Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 11-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Chair boat\chairpartd9.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=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=1,18=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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44047 0.00063 -0.30474 H 1.80452 0.00031 -1.31726 C 1.07098 -1.20731 0.25417 C 1.06967 1.20863 0.25313 H 1.35906 -2.1286 -0.2173 H 0.89551 -1.27426 1.31054 H 1.35647 2.12977 -0.21939 H 0.89458 1.27636 1.30948 C -1.44037 -0.001 0.30481 H -1.80387 -0.002 1.31753 C -1.06945 -1.20844 -0.25425 C -1.07125 1.20748 -0.25312 H -1.35652 -2.13004 0.2172 H -0.89405 -1.275 -1.31063 H -1.35927 2.12826 0.21937 H -0.89673 1.2753 -1.30957 The following ModRedundant input section has been read: B 4 12 D B 3 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(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7864 estimate D2E/DX2 ! ! R5 R(1,12) 2.7871 estimate D2E/DX2 ! ! R6 R(1,14) 2.8441 estimate D2E/DX2 ! ! R7 R(1,16) 2.8455 estimate D2E/DX2 ! ! R8 R(3,5) 1.0743 estimate D2E/DX2 ! ! R9 R(3,6) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7865 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,13) 2.5972 estimate D2E/DX2 ! ! R13 R(3,14) 2.5129 estimate D2E/DX2 ! ! R14 R(4,7) 1.0743 estimate D2E/DX2 ! ! R15 R(4,8) 1.0729 estimate D2E/DX2 ! ! R16 R(4,9) 2.7868 estimate D2E/DX2 ! ! R17 R(4,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R18 R(4,15) 2.5974 estimate D2E/DX2 ! ! R19 R(4,16) 2.5126 estimate D2E/DX2 ! ! R20 R(5,11) 2.5973 estimate D2E/DX2 ! ! R21 R(6,9) 2.8441 estimate D2E/DX2 ! ! R22 R(6,11) 2.5128 estimate D2E/DX2 ! ! R23 R(7,12) 2.5972 estimate D2E/DX2 ! ! R24 R(8,9) 2.8448 estimate D2E/DX2 ! ! R25 R(8,12) 2.5122 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 estimate D2E/DX2 ! ! R29 R(11,13) 1.0743 estimate D2E/DX2 ! ! R30 R(11,14) 1.0729 estimate D2E/DX2 ! ! R31 R(12,15) 1.0743 estimate D2E/DX2 ! ! R32 R(12,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0995 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.1081 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7651 estimate D2E/DX2 ! ! A4 A(2,1,12) 108.8121 estimate D2E/DX2 ! ! A5 A(2,1,14) 86.8337 estimate D2E/DX2 ! ! A6 A(2,1,16) 86.889 estimate D2E/DX2 ! ! A7 A(3,1,4) 121.9754 estimate D2E/DX2 ! ! A8 A(3,1,12) 97.4759 estimate D2E/DX2 ! ! A9 A(3,1,16) 108.3554 estimate D2E/DX2 ! ! A10 A(4,1,11) 97.4901 estimate D2E/DX2 ! ! A11 A(4,1,14) 108.3451 estimate D2E/DX2 ! ! A12 A(11,1,12) 51.3754 estimate D2E/DX2 ! ! A13 A(11,1,16) 57.3787 estimate D2E/DX2 ! ! A14 A(12,1,14) 57.3871 estimate D2E/DX2 ! ! A15 A(14,1,16) 53.2611 estimate D2E/DX2 ! ! A16 A(1,3,5) 120.0429 estimate D2E/DX2 ! ! A17 A(1,3,6) 119.781 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.5221 estimate D2E/DX2 ! ! A19 A(1,3,13) 123.7064 estimate D2E/DX2 ! ! A20 A(5,3,6) 114.9892 estimate D2E/DX2 ! ! A21 A(5,3,9) 128.3837 estimate D2E/DX2 ! ! A22 A(5,3,13) 86.5437 estimate D2E/DX2 ! ! A23 A(5,3,14) 85.0267 estimate D2E/DX2 ! ! A24 A(6,3,13) 80.7344 estimate D2E/DX2 ! ! A25 A(6,3,14) 118.9163 estimate D2E/DX2 ! ! A26 A(9,3,13) 46.5044 estimate D2E/DX2 ! ! A27 A(9,3,14) 47.0163 estimate D2E/DX2 ! ! A28 A(13,3,14) 41.4688 estimate D2E/DX2 ! ! A29 A(1,4,7) 120.0379 estimate D2E/DX2 ! ! A30 A(1,4,8) 119.7787 estimate D2E/DX2 ! ! A31 A(1,4,9) 82.5112 estimate D2E/DX2 ! ! A32 A(1,4,15) 123.7395 estimate D2E/DX2 ! ! A33 A(7,4,8) 114.9938 estimate D2E/DX2 ! ! A34 A(7,4,9) 128.3757 estimate D2E/DX2 ! ! A35 A(7,4,15) 86.5806 estimate D2E/DX2 ! ! A36 A(7,4,16) 84.9872 estimate D2E/DX2 ! ! A37 A(8,4,15) 80.6678 estimate D2E/DX2 ! ! A38 A(8,4,16) 118.8788 estimate D2E/DX2 ! ! A39 A(9,4,15) 46.5007 estimate D2E/DX2 ! ! A40 A(9,4,16) 47.0122 estimate D2E/DX2 ! ! A41 A(15,4,16) 41.468 estimate D2E/DX2 ! ! A42 A(3,9,4) 51.378 estimate D2E/DX2 ! ! A43 A(3,9,8) 57.3895 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7336 estimate D2E/DX2 ! ! A45 A(3,9,12) 97.5025 estimate D2E/DX2 ! ! A46 A(4,9,6) 57.3937 estimate D2E/DX2 ! ! A47 A(4,9,10) 108.7919 estimate D2E/DX2 ! ! A48 A(4,9,11) 97.4729 estimate D2E/DX2 ! ! A49 A(6,9,8) 53.2752 estimate D2E/DX2 ! ! A50 A(6,9,10) 86.8021 estimate D2E/DX2 ! ! A51 A(6,9,12) 108.3625 estimate D2E/DX2 ! ! A52 A(8,9,10) 86.8643 estimate D2E/DX2 ! ! A53 A(8,9,11) 108.3623 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.0888 estimate D2E/DX2 ! ! A55 A(10,9,12) 118.116 estimate D2E/DX2 ! ! A56 A(11,9,12) 121.9735 estimate D2E/DX2 ! ! A57 A(1,11,5) 46.5072 estimate D2E/DX2 ! ! A58 A(1,11,6) 47.0196 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5258 estimate D2E/DX2 ! ! A60 A(1,11,13) 128.383 estimate D2E/DX2 ! ! A61 A(5,11,6) 41.4678 estimate D2E/DX2 ! ! A62 A(5,11,9) 123.7112 estimate D2E/DX2 ! ! A63 A(5,11,13) 86.542 estimate D2E/DX2 ! ! A64 A(5,11,14) 80.745 estimate D2E/DX2 ! ! A65 A(6,11,13) 85.0204 estimate D2E/DX2 ! ! A66 A(6,11,14) 118.9257 estimate D2E/DX2 ! ! A67 A(9,11,13) 120.0347 estimate D2E/DX2 ! ! A68 A(9,11,14) 119.7764 estimate D2E/DX2 ! ! A69 A(13,11,14) 114.9975 estimate D2E/DX2 ! ! A70 A(1,12,7) 46.4984 estimate D2E/DX2 ! ! A71 A(1,12,8) 47.0141 estimate D2E/DX2 ! ! A72 A(1,12,9) 82.4995 estimate D2E/DX2 ! ! A73 A(1,12,15) 128.3828 estimate D2E/DX2 ! ! A74 A(7,12,8) 41.4729 estimate D2E/DX2 ! ! A75 A(7,12,9) 123.726 estimate D2E/DX2 ! ! A76 A(7,12,15) 86.5905 estimate D2E/DX2 ! ! A77 A(7,12,16) 80.6939 estimate D2E/DX2 ! ! A78 A(8,12,15) 84.9929 estimate D2E/DX2 ! ! A79 A(8,12,16) 118.9107 estimate D2E/DX2 ! ! A80 A(9,12,15) 120.0393 estimate D2E/DX2 ! ! A81 A(9,12,16) 119.7684 estimate D2E/DX2 ! ! A82 A(15,12,16) 114.9931 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 14.3525 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 167.6355 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -116.0032 estimate D2E/DX2 ! ! D4 D(2,1,3,13) -93.2304 estimate D2E/DX2 ! ! D5 D(4,1,3,5) 178.7054 estimate D2E/DX2 ! ! D6 D(4,1,3,6) -28.0116 estimate D2E/DX2 ! ! D7 D(4,1,3,9) 48.3497 estimate D2E/DX2 ! ! D8 D(4,1,3,13) 71.1225 estimate D2E/DX2 ! ! D9 D(12,1,3,5) 130.3768 estimate D2E/DX2 ! ! D10 D(12,1,3,6) -76.3401 estimate D2E/DX2 ! ! D11 D(12,1,3,9) 0.0212 estimate D2E/DX2 ! ! D12 D(12,1,3,13) 22.7939 estimate D2E/DX2 ! ! D13 D(16,1,3,5) 110.8026 estimate D2E/DX2 ! ! D14 D(16,1,3,6) -95.9144 estimate D2E/DX2 ! ! D15 D(16,1,3,9) -19.5531 estimate D2E/DX2 ! ! D16 D(16,1,3,13) 3.2197 estimate D2E/DX2 ! ! D17 D(2,1,4,7) -14.3307 estimate D2E/DX2 ! ! D18 D(2,1,4,8) -167.6084 estimate D2E/DX2 ! ! D19 D(2,1,4,9) 116.0068 estimate D2E/DX2 ! ! D20 D(2,1,4,15) 93.3287 estimate D2E/DX2 ! ! D21 D(3,1,4,7) -178.6823 estimate D2E/DX2 ! ! D22 D(3,1,4,8) 28.0399 estimate D2E/DX2 ! ! D23 D(3,1,4,9) -48.3448 estimate D2E/DX2 ! ! D24 D(3,1,4,15) -71.023 estimate D2E/DX2 ! ! D25 D(11,1,4,7) -130.3112 estimate D2E/DX2 ! ! D26 D(11,1,4,8) 76.411 estimate D2E/DX2 ! ! D27 D(11,1,4,9) 0.0263 estimate D2E/DX2 ! ! D28 D(11,1,4,15) -22.6519 estimate D2E/DX2 ! ! D29 D(14,1,4,7) -110.7118 estimate D2E/DX2 ! ! D30 D(14,1,4,8) 96.0104 estimate D2E/DX2 ! ! D31 D(14,1,4,9) 19.6256 estimate D2E/DX2 ! ! D32 D(14,1,4,15) -3.0525 estimate D2E/DX2 ! ! D33 D(2,1,11,5) 83.1719 estimate D2E/DX2 ! ! D34 D(2,1,11,6) 141.3172 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.1828 estimate D2E/DX2 ! ! D36 D(2,1,11,13) 114.1284 estimate D2E/DX2 ! ! D37 D(4,1,11,5) -153.6984 estimate D2E/DX2 ! ! D38 D(4,1,11,6) -95.5531 estimate D2E/DX2 ! ! D39 D(4,1,11,9) -0.053 estimate D2E/DX2 ! ! D40 D(4,1,11,13) -122.7418 estimate D2E/DX2 ! ! D41 D(12,1,11,5) -177.3617 estimate D2E/DX2 ! ! D42 D(12,1,11,6) -119.2163 estimate D2E/DX2 ! ! D43 D(12,1,11,9) -23.7163 estimate D2E/DX2 ! ! D44 D(12,1,11,13) -146.4051 estimate D2E/DX2 ! ! D45 D(16,1,11,5) 156.5827 estimate D2E/DX2 ! ! D46 D(16,1,11,6) -145.2719 estimate D2E/DX2 ! ! D47 D(16,1,11,9) -49.7719 estimate D2E/DX2 ! ! D48 D(16,1,11,13) -172.4607 estimate D2E/DX2 ! ! D49 D(2,1,12,7) -83.1447 estimate D2E/DX2 ! ! D50 D(2,1,12,8) -141.3049 estimate D2E/DX2 ! ! D51 D(2,1,12,9) 123.0883 estimate D2E/DX2 ! ! D52 D(2,1,12,15) -114.2395 estimate D2E/DX2 ! ! D53 D(3,1,12,7) 153.7243 estimate D2E/DX2 ! ! D54 D(3,1,12,8) 95.5641 estimate D2E/DX2 ! ! D55 D(3,1,12,9) -0.0427 estimate D2E/DX2 ! ! D56 D(3,1,12,15) 122.6295 estimate D2E/DX2 ! ! D57 D(11,1,12,7) 177.4853 estimate D2E/DX2 ! ! D58 D(11,1,12,8) 119.3251 estimate D2E/DX2 ! ! D59 D(11,1,12,9) 23.7183 estimate D2E/DX2 ! ! D60 D(11,1,12,15) 146.3905 estimate D2E/DX2 ! ! D61 D(14,1,12,7) -156.4517 estimate D2E/DX2 ! ! D62 D(14,1,12,8) 145.3881 estimate D2E/DX2 ! ! D63 D(14,1,12,9) 49.7813 estimate D2E/DX2 ! ! D64 D(14,1,12,15) 172.4535 estimate D2E/DX2 ! ! D65 D(1,3,9,4) -23.711 estimate D2E/DX2 ! ! D66 D(1,3,9,8) -49.7669 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.1755 estimate D2E/DX2 ! ! D68 D(1,3,9,12) -0.0427 estimate D2E/DX2 ! ! D69 D(5,3,9,4) -146.4077 estimate D2E/DX2 ! ! D70 D(5,3,9,8) -172.4636 estimate D2E/DX2 ! ! D71 D(5,3,9,10) 114.1279 estimate D2E/DX2 ! ! D72 D(5,3,9,12) -122.7393 estimate D2E/DX2 ! ! D73 D(13,3,9,4) -177.359 estimate D2E/DX2 ! ! D74 D(13,3,9,8) 156.5851 estimate D2E/DX2 ! ! D75 D(13,3,9,10) 83.1765 estimate D2E/DX2 ! ! D76 D(13,3,9,12) -153.6907 estimate D2E/DX2 ! ! D77 D(14,3,9,4) -119.209 estimate D2E/DX2 ! ! D78 D(14,3,9,8) -145.2649 estimate D2E/DX2 ! ! D79 D(14,3,9,10) 141.3265 estimate D2E/DX2 ! ! D80 D(14,3,9,12) -95.5407 estimate D2E/DX2 ! ! D81 D(11,3,14,1) 115.686 estimate D2E/DX2 ! ! D82 D(1,4,9,3) 23.7118 estimate D2E/DX2 ! ! D83 D(1,4,9,6) 49.772 estimate D2E/DX2 ! ! D84 D(1,4,9,10) 123.0568 estimate D2E/DX2 ! ! D85 D(1,4,9,11) -0.053 estimate D2E/DX2 ! ! D86 D(7,4,9,3) 146.3897 estimate D2E/DX2 ! ! D87 D(7,4,9,6) 172.4499 estimate D2E/DX2 ! ! D88 D(7,4,9,10) -114.2653 estimate D2E/DX2 ! ! D89 D(7,4,9,11) 122.6249 estimate D2E/DX2 ! ! D90 D(15,4,9,3) 177.4805 estimate D2E/DX2 ! ! D91 D(15,4,9,6) -156.4593 estimate D2E/DX2 ! ! D92 D(15,4,9,10) -83.1745 estimate D2E/DX2 ! ! D93 D(15,4,9,11) 153.7157 estimate D2E/DX2 ! ! D94 D(16,4,9,3) 119.3276 estimate D2E/DX2 ! ! D95 D(16,4,9,6) 145.3878 estimate D2E/DX2 ! ! D96 D(16,4,9,10) -141.3275 estimate D2E/DX2 ! ! D97 D(16,4,9,11) 95.5628 estimate D2E/DX2 ! ! D98 D(12,4,16,1) -115.5977 estimate D2E/DX2 ! ! D99 D(3,6,9,11) 54.2162 estimate D2E/DX2 ! ! D100 D(4,8,9,12) -54.3118 estimate D2E/DX2 ! ! D101 D(4,9,11,1) 0.0263 estimate D2E/DX2 ! ! D102 D(4,9,11,5) 22.8037 estimate D2E/DX2 ! ! D103 D(4,9,11,13) 130.3809 estimate D2E/DX2 ! ! D104 D(4,9,11,14) -76.3448 estimate D2E/DX2 ! ! D105 D(8,9,11,1) -19.5473 estimate D2E/DX2 ! ! D106 D(8,9,11,5) 3.2301 estimate D2E/DX2 ! ! D107 D(8,9,11,13) 110.8074 estimate D2E/DX2 ! ! D108 D(8,9,11,14) -95.9183 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -115.9674 estimate D2E/DX2 ! ! D110 D(10,9,11,5) -93.19 estimate D2E/DX2 ! ! D111 D(10,9,11,13) 14.3872 estimate D2E/DX2 ! ! D112 D(10,9,11,14) 167.6616 estimate D2E/DX2 ! ! D113 D(12,9,11,1) 48.3671 estimate D2E/DX2 ! ! D114 D(12,9,11,5) 71.1445 estimate D2E/DX2 ! ! D115 D(12,9,11,13) 178.7217 estimate D2E/DX2 ! ! D116 D(12,9,11,14) -28.0039 estimate D2E/DX2 ! ! D117 D(3,9,12,1) 0.0212 estimate D2E/DX2 ! ! D118 D(3,9,12,7) -22.6538 estimate D2E/DX2 ! ! D119 D(3,9,12,15) -130.3177 estimate D2E/DX2 ! ! D120 D(3,9,12,16) 76.428 estimate D2E/DX2 ! ! D121 D(6,9,12,1) 19.6189 estimate D2E/DX2 ! ! D122 D(6,9,12,7) -3.0561 estimate D2E/DX2 ! ! D123 D(6,9,12,15) -110.72 estimate D2E/DX2 ! ! D124 D(6,9,12,16) 96.0257 estimate D2E/DX2 ! ! D125 D(10,9,12,1) 115.9752 estimate D2E/DX2 ! ! D126 D(10,9,12,7) 93.3003 estimate D2E/DX2 ! ! D127 D(10,9,12,15) -14.3636 estimate D2E/DX2 ! ! D128 D(10,9,12,16) -167.618 estimate D2E/DX2 ! ! D129 D(11,9,12,1) -48.3552 estimate D2E/DX2 ! ! D130 D(11,9,12,7) -71.0302 estimate D2E/DX2 ! ! D131 D(11,9,12,15) -178.694 estimate D2E/DX2 ! ! D132 D(11,9,12,16) 28.0516 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 1.440470 0.000627 -0.304736 2 1 0 1.804519 0.000310 -1.317265 3 6 0 1.070981 -1.207312 0.254173 4 6 0 1.069669 1.208634 0.253134 5 1 0 1.359064 -2.128600 -0.217296 6 1 0 0.895509 -1.274257 1.310535 7 1 0 1.356474 2.129771 -0.219389 8 1 0 0.894580 1.276356 1.309480 9 6 0 -1.440372 -0.001004 0.304807 10 1 0 -1.803867 -0.002002 1.317530 11 6 0 -1.069450 -1.208442 -0.254252 12 6 0 -1.071251 1.207479 -0.253121 13 1 0 -1.356518 -2.130043 0.217204 14 1 0 -0.894045 -1.274995 -1.310634 15 1 0 -1.359272 2.128264 0.219374 16 1 0 -0.896725 1.275303 -1.309565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 C 1.381310 2.113254 0.000000 4 C 1.381302 2.113340 2.415947 0.000000 5 H 2.132576 2.437338 1.074265 3.382630 0.000000 6 H 2.128712 3.058783 1.072928 2.704289 1.810815 7 H 2.132508 2.437351 3.382586 1.074256 4.258371 8 H 2.128656 3.058770 2.704330 1.072898 3.760388 9 C 2.944622 3.627732 2.786510 2.786790 3.554729 10 H 3.627324 4.467953 3.293669 3.294812 4.108801 11 C 2.786413 3.294052 2.199987 3.267343 2.597255 12 C 2.787096 3.295409 3.267679 2.199962 4.127607 13 H 3.554620 4.109155 2.597220 4.127280 2.750124 14 H 2.844117 2.984744 2.512873 3.531283 2.645852 15 H 3.555290 4.110842 4.127155 2.597424 5.069608 16 H 2.845517 2.987037 3.532778 2.512604 4.227079 6 7 8 9 10 6 H 0.000000 7 H 3.760394 0.000000 8 H 2.550614 1.810829 0.000000 9 C 2.844117 3.554902 2.844823 0.000000 10 H 2.984177 4.110271 2.985947 1.075982 0.000000 11 C 2.512758 4.126740 3.532265 1.381317 2.113141 12 C 3.531598 2.597231 2.512163 1.381291 2.113413 13 H 2.645631 5.069216 4.226591 2.132490 2.437088 14 H 3.173804 4.224699 4.071066 2.128656 3.058682 15 H 4.225141 2.750962 2.644604 2.132524 2.437548 16 H 4.071521 2.644902 3.173039 2.128546 3.058765 11 12 13 14 15 11 C 0.000000 12 C 2.415922 0.000000 13 H 1.074257 3.382549 0.000000 14 H 1.072911 2.704147 1.810878 0.000000 15 H 3.382592 1.074269 4.258309 3.760257 0.000000 16 H 2.704165 1.072909 3.760162 2.550300 1.810841 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 1.440470 0.000627 -0.304736 2 1 0 1.804519 0.000310 -1.317265 3 6 0 1.070981 -1.207312 0.254173 4 6 0 1.069669 1.208634 0.253134 5 1 0 1.359064 -2.128600 -0.217296 6 1 0 0.895509 -1.274257 1.310535 7 1 0 1.356474 2.129771 -0.219389 8 1 0 0.894580 1.276356 1.309480 9 6 0 -1.440372 -0.001004 0.304807 10 1 0 -1.803867 -0.002002 1.317530 11 6 0 -1.069450 -1.208442 -0.254252 12 6 0 -1.071251 1.207479 -0.253121 13 1 0 -1.356518 -2.130043 0.217204 14 1 0 -0.894045 -1.274995 -1.310634 15 1 0 -1.359272 2.128264 0.219374 16 1 0 -0.896725 1.275303 -1.309565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618187 3.6638404 2.3300489 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 227.7207829532 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) = -231.615186260 A.U. after 11 cycles Convg = 0.3441D-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 -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75813 -0.74719 -0.65313 -0.63690 -0.60335 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51244 -0.50425 -0.49625 Alpha occ. eigenvalues -- -0.47964 -0.30272 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28176 0.28800 0.31313 Alpha virt. eigenvalues -- 0.31975 0.32725 0.32984 0.37700 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41749 0.53957 0.53997 Alpha virt. eigenvalues -- 0.58237 0.58632 0.87531 0.88086 0.88580 Alpha virt. eigenvalues -- 0.93209 0.98206 0.99649 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08350 1.11641 1.13248 1.18320 Alpha virt. eigenvalues -- 1.24295 1.30017 1.30334 1.31628 1.33880 Alpha virt. eigenvalues -- 1.34739 1.38114 1.40391 1.41097 1.43296 Alpha virt. eigenvalues -- 1.46206 1.51037 1.60787 1.64794 1.65630 Alpha virt. eigenvalues -- 1.75810 1.86357 1.97249 2.23375 2.26213 Alpha virt. eigenvalues -- 2.66235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272741 0.405897 0.441292 0.441318 -0.046097 -0.051641 2 H 0.405897 0.464152 -0.040897 -0.040877 -0.002138 0.002194 3 C 0.441292 -0.040897 5.304109 -0.106016 0.389692 0.397100 4 C 0.441318 -0.040877 -0.106016 5.304089 0.003064 0.000593 5 H -0.046097 -0.002138 0.389692 0.003064 0.470956 -0.023630 6 H -0.051641 0.002194 0.397100 0.000593 -0.023630 0.469695 7 H -0.046109 -0.002139 0.003065 0.389704 -0.000058 -0.000016 8 H -0.051649 0.002193 0.000590 0.397117 -0.000016 0.001810 9 C -0.038454 0.000025 -0.036300 -0.036287 0.000513 -0.003750 10 H 0.000025 0.000003 0.000130 0.000134 -0.000007 0.000266 11 C -0.036316 0.000130 0.096424 -0.016871 -0.006584 -0.011855 12 C -0.036248 0.000133 -0.016859 0.096386 0.000124 0.000322 13 H 0.000513 -0.000007 -0.006589 0.000124 -0.000047 -0.000245 14 H -0.003747 0.000265 -0.011849 0.000323 -0.000244 0.000523 15 H 0.000513 -0.000007 0.000124 -0.006580 0.000000 -0.000005 16 H -0.003738 0.000263 0.000321 -0.011849 -0.000005 0.000002 7 8 9 10 11 12 1 C -0.046109 -0.051649 -0.038454 0.000025 -0.036316 -0.036248 2 H -0.002139 0.002193 0.000025 0.000003 0.000130 0.000133 3 C 0.003065 0.000590 -0.036300 0.000130 0.096424 -0.016859 4 C 0.389704 0.397117 -0.036287 0.000134 -0.016871 0.096386 5 H -0.000058 -0.000016 0.000513 -0.000007 -0.006584 0.000124 6 H -0.000016 0.001810 -0.003750 0.000266 -0.011855 0.000322 7 H 0.470984 -0.023629 0.000514 -0.000007 0.000124 -0.006582 8 H -0.023629 0.469684 -0.003748 0.000264 0.000322 -0.011868 9 C 0.000514 -0.003748 5.272769 0.405895 0.441298 0.441302 10 H -0.000007 0.000264 0.405895 0.464190 -0.040921 -0.040869 11 C 0.000124 0.000322 0.441298 -0.040921 5.304185 -0.106028 12 C -0.006582 -0.011868 0.441302 -0.040869 -0.106028 5.304107 13 H 0.000000 -0.000005 -0.046110 -0.002139 0.389700 0.003065 14 H -0.000005 0.000002 -0.051647 0.002195 0.397097 0.000592 15 H -0.000047 -0.000247 -0.046106 -0.002140 0.003065 0.389701 16 H -0.000247 0.000523 -0.051664 0.002194 0.000585 0.397112 13 14 15 16 1 C 0.000513 -0.003747 0.000513 -0.003738 2 H -0.000007 0.000265 -0.000007 0.000263 3 C -0.006589 -0.011849 0.000124 0.000321 4 C 0.000124 0.000323 -0.006580 -0.011849 5 H -0.000047 -0.000244 0.000000 -0.000005 6 H -0.000245 0.000523 -0.000005 0.000002 7 H 0.000000 -0.000005 -0.000047 -0.000247 8 H -0.000005 0.000002 -0.000247 0.000523 9 C -0.046110 -0.051647 -0.046106 -0.051664 10 H -0.002139 0.002195 -0.002140 0.002194 11 C 0.389700 0.397097 0.003065 0.000585 12 C 0.003065 0.000592 0.389701 0.397112 13 H 0.470962 -0.023621 -0.000058 -0.000016 14 H -0.023621 0.469694 -0.000016 0.001811 15 H -0.000058 -0.000016 0.470993 -0.023631 16 H -0.000016 0.001811 -0.023631 0.469695 Mulliken atomic charges: 1 1 C -0.248301 2 H 0.210808 3 C -0.414338 4 C -0.414371 5 H 0.214479 6 H 0.218638 7 H 0.214449 8 H 0.218655 9 C -0.248249 10 H 0.210786 11 C -0.414355 12 C -0.414389 13 H 0.214475 14 H 0.218627 15 H 0.214442 16 H 0.218641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037492 3 C 0.018780 4 C 0.018734 9 C -0.037463 11 C 0.018747 12 C 0.018694 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0010 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9753 YY= -35.6207 ZZ= -36.6092 XY= -0.0059 XZ= -1.9071 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2402 YY= 3.1143 ZZ= 2.1259 XY= -0.0059 XZ= -1.9071 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= -0.0044 ZZZ= 0.0003 XYY= -0.0010 XXY= -0.0047 XXZ= -0.0041 XZZ= -0.0012 YZZ= 0.0016 YYZ= 0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9002 YYYY= -307.7621 ZZZZ= -87.0835 XXXY= -0.0418 XXXZ= -13.5851 YYYX= -0.0154 YYYZ= -0.0085 ZZZX= -2.5959 ZZZY= -0.0032 XXYY= -116.4301 XXZZ= -78.7452 YYZZ= -68.7557 XXYZ= -0.0055 YYXZ= -4.1290 ZZXY= -0.0019 N-N= 2.277207829532D+02 E-N=-9.937143929861D+02 KE= 2.311158525744D+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 0.000028309 -0.000005286 0.000025768 2 1 -0.000043692 0.000007822 -0.000014870 3 6 -0.011010140 -0.000032309 -0.002622690 4 6 -0.011004305 0.000023999 -0.002593226 5 1 0.000028628 0.000017483 -0.000003987 6 1 -0.000011865 0.000025808 -0.000016854 7 1 0.000032473 -0.000007088 0.000005713 8 1 0.000000721 -0.000018978 0.000005935 9 6 -0.000005187 -0.000044635 -0.000016311 10 1 0.000020256 0.000030157 0.000012477 11 6 0.010979589 -0.000007387 0.002636578 12 6 0.010977137 0.000021046 0.002579503 13 1 -0.000016859 0.000002586 -0.000004742 14 1 0.000013140 0.000010744 0.000005391 15 1 -0.000011122 -0.000013884 -0.000000104 16 1 0.000022916 -0.000010079 0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.011010140 RMS 