -0.00003 0.00000 -0.01367 -0.01167 1.06542 A24 0.76358 0.00000 0.00000 0.00112 0.00135 0.76492 A25 0.79001 -0.00004 0.00000 -0.01276 -0.01053 0.77947 A26 1.48807 -0.00003 0.00000 -0.01158 -0.00938 1.47869 A27 2.06624 -0.00003 0.00000 0.00007 -0.00005 2.06618 A28 2.08824 -0.00002 0.00000 -0.00078 -0.00073 2.08750 A29 2.11512 0.00005 0.00000 0.00023 0.00020 2.11532 A30 2.06669 -0.00006 0.00000 -0.00925 -0.00949 2.05720 A31 2.11438 0.00005 0.00000 0.01830 0.01858 2.13296 A32 2.08854 0.00000 0.00000 -0.00856 -0.00870 2.07984 A33 1.73434 0.00000 0.00000 -0.01242 -0.01411 1.72023 A34 2.11631 0.00000 0.00000 0.00184 0.00235 2.11865 A35 2.09394 0.00002 0.00000 0.00852 0.00856 2.10250 A36 2.00260 -0.00002 0.00000 -0.00286 -0.00326 1.99934 A37 1.73406 -0.00004 0.00000 0.00088 -0.00173 1.73233 A38 1.77444 -0.00003 0.00000 -0.01657 -0.01484 1.75959 A39 2.11555 -0.00003 0.00000 0.00605 0.00795 2.12350 A40 2.09456 0.00005 0.00000 -0.00321 -0.00302 2.09154 A41 2.00277 -0.00001 0.00000 0.00545 0.00335 2.00613 A42 1.36612 -0.00007 0.00000 -0.04957 -0.05067 1.31546 D1 -0.00218 0.00000 0.00000 0.09683 0.09698 0.09481 D2 2.69382 0.00001 0.00000 0.09543 0.09618 2.79001 D3 -1.78997 0.00001 0.00000 0.12577 0.12696 -1.66301 D4 -1.33281 0.00000 0.00000 0.09990 0.09963 -1.23318 D5 -1.84031 0.00001 0.00000 0.19560 0.19618 -1.64413 D6 -2.69831 -0.00001 0.00000 0.07326 0.07265 -2.62565 D7 -0.00231 0.00000 0.00000 0.07186 0.07186 0.06955 D8 1.79708 -0.00001 0.00000 0.10221 0.10263 1.89971 D9 2.25424 -0.00001 0.00000 0.07633 0.07530 2.32954 D10 1.74674 0.00000 0.00000 0.17204 0.17185 1.91859 D11 1.78383 -0.00001 0.00000 0.11152 0.11051 1.89433 D12 -1.80336 0.00000 0.00000 0.11012 0.10971 -1.69365 D13 -0.00397 -0.00001 0.00000 0.14047 0.14048 0.13651 D14 0.45319 -0.00001 0.00000 0.11459 0.11315 0.56634 D15 -0.05431 0.00000 0.00000 0.21029 0.20970 0.15539 D16 0.90843 -0.00006 0.00000 -0.13344 -0.13456 0.77387 D17 3.06351 -0.00003 0.00000 -0.14212 -0.14324 2.92027 D18 3.04158 -0.00004 0.00000 -0.12988 -0.13034 2.91124 D19 -1.08653 -0.00002 0.00000 -0.13855 -0.13901 -1.22554 D20 -1.22970 -0.00004 0.00000 -0.12543 -0.12585 -1.35555 D21 0.92538 -0.00002 0.00000 -0.13410 -0.13453 0.79085 D22 -0.90130 0.00000 0.00000 -0.11760 -0.11678 -1.01808 D23 -3.03487 0.00001 0.00000 -0.10998 -0.10972 3.13860 D24 1.23649 -0.00001 0.00000 -0.11097 -0.11075 1.12574 D25 -1.31801 -0.00004 0.00000 -0.00332 -0.00238 -1.32039 D26 -3.07889 -0.00002 0.00000 -0.05129 -0.05269 -3.13158 D27 0.73272 0.00000 0.00000 -0.11816 -0.11474 0.61798 D28 1.69912 -0.00005 0.00000 0.01605 0.01624 1.71536 D29 2.18898 -0.00005 0.00000 0.02149 0.02159 2.21057 D30 1.83569 -0.00003 0.00000 0.01901 0.01879 1.85447 D31 -0.00107 0.00000 0.00000 0.01474 0.01465 0.01358 D32 2.96354 0.00002 0.00000 0.01698 0.01622 2.97976 D33 -2.96561 -0.00001 0.00000 0.01796 0.01849 -2.94712 D34 -0.00100 0.00001 0.00000 0.02019 0.02005 0.01905 D35 -1.91975 0.00001 0.00000 0.02533 0.02494 -1.89481 D36 2.71550 -0.00001 0.00000 0.02979 0.03009 2.74559 D37 -0.01132 0.00000 0.00000 0.00932 0.00857 -0.00275 D38 1.04259 0.00002 0.00000 0.02216 0.02113 1.06372 D39 -0.60534 0.00001 0.00000 0.02662 0.02628 -0.57906 D40 2.95103 0.00002 0.00000 0.00616 0.00476 2.95578 D41 -1.04323 -0.00004 0.00000 0.02581 0.02708 -1.01616 D42 0.60394 -0.00001 0.00000 0.02199 0.02250 0.62645 D43 -2.95228 0.00000 0.00000 0.04657 0.04732 -2.90496 D44 1.91920 -0.00003 0.00000 0.02805 0.02863 1.94783 D45 -2.71681 0.00000 0.00000 0.02424 0.02406 -2.69275 D46 0.01015 0.00002 0.00000 0.04881 0.04888 0.05903 D47 -1.30896 0.00004 0.00000 0.00974 0.00969 -1.29928 D48 2.22690 0.00001 0.00000 -0.01168 -0.01250 2.21439 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.212482 0.001800 NO RMS Displacement 0.061175 0.001200 NO Predicted change in Energy=-1.378136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510271 2.595755 0.501338 2 6 0 -0.009356 3.868534 0.623287 3 1 0 0.514876 2.095656 -0.478345 4 1 0 0.552819 1.928689 1.374031 5 1 0 -0.499940 4.350404 -0.236142 6 1 0 -0.320984 4.238239 1.610961 7 6 0 2.338604 4.822486 1.531823 8 1 0 2.402718 5.422438 2.453958 9 6 0 2.862221 3.535251 1.543429 10 1 0 3.307517 3.168473 2.482938 11 6 0 1.568217 5.271055 0.479168 12 1 0 1.751709 4.930830 -0.551292 13 1 0 1.017564 6.219501 0.555904 14 6 0 2.661388 2.648272 0.501388 15 1 0 2.626462 2.986454 -0.549140 16 1 0 2.893645 1.583135 0.637756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380163 0.000000 3 H 1.099953 2.152094 0.000000 4 H 1.099264 2.154683 1.860273 0.000000 5 H 2.154808 1.100677 2.484432 3.092841 0.000000 6 H 2.149420 1.099679 3.107173 2.480664 1.859138 7 C 3.059907 2.692281 3.847383 3.404114 3.377261 8 H 3.922273 3.403539 4.819733 4.098128 4.100161 9 C 2.738663 3.033758 3.416143 2.818346 3.890434 10 H 3.475533 3.866527 4.209391 3.217934 4.825670 11 C 2.876973 2.115790 3.479872 3.605998 2.374139 12 H 2.846362 2.368429 3.094073 3.762587 2.346516 13 H 3.659489 2.566349 4.281175 4.392766 2.534498 14 C 2.151758 2.938838 2.423380 2.392774 3.665406 15 H 2.394663 3.016651 2.292886 3.019511 3.425306 16 H 2.593160 3.694681 2.677107 2.478099 4.465187 6 7 8 9 10 6 H 0.000000 7 C 2.724154 0.000000 8 H 3.087317 1.101992 0.000000 9 C 3.260605 1.389707 2.145153 0.000000 10 H 3.882109 2.139901 2.428963 1.102493 0.000000 11 C 2.432436 1.379417 2.149211 2.412491 3.385427 12 H 3.074261 2.166922 3.114003 2.751133 3.838358 13 H 2.613476 2.156203 2.481243 3.403405 4.273888 14 C 3.557203 2.427590 3.402270 1.383082 2.148170 15 H 3.862699 2.790032 3.873329 2.176145 3.112951 16 H 4.281419 3.405998 4.275494 2.152206 2.467648 11 12 13 14 15 11 C 0.000000 12 H 1.100576 0.000000 13 H 1.099389 1.850817 0.000000 14 C 2.841568 2.673148 3.931769 0.000000 15 H 2.719687 2.132087 3.776541 1.104171 0.000000 16 H 3.922074 3.731610 5.002226 1.098661 1.857259 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 1.417822 -0.796282 -0.204211 2 6 0 1.496097 0.578567 -0.296485 3 1 0 1.887351 -1.317772 0.642835 4 1 0 1.260591 -1.404107 -1.106546 5 1 0 2.101715 1.147799 0.425104 6 1 0 1.335159 1.070247 -1.266869 7 6 0 -1.186124 0.809435 -0.268809 8 1 0 -1.724758 1.402278 -1.025642 9 6 0 -1.310057 -0.574321 -0.302622 10 1 0 -1.933913 -1.016618 -1.096769 11 6 0 -0.253489 1.423745 0.540887 12 1 0 0.029282 0.997326 1.515297 13 1 0 -0.043451 2.497563 0.433853 14 6 0 -0.529130 -1.403800 0.481619 15 1 0 -0.227934 -1.119165 1.505072 16 1 0 -0.494750 -2.481614 0.271398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3667845 3.8444234 2.4470295 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1230216195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112124565851 A.U. after 14 cycles Convg = 0.8034D-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 -0.001660162 0.000086236 -0.000003936 2 6 -0.001920331 -0.002929545 -0.000685427 3 1 -0.000069224 -0.000268400 0.000411821 4 1 0.000775698 0.000204285 0.000030195 5 1 0.000869200 0.000407895 -0.000009092 6 1 -0.000034415 0.000589918 -0.000210546 7 6 -0.003288286 0.009064767 -0.000868669 8 1 -0.000002404 0.000325844 0.000176576 9 6 0.004325778 -0.013416348 -0.002139460 10 1 -0.000097660 -0.000716063 0.000398900 11 6 -0.000331393 0.002729061 -0.001090003 12 1 0.000275686 -0.000202114 -0.000151373 13 1 0.000614633 -0.000067983 0.000464905 14 6 0.000995237 0.004343418 0.001010473 15 1 -0.001255799 -0.000405639 0.003230010 16 1 0.000803441 0.000254667 -0.000564375 ------------------------------------------------------------------- Cartesian Forces: Max 0.013416348 RMS 0.002735256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010230380 RMS 0.001193805 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 21 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08505 0.00133 0.00836 0.00890 0.01190 Eigenvalues --- 0.01278 0.01444 0.01818 0.01947 0.02138 Eigenvalues --- 0.02409 0.02568 0.03037 0.03175 0.03348 Eigenvalues --- 0.03736 0.04197 0.04698 0.05032 0.05317 Eigenvalues --- 0.06088 0.06309 0.06876 0.08659 0.09630 Eigenvalues --- 0.09947 0.13605 0.15499 0.28387 0.30785 Eigenvalues --- 0.30868 0.31508 0.32672 0.33717 0.33949 Eigenvalues --- 0.39475 0.40365 0.41051 0.41910 0.53650 Eigenvalues --- 0.61083 0.72839 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 D39 1 0.50964 0.45657 0.22914 0.20548 0.17488 D36 R1 D2 D45 A42 1 0.16780 -0.16209 0.16187 -0.15708 0.15412 RFO step: Lambda0=2.690815261D-04 Lambda=-9.52602871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03531711 RMS(Int)= 0.00093551 Iteration 2 RMS(Cart)= 0.00090860 RMS(Int)= 0.00043011 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00043011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60813 0.00024 0.00000 0.00589 0.00601 2.61415 R2 2.07861 -0.00025 0.00000 0.00014 0.00014 2.07875 R3 2.07731 -0.00007 0.00000 0.00053 0.00053 2.07784 R4 4.06623 0.00190 0.00000 -0.05377 -0.05367 4.01256 R5 4.52526 -0.00097 0.00000 -0.05142 -0.05076 4.47449 R6 2.07998 -0.00020 0.00000 -0.00060 -0.00060 2.07938 R7 2.07809 0.00002 0.00000 0.00016 0.00016 2.07825 R8 3.99826 0.00126 0.00000 -0.00370 -0.00417 3.99409 R9 4.47568 0.00042 0.00000 -0.00052 -0.00065 4.47504 R10 4.84970 0.00083 0.00000 0.01379 0.01388 4.86358 R11 5.70064 -0.00029 0.00000 -0.13584 -0.13683 5.56382 R12 2.08246 0.00033 0.00000 -0.00039 -0.00039 2.08207 R13 2.62616 0.01023 0.00000 0.01484 0.01525 2.64142 R14 2.60672 0.00023 0.00000 0.00544 0.00557 2.61229 R15 2.08341 0.00054 0.00000 -0.00092 -0.00092 2.08249 R16 2.61365 -0.00467 0.00000 -0.00368 -0.00338 2.61027 R17 2.07979 -0.00003 0.00000 0.00020 0.00042 2.08021 R18 2.07754 -0.00087 0.00000 -0.00182 -0.00151 2.07603 R19 2.08658 -0.00190 0.00000 -0.00708 -0.00679 2.07979 R20 2.07617 -0.00015 0.00000 0.00042 0.00042 2.07659 A1 2.09388 -0.00045 0.00000 -0.00069 -0.00034 2.09354 A2 2.09907 0.00058 0.00000 -0.00282 -0.00312 2.09594 A3 1.93251 0.00038 0.00000 -0.00848 -0.00954 1.92297 A4 2.01642 -0.00010 0.00000 -0.00388 -0.00401 2.01241 A5 1.57773 -0.00008 0.00000 0.00198 0.00210 1.57983 A6 1.24482 0.00023 0.00000 0.02816 0.02922 1.27404 A7 1.54689 -0.00043 0.00000 0.02512 0.02591 1.57280 A8 1.99661 -0.00075 0.00000 0.04224 0.04170 2.03831 A9 2.09734 0.00000 0.00000 -0.00182 -0.00175 2.09559 A10 2.08988 0.00029 0.00000 0.00207 0.00200 2.09188 A11 1.90135 0.00027 0.00000 0.01387 0.01293 1.91428 A12 1.66078 0.00013 0.00000 0.03684 0.03636 1.69713 A13 2.33481 -0.00001 0.00000 0.01233 0.01021 2.34502 A14 2.01285 -0.00016 0.00000 -0.00179 -0.00171 2.01114 A15 1.55973 -0.00054 0.00000 0.00629 0.00643 1.56617 A16 1.31586 -0.00037 0.00000 -0.01821 -0.01777 1.29810 A17 1.32513 -0.00018 0.00000 0.02984 0.03020 1.35533 A18 1.78645 0.00018 0.00000 -0.04801 -0.04796 1.73850 A19 1.62043 -0.00010 0.00000 -0.01768 -0.01702 1.60342 A20 2.10057 -0.00015 0.00000 -0.02097 -0.02116 2.07942 A21 1.39895 -0.00019 0.00000 -0.03861 -0.03752 1.36143 A22 2.33918 -0.00012 0.00000 0.03931 0.03886 2.37804 A23 1.06542 0.00034 0.00000 0.00544 0.00605 1.07147 A24 0.76492 -0.00010 0.00000 -0.00095 -0.00090 0.76402 A25 0.77947 0.00043 0.00000 0.00411 0.00478 0.78426 A26 1.47869 0.00018 0.00000 0.00313 0.00379 1.48248 A27 2.06618 0.00048 0.00000 0.00012 0.00009 2.06627 A28 2.08750 0.00016 0.00000 0.00055 0.00059 2.08809 A29 2.11532 -0.00066 0.00000 -0.00025 -0.00028 2.11504 A30 2.05720 0.00107 0.00000 0.00933 0.00925 2.06645 A31 2.13296 -0.00116 0.00000 -0.01693 -0.01678 2.11618 A32 2.07984 0.00006 0.00000 0.00748 0.00739 2.08723 A33 1.72023 0.00008 0.00000 0.00849 0.00799 1.72822 A34 2.11865 -0.00036 0.00000 -0.00256 -0.00257 2.11609 A35 2.10250 -0.00032 0.00000 -0.00827 -0.00822 2.09428 A36 1.99934 0.00074 0.00000 0.00316 0.00296 2.00230 A37 1.73233 0.00086 0.00000 0.00820 0.00732 1.73965 A38 1.75959 0.00047 0.00000 0.01306 0.01358 1.77318 A39 2.12350 0.00076 0.00000 -0.00788 -0.00725 2.11626 A40 2.09154 -0.00084 0.00000 0.00186 0.00179 2.09333 A41 2.00613 -0.00003 0.00000 -0.00213 -0.00289 2.00323 A42 1.31546 0.00148 0.00000 0.03291 0.03267 1.34813 D1 0.09481 -0.00025 0.00000 -0.05677 -0.05672 0.03809 D2 2.79001 