Entering Link 1 = C:\G09W\l1.exe PID= 1028. 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 23-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Chair_ TS_Frozen_2.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ----------------- Chair TS Frozen 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44022 -0.00036 0.30483 H 1.80323 -0.00078 1.31775 C 1.07069 1.20792 -0.25339 H 1.35845 2.12875 0.21917 H 0.89608 1.27565 -1.30979 C 1.07016 -1.20809 -0.25404 H 0.8949 -1.27484 -1.3104 H 1.35767 -2.12941 0.21769 C -1.44054 0.00004 -0.30474 H -1.80421 -0.00023 -1.3174 C -1.07039 -1.20777 0.25393 H -1.35848 -2.12908 -0.21744 H -0.89464 -1.27448 1.31023 C -1.07014 1.20819 0.25332 H -0.89511 1.2757 1.3097 H -1.35786 2.12916 -0.219 The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7863 estimate D2E/DX2 ! ! R5 R(1,13) 2.8435 estimate D2E/DX2 ! ! R6 R(1,14) 2.7866 estimate D2E/DX2 ! ! R7 R(1,15) 2.8446 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7871 estimate D2E/DX2 ! ! R11 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.5124 estimate D2E/DX2 ! ! R13 R(3,16) 2.5976 estimate D2E/DX2 ! ! R14 R(4,14) 2.5974 estimate D2E/DX2 ! ! R15 R(5,9) 2.8455 estimate D2E/DX2 ! ! R16 R(5,14) 2.5127 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0743 estimate D2E/DX2 ! ! R19 R(6,9) 2.7867 estimate D2E/DX2 ! ! R20 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,12) 2.5977 estimate D2E/DX2 ! ! R22 R(6,13) 2.5123 estimate D2E/DX2 ! ! R23 R(7,9) 2.8445 estimate D2E/DX2 ! ! R24 R(7,11) 2.5128 estimate D2E/DX2 ! ! R25 R(8,11) 2.5973 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,14) 1.3814 estimate D2E/DX2 ! ! R29 R(11,12) 1.0742 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1002 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0951 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7246 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.79 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.7535 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.8244 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.981 estimate D2E/DX2 ! ! A8 A(3,1,11) 97.5052 estimate D2E/DX2 ! ! A9 A(3,1,13) 108.3706 estimate D2E/DX2 ! ! A10 A(6,1,14) 97.4915 estimate D2E/DX2 ! ! A11 A(6,1,15) 108.3735 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.382 estimate D2E/DX2 ! ! A13 A(11,1,15) 57.3921 estimate D2E/DX2 ! ! A14 A(13,1,14) 57.3951 estimate D2E/DX2 ! ! A15 A(13,1,15) 53.2733 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.0232 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7799 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.4955 estimate D2E/DX2 ! ! A19 A(1,3,16) 123.7083 estimate D2E/DX2 ! ! A20 A(4,3,5) 115.0002 estimate D2E/DX2 ! ! A21 A(4,3,9) 128.3851 estimate D2E/DX2 ! ! A22 A(4,3,15) 84.9968 estimate D2E/DX2 ! ! A23 A(4,3,16) 86.5957 estimate D2E/DX2 ! ! A24 A(5,3,15) 118.9178 estimate D2E/DX2 ! ! A25 A(5,3,16) 80.7059 estimate D2E/DX2 ! ! A26 A(9,3,15) 47.0126 estimate D2E/DX2 ! ! A27 A(9,3,16) 46.4941 estimate D2E/DX2 ! ! A28 A(15,3,16) 41.4694 estimate D2E/DX2 ! ! A29 A(1,6,7) 119.772 estimate D2E/DX2 ! ! A30 A(1,6,8) 120.0338 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.5116 estimate D2E/DX2 ! ! A32 A(1,6,12) 123.6958 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.0064 estimate D2E/DX2 ! ! A34 A(7,6,12) 80.7397 estimate D2E/DX2 ! ! A35 A(7,6,13) 118.9239 estimate D2E/DX2 ! ! A36 A(8,6,9) 128.384 estimate D2E/DX2 ! ! A37 A(8,6,12) 86.5581 estimate D2E/DX2 ! ! A38 A(8,6,13) 85.0221 estimate D2E/DX2 ! ! A39 A(9,6,12) 46.4989 estimate D2E/DX2 ! ! A40 A(9,6,13) 47.014 estimate D2E/DX2 ! ! A41 A(12,6,13) 41.4686 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.3744 estimate D2E/DX2 ! ! A43 A(3,9,7) 57.3826 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7827 estimate D2E/DX2 ! ! A45 A(3,9,11) 97.4729 estimate D2E/DX2 ! ! A46 A(5,9,6) 57.381 estimate D2E/DX2 ! ! A47 A(5,9,7) 53.2618 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.8607 estimate D2E/DX2 ! ! A49 A(5,9,11) 108.3483 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.7552 estimate D2E/DX2 ! ! A51 A(6,9,14) 97.483 estimate D2E/DX2 ! ! A52 A(7,9,10) 86.8269 estimate D2E/DX2 ! ! A53 A(7,9,14) 108.3406 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.0998 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.1026 estimate D2E/DX2 ! ! A56 A(11,9,14) 121.9721 estimate D2E/DX2 ! ! A57 A(1,11,7) 47.0163 estimate D2E/DX2 ! ! A58 A(1,11,8) 46.504 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5265 estimate D2E/DX2 ! ! A60 A(1,11,12) 128.4114 estimate D2E/DX2 ! ! A61 A(7,11,8) 41.4699 estimate D2E/DX2 ! ! A62 A(7,11,12) 85.0484 estimate D2E/DX2 ! ! A63 A(7,11,13) 118.8906 estimate D2E/DX2 ! ! A64 A(8,11,9) 123.7205 estimate D2E/DX2 ! ! A65 A(8,11,12) 86.5751 estimate D2E/DX2 ! ! A66 A(8,11,13) 80.708 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.0392 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.7666 estimate D2E/DX2 ! ! A69 A(12,11,13) 114.9996 estimate D2E/DX2 ! ! A70 A(1,14,4) 46.4998 estimate D2E/DX2 ! ! A71 A(1,14,5) 47.0166 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.5138 estimate D2E/DX2 ! ! A73 A(1,14,16) 128.4052 estimate D2E/DX2 ! ! A74 A(4,14,5) 41.4677 estimate D2E/DX2 ! ! A75 A(4,14,9) 123.7353 estimate D2E/DX2 ! ! A76 A(4,14,15) 80.6837 estimate D2E/DX2 ! ! A77 A(4,14,16) 86.6064 estimate D2E/DX2 ! ! A78 A(5,14,15) 118.8911 estimate D2E/DX2 ! ! A79 A(5,14,16) 85.0123 estimate D2E/DX2 ! ! A80 A(9,14,15) 119.7707 estimate D2E/DX2 ! ! A81 A(9,14,16) 120.0231 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0017 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.386 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6482 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.9479 estimate D2E/DX2 ! ! D4 D(2,1,3,16) -93.2567 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 178.7086 estimate D2E/DX2 ! ! D6 D(6,1,3,5) -28.0292 estimate D2E/DX2 ! ! D7 D(6,1,3,9) 48.3747 estimate D2E/DX2 ! ! D8 D(6,1,3,16) 71.0659 estimate D2E/DX2 ! ! D9 D(11,1,3,4) 130.3245 estimate D2E/DX2 ! ! D10 D(11,1,3,5) -76.4133 estimate D2E/DX2 ! ! D11 D(11,1,3,9) -0.0094 estimate D2E/DX2 ! ! D12 D(11,1,3,16) 22.6818 estimate D2E/DX2 ! ! D13 D(13,1,3,4) 110.7262 estimate D2E/DX2 ! ! D14 D(13,1,3,5) -96.0116 estimate D2E/DX2 ! ! D15 D(13,1,3,9) -19.6077 estimate D2E/DX2 ! ! D16 D(13,1,3,16) 3.0835 estimate D2E/DX2 ! ! D17 D(2,1,6,7) -167.6897 estimate D2E/DX2 ! ! D18 D(2,1,6,8) -14.4041 estimate D2E/DX2 ! ! D19 D(2,1,6,9) 115.9423 estimate D2E/DX2 ! ! D20 D(2,1,6,12) 93.1831 estimate D2E/DX2 ! ! D21 D(3,1,6,7) 27.987 estimate D2E/DX2 ! ! D22 D(3,1,6,8) -178.7275 estimate D2E/DX2 ! ! D23 D(3,1,6,9) -48.3811 estimate D2E/DX2 ! ! D24 D(3,1,6,12) -71.1403 estimate D2E/DX2 ! ! D25 D(14,1,6,7) 76.3481 estimate D2E/DX2 ! ! D26 D(14,1,6,8) -130.3664 estimate D2E/DX2 ! ! D27 D(14,1,6,9) -0.0199 estimate D2E/DX2 ! ! D28 D(14,1,6,12) -22.7792 estimate D2E/DX2 ! ! D29 D(15,1,6,7) 95.9292 estimate D2E/DX2 ! ! D30 D(15,1,6,8) -110.7853 estimate D2E/DX2 ! ! D31 D(15,1,6,9) 19.5612 estimate D2E/DX2 ! ! D32 D(15,1,6,12) -3.1981 estimate D2E/DX2 ! ! D33 D(2,1,11,7) -141.3449 estimate D2E/DX2 ! ! D34 D(2,1,11,8) -83.1931 estimate D2E/DX2 ! ! D35 D(2,1,11,9) 123.132 estimate D2E/DX2 ! ! D36 D(2,1,11,12) -114.1627 estimate D2E/DX2 ! ! D37 D(3,1,11,7) 95.5422 estimate D2E/DX2 ! ! D38 D(3,1,11,8) 153.694 estimate D2E/DX2 ! ! D39 D(3,1,11,9) 0.019 estimate D2E/DX2 ! ! D40 D(3,1,11,12) 122.7243 estimate D2E/DX2 ! ! D41 D(14,1,11,7) 119.2328 estimate D2E/DX2 ! ! D42 D(14,1,11,8) 177.3846 estimate D2E/DX2 ! ! D43 D(14,1,11,9) 23.7097 estimate D2E/DX2 ! ! D44 D(14,1,11,12) 146.4149 estimate D2E/DX2 ! ! D45 D(15,1,11,7) 145.2903 estimate D2E/DX2 ! ! D46 D(15,1,11,8) -156.5579 estimate D2E/DX2 ! ! D47 D(15,1,11,9) 49.7671 estimate D2E/DX2 ! ! D48 D(15,1,11,12) 172.4724 estimate D2E/DX2 ! ! D49 D(2,1,14,4) 83.1752 estimate D2E/DX2 ! ! D50 D(2,1,14,5) 141.3256 estimate D2E/DX2 ! ! D51 D(2,1,14,9) -123.0713 estimate D2E/DX2 ! ! D52 D(2,1,14,16) 114.2578 estimate D2E/DX2 ! ! D53 D(6,1,14,4) -153.7134 estimate D2E/DX2 ! ! D54 D(6,1,14,5) -95.563 estimate D2E/DX2 ! ! D55 D(6,1,14,9) 0.0402 estimate D2E/DX2 ! ! D56 D(6,1,14,16) -122.6308 estimate D2E/DX2 ! ! D57 D(11,1,14,4) -177.4618 estimate D2E/DX2 ! ! D58 D(11,1,14,5) -119.3113 estimate D2E/DX2 ! ! D59 D(11,1,14,9) -23.7082 estimate D2E/DX2 ! ! D60 D(11,1,14,16) -146.3792 estimate D2E/DX2 ! ! D61 D(13,1,14,4) 156.4745 estimate D2E/DX2 ! ! D62 D(13,1,14,5) -145.3751 estimate D2E/DX2 ! ! D63 D(13,1,14,9) -49.7719 estimate D2E/DX2 ! ! D64 D(13,1,14,16) -172.4429 estimate D2E/DX2 ! ! D65 D(1,3,9,6) -23.7204 estimate D2E/DX2 ! ! D66 D(1,3,9,7) -49.7814 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.0996 estimate D2E/DX2 ! ! D68 D(1,3,9,11) 0.019 estimate D2E/DX2 ! ! D69 D(4,3,9,6) -146.3688 estimate D2E/DX2 ! ! D70 D(4,3,9,7) -172.4297 estimate D2E/DX2 ! ! D71 D(4,3,9,10) 114.252 estimate D2E/DX2 ! ! D72 D(4,3,9,11) -122.6293 estimate D2E/DX2 ! ! D73 D(15,3,9,6) -119.3022 estimate D2E/DX2 ! ! D74 D(15,3,9,7) -145.3632 estimate D2E/DX2 ! ! D75 D(15,3,9,10) 141.3186 estimate D2E/DX2 ! ! D76 D(15,3,9,11) -95.5628 estimate D2E/DX2 ! ! D77 D(16,3,9,6) -177.4604 estimate D2E/DX2 ! ! D78 D(16,3,9,7) 156.4786 estimate D2E/DX2 ! ! D79 D(16,3,9,10) 83.1604 estimate D2E/DX2 ! ! D80 D(16,3,9,11) -153.7209 estimate D2E/DX2 ! ! D81 D(14,3,15,1) 115.6056 estimate D2E/DX2 ! ! D82 D(3,5,9,14) 54.2831 estimate D2E/DX2 ! ! D83 D(1,6,9,3) 23.7211 estimate D2E/DX2 ! ! D84 D(1,6,9,5) 49.774 estimate D2E/DX2 ! ! D85 D(1,6,9,10) 123.1565 estimate D2E/DX2 ! ! D86 D(1,6,9,14) 0.0402 estimate D2E/DX2 ! ! D87 D(8,6,9,3) 146.3968 estimate D2E/DX2 ! ! D88 D(8,6,9,5) 172.4498 estimate D2E/DX2 ! ! D89 D(8,6,9,10) -114.1677 estimate D2E/DX2 ! ! D90 D(8,6,9,14) 122.7159 estimate D2E/DX2 ! ! D91 D(12,6,9,3) 177.3789 estimate D2E/DX2 ! ! D92 D(12,6,9,5) -156.5682 estimate D2E/DX2 ! ! D93 D(12,6,9,10) -83.1856 estimate D2E/DX2 ! ! D94 D(12,6,9,14) 153.698 estimate D2E/DX2 ! ! D95 D(13,6,9,3) 119.2251 estimate D2E/DX2 ! ! D96 D(13,6,9,5) 145.2781 estimate D2E/DX2 ! ! D97 D(13,6,9,10) -141.3394 estimate D2E/DX2 ! ! D98 D(13,6,9,14) 95.5443 estimate D2E/DX2 ! ! D99 D(11,6,13,1) -115.6771 estimate D2E/DX2 ! ! D100 D(6,7,9,11) -54.2243 estimate D2E/DX2 ! ! D101 D(3,9,11,1) -0.0094 estimate D2E/DX2 ! ! D102 D(3,9,11,8) -22.7631 estimate D2E/DX2 ! ! D103 D(3,9,11,12) -130.4 estimate D2E/DX2 ! ! D104 D(3,9,11,13) 76.3331 estimate D2E/DX2 ! ! D105 D(5,9,11,1) 19.5656 estimate D2E/DX2 ! ! D106 D(5,9,11,8) -3.1881 estimate D2E/DX2 ! ! D107 D(5,9,11,12) -110.825 estimate D2E/DX2 ! ! D108 D(5,9,11,13) 95.9081 estimate D2E/DX2 ! ! D109 D(10,9,11,1) 115.9776 estimate D2E/DX2 ! ! D110 D(10,9,11,8) 93.224 estimate D2E/DX2 ! ! D111 D(10,9,11,12) -14.4129 estimate D2E/DX2 ! ! D112 D(10,9,11,13) -167.6798 estimate D2E/DX2 ! ! D113 D(14,9,11,1) -48.3388 estimate D2E/DX2 ! ! D114 D(14,9,11,8) -71.0924 estimate D2E/DX2 ! ! D115 D(14,9,11,12) -178.7293 estimate D2E/DX2 ! ! D116 D(14,9,11,13) 28.0038 estimate D2E/DX2 ! ! D117 D(6,9,14,1) -0.0199 estimate D2E/DX2 ! ! D118 D(6,9,14,4) 22.6696 estimate D2E/DX2 ! ! D119 D(6,9,14,15) -76.4063 estimate D2E/DX2 ! ! D120 D(6,9,14,16) 130.3499 estimate D2E/DX2 ! ! D121 D(7,9,14,1) -19.6135 estimate D2E/DX2 ! ! D122 D(7,9,14,4) 3.0759 estimate D2E/DX2 ! ! D123 D(7,9,14,15) -96.0 estimate D2E/DX2 ! ! D124 D(7,9,14,16) 110.7563 estimate D2E/DX2 ! ! D125 D(10,9,14,1) -115.9817 estimate D2E/DX2 ! ! D126 D(10,9,14,4) -93.2922 estimate D2E/DX2 ! ! D127 D(10,9,14,15) 167.6319 estimate D2E/DX2 ! ! D128 D(10,9,14,16) 14.3881 estimate D2E/DX2 ! ! D129 D(11,9,14,1) 48.3342 estimate D2E/DX2 ! ! D130 D(11,9,14,4) 71.0237 estimate D2E/DX2 ! ! D131 D(11,9,14,15) -28.0522 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 178.704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 1.440219 -0.000361 0.304832 2 1 0 1.803232 -0.000776 1.317748 3 6 0 1.070686 1.207921 -0.253393 4 1 0 1.358448 2.128749 0.219168 5 1 0 0.896082 1.275649 -1.309785 6 6 0 1.070162 -1.208085 -0.254037 7 1 0 0.894896 -1.274842 -1.310399 8 1 0 1.357672 -2.129405 0.217694 9 6 0 -1.440540 0.000037 -0.304738 10 1 0 -1.804210 -0.000231 -1.317404 11 6 0 -1.070392 -1.207773 0.253929 12 1 0 -1.358483 -2.129082 -0.217441 13 1 0 -0.894636 -1.274483 1.310229 14 6 0 -1.070140 1.208188 0.253321 15 1 0 -0.895111 1.275695 1.309697 16 1 0 -1.357863 2.129156 -0.218998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381345 2.113304 0.000000 4 H 2.132400 2.437127 1.074265 0.000000 5 H 2.128679 3.058776 1.072865 1.810872 0.000000 6 C 1.381259 2.113172 2.416006 3.382527 2.704412 7 H 2.128532 3.058672 2.704121 3.760170 2.550491 8 H 2.132426 2.437151 3.382607 4.258154 3.760406 9 C 2.944545 3.626915 2.787090 3.555309 2.845542 10 H 3.627392 4.467400 3.294962 4.110476 2.986554 11 C 2.786324 3.293367 3.267593 4.127087 3.532648 12 H 3.554850 4.108885 4.127679 5.069661 4.227111 13 H 2.843546 2.983434 3.531250 4.224782 4.071157 14 C 2.786601 3.294065 2.199975 2.597428 2.512744 15 H 2.844616 2.985046 2.512409 2.644897 3.173336 16 H 3.555067 4.109832 2.597635 2.751424 2.645479 6 7 8 9 10 6 C 0.000000 7 H 1.072881 0.000000 8 H 1.074255 1.810941 0.000000 9 C 2.786710 2.844456 3.554919 0.000000 10 H 3.294188 2.984938 4.109429 1.075988 0.000000 11 C 2.200000 2.512763 2.597348 1.381276 2.113228 12 H 2.597670 2.646129 2.750790 2.132487 2.437334 13 H 2.512323 3.173344 2.645263 2.128504 3.058676 14 C 3.267519 3.531575 4.127357 1.381396 2.113366 15 H 3.532241 4.071150 4.226371 2.128660 3.058776 16 H 4.127192 4.225314 5.069534 2.132448 2.437214 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.072898 1.810875 0.000000 14 C 2.415961 3.382622 2.703981 0.000000 15 H 2.704252 3.760235 2.550178 1.072903 0.000000 16 H 3.382513 4.258238 3.760036 1.074268 1.810923 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 1.440219 -0.000361 0.304832 2 1 0 1.803232 -0.000776 1.317748 3 6 0 1.070686 1.207921 -0.253393 4 1 0 1.358448 2.128749 0.219168 5 1 0 0.896082 1.275649 -1.309785 6 6 0 1.070162 -1.208085 -0.254037 7 1 0 0.894896 -1.274842 -1.310398 8 1 0 1.357672 -2.129405 0.217694 9 6 0 -1.440540 0.000037 -0.304738 10 1 0 -1.804210 -0.000231 -1.317404 11 6 0 -1.070392 -1.207772 0.253929 12 1 0 -1.358483 -2.129081 -0.217441 13 1 0 -0.894636 -1.274483 1.310229 14 6 0 -1.070140 1.208188 0.253321 15 1 0 -0.895111 1.275695 1.309697 16 1 0 -1.357863 2.129156 -0.218998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617419 3.6638909 2.3300682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7210512961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185785 A.U. after 11 cycles Convg = 0.3560D-08 -V/T = 2.0022 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08956 -1.03945 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65312 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51244 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31971 0.32724 0.32985 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53951 0.53997 Alpha virt. eigenvalues -- 0.58235 0.58632 0.87531 0.88084 0.88580 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99650 1.06222 1.07156 Alpha virt. eigenvalues -- 1.07219 1.08351 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30331 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34742 1.38112 1.40394 1.41092 1.43297 Alpha virt. eigenvalues -- 1.46201 1.51041 1.60785 1.64801 1.65630 Alpha virt. eigenvalues -- 1.75804 1.86359 1.97257 2.23371 2.26210 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272792 0.405898 0.441266 -0.046131 -0.051636 0.441319 2 H 0.405898 0.464222 -0.040896 -0.002141 0.002194 -0.040917 3 C 0.441266 -0.040896 5.304065 0.389706 0.397100 -0.105997 4 H -0.046131 -0.002141 0.389706 0.470992 -0.023622 0.003066 5 H -0.051636 0.002194 0.397100 -0.023622 0.469650 0.000587 6 C 0.441319 -0.040917 -0.105997 0.003066 0.000587 5.304205 7 H -0.051660 0.002195 0.000589 -0.000016 0.001811 0.397108 8 H -0.046119 -0.002139 0.003064 -0.000058 -0.000016 0.389712 9 C -0.038466 0.000026 -0.036250 0.000512 -0.003732 -0.036286 10 H 0.000025 0.000003 0.000134 -0.000007 0.000264 0.000130 11 C -0.036323 0.000130 -0.016853 0.000124 0.000322 0.096331 12 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006573 13 H -0.003755 0.000267 0.000323 -0.000005 0.000002 -0.011872 14 C -0.036303 0.000134 0.096458 -0.006581 -0.011842 -0.016858 15 H -0.003747 0.000265 -0.011866 -0.000246 0.000523 0.000322 16 H 0.000513 -0.000007 -0.006575 -0.000047 -0.000246 0.000124 7 8 9 10 11 12 1 C -0.051660 -0.046119 -0.038466 0.000025 -0.036323 0.000512 2 H 0.002195 -0.002139 0.000026 0.000003 0.000130 -0.000007 3 C 0.000589 0.003064 -0.036250 0.000134 -0.016853 0.000124 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 0.000000 5 H 0.001811 -0.000016 -0.003732 0.000264 0.000322 -0.000005 6 C 0.397108 0.389712 -0.036286 0.000130 0.096331 -0.006573 7 H 0.469657 -0.023610 -0.003741 0.000266 -0.011845 -0.000245 8 H -0.023610 0.470933 0.000512 -0.000007 -0.006582 -0.000047 9 C -0.003741 0.000512 5.272729 0.405895 0.441322 -0.046100 10 H 0.000266 -0.000007 0.405895 0.464217 -0.040911 -0.002139 11 C -0.011845 -0.006582 0.441322 -0.040911 5.304195 0.389710 12 H -0.000245 -0.000047 -0.046100 -0.002139 0.389710 0.470929 13 H 0.000524 -0.000246 -0.051670 0.002196 0.397110 -0.023620 14 C 0.000323 0.000124 0.441270 -0.040889 -0.106012 0.003064 15 H 0.000002 -0.000005 -0.051651 0.002194 0.000588 -0.000016 16 H -0.000005 0.000000 -0.046121 -0.002141 0.003066 -0.000058 13 14 15 16 1 C -0.003755 -0.036303 -0.003747 0.000513 2 H 0.000267 0.000134 0.000265 -0.000007 3 C 0.000323 0.096458 -0.011866 -0.006575 4 H -0.000005 -0.006581 -0.000246 -0.000047 5 H 0.000002 -0.011842 0.000523 -0.000246 6 C -0.011872 -0.016858 0.000322 0.000124 7 H 0.000524 0.000323 0.000002 -0.000005 8 H -0.000246 0.000124 -0.000005 0.000000 9 C -0.051670 0.441270 -0.051651 -0.046121 10 H 0.002196 -0.040889 0.002194 -0.002141 11 C 0.397110 -0.106012 0.000588 0.003066 12 H -0.023620 0.003064 -0.000016 -0.000058 13 H 0.469722 0.000589 0.001812 -0.000016 14 C 0.000589 5.304091 0.397103 0.389703 15 H 0.001812 0.397103 0.469709 -0.023622 16 H -0.000016 0.389703 -0.023622 0.470991 Mulliken atomic charges: 1 1 C -0.248187 2 H 0.210772 3 C -0.414392 4 H 0.214456 5 H 0.218649 6 C -0.414399 7 H 0.218648 8 H 0.214485 9 C -0.248247 10 H 0.210771 11 C -0.414370 12 H 0.214472 13 H 0.218639 14 C -0.414374 15 H 0.218635 16 H 0.214441 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037414 3 C 0.018713 6 C 0.018734 9 C -0.037476 11 C 0.018741 14 C 0.018703 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0005 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6218 ZZ= -36.6086 XY= 0.0016 XZ= 1.9066 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2405 YY= 3.1137 ZZ= 2.1269 XY= 0.0016 XZ= 1.9066 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0042 YYY= -0.0063 ZZZ= -0.0003 XYY= 0.0001 XXY= -0.0015 XXZ= -0.0056 XZZ= 0.0032 YZZ= 0.0029 YYZ= 0.0002 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9050 YYYY= -307.7734 ZZZZ= -87.0843 XXXY= 0.0118 XXXZ= 13.5744 YYYX= 0.0051 YYYZ= -0.0039 ZZZX= 2.5960 ZZZY= -0.0007 XXYY= -116.4155 XXZZ= -78.7496 YYZZ= -68.7574 XXYZ= -0.0011 YYXZ= 4.1316 ZZXY= 0.0000 N-N= 2.277210512961D+02 E-N=-9.937149587933D+02 KE= 2.311159437031D+02 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 0.000018317 0.000011169 -0.000013049 2 1 -0.000000916 0.000009161 -0.000006344 3 6 -0.011009185 -0.000008118 0.002670701 4 1 0.000000417 0.000002449 -0.000015583 5 1 -0.000013451 -0.000015996 -0.000029737 6 6 -0.010974519 0.000005231 0.002627026 7 1 -0.000003953 -0.000005467 -0.000017210 8 1 0.000001447 -0.000002429 -0.000009676 9 6 0.000056101 0.000038639 0.000006907 10 1 0.000004065 0.000006546 -0.000001573 11 6 0.010948644 0.000004977 -0.002585967 12 1 0.000004945 -0.000007294 -0.000009755 13 1 -0.000007502 -0.000006013 0.000007246 14 6 0.010967077 -0.000032382 -0.002640485 15 1 0.000003530 -0.000003280 -0.000000195 16 1 0.000004982 0.000002807 0.000017695 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009185 RMS 0.003257985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002325482 RMS 0.000461718 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440155 -0.000400 0.304861 2 1 0 1.803174 -0.000809 1.317774 3 6 0 1.070413 1.207959 -0.253369 4 1 0 1.358329 2.128879 0.219235 5 1 0 0.895949 1.275733 -1.309861 6 6 0 1.070161 -1.208148 -0.254039 7 1 0 0.894906 -1.274900 -1.310415 8 1 0 1.357691 -2.129465 0.217684 9 6 0 -1.440474 0.000000 -0.304766 10 1 0 -1.804150 -0.000263 -1.317431 11 6 0 -1.070390 -1.207836 0.253932 12 1 0 -1.358501 -2.129142 -0.217429 13 1 0 -0.894646 -1.274538 1.310247 14 6 0 -1.069867 1.208234 0.253294 15 1 0 -0.894985 1.275764 1.309773 16 1 0 -1.357743 2.129292 -0.219067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381470 2.113421 0.000000 4 H 2.132570 2.437262 1.074404 0.000000 5 H 2.128850 3.058935 1.072943 1.811019 0.000000 6 C 1.381275 2.113190 2.416107 3.382718 2.704584 7 H 2.128559 3.058699 2.704207 3.760360 2.550633 8 H 2.132445 2.437177 3.382723 4.258344 3.760582 9 C 2.944431 3.626829 2.786819 3.555279 2.845450 10 H 3.627305 4.467336 3.294714 4.110458 2.986429 11 C 2.786276 3.293333 3.267484 4.127172 3.532712 12 H 3.554828 4.108873 4.127609 5.069771 4.227189 13 H 2.843506 2.983400 3.531167 4.224861 4.071250 14 C 2.786335 3.293822 2.199432 2.597091 2.512457 15 H 2.844524 2.984922 2.512130 2.644712 3.173314 16 H 3.555041 4.109818 2.597300 2.751210 2.645282 6 7 8 9 10 6 C 0.000000 7 H 1.072893 0.000000 8 H 1.074254 1.810949 0.000000 9 C 2.786662 2.844416 3.554898 0.000000 10 H 3.294154 2.984904 4.109418 1.075988 0.000000 11 C 2.199999 2.512782 2.597363 1.381294 2.113248 12 H 2.597685 2.646166 2.750822 2.132508 2.437361 13 H 2.512342 3.173384 2.645301 2.128530 3.058703 14 C 3.267416 3.531498 4.127292 1.381525 2.113484 15 H 3.532297 4.071238 4.226439 2.128818 3.058926 16 H 4.127280 4.225398 5.069649 2.132621 2.437352 11 12 13 14 15 11 C 0.000000 12 H 1.074241 0.000000 13 H 1.072910 1.810885 0.000000 14 C 2.416070 3.382745 2.704072 0.000000 15 H 2.704410 3.760395 2.550302 1.072982 0.000000 16 H 3.382709 4.258434 3.760229 1.074405 1.811079 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 1.440155 -0.000377 0.304861 2 1 0 1.803174 -0.000784 1.317774 3 6 0 1.070405 1.207979 -0.253369 4 1 0 1.358315 2.128901 0.219235 5 1 0 0.895940 1.275752 -1.309861 6 6 0 1.070168 -1.208128 -0.254039 7 1 0 0.894915 -1.274882 -1.310415 8 1 0 1.357704 -2.129443 0.217684 9 6 0 -1.440475 0.000003 -0.304766 10 1 0 -1.804150 -0.000262 -1.317431 11 6 0 -1.070383 -1.207830 0.253933 12 1 0 -1.358487 -2.129138 -0.217429 13 1 0 -0.894638 -1.274531 1.310247 14 6 0 -1.069875 1.208240 0.253295 15 1 0 -0.894993 1.275771 1.309773 16 1 0 -1.357757 2.129296 -0.219067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613590 3.6644000 2.3301932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7202196831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615197384 A.U. after 8 cycles Convg = 0.4288D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000670 -0.000021793 -0.000066569 2 1 -0.000002620 0.000012993 -0.000008304 3 6 -0.011028567 0.000041474 0.002694108 4 1 -0.000024748 -0.000084524 -0.000062265 5 1 0.000006284 -0.000023617 0.000025370 6 6 -0.010893404 0.000078673 0.002634975 