0.003261488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002323435 RMS 0.000461727 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 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 1.440406 0.000666 -0.304765 2 1 0 1.804461 0.000343 -1.317291 3 6 0 1.070708 -1.207350 0.254149 4 6 0 1.069668 1.208697 0.253136 5 1 0 1.358946 -2.128730 -0.217363 6 1 0 0.895375 -1.274341 1.310611 7 1 0 1.356492 2.129830 -0.219379 8 1 0 0.894590 1.276415 1.309497 9 6 0 -1.440307 -0.000966 0.304836 10 1 0 -1.803807 -0.001969 1.317556 11 6 0 -1.069177 -1.208488 -0.254225 12 6 0 -1.071250 1.207542 -0.253124 13 1 0 -1.356398 -2.130179 0.217274 14 1 0 -0.893918 -1.275063 -1.310710 15 1 0 -1.359290 2.128324 0.219362 16 1 0 -0.896735 1.275359 -1.309583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 C 1.381435 2.113371 0.000000 4 C 1.381318 2.113358 2.416048 0.000000 5 H 2.132745 2.437473 1.074404 3.382820 0.000000 6 H 2.128882 3.058942 1.073006 2.704461 1.810962 7 H 2.132527 2.437377 3.382702 1.074255 4.258561 8 H 2.128683 3.058797 2.704416 1.072911 3.760577 9 C 2.944507 3.627646 2.786239 2.786742 3.554699 10 H 3.627238 4.467888 3.293420 3.294778 4.108782 11 C 2.786147 3.293809 2.199444 3.267239 2.596918 12 C 2.787047 3.295375 3.267570 2.199961 4.127692 13 H 3.554594 4.109141 2.596886 4.127369 2.749909 14 H 2.844026 2.984620 2.512594 3.531338 2.645666 15 H 3.555269 4.110831 4.127084 2.597439 5.069718 16 H 2.845476 2.987003 3.532695 2.512623 4.227158 6 7 8 9 10 6 H 0.000000 7 H 3.760569 0.000000 8 H 2.550756 1.810838 0.000000 9 C 2.844025 3.554881 2.844783 0.000000 10 H 2.984051 4.110259 2.985913 1.075982 0.000000 11 C 2.512472 4.126675 3.532187 1.381446 2.113259 12 C 3.531661 2.597246 2.512182 1.381309 2.113432 13 H 2.645435 5.069331 4.226675 2.132664 2.437227 14 H 3.173783 4.224766 4.071153 2.128814 3.058832 15 H 4.225218 2.750994 2.644640 2.132545 2.437576 16 H 4.071615 2.644939 3.173079 2.128573 3.058792 11 12 13 14 15 11 C 0.000000 12 C 2.416031 0.000000 13 H 1.074394 3.382745 0.000000 14 H 1.072991 2.704305 1.811034 0.000000 15 H 3.382715 1.074267 4.258505 3.760417 0.000000 16 H 2.704257 1.072921 3.760355 2.550424 1.810851 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 1.440406 0.000644 -0.304765 2 1 0 1.804461 0.000319 -1.317291 3 6 0 1.070701 -1.207369 0.254149 4 6 0 1.069674 1.208678 0.253135 5 1 0 1.358933 -2.128751 -0.217363 6 1 0 0.895368 -1.274359 1.310611 7 1 0 1.356505 2.129809 -0.219379 8 1 0 0.894598 1.276397 1.309497 9 6 0 -1.440307 -0.000971 0.304835 10 1 0 -1.803807 -0.001972 1.317556 11 6 0 -1.069184 -1.208494 -0.254225 12 6 0 -1.071243 1.207536 -0.253125 13 1 0 -1.356410 -2.130184 0.217273 14 1 0 -0.893926 -1.275071 -1.310710 15 1 0 -1.359278 2.128319 0.219362 16 1 0 -0.896728 1.275351 -1.309584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614362 3.6643493 2.3301739 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 227.7199548574 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) = -231.615197849 A.U. after 8 cycles Convg = 0.4282D-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 0.000009268 0.000027690 0.000079248 2 1 -0.000045404 0.000003992 -0.000012913 3 6 -0.011029431 -0.000081837 -0.002646121 4 6 -0.010923206 -0.000049391 -0.002601142 5 1 0.000003442 0.000104410 0.000042573 6 1 0.000007878 0.000033366 -0.000071893 7 1 0.000029082 -0.000006949 0.000001647 8 1 -0.000007613 -0.000020165 -0.000006642 9 6 0.000013853 -0.000013449 -0.000068962 10 1 0.000021997 0.000026762 0.000010767 11 6 0.010999153 -0.000047769 0.002657898 12 6 0.010896012 -0.000055336 0.002587412 13 1 0.000007741 0.000087956 -0.000051164 14 1 -0.000006132 0.000015321 0.000061185 15 1 -0.000007895 -0.000013657 0.000004076 16 1 0.000031254 -0.000010945 0.000014032 ------------------------------------------------------------------- Cartesian Forces: Max 0.011029431 RMS 0.003254046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311970 RMS 0.000458541 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 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 1.440406 0.000588 -0.304765 2 1 0 1.804461 0.000277 -1.317291 3 6 0 1.070980 -1.207375 0.254175 4 6 0 1.069396 1.208672 0.253110 5 1 0 1.359083 -2.128659 -0.217286 6 1 0 0.895519 -1.274316 1.310552 7 1 0 1.356355 2.129901 -0.219456 8 1 0 0.894447 1.276440 1.309556 9 6 0 -1.440307 -0.001042 0.304835 10 1 0 -1.803807 -0.002034 1.317556 11 6 0 -1.069448 -1.208505 -0.254255 12 6 0 -1.070979 1.207525 -0.253094 13 1 0 -1.356536 -2.130104 0.217192 14 1 0 -0.894055 -1.275050 -1.310652 15 1 0 -1.359152 2.128400 0.219443 16 1 0 -0.896599 1.275372 -1.309641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 C 1.381326 2.113272 0.000000 4 C 1.381427 2.113457 2.416048 0.000000 5 H 2.132595 2.437364 1.074264 3.382746 0.000000 6 H 2.128739 3.058810 1.072940 2.704375 1.810823 7 H 2.132678 2.437487 3.382776 1.074396 4.258562 8 H 2.128827 3.058929 2.704502 1.072976 3.760563 9 C 2.944507 3.627646 2.786462 2.786519 3.554708 10 H 3.627237 4.467888 3.293635 3.294563 4.108789 11 C 2.786364 3.294018 2.199985 3.267234 2.597270 12 C 2.786830 3.295166 3.267575 2.199419 4.127542 13 H 3.554599 4.109144 2.597235 4.127210 2.750156 14 H 2.844077 2.984710 2.512892 3.531200 2.645889 15 H 3.555264 4.110828 4.127244 2.597090 5.069722 16 H 2.845425 2.986913 3.532834 2.512324 4.227146 6 7 8 9 10 6 H 0.000000 7 H 3.760583 0.000000 8 H 2.550756 1.810976 0.000000 9 C 2.844077 3.554872 2.844732 0.000000 10 H 2.984143 4.110252 2.985822 1.075982 0.000000 11 C 2.512777 4.126825 3.532328 1.381335 2.113161 12 C 3.531520 2.596894 2.511876 1.381420 2.113531 13 H 2.645668 5.069327 4.226668 2.132511 2.437116 14 H 3.173844 4.224778 4.071159 2.128683 3.058709 15 H 4.225226 2.750747 2.644407 2.132698 2.437687 16 H 4.071609 2.644716 3.173017 2.128705 3.058914 11 12 13 14 15 11 C 0.000000 12 C 2.416031 0.000000 13 H 1.074256 3.382673 0.000000 14 H 1.072924 2.704239 1.810888 0.000000 15 H 3.382788 1.074405 4.258505 3.760450 0.000000 16 H 2.704323 1.072988 3.760322 2.550424 1.810997 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 1.440406 0.000612 -0.304765 2 1 0 1.804461 0.000303 -1.317291 3 6 0 1.070989 -1.207353 0.254174 4 6 0 1.069386 1.208694 0.253110 5 1 0 1.359099 -2.128636 -0.217286 6 1 0 0.895528 -1.274296 1.310552 7 1 0 1.356338 2.129924 -0.219456 8 1 0 0.894437 1.276460 1.309556 9 6 0 -1.440307 -0.001040 0.304835 10 1 0 -1.803807 -0.002035 1.317556 11 6 0 -1.069439 -1.208501 -0.254256 12 6 0 -1.070988 1.207529 -0.253095 13 1 0 -1.356520 -2.130101 0.217192 14 1 0 -0.894045 -1.275044 -1.310653 15 1 0 -1.359168 2.128402 0.219443 16 1 0 -0.896609 1.275378 -1.309641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614357 3.6643495 2.3301740 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 227.7199507473 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) = -231.615197845 A.U. after 7 cycles Convg = 0.9927D-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 0.000009242 -0.000038043 0.000079371 2 1 -0.000045396 0.000011672 -0.000012908 3 6 -0.010929098 0.000041164 -0.002630624 4 6 -0.011023634 0.000073373 -0.002616863 5 1 0.000025228 0.000017346 -0.000008052 6 1 -0.000020189 0.000026961 -0.000029411 7 1 0.000007390 -0.000094062 0.000052391 8 1 0.000020487 -0.000026579 -0.000049012 9 6 0.000013896 -0.000075665 -0.000069045 10 1 0.000021976 0.000033574 0.000010763 11 6 0.010898331 0.000068877 0.002644514 12 6 0.010996662 0.000061447 0.002600914 13 1 -0.000013612 0.000002376 -0.000000562 14 1 0.000021460 0.000011593 0.000017983 15 1 0.000013608 -0.000099274 -0.000046656 16 1 0.000003648 -0.000014762 0.000057197 ------------------------------------------------------------------- Cartesian Forces: Max 0.011023634 RMS 0.003254053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311152 RMS 0.000458540 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 --- 0.02535 0.03355 0.03812 0.03855 0.03919 Eigenvalues --- 0.04143 0.04220 0.04425 0.04914 0.04926 Eigenvalues --- 0.05011 0.05097 0.05631 0.05876 0.06217 Eigenvalues --- 0.06547 0.06582 0.06711 0.09484 0.09885 Eigenvalues --- 0.10292 0.10374 0.12328 0.25375 0.25542 Eigenvalues --- 0.25727 0.26713 0.27797 0.28262 0.28828 Eigenvalues --- 0.28830 0.32189 0.32757 0.33117 0.33525 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 -0.31185 0.31164 -0.23766 0.23744 -0.23685 R12 R25 R22 R19 R13 1 0.23656 -0.16363 0.16355 -0.16090 0.16079 RFO step: Lambda0=3.378108557D-11 Lambda=-4.99642560D-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)= 0.00853360 RMS(Int)= 0.00010921 Iteration 2 RMS(Cart)= 0.00007567 RMS(Int)= 0.00007482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 -0.00130 -0.00130 2.03202 R2 2.61030 0.00060 0.00000 0.00286 0.00274 2.61304 R3 2.61028 0.00060 0.00000 0.00293 0.00280 2.61308 R4 5.26556 -0.00134 0.00000 -0.07026 -0.07021 5.19534 R5 5.26685 -0.00134 0.00000 -0.07032 -0.07027 5.19658 R6 5.37460 -0.00057 0.00000 -0.03451 -0.03450 5.34010 R7 5.37725 -0.00057 0.00000 -0.03453 -0.03452 5.34273 R8 2.03007 0.00058 0.00000 0.00068 0.00064 2.03070 R9 2.02754 0.00038 0.00000 0.00083 0.00084 2.02838 R10 5.26574 -0.00137 0.00000 -0.07078 -0.07074 5.19500 R11 4.15737 -0.00232 0.00000 -0.10196 -0.10197 4.05541 R12 4.90804 -0.00136 0.00000 -0.07369 -0.07365 4.83438 R13 4.74864 -0.00111 0.00000 -0.05877 -0.05877 4.68987 R14 2.03005 0.00059 0.00000 0.00069 0.00064 2.03069 R15 2.02748 0.00038 0.00000 0.00084 0.00085 2.02833 R16 5.26627 -0.00136 0.00000 -0.07070 -0.07066 5.19561 R17 4.15733 -0.00232 0.00000 -0.10188 -0.10189 4.05544 R18 4.90842 -0.00136 0.00000 -0.07367 -0.07364 4.83478 R19 4.74813 -0.00111 0.00000 -0.05862 -0.05862 4.68952 R20 4.90810 -0.00137 0.00000 -0.07378 -0.07375 4.83435 R21 5.37460 -0.00058 0.00000 -0.03543 -0.03542 5.33918 R22 4.74842 -0.00115 0.00000 -0.05986 -0.05987 4.68855 R23 4.90806 -0.00137 0.00000 -0.07369 -0.07366 4.83439 R24 5.37594 -0.00056 0.00000 -0.03526 -0.03525 5.34069 R25 4.74730 -0.00114 0.00000 -0.05962 -0.05964 4.68766 R26 2.03331 0.00000 0.00000 -0.00117 -0.00117 2.03214 R27 2.61031 0.00062 0.00000 0.00286 0.00274 2.61305 R28 2.61026 0.00063 0.00000 0.00293 0.00282 2.61308 R29 2.03005 0.00058 0.00000 0.00064 0.00059 2.03064 R30 2.02751 0.00039 0.00000 0.00086 0.00088 2.02839 R31 2.03007 0.00057 0.00000 0.00064 0.00059 2.03066 R32 2.02750 0.00039 0.00000 0.00086 0.00088 2.02838 A1 2.06123 0.00003 0.00000 0.00000 -0.00002 2.06121 A2 2.06138 0.00003 0.00000 -0.00001 -0.00003 2.06135 A3 1.89831 0.00005 0.00000 0.00124 0.00123 1.89954 A4 1.89913 0.00005 0.00000 0.00119 0.00119 1.90032 A5 1.51553 -0.00008 0.00000 -0.00233 -0.00231 1.51323 A6 1.51650 -0.00008 0.00000 -0.00237 -0.00235 1.51415 A7 2.12887 -0.00015 0.00000 -0.00485 -0.00501 2.12386 A8 1.70128 0.00000 0.00000 -0.00324 -0.00321 1.69807 A9 1.89116 0.00001 0.00000 -0.00375 -0.00380 1.88736 A10 1.70152 0.00000 0.00000 -0.00323 -0.00320 1.69832 A11 1.89098 0.00001 0.00000 -0.00372 -0.00377 1.88721 A12 0.89667 0.00044 0.00000 0.01262 0.01271 0.90938 A13 1.00145 0.00042 0.00000 0.01189 0.01192 1.01337 A14 1.00159 0.00042 0.00000 0.01187 0.01190 1.01349 A15 0.92958 0.00032 0.00000 0.00918 0.00916 0.93874 A16 2.09514 -0.00020 0.00000 -0.00800 -0.00815 2.08699 A17 2.09057 -0.00003 0.00000 -0.00151 -0.00177 2.08880 A18 1.44028 0.00001 0.00000 0.00324 0.00321 1.44350 A19 2.15908 0.00038 0.00000 0.01430 0.01437 2.17346 A20 2.00694 -0.00014 0.00000 -0.00712 -0.00748 1.99946 A21 2.24072 0.00052 0.00000 0.01844 0.01853 2.25924 A22 1.51047 0.00015 0.00000 0.00914 0.00912 1.51959 A23 1.48400 0.00011 0.00000 0.00515 0.00515 1.48914 A24 1.40908 0.00024 0.00000 0.01124 0.01120 1.42028 A25 2.07548 0.00061 0.00000 0.02291 0.02291 2.09839 A26 0.81166 0.00041 0.00000 0.01087 0.01096 0.82262 A27 0.82059 0.00039 0.00000 0.01170 0.01176 0.83235 A28 0.72377 0.00035 0.00000 0.00925 0.00928 0.73305 A29 2.09506 -0.00020 0.00000 -0.00803 -0.00817 2.08689 A30 2.09053 -0.00003 0.00000 -0.00149 -0.00175 2.08878 A31 1.44009 0.00000 0.00000 0.00320 0.00318 1.44327 A32 2.15966 0.00038 0.00000 0.01423 0.01429 2.17395 A33 2.00702 -0.00014 0.00000 -0.00714 -0.00749 1.99953 A34 2.24058 0.00052 0.00000 0.01846 0.01854 2.25911 A35 1.51112 0.00016 0.00000 0.00916 0.00914 1.52025 A36 1.48331 0.00011 0.00000 0.00517 0.00516 1.48847 A37 1.40792 0.00024 0.00000 0.01132 0.01127 1.41919 A38 2.07483 0.00062 0.00000 0.02297 0.02297 2.09780 A39 0.81159 0.00041 0.00000 0.01086 0.01095 0.82254 A40 0.82052 0.00040 0.00000 0.01171 0.01177 0.83228 A41 0.72375 0.00035 0.00000 0.00925 0.00927 0.73302 A42 0.89671 0.00043 0.00000 0.01270 0.01279 0.90950 A43 1.00164 0.00043 0.00000 0.01234 0.01238 1.01401 A44 1.89776 0.00006 0.00000 0.00115 0.00115 1.89891 A45 1.70174 0.00000 0.00000 -0.00307 -0.00304 1.69870 A46 1.00171 0.00043 0.00000 0.01234 0.01237 1.01408 A47 1.89878 0.00005 0.00000 0.00107 0.00107 1.89984 A48 1.70122 0.00000 0.00000 -0.00303 -0.00300 1.69822 A49 0.92983 0.00035 0.00000 0.01004 0.01004 0.93986 A50 1.51498 -0.00008 0.00000 -0.00248 -0.00246 1.51253 A51 1.89128 0.00002 0.00000 -0.00314 -0.00318 1.88810 A52 1.51607 -0.00009 0.00000 -0.00255 -0.00253 1.51354 A53 1.89128 0.00003 0.00000 -0.00314 -0.00318 1.88810 A54 2.06104 0.00003 0.00000 0.00007 0.00004 2.06108 A55 2.06151 0.00002 0.00000 -0.00002 -0.00004 2.06147 A56 2.12884 -0.00013 0.00000 -0.00484 -0.00498 2.12386 A57 0.81170 0.00040 0.00000 0.01084 0.01093 0.82263 A58 0.82065 0.00040 0.00000 0.01192 0.01199 0.83264 A59 1.44035 0.00000 0.00000 0.00305 0.00302 1.44337 A60 2.24071 0.00052 0.00000 0.01843 0.01851 2.25922 A61 0.72375 0.00035 0.00000 0.00917 0.00920 0.73295 A62 2.15917 0.00037 0.00000 0.01407 0.01414 2.17330 A63 1.51044 0.00016 0.00000 0.00919 0.00918 1.51962 A64 1.40927 0.00027 0.00000 0.01210 0.01208 1.42134 A65 1.48389 0.00010 0.00000 0.00484 0.00482 1.48871 A66 2.07564 0.00063 0.00000 0.02364 0.02366 2.09930 A67 2.09500 -0.00018 0.00000 -0.00803 -0.00817 2.08683 A68 2.09049 -0.00009 0.00000 -0.00237 -0.00266 2.08783 A69 2.00708 -0.00010 0.00000 -0.00641 -0.00677 2.00031 A70 0.81155 0.00040 0.00000 0.01085 0.01093 0.82248 A71 0.82055 0.00040 0.00000 0.01193 0.01200 0.83256 A72 1.43989 0.00000 0.00000 0.00306 0.00303 1.44292 A73 2.24070 0.00052 0.00000 0.01842 0.01850 2.25920 A74 0.72384 0.00035 0.00000 0.00915 0.00917 0.73301 A75 2.15943 0.00037 0.00000 0.01405 0.01411 2.17354 A76 1.51129 0.00016 0.00000 0.00917 0.00916 1.52045 A77 1.40837 0.00027 0.00000 0.01214 0.01212 1.42050 A78 1.48341 0.00009 0.00000 0.00482 0.00480 1.48821 A79 2.07538 0.00063 0.00000 0.02366 0.02368 2.09906 A80 2.09508 -0.00019 0.00000 -0.00810 -0.00823 2.08685 A81 2.09035 -0.00008 0.00000 -0.00232 -0.00261 2.08774 A82 2.00701 -0.00010 0.00000 -0.00641 -0.00677 2.00024 D1 0.25050 0.00049 0.00000 0.02224 0.02220 0.27270 D2 2.92579 -0.00045 0.00000 -0.01991 -0.01988 2.90591 D3 -2.02464 -0.00007 0.00000 0.00060 0.00059 -2.02405 D4 -1.62718 0.00013 0.00000 0.00432 0.00435 -1.62283 D5 3.11900 0.00012 0.00000 0.00179 0.00176 3.12076 D6 -0.48889 -0.00082 0.00000 -0.04036 -0.04032 -0.52921 D7 0.84386 -0.00045 0.00000 -0.01986 -0.01985 0.82402 D8 1.24132 -0.00024 0.00000 -0.01613 -0.01608 1.22524 D9 2.27551 0.00056 0.00000 0.02155 0.02151 2.29701 D10 -1.33239 -0.00037 0.00000 -0.02060 -0.02057 -1.35296 D11 0.00037 0.00000 0.00000 -0.00010 -0.00010 0.00027 D12 0.39783 0.00021 0.00000 0.00363 0.00366 0.40149 D13 1.93387 0.00041 0.00000 0.01724 0.01719 1.95106 D14 -1.67402 -0.00053 0.00000 -0.02491 -0.02489 -1.69891 D15 -0.34127 -0.00015 0.00000 -0.00441 -0.00442 -0.34568 D16 0.05619 0.00005 0.00000 -0.00068 -0.00066 0.05554 D17 -0.25012 -0.00049 0.00000 -0.02221 -0.02217 -0.27229 D18 -2.92532 0.00045 0.00000 0.01995 0.01992 -2.90539 D19 2.02470 0.00007 0.00000 -0.00058 -0.00058 2.02412 D20 1.62889 -0.00013 0.00000 -0.00434 -0.00437 1.62452 D21 -3.11859 -0.00011 0.00000 -0.00176 -0.00173 -3.12033 D22 0.48939 0.00082 0.00000 0.04040 0.04036 0.52975 D23 -0.84378 0.00045 0.00000 0.01987 0.01986 -0.82392 D24 -1.23958 0.00024 0.00000 0.01611 0.01607 -1.22352 D25 -2.27436 -0.00057 0.00000 -0.02158 -0.02154 -2.29590 D26 1.33362 0.00037 0.00000 0.02058 0.02056 1.35418 D27 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D28 -0.39535 -0.00021 0.00000 -0.00370 -0.00374 -0.39909 D29 -1.93229 -0.00041 0.00000 -0.01728 -0.01723 -1.94951 D30 1.67570 0.00053 0.00000 0.02489 0.02487 1.70056 D31 0.34253 0.00015 0.00000 0.00435 0.00436 0.34689 D32 -0.05328 -0.00005 0.00000 0.00060 0.00057 -0.05270 D33 1.45162 -0.00013 0.00000 -0.00432 -0.00434 1.44729 D34 2.46645 -0.00004 0.00000 -0.00277 -0.00278 2.46367 D35 -2.14994 -0.00004 0.00000 0.00104 0.00105 -2.14890 D36 1.99192 0.00002 0.00000 0.00256 0.00259 1.99451 D37 -2.68254 -0.00008 0.00000 -0.00545 -0.00547 -2.68802 D38 -1.66772 0.00001 0.00000 -0.00390 -0.00392 -1.67164 D39 -0.00093 0.00001 0.00000 -0.00009 -0.00009 -0.00102 D40 -2.14225 0.00007 0.00000 0.00143 0.00145 -2.14080 D41 -3.09555 -0.00001 0.00000 -0.00104 -0.00102 -3.09656 D42 -2.08072 0.00008 0.00000 0.00051 0.00053 -2.08018 D43 -0.41393 0.00008 0.00000 0.00432 0.00436 -0.40956 D44 -2.55525 0.00014 0.00000 0.00584 0.00591 -2.54934 D45 2.73288 -0.00005 0.00000 -0.00189 -0.00187 2.73102 D46 -2.53547 0.00004 0.00000 -0.00034 -0.00031 -2.53579 D47 -0.86868 0.00004 0.00000 0.00347 0.00352 -0.86517 D48 -3.01001 0.00010 0.00000 0.00499 0.00506 -3.00495 D49 -1.45115 0.00013 0.00000 0.00431 0.00433 -1.44682 D50 -2.46624 0.00004 0.00000 0.00280 0.00282 -2.46342 D51 2.14830 0.00005 0.00000 -0.00093 -0.00094 2.14735 D52 -1.99386 -0.00002 0.00000 -0.00255 -0.00258 -1.99644 D53 2.68300 0.00008 0.00000 0.00545 0.00548 2.68848 D54 1.66791 -0.00001 0.00000 0.00395 0.00397 1.67188 D55 -0.00075 0.00000 0.00000 0.00021 0.00021 -0.00053 D56 2.14029 -0.00008 0.00000 -0.00141 -0.00143 2.13886 D57 3.09770 0.00001 0.00000 0.00091 0.00089 3.09859 D58 2.08262 -0.00008 0.00000 -0.00060 -0.00062 2.08200 D59 0.41396 -0.00008 0.00000 -0.00433 -0.00438 0.40958 D60 2.55500 -0.00015 0.00000 -0.00595 -0.00602 2.54898 D61 -2.73060 0.00005 0.00000 0.00178 0.00175 -2.72884 D62 2.53750 -0.00004 0.00000 0.00027 0.00024 2.53775 D63 0.86885 -0.00004 0.00000 -0.00346 -0.00351 0.86533 D64 3.00988 -0.00011 0.00000 -0.00508 -0.00515 3.00473 D65 -0.41384 0.00007 0.00000 0.00449 0.00454 -0.40929 D66 -0.86860 0.00004 0.00000 0.00380 0.00385 -0.86475 D67 -2.14982 -0.00004 0.00000 0.00130 0.00131 -2.14851 D68 -0.00075 0.00000 0.00000 0.00021 0.00021 -0.00053 D69 -2.55530 0.00015 0.00000 0.00581 0.00588 -2.54942 D70 -3.01006 0.00011 0.00000 0.00512 0.00519 -3.00487 D71 1.99191 0.00003 0.00000 0.00262 0.00265 1.99455 D72 -2.14221 0.00007 0.00000 0.00153 0.00155 -2.14066 D73 -3.09550 -0.00001 0.00000 -0.00095 -0.00092 -3.09642 D74 2.73293 -0.00004 0.00000 -0.00164 -0.00161 2.73131 D75 1.45170 -0.00012 0.00000 -0.00414 -0.00415 1.44755 D76 -2.68241 -0.00008 0.00000 -0.00523 -0.00525 -2.68766 D77 -2.08059 0.00009 0.00000 0.00084 0.00086 -2.07973 D78 -2.53535 0.00006 0.00000 0.00014 0.00017 -2.53518 D79 2.46661 -0.00002 0.00000 -0.00236 -0.00237 2.46424 D80 -1.66750 0.00002 0.00000 -0.00344 -0.00347 -1.67097 D81 2.01910 0.00007 0.00000 -0.00024 -0.00017 2.01893 D82 0.41385 -0.00007 0.00000 -0.00450 -0.00455 0.40930 D83 0.86869 -0.00004 0.00000 -0.00379 -0.00384 0.86485 D84 2.14775 0.00006 0.00000 -0.00110 -0.00111 2.14663 D85 -0.00093 0.00001 0.00000 -0.00009 -0.00009 -0.00102 D86 2.55498 -0.00015 0.00000 -0.00589 -0.00595 2.54903 D87 3.00982 -0.00012 0.00000 -0.00517 -0.00524 3.00458 D88 -1.99431 -0.00002 0.00000 -0.00248 -0.00252 -1.99682 D89 2.14021 -0.00007 0.00000 -0.00148 -0.00149 2.13871 D90 3.09762 0.00000 0.00000 0.00083 0.00081 3.09843 D91 -2.73073 0.00004 0.00000 0.00154 0.00152 -2.72921 D92 -1.45167 0.00013 0.00000 0.00423 0.00425 -1.44742 D93 2.68285 0.00008 0.00000 0.00524 0.00527 2.68811 D94 2.08266 -0.00009 0.00000 -0.00094 -0.00096 2.08170 D95 2.53750 -0.00006 0.00000 -0.00022 -0.00025 2.53725 D96 -2.46663 0.00003 0.00000 0.00247 0.00248 -2.46415 D97 1.66788 -0.00001 0.00000 0.00347 0.00350 1.67138 D98 -2.01756 -0.00007 0.00000 0.00021 0.00015 -2.01741 D99 0.94625 -0.00033 0.00000 -0.01101 -0.01119 0.93506 D100 -0.94792 0.00034 0.00000 0.01111 0.01129 -0.93663 D101 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D102 0.39800 0.00018 0.00000 0.00378 0.00381 0.40180 D103 2.27558 0.00056 0.00000 0.02156 0.02152 2.29709 D104 -1.33247 -0.00037 0.00000 -0.02082 -0.02078 -1.35325 D105 -0.34116 -0.00015 0.00000 -0.00411 -0.00412 -0.34528 D106 0.05638 0.00004 