0.00003 0.00000 -0.06113 -0.06086 2.72915 D3 -1.66301 0.00024 0.00000 -0.07287 -0.07246 -1.73548 D4 -1.23318 0.00010 0.00000 -0.05701 -0.05697 -1.29016 D5 -1.64413 0.00004 0.00000 -0.11114 -0.11100 -1.75514 D6 -2.62565 -0.00033 0.00000 -0.03579 -0.03599 -2.66165 D7 0.06955 -0.00005 0.00000 -0.04015 -0.04014 0.02941 D8 1.89971 0.00016 0.00000 -0.05189 -0.05174 1.84797 D9 2.32954 0.00003 0.00000 -0.03604 -0.03625 2.29329 D10 1.91859 -0.00003 0.00000 -0.09016 -0.09028 1.82831 D11 1.89433 -0.00034 0.00000 -0.06039 -0.06070 1.83364 D12 -1.69365 -0.00006 0.00000 -0.06475 -0.06484 -1.75849 D13 0.13651 0.00015 0.00000 -0.07649 -0.07644 0.06007 D14 0.56634 0.00002 0.00000 -0.06063 -0.06095 0.50539 D15 0.15539 -0.00004 0.00000 -0.11476 -0.11498 0.04041 D16 0.77387 0.00127 0.00000 0.07908 0.07866 0.85253 D17 2.92027 0.00080 0.00000 0.08796 0.08758 3.00785 D18 2.91124 0.00083 0.00000 0.07711 0.07688 2.98812 D19 -1.22554 0.00036 0.00000 0.08599 0.08580 -1.13974 D20 -1.35555 0.00074 0.00000 0.07309 0.07294 -1.28261 D21 0.79085 0.00027 0.00000 0.08196 0.08186 0.87271 D22 -1.01808 0.00004 0.00000 0.06339 0.06361 -0.95447 D23 3.13860 0.00020 0.00000 0.06007 0.06017 -3.08441 D24 1.12574 0.00038 0.00000 0.06175 0.06180 1.18754 D25 -1.32039 0.00066 0.00000 0.00025 0.00064 -1.31975 D26 -3.13158 0.00002 0.00000 0.03391 0.03345 -3.09813 D27 0.61798 0.00024 0.00000 0.06463 0.06557 0.68355 D28 1.71536 0.00066 0.00000 -0.00336 -0.00327 1.71209 D29 2.21057 0.00049 0.00000 -0.00626 -0.00623 2.20434 D30 1.85447 0.00020 0.00000 -0.00535 -0.00538 1.84909 D31 0.01358 0.00005 0.00000 -0.00636 -0.00644 0.00714 D32 2.97976 -0.00011 0.00000 -0.00622 -0.00648 2.97328 D33 -2.94712 0.00017 0.00000 -0.00907 -0.00901 -2.95613 D34 0.01905 0.00001 0.00000 -0.00892 -0.00905 0.01001 D35 -1.89481 -0.00023 0.00000 -0.01785 -0.01800 -1.91281 D36 2.74559 0.00022 0.00000 -0.02435 -0.02429 2.72131 D37 -0.00275 -0.00014 0.00000 -0.00194 -0.00219 -0.00494 D38 1.06372 -0.00031 0.00000 -0.01517 -0.01546 1.04827 D39 -0.57906 0.00014 0.00000 -0.02166 -0.02174 -0.60080 D40 2.95578 -0.00022 0.00000 0.00075 0.00035 2.95614 D41 -1.01616 0.00028 0.00000 -0.01925 -0.01894 -1.03510 D42 0.62645 -0.00018 0.00000 -0.01609 -0.01602 0.61043 D43 -2.90496 -0.00054 0.00000 -0.04109 -0.04094 -2.94589 D44 1.94783 0.00022 0.00000 -0.01897 -0.01884 1.92899 D45 -2.69275 -0.00024 0.00000 -0.01581 -0.01592 -2.70867 D46 0.05903 -0.00061 0.00000 -0.04081 -0.04084 0.01819 D47 -1.29928 -0.00072 0.00000 -0.00805 -0.00820 -1.30747 D48 2.21439 -0.00019 0.00000 0.01489 0.01447 2.22886 Item Value Threshold Converged? Maximum Force 0.010230 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.120147 0.001800 NO RMS Displacement 0.035312 0.001200 NO Predicted change in Energy=-4.235049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519315 2.584645 0.531425 2 6 0 -0.002039 3.864509 0.592941 3 1 0 0.508887 2.032522 -0.419949 4 1 0 0.558015 1.961103 1.436244 5 1 0 -0.459433 4.316984 -0.299721 6 1 0 -0.352287 4.267375 1.554455 7 6 0 2.339481 4.817712 1.543188 8 1 0 2.407498 5.409698 2.469933 9 6 0 2.864917 3.522452 1.541910 10 1 0 3.320768 3.140858 2.469812 11 6 0 1.566560 5.277596 0.493413 12 1 0 1.763556 4.960799 -0.542249 13 1 0 1.020666 6.226278 0.587758 14 6 0 2.640891 2.659358 0.486990 15 1 0 2.579518 3.027116 -0.548511 16 1 0 2.901417 1.596167 0.583424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383346 0.000000 3 H 1.100028 2.154802 0.000000 4 H 1.099545 2.155870 1.858216 0.000000 5 H 2.156327 1.100358 2.484123 3.098217 0.000000 6 H 2.153569 1.099765 3.103943 2.482239 1.857931 7 C 3.053400 2.700792 3.868109 3.368274 3.388357 8 H 3.912029 3.422949 4.833370 4.047457 4.133316 9 C 2.720737 3.039241 3.408763 2.787610 3.882549 10 H 3.451790 3.884246 4.181603 3.176931 4.831512 11 C 2.889663 2.113581 3.533187 3.592383 2.378337 12 H 2.889121 2.368087 3.188097 3.790242 2.327015 13 H 3.676413 2.573694 4.343384 4.373292 2.573658 14 C 2.123356 2.906664 2.400188 2.393118 3.602588 15 H 2.367800 2.944245 2.300708 3.026897 3.310722 16 H 2.579575 3.684498 2.630849 2.520320 4.413401 6 7 8 9 10 6 H 0.000000 7 C 2.747473 0.000000 8 H 3.124006 1.101786 0.000000 9 C 3.302342 1.397777 2.152244 0.000000 10 H 3.949462 2.152533 2.445751 1.102006 0.000000 11 C 2.414194 1.382363 2.152036 2.421902 3.398390 12 H 3.058397 2.168227 3.112782 2.761441 3.848326 13 H 2.580078 2.153179 2.476427 3.409156 4.283972 14 C 3.561504 2.421754 3.398662 1.381295 2.150735 15 H 3.815257 2.763884 3.849323 2.167181 3.110091 16 H 4.320283 3.408118 4.283211 2.151884 2.473942 11 12 13 14 15 11 C 0.000000 12 H 1.100801 0.000000 13 H 1.098589 1.852090 0.000000 14 C 2.830088 2.669397 3.918954 0.000000 15 H 2.678871 2.098800 3.735741 1.100579 0.000000 16 H 3.916998 3.725939 4.997517 1.098886 1.852704 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 -1.452294 0.712117 -0.230798 2 6 0 -1.458122 -0.670570 -0.273092 3 1 0 -1.979099 1.239044 0.578452 4 1 0 -1.310918 1.291290 -1.154687 5 1 0 -2.018876 -1.242852 0.481119 6 1 0 -1.293334 -1.189790 -1.228466 7 6 0 1.242146 -0.723493 -0.278457 8 1 0 1.824079 -1.266183 -1.040542 9 6 0 1.267454 0.673975 -0.293474 10 1 0 1.862929 1.179068 -1.071103 11 6 0 0.352875 -1.414678 0.523034 12 1 0 0.056912 -1.030058 1.511081 13 1 0 0.226100 -2.498392 0.395012 14 6 0 0.413375 1.414671 0.500185 15 1 0 0.120767 1.067754 1.502833 16 1 0 0.318833 2.497982 0.341916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747492 3.8603204 2.4540721 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986864331 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111710396206 A.U. after 16 cycles Convg = 0.6664D-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 0.000309661 0.000155610 0.000297755 2 6 0.000040401 -0.000156590 -0.000315682 3 1 -0.000204548 -0.000109336 0.000029428 4 1 0.000026097 0.000100263 0.000095565 5 1 0.000100660 -0.000076352 -0.000098182 6 1 -0.000000509 0.000117410 -0.000097340 7 6 0.000251095 -0.000481369 -0.000013485 8 1 0.000005680 0.000019375 -0.000007507 9 6 -0.000124473 0.000810597 0.000472273 10 1 -0.000064329 0.000118512 0.000005418 11 6 0.000097151 -0.000470319 0.000365285 12 1 0.000099639 0.000045554 -0.000039654 13 1 -0.000158422 0.000153212 0.000097829 14 6 -0.000342997 -0.000262371 -0.000569571 15 1 -0.000053315 0.000068415 -0.000085179 16 1 0.000018209 -0.000032611 -0.000136953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810597 RMS 0.000234911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000644495 RMS 0.000109124 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 20 21 22 23 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08125 0.00138 0.00843 0.01044 0.01261 Eigenvalues --- 0.01302 0.01466 0.01769 0.01884 0.02083 Eigenvalues --- 0.02408 0.02578 0.03017 0.03125 0.03392 Eigenvalues --- 0.03739 0.04195 0.04709 0.05067 0.05345 Eigenvalues --- 0.05998 0.06399 0.06907 0.08686 0.09633 Eigenvalues --- 0.09951 0.13515 0.15588 0.28560 0.30787 Eigenvalues --- 0.30871 0.31505 0.32722 0.33744 0.33961 Eigenvalues --- 0.39446 0.40367 0.41058 0.41841 0.54164 Eigenvalues --- 0.61200 0.72945 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 D39 1 0.51117 0.45884 0.22842 0.19701 0.17460 D36 R1 D45 D26 D2 1 0.16951 -0.16254 -0.14941 -0.14924 0.14906 RFO step: Lambda0=1.390173260D-06 Lambda=-1.13386528D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02409547 RMS(Int)= 0.00044145 Iteration 2 RMS(Cart)= 0.00044186 RMS(Int)= 0.00022769 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61415 -0.00018 0.00000 -0.00103 -0.00098 2.61316 R2 2.07875 0.00003 0.00000 0.00058 0.00058 2.07933 R3 2.07784 0.00002 0.00000 0.00018 0.00018 2.07801 R4 4.01256 -0.00015 0.00000 -0.00605 -0.00590 4.00666 R5 4.47449 0.00004 0.00000 -0.00074 -0.00050 4.47400 R6 2.07938 0.00001 0.00000 -0.00038 -0.00038 2.07900 R7 2.07825 -0.00004 0.00000 -0.00052 -0.00052 2.07773 R8 3.99409 -0.00009 0.00000 0.01253 0.01231 4.00640 R9 4.47504 0.00000 0.00000 0.00460 0.00454 4.47957 R10 4.86358 -0.00006 0.00000 0.00252 0.00259 4.86616 R11 5.56382 -0.00013 0.00000 -0.05296 -0.05348 5.51034 R12 2.08207 0.00000 0.00000 0.00019 0.00019 2.08227 R13 2.64142 -0.00064 0.00000 -0.00107 -0.00087 2.64055 R14 2.61229 -0.00010 0.00000 -0.00170 -0.00161 2.61068 R15 2.08249 -0.00006 0.00000 -0.00044 -0.00044 2.08205 R16 2.61027 0.00063 0.00000 0.00201 0.00212 2.61239 R17 2.08021 0.00010 0.00000 0.00015 0.00032 2.08053 R18 2.07603 0.00023 0.00000 0.00108 0.00123 2.07726 R19 2.07979 -0.00001 0.00000 0.00089 0.00098 2.08077 R20 2.07659 0.00002 0.00000 0.00002 0.00002 2.07661 A1 2.09354 -0.00001 0.00000 -0.00063 -0.00048 2.09306 A2 2.09594 -0.00003 0.00000 -0.00100 -0.00110 2.09485 A3 1.92297 -0.00001 0.00000 -0.00364 -0.00430 1.91867 A4 2.01241 0.00003 0.00000 0.00026 0.00025 2.01267 A5 1.57983 -0.00001 0.00000 -0.00648 -0.00633 1.57350 A6 1.27404 0.00000 0.00000 0.01105 0.01139 1.28544 A7 1.57280 0.00008 0.00000 0.01377 0.01418 1.58698 A8 2.03831 0.00008 0.00000 0.02029 0.02014 2.05845 A9 2.09559 -0.00006 0.00000 -0.00178 -0.00171 2.09387 A10 2.09188 0.00004 0.00000 0.00384 0.00375 2.09563 A11 1.91428 -0.00002 0.00000 0.00523 0.00471 1.91899 A12 1.69713 -0.00002 0.00000 0.02502 0.02477 1.72191 A13 2.34502 0.00004 0.00000 0.00489 0.00373 2.34875 A14 2.01114 0.00003 0.00000 0.00115 0.00119 2.01233 A15 1.56617 0.00007 0.00000 0.00888 0.00893 1.57510 A16 1.29810 0.00003 0.00000 -0.00999 -0.00968 1.28842 A17 1.35533 0.00004 0.00000 0.02467 0.02490 1.38023 A18 1.73850 -0.00012 0.00000 -0.03485 -0.03493 1.70357 A19 1.60342 -0.00006 0.00000 -0.02191 -0.02149 1.58193 A20 2.07942 -0.00004 0.00000 -0.02634 -0.02637 2.05305 A21 1.36143 -0.00008 0.00000 -0.03621 -0.03572 1.32570 A22 2.37804 0.00005 0.00000 0.02163 0.02129 2.39933 A23 1.07147 -0.00002 0.00000 0.00547 0.00583 1.07730 A24 0.76402 0.00006 0.00000 -0.00036 -0.00033 0.76370 A25 0.78426 -0.00007 0.00000 0.00549 0.00587 0.79013 A26 1.48248 0.00002 0.00000 0.00590 0.00628 1.48876 A27 2.06627 0.00002 0.00000 0.00066 0.00065 2.06692 A28 2.08809 0.00000 0.00000 0.00020 0.00020 2.08829 A29 2.11504 -0.00002 0.00000 -0.00063 -0.00064 2.11440 A30 2.06645 -0.00012 0.00000 -0.00186 -0.00189 2.06455 A31 2.11618 0.00000 0.00000 -0.00002 -0.00001 2.11617 A32 2.08723 0.00012 0.00000 0.00149 0.00149 2.08872 A33 1.72822 0.00009 0.00000 0.00595 0.00562 1.73384 A34 2.11609 0.00002 0.00000 0.00067 0.00076 2.11685 A35 2.09428 0.00002 0.00000 0.00058 0.00064 2.09493 A36 2.00230 -0.00006 0.00000 -0.00014 -0.00023 2.00207 A37 1.73965 -0.00007 0.00000 -0.00591 -0.00628 1.73337 A38 1.77318 0.00000 0.00000 0.00000 0.00024 1.77342 A39 2.11626 -0.00002 0.00000 0.00036 0.00066 2.11692 A40 2.09333 0.00005 0.00000 0.00064 0.00069 2.09402 A41 2.00323 -0.00004 0.00000 0.00060 0.00028 2.00351 A42 1.34813 -0.00008 0.00000 0.01771 0.01745 1.36558 D1 0.03809 -0.00007 0.00000 -0.03517 -0.03515 0.00294 D2 2.72915 -0.00004 0.00000 -0.02678 -0.02666 2.70250 D3 -1.73548 -0.00012 0.00000 -0.04890 -0.04866 -1.78414 D4 -1.29016 -0.00009 0.00000 -0.03778 -0.03787 -1.32802 D5 -1.75514 -0.00010 0.00000 -0.07707 -0.07698 -1.83212 D6 -2.66165 -0.00003 0.00000 -0.03171 -0.03183 -2.69348 D7 0.02941 0.00000 0.00000 -0.02333 -0.02333 0.00608 D8 1.84797 -0.00008 0.00000 -0.04545 -0.04534 1.80264 D9 2.29329 -0.00005 0.00000 -0.03432 -0.03454 2.25875 D10 1.82831 -0.00006 0.00000 -0.07361 -0.07365 1.75465 D11 1.83364 -0.00010 0.00000 -0.04612 -0.04625 1.78738 D12 -1.75849 -0.00007 0.00000 -0.03773 -0.03775 -1.79624 D13 0.06007 -0.00015 0.00000 -0.05985 -0.05976 0.00031 D14 0.50539 -0.00012 0.00000 -0.04873 -0.04896 0.45643 D15 0.04041 -0.00013 0.00000 -0.08802 -0.08807 -0.04767 D16 0.85253 0.00004 0.00000 0.05136 0.05117 0.90369 D17 3.00785 0.00007 0.00000 0.04992 0.04975 3.05760 D18 2.98812 0.00001 0.00000 0.04693 0.04687 3.03499 D19 -1.13974 0.00004 0.00000 0.04549 0.04545 -1.09429 D20 -1.28261 0.00004 0.00000 0.04730 0.04719 -1.23542 D21 0.87271 0.00007 0.00000 0.04586 0.04578 0.91849 D22 -0.95447 0.00000 0.00000 0.04887 0.04895 -0.90552 D23 -3.08441 0.00003 