7 1 -0.000012273 -0.000004303 -0.000004645 8 1 -0.000001961 -0.000002564 -0.000005607 9 6 0.000075212 0.000007575 0.000059629 10 1 0.000005790 0.000009963 0.000000144 11 6 0.010867427 0.000081328 -0.002593897 12 1 0.000008184 -0.000007511 -0.000013937 13 1 0.000000821 -0.000005169 -0.000005351 14 6 0.010986601 0.000008017 -0.002661981 15 1 -0.000015760 -0.000007929 -0.000055907 16 1 0.000029684 -0.000082612 0.000064237 ------------------------------------------------------------------- Cartesian Forces: Max 0.011028567 RMS 0.003250563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002314001 RMS 0.000458527 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440155 -0.000322 0.304861 2 1 0 1.803174 -0.000743 1.317774 3 6 0 1.070685 1.207984 -0.253395 4 1 0 1.358466 2.128808 0.219158 5 1 0 0.896092 1.275708 -1.309802 6 6 0 1.069889 -1.208123 -0.254013 7 1 0 0.894763 -1.274925 -1.310474 8 1 0 1.357554 -2.129536 0.217761 9 6 0 -1.440474 0.000075 -0.304766 10 1 0 -1.804150 -0.000199 -1.317431 11 6 0 -1.070119 -1.207818 0.253902 12 1 0 -1.358363 -2.129217 -0.217510 13 1 0 -0.894509 -1.274551 1.310305 14 6 0 -1.070138 1.208252 0.253324 15 1 0 -0.895121 1.275751 1.309715 16 1 0 -1.357881 2.129216 -0.218986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381361 2.113322 0.000000 4 H 2.132419 2.437152 1.074264 0.000000 5 H 2.128706 3.058803 1.072877 1.810881 0.000000 6 C 1.381384 2.113289 2.416107 3.382644 2.704498 7 H 2.128703 3.058830 2.704293 3.760346 2.550633 8 H 2.132595 2.437286 3.382797 4.258344 3.760595 9 C 2.944431 3.626829 2.787042 3.555288 2.845502 10 H 3.627305 4.467336 3.294928 4.110465 2.986520 11 C 2.786058 3.293124 3.267489 4.127022 3.532571 12 H 3.554824 4.108871 4.127768 5.069775 4.227195 13 H 2.843455 2.983310 3.531306 4.224850 4.071244 14 C 2.786553 3.294031 2.199974 2.597443 2.512762 15 H 2.844575 2.985012 2.512429 2.644935 3.173376 16 H 3.555046 4.109821 2.597650 2.751457 2.645515 6 7 8 9 10 6 C 0.000000 7 H 1.072959 0.000000 8 H 1.074394 1.811087 0.000000 9 C 2.786439 2.844365 3.554889 0.000000 10 H 3.293939 2.984813 4.109411 1.075988 0.000000 11 C 2.199457 2.512477 2.597011 1.381405 2.113346 12 H 2.597336 2.645933 2.750575 2.132661 2.437472 13 H 2.512044 3.173323 2.645078 2.128662 3.058826 14 C 3.267411 3.531638 4.127442 1.381414 2.113386 15 H 3.532158 4.071244 4.226451 2.128687 3.058803 16 H 4.127121 4.225391 5.069645 2.132469 2.437241 11 12 13 14 15 11 C 0.000000 12 H 1.074379 0.000000 13 H 1.072976 1.811031 0.000000 14 C 2.416070 3.382818 2.704138 0.000000 15 H 2.704344 3.760428 2.550302 1.072916 0.000000 16 H 3.382636 4.258434 3.760196 1.074267 1.810932 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 1.440155 -0.000345 0.304861 2 1 0 1.803174 -0.000768 1.317774 3 6 0 1.070693 1.207963 -0.253394 4 1 0 1.358481 2.128786 0.219158 5 1 0 0.896101 1.275688 -1.309802 6 6 0 1.069880 -1.208144 -0.254013 7 1 0 0.894754 -1.274945 -1.310474 8 1 0 1.357539 -2.129558 0.217761 9 6 0 -1.440475 0.000072 -0.304766 10 1 0 -1.804150 -0.000199 -1.317431 11 6 0 -1.070128 -1.207823 0.253902 12 1 0 -1.358378 -2.129221 -0.217510 13 1 0 -0.894518 -1.274558 1.310305 14 6 0 -1.070130 1.208246 0.253325 15 1 0 -0.895113 1.275744 1.309715 16 1 0 -1.357866 2.129213 -0.218986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613593 3.6643999 2.3301931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7202224622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615197359 A.U. after 7 cycles Convg = 0.9924D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000652 0.000044135 -0.000066547 2 1 -0.000002638 0.000005344 -0.000008298 3 6 -0.010928161 -0.000081573 0.002678623 4 1 -0.000002974 0.000002597 -0.000011512 5 1 -0.000021778 -0.000017174 -0.000017163 6 6 -0.010993837 -0.000044316 0.002650417 7 1 0.000015777 0.000002090 0.000037863 8 1 -0.000023684 0.000084546 -0.000056272 9 6 0.000075197 0.000069713 0.000059619 10 1 0.000005810 0.000003138 0.000000136 11 6 0.010968084 -0.000035417 -0.002607486 12 1 0.000029684 0.000078137 0.000036707 13 1 -0.000026793 -0.000001412 -0.000048409 14 6 0.010885895 -0.000108690 -0.002648387 15 1 0.000011859 -0.000004144 -0.000012805 16 1 0.000008209 0.000003028 0.000013513 ------------------------------------------------------------------- Cartesian Forces: Max 0.010993837 RMS 0.003250549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002309069 RMS 0.000458523 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 -- first step. ITU= 0 Eigenvalues --- -0.02327 0.00453 0.01791 0.01863 0.02071 Eigenvalues --- 0.02534 0.03354 0.03812 0.03855 0.03920 Eigenvalues --- 0.04143 0.04219 0.04425 0.04914 0.04927 Eigenvalues --- 0.05011 0.05097 0.05631 0.05876 0.06217 Eigenvalues --- 0.06547 0.06582 0.06711 0.09484 0.09884 Eigenvalues --- 0.10293 0.10374 0.12327 0.25378 0.25541 Eigenvalues --- 0.25728 0.26712 0.27796 0.28260 0.28828 Eigenvalues --- 0.28830 0.32188 0.32756 0.33116 0.33524 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R21 1 0.31175 -0.31175 0.23756 -0.23755 0.23676 R13 R24 R16 R22 R12 1 -0.23672 0.16370 -0.16362 0.16083 -0.16074 RFO step: Lambda0=2.158839328D-09 Lambda=-4.99542022D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853424 RMS(Int)= 0.00010910 Iteration 2 RMS(Cart)= 0.00007564 RMS(Int)= 0.00007477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00131 -0.00131 2.03204 R2 2.61036 0.00059 0.00000 0.00284 0.00272 2.61308 R3 2.61020 0.00061 0.00000 0.00294 0.00281 2.61301 R4 5.26539 -0.00134 0.00000 -0.07026 -0.07021 5.19518 R5 5.37352 -0.00056 0.00000 -0.03431 -0.03431 5.33921 R6 5.26591 -0.00134 0.00000 -0.07024 -0.07020 5.19572 R7 5.37554 -0.00057 0.00000 -0.03447 -0.03447 5.34108 R8 2.03007 0.00059 0.00000 0.00068 0.00064 2.03070 R9 2.02742 0.00041 0.00000 0.00087 0.00088 2.02830 R10 5.26684 -0.00138 0.00000 -0.07079 -0.07075 5.19609 R11 4.15735 -0.00233 0.00000 -0.10189 -0.10190 4.05545 R12 4.74777 -0.00111 0.00000 -0.05868 -0.05868 4.68909 R13 4.90882 -0.00137 0.00000 -0.07369 -0.07365 4.83516 R14 4.90843 -0.00138 0.00000 -0.07378 -0.07375 4.83468 R15 5.37729 -0.00058 0.00000 -0.03547 -0.03547 5.34183 R16 4.74840 -0.00114 0.00000 -0.05979 -0.05980 4.68859 R17 2.02745 0.00040 0.00000 0.00085 0.00086 2.02831 R18 2.03005 0.00059 0.00000 0.00068 0.00064 2.03069 R19 5.26612 -0.00137 0.00000 -0.07077 -0.07072 5.19540 R20 4.15740 -0.00232 0.00000 -0.10195 -0.10196 4.05544 R21 4.90889 -0.00136 0.00000 -0.07375 -0.07371 4.83517 R22 4.74760 -0.00111 0.00000 -0.05857 -0.05857 4.68903 R23 5.37524 -0.00056 0.00000 -0.03528 -0.03527 5.33997 R24 4.74843 -0.00114 0.00000 -0.05971 -0.05972 4.68871 R25 4.90828 -0.00137 0.00000 -0.07382 -0.07379 4.83448 R26 2.03332 0.00000 0.00000 -0.00118 -0.00118 2.03214 R27 2.61023 0.00063 0.00000 0.00295 0.00283 2.61306 R28 2.61046 0.00060 0.00000 0.00283 0.00271 2.61317 R29 2.03002 0.00058 0.00000 0.00065 0.00060 2.03063 R30 2.02748 0.00039 0.00000 0.00087 0.00089 2.02837 R31 2.02749 0.00039 0.00000 0.00087 0.00089 2.02838 R32 2.03007 0.00057 0.00000 0.00063 0.00058 2.03065 A1 2.06124 0.00003 0.00000 -0.00002 -0.00004 2.06120 A2 2.06115 0.00003 0.00000 0.00000 -0.00001 2.06113 A3 1.89760 0.00006 0.00000 0.00127 0.00126 1.89886 A4 1.51477 -0.00008 0.00000 -0.00230 -0.00228 1.51249 A5 1.89811 0.00006 0.00000 0.00126 0.00126 1.89936 A6 1.51537 -0.00008 0.00000 -0.00230 -0.00228 1.51309 A7 2.12897 -0.00015 0.00000 -0.00485 -0.00501 2.12396 A8 1.70179 -0.00001 0.00000 -0.00324 -0.00321 1.69857 A9 1.89142 0.00001 0.00000 -0.00374 -0.00379 1.88763 A10 1.70155 -0.00001 0.00000 -0.00326 -0.00323 1.69832 A11 1.89147 0.00001 0.00000 -0.00376 -0.00381 1.88766 A12 0.89679 0.00044 0.00000 0.01261 0.01271 0.90949 A13 1.00168 0.00042 0.00000 0.01188 0.01190 1.01358 A14 1.00173 0.00042 0.00000 0.01188 0.01191 1.01365 A15 0.92979 0.00032 0.00000 0.00918 0.00916 0.93895 A16 2.09480 -0.00020 0.00000 -0.00795 -0.00809 2.08671 A17 2.09055 -0.00002 0.00000 -0.00152 -0.00178 2.08877 A18 1.43982 0.00001 0.00000 0.00325 0.00322 1.44304 A19 2.15912 0.00039 0.00000 0.01428 0.01435 2.17347 A20 2.00713 -0.00015 0.00000 -0.00716 -0.00752 1.99961 A21 2.24074 0.00051 0.00000 0.01840 0.01848 2.25922 A22 1.48347 0.00010 0.00000 0.00514 0.00514 1.48861 A23 1.51138 0.00015 0.00000 0.00908 0.00906 1.52044 A24 2.07551 0.00061 0.00000 0.02290 0.02289 2.09840 A25 1.40858 0.00024 0.00000 0.01126 0.01121 1.41979 A26 0.82052 0.00039 0.00000 0.01169 0.01176 0.83228 A27 0.81147 0.00041 0.00000 0.01086 0.01095 0.82243 A28 0.72378 0.00035 0.00000 0.00924 0.00927 0.73305 A29 2.09042 -0.00002 0.00000 -0.00147 -0.00173 2.08869 A30 2.09498 -0.00020 0.00000 -0.00799 -0.00813 2.08686 A31 1.44010 0.00001 0.00000 0.00323 0.00320 1.44330 A32 2.15890 0.00038 0.00000 0.01428 0.01435 2.17325 A33 2.00724 -0.00016 0.00000 -0.00720 -0.00756 1.99968 A34 1.40917 0.00024 0.00000 0.01129 0.01124 1.42042 A35 2.07561 0.00061 0.00000 0.02297 0.02297 2.09858 A36 2.24072 0.00052 0.00000 0.01844 0.01851 2.25924 A37 1.51072 0.00015 0.00000 0.00911 0.00909 1.51982 A38 1.48392 0.00010 0.00000 0.00512 0.00512 1.48903 A39 0.81156 0.00041 0.00000 0.01088 0.01097 0.82253 A40 0.82055 0.00040 0.00000 0.01172 0.01178 0.83233 A41 0.72376 0.00035 0.00000 0.00925 0.00927 0.73303 A42 0.89665 0.00043 0.00000 0.01270 0.01279 0.90944 A43 1.00152 0.00043 0.00000 0.01235 0.01239 1.01391 A44 1.89862 0.00005 0.00000 0.00113 0.00112 1.89974 A45 1.70122 0.00000 0.00000 -0.00305 -0.00302 1.69820 A46 1.00149 0.00043 0.00000 0.01234 0.01238 1.01386 A47 0.92959 0.00036 0.00000 0.01005 0.01005 0.93964 A48 1.51600 -0.00009 0.00000 -0.00251 -0.00249 1.51352 A49 1.89104 0.00003 0.00000 -0.00314 -0.00318 1.88786 A50 1.89814 0.00005 0.00000 0.00112 0.00112 1.89926 A51 1.70140 0.00000 0.00000 -0.00302 -0.00299 1.69841 A52 1.51542 -0.00008 0.00000 -0.00250 -0.00248 1.51293 A53 1.89090 0.00003 0.00000 -0.00310 -0.00314 1.88776 A54 2.06123 0.00002 0.00000 0.00003 0.00001 2.06124 A55 2.06128 0.00002 0.00000 0.00002 0.00000 2.06128 A56 2.12881 -0.00013 0.00000 -0.00484 -0.00498 2.12384 A57 0.82059 0.00041 0.00000 0.01194 0.01201 0.83260 A58 0.81165 0.00040 0.00000 0.01087 0.01095 0.82260 A59 1.44036 -0.00001 0.00000 0.00304 0.00301 1.44337 A60 2.24120 0.00052 0.00000 0.01842 0.01849 2.25970 A61 0.72379 0.00035 0.00000 0.00915 0.00918 0.73296 A62 1.48438 0.00009 0.00000 0.00479 0.00477 1.48915 A63 2.07503 0.00063 0.00000 0.02372 0.02374 2.09877 A64 2.15933 0.00037 0.00000 0.01406 0.01412 2.17345 A65 1.51102 0.00015 0.00000 0.00916 0.00914 1.52016 A66 1.40862 0.00027 0.00000 0.01218 0.01216 1.42078 A67 2.09508 -0.00018 0.00000 -0.00809 -0.00822 2.08686 A68 2.09032 -0.00008 0.00000 -0.00231 -0.00260 2.08772 A69 2.00712 -0.00011 0.00000 -0.00645 -0.00680 2.00032 A70 0.81158 0.00040 0.00000 0.01085 0.01093 0.82251 A71 0.82060 0.00041 0.00000 0.01192 0.01199 0.83258 A72 1.44014 0.00000 0.00000 0.00305 0.00302 1.44316 A73 2.24109 0.00052 0.00000 0.01839 0.01847 2.25957 A74 0.72375 0.00035 0.00000 0.00916 0.00919 0.73294 A75 2.15959 0.00037 0.00000 0.01405 0.01412 2.17370 A76 1.40820 0.00027 0.00000 0.01213 0.01211 1.42030 A77 1.51157 0.00016 0.00000 0.00914 0.00912 1.52069 A78 2.07504 0.00064 0.00000 0.02364 0.02366 2.09871 A79 1.48374 0.00009 0.00000 0.00483 0.00481 1.48856 A80 2.09039 -0.00008 0.00000 -0.00234 -0.00264 2.08776 A81 2.09480 -0.00018 0.00000 -0.00803 -0.00817 2.08663 A82 2.00716 -0.00011 0.00000 -0.00644 -0.00680 2.00035 D1 0.25108 0.00048 0.00000 0.02215 0.02211 0.27319 D2 2.92601 -0.00045 0.00000 -0.01995 -0.01992 2.90609 D3 -2.02367 -0.00008 0.00000 0.00054 0.00053 -2.02314 D4 -1.62764 0.00013 0.00000 0.00427 0.00431 -1.62333 D5 3.11905 0.00011 0.00000 0.00172 0.00169 3.12075 D6 -0.48920 -0.00083 0.00000 -0.04038 -0.04034 -0.52954 D7 0.84430 -0.00045 0.00000 -0.01989 -0.01988 0.82441 D8 1.24033 -0.00025 0.00000 -0.01616 -0.01611 1.22422 D9 2.27459 0.00056 0.00000 0.02154 0.02150 2.29609 D10 -1.33366 -0.00037 0.00000 -0.02056 -0.02053 -1.35420 D11 -0.00016 0.00000 0.00000 -0.00008 -0.00008 -0.00024 D12 0.39587 0.00020 0.00000 0.00366 0.00370 0.39957 D13 1.93254 0.00041 0.00000 0.01724 0.01719 1.94973 D14 -1.67572 -0.00053 0.00000 -0.02486 -0.02484 -1.70056 D15 -0.34222 -0.00015 0.00000 -0.00438 -0.00439 -0.34660 D16 0.05382 0.00005 0.00000 -0.00064 -0.00061 0.05320 D17 -2.92674 0.00045 0.00000 0.02002 0.02000 -2.90674 D18 -0.25140 -0.00048 0.00000 -0.02217 -0.02212 -0.27352 D19 2.02357 0.00008 0.00000 -0.00054 -0.00053 2.02304 D20 1.62635 -0.00013 0.00000 -0.00429 -0.00432 1.62203 D21 0.48847 0.00083 0.00000 0.04045 0.04042 0.52888 D22 -3.11938 -0.00011 0.00000 -0.00173 -0.00170 -3.12109 D23 -0.84441 0.00045 0.00000 0.01990 0.01989 -0.82452 D24 -1.24163 0.00025 0.00000 0.01615 0.01610 -1.22553 D25 1.33253 0.00037 0.00000 0.02064 0.02061 1.35314 D26 -2.27532 -0.00056 0.00000 -0.02155 -0.02151 -2.29683 D27 -0.00035 0.00000 0.00000 0.00008 0.00008 -0.00027 D28 -0.39757 -0.00021 0.00000 -0.00367 -0.00370 -0.40127 D29 1.67428 0.00053 0.00000 0.02494 0.02493 1.69921 D30 -1.93357 -0.00041 0.00000 -0.01724 -0.01719 -1.95076 D31 0.34141 0.00015 0.00000 0.00439 0.00440 0.34580 D32 -0.05582 -0.00005 0.00000 0.00064 0.00061 -0.05521 D33 -2.46693 0.00005 0.00000 0.00281 0.00283 -2.46411 D34 -1.45199 0.00013 0.00000 0.00431 0.00433 -1.44767 D35 2.14906 0.00005 0.00000 -0.00098 -0.00099 2.14806 D36 -1.99252 -0.00002 0.00000 -0.00258 -0.00261 -1.99512 D37 1.66753 -0.00001 0.00000 0.00394 0.00397 1.67149 D38 2.68247 0.00008 0.00000 0.00545 0.00547 2.68794 D39 0.00033 -0.00001 0.00000 0.00015 0.00015 0.00048 D40 2.14194 -0.00007 0.00000 -0.00144 -0.00147 2.14048 D41 2.08101 -0.00008 0.00000 -0.00054 -0.00056 2.08045 D42 3.09595 0.00000 0.00000 0.00096 0.00094 3.09689 D43 0.41381 -0.00008 0.00000 -0.00433 -0.00438 0.40943 D44 2.55542 -0.00015 0.00000 -0.00592 -0.00599 2.54943 D45 2.53579 -0.00004 0.00000 0.00032 0.00030 2.53609 D46 -2.73245 0.00005 0.00000 0.00182 0.00180 -2.73065 D47 0.86860 -0.00004 0.00000 -0.00347 -0.00352 0.86508 D48 3.01021 -0.00010 0.00000 -0.00506 -0.00513 3.00508 D49 1.45168 -0.00013 0.00000 -0.00434 -0.00435 1.44733 D50 2.46660 -0.00004 0.00000 -0.00280 -0.00281 2.46379 D51 -2.14800 -0.00005 0.00000 0.00094 0.00095 -2.14705 D52 1.99417 0.00001 0.00000 0.00248 0.00251 1.99668 D53 -2.68281 -0.00008 0.00000 -0.00546 -0.00548 -2.68829 D54 -1.66789 0.00001 0.00000 -0.00392 -0.00394 -1.67183 D55 0.00070 0.00001 0.00000 -0.00018 -0.00017 0.00053 D56 -2.14031 0.00007 0.00000 0.00136 0.00138 -2.13893 D57 -3.09729 -0.00001 0.00000 -0.00097 -0.00095 -3.09824 D58 -2.08238 0.00008 0.00000 0.00057 0.00059 -2.08178 D59 -0.41379 0.00007 0.00000 0.00431 0.00436 -0.40943 D60 -2.55480 0.00014 0.00000 0.00585 0.00591 -2.54888 D61 2.73099 -0.00005 0.00000 -0.00182 -0.00180 2.72919 D62 -2.53727 0.00004 0.00000 -0.00028 -0.00026 -2.53753 D63 -0.86868 0.00003 0.00000 0.00346 0.00351 -0.86518 D64 -3.00970 0.00010 0.00000 0.00499 0.00506 -3.00463 D65 -0.41400 0.00007 0.00000 0.00450 0.00455 -0.40945 D66 -0.86885 0.00004 0.00000 0.00380 0.00385 -0.86500 D67 -2.14849 -0.00005 0.00000 0.00119 0.00120 -2.14729 D68 0.00033 -0.00001 0.00000 0.00015 0.00015 0.00048 D69 -2.55462 0.00014 0.00000 0.00578 0.00584 -2.54877 D70 -3.00947 0.00011 0.00000 0.00508 0.00515 -3.00432 D71 1.99407 0.00002 0.00000 0.00246 0.00250 1.99657 D72 -2.14029 0.00007 0.00000 0.00143 0.00145 -2.13884 D73 -2.08222 0.00009 0.00000 0.00088 0.00091 -2.08131 D74 -2.53707 0.00006 0.00000 0.00019 0.00021 -2.53685 D75 2.46647 -0.00003 0.00000 -0.00243 -0.00244 2.46404 D76 -1.66789 0.00002 0.00000 -0.00346 -0.00349 -1.67137 D77 -3.09727 -0.00001 0.00000 -0.00088 -0.00086 -3.09813 D78 2.73107 -0.00004 0.00000 -0.00158 -0.00155 2.72951 D79 1.45142 -0.00013 0.00000 -0.00419 -0.00421 1.44722 D80 -2.68294 -0.00008 0.00000 -0.00523 -0.00526 -2.68819 D81 2.01770 0.00007 0.00000 -0.00021 -0.00015 2.01755 D82 0.94742 -0.00033 0.00000 -0.01106 -0.01124 0.93618 D83 0.41401 -0.00007 0.00000 -0.00451 -0.00456 0.40945 D84 0.86872 -0.00003 0.00000 -0.00380 -0.00385 0.86487 D85 2.14949 0.00005 0.00000 -0.00121 -0.00122 2.14827 D86 0.00070 0.00001 0.00000 -0.00018 -0.00017 0.00053 D87 2.55511 -0.00015 0.00000 -0.00583 -0.00590 2.54921 D88 3.00982 -0.00011 0.00000 -0.00512 -0.00519 3.00463 D89 -1.99260 -0.00003 0.00000 -0.00253 -0.00256 -1.99516 D90 2.14180 -0.00007 0.00000 -0.00149 -0.00151 2.14029 D91 3.09585 0.00001 0.00000 0.00089 0.00087 3.09672 D92 -2.73263 0.00005 0.00000 0.00161 0.00158 -2.73105 D93 -1.45186 0.00013 0.00000 0.00419 0.00421 -1.44766 D94 2.68254 0.00008 0.00000 0.00523 0.00525 2.68779 D95 2.08087 -0.00009 0.00000 -0.00086 -0.00088 2.07999 D96 2.53558 -0.00005 0.00000 -0.00014 -0.00017 2.53541 D97 -2.46684 0.00003 0.00000 0.00244 0.00246 -2.46438 D98 1.66756 -0.00001 0.00000 0.00348 0.00350 1.67106 D99 -2.01895 -0.00006 0.00000 0.00027 0.00021 -2.01874 D100 -0.94639 0.00033 0.00000 0.01103 0.01121 -0.93518 D101 -0.00016 0.00000 0.00000 -0.00008 -0.00008 -0.00024 D102 -0.39729 -0.00019 0.00000 -0.00385 -0.00388 -0.40117 D103 -2.27591 -0.00055 0.00000 -0.02153 -0.02149 -2.29740 D104 1.33226 0.00037 0.00000 0.02089 0.02085 1.35311 D105 0.34148 0.00015 0.00000 0.00409 0.00410 0.34558 D106 -0.05564 -0.00004 0.00000 0.00032 0.00029 -0.05535 D107 -1.93426 -0.00040 0.00000 -0.01736 -0.01732 -1.95158 D108 1.67391 0.00053 0.00000 0.02505 0.02502 1.69893 D109 2.02419 0.00008 0.00000 -0.00071 -0.00071 2.02349 D110 1.62707 -0.00011 0.00000 -0.00448 -0.00451 1.62256 D111 -0.25155 -0.00048 0.00000 -0.02217 -0.02212 -0.27367 D112 -2.92657 0.00045 0.00000 0.02025 0.02022 -2.90634 D113 -0.84367 0.00044 0.00000 0.01936 0.01935 -0.82432 D114 -1.24080 0.00025 0.00000 0.01559 0.01555 -1.22525 D115 -3.11942 -0.00011 0.00000 -0.00209 -0.00206 -3.12148 D116 0.48876 0.00082 0.00000 0.04032 0.04028 0.52904 D117 -0.00035 0.00000 0.00000 0.00008 0.00008 -0.00027 D118 0.39566 0.00019 0.00000 0.00383 0.00386 0.39952 D119 -1.33354 -0.00038 0.00000 -0.02080 -0.02076 -1.35430 D120 2.27503 0.00056 0.00000 0.02153 0.02150 2.29653 D121 -0.34232 -0.00015 0.00000 -0.00407 -0.00408 -0.34640 D122 0.05369 0.00004 0.00000 -0.00032 -0.00029 0.05339 D123 -1.67552 -0.00052 0.00000 -0.02495 -0.02492 -1.70043 D124 1.93306 0.00041 0.00000 0.01738 0.01734 1.95040 D125 -2.02426 -0.00008 0.00000 0.00071 0.00070 -2.02356 D126 -1.62826 0.00011 0.00000 0.00446 0.00448 -1.62377 D127 2.92573 -0.00045 0.00000 -0.02017 -0.02014 2.90559 D128 0.25112 0.00048 0.00000 0.02216 0.02211 0.27323 D129 0.84359 -0.00044 0.00000 -0.01936 -0.01936 0.82423 D130 1.23960 -0.00025 0.00000 -0.01561 -0.01558 1.22402 D131 -0.48960 -0.00082 0.00000 -0.04024 -0.04020 -0.52980 D132 3.11897 0.00011 0.00000 0.00209 0.00206 3.12103 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050869 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.042612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425947 -0.000340 0.304475 2 1 0 1.789688 -0.000737 1.316395 3 6 0 1.043868 1.207516 -0.249771 4 1 0 1.344706 2.125542 0.220858 5 1 0 0.885802 1.279898 -1.308930 6 6 0 1.043330 -1.207684 -0.250424 7 1 0 0.884661 -1.279166 -1.309560 8 1 0 1.343941 -2.126186 0.219404 9 6 0 -1.425878 0.000063 -0.304536 10 1 0 -1.790076 -0.000195 -1.316350 11 6 0 -1.043473 -1.207388 0.250344 12 1 0 -1.344731 -2.125804 -0.219166 13 1 0 -0.884980 -1.277904 1.309602 14 6 0 -1.043248 1.207793 0.249726 15 1 0 -0.885417 1.279058 1.309036 16 1 0 -1.344116 2.125894 -0.220681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075309 0.000000 3 C 1.382783 2.114001 0.000000 4 H 2.129076 2.432956 1.074601 0.000000 5 H 2.129282 3.057674 1.073332 1.807196 0.000000 6 C 1.382746 2.113928 2.415199 3.379841 2.708009 7 H 2.129200 3.057628 2.707782 3.761097 2.559064 8 H 2.129128 2.433025 3.379902 4.251729 3.761264 9 C 2.916128 3.601011 2.749652 3.531266 2.826774 10 H 3.601371 4.443653 3.259968 4.087619 2.966313 11 C 2.749169 3.258722 3.230924 4.100328 3.512838 12 H 3.531070 4.086372 4.100898 5.049816 4.214460 13 H 2.825391 2.963958 3.511326 4.211925 4.066292 14 C 2.749455 3.259425 2.146054 2.558402 2.481096 15 H 2.826376 2.965487 2.481359 2.621854 3.160849 16 H 3.531276 4.087284 2.558659 2.724835 2.621551 6 7 8 9 10 6 C 0.000000 7 H 1.073338 0.000000 8 H 1.074594 1.807239 0.000000 9 C 2.749286 2.825790 3.530913 0.000000 10 H 3.259205 2.964798 4.086618 1.075364 0.000000 11 C 2.146047 2.481159 2.558299 1.382774 2.114063 12 H 2.558664 2.622202 2.724206 2.129127 2.433179 13 H 2.481329 3.160956 2.622252 2.128664 3.057346 14 C 3.230864 3.511861 4.100610 1.382832 2.114139 15 H 3.512245 4.066292 4.213434 2.128742 3.057376 16 H 4.100430 4.212783 5.049704 2.129055 2.433028 11 12 13 14 15 11 C 0.000000 12 H 1.074563 0.000000 13 H 1.073368 1.807606 0.000000 14 C 2.415181 3.379885 2.706857 0.000000 15 H 2.707069 3.760247 2.556962 1.073372 0.000000 16 H 3.379796 4.251699 3.760108 1.074576 1.807642 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 1.427042 -0.000344 0.299026 2 1 0 1.794653 -0.000741 1.309547 3 6 0 1.042845 1.207512 -0.253754 4 1 0 1.345482 2.125538 0.215720 5 1 0 0.880726 1.279894 -1.312300 6 6 0 1.042304 -1.207687 -0.254404 7 1 0 0.879582 -1.279169 -1.312925 8 1 0 1.344711 -2.126190 0.214270 9 6 0 -1.427093 0.000060 -0.299065 10 1 0 -1.795161 -0.000198 -1.309478 11 6 0 -1.042567 -1.207391 0.254347 12 1 0 -1.345620 -2.125808 -0.214006 13 1 0 -0.880021 -1.277907 1.312991 14 6 0 -1.042344 1.207789 0.253729 15 1 0 -0.880460 1.279055 1.312427 16 1 0 -1.345011 2.125891 -0.215523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682119 3.7774032 2.3750989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9798475309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617174320 A.U. after 11 cycles Convg = 0.7329D-08 -V/T = 2.0020 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 0.000725066 -0.000000437 -0.000544525 2 1 0.000151515 0.000004839 0.000445519 3 6 -0.007864029 0.000466664 0.002249854 4 1 -0.000394076 0.000296510 0.000139394 5 1 -0.000414180 -0.000303672 0.000085514 6 6 -0.007847704 -0.000462034 0.002238887 7 1 -0.000405721 0.000289173 0.000091172 8 1 -0.000390923 -0.000295061 0.000144800 9 6 -0.000724596 0.000016402 0.000409074 10 1 -0.000120375 0.000002909 -0.000420242 11 6 0.007791427 -0.000308246 -0.002175536 12 1 0.000411197 -0.000325458 -0.000122836 13 1 0.000431513 0.000181883 -0.000118864 14 6 0.007796062 0.000296629 -0.002196852 15 1 0.000443370 -0.000186865 -0.000123324 16 1 0.000411455 0.000326762 -0.000102036 ------------------------------------------------------------------- Cartesian Forces: Max 0.007864029 RMS 0.002368181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001749486 RMS 0.000360307 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 --- -0.02322 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03786 0.03820 0.03953 Eigenvalues --- 0.04164 0.04201 0.04438 0.04931 0.04939 Eigenvalues --- 0.04966 0.05135 0.05664 0.05906 0.06190 Eigenvalues --- 0.06619 0.06643 0.06732 0.09516 0.09957 Eigenvalues --- 0.10323 0.10425 0.12444 0.25154 0.25344 Eigenvalues --- 0.25470 0.26570 0.27521 0.28013 0.28535 Eigenvalues --- 0.28640 0.32048 0.32612 0.32930 0.33390 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R21 1 0.31225 -0.31222 0.23731 -0.23726 0.23648 R13 R24 R16 R22 R12 1 -0.23641 0.16378 -0.16366 0.16090 -0.16077 RFO step: Lambda0=3.668343823D-10 Lambda=-3.02348894D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00857285 RMS(Int)= 0.00010092 Iteration 2 RMS(Cart)= 0.00007242 RMS(Int)= 