0.00000 -0.00039 -0.00036 0.05601 D107 1.93395 0.00041 0.00000 0.01739 0.01735 1.95130 D108 -1.67409 -0.00052 0.00000 -0.02499 -0.02495 -1.69904 D109 -2.02401 -0.00008 0.00000 0.00073 0.00072 -2.02329 D110 -1.62647 0.00011 0.00000 0.00445 0.00448 -1.62200 D111 0.25110 0.00048 0.00000 0.02223 0.02219 0.27329 D112 2.92625 -0.00045 0.00000 -0.02015 -0.02011 2.90613 D113 0.84417 -0.00045 0.00000 -0.01939 -0.01939 0.82478 D114 1.24171 -0.00026 0.00000 -0.01567 -0.01563 1.22607 D115 3.11928 0.00011 0.00000 0.00211 0.00208 3.12136 D116 -0.48876 -0.00082 0.00000 -0.04027 -0.04022 -0.52899 D117 0.00037 0.00000 0.00000 -0.00010 -0.00010 0.00027 D118 -0.39538 -0.00019 0.00000 -0.00388 -0.00391 -0.39929 D119 -2.27447 -0.00056 0.00000 -0.02157 -0.02153 -2.29600 D120 1.33392 0.00037 0.00000 0.02079 0.02075 1.35467 D121 0.34241 0.00015 0.00000 0.00405 0.00406 0.34647 D122 -0.05334 -0.00004 0.00000 0.00027 0.00025 -0.05309 D123 -1.93243 -0.00041 0.00000 -0.01742 -0.01737 -1.94980 D124 1.67596 0.00052 0.00000 0.02494 0.02491 1.70088 D125 2.02415 0.00008 0.00000 -0.00073 -0.00073 2.02342 D126 1.62840 -0.00012 0.00000 -0.00451 -0.00453 1.62386 D127 -0.25069 -0.00048 0.00000 -0.02220 -0.02216 -0.27285 D128 -2.92549 0.00045 0.00000 0.02016 0.02013 -2.90536 D129 -0.84396 0.00045 0.00000 0.01938 0.01937 -0.82458 D130 -1.23971 0.00026 0.00000 0.01560 0.01557 -1.22414 D131 -3.11880 -0.00011 0.00000 -0.00209 -0.00206 -3.12086 D132 0.48959 0.00082 0.00000 0.04027 0.04023 0.52982 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050857 0.001800 NO RMS Displacement 0.008530 0.001200 NO Predicted change in Energy=-2.043103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426178 0.000625 -0.304376 2 1 0 1.790905 0.000339 -1.315929 3 6 0 1.044145 -1.206919 0.250523 4 6 0 1.042852 1.208225 0.249568 5 1 0 1.345354 -2.125359 -0.219061 6 1 0 0.885230 -1.278539 1.309647 7 1 0 1.342799 2.126542 -0.221052 8 1 0 0.884348 1.280625 1.308675 9 6 0 -1.425731 -0.001015 0.304601 10 1 0 -1.789745 -0.001936 1.316479 11 6 0 -1.042550 -1.208057 -0.250619 12 6 0 -1.044339 1.207087 -0.249577 13 1 0 -1.342791 -2.126785 0.218947 14 1 0 -0.884337 -1.278376 -1.309942 15 1 0 -1.345547 2.124976 0.221038 16 1 0 -0.887005 1.278658 -1.308943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075298 0.000000 3 C 1.382760 2.113976 0.000000 4 C 1.382783 2.114084 2.415145 0.000000 5 H 2.129229 2.433151 1.074601 3.379926 0.000000 6 H 2.129309 3.057683 1.073372 2.707879 1.807144 7 H 2.129182 2.433166 3.379873 1.074596 4.251902 8 H 2.129299 3.057699 2.707969 1.073347 3.761280 9 C 2.916203 3.601787 2.749076 2.749399 3.530718 10 H 3.601296 4.444168 3.258708 3.259815 4.086031 11 C 2.749258 3.259383 2.146029 3.230714 2.558227 12 C 2.749910 3.260668 3.230990 2.146046 4.100825 13 H 3.530854 4.086631 2.558245 4.100552 2.723596 14 H 2.825860 2.965142 2.481774 3.511313 2.622770 15 H 3.531485 4.088237 4.100369 2.558456 5.049751 16 H 2.827249 2.967381 3.512744 2.481585 4.214095 6 7 8 9 10 6 H 0.000000 7 H 3.761248 0.000000 8 H 2.559164 1.807157 0.000000 9 C 2.825372 3.530945 2.826169 0.000000 10 H 2.963992 4.087450 2.965770 1.075362 0.000000 11 C 2.481075 4.100039 3.512531 1.382768 2.113959 12 C 3.511802 2.558249 2.480603 1.382782 2.114213 13 H 2.621684 5.049434 4.214036 2.129111 2.432967 14 H 3.161268 4.211803 4.066188 2.128734 3.057310 15 H 4.212524 2.724454 2.620747 2.129144 2.433323 16 H 4.066582 2.621915 3.160635 2.128689 3.057401 11 12 13 14 15 11 C 0.000000 12 C 2.415145 0.000000 13 H 1.074569 3.379837 0.000000 14 H 1.073378 2.706936 1.807617 0.000000 15 H 3.379849 1.074581 4.251763 3.760242 0.000000 16 H 2.707028 1.073374 3.760218 2.557036 1.807583 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 -1.427277 0.000664 0.298929 2 1 0 -1.795872 0.000386 1.309079 3 6 0 -1.043153 -1.206890 -0.254504 4 6 0 -1.041805 1.208254 -0.253544 5 1 0 -1.346179 -2.125322 0.213924 6 1 0 -0.880188 -1.278514 -1.313012 7 1 0 -1.343529 2.126578 0.215925 8 1 0 -0.879247 1.280650 -1.312037 9 6 0 1.426942 -0.001046 -0.299130 10 1 0 1.794824 -0.001976 -1.309608 11 6 0 1.041609 -1.208079 0.254619 12 6 0 1.043461 1.207066 0.253584 13 1 0 1.343623 -2.126814 -0.213794 14 1 0 0.879342 -1.278394 1.313329 15 1 0 1.346490 2.124948 -0.215874 16 1 0 0.882075 1.278641 1.312340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682927 3.7773497 2.3750815 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 228.9796805411 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) = -231.617175351 A.U. after 12 cycles Convg = 0.5457D-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 0.000728576 0.000015048 0.000558952 2 1 0.000112135 0.000008311 -0.000463067 3 6 -0.007865521 -0.000503125 -0.002225894 4 6 -0.007865346 0.000481939 -0.002215210 5 1 -0.000368787 -0.000280398 -0.000155063 6 1 -0.000412327 0.000310259 -0.000116443 7 1 -0.000365462 0.000287963 -0.000144292 8 1 -0.000400384 -0.000308063 -0.000096308 9 6 -0.000781090 -0.000014745 -0.000416446 10 1 -0.000106141 0.000025292 0.000427591 11 6 0.007813314 -0.000332403 0.002201213 12 6 0.007811595 0.000322355 0.002169839 13 1 0.000390632 -0.000319294 0.000111343 14 1 0.000451639 0.000191081 0.000128091 15 1 0.000395861 0.000310214 0.000112613 16 1 0.000461305 -0.000194434 0.000123082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007865521 RMS 0.002371878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001748987 RMS 0.000360352 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 --- -0.02321 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 0.09958 Eigenvalues --- 0.10322 0.10425 0.12445 0.25151 0.25344 Eigenvalues --- 0.25469 0.26571 0.27522 0.28014 0.28535 Eigenvalues --- 0.28640 0.32050 0.32613 0.32931 0.33391 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 -0.31230 0.31216 -0.23738 0.23719 -0.23654 R12 R25 R22 R19 R13 1 0.23629 -0.16368 0.16363 -0.16093 0.16085 RFO step: Lambda0=3.784048769D-11 Lambda=-3.02440537D-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)= 0.00857132 RMS(Int)= 0.00010103 Iteration 2 RMS(Cart)= 0.00007246 RMS(Int)= 0.00006720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 0.00047 0.00000 0.00071 0.00071 2.03273 R2 2.61304 0.00076 0.00000 0.00466 0.00455 2.61758 R3 2.61308 0.00076 0.00000 0.00467 0.00456 2.61764 R4 5.19534 -0.00072 0.00000 -0.06472 -0.06469 5.13065 R5 5.19658 -0.00073 0.00000 -0.06489 -0.06486 5.13172 R6 5.34010 -0.00043 0.00000 -0.03776 -0.03772 5.30239 R7 5.34273 -0.00043 0.00000 -0.03793 -0.03789 5.30484 R8 2.03070 0.00061 0.00000 0.00132 0.00125 2.03195 R9 2.02838 0.00030 0.00000 0.00134 0.00129 2.02967 R10 5.19500 -0.00072 0.00000 -0.06515 -0.06513 5.12988 R11 4.05541 -0.00175 0.00000 -0.10053 -0.10057 3.95484 R12 4.83438 -0.00109 0.00000 -0.07468 -0.07465 4.75974 R13 4.68987 -0.00100 0.00000 -0.06461 -0.06458 4.62530 R14 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R15 2.02833 0.00031 0.00000 0.00136 0.00131 2.02964 R16 5.19561 -0.00072 0.00000 -0.06510 -0.06508 5.13054 R17 4.05544 -0.00175 0.00000 -0.10050 -0.10054 3.95490 R18 4.83478 -0.00110 0.00000 -0.07473 -0.07470 4.76008 R19 4.68952 -0.00100 0.00000 -0.06449 -0.06446 4.62505 R20 4.83435 -0.00109 0.00000 -0.07451 -0.07448 4.75986 R21 5.33918 -0.00045 0.00000 -0.03898 -0.03894 5.30024 R22 4.68855 -0.00101 0.00000 -0.06539 -0.06537 4.62318 R23 4.83439 -0.00109 0.00000 -0.07444 -0.07442 4.75998 R24 5.34069 -0.00044 0.00000 -0.03884 -0.03879 5.30190 R25 4.68766 -0.00100 0.00000 -0.06513 -0.06512 4.62254 R26 2.03214 0.00044 0.00000 0.00067 0.00067 2.03281 R27 2.61305 0.00077 0.00000 0.00466 0.00455 2.61760 R28 2.61308 0.00077 0.00000 0.00468 0.00457 2.61765 R29 2.03064 0.00063 0.00000 0.00133 0.00125 2.03189 R30 2.02839 0.00032 0.00000 0.00134 0.00130 2.02969 R31 2.03066 0.00062 0.00000 0.00132 0.00124 2.03191 R32 2.02838 0.00033 0.00000 0.00134 0.00130 2.02968 A1 2.06121 0.00000 0.00000 -0.00061 -0.00063 2.06057 A2 2.06135 0.00000 0.00000 -0.00065 -0.00067 2.06068 A3 1.89954 0.00006 0.00000 0.00171 0.00170 1.90124 A4 1.90032 0.00005 0.00000 0.00163 0.00163 1.90194 A5 1.51323 -0.00004 0.00000 -0.00192 -0.00190 1.51132 A6 1.51415 -0.00005 0.00000 -0.00200 -0.00199 1.51216 A7 2.12386 -0.00009 0.00000 -0.00461 -0.00481 2.11905 A8 1.69807 0.00000 0.00000 -0.00407 -0.00404 1.69402 A9 1.88736 -0.00003 0.00000 -0.00515 -0.00519 1.88217 A10 1.69832 0.00000 0.00000 -0.00406 -0.00404 1.69429 A11 1.88721 -0.00003 0.00000 -0.00511 -0.00515 1.88206 A12 0.90938 0.00040 0.00000 0.01264 0.01271 0.92209 A13 1.01337 0.00036 0.00000 0.01171 0.01174 1.02511 A14 1.01349 0.00036 0.00000 0.01169 0.01172 1.02522 A15 0.93874 0.00027 0.00000 0.00868 0.00866 0.94740 A16 2.08699 -0.00006 0.00000 -0.00558 -0.00574 2.08125 A17 2.08880 -0.00020 0.00000 -0.00500 -0.00518 2.08362 A18 1.44350 0.00000 0.00000 0.00407 0.00404 1.44754 A19 2.17346 0.00039 0.00000 0.01631 0.01640 2.18986 A20 1.99946 0.00003 0.00000 -0.00574 -0.00602 1.99344 A21 2.25924 0.00032 0.00000 0.01684 0.01691 2.27615 A22 1.51959 -0.00005 0.00000 0.00601 0.00597 1.52556 A23 1.48914 0.00003 0.00000 0.00479 0.00477 1.49391 A24 1.42028 0.00014 0.00000 0.00895 0.00890 1.42918 A25 2.09839 0.00042 0.00000 0.02010 0.02015 2.11855 A26 0.82262 0.00040 0.00000 0.01178 0.01188 0.83450 A27 0.83235 0.00032 0.00000 0.01153 0.01160 0.84395 A28 0.73305 0.00035 0.00000 0.01039 0.01046 0.74351 A29 2.08689 -0.00006 0.00000 -0.00560 -0.00576 2.08113 A30 2.08878 -0.00020 0.00000 -0.00498 -0.00517 2.08361 A31 1.44327 0.00000 0.00000 0.00405 0.00402 1.44729 A32 2.17395 0.00039 0.00000 0.01622 0.01631 2.19027 A33 1.99953 0.00003 0.00000 -0.00576 -0.00604 1.99349 A34 2.25911 0.00032 0.00000 0.01685 0.01692 2.27604 A35 1.52025 -0.00005 0.00000 0.00602 0.00598 1.52623 A36 1.48847 0.00003 0.00000 0.00484 0.00482 1.49329 A37 1.41919 0.00014 0.00000 0.00907 0.00902 1.42822 A38 2.09780 0.00042 0.00000 0.02020 0.02026 2.11806 A39 0.82254 0.00040 0.00000 0.01176 0.01186 0.83440 A40 0.83228 0.00032 0.00000 0.01153 0.01160 0.84389 A41 0.73302 0.00035 0.00000 0.01040 0.01046 0.74348 A42 0.90950 0.00040 0.00000 0.01275 0.01282 0.92232 A43 1.01401 0.00035 0.00000 0.01197 0.01201 1.02602 A44 1.89891 0.00006 0.00000 0.00163 0.00163 1.90054 A45 1.69870 -0.00001 0.00000 -0.00397 -0.00394 1.69476 A46 1.01408 0.00035 0.00000 0.01197 0.01201 1.02609 A47 1.89984 0.00005 0.00000 0.00149 0.00149 1.90133 A48 1.69822 0.00000 0.00000 -0.00390 -0.00388 1.69435 A49 0.93986 0.00025 0.00000 0.00908 0.00908 0.94895 A50 1.51253 -0.00004 0.00000 -0.00208 -0.00207 1.51046 A51 1.88810 -0.00004 0.00000 -0.00477 -0.00480 1.88330 A52 1.51354 -0.00004 0.00000 -0.00221 -0.00220 1.51134 A53 1.88810 -0.00003 0.00000 -0.00476 -0.00479 1.88331 A54 2.06108 0.00000 0.00000 -0.00044 -0.00047 2.06062 A55 2.06147 -0.00001 0.00000 -0.00058 -0.00061 2.06086 A56 2.12386 -0.00009 0.00000 -0.00478 -0.00496 2.11889 A57 0.82263 0.00040 0.00000 0.01172 0.01181 0.83444 A58 0.83264 0.00031 0.00000 0.01156 0.01164 0.84428 A59 1.44337 0.00000 0.00000 0.00391 0.00389 1.44726 A60 2.25922 0.00032 0.00000 0.01666 0.01673 2.27595 A61 0.73295 0.00035 0.00000 0.01044 0.01050 0.74345 A62 2.17330 0.00038 0.00000 0.01607 0.01616 2.18946 A63 1.51962 -0.00005 0.00000 0.00593 0.00589 1.52551 A64 1.42134 0.00013 0.00000 0.00942 0.00939 1.43073 A65 1.48871 0.00003 0.00000 0.00460 0.00457 1.49328 A66 2.09930 0.00041 0.00000 0.02066 0.02073 2.12003 A67 2.08683 -0.00005 0.00000 -0.00555 -0.00570 2.08113 A68 2.08783 -0.00018 0.00000 -0.00508 -0.00529 2.08254 A69 2.00031 0.00000 0.00000 -0.00577 -0.00604 1.99428 A70 0.82248 0.00040 0.00000 0.01172 0.01182 0.83430 A71 0.83256 0.00031 0.00000 0.01157 0.01165 0.84421 A72 1.44292 0.00001 0.00000 0.00397 0.00394 1.44686 A73 2.25920 0.00031 0.00000 0.01664 0.01671 2.27591 A74 0.73301 0.00035 0.00000 0.01042 0.01048 0.74349 A75 2.17354 0.00039 0.00000 0.01607 0.01616 2.18970 A76 1.52045 -0.00005 0.00000 0.00588 0.00584 1.52629 A77 1.42050 0.00013 0.00000 0.00949 0.00946 1.42995 A78 1.48821 0.00003 0.00000 0.00459 0.00455 1.49276 A79 2.09906 0.00041 0.00000 0.02069 0.02076 2.11982 A80 2.08685 -0.00006 0.00000 -0.00563 -0.00578 2.08106 A81 2.08774 -0.00018 0.00000 -0.00503 -0.00525 2.08249 A82 2.00024 0.00000 0.00000 -0.00574 -0.00601 1.99423 D1 0.27270 0.00031 0.00000 0.02171 0.02169 0.29438 D2 2.90591 -0.00020 0.00000 -0.01563 -0.01558 2.89033 D3 -2.02405 -0.00006 0.00000 0.00079 0.00078 -2.02326 D4 -1.62283 0.00011 0.00000 0.00445 0.00446 -1.61837 D5 3.12076 -0.00007 0.00000 -0.00123 -0.00123 3.11953 D6 -0.52921 -0.00058 0.00000 -0.03857 -0.03850 -0.56771 D7 0.82402 -0.00044 0.00000 -0.02215 -0.02213 0.80188 D8 1.22524 -0.00027 0.00000 -0.01849 -0.01846 1.20678 D9 2.29701 0.00037 0.00000 0.02076 0.02075 2.31776 D10 -1.35296 -0.00014 0.00000 -0.01658 -0.01652 -1.36948 D11 0.00027 0.00000 0.00000 -0.00016 -0.00016 0.00011 D12 0.40149 0.00017 0.00000 0.00350 0.00352 0.40501 D13 1.95106 0.00023 0.00000 0.01613 0.01611 1.96717 D14 -1.69891 -0.00027 0.00000 -0.02121 -0.02116 -1.72008 D15 -0.34568 -0.00013 0.00000 -0.00479 -0.00480 -0.35048 D16 0.05554 0.00004 0.00000 -0.00113 -0.00112 0.05442 D17 -0.27229 -0.00030 0.00000 -0.02170 -0.02168 -0.29396 D18 -2.90539 0.00020 0.00000 0.01569 0.01564 -2.88976 D19 2.02412 0.00006 0.00000 -0.00078 -0.00077 2.02335 D20 1.62452 -0.00011 0.00000 -0.00450 -0.00451 1.62002 D21 -3.12033 0.00007 0.00000 0.00124 0.00123 -3.11909 D22 0.52975 0.00058 0.00000 0.03863 0.03855 0.56830 D23 -0.82392 0.00044 0.00000 0.02216 0.02214 -0.80178 D24 -1.22352 0.00027 0.00000 0.01844 0.01840 -1.20511 D25 -2.29590 -0.00037 0.00000 -0.02083 -0.02082 -2.31671 D26 1.35418 0.00014 0.00000 0.01656 0.01650 1.37068 D27 0.00051 0.00000 0.00000 0.00009 0.00009 0.00060 D28 -0.39909 -0.00017 0.00000 -0.00363 -0.00365 -0.40273 D29 -1.94951 -0.00024 0.00000 -0.01623 -0.01621 -1.96572 D30 1.70056 0.00027 0.00000 0.02116 0.02111 1.72167 D31 0.34689 0.00013 0.00000 0.00469 0.00470 0.35159 D32 -0.05270 -0.00004 0.00000 0.00097 0.00096 -0.05174 D33 1.44729 -0.00013 0.00000 -0.00459 -0.00463 1.44266 D34 2.46367 0.00002 0.00000 -0.00135 -0.00136 2.46231 D35 -2.14890 -0.00001 0.00000 0.00192 0.00194 -2.14696 D36 1.99451 -0.00007 0.00000 -0.00033 -0.00033 1.99418 D37 -2.68802 -0.00012 0.00000 -0.00667 -0.00672 -2.69474 D38 -1.67164 0.00003 0.00000 -0.00342 -0.00345 -1.67508 D39 -0.00102 0.00000 0.00000 -0.00016 -0.00016 -0.00117 D40 -2.14080 -0.00005 0.00000 -0.00241 -0.00242 -2.14322 D41 -3.09656 -0.00002 0.00000 -0.00104 -0.00104 -3.09760 D42 -2.08018 0.00013 0.00000 0.00220 0.00223 -2.07795 D43 -0.40956 0.00010 0.00000 0.00547 0.00552 -0.40404 D44 -2.54934 0.00005 0.00000 0.00322 0.00326 -2.54608 D45 2.73102 -0.00004 0.00000 -0.00214 -0.00215 2.72887 D46 -2.53579 0.00011 0.00000 0.00110 0.00112 -2.53466 D47 -0.86517 0.00008 0.00000 0.00437 0.00441 -0.86075 D48 -3.00495 0.00003 0.00000 0.00212 0.00215 -3.00280 D49 -1.44682 0.00014 0.00000 0.00459 0.00463 -1.44219 D50 -2.46342 -0.00002 0.00000 0.00139 0.00140 -2.46201 D51 2.14735 0.00002 0.00000 -0.00175 -0.00177 2.14559 D52 -1.99644 0.00007 0.00000 0.00041 0.00041 -1.99603 D53 2.68848 0.00012 0.00000 0.00666 0.00672 2.69519 D54 1.67188 -0.00003 0.00000 0.00347 0.00349 1.67537 D55 -0.00053 0.00000 0.00000 0.00032 0.00032 -0.00022 D56 2.13886 0.00005 0.00000 0.00249 0.00250 2.14136 D57 3.09859 0.00002 0.00000 0.00087 0.00087 3.09946 D58 2.08200 -0.00013 0.00000 -0.00233 -0.00236 2.07964 D59 0.40958 -0.00010 0.00000 -0.00548 -0.00553 0.40405 D60 2.54898 -0.00005 0.00000 -0.00331 -0.00335 2.54562 D61 -2.72884 0.00004 0.00000 0.00197 0.00198 -2.72686 D62 2.53775 -0.00011 0.00000 -0.00123 -0.00125 2.53650 D63 0.86533 -0.00008 0.00000 -0.00437 -0.00442 0.86091 D64 3.00473 -0.00003 0.00000 -0.00221 -0.00224 3.00248 D65 -0.40929 0.00010 0.00000 0.00575 0.00581 -0.40349 D66 -0.86475 0.00008 0.00000 0.00468 0.00472 -0.86002 D67 -2.14851 -0.00001 0.00000 0.00231 0.00232 -2.14618 D68 -0.00053 0.00000 0.00000 0.00032 0.00032 -0.00022 D69 -2.54942 0.00006 0.00000 0.00333 0.00337 -2.54605 D70 -3.00487 0.00004 0.00000 0.00225 0.00229 -3.00258 D71 1.99455 -0.00005 0.00000 -0.00012 -0.00011 1.99444 D72 -2.14066 -0.00004 0.00000 -0.00210 -0.00212 -2.14278 D73 -3.09642 -0.00002 0.00000 -0.00086 -0.00086 -3.09728 D74 2.73131 -0.00004 0.00000 -0.00193 -0.00194 2.72937 D75 1.44755 -0.00013 0.00000 -0.00430 -0.00434 1.44321 D76 -2.68766 -0.00011 0.00000 -0.00629 -0.00635 -2.69401 D77 -2.07973 0.00012 0.00000 0.00229 0.00232 -2.07740 D78 -2.53518 0.00010 0.00000 0.00122 0.00124 -2.53394 D79 2.46424 0.00001 0.00000 -0.00115 -0.00116 2.46309 D80 -1.67097 0.00003 0.00000 -0.00314 -0.00316 -1.67413 D81 2.01893 0.00014 0.00000 0.00178 0.00182 2.02075 D82 0.40930 -0.00010 0.00000 -0.00575 -0.00581 0.40349 D83 0.86485 -0.00008 0.00000 -0.00467 -0.00471 0.86013 D84 2.14663 0.00002 0.00000 -0.00201 -0.00202 2.14461 D85 -0.00102 0.00000 0.00000 -0.00016 -0.00016 -0.00117 D86 2.54903 -0.00006 0.00000 -0.00338 -0.00343 2.54560 D87 3.00458 -0.00004 0.00000 -0.00230 -0.00233 3.00224 D88 -1.99682 0.00006 0.00000 0.00036 0.00036 -1.99646 D89 2.13871 0.00004 0.00000 0.00221 0.00222 2.14094 D90 3.09843 0.00002 0.00000 0.00071 0.00071 3.09914 D91 -2.72921 0.00004 0.00000 0.00179 0.00180 -2.72741 D92 -1.44742 0.00014 0.00000 0.00446 0.00449 -1.44293 D93 2.68811 0.00012 0.00000 0.00630 0.00636 2.69447 D94 2.08170 -0.00013 0.00000 -0.00246 -0.00249 2.07921 D95 2.53725 -0.00011 0.00000 -0.00137 -0.00140 2.53585 D96 -2.46415 -0.00001 0.00000 0.00129 0.00130 -2.46286 D97 1.67138 -0.00003 0.00000 0.00314 0.00316 1.67455 D98 -2.01741 -0.00014 0.00000 -0.00185 -0.00189 -2.01931 D99 0.93506 -0.00036 0.00000 -0.01216 -0.01231 0.92276 D100 -0.93663 0.00036 0.00000 0.01232 0.01247 -0.92416 D101 0.00051 0.00000 0.00000 0.00009 0.00009 0.00060 D102 0.40180 0.00016 0.00000 0.00374 0.00376 0.40556 D103 2.29709 0.00036 0.00000 0.02071 0.02069 2.31778 D104 -1.35325 -0.00014 0.00000 -0.01675 -0.01669 -1.36994 D105 -0.34528 -0.00013 0.00000 -0.00451 -0.00452 -0.34980 D106 0.05601 0.00003 0.00000 -0.00085 -0.00085 0.05516 D107 1.95130 0.00023 0.00000 0.01611 0.01608 1.96738 D108 -1.69904 -0.00027 0.00000 -0.02135 -0.02130 -1.72034 D109 -2.02329 -0.00006 0.00000 0.00103 0.00102 -2.02227 D110 -1.62200 0.00010 0.00000 0.00468 0.00469 -1.61731 D111 0.27329 0.00030 0.00000 0.02165 0.02162 0.29491 D112 2.90613 -0.00020 0.00000 -0.01581 -0.01576 2.89037 D113 0.82478 -0.00044 0.00000 -0.02163 -0.02161 0.80317 D114 1.22607 -0.00028 0.00000 -0.01797 -0.01794 1.20813 D115 3.12136 -0.00008 0.00000 -0.00101 -0.00100 3.12035 D116 -0.52899 -0.00058 0.00000 -0.03846 -0.03838 -0.56737 D117 0.00027 0.00000 0.00000 -0.00016 -0.00016 0.00011 D118 -0.39929 -0.00017 0.00000 -0.00392 -0.00393 -0.40322 D119 -2.29600 -0.00036 0.00000 -0.02076 -0.02074 -2.31674 D120 1.35467 0.00014 0.00000 0.01669 0.01663 1.37131 D121 0.34647 0.00013 0.00000 0.00441 0.00442 0.35089 D122 -0.05309 -0.00004 0.00000 0.00065 0.00065 -0.05244 D123 -1.94980 -0.00023 0.00000 -0.01619 -0.01616 -1.96596 D124 1.70088 0.00027 0.00000 0.02126 0.02122 1.72209 D125 2.02342 0.00006 0.00000 -0.00104 -0.00103 2.02239 D126 1.62386 -0.00010 0.00000 -0.00480 -0.00480 1.61906 D127 -0.27285 -0.00030 0.00000 -0.02164 -0.02161 -0.29446 D128 -2.90536 0.00020 0.00000 0.01581 0.01576 -2.88959 D129 -0.82458 0.00044 0.00000 0.02160 0.02158 -0.80301 D130 -1.22414 0.00027 0.00000 0.01784 0.01781 -1.20634 D131 -3.12086 0.00008 0.00000 0.00100 0.00100 -3.11986 D132 0.52982 0.00058 0.00000 0.03845 0.03837 0.56819 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049567 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-1.377132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413843 0.000645 -0.304405 2 1 0 1.779484 0.000421 -1.316029 3 6 0 1.017931 -1.207403 0.245646 4 6 0 1.016647 1.208693 0.244793 5 1 0 1.329860 -2.124503 -0.221060 6 1 0 0.872552 -1.280597 1.307296 7 1 0 1.327336 2.125709 -0.222898 8 1 0 0.871720 1.282631 1.306437 9 6 0 -1.413170 -0.001018 0.304862 10 1 0 -1.777851 -0.001815 1.316879 11 6 0 -1.016359 -1.208503 -0.245799 12 6 0 -1.018109 1.207497 -0.244860 13 1 0 -1.327212 -2.125967 0.220840 14 1 0 -0.872174 -1.280202 -1.307723 15 1 0 -1.329953 2.124106 0.222815 16 1 0 -0.874780 1.280394 -1.306815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075675 0.000000 3 C 1.385166 2.116042 0.000000 4 C 1.385194 2.116131 2.416097 0.000000 5 H 2.128439 2.432369 1.075261 3.380136 0.000000 6 H 2.128887 3.057020 1.074055 2.710395 1.804766 7 H 2.128385 2.432329 3.380074 1.075258 4.250213 8 H 