0.00000 0.04594 0.04595 -3.03846 D24 1.18754 0.00000 0.00000 0.04471 0.04477 1.23231 D25 -1.31975 -0.00014 0.00000 0.00051 0.00063 -1.31912 D26 -3.09813 0.00005 0.00000 0.01638 0.01611 -3.08202 D27 0.68355 0.00012 0.00000 0.04621 0.04672 0.73027 D28 1.71209 -0.00009 0.00000 -0.01483 -0.01476 1.69734 D29 2.20434 -0.00008 0.00000 -0.01778 -0.01774 2.18660 D30 1.84909 -0.00001 0.00000 -0.01459 -0.01459 1.83451 D31 0.00714 -0.00001 0.00000 -0.00637 -0.00635 0.00078 D32 2.97328 0.00000 0.00000 -0.00878 -0.00888 2.96439 D33 -2.95613 0.00000 0.00000 -0.00787 -0.00772 -2.96386 D34 0.01001 0.00000 0.00000 -0.01028 -0.01025 -0.00025 D35 -1.91281 0.00002 0.00000 -0.00623 -0.00629 -1.91910 D36 2.72131 -0.00006 0.00000 -0.00586 -0.00578 2.71553 D37 -0.00494 0.00000 0.00000 -0.00895 -0.00906 -0.01400 D38 1.04827 0.00001 0.00000 -0.00466 -0.00485 1.04341 D39 -0.60080 -0.00007 0.00000 -0.00429 -0.00435 -0.60515 D40 2.95614 0.00000 0.00000 -0.00739 -0.00762 2.94851 D41 -1.03510 -0.00004 0.00000 -0.00801 -0.00776 -1.04286 D42 0.61043 0.00003 0.00000 -0.00891 -0.00878 0.60165 D43 -2.94589 -0.00001 0.00000 -0.00428 -0.00411 -2.95000 D44 1.92899 -0.00005 0.00000 -0.01078 -0.01066 1.91833 D45 -2.70867 0.00001 0.00000 -0.01168 -0.01168 -2.72035 D46 0.01819 -0.00002 0.00000 -0.00705 -0.00701 0.01118 D47 -1.30747 0.00001 0.00000 0.00097 0.00107 -1.30640 D48 2.22886 0.00002 0.00000 -0.00344 -0.00346 2.22540 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.085172 0.001800 NO RMS Displacement 0.024106 0.001200 NO Predicted change in Energy=-5.990150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520085 2.580719 0.553406 2 6 0 -0.001804 3.861161 0.570945 3 1 0 0.504522 1.994345 -0.377539 4 1 0 0.561044 1.990470 1.480300 5 1 0 -0.434306 4.290949 -0.344792 6 1 0 -0.371072 4.292732 1.512360 7 6 0 2.340725 4.812128 1.552011 8 1 0 2.407201 5.392952 2.486024 9 6 0 2.868275 3.518347 1.534306 10 1 0 3.329564 3.129863 2.456370 11 6 0 1.569089 5.283510 0.507524 12 1 0 1.770387 4.983974 -0.532615 13 1 0 1.014785 6.226652 0.615038 14 6 0 2.637124 2.664128 0.472253 15 1 0 2.558479 3.042026 -0.558971 16 1 0 2.903632 1.601213 0.554442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382826 0.000000 3 H 1.100333 2.154295 0.000000 4 H 1.099638 2.154810 1.858702 0.000000 5 H 2.154649 1.100159 2.481302 3.100627 0.000000 6 H 2.155167 1.099489 3.101768 2.484005 1.858229 7 C 3.048136 2.711876 3.877462 3.336789 3.401513 8 H 3.899343 3.437618 4.834326 3.999582 4.159579 9 C 2.712067 3.046792 3.400744 2.767786 3.877495 10 H 3.437441 3.897131 4.159483 3.148909 4.833357 11 C 2.899585 2.120095 3.568648 3.578625 2.392741 12 H 2.918618 2.370488 3.250284 3.804655 2.318671 13 H 3.679858 2.575062 4.376985 4.347390 2.601554 14 C 2.120235 2.899409 2.391390 2.404180 3.570406 15 H 2.367538 2.915946 2.312854 3.042062 3.249992 16 H 2.576961 3.680923 2.603626 2.548814 4.380084 6 7 8 9 10 6 H 0.000000 7 C 2.761375 0.000000 8 H 3.142818 1.101888 0.000000 9 C 3.330695 1.397316 2.152325 0.000000 10 H 3.992258 2.150740 2.444014 1.101775 0.000000 11 C 2.399075 1.381513 2.151482 2.420324 3.396390 12 H 3.040655 2.168060 3.112070 2.761446 3.847439 13 H 2.542801 2.153350 2.476786 3.408137 4.282383 14 C 3.575391 2.422321 3.399209 1.382418 2.152464 15 H 3.799599 2.763498 3.849901 2.169024 3.113610 16 H 4.345753 3.409103 4.284243 2.153319 2.476998 11 12 13 14 15 11 C 0.000000 12 H 1.100968 0.000000 13 H 1.099240 1.852644 0.000000 14 C 2.828976 2.672579 3.917136 0.000000 15 H 2.672181 2.095935 3.728690 1.101097 0.000000 16 H 3.916953 3.729478 4.996609 1.098894 1.853311 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 -1.459972 0.684521 -0.252282 2 6 0 -1.452777 -0.698286 -0.252279 3 1 0 -2.007024 1.230576 0.530847 4 1 0 -1.309160 1.235560 -1.191864 5 1 0 -1.996068 -1.250701 0.528760 6 1 0 -1.290619 -1.248375 -1.190353 7 6 0 1.258878 -0.693091 -0.286521 8 1 0 1.849189 -1.214606 -1.057048 9 6 0 1.251809 0.704207 -0.286468 10 1 0 1.836910 1.229376 -1.058324 11 6 0 0.391172 -1.412069 0.512687 12 1 0 0.095578 -1.047077 1.508446 13 1 0 0.282251 -2.496525 0.369786 14 6 0 0.377026 1.416872 0.512245 15 1 0 0.081789 1.048812 1.507122 16 1 0 0.260338 2.500036 0.368338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758318 3.8566851 2.4533882 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1906002039 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658146216 A.U. after 14 cycles Convg = 0.2279D-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 -0.000402661 0.000167363 -0.000076538 2 6 0.000074676 -0.000276177 0.000011643 3 1 0.000007761 -0.000062010 0.000108841 4 1 0.000160682 0.000044743 -0.000048424 5 1 0.000082734 0.000097618 -0.000016273 6 1 -0.000181948 -0.000105899 0.000079014 7 6 -0.000110022 0.000188143 -0.000150456 8 1 -0.000008991 -0.000062255 -0.000003015 9 6 0.000037942 -0.000825808 -0.000528592 10 1 0.000100911 -0.000166625 -0.000034495 11 6 -0.000184772 0.000511875 -0.000356346 12 1 -0.000069820 -0.000059140 0.000181909 13 1 0.000216409 -0.000122925 -0.000013414 14 6 0.000092878 0.000657894 0.000613411 15 1 0.000149582 -0.000054132 0.000283837 16 1 0.000034639 0.000067335 -0.000051102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825808 RMS 0.000246890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000935516 RMS 0.000120932 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 19 20 21 22 23 25 26 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07937 0.00142 0.00853 0.00967 0.01240 Eigenvalues --- 0.01314 0.01444 0.01689 0.01965 0.02024 Eigenvalues --- 0.02379 0.02561 0.02971 0.03057 0.03344 Eigenvalues --- 0.03724 0.04224 0.04739 0.05098 0.05338 Eigenvalues --- 0.06077 0.06386 0.06918 0.08749 0.09646 Eigenvalues --- 0.09991 0.13576 0.15604 0.28703 0.30792 Eigenvalues --- 0.30871 0.31490 0.32740 0.33795 0.33978 Eigenvalues --- 0.39478 0.40379 0.41060 0.41829 0.54615 Eigenvalues --- 0.61331 0.72930 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 D39 1 0.51163 0.45979 0.22492 0.19415 0.16805 R1 D36 D45 A42 D26 1 -0.16391 0.16305 -0.15996 0.15176 -0.14786 RFO step: Lambda0=1.311332794D-06 Lambda=-8.50193248D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136632 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 -0.00015 0.00000 0.00003 0.00003 2.61319 R2 2.07933 -0.00006 0.00000 -0.00023 -0.00023 2.07910 R3 2.07801 -0.00006 0.00000 0.00000 0.00000 2.07802 R4 4.00666 0.00014 0.00000 -0.00147 -0.00147 4.00520 R5 4.47400 0.00001 0.00000 0.00267 0.00267 4.47667 R6 2.07900 0.00002 0.00000 0.00011 0.00011 2.07911 R7 2.07773 0.00009 0.00000 0.00029 0.00029 2.07803 R8 4.00640 0.00006 0.00000 -0.00137 -0.00137 4.00503 R9 4.47957 0.00000 0.00000 -0.00363 -0.00363 4.47594 R10 4.86616 0.00008 0.00000 0.00311 0.00311 4.86927 R11 5.51034 -0.00001 0.00000 0.00185 0.00185 5.51219 R12 2.08227 -0.00004 0.00000 -0.00008 -0.00008 2.08218 R13 2.64055 0.00038 0.00000 0.00014 0.00014 2.64068 R14 2.61068 0.00008 0.00000 0.00065 0.00065 2.61133 R15 2.08205 0.00007 0.00000 0.00014 0.00014 2.08220 R16 2.61239 -0.00094 0.00000 -0.00109 -0.00108 2.61131 R17 2.08053 -0.00020 0.00000 -0.00040 -0.00040 2.08012 R18 2.07726 -0.00022 0.00000 -0.00067 -0.00067 2.07659 R19 2.08077 -0.00018 0.00000 -0.00060 -0.00059 2.08018 R20 2.07661 -0.00006 0.00000 -0.00002 -0.00002 2.07658 A1 2.09306 0.00002 0.00000 0.00126 0.00126 2.09432 A2 2.09485 0.00005 0.00000 -0.00035 -0.00035 2.09449 A3 1.91867 0.00002 0.00000 0.00017 0.00017 1.91883 A4 2.01267 -0.00005 0.00000 -0.00064 -0.00064 2.01203 A5 1.57350 0.00000 0.00000 0.00019 0.00019 1.57369 A6 1.28544 0.00004 0.00000 0.00155 0.00155 1.28699 A7 1.58698 -0.00007 0.00000 -0.00114 -0.00114 1.58584 A8 2.05845 -0.00012 0.00000 -0.00130 -0.00130 2.05715 A9 2.09387 0.00005 0.00000 0.00036 0.00036 2.09423 A10 2.09563 -0.00004 0.00000 -0.00114 -0.00114 2.09449 A11 1.91899 -0.00001 0.00000 -0.00008 -0.00008 1.91891 A12 1.72191 0.00002 0.00000 -0.00014 -0.00014 1.72176 A13 2.34875 -0.00008 0.00000 -0.00081 -0.00081 2.34794 A14 2.01233 -0.00002 0.00000 -0.00029 -0.00029 2.01204 A15 1.57510 -0.00009 0.00000 -0.00126 -0.00126 1.57384 A16 1.28842 -0.00005 0.00000 -0.00147 -0.00147 1.28695 A17 1.38023 -0.00002 0.00000 -0.00056 -0.00056 1.37968 A18 1.70357 0.00006 0.00000 -0.00083 -0.00083 1.70274 A19 1.58193 0.00010 0.00000 0.00390 0.00390 1.58582 A20 2.05305 0.00005 0.00000 0.00411 0.00411 2.05715 A21 1.32570 0.00009 0.00000 0.00369 0.00369 1.32940 A22 2.39933 -0.00004 0.00000 0.00275 0.00275 2.40208 A23 1.07730 -0.00005 0.00000 -0.00051 -0.00051 1.07679 A24 0.76370 -0.00007 0.00000 -0.00018 -0.00018 0.76352 A25 0.79013 0.00002 0.00000 -0.00055 -0.00055 0.78958 A26 1.48876 -0.00009 0.00000 -0.00111 -0.00111 1.48765 A27 2.06692 -0.00006 0.00000 -0.00064 -0.00064 2.06628 A28 2.08829 0.00001 0.00000 -0.00011 -0.00011 2.08818 A29 2.11440 0.00005 0.00000 0.00076 0.00076 2.11515 A30 2.06455 0.00020 0.00000 0.00177 0.00177 2.06632 A31 2.11617 -0.00003 0.00000 -0.00099 -0.00099 2.11518 A32 2.08872 -0.00016 0.00000 -0.00062 -0.00062 2.08810 A33 1.73384 -0.00012 0.00000 -0.00001 -0.00002 1.73383 A34 2.11685 -0.00007 0.00000 -0.00065 -0.00065 2.11620 A35 2.09493 -0.00002 0.00000 -0.00050 -0.00050 2.09442 A36 2.00207 0.00010 0.00000 0.00052 0.00052 2.00259 A37 1.73337 0.00007 0.00000 0.00036 0.00036 1.73373 A38 1.77342 0.00003 0.00000 0.00047 0.00047 1.77390 A39 2.11692 0.00006 0.00000 -0.00080 -0.00080 2.11612 A40 2.09402 -0.00007 0.00000 0.00044 0.00044 2.09445 A41 2.00351 -0.00002 0.00000 -0.00088 -0.00088 2.00262 A42 1.36558 0.00005 0.00000 -0.00127 -0.00127 1.36430 D1 0.00294 -0.00003 0.00000 -0.00290 -0.00290 0.00003 D2 2.70250 -0.00004 0.00000 -0.00573 -0.00573 2.69677 D3 -1.78414 0.00007 0.00000 -0.00144 -0.00145 -1.78558 D4 -1.32802 0.00002 0.00000 -0.00114 -0.00114 -1.32916 D5 -1.83212 0.00001 0.00000 -0.00171 -0.00171 -1.83383 D6 -2.69348 -0.00006 0.00000 -0.00343 -0.00343 -2.69691 D7 0.00608 -0.00007 0.00000 -0.00626 -0.00626 -0.00017 D8 1.80264 0.00004 0.00000 -0.00197 -0.00197 1.80066 D9 2.25875 -0.00001 0.00000 -0.00166 -0.00166 2.25708 D10 1.75465 -0.00002 0.00000 -0.00224 -0.00224 1.75242 D11 1.78738 0.00000 0.00000 -0.00192 -0.00192 1.78546 D12 -1.79624 -0.00002 0.00000 -0.00475 -0.00475 -1.80099 D13 0.00031 0.00009 0.00000 -0.00047 -0.00047 -0.00016 D14 0.45643 0.00004 0.00000 -0.00016 -0.00016 0.45627 D15 -0.04767 0.00003 0.00000 -0.00073 -0.00073 -0.04840 D16 0.90369 0.00008 0.00000 0.00106 0.00106 0.90475 D17 3.05760 0.00004 0.00000 0.00182 0.00182 3.05942 D18 3.03499 0.00010 0.00000 0.00256 0.00256 3.03754 D19 -1.09429 0.00006 0.00000 0.00331 0.00331 -1.09098 D20 -1.23542 0.00006 0.00000 0.00191 0.00191 -1.23351 D21 0.91849 0.00001 0.00000 0.00266 0.00266 0.92115 D22 -0.90552 0.00008 0.00000 0.00104 0.00104 -0.90448 D23 -3.03846 0.00007 0.00000 0.00121 0.00121 -3.03726 D24 1.23231 0.00008 0.00000 0.00147 0.00148 1.23379 D25 -1.31912 0.00019 0.00000 0.00099 0.00099 -1.31813 D26 -3.08202 -0.00004 0.00000 0.00081 0.00081 -3.08121 D27 0.73027 -0.00006 0.00000 -0.00134 -0.00134 0.72893 D28 1.69734 0.00011 0.00000 0.00188 0.00188 1.69922 D29 2.18660 0.00010 0.00000 0.00254 0.00254 2.18914 D30 1.83451 0.00000 0.00000 0.00145 0.00145 1.83596 D31 0.00078 0.00001 0.00000 -0.00063 -0.00063 0.00015 D32 2.96439 0.00002 0.00000 0.00034 0.00034 2.96474 D33 -2.96386 0.00000 0.00000 -0.00066 -0.00066 -2.96451 D34 -0.00025 0.00000 0.00000 0.00032 0.00032 0.00007 D35 -1.91910 0.00000 0.00000 -0.00044 -0.00044 -1.91954 D36 2.71553 0.00007 0.00000 0.00114 0.00114 2.71666 D37 -0.01400 0.00002 0.00000 0.00280 0.00280 -0.01119 D38 1.04341 0.00000 0.00000 -0.00047 -0.00047 1.04294 D39 -0.60515 0.00007 0.00000 0.00111 0.00111 -0.60404 D40 2.94851 0.00003 0.00000 0.00278 0.00278 2.95129 D41 -1.04286 0.00000 0.00000 -0.00020 -0.00020 -1.04306 D42 0.60165 0.00003 0.00000 0.00256 0.00256 0.60420 D43 -2.95000 -0.00006 0.00000 -0.00118 -0.00119 -2.95119 D44 1.91833 0.00004 0.00000 0.00102 0.00102 1.91935 D45 -2.72035 0.00007 0.00000 0.00378 0.00378 -2.71657 D46 0.01118 -0.00001 0.00000 