0.00006715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00047 0.00000 0.00071 0.00071 2.03275 R2 2.61308 0.00076 0.00000 0.00465 0.00453 2.61761 R3 2.61301 0.00076 0.00000 0.00468 0.00456 2.61758 R4 5.19518 -0.00072 0.00000 -0.06472 -0.06470 5.13048 R5 5.33921 -0.00042 0.00000 -0.03753 -0.03748 5.30173 R6 5.19572 -0.00072 0.00000 -0.06474 -0.06471 5.13101 R7 5.34108 -0.00042 0.00000 -0.03774 -0.03769 5.30338 R8 2.03070 0.00062 0.00000 0.00132 0.00125 2.03195 R9 2.02830 0.00032 0.00000 0.00137 0.00132 2.02963 R10 5.19609 -0.00073 0.00000 -0.06523 -0.06521 5.13088 R11 4.05545 -0.00175 0.00000 -0.10052 -0.10055 3.95490 R12 4.68909 -0.00100 0.00000 -0.06450 -0.06447 4.62461 R13 4.83516 -0.00110 0.00000 -0.07477 -0.07474 4.76042 R14 4.83468 -0.00110 0.00000 -0.07460 -0.07458 4.76010 R15 5.34183 -0.00045 0.00000 -0.03912 -0.03907 5.30276 R16 4.68859 -0.00100 0.00000 -0.06533 -0.06531 4.62328 R17 2.02831 0.00032 0.00000 0.00137 0.00132 2.02963 R18 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R19 5.19540 -0.00072 0.00000 -0.06516 -0.06514 5.13026 R20 4.05544 -0.00175 0.00000 -0.10051 -0.10055 3.95489 R21 4.83517 -0.00110 0.00000 -0.07477 -0.07474 4.76043 R22 4.68903 -0.00100 0.00000 -0.06435 -0.06432 4.62471 R23 5.33997 -0.00044 0.00000 -0.03886 -0.03882 5.30115 R24 4.68871 -0.00100 0.00000 -0.06522 -0.06520 4.62351 R25 4.83448 -0.00109 0.00000 -0.07456 -0.07454 4.75994 R26 2.03214 0.00044 0.00000 0.00067 0.00067 2.03282 R27 2.61306 0.00077 0.00000 0.00468 0.00457 2.61764 R28 2.61317 0.00076 0.00000 0.00463 0.00452 2.61769 R29 2.03063 0.00063 0.00000 0.00133 0.00126 2.03189 R30 2.02837 0.00032 0.00000 0.00135 0.00131 2.02968 R31 2.02838 0.00032 0.00000 0.00134 0.00130 2.02968 R32 2.03065 0.00062 0.00000 0.00132 0.00125 2.03190 A1 2.06120 0.00000 0.00000 -0.00062 -0.00064 2.06056 A2 2.06113 0.00000 0.00000 -0.00062 -0.00064 2.06049 A3 1.89886 0.00006 0.00000 0.00177 0.00176 1.90063 A4 1.51249 -0.00004 0.00000 -0.00185 -0.00184 1.51065 A5 1.89936 0.00006 0.00000 0.00175 0.00175 1.90111 A6 1.51309 -0.00004 0.00000 -0.00187 -0.00186 1.51123 A7 2.12396 -0.00009 0.00000 -0.00463 -0.00483 2.11913 A8 1.69857 -0.00001 0.00000 -0.00411 -0.00408 1.69449 A9 1.88763 -0.00003 0.00000 -0.00517 -0.00521 1.88242 A10 1.69832 -0.00001 0.00000 -0.00409 -0.00407 1.69425 A11 1.88766 -0.00003 0.00000 -0.00516 -0.00521 1.88245 A12 0.90949 0.00039 0.00000 0.01263 0.01270 0.92219 A13 1.01358 0.00036 0.00000 0.01169 0.01172 1.02530 A14 1.01365 0.00036 0.00000 0.01169 0.01172 1.02536 A15 0.93895 0.00027 0.00000 0.00867 0.00865 0.94760 A16 2.08671 -0.00006 0.00000 -0.00552 -0.00568 2.08103 A17 2.08877 -0.00020 0.00000 -0.00499 -0.00518 2.08360 A18 1.44304 0.00001 0.00000 0.00410 0.00408 1.44712 A19 2.17347 0.00039 0.00000 0.01631 0.01640 2.18987 A20 1.99961 0.00002 0.00000 -0.00579 -0.00607 1.99354 A21 2.25922 0.00032 0.00000 0.01678 0.01685 2.27607 A22 1.48861 0.00002 0.00000 0.00477 0.00475 1.49336 A23 1.52044 -0.00005 0.00000 0.00590 0.00586 1.52630 A24 2.09840 0.00042 0.00000 0.02010 0.02016 2.11856 A25 1.41979 0.00014 0.00000 0.00898 0.00894 1.42873 A26 0.83228 0.00031 0.00000 0.01154 0.01161 0.84389 A27 0.82243 0.00040 0.00000 0.01179 0.01189 0.83431 A28 0.73305 0.00035 0.00000 0.01039 0.01045 0.74350 A29 2.08869 -0.00019 0.00000 -0.00496 -0.00515 2.08354 A30 2.08686 -0.00006 0.00000 -0.00554 -0.00571 2.08115 A31 1.44330 0.00000 0.00000 0.00407 0.00405 1.44735 A32 2.17325 0.00039 0.00000 0.01630 0.01640 2.18965 A33 1.99968 0.00002 0.00000 -0.00582 -0.00611 1.99358 A34 1.42042 0.00014 0.00000 0.00899 0.00895 1.42936 A35 2.09858 0.00042 0.00000 0.02015 0.02021 2.11879 A36 2.25924 0.00032 0.00000 0.01680 0.01687 2.27611 A37 1.51982 -0.00005 0.00000 0.00596 0.00592 1.52574 A38 1.48903 0.00002 0.00000 0.00476 0.00474 1.49377 A39 0.82253 0.00040 0.00000 0.01178 0.01188 0.83441 A40 0.83233 0.00032 0.00000 0.01153 0.01161 0.84394 A41 0.73303 0.00035 0.00000 0.01038 0.01044 0.74348 A42 0.90944 0.00040 0.00000 0.01275 0.01283 0.92227 A43 1.01391 0.00035 0.00000 0.01199 0.01203 1.02593 A44 1.89974 0.00006 0.00000 0.00158 0.00157 1.90131 A45 1.69820 0.00000 0.00000 -0.00390 -0.00388 1.69432 A46 1.01386 0.00035 0.00000 0.01199 0.01202 1.02589 A47 0.93964 0.00026 0.00000 0.00910 0.00910 0.94874 A48 1.51352 -0.00004 0.00000 -0.00214 -0.00213 1.51139 A49 1.88786 -0.00003 0.00000 -0.00473 -0.00476 1.88309 A50 1.89926 0.00006 0.00000 0.00158 0.00158 1.90084 A51 1.69841 0.00000 0.00000 -0.00390 -0.00388 1.69453 A52 1.51293 -0.00004 0.00000 -0.00212 -0.00211 1.51082 A53 1.88776 -0.00003 0.00000 -0.00471 -0.00475 1.88301 A54 2.06124 0.00000 0.00000 -0.00052 -0.00054 2.06070 A55 2.06128 0.00000 0.00000 -0.00050 -0.00053 2.06075 A56 2.12384 -0.00009 0.00000 -0.00476 -0.00495 2.11889 A57 0.83260 0.00031 0.00000 0.01157 0.01165 0.84425 A58 0.82260 0.00040 0.00000 0.01174 0.01183 0.83443 A59 1.44337 0.00000 0.00000 0.00391 0.00388 1.44726 A60 2.25970 0.00031 0.00000 0.01660 0.01667 2.27637 A61 0.73296 0.00035 0.00000 0.01042 0.01048 0.74344 A62 1.48915 0.00003 0.00000 0.00453 0.00449 1.49364 A63 2.09877 0.00042 0.00000 0.02077 0.02084 2.11961 A64 2.17345 0.00039 0.00000 0.01606 0.01615 2.18960 A65 1.52016 -0.00006 0.00000 0.00585 0.00582 1.52598 A66 1.42078 0.00013 0.00000 0.00953 0.00950 1.43028 A67 2.08686 -0.00005 0.00000 -0.00560 -0.00575 2.08111 A68 2.08772 -0.00018 0.00000 -0.00503 -0.00524 2.08248 A69 2.00032 0.00000 0.00000 -0.00579 -0.00606 1.99425 A70 0.82251 0.00040 0.00000 0.01174 0.01183 0.83434 A71 0.83258 0.00031 0.00000 0.01156 0.01164 0.84423 A72 1.44316 0.00000 0.00000 0.00392 0.00390 1.44706 A73 2.25957 0.00031 0.00000 0.01660 0.01667 2.27623 A74 0.73294 0.00035 0.00000 0.01044 0.01050 0.74344 A75 2.17370 0.00039 0.00000 0.01605 0.01614 2.18984 A76 1.42030 0.00013 0.00000 0.00949 0.00946 1.42976 A77 1.52069 -0.00006 0.00000 0.00582 0.00578 1.52646 A78 2.09871 0.00041 0.00000 0.02071 0.02078 2.11948 A79 1.48856 0.00003 0.00000 0.00458 0.00454 1.49310 A80 2.08776 -0.00018 0.00000 -0.00504 -0.00525 2.08250 A81 2.08663 -0.00005 0.00000 -0.00554 -0.00569 2.08094 A82 2.00035 0.00000 0.00000 -0.00580 -0.00607 1.99428 D1 0.27319 0.00030 0.00000 0.02158 0.02155 0.29475 D2 2.90609 -0.00021 0.00000 -0.01571 -0.01566 2.89042 D3 -2.02314 -0.00007 0.00000 0.00070 0.00069 -2.02245 D4 -1.62333 0.00010 0.00000 0.00441 0.00442 -1.61891 D5 3.12075 -0.00008 0.00000 -0.00132 -0.00132 3.11943 D6 -0.52954 -0.00058 0.00000 -0.03861 -0.03854 -0.56808 D7 0.82441 -0.00044 0.00000 -0.02221 -0.02219 0.80223 D8 1.22422 -0.00027 0.00000 -0.01849 -0.01845 1.20577 D9 2.29609 0.00036 0.00000 0.02076 0.02075 2.31684 D10 -1.35420 -0.00014 0.00000 -0.01653 -0.01647 -1.37067 D11 -0.00024 0.00000 0.00000 -0.00012 -0.00012 -0.00036 D12 0.39957 0.00017 0.00000 0.00360 0.00362 0.40318 D13 1.94973 0.00023 0.00000 0.01617 0.01614 1.96587 D14 -1.70056 -0.00027 0.00000 -0.02113 -0.02108 -1.72164 D15 -0.34660 -0.00013 0.00000 -0.00472 -0.00473 -0.35133 D16 0.05320 0.00004 0.00000 -0.00100 -0.00099 0.05221 D17 -2.90674 0.00021 0.00000 0.01581 0.01576 -2.89098 D18 -0.27352 -0.00030 0.00000 -0.02157 -0.02154 -0.29507 D19 2.02304 0.00007 0.00000 -0.00068 -0.00067 2.02237 D20 1.62203 -0.00010 0.00000 -0.00436 -0.00437 1.61767 D21 0.52888 0.00059 0.00000 0.03871 0.03863 0.56752 D22 -3.12109 0.00008 0.00000 0.00133 0.00133 -3.11976 D23 -0.82452 0.00045 0.00000 0.02222 0.02220 -0.80232 D24 -1.22553 0.00027 0.00000 0.01854 0.01851 -1.20703 D25 1.35314 0.00014 0.00000 0.01664 0.01658 1.36972 D26 -2.29683 -0.00036 0.00000 -0.02074 -0.02073 -2.31756 D27 -0.00027 0.00000 0.00000 0.00014 0.00014 -0.00012 D28 -0.40127 -0.00017 0.00000 -0.00353 -0.00355 -0.40482 D29 1.69921 0.00027 0.00000 0.02125 0.02120 1.72041 D30 -1.95076 -0.00023 0.00000 -0.01613 -0.01610 -1.96687 D31 0.34580 0.00013 0.00000 0.00476 0.00477 0.35057 D32 -0.05521 -0.00004 0.00000 0.00108 0.00107 -0.05413 D33 -2.46411 -0.00001 0.00000 0.00143 0.00144 -2.46267 D34 -1.44767 0.00014 0.00000 0.00463 0.00467 -1.44300 D35 2.14806 0.00002 0.00000 -0.00181 -0.00183 2.14624 D36 -1.99512 0.00007 0.00000 0.00036 0.00036 -1.99477 D37 1.67149 -0.00003 0.00000 0.00347 0.00350 1.67499 D38 2.68794 0.00012 0.00000 0.00667 0.00672 2.69466 D39 0.00048 0.00000 0.00000 0.00023 0.00023 0.00071 D40 2.14048 0.00005 0.00000 0.00241 0.00242 2.14290 D41 2.08045 -0.00013 0.00000 -0.00222 -0.00225 2.07820 D42 3.09689 0.00002 0.00000 0.00097 0.00098 3.09787 D43 0.40943 -0.00010 0.00000 -0.00546 -0.00552 0.40391 D44 2.54943 -0.00005 0.00000 -0.00329 -0.00333 2.54610 D45 2.53609 -0.00011 0.00000 -0.00112 -0.00114 2.53495 D46 -2.73065 0.00004 0.00000 0.00207 0.00208 -2.72857 D47 0.86508 -0.00008 0.00000 -0.00436 -0.00441 0.86067 D48 3.00508 -0.00003 0.00000 -0.00219 -0.00223 3.00285 D49 1.44733 -0.00014 0.00000 -0.00462 -0.00466 1.44267 D50 2.46379 0.00001 0.00000 -0.00139 -0.00140 2.46239 D51 -2.14705 -0.00002 0.00000 0.00176 0.00177 -2.14527 D52 1.99668 -0.00008 0.00000 -0.00049 -0.00048 1.99620 D53 -2.68829 -0.00012 0.00000 -0.00666 -0.00672 -2.69500 D54 -1.67183 0.00003 0.00000 -0.00344 -0.00346 -1.67529 D55 0.00053 0.00000 0.00000 -0.00029 -0.00029 0.00024 D56 -2.13893 -0.00006 0.00000 -0.00253 -0.00254 -2.14147 D57 -3.09824 -0.00002 0.00000 -0.00091 -0.00092 -3.09916 D58 -2.08178 0.00013 0.00000 0.00231 0.00234 -2.07944 D59 -0.40943 0.00010 0.00000 0.00546 0.00551 -0.40392 D60 -2.54888 0.00004 0.00000 0.00321 0.00326 -2.54563 D61 2.72919 -0.00004 0.00000 -0.00201 -0.00202 2.72717 D62 -2.53753 0.00011 0.00000 0.00122 0.00124 -2.53629 D63 -0.86518 0.00008 0.00000 0.00436 0.00441 -0.86077 D64 -3.00463 0.00002 0.00000 0.00212 0.00215 -3.00248 D65 -0.40945 0.00010 0.00000 0.00576 0.00581 -0.40364 D66 -0.86500 0.00008 0.00000 0.00469 0.00473 -0.86027 D67 -2.14729 -0.00002 0.00000 0.00214 0.00215 -2.14514 D68 0.00048 0.00000 0.00000 0.00023 0.00023 0.00071 D69 -2.54877 0.00005 0.00000 0.00327 0.00331 -2.54546 D70 -3.00432 0.00003 0.00000 0.00219 0.00223 -3.00209 D71 1.99657 -0.00006 0.00000 -0.00035 -0.00035 1.99622 D72 -2.13884 -0.00004 0.00000 -0.00226 -0.00227 -2.14111 D73 -2.08131 0.00013 0.00000 0.00239 0.00242 -2.07889 D74 -2.53685 0.00010 0.00000 0.00131 0.00134 -2.53551 D75 2.46404 0.00001 0.00000 -0.00123 -0.00124 2.46279 D76 -1.67137 0.00003 0.00000 -0.00314 -0.00316 -1.67454 D77 -3.09813 -0.00002 0.00000 -0.00075 -0.00075 -3.09888 D78 2.72951 -0.00004 0.00000 -0.00182 -0.00183 2.72768 D79 1.44722 -0.00013 0.00000 -0.00437 -0.00441 1.44281 D80 -2.68819 -0.00011 0.00000 -0.00627 -0.00633 -2.69452 D81 2.01755 0.00014 0.00000 0.00184 0.00189 2.01944 D82 0.93618 -0.00036 0.00000 -0.01224 -0.01239 0.92379 D83 0.40945 -0.00010 0.00000 -0.00576 -0.00582 0.40363 D84 0.86487 -0.00008 0.00000 -0.00467 -0.00472 0.86015 D85 2.14827 0.00002 0.00000 -0.00217 -0.00219 2.14608 D86 0.00053 0.00000 0.00000 -0.00029 -0.00029 0.00024 D87 2.54921 -0.00006 0.00000 -0.00331 -0.00336 2.54585 D88 3.00463 -0.00003 0.00000 -0.00222 -0.00226 3.00237 D89 -1.99516 0.00006 0.00000 0.00028 0.00027 -1.99489 D90 2.14029 0.00004 0.00000 0.00216 0.00217 2.14246 D91 3.09672 0.00002 0.00000 0.00082 0.00082 3.09754 D92 -2.73105 0.00004 0.00000 0.00191 0.00192 -2.72913 D93 -1.44766 0.00013 0.00000 0.00441 0.00445 -1.44320 D94 2.68779 0.00012 0.00000 0.00629 0.00635 2.69414 D95 2.07999 -0.00012 0.00000 -0.00231 -0.00234 2.07765 D96 2.53541 -0.00010 0.00000 -0.00122 -0.00125 2.53416 D97 -2.46438 -0.00001 0.00000 0.00128 0.00129 -2.46309 D98 1.67106 -0.00003 0.00000 0.00316 0.00319 1.67425 D99 -2.01874 -0.00014 0.00000 -0.00176 -0.00180 -2.02054 D100 -0.93518 0.00036 0.00000 0.01218 0.01233 -0.92285 D101 -0.00024 0.00000 0.00000 -0.00012 -0.00012 -0.00036 D102 -0.40117 -0.00017 0.00000 -0.00383 -0.00385 -0.40502 D103 -2.29740 -0.00036 0.00000 -0.02065 -0.02063 -2.31804 D104 1.35311 0.00014 0.00000 0.01684 0.01678 1.36990 D105 0.34558 0.00013 0.00000 0.00448 0.00449 0.35007 D106 -0.05535 -0.00003 0.00000 0.00077 0.00077 -0.05458 D107 -1.95158 -0.00022 0.00000 -0.01605 -0.01602 -1.96760 D108 1.69893 0.00028 0.00000 0.02144 0.02139 1.72033 D109 2.02349 0.00006 0.00000 -0.00099 -0.00099 2.02250 D110 1.62256 -0.00010 0.00000 -0.00471 -0.00471 1.61785 D111 -0.27367 -0.00029 0.00000 -0.02152 -0.02150 -0.29517 D112 -2.90634 0.00021 0.00000 0.01597 0.01592 -2.89043 D113 -0.82432 0.00044 0.00000 0.02155 0.02154 -0.80278 D114 -1.22525 0.00027 0.00000 0.01784 0.01781 -1.20744 D115 -3.12148 0.00008 0.00000 0.00102 0.00102 -3.12045 D116 0.52904 0.00058 0.00000 0.03851 0.03844 0.56748 D117 -0.00027 0.00000 0.00000 0.00014 0.00014 -0.00012 D118 0.39952 0.00017 0.00000 0.00388 0.00390 0.40342 D119 -1.35430 -0.00014 0.00000 -0.01671 -0.01665 -1.37095 D120 2.29653 0.00036 0.00000 0.02069 0.02068 2.31721 D121 -0.34640 -0.00013 0.00000 -0.00443 -0.00444 -0.35084 D122 0.05339 0.00003 0.00000 -0.00070 -0.00069 0.05270 D123 -1.70043 -0.00028 0.00000 -0.02129 -0.02124 -1.72167 D124 1.95040 0.00023 0.00000 0.01611 0.01609 1.96649 D125 -2.02356 -0.00006 0.00000 0.00100 0.00099 -2.02257 D126 -1.62377 0.00010 0.00000 0.00474 0.00474 -1.61903 D127 2.90559 -0.00021 0.00000 -0.01585 -0.01580 2.88978 D128 0.27323 0.00030 0.00000 0.02155 0.02152 0.29476 D129 0.82423 -0.00044 0.00000 -0.02155 -0.02153 0.80270 D130 1.22402 -0.00027 0.00000 -0.01781 -0.01778 1.20624 D131 -0.52980 -0.00058 0.00000 -0.03840 -0.03833 -0.56813 D132 3.12103 -0.00008 0.00000 -0.00100 -0.00100 3.12003 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049545 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.376698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413651 -0.000324 0.304507 2 1 0 1.778402 -0.000705 1.316462 3 6 0 1.017650 1.207982 -0.244949 4 1 0 1.329134 2.124738 0.222730 5 1 0 0.873090 1.281896 -1.306638 6 6 0 1.017128 -1.208154 -0.245574 7 1 0 0.872045 -1.281251 -1.307253 8 1 0 1.328403 -2.125360 0.221351 9 6 0 -1.413277 0.000084 -0.304805 10 1 0 -1.778158 -0.000167 -1.316751 11 6 0 -1.017265 -1.207818 0.245566 12 1 0 -1.329103 -2.124951 -0.221059 13 1 0 -0.872905 -1.279746 1.307448 14 6 0 -1.017042 1.208217 0.244973 15 1 0 -0.873248 1.280839 1.306883 16 1 0 -1.328481 2.125078 -0.222470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.385180 2.116051 0.000000 4 H 2.128315 2.432202 1.075262 0.000000 5 H 2.128869 3.057010 1.074032 1.804806 0.000000 6 C 1.385161 2.115993 2.416136 3.380063 2.710526 7 H 2.128821 3.056986 2.710346 3.761721 2.563147 8 H 2.128369 2.432267 3.380114 4.250098 3.761841 9 C 2.891848 3.579850 2.715144 3.509027 2.806098 10 H 3.579961 4.425261 3.228765 4.067000 2.944979 11 C 2.714933 3.227955 3.196494 4.075787 3.490194 12 H 3.508982 4.066077 4.076305 5.032200 4.199374 13 H 2.805556 2.943715 3.488972 4.197154 4.055115 14 C 2.715213 3.228636 2.092844 2.518938 2.446534 15 H 2.806429 2.945115 2.447241 2.595774 3.143277 16 H 3.509177 4.066939 2.519107 2.694647 2.594859 6 7 8 9 10 6 C 0.000000 7 H 1.074036 0.000000 8 H 1.075257 1.804830 0.000000 9 C 2.714814 2.805249 3.508726 0.000000 10 H 3.228045 2.943611 4.066070 1.075720 0.000000 11 C 2.092839 2.446658 2.518854 1.385194 2.116179 12 H 2.519111 2.595516 2.694080 2.128350 2.432468 13 H 2.447290 3.143488 2.596233 2.128222 3.056669 14 C 3.196456 3.489342 4.076077 1.385223 2.116240 15 H 3.489804 4.055128 4.198552 2.128263 3.056680 16 H 4.075887 4.197874 5.032120 2.128278 2.432350 11 12 13 14 15 11 C 0.000000 12 H 1.075228 0.000000 13 H 1.074060 1.805220 0.000000 14 C 2.416034 3.380026 2.709167 0.000000 15 H 2.709344 3.760561 2.560586 1.074059 0.000000 16 H 3.379957 4.250029 3.760456 1.075236 1.805241 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 1.416289 -0.000300 0.291567 2 1 0 1.790294 -0.000672 1.300139 3 6 0 1.015245 1.207998 -0.254239 4 1 0 1.330980 2.124761 0.210566 5 1 0 0.860965 1.281907 -1.314560 6 6 0 1.014770 -1.208138 -0.254858 7 1 0 0.859970 -1.281240 -1.315163 8 1 0 1.330329 -2.125337 0.209198 9 6 0 -1.416102 0.000047 -0.291824 10 1 0 -1.790237 -0.000213 -1.300386 11 6 0 -1.015038 -1.207846 0.254898 12 1 0 -1.331118 -2.124987 -0.208851 13 1 0 -0.860956 -1.279770 1.315412 14 6 0 -1.014874 1.208188 0.254300 15 1 0 -0.861361 1.280815 1.314849 16 1 0 -1.330602 2.125042 -0.210271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710003 3.8911478 2.4174546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1601635524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618525774 A.U. after 10 cycles Convg = 0.6162D-08 -V/T = 2.0019 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 0.001466653 -0.000003026 -0.000045747 2 1 0.000140803 0.000004085 0.000175203 3 6 -0.004652667 0.000073148 0.001327571 4 1 -0.000613803 0.000205945 0.000169338 5 1 -0.000486697 -0.000265143 0.000303837 6 6 -0.004644452 -0.000070187 0.001329741 7 1 -0.000482550 0.000255228 0.000308290 8 1 -0.000610565 -0.000203362 0.000175076 9 6 -0.001503605 0.000005691 -0.000025819 10 1 -0.000104118 0.000003078 -0.000163562 11 6 0.004568226 0.000097672 -0.001299917 12 1 0.000635881 -0.000235816 -0.000148654 13 1 0.000537002 0.000141959 -0.000333218 14 6 0.004569286 -0.000101912 -0.001305893 15 1 0.000545159 -0.000146188 -0.000333070 16 1 0.000635446 0.000238829 -0.000133176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652667 RMS 0.001442791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001009036 RMS 0.000225675 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 --- -0.02312 0.00599 0.01761 0.01879 0.02050 Eigenvalues --- 0.02447 0.03288 0.03755 0.03777 0.03982 Eigenvalues --- 0.04179 0.04182 0.04440 0.04923 0.04940 Eigenvalues --- 0.04959 0.05164 0.05708 0.05935 0.06162 Eigenvalues --- 0.06692 0.06712 0.06762 0.09559 0.10027 Eigenvalues --- 0.10368 0.10474 0.12580 0.24956 0.25161 Eigenvalues --- 0.25235 0.26420 0.27266 0.27781 0.28271 Eigenvalues --- 0.28458 0.31912 0.32482 0.32740 0.33253 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R21 1 0.31292 -0.31288 0.23706 -0.23700 0.23620 R13 R24 R16 R22 R12 1 -0.23611 0.16378 -0.16365 0.16091 -0.16077 RFO step: Lambda0=5.132091453D-11 Lambda=-1.33104237D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00870610 RMS(Int)= 0.00009976 Iteration 2 RMS(Cart)= 0.00007025 RMS(Int)= 0.00006629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00021 0.00000 0.00046 0.00046 2.03321 R2 2.61761 0.00041 0.00000 0.00483 0.00474 2.62235 R3 2.61758 0.00041 0.00000 0.00484 0.00476 2.62233 R4 5.13048 -0.00027 0.00000 -0.05978 -0.05976 5.07072 R5 5.30173 -0.00028 0.00000 -0.03951 -0.03945 5.26228 R6 5.13101 -0.00027 0.00000 -0.05982 -0.05981 5.07120 R7 5.30338 -0.00029 0.00000 -0.03979 -0.03972 5.26366 R8 2.03195 0.00035 0.00000 0.00079 0.00070 2.03265 R9 2.02963 0.00010 0.00000 0.00080 0.00073 2.03035 R10 5.13088 -0.00027 0.00000 -0.06025 -0.06024 5.07064 R11 3.95490 -0.00101 0.00000 -0.09868 -0.09873 3.85617 R12 4.62461 -0.00077 0.00000 -0.06895 -0.06892 4.55569 R13 4.76042 -0.00076 0.00000 -0.07639 -0.07636 4.68406 R14 4.76010 -0.00075 0.00000 -0.07602 -0.07600 4.68410 R15 5.30276 -0.00031 0.00000 -0.04105 -0.04099 5.26177 R16 4.62328 -0.00075 0.00000 -0.06939 -0.06936 4.55392 R17 2.02963 0.00010 0.00000 0.00080 0.00073 2.03036 R18 2.03194 0.00035 0.00000 0.00080 0.00070 2.03264 R19 5.13026 -0.00027 0.00000 -0.06014 -0.06013 5.07013 R20 3.95489 -0.00101 0.00000 -0.09865 -0.09870 3.85619 R21 4.76043 -0.00076 0.00000 -0.07637 -0.07634 4.68409 R22 4.62471 -0.00076 0.00000 -0.06881 -0.06878 4.55593 R23 5.30115 -0.00030 0.00000 -0.04074 -0.04068 5.26047 R24 4.62351 -0.00075 0.00000 -0.06929 -0.06927 4.55424 R25 4.75994 -0.00075 0.00000 -0.07594 -0.07592 4.68403 R26 2.03282 0.00019 0.00000 0.00040 0.00040 2.03322 R27 2.61764 0.00039 0.00000 0.00479 0.00471 2.62235 R28 2.61769 0.00039 0.00000 0.00476 0.00468 2.62237 R29 2.03189 0.00037 0.00000 0.00084 0.00074 2.03263 R30 2.02968 0.00012 0.00000 0.00078 0.00071 2.03039 R31 2.02968 0.00012 0.00000 0.00077 0.00070 2.03038 R32 2.03190 0.00036 0.00000 0.00083 0.00073 2.03263 A1 2.06056 0.00005 0.00000 -0.00023 -0.00025 2.06030 A2 2.06049 0.00005 0.00000 -0.00023 -0.00025 2.06024 A3 1.90063 0.00008 0.00000 0.00248 0.00248 1.90311 A4 1.51065 0.00004 0.00000 -0.00102 -0.00101 1.50965 A5 1.90111 0.00008 0.00000 0.00244 0.00244 1.90355 A6 1.51123 0.00004 0.00000 -0.00107 -0.00106 1.51016 A7 2.11913 -0.00020 0.00000 -0.00652 -0.00676 2.11238 A8 1.69449 -0.00014 0.00000 -0.00602 -0.00601 1.68848 A9 1.88242 -0.00013 0.00000 -0.00700 -0.00704 1.87538 A10 1.69425 -0.00014 0.00000 -0.00598 -0.00597 1.68828 A11 1.88245 -0.00013 0.00000 -0.00699 -0.00703 1.87543 A12 0.92219 0.00014 0.00000 0.01155 0.01160 0.93379 A13 1.02530 0.00015 0.00000 0.01087 0.01089 1.03619 A14 1.02536 0.00015 0.00000 0.01086 0.01088 1.03624 A15 0.94760 0.00012 0.00000 0.00807 0.00807 0.95567 A16 2.08103 -0.00007 0.00000 -0.00482 -0.00499 2.07604 A17 2.08360 -0.00008 0.00000 -0.00580 -0.00595 2.07765 A18 1.44712 0.00013 0.00000 0.00600 0.00599 1.45310 A19 2.18987 0.00033 0.00000 0.01826 0.01838 2.20826 A20 1.99354 0.00005 0.00000 -0.00518 -0.00539 1.98815 A21 2.27607 0.00008 0.00000 0.01452 0.01457 2.29064 A22 1.49336 -0.00006 0.00000 0.00349 0.00345 1.49681 A23 1.52630 -0.00012 0.00000 0.00312 0.00307 1.52937 A24 2.11856 0.00017 0.00000 0.01768 0.01776 2.13632 A25 1.42873 0.00000 0.00000 0.00664 0.00658 1.43531 A26 0.84389 0.00018 0.00000 0.01141 0.01150 0.85539 A27 0.83431 0.00021 0.00000 0.01186 0.01195 0.84627 A28 0.74350 0.00022 0.00000 0.01105 0.01114 0.75464 A29 2.08354 -0.00008 0.00000 -0.00578 -0.00592 2.07762 A30 2.08115 -0.00007 0.00000 -0.00485 -0.00501 2.07614 A31 1.44735 0.00013 0.00000 0.00595 0.00595 1.45329 A32 2.18965 0.00033 0.00000 0.01826 0.01838 2.20803 A33 1.99358 0.00005 0.00000 -0.00521 -0.00542 1.98816 A34 1.42936 0.00000 0.00000 0.00661 0.00655 1.43591 A35 2.11879 0.00017 0.00000 0.01769 0.01777 2.13656 A36 2.27611 0.00008 0.00000 0.01454 0.01460 2.29070 A37 1.52574 -0.00012 0.00000 0.00321 0.00316 1.52890 A38 1.49377 -0.00006 0.00000 0.00348 0.00343 1.49720 A39 0.83441 0.00021 0.00000 0.01184 0.01194 0.84635 A40 0.84394 0.00018 0.00000 0.01140 0.01148 0.85542 A41 0.74348 0.00022 0.00000 0.01104 0.01114 0.75461 A42 0.92227 0.00015 0.00000 0.01168 0.01172 0.93399 A43 1.02593 0.00013 0.00000 0.01099 0.01102 1.03695 A44 1.90131 0.00008 0.00000 0.00219 0.00219 1.90350 A45 1.69432 -0.00014 0.00000 -0.00581 -0.00580 1.68852 A46 1.02589 0.00013 0.00000 0.01100 0.01102 1.03691 A47 0.94874 0.00009 0.00000 0.00815 0.00815 0.95690 A48 1.51139 0.00004 0.00000 -0.00141 -0.00140 1.50998 A49 1.88309 -0.00014 0.00000 -0.00675 -0.00678 1.87631 A50 1.90084 0.00008 0.00000 0.00223 0.00223 1.90306 A51 1.69453 -0.00014 0.00000 -0.00583 -0.00582 1.68871 A52 1.51082 0.00004 0.00000 -0.00136 -0.00135 1.50947 A53 1.88301 -0.00014 0.00000 -0.00674 -0.00677 1.87624 A54 2.06070 0.00006 0.00000 -0.00016 -0.00019 2.06051 A55 2.06075 0.00005 0.00000 -0.00015 -0.00018 2.06057 A56 2.11889 -0.00021 0.00000 -0.00661 -0.00683 2.11206 A57 0.84425 0.00016 0.00000 0.01132 0.01141 0.85566 A58 0.83443 0.00021 0.00000 0.01177 0.01186 0.84629 A59 1.44726 0.00014 0.00000 0.00583 0.00582 1.45308 A60 2.27637 0.00007 0.00000 0.01421 0.01427 2.29063 A61 0.74344 0.00022 0.00000 0.01111 0.01121 0.75465 A62 1.49364 -0.00006 0.00000 0.00327 0.00323 1.49687 A63 2.11961 0.00015 0.00000 0.01806 0.01815 2.13776 A64 2.18960 0.00033 0.00000 0.01803 0.01814 2.20774 A65 1.52598 -0.00013 0.00000 0.00299 0.00295 1.52893 A66 1.43028 -0.00003 0.00000 0.00682 0.00678 1.43706 A67 2.08111 -0.00007 0.00000 -0.00483 -0.00499 2.07612 A68 2.08248 -0.00003 0.00000 -0.00543 -0.00560 2.07688 A69 1.99425 0.00000 0.00000 -0.00552 -0.00571 1.98854 A70 0.83434 0.00021 0.00000 0.01178 0.01187 0.84621 A71 0.84423 0.00016 0.00000 0.01132 0.01141 0.85564 A72 1.44706 0.00014 0.00000 0.00585 0.00584 1.45290 A73 2.27623 0.00007 0.00000 0.01423 0.01428 2.29051 A74 0.74344 0.00022 0.00000 0.01114 0.01123 0.75467 A75 2.18984 0.00033 0.00000 0.01801 0.01812 2.20796 A76 1.42976 -0.00003 0.00000 0.00681 0.00677 1.43653 A77 1.52646 -0.00013 0.00000 0.00293 0.00289 1.52935 A78 2.11948 0.00015 0.00000 0.01802 0.01811 2.13759 A79 1.49310 -0.00005 0.00000 0.00334 0.00330 1.49640 A80 2.08250 -0.00003 0.00000 -0.00543 -0.00560 2.07690 A81 2.08094 -0.00007 0.00000 -0.00478 -0.00494 2.07600 A82 1.99428 0.00000 0.00000 -0.00553 -0.00572 1.98856 D1 0.29475 0.00012 0.00000 0.02054 0.02052 0.31527 D2 2.89042 -0.00008 0.00000 -0.01273 -0.01269 2.87774 D3 -2.02245 -0.00003 0.00000 0.00094 0.00094 -2.02151 D4 -1.61891 0.00009 0.00000 0.00500 0.00500 -1.61390 D5 3.11943 -0.00020 0.00000 -0.00443 -0.00438 3.11505 D6 -0.56808 -0.00040 0.00000 -0.03770 -0.03759 -0.60567 D7 0.80223 -0.00035 0.00000 -0.02402 -0.02396 0.77827 D8 1.20577 -0.00023 0.00000 -0.01996 -0.01990 1.18588 D9 2.31684 0.00015 0.00000 0.01950 0.01949 2.33633 D10 -1.37067 -0.00005 0.00000 -0.01377 -0.01372 -1.38439 D11 -0.00036 0.00000 0.00000 -0.00009 -0.00009 -0.00045 D12 0.40318 0.00012 0.00000 0.00396 0.00397 0.40716 D13 1.96587 0.00012 0.00000 0.01526 0.01524 1.98110 D14 -1.72164 -0.00009 0.00000 -0.01801 -0.01798 -1.73962 D15 -0.35133 -0.00004 0.00000 -0.00433 -0.00435 -0.35568 D16 0.05221 0.00009 0.00000 -0.00028 -0.00028 0.05193 D17 -2.89098 0.00008 0.00000 0.01284 0.01280 -2.87818 D18 -0.29507 -0.00012 0.00000 -0.02051 -0.02050 -0.31556 D19 2.02237 0.00003 0.00000 -0.00093 -0.00092 2.02145 D20 1.61767 -0.00009 0.00000 -0.00488 -0.00488 1.61279 D21 0.56752 0.00040 0.00000 0.03780 0.03770 0.60521 D22 -3.11976 0.00020 0.00000 0.00445 0.00440 -3.11536 D23 -0.80232 0.00035 0.00000 0.02404 0.02398 -0.77834 D24 -1.20703 0.00023 0.00000 0.02009 0.02002 -1.18700 D25 1.36972 0.00005 0.00000 0.01391 0.01386 1.38357 D26 -2.31756 -0.00015 0.00000 -0.01945 -0.01944 -2.33700 D27 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 D28 -0.40482 -0.00012 0.00000 -0.00381 -0.00382 -0.40864 D29 1.72041 0.00009 0.00000 0.01818 0.01814 1.73855 D30 -1.96687 -0.00012 0.00000 -0.01517 -0.01515 -1.98202 D31 0.35057 0.00004 0.00000 0.00441 0.00443 0.35499 D32 -0.05413 -0.00008 0.00000 0.00046 0.00047 -0.05367 D33 -2.46267 -0.00004 0.00000 0.00034 0.00035 -2.46232 D34 -1.44300 0.00009 0.00000 0.00470 0.00477 -1.43823 D35 2.14624 0.00002 0.00000 -0.00211 -0.00214 2.14410 D36 -1.99477 0.00009 0.00000 0.00238 0.00239 -1.99237 D37 1.67499 -0.00006 0.00000 0.00262 0.00265 1.67764 D38 2.69466 0.00007 0.00000 0.00698 0.00707 2.70173 D39 0.00071 0.00000 0.00000 0.00017 0.00017 0.00088 D40 2.14290 0.00006 0.00000 0.00466 0.00470 2.14759 D41 2.07820 -0.00012 0.00000 -0.00350 -0.00353 2.07467 D42 3.09787 0.00001 0.00000 0.00086 0.00089 3.09875 D43 0.40391 -0.00005 0.00000 -0.00595 -0.00601 0.39790 D44 2.54610 0.00001 0.00000 -0.00146 -0.00148 2.54461 D45 2.53495 -0.00011 0.00000 -0.00227 -0.00229 2.53266 D46 -2.72857 0.00002 0.00000 0.00209 0.00213 -2.72644 D47 0.86067 -0.00004 0.00000 -0.00472 -0.00478 0.85589 D48 3.00285 0.00002 0.00000 -0.00023 -0.00025 3.00261 D49 1.44267 -0.00009 0.00000 -0.00468 -0.00475 1.43792 D50 2.46239 0.00004 0.00000 -0.00029 -0.00030 2.46208 D51 -2.14527 -0.00003 0.00000 0.00200 0.00203 -2.14325 D52 1.99620 -0.00009 0.00000 -0.00257 -0.00258 1.99362 D53 -2.69500 -0.00007 0.00000 -0.00695 -0.00705 -2.70205 D54 -1.67529 0.00007 0.00000 -0.00257 -0.00260 -1.67789 D55 0.00024 0.00000 0.00000 -0.00027 -0.00027 -0.00003 D56 -2.14147 -0.00007 0.00000 -0.00484 -0.00488 -2.14635 D57 -3.09916 -0.00001 0.00000 -0.00074 -0.00076 -3.09992 D58 -2.07944 0.00012 0.00000 0.00365 0.00368 -2.07576 D59 -0.40392 0.00005 0.00000 0.00594 0.00601 -0.39791 D60 -2.54563 -0.00001 0.00000 0.00138 0.00140 -2.54423 D61 2.72717 -0.00002 0.00000 -0.00196 -0.00199 2.72518 D62 -2.53629 0.00011 0.00000 0.00243 0.00245 -2.53384 D63 -0.86077 0.00004 0.00000 0.00472 0.00478 -0.85599 D64 -3.00248 -0.00002 0.00000 0.00016 0.00017 -3.00231 D65 -0.40364 0.00005 0.00000 0.00620 0.00627 -0.39737 D66 -0.86027 0.00004 0.00000 0.00492 0.00498 -0.85529 D67 -2.14514 -0.00002 0.00000 0.00238 0.00241 -2.14273 D68 0.00071 0.00000 0.00000 0.00017 0.00017 0.00088 D69 -2.54546 0.00000 0.00000 0.00144 0.00146 -2.54400 D70 -3.00209 -0.00002 0.00000 0.00016 0.00017 -3.00191 D71 1.99622 -0.00008 0.00000 -0.00238 -0.00239 1.99383 D72 -2.14111 -0.00006 0.00000 -0.00460 -0.00464 -2.14575 D73 -2.07889 0.00011 0.00000 0.00355 0.00358 -2.07531 D74 -2.53551 0.00009 0.00000 0.00227 0.00229 -2.53322 D75 2.46279 0.00003 0.00000 -0.00027 -0.00028 2.46252 D76 -1.67454 0.00006 0.00000 -0.00248 -0.00252 -1.67706 D77 -3.09888 -0.00001 0.00000 -0.00063 -0.00065 -3.09953 D78 2.72768 -0.00003 0.00000 -0.00191 -0.00194 2.72574 D79 1.44281 -0.00009 0.00000 -0.00445 -0.00451 1.43830 D80 -2.69452 -0.00007 0.00000 -0.00666 -0.00676 -2.70128 D81 2.01944 0.00013 0.00000 0.00352 0.00355 2.02299 D82 0.92379 -0.00025 0.00000 -0.01287 -0.01299 0.91080 D83 0.40363 -0.00005 0.00000 -0.00620 -0.00627 0.39737 D84 0.86015 -0.00004 0.00000 -0.00490 -0.00496 0.85519 D85 2.14608 0.00002 0.00000 -0.00247 -0.00250 2.14358 D86 0.00024 0.00000 0.00000 -0.00027 -0.00027 -0.00003 D87 2.54585 0.00000 0.00000 -0.00149 -0.00151 2.54434 D88 3.00237 0.00002 0.00000 -0.00019 -0.00020 3.00217 D89 -1.99489 0.00008 0.00000 0.00225 0.00226 -1.99263 D90 2.14246 0.00005 0.00000 0.00444 0.00448 2.14694 D91 3.09754 0.00002 0.00000 0.00077 0.00080 3.09833 D92 -2.72913 0.00003 0.00000 0.00207 0.00211 -2.72702 D93 -1.44320 0.00009 0.00000 0.00451 0.00457 -1.43863 D94 2.69414 0.00007 0.00000 0.00670 0.00679 2.70094 D95 2.07765 -0.00011 0.00000 -0.00341 -0.00344 2.07420 D96 2.53416 -0.00009 0.00000 -0.00211 -0.00213 2.53203 D97 -2.46309 -0.00003 0.00000 0.00032 0.00033 -2.46276 D98 1.67425 -0.00005 0.00000 0.00252 0.00255 1.67680 D99 -2.02054 -0.00013 0.00000 -0.00338 -0.00341 -2.02395 D100 -0.92285 0.00024 0.00000 0.01276 0.01288 -0.90997 D101 -0.00036 0.00000 0.00000 -0.00009 -0.00009 -0.00045 D102 -0.40502 -0.00012 0.00000 -0.00408 -0.00409 -0.40911 D103 -2.31804 -0.00015 0.00000 -0.01921 -0.01920 -2.33724 D104 1.36990 0.00005 0.00000 0.01405 0.01400 1.38390 D105 0.35007 0.00004 0.00000 0.00426 0.00427 0.35434 D106 -0.05458 -0.00008 0.00000 0.00027 0.00027 -0.05431 D107 -1.96760 -0.00011 0.00000 -0.01486 -0.01484 -1.98244 D108 1.72033 0.00009 0.00000 0.01840 0.01837 1.73869 D109 2.02250 0.00002 0.00000 -0.00132 -0.00132 2.02118 D110 1.61785 -0.00010 0.00000 -0.00532 -0.00532 1.61253 D111 -0.29517 -0.00013 0.00000 -0.02044 -0.02043 -0.31560 D112 -2.89043 0.00008 0.00000 0.01282 0.01277 -2.87765 D113 -0.80278 0.00035 0.00000 0.02347 0.02342 -0.77937 D114 -1.20744 0.00023 0.00000 0.01948 0.01942 -1.18802 D115 -3.12045 0.00020 0.00000 0.00435 0.00430 -3.11615 D116 0.56748 0.00041 0.00000 0.03761 0.03751 0.60498 D117 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 D118 0.40342 0.00013 0.00000 0.00422 0.00422 0.40764 D119 -1.37095 -0.00005 0.00000 -0.01388 -0.01383 -1.38478 D120 2.31721 0.00015 0.00000 0.01930 0.01929 2.33650 D121 -0.35084 -0.00004 0.00000 -0.00418 -0.00419 -0.35503 D122 0.05270 0.00008 0.00000 -0.00010 -0.00010 0.05260 D123 -1.72167 -0.00009 0.00000 -0.01819 -0.01816 -1.73983 D124 1.96649 0.00011 0.00000 0.01498 0.01496 1.98145 D125 -2.02257 -0.00002 0.00000 0.00133 0.00133 -2.02124 D126 -1.61903 0.00010 0.00000 0.00541 0.00541 -1.61362 D127 2.88978 -0.00007 0.00000 -0.01268 -0.01264 2.87715 D128 0.29476 0.00013 0.00000 0.02049 0.02048 0.31524 D129 0.80270 -0.00035 0.00000 -0.02346 -0.02341 0.77929 D130 1.20624 -0.00023 0.00000 -0.01938 -0.01932 1.18692 D131 -0.56813 -0.00040 0.00000 -0.03748 -0.03738 -0.60550 D132 3.12003 -0.00020 0.00000 -0.00430 -0.00426 3.11577 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048336 0.001800 NO RMS Displacement 0.008706 0.001200 NO Predicted change in Energy=-7.030809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403650 -0.000307 0.305277 2 1 0 1.769420 -0.000654 1.317122 3 6 0 0.992071 1.207868 -0.239330 4 1 0 1.311671 2.123998 0.224936 5 1 0 0.858613 1.282053 -1.302841 6 6 0 0.991584 -1.208050 -0.239893 7 1 0 0.857695 -1.281529 -1.303403 8 1 0 1.310990 -2.124586 0.223698 9 6 0 -1.403096 0.000108 -0.305735 10 1 0 -1.768597 -0.000118 -1.317682 11 6 0 -0.991800 -1.207660 0.239977 12 1 0 -1.311555 -2.124178 -0.223389 13 1 0 -0.858963 -1.280223 1.303698 14 6 0 -0.991565 1.208053 0.239444 15 1 0 -0.859174 1.281225 1.303174 16 1 0 -1.310921 2.124356 -0.224630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075926 0.000000 3 C 1.387689 2.118334 0.000000 4 H 2.127813 2.432396 1.075631 0.000000 5 H 2.127806 3.055996 1.074416 1.802286 0.000000 6 C 1.387678 2.118284 2.415918 3.379507 2.710748 7 H 2.127780 3.055983 2.710610 3.760256 2.563582 8 H 2.127863 2.432452 3.379549 4.248585 3.760340 9 C 2.872484 3.563499 2.683267 3.487475 2.784409 10 H 3.563306 4.411322 3.200526 4.047171 2.923426 11 C 2.683309 3.200224 3.162318 4.050450 3.464533 12 H 3.487500 4.046595 4.050862 5.012914 4.180581 13 H 2.784680 2.923332 3.463793 4.179007 4.038487 14 C 2.683565 3.200843 2.040597 2.478721 2.409829 15 H 2.785408 2.924537 2.410770 2.566209 3.121236 16 H 3.487677 4.047365 2.478697 2.660845 2.564935 6 7 8 9 10 6 C 0.000000 7 H 1.074420 0.000000 8 H 1.075628 1.802292 0.000000 9 C 2.682997 2.783723 3.487246 0.000000 10 H 3.199895 2.922265 4.046365 1.075931 0.000000 11 C 2.040609 2.410002 2.478681 1.387685 2.118461 12 H 2.478711 2.565567 2.660381 2.127852 2.432694 13 H 2.410893 3.121521 2.566718 2.127347 3.055772 14 C 3.162308 3.463835 4.050739 1.387699 2.118513 15 H 3.464513 4.038514 4.180243 2.127370 3.055778 16 H 4.050517 4.179318 5.012876 2.127793 2.432616 11 12 13 14 15 11 C 0.000000 12 H 1.075619 0.000000 13 H 1.074436 1.802524 0.000000 14 C 2.415713 3.379404 2.709564 0.000000 15 H 2.709710 3.759231 2.561448 1.074432 0.000000 16 H 3.379353 4.248535 3.759151 1.075623 1.802534 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 1.408235 -0.000186 0.282938 2 1 0 1.790050 -0.000496 1.288838 3 6 0 0.987937 1.207950 -0.255057 4 1 0 1.314794 2.124111 0.204066 5 1 0 0.837576 1.282119 -1.316312 6 6 0 0.987663 -1.207968 -0.255609 7 1 0 0.836886 -1.281463 -1.316855 8 1 0 1.314485 -2.124474 0.202845 9 6 0 -1.407873 -0.000031 -0.283364 10 1 0 -1.789420 -0.000294 -1.289370 11 6 0 -0.987839 -1.207760 0.255741 12 1 0 -1.314837 -2.124309 -0.202480 13 1 0 -0.838096 -1.280308 1.317215 14 6 0 -0.987835 1.207953 0.255200 15 1 0 -0.838552 1.281141 1.316691 16 1 0 -1.314615 2.124226 -0.203737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782134 4.0034709 2.4588577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3597036060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619203703 A.U. after 10 cycles Convg = 0.6605D-08 -V/T = 2.0017 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 0.001821242 -0.000002572 0.000504614 2 1 0.000214860 0.000003555 -0.000029124 3 6 -0.001343204 -0.000285065 0.000197856 4 1 -0.000580325 0.000267264 0.000207209 5 1 -0.000286864 -0.000113509 0.000251028 6 6 -0.001338734 0.000285015 0.000205906 7 1 -0.000288055 0.000107670 0.000255428 8 1 -0.000578297 -0.000264210 0.000213818 9 6 -0.001892843 -0.000000214 -0.000483530 10 1 -0.000183836 0.000003418 0.000025283 11 6 0.001271632 0.000374529 -0.000213467 12 1 0.000598491 -0.000279505 -0.000197086 13 1 0.000356167 0.000038902 -0.000272603 14 6 0.001273859 -0.000375150 -0.000210187 15 1 0.000358476 -0.000042808 -0.000268983 16 1 0.000597431 0.000282681 -0.000186163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892843 RMS 0.000603665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370087 RMS 0.000122608 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 --- -0.02297 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03251 0.03719 0.03735 0.04006 Eigenvalues --- 0.04165 0.04189 0.04434 0.04886 0.04950 Eigenvalues --- 0.04972 0.05183 0.05762 0.05968 0.06133 Eigenvalues --- 0.06762 0.06791 0.06805 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12734 0.24784 0.24990 Eigenvalues --- 0.25031 0.26266 0.27029 0.27571 0.28034 Eigenvalues --- 0.28280 0.31760 0.32355 0.32546 0.33115 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R21 1 0.31362 -0.31359 0.23671 -0.23666 0.23583 R13 R24 R16 R22 R12 1 -0.23574 0.16372 -0.16359 0.16088 -0.16074 RFO step: Lambda0=1.131312405D-11 Lambda=-1.62224450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394338 RMS(Int)= 0.00002297 Iteration 2 RMS(Cart)= 0.00001423 RMS(Int)= 0.00001591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00005 0.00000 0.00013 0.00013 2.03333 R2 2.62235 0.00019 0.00000 0.00278 0.00278 2.62513 R3 2.62233 0.00019 0.00000 0.00278 0.00278 2.62511 R4 5.07072 0.00016 0.00000 -0.02089 -0.02088 5.04983 R5 5.26228 -0.00004 0.00000 -0.01686 -0.01684 5.24545 R6 5.07120 0.00016 0.00000 -0.02094 -0.02094 5.05026 R7 5.26366 -0.00004 0.00000 -0.01706 -0.01704 5.24662 R8 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R9 2.03035 -0.00003 0.00000 0.00002 0.00000 2.03036 R10 5.07064 0.00017 0.00000 -0.02103 -0.02103 5.04961 R11 3.85617 -0.00027 0.00000 -0.04086 -0.04088 3.81529 R12 4.55569 -0.00037 0.00000 -0.03243 -0.03242 4.52327 R13 4.68406 -0.00031 0.00000 -0.03427 -0.03427 4.64979 R14 4.68410 -0.00029 0.00000 -0.03398 -0.03398 4.65013 R15 5.26177 -0.00005 0.00000 -0.01726 -0.01724 5.24453 R16 4.55392 -0.00035 0.00000 -0.03220 -0.03219 4.52172 R17 2.03036 -0.00003 0.00000 0.00002 0.00000 2.03036 R18 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R19 5.07013 0.00017 0.00000 -0.02094 -0.02095 5.04918 R20 3.85619 -0.00027 0.00000 -0.04085 -0.04087 3.81533 R21 4.68409 -0.00031 0.00000 -0.03426 -0.03426 4.64983 R22 4.55593 -0.00037 0.00000 -0.03240 -0.03240 4.52353 R23 5.26047 -0.00005 0.00000 -0.01706 -0.01704 5.24344 R24 4.55424 -0.00035 0.00000 -0.03221 -0.03220 4.52204 R25 4.68403 -0.00029 0.00000 -0.03393 -0.03393 4.65010 R26 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62235 0.00017 0.00000 0.00273 0.00273 2.62507 R28 2.62237 0.00017 0.00000 0.00272 0.00272 2.62509 R29 2.03263 0.00023 0.00000 0.00042 0.00040 2.03302 R30 2.03039 -0.00001 0.00000 0.00000 -0.00002 2.03037 R31 2.03038 -0.00001 0.00000 0.00000 -0.00002 2.03036 R32 2.03263 0.00023 0.00000 0.00042 0.00039 2.03303 A1 2.06030 0.00009 0.00000 0.00037 0.00036 2.06067 A2 2.06024 0.00009 0.00000 0.00038 0.00037 2.06061 A3 1.90311 0.00009 0.00000 0.00197 0.00197 1.90508 A4 1.50965 0.00009 0.00000 0.00063 0.00063 1.51028 A5 1.90355 0.00009 0.00000 0.00191 0.00192 1.90546 A6 1.51016 0.00009 0.00000 0.00056 0.00056 1.51073 A7 2.11238 -0.00025 0.00000 -0.00459 -0.00465 2.10773 A8 1.68848 -0.00019 0.00000 -0.00449 -0.00449 1.68399 A9 1.87538 -0.00016 0.00000 -0.00477 -0.00478 1.87060 A10 1.68828 -0.00019 0.00000 -0.00445 -0.00446 1.68383 A11 1.87543 -0.00016 0.00000 -0.00476 -0.00477 1.87065 A12 0.93379 -0.00004 0.00000 0.00391 0.00391 0.93770 A13 1.03619 -0.00001 0.00000 0.00389 0.00389 1.04008 A14 1.03624 -0.00001 0.00000 0.00389 0.00388 1.04012 A15 0.95567 0.00002 0.00000 0.00302 0.00302 0.95869 A16 2.07604 -0.00007 0.00000 -0.00136 -0.00139 2.07464 A17 2.07765 0.00003 0.00000 -0.00268 -0.00270 2.07495 A18 1.45310 0.00019 0.00000 0.00447 0.00448 1.45758 A19 2.20826 0.00023 0.00000 0.00980 0.00983 2.21808 A20 1.98815 0.00005 0.00000 -0.00195 -0.00197 1.98618 A21 2.29064 -0.00011 0.00000 0.00402 0.00402 2.29466 A22 1.49681 -0.00013 0.00000 0.00019 0.00017 1.49698 A23 1.52937 -0.00017 0.00000 -0.00130 -0.00131 1.52806 A24 2.13632 -0.00001 0.00000 0.00596 0.00598 2.14230 A25 1.43531 -0.00009 0.00000 0.00122 0.00120 1.43652 A26 0.85539 0.00006 0.00000 0.00475 0.00477 0.86015 A27 0.84627 0.00006 0.00000 0.00516 0.00518 0.85144 A28 0.75464 0.00010 0.00000 0.00525 0.00527 0.75991 A29 2.07762 0.00003 0.00000 -0.00267 -0.00269 2.07493 A30 2.07614 -0.00007 0.00000 -0.00137 -0.00140 2.07473 A31 1.45329 0.00019 0.00000 0.00444 0.00445 1.45774 A32 2.20803 0.00023 0.00000 0.00981 0.00984 2.21787 A33 1.98816 0.00005 0.00000 -0.00196 -0.00199 1.98617 A34 1.43591 -0.00009 0.00000 0.00115 0.00114 1.43705 A35 2.13656 -0.00001 0.00000 0.00593 0.00595 2.14251 A36 2.29070 -0.00011 0.00000 0.00403 0.00403 2.29473 A37 1.52890 -0.00016 0.00000 -0.00122 -0.00123 1.52766 A38 1.49720 -0.00013 0.00000 0.00016 0.00015 1.49735 A39 0.84635 0.00006 0.00000 0.00515 0.00516 0.85151 A40 0.85542 0.00006 0.00000 0.00474 0.00476 0.86018 A41 0.75461 0.00010 0.00000 0.00524 0.00527 0.75989 A42 0.93399 -0.00003 0.00000 0.00393 0.00393 0.93792 A43 1.03695 -0.00003 0.00000 0.00378 0.00378 1.04073 A44 1.90350 0.00008 0.00000 0.00173 0.00173 1.90523 A45 1.68852 -0.00019 0.00000 -0.00442 -0.00442 1.68410 A46 1.03691 -0.00003 0.00000 0.00378 0.00378 1.04069 A47 0.95690 -0.00001 0.00000 0.00274 0.00274 0.95964 A48 1.50998 0.00009 0.00000 0.00036 0.00036 1.51034 A49 1.87631 -0.00018 0.00000 -0.00485 -0.00486 1.87145 A50 1.90306 0.00008 0.00000 0.00178 0.00178 1.90485 A51 1.68871 -0.00019 0.00000 -0.00444 -0.00444 1.68427 A52 1.50947 0.00009 0.00000 0.00042 0.00042 1.50990 A53 1.87624 -0.00018 0.00000 -0.00484 -0.00485 1.87139 A54 2.06051 0.00009 0.00000 0.00033 0.00033 2.06083 A55 2.06057 0.00009 0.00000 0.00033 0.00032 2.06089 A56 2.11206 -0.00025 0.00000 -0.00454 -0.00460 2.10746 A57 0.85566 0.00005 0.00000 0.00463 0.00465 0.86031 A58 0.84629 0.00006 0.00000 0.00511 0.00513 0.85142 A59 1.45308 0.00020 0.00000 0.00443 0.00443 1.45751 A60 2.29063 -0.00011 0.00000 0.00382 0.00382 2.29445 A61 0.75465 0.00010 0.00000 0.00526 0.00529 0.75994 A62 1.49687 -0.00012 0.00000 0.00009 0.00008 1.49695 A63 2.13776 -0.00004 0.00000 0.00581 0.00583 2.14359 A64 2.20774 0.00024 0.00000 0.00974 0.00977 2.21751 A65 1.52893 -0.00017 0.00000 -0.00139 -0.00140 1.52753 A66 1.43706 -0.00012 0.00000 0.00097 0.00095 1.43801 A67 2.07612 -0.00007 0.00000 -0.00134 -0.00137 2.07475 A68 2.07688 0.00008 0.00000 -0.00228 -0.00230 2.07458 A69 1.98854 0.00001 0.00000 -0.00221 -0.00223 1.98631 A70 0.84621 0.00007 0.00000 0.00512 0.00514 0.85135 A71 0.85564 0.00005 0.00000 0.00464 0.00465 0.86029 A72 1.45290 0.00020 0.00000 0.00445 0.00445 1.45735 A73 2.29051 -0.00011 0.00000 0.00383 0.00383 2.29434 A74 0.75467 0.00010 0.00000 0.00527 0.00530 0.75996 A75 2.20796 0.00024 0.00000 0.00972 0.00975 2.21771 A76 1.43653 -0.00012 0.00000 0.00101 0.00099 1.43752 A77 1.52935 -0.00017 0.00000 -0.00144 -0.00145 1.52790 A78 2.13759 -0.00004 0.00000 0.00581 0.00583 2.14342 A79 1.49640 -0.00011 0.00000 0.00015 0.00014 1.49654 A80 2.07690 0.00008 0.00000 -0.00228 -0.00230 2.07460 A81 2.07600 -0.00007 0.00000 -0.00131 -0.00134 2.07466 A82 1.98856 0.00001 0.00000 -0.00222 -0.00224 1.98632 D1 0.31527 -0.00004 0.00000 0.00768 0.00768 0.32295 D2 2.87774 0.00000 0.00000 -0.00409 -0.00408 2.87365 D3 -2.02151 -0.00001 0.00000 0.00043 0.00043 -2.02108 D4 -1.61390 0.00007 0.00000 0.00251 0.00251 -1.61140 D5 3.11505 -0.00024 0.00000 -0.00483 -0.00480 3.11025 D6 -0.60567 -0.00020 0.00000 -0.01660 -0.01657 -0.62224 D7 0.77827 -0.00021 0.00000 -0.01208 -0.01205 0.76622 D8 1.18588 -0.00012 0.00000 -0.01000 -0.00998 1.17590 D9 2.33633 -0.00003 0.00000 0.00727 0.00727 2.34360 D10 -1.38439 0.00001 0.00000 -0.00450 -0.00449 -1.38888 D11 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D12 0.40716 0.00009 0.00000 0.00210 0.00210 0.40925 D13 1.98110 0.00001 0.00000 0.00586 0.00586 1.98697 D14 -1.73962 0.00005 0.00000 -0.00591 -0.00590 -1.74552 D15 -0.35568 0.00004 0.00000 -0.00138 -0.00139 -0.35707 D16 0.05193 0.00012 0.00000 0.00069 0.00069 0.05262 D17 -2.87818 0.00000 0.00000 0.00416 0.00415 -2.87403 D18 -0.31556 0.00004 0.00000 -0.00765 -0.00766 -0.32322 D19 2.02145 0.00001 0.00000 -0.00042 -0.00042 2.02103 D20 1.61279 -0.00007 0.00000 -0.00237 -0.00237 1.61042 D21 0.60521 0.00020 0.00000 0.01667 0.01663 0.62185 D22 -3.11536 0.00024 0.00000 0.00486 0.00482 -3.11053 D23 -0.77834 0.00021 0.00000 0.01209 0.01206 -0.76628 D24 -1.18700 0.00012 0.00000 0.01014 0.01012 -1.17689 D25 1.38357 -0.00001 0.00000 0.00460 0.00460 1.38817 D26 -2.33700 0.00003 0.00000 -0.00721 -0.00721 -2.34421 D27 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D28 -0.40864 -0.00009 0.00000 -0.00192 -0.00192 -0.41056 D29 1.73855 -0.00005 0.00000 0.00605 0.00604 1.74460 D30 -1.98202 -0.00001 0.00000 -0.00577 -0.00577 -1.98778 D31 0.35499 -0.00003 0.00000 0.00147 0.00147 0.35647 D32 -0.05367 -0.00012 0.00000 -0.00048 -0.00047 -0.05414 D33 -2.46232 -0.00004 0.00000 -0.00040 -0.00040 -2.46271 D34 -1.43823 0.00005 0.00000 0.00227 0.00229 -1.43594 D35 2.14410 0.00004 0.00000 -0.00110 -0.00111 2.14299 D36 -1.99237 0.00009 0.00000 0.00295 0.00296 -1.98941 D37 1.67764 -0.00008 0.00000 0.00066 0.00067 1.67831 D38 2.70173 0.00001 0.00000 0.00333 0.00336 2.70509 D39 0.00088 0.00000 0.00000 -0.00005 -0.00005 0.00083 D40 2.14759 0.00005 0.00000 0.00401 0.00402 2.15161 D41 2.07467 -0.00008 0.00000 -0.00231 -0.00232 2.07235 D42 3.09875 0.00001 0.00000 0.00036 0.00037 3.09912 D43 0.39790 0.00000 0.00000 -0.00302 -0.00304 0.39486 D44 2.54461 0.00005 0.00000 0.00103 0.00103 2.54565 D45 2.53266 -0.00009 0.00000 -0.00177 -0.00177 2.53089 D46 -2.72644 0.00000 0.00000 0.00090 0.00092 -2.72552 D47 0.85589 -0.00001 0.00000 -0.00248 -0.00249 0.85340 D48 3.00261 0.00004 0.00000 0.00158 0.00158 3.00419 D49 1.43792 -0.00005 0.00000 -0.00225 -0.00227 1.43566 D50 2.46208 0.00004 0.00000 0.00043 0.00043 2.46251 D51 -2.14325 -0.00004 0.00000 0.00099 0.00100 -2.14224 D52 1.99362 -0.00009 0.00000 -0.00312 -0.00313 1.99049 D53 -2.70205 -0.00001 0.00000 -0.00330 -0.00333 -2.70538 D54 -1.67789 0.00008 0.00000 -0.00062 -0.00063 -1.67852 D55 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D56 -2.14635 -0.00005 0.00000 -0.00417 -0.00419 -2.15054 D57 -3.09992 -0.00001 0.00000 -0.00022 -0.00023 -3.10015 D58 -2.07576 0.00009 0.00000 0.00246 0.00246 -2.07330 D59 -0.39791 0.00000 0.00000 0.00302 0.00304 -0.39487 D60 -2.54423 -0.00005 0.00000 -0.00109 -0.00109 -2.54532 D61 2.72518 0.00000 0.00000 -0.00075 -0.00077 2.72441 D62 -2.53384 0.00009 0.00000 0.00192 0.00193 -2.53192 D63 -0.85599 0.00001 0.00000 0.00249 0.00250 -0.85349 D64 -3.00231 -0.00004 0.00000 -0.00163 -0.00163 -3.00394 D65 -0.39737 0.00000 0.00000 0.00303 0.00305 -0.39433 D66 -0.85529 0.00000 0.00000 0.00241 0.00243 -0.85286 D67 -2.14273 -0.00004 0.00000 0.00110 0.00111 -2.14162 D68 0.00088 0.00000 0.00000 -0.00005 -0.00005 0.00083 D69 -2.54400 -0.00004 0.00000 -0.00113 -0.00112 -2.54512 D70 -3.00191 -0.00004 0.00000 -0.00174 -0.00174 -3.00365 D71 1.99383 -0.00008 0.00000 -0.00305 -0.00306 1.99077 D72 -2.14575 -0.00005 0.00000 -0.00420 -0.00422 -2.14997 D73 -2.07531 0.00008 0.00000 0.00229 0.00229 -2.07301 D74 -2.53322 0.00008 0.00000 0.00168 0.00168 -2.53154 D75 2.46252 0.00003 0.00000 0.00036 0.00036 2.46288 D76 -1.67706 0.00007 0.00000 -0.00079 -0.00080 -1.67786 D77 -3.09953 -0.00001 0.00000 -0.00027 -0.00029 -3.09982 D78 2.72574 -0.00001 0.00000 -0.00088 -0.00090 2.72484 D79 1.43830 -0.00005 0.00000 -0.00220 -0.00222 1.43608 D80 -2.70128 -0.00001 0.00000 -0.00335 -0.00338 -2.70466 D81 2.02299 0.00011 0.00000 0.00276 0.00276 2.02575 D82 0.91080 -0.00012 0.00000 -0.00588 -0.00589 0.90491 D83 0.39737 0.00000 0.00000 -0.00303 -0.00304 0.39432 D84 0.85519 0.00000 0.00000 -0.00240 -0.00241 0.85278 D85 2.14358 0.00004 0.00000 -0.00121 -0.00122 2.14236 D86 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D87 2.54434 0.00004 0.00000 0.00109 0.00109 2.54543 D88 3.00217 0.00004 0.00000 0.00172 0.00172 3.00388 D89 -1.99263 0.00008 0.00000 0.00291 0.00291 -1.98972 D90 2.14694 0.00004 0.00000 0.00405 0.00407 2.15101 D91 3.09833 0.00001 0.00000 0.00042 0.00044 3.09877 D92 -2.72702 0.00001 0.00000 0.00105 0.00107 -2.72596 D93 -1.43863 0.00005 0.00000 0.00224 0.00226 -1.43637 D94 2.70094 0.00001 0.00000 0.00339 0.00342 2.70436 D95 2.07420 -0.00007 0.00000 -0.00215 -0.00215 2.07205 D96 2.53203 -0.00008 0.00000 -0.00152 -0.00152 2.53051 D97 -2.46276 -0.00003 0.00000 -0.00033 -0.00033 -2.46309 D98 1.67680 -0.00007 0.00000 0.00082 0.00083 1.67764 D99 -2.02395 -0.00011 0.00000 -0.00263 -0.00263 -2.02659 D100 -0.90997 0.00012 0.00000 0.00577 0.00578 -0.90418 D101 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D102 -0.40911 -0.00009 0.00000 -0.00196 -0.00196 -0.41106 D103 -2.33724 0.00003 0.00000 -0.00696 -0.00696 -2.34420 D104 1.38390 -0.00002 0.00000 0.00459 0.00459 1.38848 D105 0.35434 -0.00003 0.00000 0.00155 0.00156 0.35590 D106 -0.05431 -0.00012 0.00000 -0.00043 -0.00042 -0.05473 D107 -1.98244 0.00000 0.00000 -0.00543 -0.00543 -1.98787 D108 1.73869 -0.00005 0.00000 0.00612 0.00612 1.74481 D109 2.02118 0.00001 0.00000 -0.00064 -0.00065 2.02054 D110 1.61253 -0.00008 0.00000 -0.00262 -0.00262 1.60991 D111 -0.31560 0.00004 0.00000 -0.00763 -0.00763 -0.32323 D112 -2.87765 -0.00001 0.00000 0.00392 0.00392 -2.87374 D113 -0.77937 0.00022 0.00000 0.01204 0.01201 -0.76735 D114 -1.18802 0.00012 0.00000 0.01006 0.01003 -1.17798 D115 -3.11615 0.00025 0.00000 0.00506 0.00503 -3.11112 D116 0.60498 0.00020 0.00000 0.01661 0.01658 0.62156 D117 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D118 0.40764 0.00009 0.00000 0.00212 0.00212 0.40976 D119 -1.38478 0.00002 0.00000 -0.00445 -0.00445 -1.38923 D120 2.33650 -0.00003 0.00000 0.00705 0.00706 2.34355 D121 -0.35503 0.00003 0.00000 -0.00147 -0.00147 -0.35650 D122 0.05260 0.00012 0.00000 0.00063 0.00062 0.05322 D123 -1.73983 0.00005 0.00000 -0.00595 -0.00595 -1.74578 D124 1.98145 0.00000 0.00000 0.00556 0.00556 1.98701 D125 -2.02124 -0.00001 0.00000 0.00065 0.00065 -2.02059 D126 -1.61362 0.00008 0.00000 0.00274 0.00274 -1.61087 D127 2.87715 0.00001 0.00000 -0.00383 -0.00383 2.87332 D128 0.31524 -0.00004 0.00000 0.00767 0.00768 0.32291 D129 0.77929 -0.00022 0.00000 -0.01203 -0.01200 0.76729 D130 1.18692 -0.00012 0.00000 -0.00994 -0.00991 1.17701 D131 -0.60550 -0.00020 0.00000 -0.01652 -0.01649 -0.62199 D132 3.11577 -0.00025 0.00000 -0.00501 -0.00498 3.11079 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019773 0.001800 NO RMS Displacement 0.003944 0.001200 NO Predicted change in Energy=-8.260001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401633 -0.000293 0.306321 2 1 0 1.768199 -0.000601 1.317949 3 6 0 0.981608 1.207550 -0.236318 4 1 0 1.302417 2.124324 0.226294 5 1 0 0.851395 1.281206 -1.300269 6 6 0 0.981145 -1.207741 -0.236809 7 1 0 0.850561 -1.280781 -1.300761 8 1 0 1.301766 -2.124882 0.225202 9 6 0 -1.401141 0.000126 -0.306725 10 1 0 -1.767221 -0.000065 -1.318520 11 6 0 -0.981469 -1.207342 0.236944 12 1 0 -1.302254 -2.124482 -0.224963 13 1 0 -0.851834 -1.279865 1.301051 14 6 0 -0.981219 1.207729 0.236477 15 1 0 -0.851949 1.280779 1.300589 16 1 0 -1.301615 2.124699 -0.226041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.389158 2.119928 0.000000 4 H 2.128437 2.433920 1.075827 0.000000 5 H 2.127471 3.055916 1.074418 1.801295 0.000000 6 C 1.389148 2.119885 2.415291 3.379399 2.709731 7 H 2.127450 3.055905 2.709613 3.759097 2.561987 8 H 2.128481 2.433972 3.379438 4.249206 3.759166 9 C 2.869036 3.561500 2.672138 3.479304 2.775286 10 H 3.561144 4.410234 3.191482 4.040069 2.915328 11 C 2.672257 3.191468 3.147912 4.039337 3.451852 12 H 3.479288 4.039694 4.039627 5.004028 4.170515 13 H 2.775771 2.915711 3.451411 4.169461 4.028267 14 C 2.672485 3.192011 2.018966 2.460741 2.392793 15 H 2.776391 2.916747 2.393611 2.550877 3.108994 16 H 3.479447 4.040367 2.460565 2.643027 2.549686 6 7 8 9 10 6 C 0.000000 7 H 1.074421 0.000000 8 H 1.075825 1.801292 0.000000 9 C 2.671913 2.774706 3.479125 0.000000 10 H 3.190940 2.914332 4.039382 1.075985 0.000000 11 C 2.018984 2.392961 2.460728 1.389128 2.119998 12 H 2.460582 2.550252 2.642644 2.128479 2.434176 13 H 2.393747 3.109272 2.551371 2.127218 3.055810 14 C 3.147915 3.451261 4.039609 1.389139 2.120043 15 H 3.452037 4.028294 4.170548 2.127238 3.055817 16 H 4.039340 4.169435 5.004014 2.128433 2.434117 11 12 13 14 15 11 C 0.000000 12 H 1.075829 0.000000 13 H 1.074425 1.801381 0.000000 14 C 2.415070 3.379293 2.708907 0.000000 15 H 2.709033 3.758442 2.560644 1.074421 0.000000 16 H 3.379252 4.249182 3.758373 1.075831 1.801388 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 1.407377 -0.000083 0.278439 2 1 0 1.793954 -0.000329 1.282590 3 6 0 0.976473 1.207692 -0.255756 4 1 0 1.306259 2.124518 0.200394 5 1 0 0.825152 1.281322 -1.316913 6 6 0 0.976379 -1.207599 -0.256235 7 1 0 0.824710 -1.280665 -1.317384 8 1 0 1.306253 -2.124688 0.199322 9 6 0 -1.407015 -0.000106 -0.278844 10 1 0 -1.793109 -0.000359 -1.283173 11 6 0 -0.976444 -1.207505 0.256387 12 1 0 -1.306191 -2.124699 -0.199059 13 1 0 -0.825697 -1.280004 1.317711 14 6 0 -0.976581 1.207565 0.255912 15 1 0 -0.826223 1.280641 1.317248 16 1 0 -1.306240 2.124483 -0.200155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829883 4.0467193 2.4746206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8279791185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619291856 A.U. after 9 cycles Convg = 0.8116D-08 -V/T = 2.0017 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 0.001218222 -0.000000861 0.000469104 2 1 0.000252206 0.000002959 -0.000114863 3 6 0.000132362 -0.000513555 -0.000233151 4 1 -0.000416857 0.000224359 0.000163186 5 1 -0.000031375 -0.000022411 0.000102358 6 6 0.000135901 0.000511891 -0.000225430 7 1 -0.000034264 0.000018303 0.000105906 8 1 -0.000416094 -0.000221443 0.000170224 9 6 -0.001293930 -0.000000536 -0.000414137 10 1 -0.000234241 0.000003090 0.000107401 11 6 -0.000171056 0.000524481 0.000200074 12 1 0.000424461 -0.000222617 -0.000162024 13 1 0.000089771 -0.000008223 -0.000112178 14 6 -0.000167674 -0.000525403 0.000205335 15 1 0.000089393 0.000004617 -0.000108504 16 1 0.000423173 0.000225346 -0.000153302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293930 RMS 0.000357280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211846 RMS 0.000082186 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02289 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02390 0.03235 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04426 0.04871 0.04954 Eigenvalues --- 0.04970 0.05185 0.05788 0.05983 0.06118 Eigenvalues --- 0.06775 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10449 0.10543 0.12777 0.24733 0.24931 Eigenvalues --- 0.24970 0.26202 0.26943 0.27501 0.27954 Eigenvalues --- 0.28209 0.31688 0.32311 0.32462 0.33059 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R25 R14 R21 1 -0.31398 0.31396 0.23644 -0.23643 0.23555 R13 R24 R16 R22 R12 1 -0.23550 0.16364 -0.16355 0.16080 -0.16069 RFO step: Lambda0=6.088742358D-12 Lambda=-1.71290815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070424 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R2 2.62513 -0.00004 0.00000 0.00031 0.00031 2.62544 R3 2.62511 -0.00004 0.00000 0.00031 0.00031 2.62542 R4 5.04983 0.00020 0.00000 0.00155 0.00155 5.05138 R5 5.24545 0.00004 0.00000 -0.00048 -0.00048 5.24497 R6 5.05026 0.00020 0.00000 0.00151 0.00151 5.05177 R7 5.24662 0.00004 0.00000 -0.00058 -0.00058 5.24604 R8 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R9 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R10 5.04961 0.00021 0.00000 0.00159 0.00159 5.05120 R11 3.81529 0.00007 0.00000 -0.00148 -0.00148 3.81382 R12 4.52327 -0.00009 0.00000 -0.00309 -0.00309 4.52018 R13 4.64979 -0.00006 0.00000 -0.00336 -0.00337 4.64643 R14 4.65013 -0.00005 0.00000 -0.00330 -0.00330 4.64683 R15 5.24453 0.00005 0.00000 -0.00025 -0.00025 5.24428 R16 4.52172 -0.00007 0.00000 -0.00276 -0.00276 4.51896 R17 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R18 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R19 5.04918 0.00021 0.00000 0.00162 0.00162 5.05081 R20 3.81533 0.00007 0.00000 -0.00148 -0.00148 3.81384 R21 4.64983 -0.00006 0.00000 -0.00337 -0.00337 4.64646 R22 4.52353 -0.00009 0.00000 -0.00312 -0.00312 4.52041 R23 5.24344 0.00005 0.00000 -0.00017 -0.00017 5.24327 R24 4.52204 -0.00008 0.00000 -0.00280 -0.00280 4.51924 R25 4.65010 -0.00005 0.00000 -0.00329 -0.00329 4.64681 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62507 -0.00004 0.00000 0.00031 0.00031 2.62538 R28 2.62509 -0.00004 0.00000 0.00031 0.00031 2.62540 R29 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R30 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R31 2.03036 -0.00004 0.00000 -0.00017 -0.00016 2.03020 R32 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 A1 2.06067 0.00008 0.00000 0.00047 0.00047 2.06114 A2 2.06061 0.00008 0.00000 0.00048 0.00048 2.06109 A3 1.90508 0.00007 0.00000 0.00091 0.00091 1.90599 A4 1.51028 0.00008 0.00000 0.00094 0.00094 1.51122 A5 1.90546 0.00007 0.00000 0.00087 0.00087 1.90633 A6 1.51073 0.00008 0.00000 0.00090 0.00090 1.51163 A7 2.10773 -0.00020 0.00000 -0.00150 -0.00150 2.10623 A8 1.68399 -0.00017 0.00000 -0.00160 -0.00160 1.68239 A9 1.87060 -0.00013 0.00000 -0.00150 -0.00150 1.86909 A10 1.68383 -0.00017 0.00000 -0.00158 -0.00159 1.68224 A11 1.87065 -0.00013 0.00000 -0.00151 -0.00151 1.86914 A12 0.93770 -0.00011 0.00000 -0.00060 -0.00060 0.93710 A13 1.04008 -0.00009 0.00000 -0.00043 -0.00044 1.03965 A14 1.04012 -0.00009 0.00000 -0.00044 -0.00044 1.03968 A15 0.95869 -0.00005 0.00000 -0.00030 -0.00030 0.95839 A16 2.07464 -0.00005 0.00000 0.00043 0.00043 2.07507 A17 2.07495 0.00007 0.00000 -0.00010 -0.00010 2.07485 A18 1.45758 0.00017 0.00000 0.00160 0.00160 1.45918 A19 2.21808 0.00013 0.00000 0.00184 0.00184 2.21992 A20 1.98618 0.00002 0.00000 0.00002 0.00002 1.98620 A21 2.29466 -0.00015 0.00000 -0.00150 -0.00150 2.29316 A22 1.49698 -0.00011 0.00000 -0.00101 -0.00101 1.49598 A23 1.52806 -0.00013 0.00000 -0.00198 -0.00198 1.52608 A24 2.14230 -0.00006 0.00000 -0.00041 -0.00041 2.14189 A25 1.43652 -0.00008 0.00000 -0.00063 -0.00063 1.43589 A26 0.86015 -0.00001 0.00000 0.00007 0.00007 0.86022 A27 0.85144 -0.00002 0.00000 0.00028 0.00028 0.85172 A28 0.75991 0.00003 0.00000 0.00055 0.00055 0.76046 A29 2.07493 0.00007 0.00000 -0.00010 -0.00010 2.07483 A30 2.07473 -0.00005 0.00000 0.00042 0.00042 2.07516 A31 1.45774 0.00017 0.00000 0.00159 0.00159 1.45933 A32 2.21787 0.00013 0.00000 0.00186 0.00186 2.21973 A33 1.98617 0.00002 0.00000 0.00002 0.00002 1.98619 A34 1.43705 -0.00008 0.00000 -0.00068 -0.00068 1.43637 A35 2.14251 -0.00006 0.00000 -0.00043 -0.00043 2.14208 A36 2.29473 -0.00015 0.00000 -0.00150 -0.00150 2.29323 A37 1.52766 -0.00013 0.00000 -0.00194 -0.00194 1.52572 A38 1.49735 -0.00011 0.00000 -0.00103 -0.00103 1.49632 A39 0.85151 -0.00002 0.00000 0.00027 0.00027 0.85178 A40 0.86018 -0.00001 0.00000 0.00007 0.00006 0.86024 A41 0.75989 0.00003 0.00000 0.00055 0.00055 0.76044 A42 0.93792 -0.00011 0.00000 -0.00063 -0.00063 0.93729 A43 1.04073 -0.00010 0.00000 -0.00057 -0.00057 1.04016 A44 1.90523 0.00007 0.00000 0.00080 0.00080 1.90604 A45 1.68410 -0.00017 0.00000 -0.00162 -0.00162 1.68248 A46 1.04069 -0.00010 0.00000 -0.00057 -0.00057 1.04012 A47 0.95964 -0.00007 0.00000 -0.00053 -0.00053 0.95911 A48 1.51034 0.00008 0.00000 0.00086 0.00086 1.51120 A49 1.87145 -0.00015 0.00000 -0.00166 -0.00166 1.86978 A50 1.90485 0.00007 0.00000 0.00084 0.00084 1.90569 A51 1.68427 -0.00017 0.00000 -0.00163 -0.00163 1.68264 A52 1.50990 0.00009 0.00000 0.00090 0.00090 1.51080 A53 1.87139 -0.00015 0.00000 -0.00166 -0.00166 1.86973 A54 2.06083 0.00008 0.00000 0.00041 0.00041 2.06124 A55 2.06089 0.00008 0.00000 0.00040 0.00040 2.06129 A56 2.10746 -0.00020 0.00000 -0.00142 -0.00142 2.10604 A57 0.86031 -0.00002 0.00000 0.00002 0.00002 0.86033 A58 0.85142 -0.00002 0.00000 0.00027 0.00027 0.85169 A59 1.45751 0.00017 0.00000 0.00162 0.00162 1.45913 A60 2.29445 -0.00015 0.00000 -0.00153 -0.00153 2.29291 A61 0.75994 0.00003 0.00000 0.00053 0.00053 0.76047 A62 1.49695 -0.00010 0.00000 -0.00102 -0.00102 1.49593 A63 2.14359 -0.00008 0.00000 -0.00065 -0.00065 2.14293 A64 2.21751 0.00014 0.00000 0.00188 0.00189 2.21939 A65 1.52753 -0.00014 0.00000 -0.00198 -0.00198 1.52555 A66 1.43801 -0.00010 0.00000 -0.00088 -0.00088 1.43713 A67 2.07475 -0.00005 0.00000 0.00043 0.00043 2.07519 A68 2.07458 0.00010 0.00000 0.00003 0.00003 2.07461 A69 1.98631 0.00000 0.00000 -0.00002 -0.00002 1.98629 A70 0.85135 -0.00002 0.00000 0.00028 0.00028 0.85162 A71 0.86029 -0.00002 0.00000 0.00002 0.00002 0.86031 A72 1.45735 0.00017 0.00000 0.00163 0.00163 1.45898 A73 2.29434 -0.00015 0.00000 -0.00152 -0.00153 2.29282 A74 0.75996 0.00003 0.00000 0.00053 0.00053 0.76049 A75 2.21771 0.00014 0.00000 0.00187 0.00187 2.21958 A76 1.43752 -0.00010 0.00000 -0.00084 -0.00084 1.43668 A77 1.52790 -0.00014 0.00000 -0.00201 -0.00201 1.52589 A78 2.14342 -0.00008 0.00000 -0.00064 -0.00064 2.14278 A79 1.49654 -0.00010 0.00000 -0.00098 -0.00098 1.49556 A80 2.07460 0.00010 0.00000 0.00003 0.00003 2.07463 A81 2.07466 -0.00005 0.00000 0.00044 0.00044 2.07510 A82 1.98632 0.00000 0.00000 -0.00002 -0.00003 1.98630 D1 0.32295 -0.00010 0.00000 -0.00075 -0.00075 0.32220 D2 2.87365 -0.00001 0.00000 -0.00012 -0.00012 2.87353 D3 -2.02108 -0.00001 0.00000 -0.00017 -0.00017 -2.02125 D4 -1.61140 0.00004 0.00000 0.00023 0.00023 -1.61117 D5 3.11025 -0.00018 0.00000 -0.00236 -0.00236 3.10789 D6 -0.62224 -0.00009 0.00000 -0.00173 -0.00173 -0.62396 D7 0.76622 -0.00009 0.00000 -0.00177 -0.00177 0.76444 D8 1.17590 -0.00004 0.00000 -0.00138 -0.00138 1.17452 D9 2.34360 -0.00009 0.00000 -0.00052 -0.00052 2.34308 D10 -1.38888 0.00000 0.00000 0.00011 0.00011 -1.38877 D11 -0.00043 0.00000 0.00000 0.00006 0.00006 -0.00037 D12 0.40925 0.00005 0.00000 0.00046 0.00046 0.40972 D13 1.98697 -0.00004 0.00000 -0.00031 -0.00031 1.98666 D14 -1.74552 0.00005 0.00000 0.00032 0.00032 -1.74520 D15 -0.35707 0.00005 0.00000 0.00028 0.00028 -0.35679 D16 0.05262 0.00009 0.00000 0.00068 0.00068 0.05329 D17 -2.87403 0.00001 0.00000 0.00015 0.00015 -2.87388 D18 -0.32322 0.00010 0.00000 0.00077 0.00077 -0.32246 D19 2.02103 0.00001 0.00000 0.00017 0.00017 2.02120 D20 1.61042 -0.00004 0.00000 -0.00014 -0.00014 1.61028 D21 0.62185 0.00009 0.00000 0.00176 0.00176 0.62360 D22 -3.11053 0.00018 0.00000 0.00238 0.00238 -3.10816 D23 -0.76628 0.00009 0.00000 0.00178 0.00178 -0.76450 D24 -1.17689 0.00004 0.00000 0.00147 0.00147 -1.17542 D25 1.38817 0.00000 0.00000 -0.00005 -0.00005 1.38812 D26 -2.34421 0.00009 0.00000 0.00057 0.00057 -2.34364 D27 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D28 -0.41056 -0.00004 0.00000 -0.00034 -0.00034 -0.41090 D29 1.74460 -0.00005 0.00000 -0.00025 -0.00024 1.74435 D30 -1.98778 0.00004 0.00000 0.00037 0.00037 -1.98741 D31 0.35647 -0.00005 0.00000 -0.00022 -0.00022 0.35625 D32 -0.05414 -0.00009 0.00000 -0.00054 -0.00054 -0.05468 D33 -2.46271 -0.00003 0.00000 -0.00023 -0.00023 -2.46294 D34 -1.43594 0.00002 0.00000 0.00039 0.00039 -1.43555 D35 2.14299 0.00003 0.00000 -0.00005 -0.00005 2.14294 D36 -1.98941 0.00006 0.00000 0.00147 0.00147 -1.98795 D37 1.67831 -0.00007 0.00000 -0.00030 -0.00030 1.67801 D38 2.70509 -0.00001 0.00000 0.00031 0.00031 2.70540 D39 0.00083 0.00000 0.00000 -0.00012 -0.00012 0.00070 D40 2.15161 0.00003 0.00000 0.00139 0.00139 2.15301 D41 2.07235 -0.00005 0.00000 -0.00057 -0.00057 2.07178 D42 3.09912 0.00001 0.00000 0.00004 0.00004 3.09917 D43 0.39486 0.00002 0.00000 -0.00039 -0.00039 0.39447 D44 2.54565 0.00005 0.00000 0.00112 0.00112 2.54677 D45 2.53089 -0.00004 0.00000 -0.00050 -0.00050 2.53039 D46 -2.72552 0.00001 0.00000 0.00011 0.00011 -2.72541 D47 0.85340 0.00002 0.00000 -0.00032 -0.00032 0.85308 D48 3.00419 0.00005 0.00000 0.00119 0.00119 3.00538 D49 1.43566 -0.00003 0.00000 -0.00037 -0.00037 1.43529 D50 2.46251 0.00003 0.00000 0.00024 0.00024 2.46275 D51 -2.14224 -0.00004 0.00000 -0.00002 -0.00002 -2.14227 D52 1.99049 -0.00007 0.00000 -0.00157 -0.00157 1.98892 D53 -2.70538 0.00001 0.00000 -0.00029 -0.00029 -2.70567 D54 -1.67852 0.00007 0.00000 0.00032 0.00032 -1.67820 D55 -0.00009 0.00000 0.00000 0.00005 0.00006 -0.00004 D56 -2.15054 -0.00003 0.00000 -0.00149 -0.00149 -2.15203 D57 -3.10015 -0.00001 0.00000 0.00005 0.00005 -3.10010 D58 -2.07330 0.00005 0.00000 0.00066 0.00066 -2.07264 D59 -0.39487 -0.00002 0.00000 0.00039 0.00039 -0.39447 D60 -2.54532 -0.00005 0.00000 -0.00115 -0.00115 -2.54647 D61 2.72441 -0.00001 0.00000 -0.00001 -0.00002 2.72440 D62 -2.53192 0.00004 0.00000 0.00059 0.00059 -2.53132 D63 -0.85349 -0.00002 0.00000 0.00033 0.00033 -0.85316 D64 -3.00394 -0.00005 0.00000 -0.00122 -0.00122 -3.00515 D65 -0.39433 -0.00002 0.00000 0.00029 0.00029 -0.39404 D66 -0.85286 -0.00003 0.00000 0.00019 0.00019 -0.85267 D67 -2.14162 -0.00004 0.00000 -0.00008 -0.00008 -2.14170 D68 0.00083 0.00000 0.00000 -0.00012 -0.00012 0.00070 D69 -2.54512 -0.00005 0.00000 -0.00122 -0.00122 -2.54634 D70 -3.00365 -0.00006 0.00000 -0.00132 -0.00132 -3.00497 D71 1.99077 -0.00007 0.00000 -0.00159 -0.00159 1.98918 D72 -2.14997 -0.00003 0.00000 -0.00163 -0.00163 -2.15160 D73 -2.07301 0.00004 0.00000 0.00056 0.00056 -2.07245 D74 -2.53154 0.00004 0.00000 0.00047 0.00047 -2.53108 D75 2.46288 0.00003 0.00000 0.00019 0.00019 2.46307 D76 -1.67786 0.00006 0.00000 0.00015 0.00015 -1.67771 D77 -3.09982 -0.00001 0.00000 -0.00005 -0.00005 -3.09987 D78 2.72484 -0.00002 0.00000 -0.00014 -0.00014 2.72469 D79 1.43608 -0.00003 0.00000 -0.00042 -0.00042 1.43566 D80 -2.70466 0.00001 0.00000 -0.00046 -0.00046 -2.70512 D81 2.02575 0.00007 0.00000 0.00098 0.00098 2.02673 D82 0.90491 -0.00004 0.00000 -0.00062 -0.00062 0.90429 D83 0.39432 0.00002 0.00000 -0.00029 -0.00029 0.39404 D84 0.85278 0.00003 0.00000 -0.00018 -0.00018 0.85259 D85 2.14236 0.00003 0.00000 0.00001 0.00001 2.14237 D86 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00004 D87 2.54543 0.00005 0.00000 0.00120 0.00120 2.54663 D88 3.00388 0.00006 0.00000 0.00130 0.00130 3.00518 D89 -1.98972 0.00006 0.00000 0.00150 0.00150 -1.98822 D90 2.15101 0.00003 0.00000 0.00154 0.00154 2.15255 D91 3.09877 0.00001 0.00000 0.00014 0.00014 3.09892 D92 -2.72596 0.00002 0.00000 0.00025 0.00025 -2.72571 D93 -1.43637 0.00003 0.00000 0.00044 0.00044 -1.43593 D94 2.70436 -0.00001 0.00000 0.00049 0.00049 2.70485 D95 2.07205 -0.00004 0.00000 -0.00048 -0.00048 2.07157 D96 2.53051 -0.00003 0.00000 -0.00037 -0.00037 2.53013 D97 -2.46309 -0.00003 0.00000 -0.00018 -0.00018 -2.46327 D98 1.67764 -0.00006 0.00000 -0.00013 -0.00013 1.67750 D99 -2.02659 -0.00007 0.00000 -0.00090 -0.00090 -2.02749 D100 -0.90418 0.00004 0.00000 0.00055 0.00055 -0.90363 D101 -0.00043 0.00000 0.00000 0.00006 0.00006 -0.00037 D102 -0.41106 -0.00005 0.00000 -0.00025 -0.00025 -0.41131 D103 -2.34420 0.00009 0.00000 0.00068 0.00068 -2.34352 D104 1.38848 0.00000 0.00000 -0.00011 -0.00011 1.38837 D105 0.35590 -0.00004 0.00000 -0.00009 -0.00009 0.35581 D106 -0.05473 -0.00009 0.00000 -0.00041 -0.00041 -0.05514 D107 -1.98787 0.00005 0.00000 0.00052 0.00052 -1.98735 D108 1.74481 -0.00005 0.00000 -0.00027 -0.00027 1.74455 D109 2.02054 0.00000 0.00000 0.00014 0.00014 2.02067 D110 1.60991 -0.00004 0.00000 -0.00018 -0.00018 1.60972 D111 -0.32323 0.00010 0.00000 0.00075 0.00075 -0.32248 D112 -2.87374 0.00000 0.00000 -0.00004 -0.00004 -2.87377 D113 -0.76735 0.00009 0.00000 0.00197 0.00196 -0.76539 D114 -1.17798 0.00005 0.00000 0.00165 0.00165 -1.17634 D115 -3.11112 0.00019 0.00000 0.00258 0.00258 -3.10854 D116 0.62156 0.00009 0.00000 0.00179 0.00179 0.62335 D117 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D118 0.40976 0.00005 0.00000 0.00037 0.00037 0.41013 D119 -1.38923 0.00000 0.00000 0.00018 0.00018 -1.38905 D120 2.34355 -0.00009 0.00000 -0.00062 -0.00062 2.34293 D121 -0.35650 0.00004 0.00000 0.00015 0.00015 -0.35635 D122 0.05322 0.00009 0.00000 0.00055 0.00055 0.05377 D123 -1.74578 0.00005 0.00000 0.00036 0.00036 -1.74542 D124 1.98701 -0.00005 0.00000 -0.00044 -0.00044 1.98656 D125 -2.02059 0.00000 0.00000 -0.00013 -0.00013 -2.02072 D126 -1.61087 0.00005 0.00000 0.00027 0.00027 -1.61061 D127 2.87332 0.00000 0.00000 0.00008 0.00008 2.87339 D128 0.32291 -0.00009 0.00000 -0.00073 -0.00072 0.32219 D129 0.76729 -0.00009 0.00000 -0.00196 -0.00196 0.76533 D130 1.17701 -0.00005 0.00000 -0.00156 -0.00156 1.17545 D131 -0.62199 -0.00009 0.00000 -0.00175 -0.00175 -0.62374 D132 3.11079 -0.00019 0.00000 -0.00255 -0.00255 3.10824 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003642 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-8.557326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402940 -0.000284 0.306825 2 1 0 1.770043 -0.000568 1.318223 3 6 0 0.981297 1.207175 -0.235835 4 1 0 1.300531 2.124645 0.226646 5 1 0 0.850663 1.280476 -1.299675 6 6 0 0.980843 -1.207373 -0.236280 7 1 0 0.849866 -1.280107 -1.300119 8 1 0 1.299886 -2.125184 0.225650 9 6 0 -1.402562 0.000135 -0.307115 10 1 0 -1.769149 -0.000032 -1.318693 11 6 0 -0.981219 -1.206999 0.236418 12 1 0 -1.300366 -2.124792 -0.225484 13 1 0 -0.850997 -1.279398 1.300373 14 6 0 -0.980959 1.207381 0.235996 15 1 0 -0.851067 1.280257 1.299956 16 1 0 -1.299728 2.125028 -0.226462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075960 0.000000 3 C 1.389324 2.120344 0.000000 4 H 2.128906 2.434853 1.075895 0.000000 5 H 2.127486 3.056096 1.074334 1.801294 0.000000 6 C 1.389314 2.120305 2.414548 3.379178 2.708716 7 H 2.127465 3.056086 2.708606 3.758516 2.560583 8 H 2.128946 2.434904 3.379214 4.249829 3.758582 9 C 2.871893 3.564709 2.672977 3.479246 2.775153 10 H 3.564331 4.413525 3.192942 4.040453 2.916072 11 C 2.673075 3.192995 3.146859 4.038109 3.450058 12 H 3.479188 4.040145 4.038328 5.002679 4.168532 13 H 2.775519 2.916432 3.449679 4.167670 4.026022 14 C 2.673284 3.193488 2.018185 2.458995 2.391332 15 H 2.776084 2.917373 2.391977 2.548403 3.107083 16 H 3.479334 4.040755 2.458784 2.639442 2.547398 6 7 8 9 10 6 C 0.000000 7 H 1.074336 0.000000 8 H 1.075893 1.801290 0.000000 9 C 2.672773 2.774619 3.479088 0.000000 10 H 3.192451 2.915163 4.039832 1.075953 0.000000 11 C 2.018200 2.391477 2.458988 1.389292 2.120371 12 H 2.458798 2.547907 2.639097 2.128949 2.435050 13 H 2.392098 3.107330 2.548859 2.127311 3.056025 14 C 3.146863 3.449516 4.038360 1.389302 2.120412 15 H 3.450249 4.026043 4.168664 2.127331 3.056033 16 H 4.038068 4.167546 5.002670 2.128908 2.434995 11 12 13 14 15 11 C 0.000000 12 H 1.075896 0.000000 13 H 1.074337 1.801350 0.000000 14 C 2.414379 3.379106 2.708110 0.000000 15 H 2.708226 3.758084 2.559655 1.074334 0.000000 16 H 3.379069 4.249819 3.758018 1.075898 1.801357 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 1.408930 -0.000069 0.277827 2 1 0 1.796806 -0.000289 1.281442 3 6 0 0.975994 1.207320 -0.256026 4 1 0 1.304548 2.124843 0.199775 5 1 0 0.823445 1.280595 -1.316947 6 6 0 0.975920 -1.207228 -0.256459 7 1 0 0.823050 -1.279988 -1.317372 8 1 0 1.304566 -2.124986 0.198797 9 6 0 -1.408633 -0.000103 -0.278144 10 1 0 -1.795997 -0.000334 -1.281949 