2.128896 3.057029 2.710521 1.074038 3.761874 9 C 2.891922 3.580550 2.714613 2.714962 3.508561 10 H 3.579871 4.425703 3.227596 3.228609 4.065579 11 C 2.715024 3.228564 2.092810 3.196346 2.518811 12 C 2.715589 3.229701 3.196529 2.092843 4.076242 13 H 3.508809 4.066332 2.518743 4.076052 2.693568 14 H 2.805902 2.944716 2.447601 3.488918 2.596658 15 H 3.509339 4.067761 4.075786 2.518927 5.032128 16 H 2.807201 2.946784 3.490218 2.447473 4.199122 6 7 8 9 10 6 H 0.000000 7 H 3.761813 0.000000 8 H 2.563228 1.804780 0.000000 9 C 2.804767 3.508828 2.805643 0.000000 10 H 2.942789 4.066873 2.944510 1.075719 0.000000 11 C 2.446484 4.075586 3.489990 1.385174 2.116112 12 C 3.489183 2.518871 2.446145 1.385199 2.116287 13 H 2.594994 5.031926 4.199091 2.128346 2.432365 14 H 3.143627 4.197013 4.055011 2.128244 3.056643 15 H 4.197514 2.694410 2.594163 2.128335 2.432515 16 H 4.055295 2.595910 3.143145 2.128235 3.056693 11 12 13 14 15 11 C 0.000000 12 C 2.416001 0.000000 13 H 1.075231 3.380000 0.000000 14 H 1.074064 2.709174 1.805238 0.000000 15 H 3.379975 1.075239 4.250074 3.760509 0.000000 16 H 2.709319 1.074061 3.760548 2.560598 1.805216 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 -1.416492 0.000603 0.291469 2 1 0 -1.791384 0.000364 1.299702 3 6 0 -1.015517 -1.207430 -0.254936 4 6 0 -1.014324 1.208666 -0.254066 5 1 0 -1.331676 -2.124542 0.208892 6 1 0 -0.860417 -1.280616 -1.315210 7 1 0 -1.329316 2.125670 0.210762 8 1 0 -0.859683 1.282612 -1.314338 9 6 0 1.415983 -0.000961 -0.291880 10 1 0 1.789917 -0.001742 -1.300515 11 6 0 1.014186 -1.208461 0.255121 12 6 0 1.015862 1.207539 0.254203 13 1 0 1.329332 -2.125912 -0.208654 14 1 0 0.860283 -1.280167 1.315680 15 1 0 1.331944 2.124161 -0.210594 16 1 0 0.862809 1.280429 1.314802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710828 3.8910934 2.4174385 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 230.1601065421 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) = -231.618527162 A.U. after 9 cycles Convg = 0.9720D-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 0.001465103 0.000017045 0.000061047 2 1 0.000107160 0.000005808 -0.000189401 3 6 -0.004652339 -0.000099431 -0.001321457 4 6 -0.004653829 0.000080250 -0.001312683 5 1 -0.000594571 -0.000194081 -0.000181662 6 1 -0.000482579 0.000267593 -0.000321985 7 1 -0.000593400 0.000200782 -0.000170523 8 1 -0.000475483 -0.000268428 -0.000308683 9 6 -0.001546145 -0.000001676 0.000019201 10 1 -0.000094694 0.000015478 0.000168098 11 6 0.004584938 0.000075654 0.001316016 12 6 0.004582419 -0.000091690 0.001295246 13 1 0.000617144 -0.000230750 0.000139668 14 1 0.000551573 0.000145734 0.000337437 15 1 0.000622692 0.000228277 0.000136342 16 1 0.000562012 -0.000150565 0.000333338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004653829 RMS 0.001445587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001009123 RMS 0.000225490 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 --- -0.02311 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02448 0.03288 0.03755 0.03777 0.03981 Eigenvalues --- 0.04179 0.04183 0.04440 0.04923 0.04939 Eigenvalues --- 0.04959 0.05164 0.05708 0.05935 0.06162 Eigenvalues --- 0.06692 0.06713 0.06762 0.09560 0.10028 Eigenvalues --- 0.10367 0.10474 0.12581 0.24954 0.25161 Eigenvalues --- 0.25234 0.26420 0.27266 0.27782 0.28270 Eigenvalues --- 0.28458 0.31913 0.32482 0.32741 0.33254 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 -0.31295 0.31285 -0.23711 0.23695 -0.23625 R12 R25 R22 R19 R13 1 0.23602 -0.16367 0.16364 -0.16093 0.16087 RFO step: Lambda0=4.848950581D-11 Lambda=-1.33058804D-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)= 0.00870332 RMS(Int)= 0.00009981 Iteration 2 RMS(Cart)= 0.00007028 RMS(Int)= 0.00006630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 0.00021 0.00000 0.00046 0.00046 2.03319 R2 2.61758 0.00041 0.00000 0.00484 0.00475 2.62234 R3 2.61764 0.00040 0.00000 0.00484 0.00475 2.62238 R4 5.13065 -0.00027 0.00000 -0.05980 -0.05978 5.07087 R5 5.13172 -0.00028 0.00000 -0.06004 -0.06003 5.07169 R6 5.30239 -0.00029 0.00000 -0.03977 -0.03971 5.26268 R7 5.30484 -0.00029 0.00000 -0.04013 -0.04006 5.26478 R8 2.03195 0.00035 0.00000 0.00079 0.00070 2.03265 R9 2.02967 0.00009 0.00000 0.00078 0.00070 2.03037 R10 5.12988 -0.00026 0.00000 -0.06009 -0.06008 5.06979 R11 3.95484 -0.00101 0.00000 -0.09868 -0.09873 3.85611 R12 4.75974 -0.00076 0.00000 -0.07622 -0.07619 4.68354 R13 4.62530 -0.00077 0.00000 -0.06909 -0.06906 4.55624 R14 2.03194 0.00035 0.00000 0.00080 0.00070 2.03265 R15 2.02964 0.00010 0.00000 0.00079 0.00072 2.03036 R16 5.13054 -0.00026 0.00000 -0.06008 -0.06007 5.07046 R17 3.95490 -0.00101 0.00000 -0.09868 -0.09873 3.85617 R18 4.76008 -0.00076 0.00000 -0.07633 -0.07630 4.68378 R19 4.62505 -0.00077 0.00000 -0.06901 -0.06898 4.55607 R20 4.75986 -0.00075 0.00000 -0.07587 -0.07584 4.68402 R21 5.30024 -0.00030 0.00000 -0.04078 -0.04071 5.25953 R22 4.62318 -0.00075 0.00000 -0.06943 -0.06940 4.55378 R23 4.75998 -0.00074 0.00000 -0.07582 -0.07580 4.68418 R24 5.30190 -0.00030 0.00000 -0.04071 -0.04065 5.26125 R25 4.62254 -0.00075 0.00000 -0.06917 -0.06914 4.55340 R26 2.03281 0.00019 0.00000 0.00040 0.00040 2.03322 R27 2.61760 0.00040 0.00000 0.00479 0.00471 2.62231 R28 2.61765 0.00039 0.00000 0.00479 0.00471 2.62236 R29 2.03189 0.00036 0.00000 0.00084 0.00074 2.03263 R30 2.02969 0.00012 0.00000 0.00077 0.00070 2.03038 R31 2.03191 0.00036 0.00000 0.00083 0.00073 2.03264 R32 2.02968 0.00012 0.00000 0.00077 0.00070 2.03038 A1 2.06057 0.00005 0.00000 -0.00023 -0.00026 2.06032 A2 2.06068 0.00005 0.00000 -0.00026 -0.00029 2.06039 A3 1.90124 0.00008 0.00000 0.00238 0.00238 1.90362 A4 1.90194 0.00008 0.00000 0.00227 0.00227 1.90422 A5 1.51132 0.00003 0.00000 -0.00113 -0.00112 1.51020 A6 1.51216 0.00003 0.00000 -0.00126 -0.00125 1.51091 A7 2.11905 -0.00020 0.00000 -0.00648 -0.00672 2.11233 A8 1.69402 -0.00013 0.00000 -0.00594 -0.00593 1.68809 A9 1.88217 -0.00013 0.00000 -0.00695 -0.00699 1.87518 A10 1.69429 -0.00013 0.00000 -0.00594 -0.00594 1.68835 A11 1.88206 -0.00012 0.00000 -0.00691 -0.00695 1.87511 A12 0.92209 0.00015 0.00000 0.01157 0.01162 0.93371 A13 1.02511 0.00015 0.00000 0.01091 0.01093 1.03604 A14 1.02522 0.00015 0.00000 0.01088 0.01090 1.03612 A15 0.94740 0.00013 0.00000 0.00810 0.00810 0.95550 A16 2.08125 -0.00007 0.00000 -0.00489 -0.00506 2.07619 A17 2.08362 -0.00009 0.00000 -0.00581 -0.00596 2.07766 A18 1.44754 0.00013 0.00000 0.00593 0.00592 1.45346 A19 2.18986 0.00033 0.00000 0.01825 0.01837 2.20822 A20 1.99344 0.00005 0.00000 -0.00513 -0.00535 1.98809 A21 2.27615 0.00008 0.00000 0.01459 0.01465 2.29080 A22 1.52556 -0.00011 0.00000 0.00328 0.00324 1.52880 A23 1.49391 -0.00006 0.00000 0.00351 0.00347 1.49738 A24 1.42918 0.00000 0.00000 0.00658 0.00653 1.43570 A25 2.11855 0.00017 0.00000 0.01766 0.01775 2.13629 A26 0.83450 0.00021 0.00000 0.01184 0.01193 0.84643 A27 0.84395 0.00018 0.00000 0.01140 0.01148 0.85543 A28 0.74351 0.00022 0.00000 0.01105 0.01114 0.75465 A29 2.08113 -0.00008 0.00000 -0.00491 -0.00507 2.07605 A30 2.08361 -0.00009 0.00000 -0.00580 -0.00594 2.07767 A31 1.44729 0.00013 0.00000 0.00593 0.00592 1.45321 A32 2.19027 0.00033 0.00000 0.01814 0.01826 2.20853 A33 1.99349 0.00005 0.00000 -0.00516 -0.00537 1.98812 A34 2.27604 0.00008 0.00000 0.01461 0.01467 2.29071 A35 1.52623 -0.00011 0.00000 0.00326 0.00321 1.52945 A36 1.49329 -0.00006 0.00000 0.00359 0.00354 1.49683 A37 1.42822 0.00001 0.00000 0.00675 0.00669 1.43491 A38 2.11806 0.00018 0.00000 0.01780 0.01789 2.13594 A39 0.83440 0.00021 0.00000 0.01182 0.01192 0.84631 A40 0.84389 0.00018 0.00000 0.01140 0.01149 0.85538 A41 0.74348 0.00022 0.00000 0.01106 0.01116 0.75464 A42 0.92232 0.00015 0.00000 0.01167 0.01171 0.93403 A43 1.02602 0.00013 0.00000 0.01097 0.01100 1.03702 A44 1.90054 0.00008 0.00000 0.00227 0.00227 1.90281 A45 1.69476 -0.00014 0.00000 -0.00591 -0.00590 1.68886 A46 1.02609 0.00013 0.00000 0.01097 0.01100 1.03709 A47 1.90133 0.00007 0.00000 0.00210 0.00210 1.90343 A48 1.69435 -0.00014 0.00000 -0.00582 -0.00581 1.68854 A49 0.94895 0.00009 0.00000 0.00812 0.00813 0.95707 A50 1.51046 0.00004 0.00000 -0.00131 -0.00130 1.50915 A51 1.88330 -0.00015 0.00000 -0.00682 -0.00685 1.87645 A52 1.51134 0.00004 0.00000 -0.00148 -0.00147 1.50987 A53 1.88331 -0.00015 0.00000 -0.00679 -0.00683 1.87648 A54 2.06062 0.00006 0.00000 -0.00009 -0.00013 2.06049 A55 2.06086 0.00005 0.00000 -0.00023 -0.00026 2.06060 A56 2.11889 -0.00021 0.00000 -0.00662 -0.00685 2.11204 A57 0.83444 0.00021 0.00000 0.01176 0.01185 0.84629 A58 0.84428 0.00016 0.00000 0.01132 0.01140 0.85569 A59 1.44726 0.00014 0.00000 0.00583 0.00582 1.45308 A60 2.27595 0.00007 0.00000 0.01432 0.01437 2.29032 A61 0.74345 0.00022 0.00000 0.01113 0.01122 0.75467 A62 2.18946 0.00033 0.00000 0.01805 0.01816 2.20762 A63 1.52551 -0.00012 0.00000 0.00311 0.00306 1.52857 A64 1.43073 -0.00003 0.00000 0.00669 0.00665 1.43738 A65 1.49328 -0.00005 0.00000 0.00338 0.00334 1.49662 A66 2.12003 0.00015 0.00000 0.01794 0.01803 2.13806 A67 2.08113 -0.00007 0.00000 -0.00480 -0.00496 2.07617 A68 2.08254 -0.00003 0.00000 -0.00547 -0.00564 2.07689 A69 1.99428 0.00000 0.00000 -0.00550 -0.00570 1.98858 A70 0.83430 0.00021 0.00000 0.01177 0.01186 0.84616 A71 0.84421 0.00016 0.00000 0.01133 0.01142 0.85563 A72 1.44686 0.00014 0.00000 0.00592 0.00591 1.45277 A73 2.27591 0.00007 0.00000 0.01429 0.01435 2.29025 A74 0.74349 0.00022 0.00000 0.01111 0.01120 0.75469 A75 2.18970 0.00033 0.00000 0.01805 0.01816 2.20786 A76 1.52629 -0.00012 0.00000 0.00301 0.00297 1.52926 A77 1.42995 -0.00003 0.00000 0.00678 0.00674 1.43669 A78 1.49276 -0.00005 0.00000 0.00338 0.00333 1.49609 A79 2.11982 0.00015 0.00000 0.01796 0.01805 2.13786 A80 2.08106 -0.00007 0.00000 -0.00488 -0.00503 2.07603 A81 2.08249 -0.00003 0.00000 -0.00543 -0.00560 2.07689 A82 1.99423 0.00000 0.00000 -0.00547 -0.00566 1.98857 D1 0.29438 0.00013 0.00000 0.02071 0.02070 0.31509 D2 2.89033 -0.00007 0.00000 -0.01263 -0.01259 2.87774 D3 -2.02326 -0.00003 0.00000 0.00109 0.00109 -2.02218 D4 -1.61837 0.00010 0.00000 0.00501 0.00502 -1.61335 D5 3.11953 -0.00019 0.00000 -0.00432 -0.00427 3.11526 D6 -0.56771 -0.00040 0.00000 -0.03766 -0.03756 -0.60527 D7 0.80188 -0.00035 0.00000 -0.02394 -0.02388 0.77800 D8 1.20678 -0.00023 0.00000 -0.02002 -0.01995 1.18683 D9 2.31776 0.00016 0.00000 0.01947 0.01946 2.33722 D10 -1.36948 -0.00005 0.00000 -0.01387 -0.01382 -1.38331 D11 0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D12 0.40501 0.00012 0.00000 0.00377 0.00378 0.40879 D13 1.96717 0.00012 0.00000 0.01517 0.01515 1.98232 D14 -1.72008 -0.00009 0.00000 -0.01817 -0.01814 -1.73821 D15 -0.35048 -0.00004 0.00000 -0.00445 -0.00446 -0.35494 D16 0.05442 0.00008 0.00000 -0.00053 -0.00053 0.05388 D17 -0.29396 -0.00013 0.00000 -0.02073 -0.02071 -0.31468 D18 -2.88976 0.00008 0.00000 0.01266 0.01261 -2.87714 D19 2.02335 0.00003 0.00000 -0.00109 -0.00108 2.02226 D20 1.62002 -0.00010 0.00000 -0.00515 -0.00515 1.61487 D21 -3.11909 0.00019 0.00000 0.00430 0.00426 -3.11484 D22 0.56830 0.00040 0.00000 0.03769 0.03758 0.60588 D23 -0.80178 0.00035 0.00000 0.02394 0.02388 -0.77790 D24 -1.20511 0.00023 0.00000 0.01988 0.01982 -1.18530 D25 -2.31671 -0.00016 0.00000 -0.01959 -0.01959 -2.33630 D26 1.37068 0.00005 0.00000 0.01379 0.01374 1.38442 D27 0.00060 0.00000 0.00000 0.00004 0.00004 0.00064 D28 -0.40273 -0.00012 0.00000 -0.00401 -0.00402 -0.40676 D29 -1.96572 -0.00012 0.00000 -0.01535 -0.01532 -1.98105 D30 1.72167 0.00009 0.00000 0.01804 0.01800 1.73967 D31 0.35159 0.00004 0.00000 0.00429 0.00430 0.35589 D32 -0.05174 -0.00008 0.00000 0.00023 0.00024 -0.05151 D33 1.44266 -0.00009 0.00000 -0.00464 -0.00471 1.43795 D34 2.46231 0.00005 0.00000 -0.00025 -0.00026 2.46206 D35 -2.14696 -0.00002 0.00000 0.00225 0.00228 -2.14468 D36 1.99418 -0.00008 0.00000 -0.00231 -0.00232 1.99186 D37 -2.69474 -0.00007 0.00000 -0.00697 -0.00706 -2.70179 D38 -1.67508 0.00007 0.00000 -0.00257 -0.00261 -1.67769 D39 -0.00117 0.00000 0.00000 -0.00007 -0.00007 -0.00124 D40 -2.14322 -0.00006 0.00000 -0.00463 -0.00468 -2.14789 D41 -3.09760 -0.00001 0.00000 -0.00093 -0.00096 -3.09856 D42 -2.07795 0.00012 0.00000 0.00346 0.00350 -2.07446 D43 -0.40404 0.00005 0.00000 0.00597 0.00603 -0.39800 D44 -2.54608 -0.00001 0.00000 0.00140 0.00143 -2.54466 D45 2.72887 -0.00002 0.00000 -0.00217 -0.00220 2.72667 D46 -2.53466 0.00011 0.00000 0.00223 0.00225 -2.53242 D47 -0.86075 0.00004 0.00000 0.00473 0.00479 -0.85597 D48 -3.00280 -0.00002 0.00000 0.00016 0.00018 -3.00262 D49 -1.44219 0.00009 0.00000 0.00462 0.00468 -1.43751 D50 -2.46201 -0.00004 0.00000 0.00027 0.00028 -2.46174 D51 2.14559 0.00002 0.00000 -0.00203 -0.00206 2.14352 D52 -1.99603 0.00009 0.00000 0.00248 0.00250 -1.99353 D53 2.69519 0.00007 0.00000 0.00694 0.00704 2.70223 D54 1.67537 -0.00007 0.00000 0.00260 0.00263 1.67800 D55 -0.00022 0.00000 0.00000 0.00030 0.00029 0.00007 D56 2.14136 0.00006 0.00000 0.00481 0.00485 2.14621 D57 3.09946 0.00001 0.00000 0.00068 0.00070 3.10017 D58 2.07964 -0.00012 0.00000 -0.00367 -0.00370 2.07594 D59 0.40405 -0.00005 0.00000 -0.00597 -0.00604 0.39801 D60 2.54562 0.00001 0.00000 -0.00145 -0.00148 2.54415 D61 -2.72686 0.00002 0.00000 0.00190 0.00194 -2.72493 D62 2.53650 -0.00011 0.00000 -0.00244 -0.00246 2.53403 D63 0.86091 -0.00004 0.00000 -0.00475 -0.00481 0.85611 D64 3.00248 0.00002 0.00000 -0.00023 -0.00024 3.00224 D65 -0.40349 0.00005 0.00000 0.00618 0.00625 -0.39724 D66 -0.86002 0.00004 0.00000 0.00490 0.00496 -0.85506 D67 -2.14618 -0.00002 0.00000 0.00260 0.00263 -2.14355 D68 -0.00022 0.00000 0.00000 0.00030 0.00029 0.00007 D69 -2.54605 0.00000 0.00000 0.00152 0.00155 -2.54450 D70 -3.00258 -0.00001 0.00000 0.00024 0.00025 -3.00233 D71 1.99444 -0.00007 0.00000 -0.00206 -0.00207 1.99237 D72 -2.14278 -0.00005 0.00000 -0.00437 -0.00441 -2.14719 D73 -3.09728 -0.00001 0.00000 -0.00082 -0.00084 -3.09813 D74 2.72937 -0.00003 0.00000 -0.00210 -0.00214 2.72723 D75 1.44321 -0.00009 0.00000 -0.00440 -0.00447 1.43874 D76 -2.69401 -0.00007 0.00000 -0.00671 -0.00680 -2.70082 D77 -2.07740 0.00011 0.00000 0.00338 0.00341 -2.07399 D78 -2.53394 0.00009 0.00000 0.00210 0.00212 -2.53182 D79 2.46309 0.00003 0.00000 -0.00020 -0.00021 2.46288 D80 -1.67413 0.00005 0.00000 -0.00251 -0.00255 -1.67668 D81 2.02075 0.00013 0.00000 0.00338 0.00341 2.02416 D82 0.40349 -0.00005 0.00000 -0.00618 -0.00625 0.39724 D83 0.86013 -0.00004 0.00000 -0.00489 -0.00495 0.85518 D84 2.14461 0.00003 0.00000 -0.00224 -0.00227 2.14234 D85 -0.00117 0.00000 0.00000 -0.00007 -0.00007 -0.00124 D86 2.54560 0.00000 0.00000 -0.00155 -0.00158 2.54403 D87 3.00224 0.00001 0.00000 -0.00026 -0.00028 3.00196 D88 -1.99646 0.00008 0.00000 0.00239 0.00240 -1.99406 D89 2.14094 0.00005 0.00000 0.00456 0.00461 2.14554 D90 3.09914 0.00001 0.00000 0.00058 0.00061 3.09975 D91 -2.72741 0.00002 0.00000 0.00187 0.00190 -2.72550 D92 -1.44293 0.00009 0.00000 0.00452 0.00458 -1.43834 D93 2.69447 0.00007 0.00000 0.00670 0.00679 2.70126 D94 2.07921 -0.00011 0.00000 -0.00364 -0.00367 2.07554 D95 2.53585 -0.00010 0.00000 -0.00235 -0.00237 2.53348 D96 -2.46286 -0.00003 0.00000 0.00030 0.00031 -2.46255 D97 1.67455 -0.00005 0.00000 0.00248 0.00251 1.67706 D98 -2.01931 -0.00013 0.00000 -0.00353 -0.00355 -2.02286 D99 0.92276 -0.00025 0.00000 -0.01273 -0.01285 0.90990 D100 -0.92416 0.00025 0.00000 0.01297 0.01309 -0.91107 D101 0.00060 0.00000 0.00000 0.00004 0.00004 0.00064 D102 0.40556 0.00012 0.00000 0.00397 0.00397 0.40953 D103 2.31778 0.00015 0.00000 0.01930 0.01929 2.33707 D104 -1.36994 -0.00005 0.00000 -0.01396 -0.01392 -1.38386 D105 -0.34980 -0.00004 0.00000 -0.00431 -0.00432 -0.35412 D106 0.05516 0.00008 0.00000 -0.00039 -0.00039 0.05477 D107 1.96738 0.00011 0.00000 0.01495 0.01493 1.98231 D108 -1.72034 -0.00009 0.00000 -0.01832 -0.01828 -1.73862 D109 -2.02227 -0.00002 0.00000 0.00136 0.00135 -2.02092 D110 -1.61731 0.00010 0.00000 0.00528 0.00528 -1.61203 D111 0.29491 0.00013 0.00000 0.02061 0.02060 0.31551 D112 2.89037 -0.00007 0.00000 -0.01265 -0.01261 2.87777 D113 0.80317 -0.00036 0.00000 -0.02358 -0.02352 0.77965 D114 1.20813 -0.00023 0.00000 -0.01965 -0.01960 1.18854 D115 3.12035 -0.00020 0.00000 -0.00432 -0.00427 3.11608 D116 -0.56737 -0.00041 0.00000 -0.03759 -0.03748 -0.60485 D117 0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D118 -0.40322 -0.00013 0.00000 -0.00426 -0.00427 -0.40749 D119 -2.31674 -0.00015 0.00000 -0.01940 -0.01939 -2.33614 D120 1.37131 0.00005 0.00000 0.01383 0.01378 1.38509 D121 0.35089 0.00004 0.00000 0.00416 0.00417 0.35506 D122 -0.05244 -0.00008 0.00000 0.00005 0.00005 -0.05239 D123 -1.96596 -0.00011 0.00000 -0.01509 -0.01507 -1.98104 D124 1.72209 0.00009 0.00000 0.01813 0.01810 1.74019 D125 2.02239 0.00002 0.00000 -0.00138 -0.00137 2.02102 D126 1.61906 -0.00010 0.00000 -0.00549 -0.00549 1.61357 D127 -0.29446 -0.00013 0.00000 -0.02063 -0.02061 -0.31507 D128 -2.88959 0.00007 0.00000 0.01260 0.01256 -2.87704 D129 -0.80301 0.00035 0.00000 0.02354 0.02348 -0.77952 D130 -1.20634 0.00023 0.00000 0.01943 0.01937 -1.18697 D131 -3.11986 0.00020 0.00000 0.00429 0.00424 -3.11562 D132 0.56819 0.00040 0.00000 0.03751 0.03741 0.60560 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.048305 0.001800 NO RMS Displacement 0.008703 0.001200 NO Predicted change in Energy=-7.029370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403782 0.000684 -0.305174 2 1 0 1.770289 0.000539 -1.316744 3 6 0 0.992373 -1.207312 0.239938 4 6 0 0.991085 1.208589 0.239228 5 1 0 1.312513 -2.123691 -0.223465 6 1 0 0.858166 -1.280859 1.303408 7 1 0 1.310007 2.124945 -0.225058 8 1 0 0.857345 1.282797 1.302705 9 6 0 -1.403043 -0.001013 0.305777 10 1 0 -1.768330 -0.001668 1.317801 11 6 0 -0.990907 -1.208370 -0.240161 12 6 0 -0.992597 1.207311 -0.239362 13 1 0 -1.309743 -2.125226 0.223172 14 1 0 -0.858131 -1.280682 -1.303904 15 1 0 -1.312446 2.123328 0.224943 16 1 0 -0.860596 1.280717 -1.303124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075919 0.000000 3 C 1.387681 2.118329 0.000000 4 C 1.387706 2.118395 2.415902 0.000000 5 H 2.127904 2.432523 1.075631 3.379570 0.000000 6 H 2.127812 3.056001 1.074425 2.710627 1.802259 7 H 2.127838 2.432434 3.379504 1.075630 4.248636 8 H 2.127835 3.056005 2.710784 1.074419 3.760390 9 C 2.872548 3.564073 2.682818 2.683173 3.487134 10 H 3.563194 4.411651 3.199508 3.200378 4.045995 11 C 2.683389 3.200734 2.040563 3.162246 2.478676 12 C 2.683824 3.201655 3.162315 2.040599 4.050846 13 H 3.487386 4.046828 2.478424 4.050727 2.660021 14 H 2.784890 2.924087 2.411057 3.463716 2.567043 15 H 3.487769 4.047998 4.050380 2.478549 5.012848 16 H 2.786000 2.925850 3.464798 2.410970 4.180677 6 7 8 9 10 6 H 0.000000 7 H 3.760301 0.000000 8 H 2.563656 1.802270 0.000000 9 C 2.783224 3.487424 2.784132 0.000000 10 H 2.921475 4.047106 2.923055 1.075931 0.000000 11 C 2.409758 4.050361 3.464446 1.387666 2.118434 12 C 3.463589 2.478759 2.409555 1.387692 2.118525 13 H 2.565092 5.012779 4.180465 2.127865 2.432697 14 H 3.121498 4.178878 4.038402 2.127335 3.055761 15 H 4.178891 2.660783 2.564382 2.127808 2.432649 16 H 4.038542 2.566411 3.121165 2.127356 3.055772 11 12 13 14 15 11 C 0.000000 12 C 2.415682 0.000000 13 H 1.075620 3.379396 0.000000 14 H 1.074433 2.709508 1.802545 0.000000 15 H 3.379337 1.075625 4.248555 3.759129 0.000000 16 H 2.709691 1.074431 3.759224 2.561400 1.802539 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 -1.408387 0.000310 0.282843 2 1 0 -1.790932 0.000056 1.288458 3 6 0 -0.988035 -1.207569 -0.255665 4 6 0 -0.987414 1.208333 -0.254922 5 1 0 -1.315254 -2.124039 0.202583 6 1 0 -0.836916 -1.281069 -1.316867 7 1 0 -1.313928 2.124597 0.204240 8 1 0 -0.836802 1.282588 -1.316137 9 6 0 1.407798 -0.000619 -0.283403 10 1 0 1.789130 -0.001165 -1.289491 11 6 0 0.987361 -1.208093 0.255907 12 6 0 0.988408 1.207588 0.255148 13 1 0 1.313772 -2.124858 -0.202303 14 1 0 0.837708 -1.280451 1.317404 15 1 0 1.315349 2.123696 -0.204008 16 1 0 0.839490 1.280948 1.316677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782881 4.0034331 2.4588456 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 231.3598298372 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) = -231.619204802 A.U. after 10 cycles Convg = 0.6018D-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 0.001818012 0.000011644 -0.000490945 2 1 0.000189425 0.000003713 0.000018968 3 6 -0.001339932 0.000270843 -0.000200615 4 6 -0.001341545 -0.000283808 -0.000193211 5 1 -0.000570121 -0.000259547 -0.000217256 6 1 -0.000280229 0.000112535 -0.000258742 