0.00004 0.00004 0.01122 D47 -1.30640 -0.00011 0.00000 -0.00206 -0.00206 -1.30846 D48 2.22540 -0.00002 0.00000 0.00121 0.00121 2.22661 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007632 0.001800 NO RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-3.595376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520188 2.581208 0.553757 2 6 0 -0.001936 3.861580 0.570652 3 1 0 0.504481 1.993013 -0.375894 4 1 0 0.562429 1.992271 1.481428 5 1 0 -0.433011 4.291850 -0.345604 6 1 0 -0.375111 4.290907 1.511734 7 6 0 2.340466 4.811664 1.551707 8 1 0 2.407440 5.392353 2.485716 9 6 0 2.868099 3.517831 1.534485 10 1 0 3.330571 3.128312 2.455609 11 6 0 1.568309 5.283572 0.507388 12 1 0 1.768911 4.982996 -0.532359 13 1 0 1.016794 6.227941 0.614852 14 6 0 2.636449 2.664572 0.472516 15 1 0 2.560245 3.043425 -0.558205 16 1 0 2.903408 1.601675 0.553279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382842 0.000000 3 H 1.100214 2.154983 0.000000 4 H 1.099638 2.154608 1.858226 0.000000 5 H 2.154933 1.100219 2.482833 3.101130 0.000000 6 H 2.154612 1.099644 3.101151 2.482665 1.858241 7 C 3.047006 2.711452 3.877019 3.333966 3.400319 8 H 3.898298 3.437416 4.833796 3.996651 4.158803 9 C 2.711416 3.047004 3.400193 2.765188 3.877005 10 H 3.437240 3.898250 4.158497 3.146781 4.833753 11 C 2.898875 2.119371 3.569271 3.576760 2.390898 12 H 2.916769 2.368565 3.250118 3.802022 2.315388 13 H 3.680898 2.576708 4.379345 4.347217 2.602472 14 C 2.119460 2.898884 2.390832 2.402385 3.569165 15 H 2.368952 2.916927 2.315765 3.042416 3.250130 16 H 2.576669 3.680828 2.602183 2.548374 4.379124 6 7 8 9 10 6 H 0.000000 7 C 2.765347 0.000000 8 H 3.147128 1.101844 0.000000 9 C 3.334153 1.397388 2.151948 0.000000 10 H 3.996825 2.151981 2.445192 1.101851 0.000000 11 C 2.402286 1.381855 2.151687 2.421202 3.397981 12 H 3.042060 2.167801 3.111924 2.761660 3.847933 13 H 2.548312 2.153055 2.476335 3.408482 4.283649 14 C 3.576930 2.421210 3.397972 1.381843 2.151631 15 H 3.802259 2.761648 3.847892 2.167761 3.111862 16 H 4.347332 3.408488 4.283637 2.153060 2.476277 11 12 13 14 15 11 C 0.000000 12 H 1.100754 0.000000 13 H 1.098886 1.852474 0.000000 14 C 2.828656 2.671607 3.916776 0.000000 15 H 2.671644 2.094949 3.728196 1.100783 0.000000 16 H 3.916753 3.728139 4.996543 1.098881 1.852512 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 1.456029 -0.691546 -0.252104 2 6 0 1.456163 0.691296 -0.251975 3 1 0 2.000594 -1.241708 0.529715 4 1 0 1.300727 -1.241355 -1.191676 5 1 0 2.000891 1.241125 0.529972 6 1 0 1.301130 1.241310 -1.191479 7 6 0 -1.255057 0.698801 -0.286640 8 1 0 -1.843079 1.222713 -1.057229 9 6 0 -1.255158 -0.698588 -0.286623 10 1 0 -1.843126 -1.222479 -1.057277 11 6 0 -0.383656 1.414368 0.512201 12 1 0 -0.089145 1.047500 1.507355 13 1 0 -0.272166 2.498312 0.370117 14 6 0 -0.383938 -1.414288 0.512276 15 1 0 -0.089602 -1.047449 1.507524 16 1 0 -0.272521 -2.498231 0.370171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763802 3.8580833 2.4539796 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1984897691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654662417 A.U. after 16 cycles Convg = 0.3143D-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 -0.000007569 -0.000035650 0.000001795 2 6 -0.000054095 0.000007698 0.000005425 3 1 0.000003253 -0.000000051 -0.000000474 4 1 0.000013412 -0.000004765 -0.000004022 5 1 0.000003033 0.000008141 0.000002725 6 1 0.000008743 0.000012091 -0.000006588 7 6 -0.000061648 0.000121427 -0.000017359 8 1 -0.000004159 0.000007219 0.000002662 9 6 0.000041181 -0.000136143 -0.000004795 10 1 0.000002924 0.000000880 0.000003375 11 6 0.000034011 0.000012290 0.000012578 12 1 0.000008891 -0.000004260 -0.000005458 13 1 -0.000002656 -0.000004147 0.000005522 14 6 0.000028288 0.000019599 -0.000011968 15 1 -0.000012748 -0.000004650 0.000012340 16 1 -0.000000861 0.000000321 0.000004243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136143 RMS 0.000031442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121574 RMS 0.000013687 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 19 20 21 22 23 25 26 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07914 0.00131 0.00877 0.00977 0.01232 Eigenvalues --- 0.01337 0.01438 0.01606 0.01908 0.02036 Eigenvalues --- 0.02514 0.02533 0.02821 0.03011 0.03355 Eigenvalues --- 0.03725 0.04247 0.04737 0.05092 0.05347 Eigenvalues --- 0.06087 0.06392 0.06914 0.08744 0.09654 Eigenvalues --- 0.10008 0.13408 0.15611 0.28734 0.30793 Eigenvalues --- 0.30871 0.31508 0.32756 0.33815 0.33984 Eigenvalues --- 0.39566 0.40381 0.41069 0.41951 0.55189 Eigenvalues --- 0.61361 0.72960 Eigenvectors required to have negative eigenvalues: R4 R8 R10 R13 D39 1 0.51397 0.45798 0.22540 0.19222 0.16831 D36 R1 D45 D6 A42 1 0.16439 -0.16296 -0.15672 -0.15018 0.14956 RFO step: Lambda0=2.733483901D-08 Lambda=-6.38519926D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012077 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 0.00004 0.00000 0.00017 0.00017 2.61336 R2 2.07910 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R4 4.00520 0.00001 0.00000 -0.00039 -0.00039 4.00481 R5 4.47667 -0.00001 0.00000 -0.00043 -0.00043 4.47624 R6 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07911 R7 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R8 4.00503 0.00002 0.00000 -0.00025 -0.00025 4.00478 R9 4.47594 0.00001 0.00000 0.00042 0.00042 4.47636 R10 4.86927 0.00000 0.00000 -0.00047 -0.00047 4.86880 R11 5.51219 0.00001 0.00000 -0.00039 -0.00039 5.51180 R12 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R13 2.64068 0.00012 0.00000 0.00018 0.00018 2.64086 R14 2.61133 -0.00003 0.00000 0.00001 0.00001 2.61134 R15 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R16 2.61131 -0.00001 0.00000 0.00002 0.00002 2.61133 R17 2.08012 0.00001 0.00000 0.00002 0.00002 2.08015 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R19 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R20 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.09432 0.00000 0.00000 -0.00006 -0.00006 2.09426 A2 2.09449 0.00001 0.00000 0.00007 0.00007 2.09456 A3 1.91883 0.00000 0.00000 -0.00002 -0.00002 1.91882 A4 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01198 A5 1.57369 0.00000 0.00000 0.00019 0.00019 1.57388 A6 1.28699 0.00000 0.00000 0.00017 0.00017 1.28716 A7 1.58584 0.00000 0.00000 -0.00009 -0.00009 1.58575 A8 2.05715 -0.00001 0.00000 -0.00005 -0.00005 2.05710 A9 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A10 2.09449 0.00001 0.00000 0.00005 0.00005 2.09454 A11 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A12 1.72176 0.00000 0.00000 -0.00005 -0.00005 1.72171 A13 2.34794 0.00000 0.00000 0.00005 0.00005 2.34799 A14 2.01204 0.00000 0.00000 -0.00007 -0.00007 2.01197 A15 1.57384 0.00000 0.00000 0.00005 0.00005 1.57389 A16 1.28695 0.00000 0.00000 0.00014 0.00014 1.28709 A17 1.37968 0.00000 0.00000 -0.00001 -0.00001 1.37967 A18 1.70274 0.00000 0.00000 0.00008 0.00008 1.70282 A19 1.58582 -0.00001 0.00000 -0.00005 -0.00005 1.58577 A20 2.05715 0.00000 0.00000 -0.00008 -0.00008 2.05708 A21 1.32940 -0.00001 0.00000 -0.00007 -0.00007 1.32932 A22 2.40208 0.00000 0.00000 -0.00003 -0.00003 2.40204 A23 1.07679 0.00001 0.00000 0.00000 0.00000 1.07679 A24 0.76352 0.00000 0.00000 0.00004 0.00004 0.76355 A25 0.78958 0.00000 0.00000 -0.00003 -0.00003 0.78956 A26 1.48765 0.00000 0.00000 0.00006 0.00006 1.48771 A27 2.06628 0.00001 0.00000 0.00006 0.00006 2.06634 A28 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A29 2.11515 -0.00001 0.00000 -0.00006 -0.00006 2.11510 A30 2.06632 0.00001 0.00000 0.00003 0.00003 2.06635 A31 2.11518 -0.00001 0.00000 -0.00009 -0.00009 2.11509 A32 2.08810 0.00001 0.00000 0.00008 0.00008 2.08818 A33 1.73383 0.00001 0.00000 -0.00007 -0.00007 1.73376 A34 2.11620 0.00000 0.00000 -0.00004 -0.00004 2.11616 A35 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A36 2.00259 0.00001 0.00000 0.00003 0.00003 2.00263 A37 1.73373 0.00001 0.00000 0.00002 0.00002 1.73375 A38 1.77390 0.00000 0.00000 0.00001 0.00001 1.77391 A39 2.11612 0.00000 0.00000 0.00002 0.00002 2.11613 A40 2.09445 -0.00001 0.00000 -0.00006 -0.00006 2.09439 A41 2.00262 0.00000 0.00000 0.00005 0.00005 2.00268 A42 1.36430 0.00002 0.00000 0.00005 0.00005 1.36436 D1 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D2 2.69677 0.00000 0.00000 -0.00010 -0.00010 2.69667 D3 -1.78558 0.00000 0.00000 -0.00014 -0.00014 -1.78572 D4 -1.32916 0.00000 0.00000 -0.00020 -0.00020 -1.32936 D5 -1.83383 0.00000 0.00000 -0.00012 -0.00012 -1.83394 D6 -2.69691 -0.00001 0.00000 0.00003 0.00003 -2.69688 D7 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00017 D8 1.80066 0.00000 0.00000 -0.00003 -0.00003 1.80063 D9 2.25708 0.00000 0.00000 -0.00010 -0.00010 2.25698 D10 1.75242 0.00000 0.00000 -0.00001 -0.00001 1.75240 D11 1.78546 0.00000 0.00000 0.00012 0.00012 1.78558 D12 -1.80099 0.00000 0.00000 0.00010 0.00010 -1.80089 D13 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D14 0.45627 0.00000 0.00000 -0.00001 -0.00001 0.45626 D15 -0.04840 0.00000 0.00000 0.00008 0.00008 -0.04832 D16 0.90475 0.00001 0.00000 0.00006 0.00006 0.90481 D17 3.05942 0.00000 0.00000 0.00000 0.00000 3.05942 D18 3.03754 0.00000 0.00000 0.00007 0.00007 3.03761 D19 -1.09098 0.00000 0.00000 0.00001 0.00001 -1.09097 D20 -1.23351 0.00000 0.00000 0.00003 0.00003 -1.23349 D21 0.92115 0.00000 0.00000 -0.00003 -0.00003 0.92112 D22 -0.90448 -0.00001 0.00000 -0.00016 -0.00016 -0.90464 D23 -3.03726 -0.00001 0.00000 -0.00019 -0.00019 -3.03745 D24 1.23379 0.00000 0.00000 -0.00013 -0.00013 1.23366 D25 -1.31813 0.00000 0.00000 -0.00013 -0.00013 -1.31826 D26 -3.08121 0.00000 0.00000 0.00009 0.00009 -3.08112 D27 0.72893 0.00001 0.00000 0.00013 0.00013 0.72905 D28 1.69922 0.00000 0.00000 0.00008 0.00008 1.69930 D29 2.18914 0.00000 0.00000 -0.00001 -0.00001 2.18914 D30 1.83596 0.00000 0.00000 0.00010 0.00010 1.83606 D31 0.00015 0.00000 0.00000 -0.00024 -0.00024 -0.00008 D32 2.96474 0.00000 0.00000 -0.00013 -0.00013 2.96461 D33 -2.96451 0.00000 0.00000 -0.00021 -0.00021 -2.96473 D34 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D35 -1.91954 0.00000 0.00000 0.00015 0.00015 -1.91939 D36 2.71666 0.00000 0.00000 -0.00020 -0.00020 2.71646 D37 -0.01119 -0.00001 0.00000 -0.00009 -0.00009 -0.01128 D38 1.04294 0.00000 0.00000 0.00013 0.00013 1.04307 D39 -0.60404 0.00000 0.00000 -0.00022 -0.00022 -0.60426 D40 2.95129 0.00000 0.00000 -0.00011 -0.00011 2.95118 D41 -1.04306 0.00000 0.00000 -0.00003 -0.00003 -1.04309 D42 0.60420 -0.00001 0.00000 -0.00005 -0.00005 0.60415 D43 -2.95119 0.00000 0.00000 -0.00003 -0.00003 -2.95122 D44 1.91935 0.00000 0.00000 0.00008 0.00008 1.91943 D45 -2.71657 -0.00001 0.00000 0.00005 0.00005 -2.71652 D46 0.01122 0.00000 0.00000 0.00007 0.00007 0.01129 D47 -1.30846 0.00000 0.00000 0.00005 0.00005 -1.30841 D48 2.22661 0.00000 0.00000 0.00005 0.00005 2.22667 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.825851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1195 -DE/DX = 0.0 ! ! R5 R(1,15) 2.369 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1194 -DE/DX = 0.0 ! ! R9 R(2,12) 2.3686 -DE/DX = 0.0 ! ! R10 R(2,13) 2.5767 -DE/DX = 0.0 ! ! R11 R(2,15) 2.9169 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3974 -DE/DX = 0.0001 ! ! R14 R(7,11) 1.3819 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1019 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9958 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0056 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.941 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.2806 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.1658 -DE/DX = 0.0 ! ! A6 A(3,1,15) 73.7389 -DE/DX = 0.0 ! ! A7 A(4,1,14) 90.8622 -DE/DX = 0.0 ! ! A8 A(4,1,15) 117.8658 -DE/DX = 0.0 ! ! A9 A(1,2,5) 119.9907 -DE/DX = 0.0 ! ! A10 A(1,2,6) 120.0054 -DE/DX = 0.0 ! ! A11 A(1,2,11) 109.9453 -DE/DX = 0.0 ! ! A12 A(1,2,12) 98.6498 -DE/DX = 0.0 ! ! A13 A(1,2,13) 134.5271 -DE/DX = 0.0 ! ! A14 A(5,2,6) 115.2811 -DE/DX = 0.0 ! ! A15 A(5,2,11) 90.1742 -DE/DX = 0.0 ! ! A16 A(5,2,12) 73.7371 -DE/DX = 0.0 ! ! A17 A(5,2,13) 79.0496 -DE/DX = 0.0 ! ! A18 A(5,2,15) 97.5596 -DE/DX = 0.0 ! ! A19 A(6,2,11) 90.8608 -DE/DX = 0.0 ! ! A20 A(6,2,12) 117.8663 -DE/DX = 0.0 ! ! A21 A(6,2,13) 76.1688 -DE/DX = 0.0 ! ! A22 A(6,2,15) 137.6289 -DE/DX = 0.0 ! ! A23 A(11,2,15) 61.6956 -DE/DX = 0.0 ! ! A24 A(12,2,13) 43.7463 -DE/DX = 0.0 ! ! A25 A(12,2,15) 45.2397 -DE/DX = 0.0 ! ! A26 A(13,2,15) 85.236 -DE/DX = 0.0 ! ! A27 A(8,7,9) 118.3891 -DE/DX = 0.0 ! ! A28 A(8,7,11) 119.644 -DE/DX = 0.0 ! ! A29 A(9,7,11) 121.1894 -DE/DX = 0.0 ! ! A30 A(7,9,10) 118.3916 -DE/DX = 0.0 ! ! A31 A(7,9,14) 121.191 -DE/DX = 0.0 ! ! A32 A(10,9,14) 119.6393 -DE/DX = 0.0 ! ! A33 A(2,11,7) 99.3411 -DE/DX = 0.0 ! ! A34 A(7,11,12) 121.2495 -DE/DX = 0.0 ! ! A35 A(7,11,13) 120.0015 -DE/DX = 0.0 ! ! A36 A(12,11,13) 114.7402 -DE/DX = 0.0 ! ! A37 A(1,14,9) 99.3355 -DE/DX = 0.0 ! ! A38 A(1,14,16) 101.6369 -DE/DX = 0.0 ! ! A39 A(9,14,15) 121.2446 -DE/DX = 0.0 ! ! A40 A(9,14,16) 120.0034 -DE/DX = 0.0 ! ! A41 A(15,14,16) 114.7419 -DE/DX = 0.0 ! ! A42 A(2,15,14) 78.1688 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0019 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 154.5135 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -102.3062 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) -76.1551 -DE/DX = 0.0 ! ! D5 D(3,1,2,13) -105.0705 -DE/DX = 0.0 ! ! D6 D(4,1,2,5) -154.5216 -DE/DX = 0.0 ! ! D7 D(4,1,2,6) -0.01 -DE/DX = 0.0 ! ! D8 D(4,1,2,11) 103.1703 -DE/DX = 0.0 ! ! D9 D(4,1,2,12) 129.3214 -DE/DX = 0.0 ! ! D10 D(4,1,2,13) 100.4061 -DE/DX = 0.0 ! ! D11 D(14,1,2,5) 102.2993 -DE/DX = 0.0 ! ! D12 D(14,1,2,6) -103.1892 -DE/DX = 0.0 ! ! D13 D(14,1,2,11) -0.0089 -DE/DX = 0.0 ! ! D14 D(14,1,2,12) 26.1423 -DE/DX = 0.0 ! ! D15 D(14,1,2,13) -2.7731 -DE/DX = 0.0 ! ! D16 D(2,1,14,9) 51.8386 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) 175.2916 -DE/DX = 0.0 ! ! D18 D(3,1,14,9) 174.0385 -DE/DX = 0.0 ! ! D19 D(3,1,14,16) -62.5085 -DE/DX = 0.0 ! ! D20 D(4,1,14,9) -70.675 -DE/DX = 0.0 ! ! D21 D(4,1,14,16) 52.778 -DE/DX = 0.0 ! ! D22 D(1,2,11,7) -51.823 -DE/DX = 0.0 ! ! D23 D(5,2,11,7) -174.0219 -DE/DX = 0.0 ! ! D24 D(6,2,11,7) 70.6909 -DE/DX = 0.0 ! ! D25 D(15,2,11,7) -75.5233 -DE/DX = 0.0 ! ! D26 D(5,2,15,14) -176.5403 -DE/DX = 0.0 ! ! D27 D(6,2,15,14) 41.7644 -DE/DX = 0.0 ! ! D28 D(11,2,15,14) 97.3581 -DE/DX = 0.0 ! ! D29 D(12,2,15,14) 125.4287 -DE/DX = 0.0 ! ! D30 D(13,2,15,14) 105.1926 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 0.0088 -DE/DX = 0.0 ! ! D32 D(8,7,9,14) 169.867 -DE/DX = 0.0 ! ! D33 D(11,7,9,10) -169.8542 -DE/DX = 0.0 ! ! D34 D(11,7,9,14) 0.004 -DE/DX = 0.0 ! ! D35 D(8,7,11,2) -109.9814 -DE/DX = 0.0 ! ! D36 D(8,7,11,12) 155.6534 -DE/DX = 0.0 ! ! D37 D(8,7,11,13) -0.6413 -DE/DX = 0.0 ! ! D38 D(9,7,11,2) 59.7563 -DE/DX = 0.0 ! ! D39 D(9,7,11,12) -34.6089 -DE/DX = 0.0 ! ! D40 D(9,7,11,13) 169.0964 -DE/DX = 0.0 ! ! D41 D(7,9,14,1) -59.7629 -DE/DX = 0.0 ! ! D42 D(7,9,14,15) 34.6182 -DE/DX = 0.0 ! ! D43 D(7,9,14,16) -169.0907 -DE/DX = 0.0 ! ! D44 D(10,9,14,1) 109.9707 -DE/DX = 0.0 ! ! D45 D(10,9,14,15) -155.6482 -DE/DX = 0.0 ! ! D46 D(10,9,14,16) 0.643 -DE/DX = 0.0 ! ! D47 D(9,14,15,2) -74.9692 -DE/DX = 0.0 ! ! D48 D(16,14,15,2) 127.5754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520188 2.581208 0.553757 2 6 0 -0.001936 3.861580 0.570652 3 1 0 0.504481 1.993013 -0.375894 4 1 0 0.562429 1.992271 1.481428 5 1 0 -0.433011 4.291850 -0.345604 6 1 0 -0.375111 4.290907 1.511734 7 6 0 2.340466 4.811664 1.551707 8 1 0 2.407440 5.392353 2.485716 9 6 0 2.868099 3.517831 1.534485 10 1 0 3.330571 3.128312 2.455609 11 6 0 1.568309 5.283572 0.507388 12 1 0 1.768911 4.982996 -0.532359 13 1 0 1.016794 6.227941 0.614852 14 6 0 2.636449 2.664572 0.472516 15 1 0 2.560245 3.043425 -0.558205 16 1 0 2.903408 1.601675 0.553279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382842 0.000000 3 H 1.100214 2.154983 0.000000 4 H 1.099638 2.154608 1.858226 0.000000 5 H 2.154933 1.100219 2.482833 3.101130 0.000000 6 H 2.154612 1.099644 3.101151 2.482665 1.858241 7 C 3.047006 2.711452 3.877019 3.333966 3.400319 8 H 3.898298 3.437416 4.833796 3.996651 4.158803 9 C 2.711416 3.047004 3.400193 2.765188 3.877005 10 H 3.437240 3.898250 4.158497 3.146781 4.833753 11 C 2.898875 2.119371 3.569271 3.576760 2.390898 12 H 2.916769 2.368565 3.250118 3.802022 2.315388 13 H 3.680898 2.576708 4.379345 4.347217 2.602472 14 C 2.119460 2.898884 2.390832 2.402385 3.569165 15 H 2.368952 2.916927 2.315765 3.042416 3.250130 16 H 2.576669 3.680828 2.602183 2.548374 4.379124 6 7 8 9 10 6 H 0.000000 7 C 2.765347 0.000000 8 H 3.147128 1.101844 0.000000 9 C 3.334153 1.397388 2.151948 0.000000 10 H 3.996825 2.151981 2.445192 1.101851 0.000000 11 C 2.402286 1.381855 2.151687 2.421202 3.397981 12 H 3.042060 2.167801 3.111924 2.761660 3.847933 13 H 2.548312 2.153055 2.476335 3.408482 4.283649 14 C 3.576930 2.421210 3.397972 1.381843 2.151631 15 H 3.802259 2.761648 3.847892 2.167761 3.111862 16 H 4.347332 3.408488 4.283637 2.153060 2.476277 11 12 13 14 15 11 C 0.000000 12 H 1.100754 0.000000 13 H 1.098886 1.852474 0.000000 14 C 2.828656 2.671607 3.916776 0.000000 15 H 2.671644 2.094949 3.728196 1.100783 0.000000 16 H 3.916753 3.728139 4.996543 1.098881 1.852512 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 1.456029 -0.691546 -0.252104 2 6 0 1.456163 0.691296 -0.251975 3 1 0 2.000594 -1.241708 0.529715 4 1 0 1.300727 -1.241355 -1.191676 5 1 0 2.000891 1.241125 0.529972 6 1 0 1.301130 1.241310 -1.191479 7 6 0 -1.255057 0.698801 -0.286640 8 1 0 -1.843079 1.222713 -1.057229 9 6 0 -1.255158 -0.698588 -0.286623 10 1 0 -1.843126 -1.222479 -1.057277 11 6 0 -0.383656 1.414368 0.512201 12 1 0 -0.089145 1.047500 1.507355 13 1 0 -0.272166 2.498312 0.370117 14 6 0 -0.383938 -1.414288 0.512276 15 1 0 -0.089602 -1.047449 1.507524 16 1 0 -0.272521 -2.498231 0.370171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763802 3.8580833 2.4539796 ********************************************************************** 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 -1.17084 -1.10552 -0.89142 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45566 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895367 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891998 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895379 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165106 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878547 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878554 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897611 0.000000 0.000000 0.000000 14 C 0.000000 4.169151 0.000000 0.000000 15 H 0.000000 0.000000 0.890076 0.000000 16 H 0.000000 0.000000 0.000000 0.897607 Mulliken atomic charges: 1 1 C -0.212151 2 C -0.212152 3 H 0.104633 4 H 0.108002 5 H 0.104621 6 H 0.108007 7 C -0.165106 8 H 0.121453 9 C -0.165101 10 H 0.121446 11 C -0.169134 12 H 0.109928 13 H 0.102389 14 C -0.169151 15 H 0.109924 16 H 0.102393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000484 2 C 0.000476 7 C -0.043653 9 C -0.043655 11 C 0.043183 14 C 0.043166 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= -0.0001 Z= 0.1266 Tot= 0.5604 N-N= 1.421984897691D+02 E-N=-2.403644762817D+02 KE=-2.140090172853D+01 1|1|UNPC-CHWS-LAP44|FTS|RAM1|ZDO|C6H10|JA2209|13-Feb-2012|0||# opt=(ca lcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1| C,0.5201879014,2.5812081057,0.5537572593|C,-0.0019356547,3.861580244,0 .5706515423|H,0.5044805292,1.9930126882,-0.3758936032|H,0.5624285082,1 .9922714027,1.4814282212|H,-0.4330111651,4.2918501015,-0.3456040595|H, -0.3751109477,4.2909073713,1.5117340056|C,2.3404657818,4.8116635737,1. 5517067674|H,2.4074399045,5.3923534686,2.4857163938|C,2.8680987257,3.5 178314807,1.5344851814|H,3.3305713783,3.1283118781,2.4556087196|C,1.56 83094093,5.2835717366,0.5073879821|H,1.768910891,4.982995809,-0.532358 837|H,1.0167940071,6.2279408646,0.6148519896|C,2.6364487876,2.66457232 77,0.4725160682|H,2.5602445639,3.0434246473,-0.5582051551|H,2.90340780 96,1.6016750305,0.5532787044||Version=IA32W-G09RevB.01|State=1-A|HF=0. 1116547|RMSD=3.143e-009|RMSF=3.144e-005|Dipole=-0.1707494,-0.0680417,- 0.1217945|PG=C01 [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 13 15:07:57 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\DielsAlder\cis-butene\DA_TS_OPFREQ_ja2209.chk Charge = 0 Multiplicity = 1 C,0,0.5201879014,2.5812081057,0.5537572593 C,0,-0.0019356547,3.861580244,0.5706515423 H,0,0.5044805292,1.9930126882,-0.3758936032 H,0,0.5624285082,1.9922714027,1.4814282212 H,0,-0.4330111651,4.2918501015,-0.3456040595 H,0,-0.3751109477,4.2909073713,1.5117340056 C,0,2.3404657818,4.8116635737,1.5517067674 H,0,2.4074399045,5.3923534686,2.4857163938 C,0,2.8680987257,3.5178314807,1.5344851814 H,0,3.3305713783,3.1283118781,2.4556087196 C,0,1.5683094093,5.2835717366,0.5073879821 H,0,1.768910891,4.982995809,-0.532358837 H,0,1.0167940071,6.2279408646,0.6148519896 C,0,2.6364487876,2.6645723277,0.4725160682 H,0,2.5602445639,3.0434246473,-0.5582051551 H,0,2.9034078096,1.6016750305,0.5532787044 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1195 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.369 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.1194 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.3686 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.5767 calculate D2E/DX2 analytically ! ! R11 R(2,15) 2.9169 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3974 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.3819 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1019 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3818 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9958 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0056 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.941 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.2806 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.1658 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 73.7389 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 90.8622 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 117.8658 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 119.9907 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 120.0054 calculate D2E/DX2 analytically ! ! A11 A(1,2,11) 109.9453 calculate D2E/DX2 analytically ! ! A12 A(1,2,12) 98.6498 calculate D2E/DX2 analytically ! ! A13 A(1,2,13) 134.5271 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 115.2811 calculate D2E/DX2 analytically ! ! A15 A(5,2,11) 90.1742 calculate D2E/DX2 analytically ! ! A16 A(5,2,12) 73.7371 calculate D2E/DX2 analytically ! ! A17 A(5,2,13) 79.0496 calculate D2E/DX2 analytically ! ! A18 A(5,2,15) 97.5596 calculate D2E/DX2 analytically ! ! A19 A(6,2,11) 90.8608 calculate D2E/DX2 analytically ! ! A20 A(6,2,12) 117.8663 calculate D2E/DX2 analytically ! ! A21 A(6,2,13) 76.1688 calculate D2E/DX2 analytically ! ! A22 A(6,2,15) 137.6289 calculate D2E/DX2 analytically ! ! A23 A(11,2,15) 61.6956 calculate D2E/DX2 analytically ! ! A24 A(12,2,13) 43.7463 calculate D2E/DX2 analytically ! ! A25 A(12,2,15) 45.2397 calculate D2E/DX2 analytically ! ! A26 A(13,2,15) 85.236 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 118.3891 calculate D2E/DX2 analytically ! ! A28 A(8,7,11) 119.644 calculate D2E/DX2 analytically ! ! A29 A(9,7,11) 121.1894 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 118.3916 calculate D2E/DX2 analytically ! ! A31 A(7,9,14) 121.191 calculate D2E/DX2 analytically ! ! A32 A(10,9,14) 119.6393 calculate D2E/DX2 analytically ! ! A33 A(2,11,7) 99.3411 calculate D2E/DX2 analytically ! ! A34 A(7,11,12) 121.2495 calculate D2E/DX2 analytically ! ! A35 A(7,11,13) 120.0015 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 114.7402 calculate D2E/DX2 analytically ! ! A37 A(1,14,9) 99.3355 calculate D2E/DX2 analytically ! ! A38 A(1,14,16) 101.6369 calculate D2E/DX2 analytically ! ! A39 A(9,14,15) 121.2446 calculate D2E/DX2 analytically ! ! A40 