11 6 0 -0.975979 -1.207167 0.256589 12 1 0 -1.304434 -2.125013 -0.198635 13 1 0 -0.823840 -1.279541 1.317633 14 6 0 -0.976117 1.207212 0.256159 15 1 0 -0.824330 1.280114 1.317214 16 1 0 -1.304501 2.124806 -0.199630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851807 4.0452922 2.4744738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8301548088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619306139 A.U. after 8 cycles Convg = 0.5023D-08 -V/T = 2.0017 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 0.000715487 0.000000070 0.000325571 2 1 0.000231242 0.000002564 -0.000102830 3 6 0.000195744 -0.000413925 -0.000186692 4 1 -0.000319842 0.000162495 0.000110747 5 1 0.000029319 -0.000016073 0.000037323 6 6 0.000198992 0.000411999 -0.000180619 7 1 0.000027055 0.000012218 0.000040228 8 1 -0.000319560 -0.000159829 0.000117435 9 6 -0.000777570 0.000000354 -0.000283258 10 1 -0.000222216 0.000002663 0.000097587 11 6 -0.000214731 0.000411645 0.000158661 12 1 0.000320917 -0.000158937 -0.000110677 13 1 0.000013674 -0.000003830 -0.000043340 14 6 -0.000211506 -0.000413197 0.000163071 15 1 0.000013330 0.000000393 -0.000040389 16 1 0.000319666 0.000161387 -0.000102818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777570 RMS 0.000248563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137833 RMS 0.000058255 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02287 0.01504 0.01738 0.01890 0.02044 Eigenvalues --- 0.02392 0.02658 0.03246 0.03704 0.04011 Eigenvalues --- 0.04069 0.04158 0.04202 0.04481 0.04955 Eigenvalues --- 0.04964 0.05181 0.05355 0.05789 0.05983 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10054 Eigenvalues --- 0.10357 0.10545 0.11540 0.24742 0.24935 Eigenvalues --- 0.24978 0.25988 0.26948 0.27512 0.27782 Eigenvalues --- 0.28211 0.31681 0.32315 0.32447 0.33059 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R13 1 -0.31420 0.31385 -0.23651 0.23620 -0.23559 R21 R16 R24 R12 R22 1 0.23531 -0.16367 0.16345 -0.16081 0.16059 RFO step: Lambda0=7.532681076D-12 Lambda=-2.62346789D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147871 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 -0.00015 -0.00015 2.03312 R2 2.62544 -0.00006 0.00000 0.00022 0.00022 2.62566 R3 2.62542 -0.00006 0.00000 0.00023 0.00022 2.62565 R4 5.05138 0.00013 0.00000 0.00427 0.00428 5.05566 R5 5.24497 0.00003 0.00000 0.00033 0.00034 5.24531 R6 5.05177 0.00013 0.00000 0.00415 0.00415 5.05593 R7 5.24604 0.00003 0.00000 -0.00001 -0.00001 5.24603 R8 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R9 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R10 5.05120 0.00014 0.00000 0.00438 0.00438 5.05558 R11 3.81382 0.00007 0.00000 -0.00071 -0.00071 3.81311 R12 4.52018 -0.00003 0.00000 -0.00393 -0.00394 4.51624 R13 4.64643 -0.00003 0.00000 -0.00590 -0.00591 4.64052 R14 4.64683 -0.00003 0.00000 -0.00586 -0.00587 4.64096 R15 5.24428 0.00004 0.00000 0.00093 0.00094 5.24521 R16 4.51896 -0.00002 0.00000 -0.00315 -0.00315 4.51581 R17 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02999 R18 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R19 5.05081 0.00014 0.00000 0.00450 0.00451 5.05531 R20 3.81384 0.00007 0.00000 -0.00072 -0.00072 3.81313 R21 4.64646 -0.00003 0.00000 -0.00591 -0.00592 4.64054 R22 4.52041 -0.00003 0.00000 -0.00399 -0.00400 4.51641 R23 5.24327 0.00004 0.00000 0.00123 0.00123 5.24450 R24 4.51924 -0.00002 0.00000 -0.00324 -0.00325 4.51599 R25 4.64681 -0.00003 0.00000 -0.00583 -0.00584 4.64097 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03312 R27 2.62538 -0.00006 0.00000 0.00023 0.00023 2.62561 R28 2.62540 -0.00006 0.00000 0.00023 0.00023 2.62563 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03020 -0.00003 0.00000 -0.00024 -0.00023 2.02997 R31 2.03020 -0.00003 0.00000 -0.00023 -0.00023 2.02997 R32 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 A1 2.06114 0.00006 0.00000 0.00113 0.00113 2.06227 A2 2.06109 0.00006 0.00000 0.00114 0.00114 2.06224 A3 1.90599 0.00005 0.00000 0.00226 0.00226 1.90825 A4 1.51122 0.00006 0.00000 0.00242 0.00242 1.51364 A5 1.90633 0.00005 0.00000 0.00215 0.00215 1.90849 A6 1.51163 0.00006 0.00000 0.00229 0.00230 1.51392 A7 2.10623 -0.00013 0.00000 -0.00298 -0.00298 2.10324 A8 1.68239 -0.00012 0.00000 -0.00314 -0.00314 1.67925 A9 1.86909 -0.00009 0.00000 -0.00297 -0.00298 1.86612 A10 1.68224 -0.00012 0.00000 -0.00309 -0.00310 1.67915 A11 1.86914 -0.00009 0.00000 -0.00299 -0.00299 1.86615 A12 0.93710 -0.00009 0.00000 -0.00155 -0.00155 0.93555 A13 1.03965 -0.00007 0.00000 -0.00129 -0.00129 1.03836 A14 1.03968 -0.00007 0.00000 -0.00130 -0.00131 1.03838 A15 0.95839 -0.00005 0.00000 -0.00107 -0.00107 0.95732 A16 2.07507 -0.00003 0.00000 0.00134 0.00135 2.07642 A17 2.07485 0.00005 0.00000 -0.00021 -0.00022 2.07463 A18 1.45918 0.00012 0.00000 0.00315 0.00315 1.46233 A19 2.21992 0.00009 0.00000 0.00336 0.00337 2.22329 A20 1.98620 0.00001 0.00000 0.00003 0.00002 1.98622 A21 2.29316 -0.00012 0.00000 -0.00395 -0.00395 2.28921 A22 1.49598 -0.00008 0.00000 -0.00243 -0.00242 1.49355 A23 1.52608 -0.00010 0.00000 -0.00481 -0.00481 1.52127 A24 2.14189 -0.00004 0.00000 -0.00083 -0.00084 2.14106 A25 1.43589 -0.00005 0.00000 -0.00093 -0.00093 1.43496 A26 0.86022 -0.00001 0.00000 -0.00025 -0.00026 0.85997 A27 0.85172 -0.00002 0.00000 0.00038 0.00038 0.85210 A28 0.76046 0.00001 0.00000 0.00086 0.00086 0.76133 A29 2.07483 0.00005 0.00000 -0.00021 -0.00022 2.07461 A30 2.07516 -0.00003 0.00000 0.00132 0.00132 2.07648 A31 1.45933 0.00012 0.00000 0.00310 0.00310 1.46243 A32 2.21973 0.00009 0.00000 0.00342 0.00343 2.22315 A33 1.98619 0.00001 0.00000 0.00003 0.00002 1.98621 A34 1.43637 -0.00005 0.00000 -0.00109 -0.00108 1.43529 A35 2.14208 -0.00004 0.00000 -0.00090 -0.00090 2.14118 A36 2.29323 -0.00012 0.00000 -0.00396 -0.00396 2.28927 A37 1.52572 -0.00010 0.00000 -0.00469 -0.00469 1.52103 A38 1.49632 -0.00008 0.00000 -0.00251 -0.00251 1.49381 A39 0.85178 -0.00002 0.00000 0.00036 0.00036 0.85214 A40 0.86024 -0.00001 0.00000 -0.00026 -0.00027 0.85998 A41 0.76044 0.00001 0.00000 0.00087 0.00087 0.76131 A42 0.93729 -0.00009 0.00000 -0.00166 -0.00166 0.93562 A43 1.04016 -0.00008 0.00000 -0.00163 -0.00163 1.03852 A44 1.90604 0.00005 0.00000 0.00204 0.00204 1.90808 A45 1.68248 -0.00012 0.00000 -0.00319 -0.00319 1.67929 A46 1.04012 -0.00008 0.00000 -0.00162 -0.00162 1.03850 A47 0.95911 -0.00007 0.00000 -0.00160 -0.00160 0.95751 A48 1.51120 0.00006 0.00000 0.00224 0.00224 1.51345 A49 1.86978 -0.00010 0.00000 -0.00337 -0.00338 1.86641 A50 1.90569 0.00005 0.00000 0.00215 0.00215 1.90784 A51 1.68264 -0.00012 0.00000 -0.00324 -0.00324 1.67940 A52 1.51080 0.00006 0.00000 0.00237 0.00237 1.51317 A53 1.86973 -0.00010 0.00000 -0.00336 -0.00336 1.86637 A54 2.06124 0.00006 0.00000 0.00094 0.00095 2.06219 A55 2.06129 0.00006 0.00000 0.00093 0.00093 2.06222 A56 2.10604 -0.00014 0.00000 -0.00275 -0.00275 2.10329 A57 0.86033 -0.00002 0.00000 -0.00034 -0.00034 0.85998 A58 0.85169 -0.00002 0.00000 0.00038 0.00038 0.85207 A59 1.45913 0.00012 0.00000 0.00318 0.00319 1.46231 A60 2.29291 -0.00012 0.00000 -0.00396 -0.00396 2.28895 A61 0.76047 0.00001 0.00000 0.00081 0.00081 0.76128 A62 1.49593 -0.00007 0.00000 -0.00245 -0.00244 1.49349 A63 2.14293 -0.00005 0.00000 -0.00143 -0.00144 2.14150 A64 2.21939 0.00009 0.00000 0.00353 0.00353 2.22292 A65 1.52555 -0.00010 0.00000 -0.00472 -0.00473 1.52082 A66 1.43713 -0.00006 0.00000 -0.00153 -0.00153 1.43560 A67 2.07519 -0.00003 0.00000 0.00132 0.00132 2.07651 A68 2.07461 0.00007 0.00000 -0.00001 -0.00001 2.07459 A69 1.98629 0.00000 0.00000 0.00002 0.00002 1.98630 A70 0.85162 -0.00002 0.00000 0.00040 0.00040 0.85203 A71 0.86031 -0.00002 0.00000 -0.00033 -0.00034 0.85997 A72 1.45898 0.00012 0.00000 0.00323 0.00323 1.46221 A73 2.29282 -0.00012 0.00000 -0.00393 -0.00393 2.28889 A74 0.76049 0.00001 0.00000 0.00080 0.00081 0.76130 A75 2.21958 0.00009 0.00000 0.00348 0.00348 2.22305 A76 1.43668 -0.00006 0.00000 -0.00141 -0.00140 1.43527 A77 1.52589 -0.00010 0.00000 -0.00483 -0.00483 1.52105 A78 2.14278 -0.00005 0.00000 -0.00139 -0.00140 2.14138 A79 1.49556 -0.00007 0.00000 -0.00233 -0.00233 1.49323 A80 2.07463 0.00007 0.00000 -0.00001 -0.00002 2.07461 A81 2.07510 -0.00003 0.00000 0.00134 0.00135 2.07646 A82 1.98630 0.00000 0.00000 0.00002 0.00001 1.98631 D1 0.32220 -0.00009 0.00000 -0.00307 -0.00307 0.31913 D2 2.87353 -0.00002 0.00000 -0.00097 -0.00097 2.87256 D3 -2.02125 -0.00001 0.00000 -0.00091 -0.00091 -2.02216 D4 -1.61117 0.00002 0.00000 -0.00002 -0.00002 -1.61119 D5 3.10789 -0.00013 0.00000 -0.00505 -0.00504 3.10285 D6 -0.62396 -0.00006 0.00000 -0.00294 -0.00294 -0.62690 D7 0.76444 -0.00005 0.00000 -0.00289 -0.00288 0.76156 D8 1.17452 -0.00002 0.00000 -0.00200 -0.00200 1.17253 D9 2.34308 -0.00007 0.00000 -0.00197 -0.00197 2.34112 D10 -1.38877 -0.00001 0.00000 0.00014 0.00014 -1.38864 D11 -0.00037 0.00000 0.00000 0.00019 0.00019 -0.00018 D12 0.40972 0.00003 0.00000 0.00108 0.00108 0.41079 D13 1.98666 -0.00004 0.00000 -0.00147 -0.00147 1.98519 D14 -1.74520 0.00002 0.00000 0.00064 0.00063 -1.74456 D15 -0.35679 0.00003 0.00000 0.00069 0.00069 -0.35610 D16 0.05329 0.00006 0.00000 0.00158 0.00158 0.05487 D17 -2.87388 0.00002 0.00000 0.00107 0.00107 -2.87281 D18 -0.32246 0.00009 0.00000 0.00313 0.00313 -0.31933 D19 2.02120 0.00001 0.00000 0.00093 0.00093 2.02213 D20 1.61028 -0.00002 0.00000 0.00030 0.00030 1.61058 D21 0.62360 0.00006 0.00000 0.00305 0.00304 0.62665 D22 -3.10816 0.00013 0.00000 0.00511 0.00511 -3.10305 D23 -0.76450 0.00005 0.00000 0.00291 0.00290 -0.76160 D24 -1.17542 0.00002 0.00000 0.00228 0.00227 -1.17315 D25 1.38812 0.00001 0.00000 0.00006 0.00006 1.38818 D26 -2.34364 0.00008 0.00000 0.00213 0.00212 -2.34151 D27 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D28 -0.41090 -0.00003 0.00000 -0.00071 -0.00071 -0.41161 D29 1.74435 -0.00002 0.00000 -0.00038 -0.00038 1.74397 D30 -1.98741 0.00004 0.00000 0.00168 0.00168 -1.98573 D31 0.35625 -0.00003 0.00000 -0.00052 -0.00052 0.35573 D32 -0.05468 -0.00006 0.00000 -0.00115 -0.00115 -0.05582 D33 -2.46294 -0.00002 0.00000 -0.00024 -0.00024 -2.46318 D34 -1.43555 0.00002 0.00000 0.00090 0.00090 -1.43465 D35 2.14294 0.00003 0.00000 0.00017 0.00017 2.14311 D36 -1.98795 0.00005 0.00000 0.00338 0.00338 -1.98457 D37 1.67801 -0.00005 0.00000 -0.00078 -0.00078 1.67724 D38 2.70540 -0.00001 0.00000 0.00036 0.00036 2.70576 D39 0.00070 0.00000 0.00000 -0.00037 -0.00037 0.00034 D40 2.15301 0.00002 0.00000 0.00284 0.00284 2.15585 D41 2.07178 -0.00003 0.00000 -0.00106 -0.00106 2.07071 D42 3.09917 0.00001 0.00000 0.00007 0.00007 3.09924 D43 0.39447 0.00002 0.00000 -0.00065 -0.00065 0.39382 D44 2.54677 0.00004 0.00000 0.00256 0.00255 2.54932 D45 2.53039 -0.00002 0.00000 -0.00087 -0.00087 2.52952 D46 -2.72541 0.00002 0.00000 0.00026 0.00027 -2.72514 D47 0.85308 0.00002 0.00000 -0.00046 -0.00046 0.85262 D48 3.00538 0.00005 0.00000 0.00275 0.00275 3.00813 D49 1.43529 -0.00002 0.00000 -0.00082 -0.00082 1.43447 D50 2.46275 0.00002 0.00000 0.00029 0.00029 2.46305 D51 -2.14227 -0.00003 0.00000 -0.00038 -0.00038 -2.14264 D52 1.98892 -0.00005 0.00000 -0.00369 -0.00368 1.98524 D53 -2.70567 0.00001 0.00000 -0.00028 -0.00029 -2.70595 D54 -1.67820 0.00005 0.00000 0.00083 0.00083 -1.67737 D55 -0.00004 0.00000 0.00000 0.00016 0.00016 0.00012 D56 -2.15203 -0.00002 0.00000 -0.00315 -0.00314 -2.15518 D57 -3.10010 -0.00001 0.00000 0.00021 0.00021 -3.09989 D58 -2.07264 0.00003 0.00000 0.00133 0.00133 -2.07131 D59 -0.39447 -0.00002 0.00000 0.00065 0.00065 -0.39382 D60 -2.54647 -0.00004 0.00000 -0.00265 -0.00265 -2.54912 D61 2.72440 -0.00001 0.00000 0.00004 0.00004 2.72444 D62 -2.53132 0.00003 0.00000 0.00116 0.00116 -2.53017 D63 -0.85316 -0.00002 0.00000 0.00048 0.00048 -0.85267 D64 -3.00515 -0.00005 0.00000 -0.00282 -0.00282 -3.00797 D65 -0.39404 -0.00002 0.00000 0.00034 0.00035 -0.39369 D66 -0.85267 -0.00003 0.00000 0.00011 0.00011 -0.85256 D67 -2.14170 -0.00003 0.00000 -0.00060 -0.00060 -2.14230 D68 0.00070 0.00000 0.00000 -0.00037 -0.00037 0.00034 D69 -2.54634 -0.00004 0.00000 -0.00287 -0.00286 -2.54920 D70 -3.00497 -0.00005 0.00000 -0.00311 -0.00310 -3.00807 D71 1.98918 -0.00005 0.00000 -0.00381 -0.00380 1.98538 D72 -2.15160 -0.00002 0.00000 -0.00358 -0.00357 -2.15517 D73 -2.07245 0.00003 0.00000 0.00111 0.00111 -2.07133 D74 -2.53108 0.00002 0.00000 0.00088 0.00087 -2.53020 D75 2.46307 0.00002 0.00000 0.00017 0.00017 2.46325 D76 -1.67771 0.00004 0.00000 0.00040 0.00040 -1.67730 D77 -3.09987 -0.00001 0.00000 -0.00005 -0.00005 -3.09992 D78 2.72469 -0.00002 0.00000 -0.00029 -0.00029 2.72440 D79 1.43566 -0.00002 0.00000 -0.00099 -0.00099 1.43466 D80 -2.70512 0.00001 0.00000 -0.00076 -0.00076 -2.70589 D81 2.02673 0.00005 0.00000 0.00210 0.00210 2.02883 D82 0.90429 -0.00003 0.00000 -0.00121 -0.00121 0.90309 D83 0.39404 0.00002 0.00000 -0.00034 -0.00034 0.39369 D84 0.85259 0.00003 0.00000 -0.00008 -0.00008 0.85251 D85 2.14237 0.00003 0.00000 0.00039 0.00039 2.14276 D86 -0.00004 0.00000 0.00000 0.00016 0.00016 0.00012 D87 2.54663 0.00004 0.00000 0.00279 0.00278 2.54941 D88 3.00518 0.00005 0.00000 0.00305 0.00304 3.00823 D89 -1.98822 0.00005 0.00000 0.00352 0.00351 -1.98470 D90 2.15255 0.00002 0.00000 0.00329 0.00329 2.15584 D91 3.09892 0.00001 0.00000 0.00035 0.00035 3.09927 D92 -2.72571 0.00002 0.00000 0.00061 0.00061 -2.72510 D93 -1.43593 0.00002 0.00000 0.00108 0.00108 -1.43485 D94 2.70485 -0.00001 0.00000 0.00085 0.00085 2.70570 D95 2.07157 -0.00003 0.00000 -0.00084 -0.00084 2.07073 D96 2.53013 -0.00002 0.00000 -0.00058 -0.00058 2.52955 D97 -2.46327 -0.00002 0.00000 -0.00011 -0.00011 -2.46338 D98 1.67750 -0.00004 0.00000 -0.00034 -0.00034 1.67716 D99 -2.02749 -0.00005 0.00000 -0.00186 -0.00186 -2.02935 D100 -0.90363 0.00003 0.00000 0.00100 0.00100 -0.90263 D101 -0.00037 0.00000 0.00000 0.00019 0.00019 -0.00018 D102 -0.41131 -0.00003 0.00000 -0.00045 -0.00045 -0.41176 D103 -2.34352 0.00008 0.00000 0.00235 0.00234 -2.34118 D104 1.38837 0.00001 0.00000 -0.00007 -0.00007 1.38830 D105 0.35581 -0.00003 0.00000 -0.00018 -0.00017 0.35564 D106 -0.05514 -0.00006 0.00000 -0.00081 -0.00081 -0.05595 D107 -1.98735 0.00005 0.00000 0.00198 0.00198 -1.98536 D108 1.74455 -0.00002 0.00000 -0.00044 -0.00043 1.74411 D109 2.02067 0.00001 0.00000 0.00092 0.00092 2.02160 D110 1.60972 -0.00002 0.00000 0.00029 0.00029 1.61001 D111 -0.32248 0.00008 0.00000 0.00308 0.00308 -0.31940 D112 -2.87377 0.00001 0.00000 0.00066 0.00066 -2.87311 D113 -0.76539 0.00006 0.00000 0.00345 0.00345 -0.76194 D114 -1.17634 0.00002 0.00000 0.00281 0.00281 -1.17353 D115 -3.10854 0.00013 0.00000 0.00561 0.00560 -3.10294 D116 0.62335 0.00006 0.00000 0.00319 0.00318 0.62653 D117 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D118 0.41013 0.00003 0.00000 0.00081 0.00081 0.41094 D119 -1.38905 -0.00001 0.00000 0.00029 0.00029 -1.38876 D120 2.34293 -0.00007 0.00000 -0.00216 -0.00216 2.34077 D121 -0.35635 0.00003 0.00000 0.00034 0.00034 -0.35601 D122 0.05377 0.00006 0.00000 0.00123 0.00123 0.05500 D123 -1.74542 0.00002 0.00000 0.00072 0.00071 -1.74471 D124 1.98656 -0.00004 0.00000 -0.00174 -0.00174 1.98482 D125 -2.02072 -0.00001 0.00000 -0.00091 -0.00091 -2.02163 D126 -1.61061 0.00002 0.00000 -0.00002 -0.00002 -1.61062 D127 2.87339 -0.00001 0.00000 -0.00054 -0.00054 2.87286 D128 0.32219 -0.00008 0.00000 -0.00299 -0.00299 0.31920 D129 0.76533 -0.00005 0.00000 -0.00343 -0.00343 0.76190 D130 1.17545 -0.00002 0.00000 -0.00254 -0.00254 1.17291 D131 -0.62374 -0.00006 0.00000 -0.00306 -0.00305 -0.62679 D132 3.10824 -0.00013 0.00000 -0.00551 -0.00551 3.10274 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008806 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-1.312075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405744 -0.000256 0.307857 2 1 0 1.774427 -0.000469 1.318597 3 6 0 0.981256 1.206243 -0.235024 4 1 0 1.296527 2.125324 0.227185 5 1 0 0.849960 1.278680 -1.298728 6 6 0 0.980833 -1.206457 -0.235330 7 1 0 0.849288 -1.278482 -1.299032 8 1 0 1.295897 -2.125804 0.226487 9 6 0 -1.405644 0.000165 -0.307836 10 1 0 -1.773808 0.000066 -1.318766 11 6 0 -0.981298 -1.206165 0.235461 12 1 0 -1.296388 -2.125419 -0.226520 13 1 0 -0.850047 -1.278206 1.299189 14 6 0 -0.981006 1.206533 0.235172 15 1 0 -0.849968 1.278892 1.298903 16 1 0 -1.295751 2.125715 -0.227191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.389442 2.121087 0.000000 4 H 2.129911 2.436917 1.075984 0.000000 5 H 2.127366 3.056346 1.074222 1.801287 0.000000 6 C 1.389433 2.121058 2.412700 3.378512 2.706261 7 H 2.127345 3.056334 2.706175 3.757027 2.557162 8 H 2.129940 2.436954 3.378539 4.251128 3.757080 9 C 2.878017 3.571853 2.675298 3.479120 2.775648 10 H 3.571478 4.421047 3.196832 4.041490 2.918804 11 C 2.675338 3.197015 3.145265 4.035762 3.446985 12 H 3.478994 4.041374 4.035803 4.999787 4.164653 13 H 2.775697 2.919050 3.446733 4.164251 4.022048 14 C 2.675482 3.197355 2.017810 2.455890 2.389664 15 H 2.776081 2.919692 2.389893 2.544104 3.104423 16 H 3.479095 4.041795 2.455657 2.631798 2.543567 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.075983 1.801283 0.000000 9 C 2.675157 2.775270 3.479018 0.000000 10 H 3.196495 2.918169 4.041067 1.075883 0.000000 11 C 2.017821 2.389758 2.455898 1.389415 2.121011 12 H 2.455668 2.543916 2.631570 2.129943 2.436929 13 H 2.389982 3.104592 2.544443 2.127310 3.056306 14 C 3.145267 3.446601 4.035943 1.389424 2.121042 15 H 3.447123 4.022051 4.164945 2.127330 3.056316 16 H 4.035624 4.163963 4.999787 2.129916 2.436894 11 12 13 14 15 11 C 0.000000 12 H 1.075981 0.000000 13 H 1.074213 1.801327 0.000000 14 C 2.412698 3.378540 2.706143 0.000000 15 H 2.706227 3.757066 2.557098 1.074212 0.000000 16 H 3.378513 4.251134 3.757016 1.075983 1.801331 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 -1.412168 -0.000047 -0.276915 2 1 0 -1.802926 -0.000198 -1.279328 3 6 0 -0.975687 1.206383 0.256527 4 1 0 -1.300872 2.125515 -0.198657 5 1 0 -0.821086 1.278795 1.317096 6 6 0 -0.975638 -1.206317 0.256823 7 1 0 -0.820811 -1.278367 1.317385 8 1 0 -1.300900 -2.125613 -0.197973 9 6 0 1.412045 -0.000073 0.276981 10 1 0 1.802289 -0.000233 1.279594 11 6 0 0.975697 -1.206334 -0.256881 12 1 0 1.300696 -2.125640 0.198080 13 1 0 0.821140 -1.278351 -1.317475 14 6 0 0.975793 1.206364 -0.256585 15 1 0 0.821472 1.278748 -1.317187 16 1 0 1.300746 2.125494 0.198765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903367 4.0398163 2.4735015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8182289113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320270 A.U. after 13 cycles Convg = 0.2283D-08 -V/T = 2.0017 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 -0.000166307 0.000000908 0.000133962 2 1 0.000135471 0.000001990 -0.000051029 3 6 0.000196749 -0.000086009 -0.000153864 4 1 -0.000068669 0.000042102 0.000022999 5 1 0.000094049 -0.000005111 -0.000044582 6 6 0.000199701 0.000084192 -0.000151178 7 1 0.000092441 0.000001918 -0.000043525 8 1 -0.000069415 -0.000039984 0.000028185 9 6 0.000142756 0.000001060 -0.000145738 10 1 -0.000146259 0.000002050 0.000052284 11 6 -0.000179277 0.000082934 0.000141827 12 1 0.000057656 -0.000038157 -0.000019607 13 1 -0.000084097 -0.000004389 0.000049499 14 6 -0.000176195 -0.000085082 0.000144285 15 1 -0.000085202 0.000001573 0.000050773 16 1 0.000056597 0.000040003 -0.000014290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199701 RMS 0.000097387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053879 RMS 0.000015134 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02284 0.00896 0.01732 0.01864 0.01992 Eigenvalues --- 0.02068 0.02396 0.03245 0.03705 0.03941 Eigenvalues --- 0.04007 0.04158 0.04193 0.04491 0.04953 Eigenvalues --- 0.04954 0.05174 0.05276 0.05790 0.05983 Eigenvalues --- 0.06113 0.06821 0.06849 0.09643 0.10039 Eigenvalues --- 0.10337 0.10549 0.11422 0.24764 0.24944 Eigenvalues --- 0.25001 0.25912 0.26965 0.27541 0.27749 Eigenvalues --- 0.28219 0.31671 0.32325 0.32431 0.33062 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R13 1 -0.31416 0.31404 -0.23628 0.23610 -0.23536 R21 R16 R24 R12 R22 1 0.23520 -0.16353 0.16343 -0.16065 0.16054 RFO step: Lambda0=2.766932516D-12 Lambda=-2.62932482D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038492 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R3 2.62565 -0.00002 0.00000 -0.00021 -0.00021 2.62544 R4 5.05566 0.00001 0.00000 0.00256 0.00256 5.05822 R5 5.24531 0.00002 0.00000 0.00185 0.00185 5.24716 R6 5.05593 0.00001 0.00000 0.00252 0.00252 5.05845 R7 5.24603 0.00002 0.00000 0.00174 0.00174 5.24777 R8 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 R9 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R10 5.05558 0.00001 0.00000 0.00261 0.00261 5.05819 R11 3.81311 0.00004 0.00000 0.00397 0.00397 3.81708 R12 4.51624 0.00005 0.00000 0.00306 0.00306 4.51931 R13 4.64052 0.00001 0.00000 0.00220 0.00220 4.64272 R14 4.64096 0.00001 0.00000 0.00213 0.00213 4.64309 R15 5.24521 0.00002 0.00000 0.00198 0.00198 5.24719 R16 4.51581 0.00005 0.00000 0.00320 0.00320 4.51901 R17 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R18 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R19 5.05531 0.00001 0.00000 0.00265 0.00265 5.05796 R20 3.81313 0.00004 0.00000 0.00397 0.00397 3.81710 R21 4.64054 0.00001 0.00000 0.00220 0.00220 4.64274 R22 4.51641 0.00005 0.00000 0.00304 0.00304 4.51946 R23 5.24450 0.00002 0.00000 0.00208 0.00208 5.24658 R24 4.51599 0.00005 0.00000 0.00317 0.00317 4.51916 R25 4.64097 0.00001 0.00000 0.00213 0.00213 4.64310 R26 2.03312 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62561 -0.00002 0.00000 -0.00019 -0.00020 2.62542 R28 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R29 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R30 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R31 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R32 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 A1 2.06227 0.00001 0.00000 0.00024 0.00024 2.06251 A2 2.06224 0.00001 0.00000 0.00024 0.00024 2.06248 A3 1.90825 0.00001 0.00000 0.00039 0.00039 1.90864 A4 1.51364 0.00001 0.00000 0.00055 0.00055 1.51419 A5 1.90849 0.00001 0.00000 0.00035 0.00035 1.90884 A6 1.51392 0.00001 0.00000 0.00051 0.00051 1.51443 A7 2.10324 -0.00001 0.00000 -0.00003 -0.00003 2.10322 A8 1.67925 0.00000 0.00000 0.00003 0.00003 1.67928 A9 1.86612 0.00000 0.00000 0.00008 0.00008 1.86619 A10 1.67915 0.00000 0.00000 0.00005 0.00005 1.67919 A11 1.86615 0.00000 0.00000 0.00007 0.00007 1.86622 A12 0.93555 -0.00001 0.00000 -0.00058 -0.00058 0.93497 A13 1.03836 -0.00001 0.00000 -0.00060 -0.00060 1.03776 A14 1.03838 -0.00001 0.00000 -0.00060 -0.00060 1.03778 A15 0.95732 -0.00002 0.00000 -0.00054 -0.00054 0.95678 A16 2.07642 0.00000 0.00000 0.00045 0.00045 2.07687 A17 2.07463 0.00000 0.00000 0.00017 0.00017 2.07480 A18 1.46233 0.00000 0.00000 -0.00003 -0.00003 1.46230 A19 2.22329 0.00000 0.00000 -0.00053 -0.00053 2.22276 A20 1.98622 0.00000 0.00000 0.00021 0.00021 1.98643 A21 2.28921 -0.00003 0.00000 -0.00119 -0.00119 2.28803 A22 1.49355 -0.00001 0.00000 -0.00051 -0.00051 1.49305 A23 1.52127 -0.00002 0.00000 -0.00089 -0.00089 1.52037 A24 2.14106 0.00001 0.00000 -0.00050 -0.00050 2.14056 A25 1.43496 0.00001 0.00000 0.00002 0.00002 1.43497 A26 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A27 0.85210 0.00000 0.00000 -0.00038 -0.00038 0.85172 A28 0.76133 0.00000 0.00000 -0.00039 -0.00039 0.76093 A29 2.07461 0.00000 0.00000 0.00017 0.00017 2.07478 A30 2.07648 0.00000 