7 1 -0.000572030 0.000265564 -0.000206711 8 1 -0.000279402 -0.000116178 -0.000252999 9 6 -0.001915060 0.000005500 0.000479027 10 1 -0.000180895 0.000005962 -0.000023860 11 6 0.001283633 0.000358964 0.000221246 12 6 0.001279932 -0.000373094 0.000211524 13 1 0.000584198 -0.000275241 0.000190805 14 1 0.000362908 0.000037858 0.000271530 15 1 0.000588814 0.000278731 0.000182481 16 1 0.000372292 -0.000043447 0.000268758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915060 RMS 0.000604009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371283 RMS 0.000122010 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 --- 0.04166 0.04189 0.04434 0.04886 0.04949 Eigenvalues --- 0.04972 0.05183 0.05762 0.05968 0.06133 Eigenvalues --- 0.06762 0.06792 0.06806 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12735 0.24782 0.24990 Eigenvalues --- 0.25030 0.26266 0.27029 0.27571 0.28033 Eigenvalues --- 0.28279 0.31761 0.32356 0.32547 0.33115 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 -0.31364 0.31357 -0.23675 0.23661 -0.23587 R12 R25 R22 R19 R13 1 0.23566 -0.16361 0.16359 -0.16088 0.16085 RFO step: Lambda0=2.310115814D-11 Lambda=-1.61266932D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392960 RMS(Int)= 0.00002283 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00001580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00005 0.00000 0.00013 0.00013 2.03332 R2 2.62234 0.00019 0.00000 0.00278 0.00277 2.62511 R3 2.62238 0.00018 0.00000 0.00277 0.00277 2.62515 R4 5.07087 0.00016 0.00000 -0.02086 -0.02086 5.05001 R5 5.07169 0.00016 0.00000 -0.02104 -0.02104 5.05066 R6 5.26268 -0.00004 0.00000 -0.01695 -0.01693 5.24575 R7 5.26478 -0.00005 0.00000 -0.01731 -0.01729 5.24749 R8 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R9 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03036 R10 5.06979 0.00018 0.00000 -0.02083 -0.02083 5.04896 R11 3.85611 -0.00027 0.00000 -0.04075 -0.04077 3.81534 R12 4.68354 -0.00030 0.00000 -0.03405 -0.03405 4.64950 R13 4.55624 -0.00037 0.00000 -0.03245 -0.03245 4.52379 R14 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R15 2.03036 -0.00003 0.00000 0.00002 0.00000 2.03036 R16 5.07046 0.00017 0.00000 -0.02088 -0.02089 5.04958 R17 3.85617 -0.00027 0.00000 -0.04078 -0.04079 3.81538 R18 4.68378 -0.00030 0.00000 -0.03415 -0.03414 4.64963 R19 4.55607 -0.00037 0.00000 -0.03246 -0.03245 4.52362 R20 4.68402 -0.00029 0.00000 -0.03380 -0.03379 4.65023 R21 5.25953 -0.00004 0.00000 -0.01691 -0.01689 5.24264 R22 4.55378 -0.00035 0.00000 -0.03212 -0.03212 4.52167 R23 4.68418 -0.00029 0.00000 -0.03381 -0.03381 4.65037 R24 5.26125 -0.00004 0.00000 -0.01703 -0.01701 5.24423 R25 4.55340 -0.00035 0.00000 -0.03201 -0.03201 4.52139 R26 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62231 0.00018 0.00000 0.00274 0.00273 2.62504 R28 2.62236 0.00017 0.00000 0.00273 0.00273 2.62508 R29 2.03263 0.00023 0.00000 0.00042 0.00039 2.03302 R30 2.03038 -0.00001 0.00000 -0.00001 -0.00002 2.03036 R31 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 R32 2.03038 -0.00001 0.00000 -0.00001 -0.00002 2.03036 A1 2.06032 0.00009 0.00000 0.00036 0.00036 2.06067 A2 2.06039 0.00009 0.00000 0.00035 0.00034 2.06073 A3 1.90362 0.00008 0.00000 0.00187 0.00187 1.90549 A4 1.90422 0.00008 0.00000 0.00178 0.00179 1.90600 A5 1.51020 0.00009 0.00000 0.00052 0.00052 1.51072 A6 1.51091 0.00008 0.00000 0.00041 0.00042 1.51133 A7 2.11233 -0.00024 0.00000 -0.00455 -0.00462 2.10771 A8 1.68809 -0.00019 0.00000 -0.00441 -0.00441 1.68368 A9 1.87518 -0.00016 0.00000 -0.00471 -0.00472 1.87046 A10 1.68835 -0.00019 0.00000 -0.00443 -0.00443 1.68392 A11 1.87511 -0.00016 0.00000 -0.00469 -0.00470 1.87041 A12 0.93371 -0.00004 0.00000 0.00392 0.00392 0.93763 A13 1.03604 -0.00001 0.00000 0.00392 0.00392 1.03996 A14 1.03612 -0.00001 0.00000 0.00390 0.00390 1.04002 A15 0.95550 0.00002 0.00000 0.00305 0.00304 0.95855 A16 2.07619 -0.00007 0.00000 -0.00140 -0.00143 2.07476 A17 2.07766 0.00003 0.00000 -0.00268 -0.00270 2.07496 A18 1.45346 0.00019 0.00000 0.00440 0.00441 1.45787 A19 2.20822 0.00023 0.00000 0.00976 0.00979 2.21801 A20 1.98809 0.00005 0.00000 -0.00193 -0.00195 1.98614 A21 2.29080 -0.00010 0.00000 0.00404 0.00404 2.29484 A22 1.52880 -0.00016 0.00000 -0.00117 -0.00118 1.52762 A23 1.49738 -0.00013 0.00000 0.00017 0.00016 1.49753 A24 1.43570 -0.00008 0.00000 0.00117 0.00115 1.43686 A25 2.13629 -0.00001 0.00000 0.00594 0.00596 2.14226 A26 0.84643 0.00006 0.00000 0.00512 0.00514 0.85157 A27 0.85543 0.00006 0.00000 0.00473 0.00474 0.86018 A28 0.75465 0.00010 0.00000 0.00523 0.00525 0.75990 A29 2.07605 -0.00007 0.00000 -0.00139 -0.00142 2.07463 A30 2.07767 0.00003 0.00000 -0.00267 -0.00269 2.07498 A31 1.45321 0.00019 0.00000 0.00442 0.00443 1.45764 A32 2.20853 0.00023 0.00000 0.00970 0.00973 2.21826 A33 1.98812 0.00005 0.00000 -0.00194 -0.00197 1.98615 A34 2.29071 -0.00010 0.00000 0.00405 0.00406 2.29477 A35 1.52945 -0.00016 0.00000 -0.00123 -0.00124 1.52820 A36 1.49683 -0.00013 0.00000 0.00023 0.00022 1.49705 A37 1.43491 -0.00008 0.00000 0.00129 0.00127 1.43618 A38 2.13594 -0.00001 0.00000 0.00603 0.00605 2.14199 A39 0.84631 0.00006 0.00000 0.00513 0.00514 0.85146 A40 0.85538 0.00006 0.00000 0.00474 0.00475 0.86013 A41 0.75464 0.00010 0.00000 0.00524 0.00527 0.75991 A42 0.93403 -0.00003 0.00000 0.00392 0.00391 0.93795 A43 1.03702 -0.00003 0.00000 0.00376 0.00375 1.04078 A44 1.90281 0.00008 0.00000 0.00180 0.00180 1.90461 A45 1.68886 -0.00019 0.00000 -0.00448 -0.00449 1.68437 A46 1.03709 -0.00003 0.00000 0.00375 0.00374 1.04083 A47 1.90343 0.00008 0.00000 0.00169 0.00169 1.90512 A48 1.68854 -0.00019 0.00000 -0.00441 -0.00442 1.68412 A49 0.95707 -0.00002 0.00000 0.00271 0.00271 0.95978 A50 1.50915 0.00009 0.00000 0.00045 0.00045 1.50961 A51 1.87645 -0.00018 0.00000 -0.00489 -0.00490 1.87154 A52 1.50987 0.00009 0.00000 0.00033 0.00034 1.51021 A53 1.87648 -0.00018 0.00000 -0.00488 -0.00489 1.87159 A54 2.06049 0.00009 0.00000 0.00035 0.00034 2.06083 A55 2.06060 0.00009 0.00000 0.00029 0.00029 2.06089 A56 2.11204 -0.00025 0.00000 -0.00454 -0.00460 2.10745 A57 0.84629 0.00006 0.00000 0.00509 0.00510 0.85140 A58 0.85569 0.00005 0.00000 0.00462 0.00463 0.86032 A59 1.45308 0.00019 0.00000 0.00442 0.00442 1.45750 A60 2.29032 -0.00011 0.00000 0.00389 0.00389 2.29421 A61 0.75467 0.00010 0.00000 0.00525 0.00528 0.75995 A62 2.20762 0.00024 0.00000 0.00973 0.00976 2.21738 A63 1.52857 -0.00017 0.00000 -0.00129 -0.00130 1.52727 A64 1.43738 -0.00012 0.00000 0.00089 0.00088 1.43825 A65 1.49662 -0.00011 0.00000 0.00017 0.00016 1.49677 A66 2.13806 -0.00004 0.00000 0.00573 0.00575 2.14381 A67 2.07617 -0.00007 0.00000 -0.00133 -0.00136 2.07481 A68 2.07689 0.00008 0.00000 -0.00230 -0.00232 2.07457 A69 1.98858 0.00001 0.00000 -0.00221 -0.00223 1.98635 A70 0.84616 0.00006 0.00000 0.00511 0.00512 0.85128 A71 0.85563 0.00005 0.00000 0.00463 0.00465 0.86028 A72 1.45277 0.00020 0.00000 0.00448 0.00449 1.45726 A73 2.29025 -0.00011 0.00000 0.00388 0.00388 2.29413 A74 0.75469 0.00010 0.00000 0.00524 0.00527 0.75996 A75 2.20786 0.00024 0.00000 0.00973 0.00976 2.21762 A76 1.52926 -0.00017 0.00000 -0.00140 -0.00141 1.52784 A77 1.43669 -0.00012 0.00000 0.00096 0.00095 1.43764 A78 1.49609 -0.00011 0.00000 0.00020 0.00018 1.49628 A79 2.13786 -0.00004 0.00000 0.00573 0.00575 2.14362 A80 2.07603 -0.00007 0.00000 -0.00134 -0.00137 2.07466 A81 2.07689 0.00008 0.00000 -0.00228 -0.00230 2.07459 A82 1.98857 0.00001 0.00000 -0.00219 -0.00221 1.98636 D1 0.31509 -0.00004 0.00000 0.00778 0.00778 0.32287 D2 2.87774 0.00000 0.00000 -0.00403 -0.00402 2.87372 D3 -2.02218 -0.00001 0.00000 0.00055 0.00056 -2.02162 D4 -1.61335 0.00008 0.00000 0.00247 0.00247 -1.61087 D5 3.11526 -0.00024 0.00000 -0.00477 -0.00474 3.11052 D6 -0.60527 -0.00020 0.00000 -0.01657 -0.01654 -0.62181 D7 0.77800 -0.00021 0.00000 -0.01199 -0.01196 0.76604 D8 1.18683 -0.00012 0.00000 -0.01007 -0.01004 1.17678 D9 2.33722 -0.00003 0.00000 0.00719 0.00719 2.34442 D10 -1.38331 0.00001 0.00000 -0.00461 -0.00461 -1.38791 D11 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D12 0.40879 0.00009 0.00000 0.00189 0.00189 0.41068 D13 1.98232 0.00001 0.00000 0.00574 0.00574 1.98805 D14 -1.73821 0.00005 0.00000 -0.00607 -0.00606 -1.74428 D15 -0.35494 0.00003 0.00000 -0.00148 -0.00149 -0.35643 D16 0.05388 0.00012 0.00000 0.00044 0.00043 0.05432 D17 -0.31468 0.00004 0.00000 -0.00781 -0.00781 -0.32249 D18 -2.87714 0.00000 0.00000 0.00399 0.00398 -2.87316 D19 2.02226 0.00001 0.00000 -0.00056 -0.00056 2.02170 D20 1.61487 -0.00008 0.00000 -0.00265 -0.00265 1.61222 D21 -3.11484 0.00024 0.00000 0.00473 0.00470 -3.11014 D22 0.60588 0.00020 0.00000 0.01653 0.01649 0.62237 D23 -0.77790 0.00021 0.00000 0.01198 0.01195 -0.76595 D24 -1.18530 0.00012 0.00000 0.00989 0.00987 -1.17543 D25 -2.33630 0.00003 0.00000 -0.00731 -0.00731 -2.34361 D26 1.38442 -0.00001 0.00000 0.00449 0.00448 1.38890 D27 0.00064 0.00000 0.00000 -0.00006 -0.00006 0.00058 D28 -0.40676 -0.00009 0.00000 -0.00215 -0.00215 -0.40890 D29 -1.98105 -0.00001 0.00000 -0.00590 -0.00590 -1.98695 D30 1.73967 -0.00005 0.00000 0.00589 0.00589 1.74556 D31 0.35589 -0.00004 0.00000 0.00134 0.00135 0.35724 D32 -0.05151 -0.00012 0.00000 -0.00074 -0.00074 -0.05224 D33 1.43795 -0.00005 0.00000 -0.00222 -0.00224 1.43571 D34 2.46206 0.00005 0.00000 0.00045 0.00045 2.46251 D35 -2.14468 -0.00004 0.00000 0.00121 0.00122 -2.14346 D36 1.99186 -0.00008 0.00000 -0.00287 -0.00288 1.98898 D37 -2.70179 -0.00001 0.00000 -0.00331 -0.00334 -2.70513 D38 -1.67769 0.00008 0.00000 -0.00064 -0.00065 -1.67834 D39 -0.00124 0.00000 0.00000 0.00012 0.00012 -0.00112 D40 -2.14789 -0.00005 0.00000 -0.00396 -0.00397 -2.15187 D41 -3.09856 -0.00001 0.00000 -0.00039 -0.00041 -3.09897 D42 -2.07446 0.00008 0.00000 0.00228 0.00228 -2.07217 D43 -0.39800 0.00000 0.00000 0.00304 0.00305 -0.39495 D44 -2.54466 -0.00005 0.00000 -0.00104 -0.00104 -2.54570 D45 2.72667 0.00000 0.00000 -0.00095 -0.00096 2.72570 D46 -2.53242 0.00009 0.00000 0.00173 0.00173 -2.53069 D47 -0.85597 0.00001 0.00000 0.00248 0.00250 -0.85347 D48 -3.00262 -0.00004 0.00000 -0.00160 -0.00160 -3.00422 D49 -1.43751 0.00005 0.00000 0.00217 0.00219 -1.43532 D50 -2.46174 -0.00005 0.00000 -0.00047 -0.00047 -2.46221 D51 2.14352 0.00004 0.00000 -0.00104 -0.00105 2.14247 D52 -1.99353 0.00009 0.00000 0.00307 0.00308 -1.99045 D53 2.70223 0.00001 0.00000 0.00326 0.00330 2.70553 D54 1.67800 -0.00008 0.00000 0.00062 0.00064 1.67864 D55 0.00007 0.00000 0.00000 0.00006 0.00005 0.00013 D56 2.14621 0.00005 0.00000 0.00417 0.00419 2.15040 D57 3.10017 0.00001 0.00000 0.00017 0.00019 3.10035 D58 2.07594 -0.00009 0.00000 -0.00247 -0.00247 2.07347 D59 0.39801 0.00000 0.00000 -0.00304 -0.00306 0.39496 D60 2.54415 0.00005 0.00000 0.00108 0.00108 2.54522 D61 -2.72493 0.00000 0.00000 0.00070 0.00072 -2.72420 D62 2.53403 -0.00009 0.00000 -0.00194 -0.00194 2.53209 D63 0.85611 -0.00001 0.00000 -0.00250 -0.00252 0.85358 D64 3.00224 0.00004 0.00000 0.00161 0.00161 3.00385 D65 -0.39724 0.00000 0.00000 0.00300 0.00302 -0.39422 D66 -0.85506 0.00000 0.00000 0.00238 0.00240 -0.85266 D67 -2.14355 -0.00004 0.00000 0.00125 0.00126 -2.14229 D68 0.00007 0.00000 0.00000 0.00006 0.00005 0.00013 D69 -2.54450 -0.00004 0.00000 -0.00105 -0.00105 -2.54555 D70 -3.00233 -0.00004 0.00000 -0.00167 -0.00167 -3.00399 D71 1.99237 -0.00008 0.00000 -0.00280 -0.00280 1.98957 D72 -2.14719 -0.00004 0.00000 -0.00399 -0.00401 -2.15120 D73 -3.09813 -0.00001 0.00000 -0.00046 -0.00047 -3.09860 D74 2.72723 -0.00001 0.00000 -0.00107 -0.00109 2.72614 D75 1.43874 -0.00005 0.00000 -0.00220 -0.00222 1.43652 D76 -2.70082 -0.00001 0.00000 -0.00340 -0.00343 -2.70425 D77 -2.07399 0.00007 0.00000 0.00211 0.00212 -2.07187 D78 -2.53182 0.00007 0.00000 0.00149 0.00150 -2.53032 D79 2.46288 0.00003 0.00000 0.00036 0.00036 2.46324 D80 -1.67668 0.00007 0.00000 -0.00083 -0.00085 -1.67753 D81 2.02416 0.00011 0.00000 0.00260 0.00261 2.02677 D82 0.39724 0.00000 0.00000 -0.00300 -0.00302 0.39422 D83 0.85518 0.00000 0.00000 -0.00239 -0.00241 0.85277 D84 2.14234 0.00004 0.00000 -0.00103 -0.00104 2.14130 D85 -0.00124 0.00000 0.00000 0.00012 0.00012 -0.00112 D86 2.54403 0.00004 0.00000 0.00108 0.00108 2.54510 D87 3.00196 0.00004 0.00000 0.00169 0.00169 3.00365 D88 -1.99406 0.00008 0.00000 0.00305 0.00306 -1.99101 D89 2.14554 0.00005 0.00000 0.00420 0.00422 2.14976 D90 3.09975 0.00001 0.00000 0.00024 0.00025 3.10000 D91 -2.72550 0.00001 0.00000 0.00085 0.00086 -2.72464 D92 -1.43834 0.00005 0.00000 0.00221 0.00223 -1.43611 D93 2.70126 0.00001 0.00000 0.00336 0.00339 2.70465 D94 2.07554 -0.00008 0.00000 -0.00234 -0.00235 2.07319 D95 2.53348 -0.00008 0.00000 -0.00173 -0.00174 2.53174 D96 -2.46255 -0.00003 0.00000 -0.00037 -0.00037 -2.46292 D97 1.67706 -0.00007 0.00000 0.00078 0.00079 1.67785 D98 -2.02286 -0.00011 0.00000 -0.00276 -0.00277 -2.02563 D99 0.90990 -0.00012 0.00000 -0.00574 -0.00576 0.90415 D100 -0.91107 0.00013 0.00000 0.00593 0.00594 -0.90514 D101 0.00064 0.00000 0.00000 -0.00006 -0.00006 0.00058 D102 0.40953 0.00009 0.00000 0.00186 0.00186 0.41139 D103 2.33707 -0.00003 0.00000 0.00701 0.00701 2.34408 D104 -1.38386 0.00002 0.00000 -0.00455 -0.00455 -1.38841 D105 -0.35412 0.00003 0.00000 -0.00159 -0.00159 -0.35571 D106 0.05477 0.00012 0.00000 0.00034 0.00033 0.05510 D107 1.98231 0.00000 0.00000 0.00548 0.00548 1.98779 D108 -1.73862 0.00005 0.00000 -0.00608 -0.00608 -1.74470 D109 -2.02092 -0.00001 0.00000 0.00065 0.00065 -2.02027 D110 -1.61203 0.00008 0.00000 0.00257 0.00257 -1.60946 D111 0.31551 -0.00004 0.00000 0.00772 0.00772 0.32323 D112 2.87777 0.00001 0.00000 -0.00385 -0.00384 2.87392 D113 0.77965 -0.00022 0.00000 -0.01209 -0.01207 0.76758 D114 1.18854 -0.00013 0.00000 -0.01017 -0.01014 1.17840 D115 3.11608 -0.00024 0.00000 -0.00503 -0.00499 3.11109 D116 -0.60485 -0.00020 0.00000 -0.01659 -0.01656 -0.62141 D117 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D118 -0.40749 -0.00009 0.00000 -0.00214 -0.00214 -0.40963 D119 -2.33614 0.00003 0.00000 -0.00712 -0.00712 -2.34325 D120 1.38509 -0.00002 0.00000 0.00438 0.00438 1.38947 D121 0.35506 -0.00003 0.00000 0.00145 0.00146 0.35652 D122 -0.05239 -0.00012 0.00000 -0.00066 -0.00066 -0.05304 D123 -1.98104 0.00000 0.00000 -0.00563 -0.00563 -1.98667 D124 1.74019 -0.00005 0.00000 0.00587 0.00587 1.74605 D125 2.02102 0.00001 0.00000 -0.00067 -0.00067 2.02035 D126 1.61357 -0.00008 0.00000 -0.00278 -0.00278 1.61079 D127 -0.31507 0.00004 0.00000 -0.00776 -0.00776 -0.32283 D128 -2.87704 -0.00001 0.00000 0.00374 0.00374 -2.87330 D129 -0.77952 0.00022 0.00000 0.01207 0.01204 -0.76749 D130 -1.18697 0.00012 0.00000 0.00995 0.00992 -1.17705 D131 -3.11562 0.00024 0.00000 0.00498 0.00495 -3.11067 D132 0.60560 0.00020 0.00000 0.01648 0.01645 0.62205 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019712 0.001800 NO RMS Displacement 0.003930 0.001200 NO Predicted change in Energy=-8.210604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401727 0.000717 -0.306217 2 1 0 1.768899 0.000631 -1.317620 3 6 0 0.981962 -1.207011 0.236853 4 6 0 0.980654 1.208280 0.236259 5 1 0 1.303360 -2.123960 -0.225003 6 1 0 0.851081 -1.280116 1.300763 7 1 0 1.300844 2.125264 -0.226369 8 1 0 0.850196 1.281949 1.300181 9 6 0 -1.401131 -0.001001 0.306748 10 1 0 -1.766999 -0.001574 1.318621 11 6 0 -0.980607 -1.208070 -0.237106 12 6 0 -0.982250 1.206976 -0.236416 13 1 0 -1.300529 -2.125538 0.224748 14 1 0 -0.850969 -1.280344 -1.301225 15 1 0 -1.303194 2.123652 0.226309 16 1 0 -0.853278 1.280234 -1.300547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.389149 2.119918 0.000000 4 C 1.389169 2.119973 2.415291 0.000000 5 H 2.128503 2.434013 1.075827 3.379456 0.000000 6 H 2.127470 3.055917 1.074420 2.709626 1.801275 7 H 2.128439 2.433921 3.379396 1.075828 4.249224 8 H 2.127500 3.055924 2.709788 1.074418 3.759223 9 C 2.869102 3.561975 2.671793 2.672121 3.479079 10 H 3.561030 4.410481 3.190625 3.191371 4.039109 11 C 2.672351 3.191904 2.018989 3.147915 2.460794 12 C 2.672692 3.192662 3.147927 2.019014 4.039712 13 H 3.479235 4.039911 2.460407 4.039588 2.642446 14 H 2.775932 2.916312 2.393888 3.451369 2.551681 15 H 3.479516 4.040877 4.039228 2.460480 5.003999 16 H 2.776851 2.917788 3.452259 2.393795 4.170901 6 7 8 9 10 6 H 0.000000 7 H 3.759126 0.000000 8 H 2.562066 1.801282 0.000000 9 C 2.774286 3.479351 2.775130 0.000000 10 H 2.913646 4.040061 2.915045 1.075986 0.000000 11 C 2.392763 4.039338 3.451853 1.389112 2.119984 12 C 3.451036 2.460868 2.392616 1.389135 2.120039 13 H 2.549896 5.003995 4.170509 2.128498 2.434209 14 H 3.109231 4.169386 4.028228 2.127198 3.055807 15 H 4.169051 2.643091 2.549265 2.128429 2.434100 16 H 4.028281 2.551112 3.108957 2.127229 3.055807 11 12 13 14 15 11 C 0.000000 12 C 2.415046 0.000000 13 H 1.075829 3.379293 0.000000 14 H 1.074420 2.708839 1.801403 0.000000 15 H 3.379228 1.075832 4.249191 3.758331 0.000000 16 H 2.709017 1.074418 3.758436 2.560579 1.801407 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 1.407493 -0.000012 -0.278365 2 1 0 1.794654 -0.000309 -1.282286 3 6 0 0.976405 -1.207510 0.256281 4 6 0 0.976374 1.207781 0.255643 5 1 0 1.306422 -2.124636 -0.199102 6 1 0 0.824408 -1.280528 1.317386 7 1 0 1.306158 2.124588 -0.200550 8 1 0 0.824877 1.281537 1.316766 9 6 0 -1.406974 -0.000252 0.278881 10 1 0 -1.792842 -0.000615 1.283297 11 6 0 -0.976377 -1.207551 -0.256515 12 6 0 -0.976768 1.207495 -0.255877 13 1 0 -1.305877 -2.124843 0.198910 14 1 0 -0.825694 -1.279912 -1.317852 15 1 0 -1.306347 2.124347 0.200384 16 1 0 -0.826675 1.280667 -1.317240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830352 4.0465885 2.4745711 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 231.8269536613 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) = -231.619292336 A.U. after 13 cycles Convg = 0.2633D-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 0.001216623 0.000006819 -0.000457032 2 1 0.000232580 0.000003179 0.000107440 3 6 0.000133796 0.000505310 0.000228025 4 6 0.000132559 -0.000514023 0.000234625 5 1 -0.000413376 -0.000219061 -0.000172496 6 1 -0.000025075 0.000020688 -0.000105659 7 1 -0.000416138 0.000224069 -0.000163163 8 1 -0.000026224 -0.000025526 -0.000103228 9 6 -0.001302918 0.000005987 0.000411355 10 1 -0.000235334 0.000002476 -0.000107598 11 6 -0.000159791 0.000515061 -0.000194748 12 6 -0.000161836 -0.000525158 -0.000200157 13 1 0.000414710 -0.000219167 0.000157601 14 1 0.000093467 -0.000010887 0.000109748 15 1 0.000417493 0.000224632 0.000147663 16 1 0.000099464 0.000005602 0.000107623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302918 RMS 0.000355847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213016 RMS 0.000081610 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 --- -0.02288 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03235 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04425 0.04871 0.04954 Eigenvalues --- 0.04969 0.05185 0.05788 0.05983 0.06118 Eigenvalues --- 0.06776 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10448 0.10543 0.12777 0.24731 0.24930 Eigenvalues --- 0.24969 0.26202 0.26943 0.27501 0.27953 Eigenvalues --- 0.28209 0.31689 0.32311 0.32463 0.33059 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 -0.31398 0.31397 -0.23649 0.23639 -0.23559 R12 R22 R25 R13 R19 1 0.23543 0.16356 -0.16353 0.16080 -0.16079 RFO step: Lambda0=5.246745746D-12 Lambda=-1.68586882D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069581 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R2 2.62511 -0.00004 0.00000 0.00031 0.00031 2.62542 R3 2.62515 -0.00004 0.00000 0.00031 0.00031 2.62546 R4 5.05001 0.00020 0.00000 0.00154 0.00155 5.05156 R5 5.05066 0.00020 0.00000 0.00147 0.00147 5.05213 R6 5.24575 0.00004 0.00000 -0.00049 -0.00049 5.24526 R7 5.24749 0.00004 0.00000 -0.00069 -0.00069 5.24680 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 5.04896 0.00021 0.00000 0.00168 0.00168 5.05064 R11 3.81534 0.00007 0.00000 -0.00143 -0.00143 3.81391 R12 4.64950 -0.00005 0.00000 -0.00326 -0.00327 4.64623 R13 4.52379 -0.00009 0.00000 -0.00309 -0.00309 4.52070 R14 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R15 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R16 5.04958 0.00021 0.00000 0.00162 0.00162 5.05120 R17 3.81538 0.00007 0.00000 -0.00145 -0.00145 3.81394 R18 4.64963 -0.00005 0.00000 -0.00331 -0.00331 4.64633 R19 4.52362 -0.00009 0.00000 -0.00312 -0.00312 4.52050 R20 4.65023 -0.00005 0.00000 -0.00323 -0.00323 4.64700 R21 5.24264 0.00005 0.00000 -0.00004 -0.00004 5.24260 R22 4.52167 -0.00007 0.00000 -0.00270 -0.00271 4.51896 R23 4.65037 -0.00005 0.00000 -0.00326 -0.00326 4.64710 R24 5.24423 0.00005 0.00000 -0.00019 -0.00019 5.24404 R25 4.52139 -0.00007 0.00000 -0.00270 -0.00270 4.51869 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62504 -0.00004 0.00000 0.00031 0.00031 2.62535 R28 2.62508 -0.00004 0.00000 0.00031 0.00031 2.62539 R29 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R30 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 R31 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 R32 2.03036 -0.00004 0.00000 -0.00017 -0.00016 2.03019 A1 2.06067 0.00008 0.00000 0.00047 0.00047 2.06114 A2 2.06073 0.00008 0.00000 0.00047 0.00047 2.06120 A3 1.90549 0.00007 0.00000 0.00085 0.00085 1.90634 A4 1.90600 0.00007 0.00000 0.00080 0.00080 1.90681 A5 1.51072 0.00008 0.00000 0.00088 0.00089 1.51160 A6 1.51133 0.00008 0.00000 0.00083 0.00083 1.51215 A7 2.10771 -0.00019 0.00000 -0.00149 -0.00149 2.10623 A8 1.68368 -0.00016 0.00000 -0.00156 -0.00156 1.68212 A9 1.87046 -0.00013 0.00000 -0.00147 -0.00147 1.86899 A10 1.68392 -0.00016 0.00000 -0.00158 -0.00158 1.68234 A11 1.87041 -0.00013 0.00000 -0.00147 -0.00147 1.86894 A12 0.93763 -0.00011 0.00000 -0.00059 -0.00059 0.93704 A13 1.03996 -0.00008 0.00000 -0.00042 -0.00042 1.03954 A14 1.04002 -0.00008 0.00000 -0.00043 -0.00043 1.03959 A15 0.95855 -0.00005 0.00000 -0.00028 -0.00028 0.95827 A16 2.07476 -0.00005 0.00000 0.00041 0.00041 2.07518 A17 2.07496 0.00007 0.00000 -0.00010 -0.00011 2.07486 A18 1.45787 0.00016 0.00000 0.00156 0.00156 1.45943 A19 2.21801 0.00013 0.00000 0.00182 0.00182 2.21983 A20 1.98614 0.00002 0.00000 0.00003 0.00003 1.98616 A21 2.29484 -0.00015 0.00000 -0.00150 -0.00150 2.29334 A22 1.52762 -0.00013 0.00000 -0.00192 -0.00192 1.52571 A23 1.49753 -0.00011 0.00000 -0.00104 -0.00104 1.49649 A24 1.43686 -0.00008 0.00000 -0.00065 -0.00065 1.43621 A25 2.14226 -0.00006 0.00000 -0.00040 -0.00040 2.14185 A26 0.85157 -0.00002 0.00000 0.00026 0.00026 0.85182 A27 0.86018 -0.00001 0.00000 0.00006 0.00006 0.86024 A28 0.75990 0.00003 0.00000 0.00054 0.00054 0.76045 A29 2.07463 -0.00005 0.00000 0.00043 0.00043 2.07506 A30 2.07498 0.00007 0.00000 -0.00010 -0.00010 2.07488 A31 1.45764 0.00016 0.00000 0.00158 0.00158 1.45922 A32 2.21826 0.00013 0.00000 0.00180 0.00180 2.22006 A33 1.98615 0.00002 0.00000 0.00002 0.00002 1.98617 A34 2.29477 -0.00015 0.00000 -0.00150 -0.00150 2.29327 A35 1.52820 -0.00013 0.00000 -0.00198 -0.00198 1.52622 A36 1.49705 -0.00011 0.00000 -0.00100 -0.00100 1.49605 A37 1.43618 -0.00007 0.00000 -0.00059 -0.00059 1.43559 A38 2.14199 -0.00006 0.00000 -0.00038 -0.00038 2.14162 A39 0.85146 -0.00002 0.00000 0.00027 0.00027 0.85173 A40 0.86013 -0.00001 0.00000 0.00007 0.00007 0.86020 A41 0.75991 0.00003 0.00000 0.00055 0.00055 0.76045 A42 0.93795 -0.00011 0.00000 -0.00064 -0.00064 0.93731 A43 1.04078 -0.00010 0.00000 -0.00058 -0.00058 1.04019 A44 1.90461 0.00007 0.00000 0.00085 0.00085 1.90546 A45 1.68437 -0.00017 0.00000 -0.00164 -0.00164 1.68273 A46 1.04083 -0.00010 0.00000 -0.00059 -0.00059 1.04024 A47 1.90512 0.00007 0.00000 0.00080 0.00080 1.90592 A48 1.68412 -0.00017 0.00000 -0.00161 -0.00161 1.68251 A49 0.95978 -0.00008 0.00000 -0.00055 -0.00055 0.95923 A50 1.50961 0.00009 0.00000 0.00091 0.00092 1.51052 A51 1.87154 -0.00015 0.00000 -0.00167 -0.00167 1.86987 A52 1.51021 0.00009 0.00000 0.00086 0.00086 1.51107 A53 1.87159 -0.00015 0.00000 -0.00167 -0.00167 1.86992 A54 2.06083 0.00008 0.00000 0.00040 0.00040 2.06123 A55 2.06089 0.00008 0.00000 0.00040 0.00040 2.06129 A56 2.10745 -0.00020 0.00000 -0.00141 -0.00141 2.10604 A57 0.85140 -0.00002 0.00000 0.00026 0.00026 0.85166 A58 0.86032 -0.00002 0.00000 0.00001 0.00001 0.86033 A59 1.45750 0.00017 0.00000 0.00161 0.00161 1.45911 A60 2.29421 -0.00015 0.00000 -0.00150 -0.00150 2.29272 A61 0.75995 0.00003 0.00000 0.00052 0.00052 0.76047 A62 2.21738 0.00014 0.00000 0.00188 0.00188 2.21926 A63 1.52727 -0.00013 0.00000 -0.00193 -0.00193 1.52534 A64 1.43825 -0.00010 0.00000 -0.00090 -0.00090 1.43735 A65 1.49677 -0.00010 0.00000 -0.00098 -0.00098 1.49579 A66 2.14381 -0.00008 0.00000 -0.00068 -0.00068 2.14312 A67 2.07481 -0.00005 0.00000 0.00042 0.00043 2.07523 A68 2.07457 0.00010 0.00000 0.00003 0.00003 2.07460 A69 1.98635 0.00000 0.00000 -0.00003 -0.00003 1.98633 A70 0.85128 -0.00002 0.00000 0.00028 0.00028 0.85156 A71 0.86028 -0.00002 0.00000 0.00002 0.00002 0.86029 A72 1.45726 0.00017 0.00000 0.00164 0.00164 1.45890 A73 2.29413 -0.00015 0.00000 -0.00150 -0.00150 2.29263 A74 0.75996 0.00003 0.00000 0.00052 0.00052 0.76048 A75 2.21762 0.00014 0.00000 0.00187 0.00187 2.21949 A76 1.52784 -0.00014 0.00000 -0.00200 -0.00200 1.52585 A77 1.43764 -0.00010 0.00000 -0.00086 -0.00086 1.43677 A78 1.49628 -0.00010 0.00000 -0.00095 -0.00095 1.49533 A79 2.14362 -0.00008 0.00000 -0.00068 -0.00068 2.14294 A80 2.07466 -0.00005 0.00000 0.00044 0.00044 2.07510 A81 2.07459 0.00010 0.00000 0.00003 0.00003 2.07462 A82 1.98636 0.00000 0.00000 -0.00002 -0.00002 1.98633 D1 0.32287 -0.00010 0.00000 -0.00072 -0.00072 0.32214 D2 2.87372 -0.00001 0.00000 -0.00011 -0.00011 2.87361 D3 -2.02162 0.00000 0.00000 -0.00010 -0.00010 -2.02172 D4 -1.61087 0.00004 0.00000 0.00020 0.00020 -1.61068 D5 3.11052 -0.00018 0.00000 -0.00235 -0.00235 3.10818 D6 -0.62181 -0.00009 0.00000 -0.00174 -0.00174 -0.62354 D7 0.76604 -0.00009 0.00000 -0.00173 -0.00173 0.76431 D8 1.17678 -0.00004 0.00000 -0.00143 -0.00143 1.17535 D9 2.34442 -0.00009 0.00000 -0.00059 -0.00059 2.34383 D10 -1.38791 0.00000 0.00000 0.00003 0.00003 -1.38789 D11 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D12 0.41068 0.00004 0.00000 0.00033 0.00033 0.41101 D13 1.98805 -0.00005 0.00000 -0.00040 -0.00040 1.98766 D14 -1.74428 0.00004 0.00000 0.00021 0.00021 -1.74406 D15 -0.35643 0.00005 0.00000 0.00022 0.00022 -0.35621 D16 0.05432 0.00009 0.00000 0.00052 0.00052 0.05483 D17 -0.32249 0.00010 0.00000 0.00069 0.00069 -0.32180 D18 -2.87316 0.00001 0.00000 0.00005 0.00005 -2.87311 D19 2.02170 0.00000 0.00000 0.00009 0.00009 2.02179 D20 1.61222 -0.00004 0.00000 -0.00032 -0.00032 1.61189 D21 -3.11014 0.00018 0.00000 0.00232 0.00232 -3.10782 D22 0.62237 0.00009 0.00000 0.00168 0.00168 0.62406 D23 -0.76595 0.00009 0.00000 0.00172 0.00172 -0.76423 D24 -1.17543 0.00004 0.00000 0.00131 0.00131 -1.17412 D25 -2.34361 0.00009 0.00000 0.00052 0.00052 -2.34309 D26 1.38890 0.00000 0.00000 -0.00012 -0.00012 1.38878 D27 0.00058 0.00000 0.00000 -0.00008 -0.00008 0.00050 D28 -0.40890 -0.00005 0.00000 -0.00049 -0.00049 -0.40940 D29 -1.98695 0.00004 0.00000 0.00030 0.00030 -1.98665 D30 1.74556 -0.00004 0.00000 -0.00034 -0.00034 1.74523 D31 0.35724 -0.00005 0.00000 -0.00030 -0.00030 0.35694 D32 -0.05224 -0.00009 0.00000 -0.00071 -0.00071 -0.05295 D33 1.43571 -0.00002 0.00000 -0.00036 -0.00036 1.43535 D34 2.46251 0.00003 0.00000 0.00025 0.00025 2.46276 D35 -2.14346 -0.00003 0.00000 0.00010 0.00010 -2.14336 D36 1.98898 -0.00006 0.00000 -0.00141 -0.00141 1.98757 D37 -2.70513 0.00001 0.00000 -0.00030 -0.00030 -2.70543 D38 -1.67834 0.00007 0.00000 0.00031 0.00031 -1.67803 D39 -0.00112 0.00000 0.00000 0.00016 0.00016 -0.00096 D40 -2.15187 -0.00003 0.00000 -0.00135 -0.00135 -2.15322 D41 -3.09897 -0.00001 0.00000 -0.00006 -0.00006 -3.09902 D42 -2.07217 0.00005 0.00000 0.00055 0.00055 -2.07162 D43 -0.39495 -0.00002 0.00000 0.00040 0.00040 -0.39455 D44 -2.54570 -0.00005 0.00000 -0.00111 -0.00111 -2.54681 D45 2.72570 -0.00001 0.00000 -0.00013 -0.00013 2.72557 D46 -2.53069 0.00004 0.00000 0.00048 0.00048 -2.53021 D47 -0.85347 -0.00002 0.00000 0.00033 0.00033 -0.85314 D48 -3.00422 -0.00005 0.00000 -0.00118 -0.00118 -3.00540 D49 -1.43532 0.00002 0.00000 0.00032 0.00032 -1.43500 D50 -2.46221 -0.00003 0.00000 -0.00028 -0.00028 -2.46249 D51 2.14247 0.00003 0.00000 -0.00001 -0.00001 2.14246 D52 -1.99045 0.00007 0.00000 0.00155 0.00155 -1.98890 D53 2.70553 -0.00001 0.00000 0.00027 0.00027 2.70579 D54 1.67864 -0.00007 0.00000 -0.00033 -0.00033 1.67831 D55 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D56 2.15040 0.00003 0.00000 0.00150 0.00150 2.15189 D57 3.10035 0.00001 0.00000 -0.00007 -0.00007 3.10028 D58 2.07347 -0.00005 0.00000 -0.00067 -0.00067 2.07280 D59 0.39496 0.00002 0.00000 -0.00040 -0.00040 0.39455 D60 2.54522 0.00005 0.00000 0.00116 0.00116 2.54638 D61 -2.72420 0.00001 0.00000 -0.00001 -0.00001 -2.72421 D62 2.53209 -0.00004 0.00000 -0.00061 -0.00061 2.53149 D63 0.85358 0.00002 0.00000 -0.00034 -0.00034 0.85324 D64 3.00385 0.00005 0.00000 0.00122 0.00122 3.00507 D65 -0.39422 -0.00002 0.00000 0.00027 0.00027 -0.39395 D66 -0.85266 -0.00003 0.00000 0.00017 0.00017 -0.85250 D67 -2.14229 -0.00004 0.00000 -0.00002 -0.00002 -2.14231 D68 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D69 -2.54555 -0.00005 0.00000 -0.00118 -0.00117 -2.54672 D70 -3.00399 -0.00005 0.00000 -0.00128 -0.00128 -3.00527 D71 1.98957 -0.00006 0.00000 -0.00146 -0.00146 1.98810 D72 -2.15120 -0.00003 0.00000 -0.00151 -0.00151 -2.15271 D73 -3.09860 -0.00001 0.00000 -0.00016 -0.00016 -3.09876 D74 2.72614 -0.00002 0.00000 -0.00026 -0.00026 2.72588 D75 1.43652 -0.00003 0.00000 -0.00045 -0.00045 1.43607 D76 -2.70425 0.00001 0.00000 -0.00049 -0.00049 -2.70474 D77 -2.07187 0.00004 0.00000 0.00045 0.00045 -2.07142 D78 -2.53032 0.00003 0.00000 0.00035 0.00035 -2.52997 D79 2.46324 0.00003 0.00000 0.00017 0.00017 2.46341 D80 -1.67753 0.00006 0.00000 0.00012 0.00012 -1.67741 D81 2.02677 0.00007 0.00000 0.00088 0.00088 2.02764 D82 0.39422 0.00002 0.00000 -0.00027 -0.00027 0.39395 D83 0.85277 0.00003 0.00000 -0.00018 -0.00018 0.85260 D84 2.14130 0.00004 0.00000 0.00011 0.00011 2.14141 D85 -0.00112 0.00000 0.00000 0.00016 0.00016 -0.00096 D86 2.54510 0.00005 0.00000 0.00122 0.00122 2.54632 D87 3.00365 0.00006 0.00000 0.00131 0.00131 3.00496 D88 -1.99101 0.00007 0.00000 0.00160 0.00160 -1.98941 D89 2.14976 0.00003 0.00000 0.00165 0.00164 2.15141 D90 3.10000 0.00001 0.00000 0.00003 0.00003 3.10003 D91 -2.72464 0.00001 0.00000 0.00012 0.00012 -2.72451 D92 -1.43611 0.00003 0.00000 0.00041 0.00041 -1.43570 D93 2.70465 -0.00001 0.00000 0.00046 0.00046 2.70511 D94 2.07319 -0.00004 0.00000 -0.00058 -0.00058 2.07261 D95 2.53174 -0.00004 0.00000 -0.00049 -0.00049 2.53125 D96 -2.46292 -0.00003 0.00000 -0.00020 -0.00020 -2.46312 D97 1.67785 -0.00006 0.00000 -0.00015 -0.00015 1.67770 D98 -2.02563 -0.00007 0.00000 -0.00098 -0.00098 -2.02661 D99 0.90415 -0.00004 0.00000 -0.00054 -0.00054 0.90361 D100 -0.90514 0.00004 0.00000 0.00063 0.00063 -0.90450 D101 0.00058 0.00000 0.00000 -0.00008 -0.00008 0.00050 D102 0.41139 0.00005 0.00000 0.00021 0.00021 0.41161 D103 2.34408 -0.00009 0.00000 -0.00066 -0.00066 2.34342 D104 -1.38841 0.00000 0.00000 0.00011 0.00011 -1.38831 D105 -0.35571 0.00004 0.00000 0.00007 0.00007 -0.35564 D106 0.05510 0.00009 0.00000 0.00037 0.00037 0.05547 D107 1.98779 -0.00005 0.00000 -0.00051 -0.00051 1.98729 D108 -1.74470 0.00005 0.00000 0.00026 0.00026 -1.74444 D109 -2.02027 0.00000 0.00000 -0.00015 -0.00015 -2.02042 D110 -1.60946 0.00004 0.00000 0.00015 0.00015 -1.60931 D111 0.32323 -0.00009 0.00000 -0.00073 -0.00073 0.32250 D112 2.87392 0.00000 0.00000 0.00004 0.00004 2.87396 D113 0.76758 -0.00009 0.00000 -0.00198 -0.00198 0.76560 D114 1.17840 -0.00005 0.00000 -0.00169 -0.00169 1.17671 D115 3.11109 -0.00018 0.00000 -0.00256 -0.00256 3.10853 D116 -0.62141 -0.00009 0.00000 -0.00179 -0.00179 -0.62320 D117 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D118 -0.40963 -0.00005 0.00000 -0.00038 -0.00038 -0.41000 D119 -2.34325 0.00009 0.00000 0.00059 0.00059 -2.34266 D120 1.38947 0.00000 0.00000 -0.00022 -0.00022 1.38925 D121 0.35652 -0.00004 0.00000 -0.00015 -0.00015 0.35637 D122 -0.05304 -0.00009 0.00000 -0.00056 -0.00056 -0.05360 D123 -1.98667 0.00004 0.00000 0.00041 0.00041 -1.98626 D124 1.74605 -0.00005 0.00000 -0.00040 -0.00040 1.74565 D125 2.02035 0.00000 0.00000 0.00014 0.00014 2.02049 D126 1.61079 -0.00004 0.00000 -0.00027 -0.00027 1.61052 D127 -0.32283 0.00009 0.00000 0.00070 0.00069 -0.32214 D128 -2.87330 0.00000 0.00000 -0.00011 -0.00011 -2.87341 D129 -0.76749 0.00009 0.00000 0.00197 0.00197 -0.76552 D130 -1.17705 0.00005 0.00000 0.00156 0.00156 -1.17549 D131 -3.11067 0.00018 0.00000 0.00253 0.00253 -3.10815 D132 0.62205 0.00009 0.00000 0.00172 0.00172 0.62376 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003683 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-8.422325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403018 0.000734 -0.306721 2 1 0 1.770657 0.000677 -1.317919 3 6 0 0.981680 -1.206644 0.236331 4 6 0 0.980354 1.207908 0.235797 5 1 0 1.301511 -2.124252 -0.225463 6 1 0 0.850440 -1.279450 1.300132 7 1 0 1.298977 2.125586 -0.226695 8 1 0 0.849488 1.281210 1.299609 9 6 0 -1.402562 -0.000989 0.307128 10 1 0 -1.768949 -0.001534 1.318779 11 6 0 -0.980367 -1.207733 -0.236575 12 6 0 -0.981989 1.206628 -0.235942 13 1 0 -1.298684 -2.125841 0.225274 14 1 0 -0.850131 -1.279895 -1.300541 15 1 0 -1.301330 2.123983 0.226701 16 1 0 -0.852347 1.279702 -1.299916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075956 0.000000 3 C 1.389314 2.120331 0.000000 4 C 1.389331 2.120382 2.414553 0.000000 5 H 2.128960 2.434930 1.075895 3.379230 0.000000 6 H 2.127484 3.056095 1.074336 2.708623 1.801276 7 H 2.128903 2.434850 3.379176 1.075896 4.249839 8 H 2.127512 3.056104 2.708773 1.074334 3.758635 9 C 2.871949 3.565123 2.672681 2.672977 3.479067 10 H 3.564214 4.413727 3.192168 3.192845 4.039596 11 C 2.673169 3.193382 2.018234 3.146885 2.459084 12 C 2.673471 3.194065 3.146890 2.018249 4.038470 13 H 3.479156 4.040344 2.458679 4.038317 2.638973 14 H 2.775674 2.916967 2.392252 3.449663 2.549175 15 H 3.479399 4.041210 4.037982 2.458730 5.002672 16 H 2.776485 2.918284 3.450454 2.392146 4.168988 6 7 8 9 10 6 H 0.000000 7 H 3.758545 0.000000 8 H 2.560660 1.801281 0.000000 9 C 2.774264 3.479311 2.775028 0.000000 10 H 2.914552 4.040458 2.915820 1.075954 0.000000 11 C 2.391331 4.038134 3.450082 1.389278 2.120355 12 C 3.449334 2.459141 2.391189 1.389297 2.120405 13 H 2.547633 5.002675 4.168553 2.128963 2.435073 14 H 3.107321 4.167627 4.026008 2.127294 3.056022 15 H 4.167220 2.639539 2.547040 2.128902 2.434979 16 H 4.026040 2.548631 3.107052 2.127322 3.056025 11 12 13 14 15 11 C 0.000000 12 C 2.414362 0.000000 13 H 1.075896 3.379107 0.000000 14 H 1.074333 2.708053 1.801371 0.000000 15 H 3.379049 1.075899 4.249825 3.757983 0.000000 16 H 2.708214 1.074331 3.758078 2.559599 1.801376 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 1.409026 -0.000064 -0.277769 2 1 0 1.797409 -0.000351 -1.281183 3 6 0 0.975907 -1.207191 0.256502 4 6 0 0.975971 1.207362 0.255921 5 1 0 1.304655 -2.124990 -0.198601 6 1 0 0.822750 -1.279900 1.317376 7 1 0 1.304573 2.124849 -0.199920 8 1 0 0.823270 1.280760 1.316812 9 6 0 -1.408598 -0.000175 0.278182 10 1 0 -1.795737 -0.000490 1.282075 11 6 0 -0.975986 -1.207170 -0.256703 12 6 0 -0.976243 1.207192 -0.256123 13 1 0 -1.304270 -2.125087 0.198502 14 1 0 -0.823912 -1.279427 -1.317761 15 1 0 -1.304519 2.124738 0.199839 16 1 0 -0.824680 1.280171 -1.317203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852083 4.0451301 2.4744112 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 231.8286567111 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) = -231.619306396 A.U. after 8 cycles Convg = 0.5705D-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 0.000716129 0.000005099 -0.000314806 2 1 0.000214175 0.000003122 0.000096413 3 6 0.000195877 0.000407169 0.000181860 4 6 0.000194695 -0.000414100 0.000188290 5 1 -0.000318728 -0.000158134 -0.000119661 6 1 0.000034358 0.000014482 -0.000040406 7 1 -0.000320918 0.000162339 -0.000111175 8 1 0.000033936 -0.000019253 -0.000038019 9 6 -0.000784122 0.000004765 0.000281718 10 1 -0.000224441 0.000002476 -0.000098264 11 6 -0.000204043 0.000404931 -0.000153365 12 6 -0.000204767 -0.000412978 -0.000158610 13 1 0.000313489 -0.000156300 0.000107130 14 1 0.000017723 -0.000006272 0.000041691 15 1 0.000315267 0.000161168 0.000097832 16 1 0.000021370 0.000001487 0.000039373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784122 RMS 0.000247153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138631 RMS 0.000057826 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 --- -0.02286 0.01505 0.01737 0.01887 0.02044 Eigenvalues --- 0.02392 0.02637 0.03253 0.03704 0.04011 Eigenvalues --- 0.04077 0.04158 0.04207 0.04484 0.04954 Eigenvalues --- 0.04964 0.05181 0.05343 0.05789 0.05984 Eigenvalues --- 0.06116 0.06814 0.06839 0.09635 0.10060 Eigenvalues --- 0.10345 0.10545 0.11535 0.24741 0.24934 Eigenvalues --- 0.24976 0.25987 0.26948 0.27512 0.27779 Eigenvalues --- 0.28210 0.31682 0.32315 0.32449 0.33060 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R11 R17 R20 R23 R12 1 0.31418 -0.31387 0.23647 -0.23625 0.23551 R18 R22 R25 R13 R19 1 -0.23536 0.16368 -0.16335 0.16092 -0.16059 RFO step: Lambda0=6.322964721D-12 Lambda=-2.58653991D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146544 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R2 2.62542 -0.00006 0.00000 0.00022 0.00022 2.62565 R3 2.62546 -0.00006 0.00000 0.00021 0.00021 2.62567 R4 5.05156 0.00013 0.00000 0.00425 0.00425 5.05581 R5 5.05213 0.00013 0.00000 0.00404 0.00405 5.05617 R6 5.24526 0.00003 0.00000 0.00028 0.00028 5.24554 R7 5.24680 0.00003 0.00000 -0.00032 -0.00032 5.24648 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 5.05064 0.00014 0.00000 0.00462 0.00462 5.05526 R11 3.81391 0.00007 0.00000 -0.00064 -0.00064 3.81327 R12 4.64623 -0.00003 0.00000 -0.00571 -0.00572 4.64051 R13 4.52070 -0.00003 0.00000 -0.00399 -0.00400 4.51670 R14 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R15 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R16 5.05120 0.00014 0.00000 0.00444 0.00444 5.05563 R17 3.81394 0.00007 0.00000 -0.00068 -0.00068 3.81326 R18 4.64633 -0.00003 0.00000 -0.00581 -0.00581 4.64052 R19 4.52050 -0.00003 0.00000 -0.00404 -0.00405 4.51645 R20 4.64700 -0.00003 0.00000 -0.00577 -0.00577 4.64122 R21 5.24260 0.00004 0.00000 0.00154 0.00154 5.24414 R22 4.51896 -0.00002 0.00000 -0.00304 -0.00304 4.51592 R23 4.64710 -0.00003 0.00000 -0.00585 -0.00586 4.64125 R24 5.24404 0.00004 0.00000 0.00105 0.00106 5.24510 R25 4.51869 -0.00002 0.00000 -0.00302 -0.00302 4.51567 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R27 2.62535 -0.00006 0.00000 0.00024 0.00024 2.62560 R28 2.62539 -0.00006 0.00000 0.00023 0.00023 2.62562 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02996 R31 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R32 2.03019 -0.00002 0.00000 -0.00024 -0.00023 2.02996 A1 2.06114 0.00006 0.00000 0.00112 0.00112 2.06226 A2 2.06120 0.00006 0.00000 0.00111 0.00111 2.06231 A3 1.90634 0.00005 0.00000 0.00212 0.00212 1.90846 A4 1.90681 0.00005 0.00000 0.00198 0.00198 1.90879 A5 1.51160 0.00006 0.00000 0.00227 0.00228 1.51388 A6 1.51215 0.00006 0.00000 0.00210 0.00210 1.51426 A7 2.10623 -0.00013 0.00000 -0.00297 -0.00297 2.10326 A8 1.68212 -0.00011 0.00000 -0.00303 -0.00304 1.67909 A9 1.86899 -0.00009 0.00000 -0.00291 -0.00291 1.86608 A10 1.68234 -0.00011 0.00000 -0.00311 -0.00311 1.67923 A11 1.86894 -0.00009 0.00000 -0.00290 -0.00291 1.86603 A12 0.93704 -0.00009 0.00000 -0.00153 -0.00153 0.93551 A13 1.03954 -0.00007 0.00000 -0.00125 -0.00125 1.03828 A14 1.03959 -0.00007 0.00000 -0.00127 -0.00128 1.03831 A15 0.95827 -0.00005 0.00000 -0.00102 -0.00103 0.95724 A16 2.07518 -0.00003 0.00000 0.00130 0.00131 2.07648 A17 2.07486 0.00005 0.00000 -0.00022 -0.00022 2.07463 A18 1.45943 0.00011 0.00000 0.00305 0.00305 1.46248 A19 2.21983 0.00008 0.00000 0.00335 0.00335 2.22318 A20 1.98616 0.00001 0.00000 0.00004 0.00003 1.98620 A21 2.29334 -0.00012 0.00000 -0.00397 -0.00398 2.28936 A22 1.52571 -0.00010 0.00000 -0.00465 -0.00465 1.52106 A23 1.49649 -0.00008 0.00000 -0.00255 -0.00254 1.49395 A24 1.43621 -0.00005 0.00000 -0.00101 -0.00101 1.43520 A25 2.14185 -0.00004 0.00000 -0.00082 -0.00082 2.14103 A26 0.85182 -0.00002 0.00000 0.00033 0.00033 0.85215 A27 0.86024 -0.00001 0.00000 -0.00028 -0.00028 0.85996 A28 0.76045 0.00001 0.00000 0.00085 0.00085 0.76129 A29 2.07506 -0.00003 0.00000 0.00134 0.00135 2.07640 A30 2.07488 0.00005 0.00000 -0.00021 -0.00022 2.07466 A31 1.45922 0.00011 0.00000 0.00312 0.00312 1.46234 A32 2.22006 0.00008 0.00000 0.00329 0.00329 2.22335 A33 1.98617 0.00001 0.00000 0.00004 0.00003 1.98620 A34 2.29327 -0.00012 0.00000 -0.00396 -0.00397 2.28930 A35 1.52622 -0.00010 0.00000 -0.00483 -0.00483 1.52139 A36 1.49605 -0.00008 