A(9,14,16) 120.0034 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 114.7419 calculate D2E/DX2 analytically ! ! A42 A(2,15,14) 78.1688 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0019 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 154.5135 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -102.3062 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) -76.1551 calculate D2E/DX2 analytically ! ! D5 D(3,1,2,13) -105.0705 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,5) -154.5216 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,6) -0.01 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,11) 103.1703 calculate D2E/DX2 analytically ! ! D9 D(4,1,2,12) 129.3214 calculate D2E/DX2 analytically ! ! D10 D(4,1,2,13) 100.4061 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,5) 102.2993 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,6) -103.1892 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,11) -0.0089 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,12) 26.1423 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,13) -2.7731 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,9) 51.8386 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,16) 175.2916 calculate D2E/DX2 analytically ! ! D18 D(3,1,14,9) 174.0385 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,16) -62.5085 calculate D2E/DX2 analytically ! ! D20 D(4,1,14,9) -70.675 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,16) 52.778 calculate D2E/DX2 analytically ! ! D22 D(1,2,11,7) -51.823 calculate D2E/DX2 analytically ! ! D23 D(5,2,11,7) -174.0219 calculate D2E/DX2 analytically ! ! D24 D(6,2,11,7) 70.6909 calculate D2E/DX2 analytically ! ! D25 D(15,2,11,7) -75.5233 calculate D2E/DX2 analytically ! ! D26 D(5,2,15,14) -176.5403 calculate D2E/DX2 analytically ! ! D27 D(6,2,15,14) 41.7644 calculate D2E/DX2 analytically ! ! D28 D(11,2,15,14) 97.3581 calculate D2E/DX2 analytically ! ! D29 D(12,2,15,14) 125.4287 calculate D2E/DX2 analytically ! ! D30 D(13,2,15,14) 105.1926 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 0.0088 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,14) 169.867 calculate D2E/DX2 analytically ! ! D33 D(11,7,9,10) -169.8542 calculate D2E/DX2 analytically ! ! D34 D(11,7,9,14) 0.004 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,2) -109.9814 calculate D2E/DX2 analytically ! ! D36 D(8,7,11,12) 155.6534 calculate D2E/DX2 analytically ! ! D37 D(8,7,11,13) -0.6413 calculate D2E/DX2 analytically ! ! D38 D(9,7,11,2) 59.7563 calculate D2E/DX2 analytically ! ! D39 D(9,7,11,12) -34.6089 calculate D2E/DX2 analytically ! ! D40 D(9,7,11,13) 169.0964 calculate D2E/DX2 analytically ! ! D41 D(7,9,14,1) -59.7629 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,15) 34.6182 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,16) -169.0907 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,1) 109.9707 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,15) -155.6482 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,16) 0.643 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,2) -74.9692 calculate D2E/DX2 analytically ! ! D48 D(16,14,15,2) 127.5754 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520188 2.581208 0.553757 2 6 0 -0.001936 3.861580 0.570652 3 1 0 0.504481 1.993013 -0.375894 4 1 0 0.562429 1.992271 1.481428 5 1 0 -0.433011 4.291850 -0.345604 6 1 0 -0.375111 4.290907 1.511734 7 6 0 2.340466 4.811664 1.551707 8 1 0 2.407440 5.392353 2.485716 9 6 0 2.868099 3.517831 1.534485 10 1 0 3.330571 3.128312 2.455609 11 6 0 1.568309 5.283572 0.507388 12 1 0 1.768911 4.982996 -0.532359 13 1 0 1.016794 6.227941 0.614852 14 6 0 2.636449 2.664572 0.472516 15 1 0 2.560245 3.043425 -0.558205 16 1 0 2.903408 1.601675 0.553279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382842 0.000000 3 H 1.100214 2.154983 0.000000 4 H 1.099638 2.154608 1.858226 0.000000 5 H 2.154933 1.100219 2.482833 3.101130 0.000000 6 H 2.154612 1.099644 3.101151 2.482665 1.858241 7 C 3.047006 2.711452 3.877019 3.333966 3.400319 8 H 3.898298 3.437416 4.833796 3.996651 4.158803 9 C 2.711416 3.047004 3.400193 2.765188 3.877005 10 H 3.437240 3.898250 4.158497 3.146781 4.833753 11 C 2.898875 2.119371 3.569271 3.576760 2.390898 12 H 2.916769 2.368565 3.250118 3.802022 2.315388 13 H 3.680898 2.576708 4.379345 4.347217 2.602472 14 C 2.119460 2.898884 2.390832 2.402385 3.569165 15 H 2.368952 2.916927 2.315765 3.042416 3.250130 16 H 2.576669 3.680828 2.602183 2.548374 4.379124 6 7 8 9 10 6 H 0.000000 7 C 2.765347 0.000000 8 H 3.147128 1.101844 0.000000 9 C 3.334153 1.397388 2.151948 0.000000 10 H 3.996825 2.151981 2.445192 1.101851 0.000000 11 C 2.402286 1.381855 2.151687 2.421202 3.397981 12 H 3.042060 2.167801 3.111924 2.761660 3.847933 13 H 2.548312 2.153055 2.476335 3.408482 4.283649 14 C 3.576930 2.421210 3.397972 1.381843 2.151631 15 H 3.802259 2.761648 3.847892 2.167761 3.111862 16 H 4.347332 3.408488 4.283637 2.153060 2.476277 11 12 13 14 15 11 C 0.000000 12 H 1.100754 0.000000 13 H 1.098886 1.852474 0.000000 14 C 2.828656 2.671607 3.916776 0.000000 15 H 2.671644 2.094949 3.728196 1.100783 0.000000 16 H 3.916753 3.728139 4.996543 1.098881 1.852512 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 1.456029 -0.691546 -0.252104 2 6 0 1.456163 0.691296 -0.251975 3 1 0 2.000594 -1.241708 0.529715 4 1 0 1.300727 -1.241355 -1.191676 5 1 0 2.000891 1.241125 0.529972 6 1 0 1.301130 1.241310 -1.191479 7 6 0 -1.255057 0.698801 -0.286640 8 1 0 -1.843079 1.222713 -1.057229 9 6 0 -1.255158 -0.698588 -0.286623 10 1 0 -1.843126 -1.222479 -1.057277 11 6 0 -0.383656 1.414368 0.512201 12 1 0 -0.089145 1.047500 1.507355 13 1 0 -0.272166 2.498312 0.370117 14 6 0 -0.383938 -1.414288 0.512276 15 1 0 -0.089602 -1.047449 1.507524 16 1 0 -0.272521 -2.498231 0.370171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763802 3.8580833 2.4539796 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1984897691 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: \\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\DielsAlder\cis-butene\DA_TS_OPFREQ_ja2209.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654662417 A.U. after 2 cycles Convg = 0.5077D-09 -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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17084 -1.10552 -0.89142 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45566 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895367 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891998 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895379 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165106 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878547 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878554 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897611 0.000000 0.000000 0.000000 14 C 0.000000 4.169151 0.000000 0.000000 15 H 0.000000 0.000000 0.890076 0.000000 16 H 0.000000 0.000000 0.000000 0.897607 Mulliken atomic charges: 1 1 C -0.212151 2 C -0.212152 3 H 0.104633 4 H 0.108002 5 H 0.104621 6 H 0.108007 7 C -0.165106 8 H 0.121453 9 C -0.165101 10 H 0.121446 11 C -0.169134 12 H 0.109928 13 H 0.102389 14 C -0.169151 15 H 0.109924 16 H 0.102393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000484 2 C 0.000476 7 C -0.043653 9 C -0.043655 11 C 0.043183 14 C 0.043166 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129078 2 C -0.129086 3 H 0.064649 4 H 0.052439 5 H 0.064627 6 H 0.052446 7 C -0.168943 8 H 0.101521 9 C -0.168940 10 H 0.101508 11 C -0.032856 12 H 0.044906 13 H 0.067362 14 C -0.032855 15 H 0.044905 16 H 0.067357 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011990 2 C -0.012012 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.067422 8 H 0.000000 9 C -0.067431 10 H 0.000000 11 C 0.079411 12 H 0.000000 13 H 0.000000 14 C 0.079406 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= -0.0001 Z= 0.1266 Tot= 0.5604 N-N= 1.421984897691D+02 E-N=-2.403644762801D+02 KE=-2.140090172869D+01 Exact polarizability: 66.754 0.000 74.366 8.398 -0.001 41.027 Approx polarizability: 55.337 0.000 63.274 7.307 0.000 28.363 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 --- -955.8040 -5.3737 -4.0112 -0.1271 -0.0032 0.0116 Low frequencies --- 1.1597 147.0842 246.6643 ****** 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 -- -955.8040 147.0841 246.6643 Red. masses -- 6.2263 1.9527 4.8546 Frc consts -- 3.3513 0.0249 0.1740 IR Inten -- 5.6245 0.2688 0.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 5 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 7 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 8 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 9 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 10 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 11 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 12 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 13 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 14 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 15 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 16 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3457 389.5174 421.9404 Red. masses -- 2.8227 2.8253 2.0647 Frc consts -- 0.1234 0.2526 0.2166 IR Inten -- 0.4654 0.0430 2.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 2 6 0.13 0.00 0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 3 1 0.03 0.01 0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 4 1 0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 5 1 0.03 -0.01 0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 6 1 0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 7 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 8 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 9 6 -0.17 0.00 0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 10 1 -0.38 0.02 0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 11 6 0.03 0.03 -0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 12 1 0.12 0.12 -0.14 0.01 0.47 0.02 0.28 0.02 -0.12 13 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 14 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 15 1 0.12 -0.12 -0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 16 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 7 8 9 A A A Frequencies -- 505.9969 629.5859 685.3318 Red. masses -- 3.5551 2.0822 1.0989 Frc consts -- 0.5363 0.4863 0.3041 IR Inten -- 0.8503 0.5508 1.2944 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 3 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 4 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 5 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 6 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 7 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 8 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 9 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 10 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 11 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 12 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 13 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 14 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 15 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 16 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.3771 816.6807 876.3034 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2711 0.3649 0.3668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 2 6 -0.02 0.00 0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 3 1 0.00 0.02 0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 4 1 0.01 -0.01 0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 5 1 0.00 -0.02 0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 6 1 0.01 0.01 0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 7 6 0.05 0.00 -0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 8 1 -0.31 0.03 0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 9 6 0.05 0.00 -0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 10 1 -0.31 -0.03 