0.00000 0.00045 0.00044 2.07693 A31 1.46243 0.00000 0.00000 -0.00004 -0.00004 1.46239 A32 2.22315 0.00000 0.00000 -0.00051 -0.00051 2.22264 A33 1.98621 0.00000 0.00000 0.00021 0.00021 1.98642 A34 1.43529 0.00001 0.00000 -0.00003 -0.00003 1.43526 A35 2.14118 0.00001 0.00000 -0.00052 -0.00052 2.14066 A36 2.28927 -0.00003 0.00000 -0.00119 -0.00119 2.28808 A37 1.52103 -0.00002 0.00000 -0.00086 -0.00086 1.52017 A38 1.49381 -0.00001 0.00000 -0.00054 -0.00054 1.49327 A39 0.85214 0.00000 0.00000 -0.00039 -0.00039 0.85175 A40 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A41 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A42 0.93562 -0.00001 0.00000 -0.00061 -0.00061 0.93501 A43 1.03852 -0.00002 0.00000 -0.00066 -0.00066 1.03786 A44 1.90808 0.00001 0.00000 0.00038 0.00038 1.90846 A45 1.67929 -0.00001 0.00000 0.00001 0.00001 1.67930 A46 1.03850 -0.00002 0.00000 -0.00066 -0.00066 1.03785 A47 0.95751 -0.00002 0.00000 -0.00063 -0.00063 0.95688 A48 1.51345 0.00002 0.00000 0.00055 0.00055 1.51400 A49 1.86641 -0.00001 0.00000 -0.00002 -0.00002 1.86639 A50 1.90784 0.00001 0.00000 0.00041 0.00041 1.90825 A51 1.67940 -0.00001 0.00000 0.00000 0.00000 1.67939 A52 1.51317 0.00002 0.00000 0.00059 0.00059 1.51376 A53 1.86637 -0.00001 0.00000 -0.00001 -0.00001 1.86636 A54 2.06219 0.00001 0.00000 0.00021 0.00021 2.06240 A55 2.06222 0.00001 0.00000 0.00021 0.00021 2.06243 A56 2.10329 -0.00001 0.00000 0.00000 0.00000 2.10329 A57 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A58 0.85207 0.00000 0.00000 -0.00037 -0.00037 0.85170 A59 1.46231 0.00001 0.00000 -0.00002 -0.00002 1.46230 A60 2.28895 -0.00002 0.00000 -0.00114 -0.00114 2.28781 A61 0.76128 0.00000 0.00000 -0.00040 -0.00040 0.76089 A62 1.49349 -0.00001 0.00000 -0.00049 -0.00049 1.49300 A63 2.14150 0.00000 0.00000 -0.00062 -0.00062 2.14088 A64 2.22292 0.00000 0.00000 -0.00046 -0.00046 2.22246 A65 1.52082 -0.00002 0.00000 -0.00082 -0.00082 1.52000 A66 1.43560 0.00001 0.00000 -0.00011 -0.00011 1.43549 A67 2.07651 0.00000 0.00000 0.00042 0.00042 2.07694 A68 2.07459 0.00000 0.00000 0.00017 0.00017 2.07477 A69 1.98630 0.00000 0.00000 0.00022 0.00022 1.98652 A70 0.85203 0.00000 0.00000 -0.00036 -0.00036 0.85166 A71 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A72 1.46221 0.00001 0.00000 0.00000 0.00000 1.46221 A73 2.28889 -0.00002 0.00000 -0.00113 -0.00113 2.28776 A74 0.76130 0.00000 0.00000 -0.00040 -0.00040 0.76090 A75 2.22305 0.00000 0.00000 -0.00048 -0.00048 2.22258 A76 1.43527 0.00001 0.00000 -0.00006 -0.00006 1.43521 A77 1.52105 -0.00002 0.00000 -0.00086 -0.00086 1.52020 A78 2.14138 0.00000 0.00000 -0.00060 -0.00060 2.14078 A79 1.49323 -0.00001 0.00000 -0.00045 -0.00045 1.49277 A80 2.07461 0.00000 0.00000 0.00017 0.00017 2.07478 A81 2.07646 0.00000 0.00000 0.00043 0.00043 2.07689 A82 1.98631 0.00000 0.00000 0.00022 0.00022 1.98653 D1 0.31913 -0.00004 0.00000 -0.00181 -0.00181 0.31733 D2 2.87256 -0.00003 0.00000 -0.00021 -0.00021 2.87235 D3 -2.02216 -0.00002 0.00000 -0.00053 -0.00053 -2.02269 D4 -1.61119 -0.00001 0.00000 -0.00043 -0.00043 -1.61162 D5 3.10285 -0.00001 0.00000 -0.00036 -0.00036 3.10249 D6 -0.62690 0.00001 0.00000 0.00123 0.00123 -0.62567 D7 0.76156 0.00002 0.00000 0.00092 0.00092 0.76248 D8 1.17253 0.00002 0.00000 0.00102 0.00102 1.17355 D9 2.34112 -0.00003 0.00000 -0.00123 -0.00123 2.33989 D10 -1.38864 -0.00001 0.00000 0.00036 0.00036 -1.38828 D11 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00013 D12 0.41079 0.00001 0.00000 0.00014 0.00014 0.41094 D13 1.98519 -0.00002 0.00000 -0.00103 -0.00103 1.98416 D14 -1.74456 -0.00001 0.00000 0.00056 0.00056 -1.74400 D15 -0.35610 0.00000 0.00000 0.00025 0.00025 -0.35585 D16 0.05487 0.00001 0.00000 0.00034 0.00034 0.05521 D17 -2.87281 0.00003 0.00000 0.00025 0.00025 -2.87256 D18 -0.31933 0.00004 0.00000 0.00183 0.00183 -0.31749 D19 2.02213 0.00002 0.00000 0.00053 0.00053 2.02266 D20 1.61058 0.00001 0.00000 0.00052 0.00052 1.61110 D21 0.62665 -0.00001 0.00000 -0.00120 -0.00120 0.62545 D22 -3.10305 0.00001 0.00000 0.00038 0.00038 -3.10267 D23 -0.76160 -0.00002 0.00000 -0.00091 -0.00091 -0.76251 D24 -1.17315 -0.00002 0.00000 -0.00092 -0.00092 -1.17407 D25 1.38818 0.00001 0.00000 -0.00029 -0.00029 1.38789 D26 -2.34151 0.00003 0.00000 0.00129 0.00129 -2.34023 D27 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D28 -0.41161 -0.00001 0.00000 -0.00002 -0.00002 -0.41164 D29 1.74397 0.00001 0.00000 -0.00047 -0.00047 1.74350 D30 -1.98573 0.00003 0.00000 0.00111 0.00111 -1.98462 D31 0.35573 0.00000 0.00000 -0.00019 -0.00019 0.35553 D32 -0.05582 -0.00001 0.00000 -0.00020 -0.00020 -0.05603 D33 -2.46318 0.00000 0.00000 0.00011 0.00011 -2.46307 D34 -1.43465 0.00001 0.00000 0.00000 0.00000 -1.43465 D35 2.14311 0.00001 0.00000 0.00033 0.00033 2.14344 D36 -1.98457 0.00001 0.00000 0.00040 0.00040 -1.98417 D37 1.67724 -0.00001 0.00000 -0.00030 -0.00030 1.67693 D38 2.70576 -0.00001 0.00000 -0.00042 -0.00042 2.70534 D39 0.00034 0.00000 0.00000 -0.00009 -0.00009 0.00025 D40 2.15585 0.00000 0.00000 -0.00002 -0.00002 2.15583 D41 2.07071 0.00000 0.00000 0.00006 0.00006 2.07078 D42 3.09924 0.00000 0.00000 -0.00005 -0.00005 3.09919 D43 0.39382 0.00001 0.00000 0.00028 0.00028 0.39410 D44 2.54932 0.00001 0.00000 0.00035 0.00035 2.54967 D45 2.52952 0.00000 0.00000 0.00006 0.00006 2.52958 D46 -2.72514 0.00000 0.00000 -0.00005 -0.00005 -2.72519 D47 0.85262 0.00001 0.00000 0.00028 0.00028 0.85290 D48 3.00813 0.00001 0.00000 0.00035 0.00035 3.00848 D49 1.43447 -0.00001 0.00000 0.00003 0.00003 1.43450 D50 2.46305 0.00000 0.00000 -0.00009 -0.00009 2.46295 D51 -2.14264 -0.00001 0.00000 -0.00040 -0.00039 -2.14304 D52 1.98524 -0.00001 0.00000 -0.00050 -0.00050 1.98475 D53 -2.70595 0.00001 0.00000 0.00045 0.00045 -2.70551 D54 -1.67737 0.00001 0.00000 0.00032 0.00032 -1.67705 D55 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D56 -2.15518 0.00000 0.00000 -0.00008 -0.00008 -2.15526 D57 -3.09989 0.00000 0.00000 0.00015 0.00015 -3.09975 D58 -2.07131 0.00000 0.00000 0.00002 0.00002 -2.07129 D59 -0.39382 -0.00001 0.00000 -0.00028 -0.00028 -0.39410 D60 -2.54912 -0.00001 0.00000 -0.00038 -0.00038 -2.54950 D61 2.72444 0.00000 0.00000 0.00015 0.00015 2.72459 D62 -2.53017 0.00000 0.00000 0.00003 0.00003 -2.53014 D63 -0.85267 -0.00001 0.00000 -0.00027 -0.00027 -0.85294 D64 -3.00797 -0.00001 0.00000 -0.00037 -0.00037 -3.00834 D65 -0.39369 -0.00001 0.00000 -0.00034 -0.00034 -0.39404 D66 -0.85256 -0.00001 0.00000 -0.00034 -0.00034 -0.85290 D67 -2.14230 -0.00002 0.00000 -0.00047 -0.00047 -2.14276 D68 0.00034 0.00000 0.00000 -0.00009 -0.00009 0.00025 D69 -2.54920 -0.00001 0.00000 -0.00042 -0.00042 -2.54962 D70 -3.00807 -0.00001 0.00000 -0.00042 -0.00042 -3.00849 D71 1.98538 -0.00001 0.00000 -0.00054 -0.00054 1.98483 D72 -2.15517 0.00000 0.00000 -0.00017 -0.00017 -2.15534 D73 -2.07133 0.00000 0.00000 0.00000 0.00000 -2.07134 D74 -2.53020 0.00000 0.00000 0.00000 0.00000 -2.53020 D75 2.46325 0.00000 0.00000 -0.00013 -0.00013 2.46312 D76 -1.67730 0.00001 0.00000 0.00025 0.00025 -1.67705 D77 -3.09992 0.00000 0.00000 0.00010 0.00010 -3.09981 D78 2.72440 0.00000 0.00000 0.00011 0.00011 2.72451 D79 1.43466 -0.00001 0.00000 -0.00002 -0.00002 1.43464 D80 -2.70589 0.00001 0.00000 0.00036 0.00036 -2.70553 D81 2.02883 0.00001 0.00000 0.00015 0.00015 2.02898 D82 0.90309 -0.00001 0.00000 0.00021 0.00021 0.90329 D83 0.39369 0.00001 0.00000 0.00034 0.00034 0.39404 D84 0.85251 0.00001 0.00000 0.00035 0.00035 0.85286 D85 2.14276 0.00001 0.00000 0.00040 0.00040 2.14316 D86 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D87 2.54941 0.00001 0.00000 0.00039 0.00039 2.54980 D88 3.00823 0.00001 0.00000 0.00039 0.00039 3.00862 D89 -1.98470 0.00001 0.00000 0.00045 0.00045 -1.98426 D90 2.15584 0.00000 0.00000 0.00007 0.00007 2.15591 D91 3.09927 0.00000 0.00000 -0.00001 -0.00001 3.09926 D92 -2.72510 0.00000 0.00000 0.00000 0.00000 -2.72510 D93 -1.43485 0.00001 0.00000 0.00005 0.00005 -1.43480 D94 2.70570 -0.00001 0.00000 -0.00033 -0.00033 2.70537 D95 2.07073 0.00000 0.00000 0.00009 0.00009 2.07082 D96 2.52955 0.00000 0.00000 0.00009 0.00009 2.52965 D97 -2.46338 0.00000 0.00000 0.00015 0.00015 -2.46323 D98 1.67716 -0.00001 0.00000 -0.00023 -0.00023 1.67693 D99 -2.02935 -0.00001 0.00000 -0.00007 -0.00007 -2.02943 D100 -0.90263 0.00001 0.00000 -0.00027 -0.00027 -0.90290 D101 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00013 D102 -0.41176 -0.00001 0.00000 0.00003 0.00003 -0.41173 D103 -2.34118 0.00002 0.00000 0.00127 0.00127 -2.33991 D104 1.38830 0.00001 0.00000 -0.00031 -0.00031 1.38799 D105 0.35564 0.00000 0.00000 -0.00013 -0.00013 0.35551 D106 -0.05595 -0.00001 0.00000 -0.00014 -0.00014 -0.05609 D107 -1.98536 0.00002 0.00000 0.00109 0.00109 -1.98427 D108 1.74411 0.00001 0.00000 -0.00048 -0.00048 1.74363 D109 2.02160 0.00002 0.00000 0.00059 0.00059 2.02219 D110 1.61001 0.00001 0.00000 0.00058 0.00058 1.61059 D111 -0.31940 0.00004 0.00000 0.00181 0.00181 -0.31759 D112 -2.87311 0.00003 0.00000 0.00023 0.00023 -2.87288 D113 -0.76194 -0.00001 0.00000 -0.00078 -0.00078 -0.76272 D114 -1.17353 -0.00002 0.00000 -0.00079 -0.00079 -1.17432 D115 -3.10294 0.00001 0.00000 0.00044 0.00044 -3.10250 D116 0.62653 0.00000 0.00000 -0.00113 -0.00113 0.62540 D117 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D118 0.41094 0.00001 0.00000 0.00009 0.00009 0.41103 D119 -1.38876 -0.00001 0.00000 0.00038 0.00038 -1.38838 D120 2.34077 -0.00002 0.00000 -0.00121 -0.00121 2.33957 D121 -0.35601 0.00000 0.00000 0.00018 0.00018 -0.35582 D122 0.05500 0.00001 0.00000 0.00028 0.00028 0.05528 D123 -1.74471 -0.00001 0.00000 0.00057 0.00057 -1.74413 D124 1.98482 -0.00002 0.00000 -0.00101 -0.00101 1.98381 D125 -2.02163 -0.00002 0.00000 -0.00058 -0.00058 -2.02222 D126 -1.61062 -0.00001 0.00000 -0.00048 -0.00048 -1.61111 D127 2.87286 -0.00003 0.00000 -0.00019 -0.00019 2.87266 D128 0.31920 -0.00004 0.00000 -0.00178 -0.00178 0.31742 D129 0.76190 0.00001 0.00000 0.00078 0.00078 0.76269 D130 1.17291 0.00002 0.00000 0.00088 0.00088 1.17379 D131 -0.62679 0.00000 0.00000 0.00117 0.00117 -0.62562 D132 3.10274 -0.00001 0.00000 -0.00041 -0.00041 3.10233 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002013 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.314743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406278 -0.000245 0.307975 2 1 0 1.775385 -0.000437 1.318554 3 6 0 0.982285 1.206136 -0.235269 4 1 0 1.296620 2.125485 0.227054 5 1 0 0.850766 1.278374 -1.298965 6 6 0 0.981871 -1.206354 -0.235531 7 1 0 0.850137 -1.278233 -1.299225 8 1 0 1.295992 -2.125945 0.226456 9 6 0 -1.406229 0.000174 -0.307901 10 1 0 -1.774874 0.000099 -1.318653 11 6 0 -0.982327 -1.206078 0.235651 12 1 0 -1.296508 -2.125553 -0.226516 13 1 0 -0.850804 -1.278009 1.299359 14 6 0 -0.982024 1.206441 0.235405 15 1 0 -0.850676 1.278636 1.299115 16 1 0 -1.295871 2.125868 -0.227087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389331 2.121129 0.000000 4 H 2.130094 2.437238 1.075989 0.000000 5 H 2.127374 3.056416 1.074227 1.801420 0.000000 6 C 1.389323 2.121104 2.412490 3.378492 2.705911 7 H 2.127355 3.056405 2.705837 3.756884 2.556608 8 H 2.130119 2.437269 3.378515 4.251430 3.756930 9 C 2.879148 3.573236 2.676680 3.479729 2.776694 10 H 3.572904 4.422577 3.198464 4.042345 2.920335 11 C 2.676695 3.198628 3.146465 4.036457 3.447866 12 H 3.479607 4.042262 4.036475 5.000137 4.165051 13 H 2.776678 2.920518 3.447648 4.164738 4.022651 14 C 2.676816 3.198917 2.019912 2.457017 2.391356 15 H 2.777001 2.921061 2.391514 2.545064 3.105628 16 H 3.479692 4.042621 2.456821 2.631968 2.544645 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075988 1.801417 0.000000 9 C 2.676559 2.776371 3.479643 0.000000 10 H 3.198175 2.919793 4.041984 1.075880 0.000000 11 C 2.019922 2.391438 2.457025 1.389312 2.121050 12 H 2.456831 2.544944 2.631774 2.130113 2.437210 13 H 2.391593 3.105775 2.545358 2.127330 3.056378 14 C 3.146466 3.447537 4.036611 1.389319 2.121076 15 H 3.447977 4.022651 4.165327 2.127346 3.056388 16 H 4.036321 4.164461 5.000136 2.130090 2.437182 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074219 1.801465 0.000000 14 C 2.412519 3.378528 2.705865 0.000000 15 H 2.705936 3.756970 2.556645 1.074218 0.000000 16 H 3.378506 4.251422 3.756927 1.075986 1.801469 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 -1.412643 -0.000051 -0.277346 2 1 0 -1.803589 -0.000184 -1.279679 3 6 0 -0.976784 1.206266 0.256571 4 1 0 -1.300939 2.125663 -0.198823 5 1 0 -0.822207 1.278481 1.317163 6 6 0 -0.976724 -1.206225 0.256824 7 1 0 -0.821953 -1.278127 1.317410 8 1 0 -1.300931 -2.125767 -0.198239 9 6 0 1.412564 -0.000052 0.277364 10 1 0 1.803051 -0.000186 1.279879 11 6 0 0.976789 -1.206239 -0.256863 12 1 0 1.300786 -2.125763 0.198379 13 1 0 0.822208 -1.278147 -1.317467 14 6 0 0.976851 1.206279 -0.256610 15 1 0 0.822466 1.278498 -1.317220 16 1 0 1.300795 2.125659 0.198963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904701 4.0347787 2.4718474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7682907600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321983 A.U. after 8 cycles Convg = 0.2196D-08 -V/T = 2.0017 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 -0.000178453 0.000000587 0.000084469 2 1 0.000084657 0.000001793 -0.000036751 3 6 0.000044238 -0.000031773 -0.000074433 4 1 -0.000029399 0.000013235 0.000008966 5 1 0.000055150 -0.000008680 -0.000022356 6 6 0.000046747 0.000030433 -0.000072399 7 1 0.000053679 0.000005896 -0.000021245 8 1 -0.000030064 -0.000011525 0.000013478 9 6 0.000167371 0.000000745 -0.000106685 10 1 -0.000096738 0.000001843 0.000040847 11 6 -0.000028587 0.000035695 0.000066417 12 1 0.000019337 -0.000011754 -0.000004268 13 1 -0.000049562 -0.000001304 0.000026990 14 6 -0.000026071 -0.000037412 0.000068358 15 1 -0.000050776 -0.000001094 0.000028289 16 1 0.000018470 0.000013315 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178453 RMS 0.000054958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026447 RMS 0.000007942 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02284 0.00798 0.01710 0.01787 0.01944 Eigenvalues --- 0.02049 0.02399 0.03248 0.03707 0.03892 Eigenvalues --- 0.04006 0.04159 0.04191 0.04468 0.04952 Eigenvalues --- 0.04953 0.05172 0.05292 0.05787 0.05981 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10034 Eigenvalues --- 0.10332 0.10549 0.11424 0.24770 0.24949 Eigenvalues --- 0.25009 0.25911 0.26976 0.27553 0.27751 Eigenvalues --- 0.28228 0.31677 0.32331 0.32436 0.33068 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R20 R11 R14 R25 R21 1 0.31415 -0.31400 -0.23619 0.23618 0.23529 R13 R24 R16 R22 R12 1 -0.23527 0.16350 -0.16344 0.16060 -0.16055 RFO step: Lambda0=1.710050504D-12 Lambda=-5.85795996D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017962 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R2 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R3 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R4 5.05822 -0.00001 0.00000 0.00062 0.00062 5.05884 R5 5.24716 0.00000 0.00000 0.00072 0.00072 5.24788 R6 5.05845 -0.00002 0.00000 0.00059 0.00059 5.05904 R7 5.24777 0.00000 0.00000 0.00062 0.00062 5.24839 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R10 5.05819 -0.00001 0.00000 0.00066 0.00066 5.05885 R11 3.81708 0.00001 0.00000 0.00149 0.00149 3.81857 R12 4.51931 0.00003 0.00000 0.00160 0.00160 4.52091 R13 4.64272 0.00000 0.00000 0.00074 0.00074 4.64346 R14 4.64309 0.00000 0.00000 0.00066 0.00066 4.64375 R15 5.24719 0.00000 0.00000 0.00073 0.00073 5.24792 R16 4.51901 0.00003 0.00000 0.00166 0.00166 4.52067 R17 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R18 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R19 5.05796 -0.00001 0.00000 0.00069 0.00069 5.05866 R20 3.81710 0.00001 0.00000 0.00148 0.00148 3.81858 R21 4.64274 0.00000 0.00000 0.00074 0.00074 4.64348 R22 4.51946 0.00003 0.00000 0.00158 0.00158 4.52104 R23 5.24658 0.00000 0.00000 0.00083 0.00083 5.24741 R24 4.51916 0.00003 0.00000 0.00163 0.00163 4.52080 R25 4.64310 0.00000 0.00000 0.00066 0.00066 4.64376 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R28 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R29 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R30 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R31 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 A1 2.06251 0.00000 0.00000 0.00018 0.00018 2.06268 A2 2.06248 0.00000 0.00000 0.00018 0.00018 2.06266 A3 1.90864 0.00001 0.00000 0.00031 0.00031 1.90895 A4 1.51419 0.00001 0.00000 0.00036 0.00036 1.51455 A5 1.90884 0.00001 0.00000 0.00028 0.00028 1.90912 A6 1.51443 0.00001 0.00000 0.00033 0.00033 1.51475 A7 2.10322 0.00000 0.00000 -0.00003 -0.00003 2.10319 A8 1.67928 0.00000 0.00000 0.00012 0.00012 1.67940 A9 1.86619 0.00000 0.00000 0.00014 0.00014 1.86633 A10 1.67919 0.00000 0.00000 0.00013 0.00013 1.67933 A11 1.86622 0.00000 0.00000 0.00013 0.00013 1.86635 A12 0.93497 0.00000 0.00000 -0.00018 -0.00018 0.93479 A13 1.03776 0.00000 0.00000 -0.00022 -0.00022 1.03754 A14 1.03778 0.00000 0.00000 -0.00023 -0.00023 1.03755 A15 0.95678 -0.00001 0.00000 -0.00026 -0.00026 0.95652 A16 2.07687 0.00000 0.00000 0.00014 0.00014 2.07702 A17 2.07480 0.00000 0.00000 0.00006 0.00006 2.07486 A18 1.46230 0.00000 0.00000 -0.00011 -0.00011 1.46219 A19 2.22276 0.00000 0.00000 -0.00035 -0.00035 2.22241 A20 1.98643 0.00000 0.00000 0.00011 0.00011 1.98654 A21 2.28803 -0.00001 0.00000 -0.00048 -0.00048 2.28754 A22 1.49305 0.00000 0.00000 -0.00023 -0.00023 1.49281 A23 1.52037 -0.00001 0.00000 -0.00041 -0.00041 1.51997 A24 2.14056 0.00001 0.00000 0.00003 0.00003 2.14058 A25 1.43497 0.00001 0.00000 0.00026 0.00026 1.43524 A26 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A27 0.85172 0.00000 0.00000 -0.00012 -0.00012 0.85160 A28 0.76093 0.00000 0.00000 -0.00017 -0.00017 0.76076 A29 2.07478 0.00000 0.00000 0.00006 0.00006 2.07484 A30 2.07693 0.00000 0.00000 0.00013 0.00013 2.07706 A31 1.46239 0.00000 0.00000 -0.00013 -0.00013 1.46226 A32 2.22264 0.00000 0.00000 -0.00033 -0.00033 2.22231 A33 1.98642 0.00000 0.00000 0.00011 0.00011 1.98654 A34 1.43526 0.00001 0.00000 0.00022 0.00022 1.43547 A35 2.14066 0.00001 0.00000 0.00001 0.00001 2.14067 A36 2.28808 -0.00001 0.00000 -0.00049 -0.00049 2.28759 A37 1.52017 -0.00001 0.00000 -0.00038 -0.00038 1.51980 A38 1.49327 0.00000 0.00000 -0.00027 -0.00027 1.49300 A39 0.85175 0.00000 0.00000 -0.00012 -0.00012 0.85163 A40 0.85945 0.00000 0.00000 -0.00019 -0.00019 0.85926 A41 0.76092 0.00000 0.00000 -0.00017 -0.00017 0.76075 A42 0.93501 0.00000 0.00000 -0.00019 -0.00019 0.93482 A43 1.03786 -0.00001 0.00000 -0.00025 -0.00025 1.03761 A44 1.90846 0.00001 0.00000 0.00033 0.00033 1.90878 A45 1.67930 0.00000 0.00000 0.00010 0.00010 1.67940 A46 1.03785 -0.00001 0.00000 -0.00025 -0.00025 1.03759 A47 0.95688 -0.00001 0.00000 -0.00029 -0.00029 0.95659 A48 1.51400 0.00001 0.00000 0.00038 0.00038 1.51438 A49 1.86639 0.00000 0.00000 0.00008 0.00008 1.86647 A50 1.90825 0.00001 0.00000 0.00036 0.00036 1.90861 A51 1.67939 0.00000 0.00000 0.00009 0.00009 1.67948 A52 1.51376 0.00001 0.00000 0.00042 0.00042 1.51418 A53 1.86636 0.00000 0.00000 0.00009 0.00009 1.86644 A54 2.06240 0.00001 0.00000 0.00019 0.00019 2.06259 A55 2.06243 0.00000 0.00000 0.00019 0.00019 2.06262 A56 2.10329 0.00000 0.00000 -0.00005 -0.00005 2.10324 A57 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A58 0.85170 0.00000 0.00000 -0.00011 -0.00011 0.85159 A59 1.46230 0.00000 0.00000 -0.00010 -0.00010 1.46219 A60 2.28781 0.00000 0.00000 -0.00043 -0.00043 2.28738 A61 0.76089 0.00000 0.00000 -0.00016 -0.00016 0.76073 A62 1.49300 0.00000 0.00000 -0.00021 -0.00021 1.49279 A63 2.14088 0.00001 0.00000 -0.00003 -0.00003 2.14085 A64 2.22246 0.00000 0.00000 -0.00029 -0.00029 2.22218 A65 1.52000 -0.00001 0.00000 -0.00034 -0.00034 1.51966 A66 1.43549 0.00001 0.00000 0.00017 0.00017 1.43566 A67 2.07694 0.00000 0.00000 0.00012 0.00012 2.07706 A68 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A69 1.98652 0.00000 0.00000 0.00008 0.00008 1.98660 A70 0.85166 0.00000 0.00000 -0.00010 -0.00010 0.85156 A71 0.85944 0.00000 0.00000 -0.00020 -0.00020 0.85925 A72 1.46221 0.00000 0.00000 -0.00009 -0.00009 1.46212 A73 2.28776 0.00000 0.00000 -0.00042 -0.00042 2.28734 A74 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A75 2.22258 0.00000 0.00000 -0.00030 -0.00030 2.22227 A76 1.43521 0.00001 0.00000 0.00021 0.00021 1.43542 A77 1.52020 -0.00001 0.00000 -0.00037 -0.00037 1.51983 A78 2.14078 0.00001 0.00000 -0.00002 -0.00002 2.14076 A79 1.49277 0.00000 0.00000 -0.00017 -0.00017 1.49260 A80 2.07478 0.00000 0.00000 0.00008 0.00008 2.07486 A81 2.07689 0.00000 0.00000 0.00013 0.00013 2.07702 A82 1.98653 0.00000 0.00000 0.00008 0.00008 1.98661 D1 0.31733 -0.00002 0.00000 -0.00110 -0.00110 0.31623 D2 2.87235 -0.00002 0.00000 -0.00049 -0.00049 2.87186 D3 -2.02269 -0.00001 0.00000 -0.00049 -0.00049 -2.02318 D4 -1.61162 -0.00001 0.00000 -0.00031 -0.00031 -1.61193 D5 3.10249 0.00000 0.00000 -0.00003 -0.00003 3.10246 D6 -0.62567 0.00000 0.00000 0.00058 0.00058 -0.62509 D7 0.76248 0.00001 0.00000 0.00057 0.00057 0.76305 D8 1.17355 0.00002 0.00000 0.00075 0.00075 1.17430 D9 2.33989 -0.00001 0.00000 -0.00058 -0.00058 2.33931 D10 -1.38828 -0.00001 0.00000 0.00003 0.00003 -1.38825 D11 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D12 0.41094 0.00000 0.00000 0.00020 0.00020 0.41114 D13 1.98416 -0.00001 0.00000 -0.00052 -0.00052 1.98364 D14 -1.74400 -0.00001 0.00000 0.00009 0.00009 -1.74391 D15 -0.35585 0.00000 0.00000 0.00008 0.00008 -0.35577 D16 0.05521 0.00000 0.00000 0.00026 0.00026 0.05547 D17 -2.87256 0.00002 0.00000 0.00052 0.00052 -2.87204 D18 -0.31749 0.00002 0.00000 0.00112 0.00112 -0.31637 D19 2.02266 0.00001 0.00000 0.00050 0.00050 2.02316 D20 1.61110 0.00001 0.00000 0.00039 0.00039 1.61149 D21 0.62545 0.00000 0.00000 -0.00054 -0.00054 0.62490 D22 -3.10267 0.00000 0.00000 0.00006 0.00006 -3.10261 D23 -0.76251 -0.00001 0.00000 -0.00057 -0.00057 -0.76308 D24 -1.17407 -0.00001 0.00000 -0.00067 -0.00067 -1.17474 D25 1.38789 0.00001 0.00000 0.00003 0.00003 1.38792 D26 -2.34023 0.00001 0.00000 0.00063 0.00063 -2.33959 D27 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00007 D28 -0.41164 0.00000 0.00000 -0.00010 -0.00010 -0.41173 D29 1.74350 0.00001 0.00000 -0.00001 -0.00001 1.74349 D30 -1.98462 0.00001 0.00000 0.00060 0.00060 -1.98402 D31 0.35553 0.00000 0.00000 -0.00003 -0.00003 0.35551 D32 -0.05603 0.00000 0.00000 -0.00013 -0.00013 -0.05616 D33 -2.46307 0.00000 0.00000 0.00014 0.00014 -2.46293 D34 -1.43465 0.00000 0.00000 0.00007 0.00007 -1.43459 D35 2.14344 0.00001 0.00000 0.00032 0.00032 2.14376 D36 -1.98417 0.00000 0.00000 0.00020 0.00020 -1.98398 D37 1.67693 -0.00001 0.00000 -0.00023 -0.00023 1.67671 D38 2.70534 0.00000 0.00000 -0.00030 -0.00030 2.70505 D39 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D40 2.15583 0.00000 0.00000 -0.00017 -0.00017 2.15566 D41 2.07078 0.00000 0.00000 0.00004 0.00004 2.07082 D42 3.09919 0.00000 0.00000 -0.00003 -0.00003 3.09916 D43 0.39410 0.00001 0.00000 0.00022 0.00022 0.39432 D44 2.54967 0.00000 0.00000 0.00010 0.00010 2.54977 D45 2.52958 0.00000 0.00000 0.00007 0.00007 2.52965 D46 -2.72519 0.00000 0.00000 -0.00001 -0.00001 -2.72520 D47 0.85290 0.00001 0.00000 0.00025 0.00025 0.85315 D48 3.00848 0.00000 0.00000 0.00012 0.00012 3.00860 D49 1.43450 0.00000 0.00000 -0.00004 -0.00004 1.43445 D50 2.46295 0.00000 0.00000 -0.00012 -0.00012 2.46283 D51 -2.14304 -0.00001 0.00000 -0.00039 -0.00039 -2.14342 D52 1.98475 -0.00001 0.00000 -0.00029 -0.00029 1.98446 D53 -2.70551 0.00000 0.00000 0.00032 0.00032 -2.70518 D54 -1.67705 0.00001 0.00000 0.00024 0.00024 -1.67681 D55 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00013 D56 -2.15526 0.00000 0.00000 0.00008 0.00008 -2.15518 D57 -3.09975 0.00000 0.00000 0.00012 0.00012 -3.09963 D58 -2.07129 0.00000 0.00000 0.00004 0.00004 -2.07125 D59 -0.39410 -0.00001 0.00000 -0.00022 -0.00022 -0.39432 D60 -2.54950 0.00000 0.00000 -0.00013 -0.00013 -2.54963 D61 2.72459 0.00000 0.00000 0.00010 0.00010 2.72469 D62 -2.53014 0.00000 0.00000 0.00002 0.00002 -2.53012 D63 -0.85294 -0.00001 0.00000 -0.00024 -0.00024 -0.85318 D64 -3.00834 0.00000 0.00000 -0.00015 -0.00015 -3.00849 D65 -0.39404 0.00000 0.00000 -0.00024 -0.00024 -0.39427 D66 -0.85290 -0.00001 0.00000 -0.00025 -0.00025 -0.85316 D67 -2.14276 -0.00001 0.00000 -0.00042 -0.00042 -2.14319 D68 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D69 -2.54962 0.00000 0.00000 -0.00011 -0.00011 -2.54974 D70 -3.00849 0.00000 0.00000 -0.00013 -0.00013 -3.00862 D71 1.98483 -0.00001 0.00000 -0.00030 -0.00030 1.98454 D72 -2.15534 0.00000 0.00000 0.00008 0.00008 -2.15525 D73 -2.07134 0.00000 0.00000 0.00004 0.00004 -2.07130 D74 -2.53020 0.00000 0.00000 0.00002 0.00002 -2.53018 D75 2.46312 0.00000 0.00000 -0.00015 -0.00015 2.46297 D76 -1.67705 0.00001 0.00000 0.00024 0.00024 -1.67681 D77 -3.09981 0.00000 0.00000 0.00013 0.00013 -3.09969 D78 2.72451 0.00000 0.00000 0.00011 0.00011 2.72462 D79 1.43464 0.00000 0.00000 -0.00006 -0.00006 1.43459 D80 -2.70553 0.00001 0.00000 0.00032 0.00032 -2.70520 D81 2.02898 0.00000 0.00000 0.00010 0.00010 2.02908 D82 0.90329 -0.00001 0.00000 -0.00008 -0.00008 0.90321 D83 0.39404 0.00000 0.00000 0.00024 0.00024 0.39427 D84 0.85286 0.00001 0.00000 0.00026 0.00026 0.85312 D85 2.14316 0.00001 0.00000 0.00036 0.00036 2.14352 D86 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00013 D87 2.54980 0.00000 0.00000 0.00008 0.00008 2.54988 D88 3.00862 0.00000 0.00000 0.00010 0.00010 3.00873 D89 -1.98426 0.00001 0.00000 0.00020 0.00020 -1.98405 D90 2.15591 0.00000 0.00000 -0.00017 -0.00017 2.15573 D91 3.09926 0.00000 0.00000 -0.00004 -0.00004 3.09922 D92 -2.72510 0.00000 0.00000 -0.00002 -0.00002 -2.72512 D93 -1.43480 0.00000 0.00000 0.00008 0.00008 -1.43472 D94 2.70537 -0.00001 0.00000 -0.00030 -0.00030 2.70507 D95 2.07082 0.00000 0.00000 0.00004 0.00004 2.07086 D96 2.52965 0.00000 0.00000 0.00006 0.00006 2.52971 D97 -2.46323 0.00000 0.00000 0.00016 0.00016 -2.46307 D98 1.67693 -0.00001 0.00000 -0.00022 -0.00022 1.67672 D99 -2.02943 0.00000 0.00000 -0.00003 -0.00003 -2.02946 D100 -0.90290 0.00001 0.00000 0.00002 0.00002 -0.90288 D101 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D102 -0.41173 0.00000 0.00000 -0.00008 -0.00008 -0.41181 D103 -2.33991 0.00001 0.00000 0.00057 0.00057 -2.33934 D104 1.38799 0.00001 0.00000 0.00002 0.00002 1.38802 D105 0.35551 0.00000 0.00000 -0.00002 -0.00002 0.35549 D106 -0.05609 0.00000 0.00000 -0.00012 -0.00012 -0.05622 D107 -1.98427 0.00001 0.00000 0.00052 0.00052 -1.98375 D108 1.74363 0.00001 0.00000 -0.00002 -0.00002 1.74361 D109 2.02219 0.00001 0.00000 0.00055 0.00055 2.02274 D110 1.61059 0.00001 0.00000 0.00045 0.00045 1.61104 D111 -0.31759 0.00002 0.00000 0.00110 0.00110 -0.31650 D112 -2.87288 0.00002 0.00000 0.00055 0.00055 -2.87232 D113 -0.76272 -0.00001 0.00000 -0.00051 -0.00051 -0.76323 D114 -1.17432 -0.00001 0.00000 -0.00061 -0.00061 -1.17494 D115 -3.10250 0.00000 0.00000 0.00003 0.00003 -3.10247 D116 0.62540 0.00000 0.00000 -0.00051 -0.00051 0.62489 D117 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00007 D118 0.41103 0.00001 0.00000 0.00019 0.00019 0.41122 D119 -1.38838 -0.00001 0.00000 0.00004 0.00004 -1.38834 D120 2.33957 -0.00001 0.00000 -0.00051 -0.00051 2.33905 D121 -0.35582 0.00000 0.00000 0.00007 0.00007 -0.35576 D122 0.05528 0.00000 0.00000 0.00025 0.00025 0.05553 D123 -1.74413 -0.00001 0.00000 0.00010 0.00010 -1.74403 D124 1.98381 -0.00001 0.00000 -0.00045 -0.00045 1.98336 D125 -2.02222 -0.00001 0.00000 -0.00055 -0.00055 -2.02276 D126 -1.61111 -0.00001 0.00000 -0.00037 -0.00037 -1.61148 D127 2.87266 -0.00002 0.00000 -0.00052 -0.00052 2.87214 D128 0.31742 -0.00002 0.00000 -0.00107 -0.00107 0.31635 D129 0.76269 0.00001 0.00000 0.00052 0.00052 0.76320 D130 1.17379 0.00001 0.00000 0.00070 0.00070 1.17449 D131 -0.62562 0.00000 0.00000 0.00054 0.00054 -0.62507 D132 3.10233 0.00000 0.00000 0.00000 0.00000 3.10232 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.929060D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7767 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0199 -DE/DX = 0.0 ! ! R12 R(3,15) 2.3915 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4568 -DE/DX = 0.0 ! ! R14 R(4,14) 2.457 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7767 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3914 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6766 -DE/DX = 0.0 ! ! R20 R(6,11) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4568 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3916 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7764 -DE/DX = 0.0 ! ! R24 R(7,11) 2.3914 -DE/DX = 0.0 ! ! R25 R(8,11) 2.457 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1729 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1711 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3568 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.7567 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3686 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7703 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5055 -DE/DX = 0.0 ! ! A8 A(3,1,11) 96.2159 -DE/DX = 0.0 ! ! A9 A(3,1,13) 106.9248 -DE/DX = 0.0 ! ! A10 A(6,1,14) 96.2108 -DE/DX = 0.0 ! ! A11 A(6,1,15) 106.9267 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.5698 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.4593 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4604 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8196 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.9961 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8772 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7837 -DE/DX = 0.0 ! ! A19 A(1,3,16) 127.3545 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8141 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.0942 -DE/DX = 0.0 ! ! A22 A(4,3,15) 85.5452 -DE/DX = 0.0 ! ! A23 A(4,3,16) 87.1111 -DE/DX = 0.0 ! ! A24 A(5,3,15) 122.6448 -DE/DX = 0.0 ! ! A25 A(5,3,16) 82.218 -DE/DX = 0.0 ! ! A26 A(9,3,15) 49.2423 -DE/DX = 0.0 ! ! A27 A(9,3,16) 48.7997 -DE/DX = 0.0 ! ! A28 A(15,3,16) 43.5983 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.876 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.9991 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.7885 -DE/DX = 0.0 ! ! A32 A(1,6,12) 127.348 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8138 -DE/DX = 0.0 ! ! A34 A(7,6,12) 82.2341 -DE/DX = 0.0 ! ! A35 A(7,6,13) 122.6506 -DE/DX = 0.0 ! ! A36 A(8,6,9) 131.0971 -DE/DX = 0.0 ! ! A37 A(8,6,12) 87.0995 -DE/DX = 0.0 ! ! A38 A(8,6,13) 85.5578 -DE/DX = 0.0 ! ! A39 A(9,6,12) 48.8016 -DE/DX = 0.0 ! ! A40 A(9,6,13) 49.2428 -DE/DX = 0.0 ! ! A41 A(12,6,13) 43.5974 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5721 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4651 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3465 -DE/DX = 0.0 ! ! A45 A(3,9,11) 96.217 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.4642 -DE/DX = 0.0 ! ! A47 A(5,9,7) 54.8253 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.7456 -DE/DX = 0.0 ! ! A49 A(5,9,11) 106.9364 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3348 -DE/DX = 0.0 ! ! A51 A(6,9,14) 96.2221 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.732 -DE/DX = 0.0 ! ! A53 A(7,9,14) 106.9344 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1668 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1686 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.5095 -DE/DX = 0.0 ! ! A57 A(1,11,7) 49.2429 -DE/DX = 0.0 ! ! A58 A(1,11,8) 48.7986 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7834 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.082 -DE/DX = 0.0 ! ! A61 A(7,11,8) 43.5955 -DE/DX = 0.0 ! ! A62 A(7,11,12) 85.5424 -DE/DX = 0.0 ! ! A63 A(7,11,13) 122.6634 -DE/DX = 0.0 ! ! A64 A(8,11,9) 127.3378 -DE/DX = 0.0 ! ! A65 A(8,11,12) 87.0894 -DE/DX = 0.0 ! ! A66 A(8,11,13) 82.2475 -DE/DX = 0.0 ! ! A67 A(9,11,12) 118.9998 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8753 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8195 -DE/DX = 0.0 ! ! A70 A(1,14,4) 48.7965 -DE/DX = 0.0 ! ! A71 A(1,14,5) 49.2424 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7786 -DE/DX = 0.0 ! ! A73 A(1,14,16) 131.0789 -DE/DX = 0.0 ! ! A74 A(4,14,5) 43.5964 -DE/DX = 0.0 ! ! A75 A(4,14,9) 127.3442 -DE/DX = 0.0 ! ! A76 A(4,14,15) 82.2315 -DE/DX = 0.0 ! ! A77 A(4,14,16) 87.1009 -DE/DX = 0.0 ! ! A78 A(5,14,15) 122.6578 -DE/DX = 0.0 ! ! A79 A(5,14,16) 85.5296 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.8763 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.9969 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8199 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1815 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5735 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.8916 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) -92.3392 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7598 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8481 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) 43.6868 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) 67.2392 -DE/DX = 0.0 ! ! D9 D(11,1,3,4) 134.0656 -DE/DX = 0.0 ! ! D10 D(11,1,3,5) -79.5424 -DE/DX = 0.0 ! ! D11 D(11,1,3,9) -0.0074 -DE/DX = 0.0 ! ! D12 D(11,1,3,16) 23.545 -DE/DX = 0.0 ! ! D13 D(13,1,3,4) 113.6842 -DE/DX = 0.0 ! ! D14 D(13,1,3,5) -99.9238 -DE/DX = 0.0 ! ! D15 D(13,1,3,9) -20.3889 -DE/DX = 0.0 ! ! D16 D(13,1,3,16) 3.1635 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) -164.5857 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) -18.191 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) 115.8899 -DE/DX = 0.0 ! ! D20 D(2,1,6,12) 92.3093 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) 35.8356 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) -177.7697 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) -43.6888 -DE/DX = 0.0 ! ! D24 D(3,1,6,12) -67.2695 -DE/DX = 0.0 ! ! D25 D(14,1,6,7) 79.5201 -DE/DX = 0.0 ! ! D26 D(14,1,6,8) -134.0852 -DE/DX = 0.0 ! ! D27 D(14,1,6,9) -0.0043 -DE/DX = 0.0 ! ! D28 D(14,1,6,12) -23.5849 -DE/DX = 0.0 ! ! D29 D(15,1,6,7) 99.895 -DE/DX = 0.0 ! ! D30 D(15,1,6,8) -113.7103 -DE/DX = 0.0 ! ! D31 D(15,1,6,9) 20.3706 -DE/DX = 0.0 ! ! D32 D(15,1,6,12) -3.2101 -DE/DX = 0.0 ! ! D33 D(2,1,11,7) -141.1234 -DE/DX = 0.0 ! ! D34 D(2,1,11,8) -82.1996 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) 122.8099 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) -113.6847 -DE/DX = 0.0 ! ! D37 D(3,1,11,7) 96.0811 -DE/DX = 0.0 ! ! D38 D(3,1,11,8) 155.0048 -DE/DX = 0.0 ! ! D39 D(3,1,11,9) 0.0143 -DE/DX = 0.0 ! ! D40 D(3,1,11,12) 123.5197 -DE/DX = 0.0 ! ! D41 D(14,1,11,7) 118.6468 -DE/DX = 0.0 ! ! D42 D(14,1,11,8) 177.5705 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) 22.58 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) 146.0855 -DE/DX = 0.0 ! ! D45 D(15,1,11,7) 144.9343 -DE/DX = 0.0 ! ! D46 D(15,1,11,8) -156.1419 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) 48.8676 -DE/DX = 0.0 ! ! D48 D(15,1,11,12) 172.373 -DE/DX = 0.0 ! ! D49 D(2,1,14,4) 82.1906 -DE/DX = 0.0 ! ! D50 D(2,1,14,5) 141.1168 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) -122.7871 -DE/DX = 0.0 ! ! D52 D(2,1,14,16) 113.7176 -DE/DX = 0.0 ! ! D53 D(6,1,14,4) -155.0141 -DE/DX = 0.0 ! ! D54 D(6,1,14,5) -96.0879 -DE/DX = 0.0 ! ! D55 D(6,1,14,9) 0.0082 -DE/DX = 0.0 ! ! D56 D(6,1,14,16) -123.4871 -DE/DX = 0.0 ! ! D57 D(11,1,14,4) -177.6024 -DE/DX = 0.0 ! ! D58 D(11,1,14,5) -118.6762 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) -22.5801 -DE/DX = 0.0 ! ! D60 D(11,1,14,16) -146.0755 -DE/DX = 0.0 ! ! D61 D(13,1,14,4) 156.1077 -DE/DX = 0.0 ! ! D62 D(13,1,14,5) -144.9661 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) -48.87 -DE/DX = 0.0 ! ! D64 D(13,1,14,16) -172.3654 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) -22.5766 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) -48.8677 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.7714 -DE/DX = 0.0 ! ! D68 D(1,3,9,11) 0.0143 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) -146.0827 -DE/DX = 0.0 ! ! D70 D(4,3,9,7) -172.3737 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) 113.7226 -DE/DX = 0.0 ! ! D72 D(4,3,9,11) -123.4917 -DE/DX = 0.0 ! ! D73 D(15,3,9,6) -118.6788 -DE/DX = 0.0 ! ! D74 D(15,3,9,7) -144.9698 -DE/DX = 0.0 ! ! D75 D(15,3,9,10) 141.1265 -DE/DX = 0.0 ! ! D76 D(15,3,9,11) -96.0879 -DE/DX = 0.0 ! ! D77 D(16,3,9,6) -177.6062 -DE/DX = 0.0 ! ! D78 D(16,3,9,7) 156.1028 -DE/DX = 0.0 ! ! D79 D(16,3,9,10) 82.199 -DE/DX = 0.0 ! ! D80 D(16,3,9,11) -155.0153 -DE/DX = 0.0 ! ! D81 D(14,3,15,1) 116.2519 -DE/DX = 0.0 ! ! D82 D(3,5,9,14) 51.7548 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) 22.5765 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) 48.8652 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) 122.7942 -DE/DX = 0.0 ! ! D86 D(1,6,9,14) 0.0082 -DE/DX = 0.0 ! ! D87 D(8,6,9,3) 146.0928 -DE/DX = 0.0 ! ! D88 D(8,6,9,5) 172.3814 -DE/DX = 0.0 ! ! D89 D(8,6,9,10) -113.6896 -DE/DX = 0.0 ! ! D90 D(8,6,9,14) 123.5244 -DE/DX = 0.0 ! ! D91 D(12,6,9,3) 177.5744 -DE/DX = 0.0 ! ! D92 D(12,6,9,5) -156.137 -DE/DX = 0.0 ! ! D93 D(12,6,9,10) -82.208 -DE/DX = 0.0 ! ! D94 D(12,6,9,14) 155.006 -DE/DX = 0.0 ! ! D95 D(13,6,9,3) 118.6494 -DE/DX = 0.0 ! ! D96 D(13,6,9,5) 144.9381 -DE/DX = 0.0 ! ! D97 D(13,6,9,10) -141.1329 -DE/DX = 0.0 ! ! D98 D(13,6,9,14) 96.0811 -DE/DX = 0.0 ! ! D99 D(11,6,13,1) -116.2776 -DE/DX = 0.0 ! ! D100 D(6,7,9,11) -51.7323 -DE/DX = 0.0 ! ! D101 D(3,9,11,1) -0.0074 -DE/DX = 0.0 ! ! D102 D(3,9,11,8) -23.5904 -DE/DX = 0.0 ! ! D103 D(3,9,11,12) -134.067 -DE/DX = 0.0 ! ! D104 D(3,9,11,13) 79.526 -DE/DX = 0.0 ! ! D105 D(5,9,11,1) 20.369 -DE/DX = 0.0 ! ! D106 D(5,9,11,8) -3.214 -DE/DX = 0.0 ! ! D107 D(5,9,11,12) -113.6906 -DE/DX = 0.0 ! ! D108 D(5,9,11,13) 99.9024 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) 115.8628 -DE/DX = 0.0 ! ! D110 D(10,9,11,8) 92.2798 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) -18.1968 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) -164.6038 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) -43.7007 -DE/DX = 0.0 ! ! D114 D(14,9,11,8) -67.2837 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) -177.7603 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) 35.8327 -DE/DX = 0.0 ! ! D117 D(6,9,14,1) -0.0043 -DE/DX = 0.0 ! ! D118 D(6,9,14,4) 23.5504 -DE/DX = 0.0 ! ! D119 D(6,9,14,15) -79.5484 -DE/DX = 0.0 ! ! D120 D(6,9,14,16) 134.0472 -DE/DX = 0.0 ! ! D121 D(7,9,14,1) -20.3873 -DE/DX = 0.0 ! ! D122 D(7,9,14,4) 3.1674 -DE/DX = 0.0 ! ! D123 D(7,9,14,15) -99.9314 -DE/DX = 0.0 ! ! D124 D(7,9,14,16) 113.6642 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) -115.8644 -DE/DX = 0.0 ! ! D126 D(10,9,14,4) -92.3098 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) 164.5915 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) 18.1871 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) 43.6988 -DE/DX = 0.0 ! ! D130 D(11,9,14,4) 67.2534 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) -35.8454 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 177.7502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406278 -0.000245 0.307975 2 1 0 1.775385 -0.000437 1.318554 3 6 0 0.982285 1.206136 -0.235269 4 1 0 1.296620 2.125485 0.227054 5 1 0 0.850766 1.278374 -1.298965 6 6 0 0.981871 -1.206354 -0.235531 7 1 0 0.850137 -1.278233 -1.299225 8 1 0 1.295992 -2.125945 0.226456 9 6 0 -1.406229 0.000174 -0.307901 10 1 0 -1.774874 0.000099 -1.318653 11 6 0 -0.982327 -1.206078 0.235651 12 1 0 -1.296508 -2.125553 -0.226516 13 1 0 -0.850804 -1.278009 1.299359 14 6 0 -0.982024 1.206441 0.235405 15 1 0 -0.850676 1.278636 1.299115 16 1 0 -1.295871 2.125868 -0.227087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389331 2.121129 0.000000 4 H 2.130094 2.437238 1.075989 0.000000 5 H 2.127374 3.056416 1.074227 1.801420 0.000000 6 C 1.389323 2.121104 2.412490 3.378492 2.705911 7 H 2.127355 3.056405 2.705837 3.756884 2.556608 8 H 2.130119 2.437269 3.378515 4.251430 3.756930 9 C 2.879148 3.573236 2.676680 3.479729 2.776694 10 H 3.572904 4.422577 3.198464 4.042345 2.920335 11 C 2.676695 3.198628 3.146465 4.036457 3.447866 12 H 3.479607 4.042262 4.036475 5.000137 4.165051 13 H 2.776678 2.920518 3.447648 4.164738 4.022651 14 C 2.676816 3.198917 2.019912 2.457017 2.391356 15 H 2.777001 2.921061 2.391514 2.545064 3.105628 16 H 3.479692 4.042621 2.456821 2.631968 2.544645 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075988 1.801417 0.000000 9 C 2.676559 2.776371 3.479643 0.000000 10 H 3.198175 2.919793 4.041984 1.075880 0.000000 11 C 2.019922 2.391438 2.457025 1.389312 2.121050 12 H 2.456831 2.544944 2.631774 2.130113 2.437210 13 H 2.391593 3.105775 2.545358 2.127330 3.056378 14 C 3.146466 3.447537 4.036611 1.389319 2.121076 15 H 3.447977 4.022651 4.165327 2.127346 3.056388 16 H 4.036321 4.164461 5.000136 2.130090 2.437182 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074219 1.801465 0.000000 14 C 2.412519 3.378528 2.705865 0.000000 15 H 2.705936 3.756970 2.556645 1.074218 0.000000 16 H 3.378506 4.251422 3.756927 1.075986 1.801469 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 -1.412643 -0.000051 -0.277346 2 1 0 -1.803589 -0.000184 -1.279679 3 6 0 -0.976784 1.206266 0.256571 4 1 0 -1.300939 2.125663 -0.198823 5 1 0 -0.822207 1.278481 1.317163 6 6 0 -0.976724 -1.206225 0.256824 7 1 0 -0.821953 -1.278127 1.317410 8 1 0 -1.300931 -2.125767 -0.198239 9 6 0 1.412564 -0.000052 0.277364 10 1 0 1.803051 -0.000186 1.279879 11 6 0 0.976789 -1.206239 -0.256863 12 1 0 1.300786 -2.125763 0.198379 13 1 0 0.822208 -1.278147 -1.317467 14 6 0 0.976851 1.206279 -0.256610 15 1 0 0.822466 1.278498 -1.317220 16 1 0 1.300795 2.125659 0.198963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904701 4.0347787 2.4718474 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95875 2.00076 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303538 0.407689 0.438453 -0.044482 -0.049697 0.438451 2 H 0.407689 0.468920 -0.042434 -0.002382 0.002276 -0.042439 3 C 0.438453 -0.042434 5.373442 0.387648 0.397050 -0.112802 4 H -0.044482 -0.002382 0.387648 0.471752 -0.024081 0.003386 5 H -0.049697 0.002276 0.397050 -0.024081 0.474427 0.000551 6 C 0.438451 -0.042439 -0.112802 0.003386 0.000551 5.373462 7 H -0.049701 0.002277 0.000551 -0.000042 0.001854 0.397050 8 H -0.044476 -0.002381 0.003386 -0.000062 -0.000042 0.387647 9 C -0.052679 0.000011 -0.055852 0.001084 -0.006389 -0.055868 10 H 0.000011 0.000004 0.000219 -0.000017 0.000402 0.000218 11 C -0.055844 0.000217 -0.018448 0.000187 0.000461 0.093271 12 H 0.001084 -0.000017 0.000187 0.000000 -0.000011 -0.010566 13 H -0.006384 0.000401 0.000462 -0.000011 -0.000005 -0.021042 14 C -0.055828 0.000219 0.093271 -0.010554 -0.021062 -0.018448 15 H -0.006380 0.000401 -0.021045 -0.000567 0.000964 0.000461 16 H 0.001084 -0.000016 -0.010565 -0.000291 -0.000568 0.000187 7 8 9 10 11 12 1 C -0.049701 -0.044476 -0.052679 0.000011 -0.055844 0.001084 2 H 0.002277 -0.002381 0.000011 0.000004 0.000217 -0.000017 3 C 0.000551 0.003386 -0.055852 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000017 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006389 0.000402 0.000461 -0.000011 6 C 0.397050 0.387647 -0.055868 0.000218 0.093271 -0.010566 7 H 0.474431 -0.024079 -0.006393 0.000402 -0.021059 -0.000567 8 H -0.024079 0.471736 0.001084 -0.000017 -0.010554 -0.000291 9 C -0.006393 0.001084 5.303578 0.407689 0.438451 -0.044479 10 H 0.000402 -0.000017 0.407689 0.468956 -0.042450 -0.002381 11 C -0.021059 -0.010554 0.438451 -0.042450 5.373458 0.387649 12 H -0.000567 -0.000291 -0.044479 -0.002381 0.387649 0.471723 13 H 0.000964 -0.000566 -0.049701 0.002277 0.397044 -0.024071 14 C 0.000462 0.000187 0.438453 -0.042445 -0.112795 0.003386 15 H -0.000005 -0.000011 -0.049698 0.002277 0.000550 -0.000042 16 H -0.000011 0.000000 -0.044485 -0.002382 0.003386 -0.000062 13 14 15 16 1 C -0.006384 -0.055828 -0.006380 0.001084 2 H 0.000401 0.000219 0.000401 -0.000016 3 C 0.000462 0.093271 -0.021045 -0.010565 4 H -0.000011 -0.010554 -0.000567 -0.000291 5 H -0.000005 -0.021062 0.000964 -0.000568 6 C -0.021042 -0.018448 0.000461 0.000187 7 H 0.000964 0.000462 -0.000005 -0.000011 8 H -0.000566 0.000187 -0.000011 0.000000 9 C -0.049701 0.438453 -0.049698 -0.044485 10 H 0.002277 -0.042445 0.002277 -0.002382 11 C 0.397044 -0.112795 0.000550 0.003386 12 H -0.024071 0.003386 -0.000042 -0.000062 13 H 0.474402 0.000551 0.001855 -0.000042 14 C 0.000551 5.373439 0.397044 0.387649 15 H 0.001855 0.397044 0.474397 -0.024072 16 H -0.000042 0.387649 -0.024072 0.471739 Mulliken atomic charges: 1 1 C -0.224838 2 H 0.207253 3 C -0.433523 4 H 0.218431 5 H 0.223869 6 C -0.433520 7 H 0.223865 8 H 0.218441 9 C -0.224807 10 H 0.207236 11 C -0.433524 12 H 0.218459 13 H 0.223867 14 C -0.433528 15 H 0.223871 16 H 0.218449 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017585 3 C 0.008777 6 C 0.008787 9 C -0.017571 11 C 0.008801 14 C 0.008792 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8780 XY= 0.0000 XZ= 2.0268 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4172 YY= 3.3276 ZZ= 2.0896 XY= 0.0000 XZ= 2.0268 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0054 YYY= -0.0018 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0012 XXZ= -0.0031 XZZ= 0.0011 YZZ= 0.0009 YYZ= 0.0011 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6158 YYYY= -308.2513 ZZZZ= -86.4862 XXXY= 0.0000 XXXZ= 13.2156 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6618 ZZZY= 0.0000 XXYY= -111.4659 XXZZ= -73.4691 YYZZ= -68.8283 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317682907600D+02 E-N=-1.001876871570D+03 KE= 2.312270882683D+02 1|1|UNPC-CHWS-LAP29|FTS|RHF|3-21G|C6H10|MC608|23-Mar-2011|0||# opt=(ts ,modredundant,noeigen) hf/3-21g geom=connectivity||Chair TS Frozen 2|| 0,1|C,1.4062778426,-0.0002453056,0.3079753582|H,1.7753845161,-0.000436 6361,1.3185536763|C,0.9822853301,1.2061359467,-0.2352692214|H,1.296620 4573,2.1254850116,0.2270538734|H,0.8507658573,1.2783743564,-1.29896477 52|C,0.9818711755,-1.2063543581,-0.2355311244|H,0.8501370872,-1.278233 3754,-1.2992252594|H,1.2959915368,-2.1259445281,0.2264560147|C,-1.4062 285752,0.0001744594,-0.3079005001|H,-1.7748735031,0.0000985349,-1.3186 525145|C,-0.9823266359,-1.2060780732,0.2356514548|H,-1.2965075406,-2.1 255534046,-0.226515879|H,-0.8508037772,-1.2780089046,1.2993589717|C,-0 .9820242773,1.2064406194,0.2354047958|H,-0.8506761091,1.2786362977,1.2 99114861|H,-1.2958707045,2.1258682796,-0.2270869019||Version=IA32W-G09 RevB.01|State=1-A|HF=-231.619322|RMSD=2.196e-009|RMSF=5.496e-005|Dipol e=0.0000671,-0.0000851,-0.0000117|Quadrupole=-4.0902999,2.474006,1.616 2939,0.000972,1.3844067,-0.0002063|PG=C01 [X(C6H10)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 12:10:32 2011.