0.00000 -0.00243 -0.00243 1.49362 A37 1.43559 -0.00004 0.00000 -0.00084 -0.00084 1.43475 A38 2.14162 -0.00004 0.00000 -0.00075 -0.00075 2.14086 A39 0.85173 -0.00002 0.00000 0.00037 0.00037 0.85209 A40 0.86020 -0.00001 0.00000 -0.00025 -0.00026 0.85994 A41 0.76045 0.00001 0.00000 0.00086 0.00086 0.76132 A42 0.93731 -0.00009 0.00000 -0.00168 -0.00168 0.93563 A43 1.04019 -0.00008 0.00000 -0.00165 -0.00165 1.03854 A44 1.90546 0.00005 0.00000 0.00218 0.00218 1.90764 A45 1.68273 -0.00012 0.00000 -0.00327 -0.00327 1.67946 A46 1.04024 -0.00008 0.00000 -0.00167 -0.00168 1.03857 A47 1.90592 0.00005 0.00000 0.00204 0.00204 1.90797 A48 1.68251 -0.00012 0.00000 -0.00319 -0.00319 1.67932 A49 0.95923 -0.00007 0.00000 -0.00165 -0.00166 0.95758 A50 1.51052 0.00007 0.00000 0.00242 0.00242 1.51295 A51 1.86987 -0.00011 0.00000 -0.00341 -0.00342 1.86646 A52 1.51107 0.00006 0.00000 0.00225 0.00226 1.51333 A53 1.86992 -0.00011 0.00000 -0.00341 -0.00341 1.86651 A54 2.06123 0.00006 0.00000 0.00093 0.00093 2.06216 A55 2.06129 0.00006 0.00000 0.00093 0.00093 2.06222 A56 2.10604 -0.00014 0.00000 -0.00274 -0.00274 2.10330 A57 0.85166 -0.00002 0.00000 0.00037 0.00037 0.85203 A58 0.86033 -0.00002 0.00000 -0.00035 -0.00036 0.85997 A59 1.45911 0.00012 0.00000 0.00318 0.00318 1.46229 A60 2.29272 -0.00012 0.00000 -0.00387 -0.00388 2.28884 A61 0.76047 0.00001 0.00000 0.00079 0.00079 0.76126 A62 2.21926 0.00009 0.00000 0.00354 0.00355 2.22281 A63 1.52534 -0.00010 0.00000 -0.00462 -0.00462 1.52072 A64 1.43735 -0.00006 0.00000 -0.00160 -0.00160 1.43576 A65 1.49579 -0.00007 0.00000 -0.00237 -0.00237 1.49342 A66 2.14312 -0.00005 0.00000 -0.00150 -0.00151 2.14162 A67 2.07523 -0.00003 0.00000 0.00129 0.00130 2.07653 A68 2.07460 0.00007 0.00000 -0.00001 -0.00002 2.07459 A69 1.98633 0.00000 0.00000 0.00001 0.00000 1.98633 A70 0.85156 -0.00002 0.00000 0.00041 0.00041 0.85197 A71 0.86029 -0.00002 0.00000 -0.00033 -0.00033 0.85996 A72 1.45890 0.00012 0.00000 0.00326 0.00326 1.46216 A73 2.29263 -0.00012 0.00000 -0.00386 -0.00387 2.28876 A74 0.76048 0.00001 0.00000 0.00080 0.00080 0.76128 A75 2.21949 0.00009 0.00000 0.00349 0.00350 2.22298 A76 1.52585 -0.00010 0.00000 -0.00480 -0.00481 1.52104 A77 1.43677 -0.00006 0.00000 -0.00146 -0.00146 1.43531 A78 1.49533 -0.00007 0.00000 -0.00225 -0.00225 1.49308 A79 2.14294 -0.00005 0.00000 -0.00148 -0.00149 2.14145 A80 2.07510 -0.00003 0.00000 0.00135 0.00135 2.07646 A81 2.07462 0.00007 0.00000 -0.00001 -0.00001 2.07461 A82 1.98633 0.00000 0.00000 0.00002 0.00001 1.98635 D1 0.32214 -0.00008 0.00000 -0.00301 -0.00301 0.31914 D2 2.87361 -0.00002 0.00000 -0.00097 -0.00097 2.87264 D3 -2.02172 -0.00001 0.00000 -0.00074 -0.00074 -2.02246 D4 -1.61068 0.00002 0.00000 -0.00016 -0.00016 -1.61083 D5 3.10818 -0.00012 0.00000 -0.00507 -0.00506 3.10311 D6 -0.62354 -0.00006 0.00000 -0.00303 -0.00302 -0.62657 D7 0.76431 -0.00005 0.00000 -0.00280 -0.00279 0.76152 D8 1.17535 -0.00002 0.00000 -0.00222 -0.00221 1.17314 D9 2.34383 -0.00008 0.00000 -0.00218 -0.00217 2.34166 D10 -1.38789 -0.00001 0.00000 -0.00014 -0.00013 -1.38802 D11 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D12 0.41101 0.00003 0.00000 0.00068 0.00068 0.41169 D13 1.98766 -0.00005 0.00000 -0.00175 -0.00175 1.98590 D14 -1.74406 0.00002 0.00000 0.00029 0.00029 -1.74378 D15 -0.35621 0.00003 0.00000 0.00052 0.00051 -0.35569 D16 0.05483 0.00006 0.00000 0.00110 0.00110 0.05593 D17 -0.32180 0.00008 0.00000 0.00291 0.00291 -0.31889 D18 -2.87311 0.00002 0.00000 0.00079 0.00079 -2.87232 D19 2.02179 0.00001 0.00000 0.00071 0.00071 2.02251 D20 1.61189 -0.00002 0.00000 -0.00023 -0.00023 1.61166 D21 -3.10782 0.00012 0.00000 0.00497 0.00496 -3.10286 D22 0.62406 0.00006 0.00000 0.00285 0.00284 0.62690 D23 -0.76423 0.00005 0.00000 0.00277 0.00277 -0.76146 D24 -1.17412 0.00002 0.00000 0.00183 0.00182 -1.17230 D25 -2.34309 0.00008 0.00000 0.00196 0.00196 -2.34114 D26 1.38878 0.00001 0.00000 -0.00016 -0.00016 1.38862 D27 0.00050 0.00000 0.00000 -0.00024 -0.00024 0.00026 D28 -0.40940 -0.00003 0.00000 -0.00118 -0.00119 -0.41058 D29 -1.98665 0.00004 0.00000 0.00145 0.00145 -1.98520 D30 1.74523 -0.00002 0.00000 -0.00067 -0.00067 1.74456 D31 0.35694 -0.00003 0.00000 -0.00075 -0.00075 0.35620 D32 -0.05295 -0.00006 0.00000 -0.00169 -0.00169 -0.05465 D33 1.43535 -0.00002 0.00000 -0.00082 -0.00082 1.43454 D34 2.46276 0.00002 0.00000 0.00030 0.00030 2.46305 D35 -2.14336 -0.00002 0.00000 -0.00003 -0.00003 -2.14339 D36 1.98757 -0.00005 0.00000 -0.00324 -0.00323 1.98433 D37 -2.70543 0.00001 0.00000 -0.00033 -0.00033 -2.70576 D38 -1.67803 0.00005 0.00000 0.00079 0.00079 -1.67725 D39 -0.00096 0.00000 0.00000 0.00046 0.00046 -0.00050 D40 -2.15322 -0.00002 0.00000 -0.00275 -0.00275 -2.15597 D41 -3.09902 -0.00001 0.00000 -0.00011 -0.00011 -3.09913 D42 -2.07162 0.00003 0.00000 0.00101 0.00101 -2.07061 D43 -0.39455 -0.00002 0.00000 0.00068 0.00068 -0.39387 D44 -2.54681 -0.00004 0.00000 -0.00253 -0.00253 -2.54934 D45 2.72557 -0.00002 0.00000 -0.00031 -0.00031 2.72526 D46 -2.53021 0.00002 0.00000 0.00081 0.00080 -2.52941 D47 -0.85314 -0.00002 0.00000 0.00048 0.00048 -0.85266 D48 -3.00540 -0.00005 0.00000 -0.00273 -0.00273 -3.00813 D49 -1.43500 0.00002 0.00000 0.00070 0.00070 -1.43430 D50 -2.46249 -0.00002 0.00000 -0.00040 -0.00040 -2.46288 D51 2.14246 0.00003 0.00000 0.00030 0.00030 2.14275 D52 -1.98890 0.00005 0.00000 0.00366 0.00366 -1.98524 D53 2.70579 -0.00001 0.00000 0.00022 0.00022 2.70602 D54 1.67831 -0.00005 0.00000 -0.00088 -0.00087 1.67743 D55 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D56 2.15189 0.00002 0.00000 0.00318 0.00318 2.15507 D57 3.10028 0.00001 0.00000 -0.00028 -0.00028 3.10001 D58 2.07280 -0.00003 0.00000 -0.00137 -0.00137 2.07142 D59 0.39455 0.00002 0.00000 -0.00068 -0.00068 0.39387 D60 2.54638 0.00004 0.00000 0.00269 0.00268 2.54906 D61 -2.72421 0.00001 0.00000 -0.00011 -0.00011 -2.72432 D62 2.53149 -0.00003 0.00000 -0.00121 -0.00121 2.53028 D63 0.85324 0.00002 0.00000 -0.00051 -0.00052 0.85273 D64 3.00507 0.00005 0.00000 0.00285 0.00285 3.00792 D65 -0.39395 -0.00002 0.00000 0.00030 0.00030 -0.39365 D66 -0.85250 -0.00003 0.00000 0.00004 0.00004 -0.85246 D67 -2.14231 -0.00003 0.00000 -0.00041 -0.00041 -2.14271 D68 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D69 -2.54672 -0.00004 0.00000 -0.00274 -0.00274 -2.54946 D70 -3.00527 -0.00005 0.00000 -0.00300 -0.00300 -3.00827 D71 1.98810 -0.00005 0.00000 -0.00345 -0.00345 1.98466 D72 -2.15271 -0.00002 0.00000 -0.00322 -0.00322 -2.15593 D73 -3.09876 -0.00001 0.00000 -0.00040 -0.00040 -3.09916 D74 2.72588 -0.00002 0.00000 -0.00066 -0.00066 2.72522 D75 1.43607 -0.00002 0.00000 -0.00111 -0.00111 1.43496 D76 -2.70474 0.00001 0.00000 -0.00088 -0.00088 -2.70563 D77 -2.07142 0.00003 0.00000 0.00078 0.00078 -2.07064 D78 -2.52997 0.00002 0.00000 0.00052 0.00052 -2.52945 D79 2.46341 0.00002 0.00000 0.00007 0.00007 2.46348 D80 -1.67741 0.00004 0.00000 0.00030 0.00030 -1.67711 D81 2.02764 0.00005 0.00000 0.00180 0.00180 2.02945 D82 0.39395 0.00002 0.00000 -0.00030 -0.00030 0.39365 D83 0.85260 0.00003 0.00000 -0.00007 -0.00007 0.85253 D84 2.14141 0.00003 0.00000 0.00068 0.00067 2.14208 D85 -0.00096 0.00000 0.00000 0.00046 0.00046 -0.00050 D86 2.54632 0.00004 0.00000 0.00287 0.00287 2.54919 D87 3.00496 0.00005 0.00000 0.00310 0.00310 3.00806 D88 -1.98941 0.00005 0.00000 0.00385 0.00384 -1.98557 D89 2.15141 0.00003 0.00000 0.00364 0.00363 2.15504 D90 3.10003 0.00001 0.00000 0.00000 0.00000 3.10003 D91 -2.72451 0.00002 0.00000 0.00023 0.00023 -2.72428 D92 -1.43570 0.00002 0.00000 0.00098 0.00098 -1.43472 D93 2.70511 -0.00001 0.00000 0.00076 0.00077 2.70588 D94 2.07261 -0.00003 0.00000 -0.00117 -0.00117 2.07144 D95 2.53125 -0.00002 0.00000 -0.00094 -0.00094 2.53032 D96 -2.46312 -0.00002 0.00000 -0.00019 -0.00019 -2.46331 D97 1.67770 -0.00004 0.00000 -0.00041 -0.00041 1.67729 D98 -2.02661 -0.00005 0.00000 -0.00213 -0.00213 -2.02874 D99 0.90361 -0.00003 0.00000 -0.00099 -0.00099 0.90262 D100 -0.90450 0.00003 0.00000 0.00127 0.00127 -0.90324 D101 0.00050 0.00000 0.00000 -0.00024 -0.00024 0.00026 D102 0.41161 0.00003 0.00000 0.00034 0.00034 0.41195 D103 2.34342 -0.00007 0.00000 -0.00231 -0.00230 2.34112 D104 -1.38831 -0.00001 0.00000 0.00004 0.00005 -1.38826 D105 -0.35564 0.00003 0.00000 0.00012 0.00011 -0.35552 D106 0.05547 0.00006 0.00000 0.00069 0.00069 0.05616 D107 1.98729 -0.00004 0.00000 -0.00195 -0.00195 1.98534 D108 -1.74444 0.00002 0.00000 0.00040 0.00040 -1.74404 D109 -2.02042 -0.00001 0.00000 -0.00097 -0.00097 -2.02139 D110 -1.60931 0.00002 0.00000 -0.00039 -0.00039 -1.60970 D111 0.32250 -0.00008 0.00000 -0.00304 -0.00303 0.31947 D112 2.87396 -0.00001 0.00000 -0.00069 -0.00069 2.87327 D113 0.76560 -0.00006 0.00000 -0.00352 -0.00351 0.76209 D114 1.17671 -0.00003 0.00000 -0.00294 -0.00293 1.17378 D115 3.10853 -0.00013 0.00000 -0.00558 -0.00558 3.10295 D116 -0.62320 -0.00006 0.00000 -0.00323 -0.00323 -0.62643 D117 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D118 -0.41000 -0.00003 0.00000 -0.00084 -0.00084 -0.41085 D119 -2.34266 0.00007 0.00000 0.00208 0.00208 -2.34059 D120 1.38925 0.00001 0.00000 -0.00039 -0.00039 1.38886 D121 0.35637 -0.00003 0.00000 -0.00035 -0.00034 0.35603 D122 -0.05360 -0.00006 0.00000 -0.00128 -0.00128 -0.05488 D123 -1.98626 0.00004 0.00000 0.00164 0.00164 -1.98462 D124 1.74565 -0.00002 0.00000 -0.00083 -0.00083 1.74482 D125 2.02049 0.00001 0.00000 0.00094 0.00094 2.02143 D126 1.61052 -0.00002 0.00000 0.00001 0.00000 1.61053 D127 -0.32214 0.00008 0.00000 0.00292 0.00292 -0.31922 D128 -2.87341 0.00001 0.00000 0.00046 0.00046 -2.87295 D129 -0.76552 0.00006 0.00000 0.00349 0.00348 -0.76204 D130 -1.17549 0.00002 0.00000 0.00255 0.00255 -1.17294 D131 -3.10815 0.00013 0.00000 0.00547 0.00546 -3.10269 D132 0.62376 0.00006 0.00000 0.00300 0.00300 0.62676 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008941 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-1.293596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405785 0.000782 -0.307759 2 1 0 1.774823 0.000815 -1.318366 3 6 0 0.981707 -1.205730 0.235388 4 6 0 0.980328 1.206977 0.235039 5 1 0 1.297569 -2.124850 -0.226339 6 1 0 0.849999 -1.277844 1.299065 7 1 0 1.294990 2.126273 -0.227158 8 1 0 0.848830 1.279373 1.298722 9 6 0 -1.405670 -0.000951 0.307820 10 1 0 -1.773680 -0.001411 1.318807 11 6 0 -0.980453 -1.206913 -0.235593 12 6 0 -0.982018 1.205779 -0.235138 13 1 0 -1.294788 -2.126450 0.226340 14 1 0 -0.849159 -1.278752 -1.299327 15 1 0 -1.297389 2.124683 0.227349 16 1 0 -0.851108 1.278308 -1.298870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.389432 2.121070 0.000000 4 C 1.389442 2.121112 2.412707 0.000000 5 H 2.129941 2.436955 1.075984 3.378547 0.000000 6 H 2.127361 3.056341 1.074223 2.706192 1.801276 7 H 2.129903 2.436913 3.378511 1.075985 4.251124 8 H 2.127387 3.056358 2.706302 1.074222 3.757114 9 C 2.878058 3.572117 2.675128 2.675327 3.479048 10 H 3.571375 4.421149 3.196301 3.196766 4.040920 11 C 2.675419 3.197273 2.017895 3.145318 2.456029 12 C 2.675611 3.197733 3.145312 2.017888 4.036048 13 H 3.479004 4.041521 2.455655 4.035835 2.631584 14 H 2.775822 2.919408 2.390137 3.446760 2.544725 15 H 3.479145 4.042096 4.035592 2.455655 4.999817 16 H 2.776318 2.920254 3.447260 2.390005 4.165167 6 7 8 9 10 6 H 0.000000 7 H 3.757045 0.000000 8 H 2.557217 1.801280 0.000000 9 C 2.775080 3.479202 2.775587 0.000000 10 H 2.917767 4.041508 2.918624 1.075884 0.000000 11 C 2.389721 4.035820 3.447030 1.389407 2.120991 12 C 3.446513 2.456041 2.389591 1.389417 2.121033 13 H 2.543813 4.999826 4.164700 2.129948 2.436927 14 H 3.104639 4.164267 4.022067 2.127299 3.056299 15 H 4.163778 2.631921 2.543353 2.129911 2.436886 16 H 4.022058 2.544277 3.104395 2.127321 3.056313 11 12 13 14 15 11 C 0.000000 12 C 2.412692 0.000000 13 H 1.075982 3.378540 0.000000 14 H 1.074210 2.706112 1.801342 0.000000 15 H 3.378505 1.075983 4.251134 3.756996 0.000000 16 H 2.706217 1.074208 3.757059 2.557061 1.801350 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 1.412223 -0.000130 -0.276893 2 1 0 1.803290 -0.000359 -1.279182 3 6 0 0.975580 -1.206355 0.256855 4 6 0 0.975770 1.206352 0.256454 5 1 0 1.300876 -2.125689 -0.197841 6 1 0 0.820579 -1.278359 1.317395 7 1 0 1.301066 2.125434 -0.198755 8 1 0 0.821071 1.278858 1.317003 9 6 0 -1.412031 -0.000031 0.277012 10 1 0 -1.802078 -0.000230 1.279703 11 6 0 -0.975804 -1.206280 -0.256955 12 6 0 -0.975818 1.206412 -0.256556 13 1 0 -1.300767 -2.125603 0.197997 14 1 0 -0.821308 -1.278229 -1.317559 15 1 0 -1.300640 2.125531 0.198910 16 1 0 -0.821613 1.278832 -1.317169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903365 4.0396236 2.4734278 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 231.8162067064 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) = -231.619320322 A.U. after 9 cycles Convg = 0.4806D-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 -0.000163945 0.000000985 -0.000124173 2 1 0.000124982 0.000003209 0.000047095 3 6 0.000195784 0.000082223 0.000149461 4 6 0.000194478 -0.000085760 0.000154926 5 1 -0.000072004 -0.000039445 -0.000030073 6 1 0.000095445 0.000004071 0.000042078 7 1 -0.000072439 0.000042340 -0.000023919 8 1 0.000097877 -0.000008129 0.000043841 9 6 0.000143138 0.000001834 0.000147769 10 1 -0.000150634 0.000003008 -0.000053762 11 6 -0.000171366 0.000080105 -0.000136975 12 6 -0.000169369 -0.000084325 -0.000141355 13 1 0.000055382 -0.000036746 0.000017509 14 1 -0.000079748 -0.000006352 -0.000050328 15 1 0.000054781 0.000039903 0.000010618 16 1 -0.000082362 0.000003080 -0.000052710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195784 RMS 0.000095814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054564 RMS 0.000014997 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 --- -0.02283 0.00888 0.01728 0.01845 0.02013 Eigenvalues --- 0.02073 0.02396 0.03251 0.03705 0.03950 Eigenvalues --- 0.04007 0.04158 0.04195 0.04494 0.04953 Eigenvalues --- 0.04954 0.05174 0.05264 0.05790 0.05984 Eigenvalues --- 0.06113 0.06820 0.06849 0.09642 0.10047 Eigenvalues --- 0.10322 0.10549 0.11422 0.24763 0.24943 Eigenvalues --- 0.24998 0.25913 0.26965 0.27541 0.27747 Eigenvalues --- 0.28219 0.31672 0.32324 0.32434 0.33063 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R11 R17 R20 R23 R12 1 0.31416 -0.31404 0.23625 -0.23612 0.23530 R18 R22 R25 R13 R19 1 -0.23524 0.16356 -0.16332 0.16077 -0.16051 RFO step: Lambda0=3.034491061D-12 Lambda=-2.54514238D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037921 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 2.62565 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R3 2.62567 -0.00002 0.00000 -0.00021 -0.00021 2.62546 R4 5.05581 0.00001 0.00000 0.00250 0.00250 5.05831 R5 5.05617 0.00001 0.00000 0.00245 0.00245 5.05862 R6 5.24554 0.00002 0.00000 0.00181 0.00181 5.24735 R7 5.24648 0.00002 0.00000 0.00165 0.00165 5.24813 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 5.05526 0.00001 0.00000 0.00262 0.00262 5.05788 R11 3.81327 0.00004 0.00000 0.00390 0.00390 3.81717 R12 4.64051 0.00001 0.00000 0.00217 0.00217 4.64269 R13 4.51670 0.00005 0.00000 0.00299 0.00299 4.51969 R14 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R15 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R16 5.05563 0.00001 0.00000 0.00256 0.00256 5.05819 R17 3.81326 0.00004 0.00000 0.00389 0.00389 3.81715 R18 4.64052 0.00001 0.00000 0.00216 0.00216 4.64267 R19 4.51645 0.00005 0.00000 0.00299 0.00299 4.51945 R20 4.64122 0.00001 0.00000 0.00207 0.00207 4.64329 R21 5.24414 0.00002 0.00000 0.00212 0.00212 5.24626 R22 4.51592 0.00005 0.00000 0.00317 0.00317 4.51908 R23 4.64125 0.00001 0.00000 0.00204 0.00204 4.64329 R24 5.24510 0.00002 0.00000 0.00195 0.00195 5.24705 R25 4.51567 0.00005 0.00000 0.00318 0.00318 4.51885 R26 2.03313 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62560 -0.00002 0.00000 -0.00019 -0.00019 2.62541 R28 2.62562 -0.00002 0.00000 -0.00019 -0.00019 2.62542 R29 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R30 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 R31 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R32 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A1 2.06226 0.00001 0.00000 0.00024 0.00024 2.06250 A2 2.06231 0.00001 0.00000 0.00023 0.00023 2.06254 A3 1.90846 0.00001 0.00000 0.00036 0.00036 1.90882 A4 1.90879 0.00001 0.00000 0.00031 0.00031 1.90910 A5 1.51388 0.00001 0.00000 0.00051 0.00051 1.51439 A6 1.51426 0.00001 0.00000 0.00045 0.00045 1.51471 A7 2.10326 -0.00001 0.00000 -0.00003 -0.00003 2.10322 A8 1.67909 0.00000 0.00000 0.00006 0.00006 1.67914 A9 1.86608 0.00000 0.00000 0.00008 0.00008 1.86616 A10 1.67923 0.00000 0.00000 0.00003 0.00003 1.67927 A11 1.86603 0.00000 0.00000 0.00008 0.00008 1.86612 A12 0.93551 -0.00001 0.00000 -0.00057 -0.00057 0.93494 A13 1.03828 -0.00001 0.00000 -0.00058 -0.00058 1.03771 A14 1.03831 -0.00001 0.00000 -0.00058 -0.00058 1.03773 A15 0.95724 -0.00002 0.00000 -0.00052 -0.00052 0.95672 A16 2.07648 0.00000 0.00000 0.00044 0.00044 2.07692 A17 2.07463 0.00000 0.00000 0.00016 0.00016 2.07480 A18 1.46248 0.00000 0.00000 -0.00005 -0.00005 1.46243 A19 2.22318 0.00000 0.00000 -0.00051 -0.00051 2.22267 A20 1.98620 0.00000 0.00000 0.00021 0.00021 1.98641 A21 2.28936 -0.00003 0.00000 -0.00119 -0.00119 2.28817 A22 1.52106 -0.00002 0.00000 -0.00085 -0.00085 1.52021 A23 1.49395 -0.00002 0.00000 -0.00056 -0.00056 1.49339 A24 1.43520 0.00001 0.00000 -0.00001 -0.00001 1.43519 A25 2.14103 0.00001 0.00000 -0.00049 -0.00049 2.14055 A26 0.85215 0.00000 0.00000 -0.00039 -0.00039 0.85176 A27 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A28 0.76129 0.00000 0.00000 -0.00039 -0.00038 0.76091 A29 2.07640 0.00001 0.00000 0.00045 0.00045 2.07685 A30 2.07466 0.00000 0.00000 0.00016 0.00016 2.07482 A31 1.46234 0.00000 0.00000 -0.00003 -0.00003 1.46231 A32 2.22335 0.00000 0.00000 -0.00053 -0.00053 2.22282 A33 1.98620 0.00001 0.00000 0.00021 0.00021 1.98642 A34 2.28930 -0.00003 0.00000 -0.00119 -0.00119 2.28811 A35 1.52139 -0.00002 0.00000 -0.00091 -0.00091 1.52048 A36 1.49362 -0.00001 0.00000 -0.00051 -0.00051 1.49311 A37 1.43475 0.00002 0.00000 0.00005 0.00005 1.43480 A38 2.14086 0.00001 0.00000 -0.00046 -0.00046 2.14040 A39 0.85209 0.00000 0.00000 -0.00038 -0.00038 0.85172 A40 0.85994 -0.00001 0.00000 -0.00051 -0.00051 0.85943 A41 0.76132 0.00000 0.00000 -0.00038 -0.00038 0.76093 A42 0.93563 -0.00001 0.00000 -0.00061 -0.00061 0.93502 A43 1.03854 -0.00002 0.00000 -0.00066 -0.00066 1.03788 A44 1.90764 0.00002 0.00000 0.00043 0.00043 1.90807 A45 1.67946 -0.00001 0.00000 -0.00001 -0.00001 1.67945 A46 1.03857 -0.00002 0.00000 -0.00066 -0.00066 1.03790 A47 1.90797 0.00001 0.00000 0.00039 0.00039 1.90835 A48 1.67932 -0.00001 0.00000 0.00001 0.00001 1.67933 A49 0.95758 -0.00002 0.00000 -0.00063 -0.00063 0.95694 A50 1.51295 0.00002 0.00000 0.00061 0.00061 1.51356 A51 1.86646 -0.00001 0.00000 -0.00003 -0.00003 1.86643 A52 1.51333 0.00002 0.00000 0.00055 0.00055 1.51388 A53 1.86651 -0.00001 0.00000 -0.00003 -0.00003 1.86648 A54 2.06216 0.00001 0.00000 0.00021 0.00021 2.06238 A55 2.06222 0.00001 0.00000 0.00021 0.00021 2.06243 A56 2.10330 -0.00001 0.00000 0.00000 0.00000 2.10329 A57 0.85203 0.00000 0.00000 -0.00036 -0.00036 0.85167 A58 0.85997 -0.00001 0.00000 -0.00053 -0.00052 0.85945 A59 1.46229 0.00000 0.00000 -0.00001 -0.00001 1.46228 A60 2.28884 -0.00002 0.00000 -0.00111 -0.00111 2.28773 A61 0.76126 0.00000 0.00000 -0.00039 -0.00039 0.76087 A62 2.22281 0.00000 0.00000 -0.00044 -0.00044 2.22237 A63 1.52072 -0.00002 0.00000 -0.00080 -0.00080 1.51992 A64 1.43576 0.00001 0.00000 -0.00012 -0.00012 1.43564 A65 1.49342 -0.00001 0.00000 -0.00048 -0.00048 1.49294 A66 2.14162 0.00000 0.00000 -0.00062 -0.00062 2.14100 A67 2.07653 0.00000 0.00000 0.00041 0.00041 2.07695 A68 2.07459 0.00000 0.00000 0.00017 0.00017 2.07476 A69 1.98633 0.00000 0.00000 0.00022 0.00022 1.98655 A70 0.85197 0.00000 0.00000 -0.00035 -0.00035 0.85162 A71 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A72 1.46216 0.00001 0.00000 0.00001 0.00001 1.46216 A73 2.28876 -0.00002 0.00000 -0.00110 -0.00110 2.28767 A74 0.76128 0.00000 0.00000 -0.00039 -0.00039 0.76089 A75 2.22298 0.00000 0.00000 -0.00046 -0.00046 2.22252 A76 1.52104 -0.00002 0.00000 -0.00085 -0.00085 1.52019 A77 1.43531 0.00001 0.00000 -0.00006 -0.00006 1.43525 A78 1.49308 -0.00001 0.00000 -0.00043 -0.00043 1.49265 A79 2.14145 0.00000 0.00000 -0.00060 -0.00060 2.14085 A80 2.07646 0.00000 0.00000 0.00043 0.00043 2.07688 A81 2.07461 0.00000 0.00000 0.00017 