0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 11 6 0.00 0.03 -0.02 0.02 0.04 -0.03 0.00 0.00 0.00 12 1 0.25 -0.14 -0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 13 1 -0.35 0.11 0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 14 6 0.00 -0.03 -0.02 -0.02 0.04 0.03 0.00 0.00 0.00 15 1 0.25 0.14 -0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 16 1 -0.35 -0.11 0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1933 923.2209 938.4531 Red. masses -- 1.2147 1.1524 1.0717 Frc consts -- 0.6007 0.5787 0.5561 IR Inten -- 2.2123 29.2881 0.9481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 2 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 3 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 4 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 5 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 6 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 7 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 8 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 9 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 10 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 11 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 12 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 13 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 14 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 15 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 16 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 16 17 18 A A A Frequencies -- 984.3578 992.5103 1046.3978 Red. masses -- 1.4585 1.2844 1.0832 Frc consts -- 0.8327 0.7454 0.6988 IR Inten -- 4.6378 2.4784 1.3704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 2 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 3 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 4 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 5 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 6 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 7 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 8 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 9 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 11 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 12 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 13 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 14 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 15 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 19 20 21 A A A Frequencies -- 1088.4963 1100.5889 1101.0809 Red. masses -- 1.5749 1.2071 1.3602 Frc consts -- 1.0994 0.8615 0.9716 IR Inten -- 0.1027 35.2734 0.0706 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.05 0.00 0.02 -0.08 -0.01 0.02 2 6 -0.04 0.01 0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 3 1 -0.12 -0.04 0.06 0.32 0.09 -0.16 0.27 0.10 -0.13 4 1 -0.20 -0.01 0.04 0.36 0.11 -0.11 0.29 0.04 -0.07 5 1 0.12 -0.04 -0.06 0.30 -0.09 -0.15 -0.28 0.10 0.14 6 1 0.20 -0.01 -0.04 0.34 -0.11 -0.11 -0.31 0.04 0.08 7 6 -0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 8 1 -0.01 0.21 0.02 -0.01 0.05 0.01 0.00 0.14 0.04 9 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 10 1 0.01 0.21 -0.02 -0.01 -0.04 0.01 0.00 0.14 -0.04 11 6 -0.04 -0.09 0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 12 1 0.37 0.22 0.02 0.33 -0.05 -0.10 -0.25 0.19 0.15 13 1 -0.21 -0.11 -0.36 0.26 -0.04 -0.12 -0.39 0.00 -0.01 14 6 0.04 -0.09 -0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 15 1 -0.37 0.22 -0.02 0.34 0.06 -0.11 0.23 0.18 -0.14 16 1 0.21 -0.11 0.36 0.27 0.04 -0.12 0.37 0.00 0.02 22 23 24 A A A Frequencies -- 1170.6478 1208.3676 1268.0306 Red. masses -- 1.4780 1.1966 1.1692 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0803 0.2399 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 4 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 5 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 6 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 8 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 9 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 10 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 11 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 12 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 13 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 14 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 15 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 16 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.7352 1370.8681 1393.0803 Red. masses -- 1.1965 1.2483 1.1026 Frc consts -- 1.2919 1.3821 1.2608 IR Inten -- 0.0222 0.4069 0.7300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 2 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 3 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 4 1 -0.07 0.38 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 5 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 6 1 -0.07 -0.38 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 7 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 8 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 9 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 10 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 11 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 12 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 13 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 14 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 16 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6044 1484.1214 1540.8389 Red. masses -- 1.1157 1.8391 3.8001 Frc consts -- 1.2803 2.3866 5.3156 IR Inten -- 0.2946 0.9727 3.6777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 3 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 4 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 5 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 6 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 7 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 8 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 9 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 10 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 11 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 12 1 0.08 0.18 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 13 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 14 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 15 1 -0.08 0.18 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 16 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.7363 1720.6878 3144.6499 Red. masses -- 6.6524 8.8699 1.0978 Frc consts -- 11.1909 15.4729 6.3963 IR Inten -- 3.8913 0.0614 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 2 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 3 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.24 -0.26 0.34 4 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 5 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 6 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 7 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 8 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 9 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 10 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 11 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 12 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 13 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 14 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 15 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 16 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1693 3150.6410 3174.2016 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3910 6.3832 6.5813 IR Inten -- 3.0241 0.7835 7.6317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 0.06 3 1 0.02 -0.02 0.03 -0.08 0.09 -0.11 -0.28 0.30 -0.40 4 1 0.00 0.01 0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 5 1 0.03 0.03 0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 6 1 0.01 -0.02 0.03 0.02 -0.08 0.12 -0.05 0.22 -0.33 7 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 0.13 -0.12 0.17 -0.19 0.17 -0.25 0.03 -0.03 0.04 9 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 0.14 0.13 0.19 0.18 0.16 0.23 0.04 0.03 0.05 11 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 12 1 -0.15 0.17 -0.51 0.14 -0.16 0.47 0.00 0.00 -0.02 13 1 0.04 0.29 -0.02 -0.04 -0.29 0.02 0.01 0.05 -0.01 14 6 0.01 0.04 0.05 0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 -0.54 -0.13 -0.15 -0.43 0.00 0.00 -0.01 16 1 0.04 -0.31 -0.02 0.03 -0.26 -0.02 0.01 -0.05 -0.01 37 38 39 A A A Frequencies -- 3174.5726 3183.4414 3187.2014 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4428 6.4834 6.2882 IR Inten -- 12.3518 42.2225 18.2760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 3 1 0.00 -0.01 0.01 0.05 -0.05 0.07 -0.19 0.18 -0.29 4 1 0.00 0.02 0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 5 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 6 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 8 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 9 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 10 1 0.33 0.29 0.43 0.35 0.31 0.45 0.04 0.04 0.06 11 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 12 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 13 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 14 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 0.08 0.08 0.26 0.07 0.07 0.22 0.02 0.03 0.06 16 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8977 3197.8730 3198.5479 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3562 6.3321 IR Inten -- 2.0633 4.4180 40.8705 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 2 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 3 1 -0.14 0.14 -0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 4 1 0.05 0.17 0.29 -0.01 -0.03 -0.06 -0.06 -0.19 -0.34 5 1 0.14 0.14 0.21 0.04 0.04 0.05 -0.18 -0.18 -0.27 6 1 -0.05 0.17 -0.29 -0.01 0.02 -0.05 0.06 -0.19 0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 11 6 0.01 0.03 0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 12 1 -0.07 0.10 -0.25 0.08 -0.12 0.29 -0.06 0.09 -0.22 13 1 -0.05 -0.45 0.07 0.06 0.60 -0.09 -0.04 -0.38 0.05 14 6 -0.01 0.03 -0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 15 1 0.07 0.11 0.25 0.08 0.12 0.29 0.06 0.09 0.21 16 1 0.05 -0.46 -0.07 0.06 -0.61 -0.09 0.04 -0.36 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38218 467.78182 735.43449 X 0.99964 0.00004 0.02693 Y -0.00004 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18516 0.11777 Rotational constants (GHZ): 4.37638 3.85808 2.45398 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.5 (Joules/Mol) 88.86796 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.62 354.89 391.84 560.43 607.08 (Kelvin) 728.02 905.83 986.04 1049.41 1175.02 1260.80 1318.20 1328.31 1350.22 1416.27 1428.00 1505.53 1566.10 1583.50 1584.21 1684.30 1738.57 1824.41 1947.72 1972.37 2004.33 2007.96 2135.32 2216.92 2431.15 2475.68 4524.44 4530.95 4533.06 4566.96 4567.50 4580.26 4585.67 4598.18 4601.02 4601.99 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.992 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.423 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208267D-51 -51.681381 -119.000776 Total V=0 0.287877D+14 13.459207 30.990969 Vib (Bot) 0.528484D-64 -64.276968 -148.003188 Vib (Bot) 1 0.137974D+01 0.139798 0.321896 Vib (Bot) 2 0.792488D+00 -0.101007 -0.232578 Vib (Bot) 3 0.708767D+00 -0.149496 -0.344228 Vib (Bot) 4 0.461066D+00 -0.336237 -0.774215 Vib (Bot) 5 0.415530D+00 -0.381398 -0.878201 Vib (Bot) 6 0.323078D+00 -0.490693 -1.129862 Vib (V=0) 0.730499D+01 0.863619 1.988557 Vib (V=0) 1 0.196754D+01 0.293924 0.676786 Vib (V=0) 2 0.143704D+01 0.157468 0.362583 Vib (V=0) 3 0.136738D+01 0.135890 0.312898 Vib (V=0) 4 0.118013D+01 0.071931 0.165628 Vib (V=0) 5 0.115013D+01 0.060746 0.139872 Vib (V=0) 6 0.109530D+01 0.039532 0.091026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134831D+06 5.129790 11.811778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007568 -0.000035650 0.000001795 2 6 -0.000054095 0.000007697 0.000005425 3 1 0.000003253 -0.000000051 -0.000000474 4 1 0.000013412 -0.000004765 -0.000004022 5 1 0.000003034 0.000008142 0.000002725 6 1 0.000008743 0.000012091 -0.000006588 7 6 -0.000061647 0.000121426 -0.000017360 8 1 -0.000004159 0.000007219 0.000002662 9 6 0.000041182 -0.000136142 -0.000004795 10 1 0.000002924 0.000000880 0.000003375 11 6 0.000034010 0.000012290 0.000012578 12 1 0.000008891 -0.000004260 -0.000005458 13 1 -0.000002656 -0.000004147 0.000005522 14 6 0.000028287 0.000019599 -0.000011969 15 1 -0.000012748 -0.000004650 0.000012340 16 1 -0.000000861 0.000000321 0.000004243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136142 RMS 0.000031442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121574 RMS 0.000013687 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 --- -0.07334 0.00142 0.00764 0.00981 0.01082 Eigenvalues --- 0.01247 0.01435 0.01535 0.01846 0.01944 Eigenvalues --- 0.02180 0.02325 0.02542 0.02755 0.03095 Eigenvalues --- 0.03236 0.04154 0.04440 0.04972 0.05643 Eigenvalues --- 0.06108 0.06728 0.06864 0.08434 0.08859 Eigenvalues --- 0.11523 0.11580 0.14212 0.27526 0.29217 Eigenvalues --- 0.30085 0.34610 0.34663 0.35244 0.35977 Eigenvalues --- 0.36207 0.36520 0.37407 0.45025 0.57327 Eigenvalues --- 0.57942 0.64424 Eigenvectors required to have negative eigenvalues: R4 R8 D39 D36 R10 1 0.52381 0.45820 0.20388 0.19932 0.19466 D42 D45 A42 R1 R5 1 -0.18784 -0.17675 0.15321 -0.14227 0.13835 Angle between quadratic step and forces= 79.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011963 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 0.00004 0.00000 0.00014 0.00014 2.61333 R2 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R3 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R4 4.00520 0.00001 0.00000 -0.00037 -0.00037 4.00483 R5 4.47667 -0.00001 0.00000 -0.00039 -0.00039 4.47628 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R8 4.00503 0.00002 0.00000 -0.00020 -0.00020 4.00483 R9 4.47594 0.00001 0.00000 0.00034 0.00034 4.47628 R10 4.86927 0.00000 0.00000 -0.00037 -0.00037 4.86891 R11 5.51219 0.00001 0.00000 -0.00025 -0.00025 5.51195 R12 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R13 2.64068 0.00012 0.00000 0.00017 0.00017 2.64085 R14 2.61133 -0.00003 0.00000 0.00001 0.00001 2.61134 R15 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R16 2.61131 -0.00001 0.00000 0.00003 0.00003 2.61134 R17 2.08012 0.00001 0.00000 0.00002 0.00002 2.08015 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R19 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R20 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.09432 0.00000 0.00000 -0.00008 -0.00008 2.09424 A2 2.09449 0.00001 0.00000 0.00006 0.00006 2.09455 A3 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A4 2.01203 0.00000 0.00000 -0.00003 -0.00003 2.01199 A5 1.57369 0.00000 0.00000 0.00018 0.00018 1.57387 A6 1.28699 0.00000 0.00000 0.00013 0.00013 1.28711 A7 1.58584 0.00000 0.00000 -0.00007 -0.00007 1.58578 A8 2.05715 -0.00001 0.00000 -0.00004 -0.00004 2.05711 A9 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A10 2.09449 0.00001 0.00000 0.00006 0.00006 2.09455 A11 1.91891 0.00000 0.00000 -0.00007 -0.00007 1.91884 A12 1.72176 0.00000 0.00000 -0.00016 -0.00016 1.72161 A13 2.34794 0.00000 0.00000 -0.00001 -0.00001 2.34793 A14 2.01204 0.00000 0.00000 -0.00004 -0.00004 2.01199 A15 1.57384 0.00000 0.00000 0.00004 0.00004 1.57387 A16 1.28695 0.00000 0.00000 0.00016 0.00016 1.28711 A17 1.37968 0.00000 0.00000 -0.00005 -0.00005 1.37962 A18 1.70274 0.00000 0.00000 0.00012 0.00012 1.70285 A19 1.58582 -0.00001 0.00000 -0.00004 -0.00004 1.58578 A20 2.05715 0.00000 0.00000 -0.00005 -0.00005 2.05711 A21 1.32940 -0.00001 0.00000 -0.00002 -0.00002 1.32938 A22 2.40208 0.00000 0.00000 -0.00011 -0.00011 2.40197 A23 1.07679 0.00001 0.00000 -0.00005 -0.00005 1.07674 A24 0.76352 0.00000 0.00000 0.00004 0.00004 0.76355 A25 0.78958 0.00000 0.00000 -0.00010 -0.00010 0.78948 A26 1.48765 0.00000 0.00000 -0.00001 -0.00001 1.48763 A27 2.06628 0.00001 0.00000 0.00007 0.00007 2.06635 A28 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A29 2.11515 -0.00001 0.00000 -0.00009 -0.00009 2.11507 A30 2.06632 0.00001 0.00000 0.00002 0.00002 2.06635 A31 2.11518 -0.00001 0.00000 -0.00012 -0.00012 2.11507 A32 2.08810 0.00001 0.00000 0.00010 0.00010 2.08820 A33 1.73383 0.00001 0.00000 -0.00004 -0.00004 1.73379 A34 2.11620 0.00000 0.00000 -0.00006 -0.00006 2.11615 A35 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A36 2.00259 0.00001 0.00000 0.00005 0.00005 2.00265 A37 1.73373 0.00001 0.00000 0.00006 0.00006 1.73379 A38 1.77390 0.00000 0.00000 0.00002 0.00002 1.77392 A39 2.11612 0.00000 0.00000 0.00003 0.00003 2.11615 A40 2.09445 -0.00001 0.00000 -0.00007 -0.00007 2.09438 A41 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A42 1.36430 0.00002 0.00000 0.00001 0.00001 1.36431 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.69677 0.00000 0.00000 0.00003 0.00003 2.69679 D3 -1.78558 0.00000 0.00000 -0.00004 -0.00004 -1.78562 D4 -1.32916 0.00000 0.00000 -0.00013 -0.00013 -1.32929 D5 -1.83383 0.00000 0.00000 0.00006 0.00006 -1.83377 D6 -2.69691 -0.00001 0.00000 0.00012 0.00012 -2.69679 D7 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D8 1.80066 0.00000 0.00000 0.00011 0.00011 1.80077 D9 2.25708 0.00000 0.00000 0.00002 0.00002 2.25710 D10 1.75242 0.00000 0.00000 0.00021 0.00021 1.75262 D11 1.78546 0.00000 0.00000 0.00016 0.00016 1.78562 D12 -1.80099 0.00000 0.00000 0.00022 0.00022 -1.80077 D13 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D14 0.45627 0.00000 0.00000 0.00006 0.00006 0.45633 D15 -0.04840 0.00000 0.00000 0.00025 0.00025 -0.04815 D16 0.90475 0.00001 0.00000 -0.00001 -0.00001 0.90475 D17 3.05942 0.00000 0.00000 -0.00006 -0.00006 3.05936 D18 3.03754 0.00000 0.00000 -0.00002 -0.00002 3.03753 D19 -1.09098 0.00000 0.00000 -0.00007 -0.00007 -1.09105 D20 -1.23351 0.00000 0.00000 -0.00005 -0.00005 -1.23356 D21 0.92115 0.00000 0.00000 -0.00010 -0.00010 0.92105 D22 -0.90448 -0.00001 0.00000 -0.00026 -0.00026 -0.90475 D23 -3.03726 -0.00001 0.00000 -0.00027 -0.00027 -3.03753 D24 1.23379 0.00000 0.00000 -0.00023 -0.00023 1.23356 D25 -1.31813 0.00000 0.00000 -0.00016 -0.00016 -1.31829 D26 -3.08121 0.00000 0.00000 0.00006 0.00006 -3.08115 D27 0.72893 0.00001 0.00000 0.00010 0.00010 0.72903 D28 1.69922 0.00000 0.00000 0.00009 0.00009 1.69931 D29 2.18914 0.00000 0.00000 0.00002 0.00002 2.18916 D30 1.83596 0.00000 0.00000 0.00013 0.00013 1.83608 D31 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D32 2.96474 0.00000 0.00000 -0.00007 -0.00007 2.96467 D33 -2.96451 0.00000 0.00000 -0.00015 -0.00015 -2.96467 D34 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D35 -1.91954 0.00000 0.00000 0.00014 0.00014 -1.91940 D36 2.71666 0.00000 0.00000 -0.00015 -0.00015 2.71651 D37 -0.01119 -0.00001 0.00000 -0.00004 -0.00004 -0.01123 D38 1.04294 0.00000 0.00000 0.00014 0.00014 1.04308 D39 -0.60404 0.00000 0.00000 -0.00015 -0.00015 -0.60419 D40 2.95129 0.00000 0.00000 -0.00003 -0.00003 2.95126 D41 -1.04306 0.00000 0.00000 -0.00002 -0.00002 -1.04308 D42 0.60420 -0.00001 0.00000 -0.00001 -0.00001 0.60419 D43 -2.95119 0.00000 0.00000 -0.00007 -0.00007 -2.95126 D44 1.91935 0.00000 0.00000 0.00005 0.00005 1.91940 D45 -2.71657 -0.00001 0.00000 0.00006 0.00006 -2.71651 D46 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D47 -1.30846 0.00000 0.00000 -0.00001 -0.00001 -1.30847 D48 2.22661 0.00000 0.00000 0.00006 0.00006 2.22668 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.752584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1195 -DE/DX = 0.0 ! ! R5 R(1,15) 2.369 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1194 -DE/DX = 0.0 ! ! R9 R(2,12) 2.3686 -DE/DX = 0.0 ! ! R10 R(2,13) 2.5767 -DE/DX = 0.0 ! ! R11 R(2,15) 2.9169 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3974 -DE/DX = 0.0001 ! ! R14 R(7,11) 1.3819 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1019 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9958 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0056 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.941 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.2806 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.1658 -DE/DX = 0.0 ! ! A6 A(3,1,15) 73.7389 -DE/DX = 0.0 ! ! A7 A(4,1,14) 90.8622 -DE/DX = 0.0 ! ! A8 A(4,1,15) 117.8658 -DE/DX = 0.0 ! ! A9 A(1,2,5) 119.9907 -DE/DX = 0.0 ! ! A10 A(1,2,6) 120.0054 -DE/DX = 0.0 ! ! A11 A(1,2,11) 109.9453 -DE/DX = 0.0 ! ! A12 A(1,2,12) 98.6498 -DE/DX = 0.0 ! ! A13 A(1,2,13) 134.5271 -DE/DX = 0.0 ! ! A14 A(5,2,6) 115.2811 -DE/DX = 0.0 ! ! A15 A(5,2,11) 90.1742 -DE/DX = 0.0 ! ! A16 A(5,2,12) 73.7371 -DE/DX = 0.0 ! ! A17 A(5,2,13) 79.0496 -DE/DX = 0.0 ! ! A18 A(5,2,15) 97.5596 -DE/DX = 0.0 ! ! A19 A(6,2,11) 90.8608 -DE/DX = 0.0 ! ! A20 A(6,2,12) 117.8663 -DE/DX = 0.0 ! ! A21 A(6,2,13) 76.1688 -DE/DX = 0.0 ! ! A22 A(6,2,15) 137.6289 -DE/DX = 0.0 ! ! A23 A(11,2,15) 61.6956 -DE/DX = 0.0 ! ! A24 A(12,2,13) 43.7463 -DE/DX = 0.0 ! ! A25 A(12,2,15) 45.2397 -DE/DX = 0.0 ! ! A26 A(13,2,15) 85.236 -DE/DX = 0.0 ! ! A27 A(8,7,9) 118.3891 -DE/DX = 0.0 ! ! A28 A(8,7,11) 119.644 -DE/DX = 0.0 ! ! A29 A(9,7,11) 121.1894 -DE/DX = 0.0 ! ! A30 A(7,9,10) 118.3916 -DE/DX = 0.0 ! ! A31 A(7,9,14) 121.191 -DE/DX = 0.0 ! ! A32 A(10,9,14) 119.6393 -DE/DX = 0.0 ! ! A33 A(2,11,7) 99.3411 -DE/DX = 0.0 ! ! A34 A(7,11,12) 121.2495 -DE/DX = 0.0 ! ! A35 A(7,11,13) 120.0015 -DE/DX = 0.0 ! ! A36 A(12,11,13) 114.7402 -DE/DX = 0.0 ! ! A37 A(1,14,9) 99.3355 -DE/DX = 0.0 ! ! A38 A(1,14,16) 101.6369 -DE/DX = 0.0 ! ! A39 A(9,14,15) 121.2446 -DE/DX = 0.0 ! ! A40 A(9,14,16) 120.0034 -DE/DX = 0.0 ! ! A41 A(15,14,16) 114.7419 -DE/DX = 0.0 ! ! A42 A(2,15,14) 78.1688 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0019 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 154.5135 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -102.3062 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) -76.1551 -DE/DX = 0.0 ! ! D5 D(3,1,2,13) -105.0705 -DE/DX = 0.0 ! ! D6 D(4,1,2,5) -154.5216 -DE/DX = 0.0 ! ! D7 D(4,1,2,6) -0.01 -DE/DX = 0.0 ! ! D8 D(4,1,2,11) 103.1703 -DE/DX = 0.0 ! ! D9 D(4,1,2,12) 129.3214 -DE/DX = 0.0 ! ! D10 D(4,1,2,13) 100.4061 -DE/DX = 0.0 ! ! D11 D(14,1,2,5) 102.2993 -DE/DX = 0.0 ! ! D12 D(14,1,2,6) -103.1892 -DE/DX = 0.0 ! ! D13 D(14,1,2,11) -0.0089 -DE/DX = 0.0 ! ! D14 D(14,1,2,12) 26.1423 -DE/DX = 0.0 ! ! D15 D(14,1,2,13) -2.7731 -DE/DX = 0.0 ! ! D16 D(2,1,14,9) 51.8386 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) 175.2916 -DE/DX = 0.0 ! ! D18 D(3,1,14,9) 174.0385 -DE/DX = 0.0 ! ! D19 D(3,1,14,16) -62.5085 -DE/DX = 0.0 ! ! D20 D(4,1,14,9) -70.675 -DE/DX = 0.0 ! ! D21 D(4,1,14,16) 52.778 -DE/DX = 0.0 ! ! D22 D(1,2,11,7) -51.823 -DE/DX = 0.0 ! ! D23 D(5,2,11,7) -174.0219 -DE/DX = 0.0 ! ! D24 D(6,2,11,7) 70.6909 -DE/DX = 0.0 ! ! D25 D(15,2,11,7) -75.5233 -DE/DX = 0.0 ! ! D26 D(5,2,15,14) -176.5403 -DE/DX = 0.0 ! ! D27 D(6,2,15,14) 41.7644 -DE/DX = 0.0 ! ! D28 D(11,2,15,14) 97.3581 -DE/DX = 0.0 ! ! D29 D(12,2,15,14) 125.4287 -DE/DX = 0.0 ! ! D30 D(13,2,15,14) 105.1926 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 0.0088 -DE/DX = 0.0 ! ! D32 D(8,7,9,14) 169.867 -DE/DX = 0.0 ! ! D33 D(11,7,9,10) -169.8542 -DE/DX = 0.0 ! ! D34 D(11,7,9,14) 0.004 -DE/DX = 0.0 ! ! D35 D(8,7,11,2) -109.9814 -DE/DX = 0.0 ! ! D36 D(8,7,11,12) 155.6534 -DE/DX = 0.0 ! ! D37 D(8,7,11,13) -0.6413 -DE/DX = 0.0 ! ! D38 D(9,7,11,2) 59.7563 -DE/DX = 0.0 ! ! D39 D(9,7,11,12) -34.6089 -DE/DX = 0.0 ! ! D40 D(9,7,11,13) 169.0964 -DE/DX = 0.0 ! ! D41 D(7,9,14,1) -59.7629 -DE/DX = 0.0 ! ! D42 D(7,9,14,15) 34.6182 -DE/DX = 0.0 ! ! D43 D(7,9,14,16) -169.0907 -DE/DX = 0.0 ! ! D44 D(10,9,14,1) 109.9707 -DE/DX = 0.0 ! ! D45 D(10,9,14,15) -155.6482 -DE/DX = 0.0 ! ! D46 D(10,9,14,16) 0.643 -DE/DX = 0.0 ! ! D47 D(9,14,15,2) -74.9692 -DE/DX = 0.0 ! ! 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B. White Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 13 15:08:00 2012.