0.00017 2.07478 A82 1.98635 0.00000 0.00000 0.00021 0.00021 1.98656 D1 0.31914 -0.00004 0.00000 -0.00179 -0.00179 0.31735 D2 2.87264 -0.00002 0.00000 -0.00024 -0.00024 2.87240 D3 -2.02246 -0.00001 0.00000 -0.00049 -0.00049 -2.02295 D4 -1.61083 -0.00001 0.00000 -0.00049 -0.00049 -1.61132 D5 3.10311 -0.00001 0.00000 -0.00039 -0.00039 3.10273 D6 -0.62657 0.00001 0.00000 0.00117 0.00117 -0.62540 D7 0.76152 0.00002 0.00000 0.00092 0.00092 0.76243 D8 1.17314 0.00002 0.00000 0.00092 0.00092 1.17406 D9 2.34166 -0.00003 0.00000 -0.00129 -0.00129 2.34037 D10 -1.38802 -0.00001 0.00000 0.00026 0.00026 -1.38776 D11 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D12 0.41169 0.00001 0.00000 0.00001 0.00001 0.41170 D13 1.98590 -0.00003 0.00000 -0.00112 -0.00112 1.98478 D14 -1.74378 -0.00001 0.00000 0.00043 0.00043 -1.74334 D15 -0.35569 0.00000 0.00000 0.00019 0.00019 -0.35551 D16 0.05593 0.00001 0.00000 0.00019 0.00019 0.05612 D17 -0.31889 0.00004 0.00000 0.00176 0.00176 -0.31714 D18 -2.87232 0.00003 0.00000 0.00018 0.00018 -2.87213 D19 2.02251 0.00001 0.00000 0.00048 0.00048 2.02298 D20 1.61166 0.00001 0.00000 0.00036 0.00036 1.61202 D21 -3.10286 0.00001 0.00000 0.00035 0.00035 -3.10251 D22 0.62690 -0.00001 0.00000 -0.00122 -0.00122 0.62568 D23 -0.76146 -0.00002 0.00000 -0.00093 -0.00093 -0.76239 D24 -1.17230 -0.00002 0.00000 -0.00105 -0.00105 -1.17335 D25 -2.34114 0.00003 0.00000 0.00122 0.00122 -2.33992 D26 1.38862 0.00001 0.00000 -0.00035 -0.00035 1.38827 D27 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00020 D28 -0.41058 -0.00001 0.00000 -0.00018 -0.00018 -0.41076 D29 -1.98520 0.00003 0.00000 0.00102 0.00102 -1.98418 D30 1.74456 0.00001 0.00000 -0.00055 -0.00055 1.74400 D31 0.35620 0.00000 0.00000 -0.00026 -0.00026 0.35594 D32 -0.05465 -0.00001 0.00000 -0.00038 -0.00038 -0.05503 D33 1.43454 0.00000 0.00000 0.00002 0.00002 1.43455 D34 2.46305 0.00000 0.00000 -0.00010 -0.00010 2.46296 D35 -2.14339 -0.00001 0.00000 -0.00029 -0.00029 -2.14367 D36 1.98433 -0.00001 0.00000 -0.00036 -0.00036 1.98398 D37 -2.70576 0.00001 0.00000 0.00042 0.00042 -2.70534 D38 -1.67725 0.00001 0.00000 0.00031 0.00031 -1.67694 D39 -0.00050 0.00000 0.00000 0.00011 0.00011 -0.00039 D40 -2.15597 0.00000 0.00000 0.00005 0.00005 -2.15592 D41 -3.09913 0.00000 0.00000 0.00004 0.00004 -3.09910 D42 -2.07061 0.00000 0.00000 -0.00008 -0.00008 -2.07069 D43 -0.39387 -0.00001 0.00000 -0.00027 -0.00027 -0.39414 D44 -2.54934 -0.00001 0.00000 -0.00034 -0.00034 -2.54967 D45 2.72526 0.00000 0.00000 0.00004 0.00004 2.72530 D46 -2.52941 0.00000 0.00000 -0.00008 -0.00008 -2.52949 D47 -0.85266 -0.00001 0.00000 -0.00027 -0.00027 -0.85293 D48 -3.00813 -0.00001 0.00000 -0.00034 -0.00034 -3.00847 D49 -1.43430 0.00001 0.00000 -0.00005 -0.00005 -1.43435 D50 -2.46288 0.00000 0.00000 0.00007 0.00007 -2.46282 D51 2.14275 0.00001 0.00000 0.00038 0.00038 2.14313 D52 -1.98524 0.00001 0.00000 0.00049 0.00049 -1.98475 D53 2.70602 -0.00001 0.00000 -0.00046 -0.00046 2.70556 D54 1.67743 -0.00001 0.00000 -0.00034 -0.00034 1.67710 D55 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D56 2.15507 0.00000 0.00000 0.00009 0.00009 2.15516 D57 3.10001 0.00000 0.00000 -0.00016 -0.00016 3.09984 D58 2.07142 0.00000 0.00000 -0.00004 -0.00004 2.07138 D59 0.39387 0.00001 0.00000 0.00027 0.00027 0.39414 D60 2.54906 0.00001 0.00000 0.00038 0.00038 2.54945 D61 -2.72432 0.00000 0.00000 -0.00017 -0.00017 -2.72450 D62 2.53028 0.00000 0.00000 -0.00005 -0.00005 2.53023 D63 0.85273 0.00001 0.00000 0.00026 0.00026 0.85299 D64 3.00792 0.00001 0.00000 0.00038 0.00038 3.00830 D65 -0.39365 -0.00001 0.00000 -0.00035 -0.00035 -0.39400 D66 -0.85246 -0.00001 0.00000 -0.00036 -0.00036 -0.85281 D67 -2.14271 -0.00001 0.00000 -0.00041 -0.00041 -2.14312 D68 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D69 -2.54946 -0.00001 0.00000 -0.00038 -0.00038 -2.54984 D70 -3.00827 -0.00001 0.00000 -0.00039 -0.00039 -3.00866 D71 1.98466 -0.00001 0.00000 -0.00044 -0.00044 1.98422 D72 -2.15593 0.00000 0.00000 -0.00005 -0.00005 -2.15598 D73 -3.09916 0.00000 0.00000 -0.00001 -0.00001 -3.09916 D74 2.72522 0.00000 0.00000 -0.00002 -0.00002 2.72520 D75 1.43496 -0.00001 0.00000 -0.00007 -0.00007 1.43490 D76 -2.70563 0.00001 0.00000 0.00032 0.00032 -2.70531 D77 -2.07064 0.00000 0.00000 -0.00011 -0.00011 -2.07074 D78 -2.52945 0.00000 0.00000 -0.00011 -0.00011 -2.52956 D79 2.46348 0.00000 0.00000 -0.00016 -0.00016 2.46332 D80 -1.67711 0.00001 0.00000 0.00022 0.00022 -1.67689 D81 2.02945 0.00001 0.00000 0.00006 0.00006 2.02951 D82 0.39365 0.00001 0.00000 0.00035 0.00035 0.39400 D83 0.85253 0.00001 0.00000 0.00035 0.00035 0.85287 D84 2.14208 0.00002 0.00000 0.00049 0.00049 2.14258 D85 -0.00050 0.00000 0.00000 0.00011 0.00011 -0.00039 D86 2.54919 0.00001 0.00000 0.00042 0.00042 2.54961 D87 3.00806 0.00001 0.00000 0.00042 0.00042 3.00848 D88 -1.98557 0.00001 0.00000 0.00057 0.00057 -1.98500 D89 2.15504 0.00000 0.00000 0.00019 0.00019 2.15522 D90 3.10003 0.00000 0.00000 -0.00012 -0.00012 3.09991 D91 -2.72428 0.00000 0.00000 -0.00012 -0.00012 -2.72440 D92 -1.43472 0.00001 0.00000 0.00002 0.00002 -1.43470 D93 2.70588 -0.00001 0.00000 -0.00036 -0.00036 2.70552 D94 2.07144 0.00000 0.00000 -0.00001 -0.00002 2.07143 D95 2.53032 0.00000 0.00000 -0.00002 -0.00002 2.53030 D96 -2.46331 0.00000 0.00000 0.00013 0.00013 -2.46318 D97 1.67729 -0.00001 0.00000 -0.00025 -0.00025 1.67704 D98 -2.02874 -0.00001 0.00000 -0.00017 -0.00017 -2.02891 D99 0.90262 -0.00001 0.00000 0.00027 0.00027 0.90288 D100 -0.90324 0.00001 0.00000 -0.00018 -0.00017 -0.90341 D101 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00020 D102 0.41195 0.00001 0.00000 -0.00006 -0.00006 0.41189 D103 2.34112 -0.00002 0.00000 -0.00125 -0.00125 2.33987 D104 -1.38826 -0.00001 0.00000 0.00029 0.00029 -1.38797 D105 -0.35552 0.00000 0.00000 0.00011 0.00011 -0.35541 D106 0.05616 0.00001 0.00000 0.00011 0.00011 0.05627 D107 1.98534 -0.00002 0.00000 -0.00108 -0.00108 1.98426 D108 -1.74404 -0.00001 0.00000 0.00046 0.00046 -1.74359 D109 -2.02139 -0.00002 0.00000 -0.00061 -0.00061 -2.02200 D110 -1.60970 -0.00001 0.00000 -0.00061 -0.00061 -1.61031 D111 0.31947 -0.00004 0.00000 -0.00180 -0.00180 0.31767 D112 2.87327 -0.00003 0.00000 -0.00026 -0.00026 2.87301 D113 0.76209 0.00001 0.00000 0.00075 0.00075 0.76284 D114 1.17378 0.00002 0.00000 0.00075 0.00075 1.17453 D115 3.10295 -0.00001 0.00000 -0.00044 -0.00044 3.10251 D116 -0.62643 0.00000 0.00000 0.00110 0.00110 -0.62533 D117 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D118 -0.41085 -0.00001 0.00000 -0.00011 -0.00011 -0.41095 D119 -2.34059 0.00002 0.00000 0.00117 0.00117 -2.33942 D120 1.38886 0.00001 0.00000 -0.00038 -0.00039 1.38847 D121 0.35603 0.00000 0.00000 -0.00018 -0.00018 0.35584 D122 -0.05488 -0.00001 0.00000 -0.00030 -0.00030 -0.05518 D123 -1.98462 0.00002 0.00000 0.00097 0.00097 -1.98365 D124 1.74482 0.00001 0.00000 -0.00058 -0.00058 1.74424 D125 2.02143 0.00002 0.00000 0.00060 0.00060 2.02204 D126 1.61053 0.00001 0.00000 0.00048 0.00048 1.61101 D127 -0.31922 0.00004 0.00000 0.00176 0.00176 -0.31746 D128 -2.87295 0.00003 0.00000 0.00020 0.00020 -2.87275 D129 -0.76204 -0.00001 0.00000 -0.00076 -0.00076 -0.76279 D130 -1.17294 -0.00002 0.00000 -0.00088 -0.00088 -1.17382 D131 -3.10269 0.00001 0.00000 0.00040 0.00040 -3.10229 D132 0.62676 0.00000 0.00000 -0.00116 -0.00116 0.62561 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002034 0.001800 NO RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.272650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406303 0.000795 -0.307879 2 1 0 1.775721 0.000860 -1.318341 3 6 0 0.982735 -1.205627 0.235586 4 6 0 0.981338 1.206867 0.235296 5 1 0 1.297653 -2.124986 -0.226323 6 1 0 0.850873 -1.277601 1.299260 7 1 0 1.295062 2.126436 -0.227008 8 1 0 0.849634 1.279050 1.298972 9 6 0 -1.406245 -0.000937 0.307879 10 1 0 -1.774756 -0.001369 1.318681 11 6 0 -0.981460 -1.206827 -0.235772 12 6 0 -0.983008 1.205686 -0.235375 13 1 0 -1.294908 -2.126576 0.226350 14 1 0 -0.849899 -1.278571 -1.299485 15 1 0 -1.297502 2.124840 0.227223 16 1 0 -0.851777 1.278048 -1.299085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389324 2.121115 0.000000 4 C 1.389332 2.121152 2.412495 0.000000 5 H 2.130118 2.437268 1.075989 3.378519 0.000000 6 H 2.127368 3.056409 1.074229 2.705850 1.801409 7 H 2.130085 2.437235 3.378489 1.075990 4.251423 8 H 2.127389 3.056425 2.705943 1.074227 3.756954 9 C 2.879165 3.573445 2.676516 2.676680 3.479658 10 H 3.572792 4.422644 3.197983 3.198377 4.041842 11 C 2.676745 3.198830 2.019961 3.146490 2.457124 12 C 2.676906 3.199220 3.146488 2.019947 4.036691 13 H 3.479605 4.042378 2.456805 4.036486 2.631784 14 H 2.776780 2.920818 2.391718 3.447664 2.545599 15 H 3.479722 4.042865 4.036281 2.456797 5.000155 16 H 2.777191 2.921528 3.448085 2.391590 4.165513 6 7 8 9 10 6 H 0.000000 7 H 3.756896 0.000000 8 H 2.556651 1.801413 0.000000 9 C 2.776201 3.479782 2.776621 0.000000 10 H 2.919431 4.042338 2.920151 1.075882 0.000000 11 C 2.391396 4.036492 3.447887 1.389306 2.121031 12 C 3.447454 2.457123 2.391271 1.389314 2.121070 13 H 2.544852 5.000159 4.165076 2.130114 2.437201 14 H 3.105817 4.164749 4.022663 2.127321 3.056371 15 H 4.164299 2.632057 2.544446 2.130083 2.437173 16 H 4.022655 2.545197 3.105592 2.127338 3.056386 11 12 13 14 15 11 C 0.000000 12 C 2.412514 0.000000 13 H 1.075985 3.378527 0.000000 14 H 1.074217 2.705843 1.801477 0.000000 15 H 3.378498 1.075986 4.251416 3.756912 0.000000 16 H 2.705929 1.074214 3.756963 2.556619 1.801483 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 1.412681 -0.000093 -0.277326 2 1 0 1.803892 -0.000284 -1.279552 3 6 0 0.976686 -1.206237 0.256851 4 6 0 0.976813 1.206258 0.256509 5 1 0 1.300953 -2.125804 -0.198122 6 1 0 0.821778 -1.278104 1.317421 7 1 0 1.301053 2.125619 -0.198902 8 1 0 0.822153 1.278547 1.317084 9 6 0 -1.412542 -0.000043 0.277387 10 1 0 -1.802853 -0.000220 1.279973 11 6 0 -0.976842 -1.206212 -0.256927 12 6 0 -0.976881 1.206302 -0.256586 13 1 0 -1.300802 -2.125753 0.198307 14 1 0 -0.822325 -1.278063 -1.317542 15 1 0 -1.300740 2.125663 0.199085 16 1 0 -0.822603 1.278556 -1.317205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904728 4.0346842 2.4718114 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 231.7673155828 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) = -231.619321979 A.U. after 8 cycles Convg = 0.2247D-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 -0.000175098 0.000000016 -0.000075895 2 1 0.000075788 0.000002892 0.000033332 3 6 0.000046036 0.000028632 0.000070869 4 6 0.000044253 -0.000030905 0.000075249 5 1 -0.000032800 -0.000011153 -0.000015192 6 1 0.000055727 0.000007707 0.000019780 7 1 -0.000032763 0.000013557 -0.000009581 8 1 0.000058756 -0.000011087 0.000022091 9 6 0.000166600 0.000000420 0.000108790 10 1 -0.000100926 0.000002962 -0.000042449 11 6 -0.000024674 0.000033515 -0.000062177 12 6 -0.000021991 -0.000036256 -0.000066171 13 1 0.000017922 -0.000010971 0.000002505 14 1 -0.000045344 -0.000002870 -0.000027538 15 1 0.000017175 0.000013404 -0.000003399 16 1 -0.000048662 0.000000137 -0.000030213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175098 RMS 0.000054125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026974 RMS 0.000007949 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 0.00800 0.01689 0.01777 0.01978 Eigenvalues --- 0.02049 0.02399 0.03255 0.03707 0.03899 Eigenvalues --- 0.04006 0.04159 0.04193 0.04468 0.04952 Eigenvalues --- 0.04953 0.05172 0.05280 0.05787 0.05982 Eigenvalues --- 0.06114 0.06818 0.06846 0.09642 0.10042 Eigenvalues --- 0.10317 0.10548 0.11425 0.24769 0.24948 Eigenvalues --- 0.25005 0.25913 0.26976 0.27553 0.27749 Eigenvalues --- 0.28228 0.31678 0.32330 0.32439 0.33068 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R11 R17 R20 R23 R18 1 0.31407 -0.31407 0.23619 -0.23618 -0.23529 R12 R22 R25 R13 R19 1 0.23524 0.16352 -0.16334 0.16072 -0.16052 RFO step: Lambda0=9.343567586D-14 Lambda=-5.71254232D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017705 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 2.03308 R2 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R3 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R4 5.05831 -0.00002 0.00000 0.00059 0.00059 5.05890 R5 5.05862 -0.00002 0.00000 0.00054 0.00054 5.05916 R6 5.24735 0.00000 0.00000 0.00067 0.00067 5.24803 R7 5.24813 0.00000 0.00000 0.00055 0.00055 5.24868 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05788 -0.00001 0.00000 0.00069 0.00069 5.05857 R11 3.81717 0.00001 0.00000 0.00143 0.00143 3.81861 R12 4.64269 0.00000 0.00000 0.00072 0.00072 4.64341 R13 4.51969 0.00002 0.00000 0.00151 0.00151 4.52121 R14 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R15 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03001 R16 5.05819 -0.00001 0.00000 0.00063 0.00063 5.05882 R17 3.81715 0.00001 0.00000 0.00143 0.00143 3.81858 R18 4.64267 0.00000 0.00000 0.00071 0.00071 4.64338 R19 4.51945 0.00003 0.00000 0.00155 0.00155 4.52100 R20 4.64329 0.00000 0.00000 0.00060 0.00060 4.64389 R21 5.24626 0.00000 0.00000 0.00086 0.00086 5.24712 R22 4.51908 0.00003 0.00000 0.00161 0.00161 4.52070 R23 4.64329 0.00000 0.00000 0.00059 0.00059 4.64388 R24 5.24705 0.00000 0.00000 0.00073 0.00073 5.24779 R25 4.51885 0.00003 0.00000 0.00165 0.00165 4.52050 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62541 -0.00001 0.00000 -0.00011 -0.00011 2.62530 R28 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R30 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R32 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 A1 2.06250 0.00000 0.00000 0.00018 0.00018 2.06268 A2 2.06254 0.00000 0.00000 0.00017 0.00017 2.06271 A3 1.90882 0.00001 0.00000 0.00028 0.00028 1.90910 A4 1.90910 0.00001 0.00000 0.00024 0.00024 1.90934 A5 1.51439 0.00001 0.00000 0.00033 0.00033 1.51472 A6 1.51471 0.00000 0.00000 0.00028 0.00028 1.51499 A7 2.10322 0.00000 0.00000 -0.00003 -0.00003 2.10319 A8 1.67914 0.00000 0.00000 0.00014 0.00014 1.67928 A9 1.86616 0.00000 0.00000 0.00014 0.00014 1.86630 A10 1.67927 0.00000 0.00000 0.00012 0.00012 1.67938 A11 1.86612 0.00000 0.00000 0.00014 0.00014 1.86626 A12 0.93494 0.00000 0.00000 -0.00017 -0.00017 0.93477 A13 1.03771 0.00000 0.00000 -0.00021 -0.00021 1.03750 A14 1.03773 0.00000 0.00000 -0.00021 -0.00021 1.03751 A15 0.95672 -0.00001 0.00000 -0.00024 -0.00024 0.95647 A16 2.07692 0.00000 0.00000 0.00014 0.00014 2.07706 A17 2.07480 -0.00001 0.00000 0.00005 0.00005 2.07485 A18 1.46243 0.00000 0.00000 -0.00013 -0.00013 1.46230 A19 2.22267 0.00000 0.00000 -0.00033 -0.00033 2.22234 A20 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A21 2.28817 -0.00001 0.00000 -0.00050 -0.00050 2.28767 A22 1.52021 -0.00001 0.00000 -0.00038 -0.00038 1.51983 A23 1.49339 -0.00001 0.00000 -0.00029 -0.00029 1.49311 A24 1.43519 0.00001 0.00000 0.00023 0.00023 1.43542 A25 2.14055 0.00001 0.00000 0.00003 0.00003 2.14058 A26 0.85176 0.00000 0.00000 -0.00012 -0.00012 0.85164 A27 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A28 0.76091 0.00000 0.00000 -0.00016 -0.00016 0.76075 A29 2.07685 0.00000 0.00000 0.00015 0.00015 2.07700 A30 2.07482 -0.00001 0.00000 0.00005 0.00005 2.07487 A31 1.46231 0.00000 0.00000 -0.00011 -0.00011 1.46220 A32 2.22282 0.00000 0.00000 -0.00035 -0.00035 2.22247 A33 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 A34 2.28811 -0.00001 0.00000 -0.00049 -0.00049 2.28762 A35 1.52048 -0.00001 0.00000 -0.00043 -0.00043 1.52005 A36 1.49311 0.00000 0.00000 -0.00024 -0.00024 1.49286 A37 1.43480 0.00002 0.00000 0.00029 0.00029 1.43509 A38 2.14040 0.00001 0.00000 0.00006 0.00006 2.14046 A39 0.85172 0.00000 0.00000 -0.00011 -0.00011 0.85161 A40 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85924 A41 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76077 A42 0.93502 0.00000 0.00000 -0.00019 -0.00019 0.93483 A43 1.03788 -0.00001 0.00000 -0.00025 -0.00025 1.03763 A44 1.90807 0.00001 0.00000 0.00039 0.00039 1.90846 A45 1.67945 0.00000 0.00000 0.00008 0.00008 1.67952 A46 1.03790 -0.00001 0.00000 -0.00026 -0.00026 1.03765 A47 1.90835 0.00001 0.00000 0.00034 0.00034 1.90869 A48 1.67933 0.00000 0.00000 0.00010 0.00010 1.67942 A49 0.95694 -0.00001 0.00000 -0.00030 -0.00030 0.95664 A50 1.51356 0.00001 0.00000 0.00045 0.00045 1.51401 A51 1.86643 0.00000 0.00000 0.00007 0.00007 1.86650 A52 1.51388 0.00001 0.00000 0.00040 0.00040 1.51428 A53 1.86648 0.00000 0.00000 0.00006 0.00006 1.86654 A54 2.06238 0.00001 0.00000 0.00020 0.00020 2.06257 A55 2.06243 0.00000 0.00000 0.00018 0.00018 2.06261 A56 2.10329 0.00000 0.00000 -0.00005 -0.00005 2.10324 A57 0.85167 0.00000 0.00000 -0.00010 -0.00010 0.85157 A58 0.85945 0.00000 0.00000 -0.00019 -0.00019 0.85926 A59 1.46228 0.00000 0.00000 -0.00010 -0.00010 1.46218 A60 2.28773 0.00000 0.00000 -0.00041 -0.00041 2.28732 A61 0.76087 0.00000 0.00000 -0.00015 -0.00015 0.76072 A62 2.22237 0.00000 0.00000 -0.00026 -0.00026 2.22211 A63 1.51992 -0.00001 0.00000 -0.00033 -0.00033 1.51959 A64 1.43564 0.00001 0.00000 0.00014 0.00014 1.43578 A65 1.49294 0.00000 0.00000 -0.00019 -0.00019 1.49275 A66 2.14100 0.00001 0.00000 -0.00005 -0.00005 2.14095 A67 2.07695 0.00000 0.00000 0.00012 0.00012 2.07707 A68 2.07476 0.00000 0.00000 0.00008 0.00008 2.07484 A69 1.98655 0.00000 0.00000 0.00007 0.00007 1.98662 A70 0.85162 0.00000 0.00000 -0.00009 -0.00009 0.85153 A71 0.85944 -0.00001 0.00000 -0.00019 -0.00019 0.85925 A72 1.46216 0.00000 0.00000 -0.00008 -0.00008 1.46208 A73 2.28767 0.00000 0.00000 -0.00040 -0.00040 2.28726 A74 0.76089 0.00000 0.00000 -0.00015 -0.00015 0.76074 A75 2.22252 0.00000 0.00000 -0.00029 -0.00029 2.22224 A76 1.52019 -0.00001 0.00000 -0.00037 -0.00037 1.51982 A77 1.43525 0.00001 0.00000 0.00021 0.00021 1.43546 A78 1.49265 0.00000 0.00000 -0.00015 -0.00015 1.49250 A79 2.14085 0.00001 0.00000 -0.00002 -0.00002 2.14083 A80 2.07688 0.00000 0.00000 0.00013 0.00013 2.07701 A81 2.07478 0.00000 0.00000 0.00008 0.00008 2.07486 A82 1.98656 0.00000 0.00000 0.00007 0.00007 1.98663 D1 0.31735 -0.00002 0.00000 -0.00109 -0.00109 0.31626 D2 2.87240 -0.00002 0.00000 -0.00049 -0.00049 2.87191 D3 -2.02295 -0.00001 0.00000 -0.00045 -0.00045 -2.02340 D4 -1.61132 -0.00001 0.00000 -0.00036 -0.00036 -1.61167 D5 3.10273 0.00000 0.00000 -0.00007 -0.00007 3.10265 D6 -0.62540 0.00000 0.00000 0.00052 0.00052 -0.62488 D7 0.76243 0.00001 0.00000 0.00056 0.00056 0.76300 D8 1.17406 0.00001 0.00000 0.00066 0.00066 1.17472 D9 2.34037 -0.00001 0.00000 -0.00065 -0.00065 2.33972 D10 -1.38776 -0.00001 0.00000 -0.00005 -0.00005 -1.38782 D11 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D12 0.41170 0.00000 0.00000 0.00008 0.00008 0.41178 D13 1.98478 -0.00001 0.00000 -0.00061 -0.00061 1.98417 D14 -1.74334 -0.00001 0.00000 -0.00002 -0.00002 -1.74337 D15 -0.35551 0.00000 0.00000 0.00002 0.00002 -0.35549 D16 0.05612 0.00000 0.00000 0.00012 0.00012 0.05624 D17 -0.31714 0.00002 0.00000 0.00106 0.00106 -0.31608 D18 -2.87213 0.00002 0.00000 0.00046 0.00046 -2.87168 D19 2.02298 0.00001 0.00000 0.00044 0.00044 2.02343 D20 1.61202 0.00001 0.00000 0.00024 0.00024 1.61226 D21 -3.10251 0.00000 0.00000 0.00004 0.00004 -3.10247 D22 0.62568 0.00000 0.00000 -0.00056 -0.00056 0.62512 D23 -0.76239 -0.00001 0.00000 -0.00057 -0.00057 -0.76296 D24 -1.17335 -0.00002 0.00000 -0.00077 -0.00077 -1.17412 D25 -2.33992 0.00001 0.00000 0.00058 0.00058 -2.33934 D26 1.38827 0.00001 0.00000 -0.00002 -0.00002 1.38825 D27 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D28 -0.41076 0.00000 0.00000 -0.00023 -0.00023 -0.41100 D29 -1.98418 0.00001 0.00000 0.00052 0.00052 -1.98366 D30 1.74400 0.00001 0.00000 -0.00008 -0.00008 1.74393 D31 0.35594 0.00000 0.00000 -0.00009 -0.00009 0.35585 D32 -0.05503 0.00000 0.00000 -0.00029 -0.00029 -0.05532 D33 1.43455 0.00000 0.00000 -0.00005 -0.00005 1.43450 D34 2.46296 0.00000 0.00000 -0.00012 -0.00012 2.46284 D35 -2.14367 -0.00001 0.00000 -0.00028 -0.00028 -2.14395 D36 1.98398 0.00000 0.00000 -0.00017 -0.00017 1.98381 D37 -2.70534 0.00000 0.00000 0.00029 0.00029 -2.70505 D38 -1.67694 0.00001 0.00000 0.00023 0.00023 -1.67671 D39 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00032 D40 -2.15592 0.00000 0.00000 0.00018 0.00018 -2.15574 D41 -3.09910 0.00000 0.00000 0.00002 0.00002 -3.09908 D42 -2.07069 0.00000 0.00000 -0.00005 -0.00005 -2.07074 D43 -0.39414 -0.00001 0.00000 -0.00021 -0.00021 -0.39435 D44 -2.54967 0.00000 0.00000 -0.00010 -0.00010 -2.54977 D45 2.72530 0.00000 0.00000 -0.00001 -0.00001 2.72529 D46 -2.52949 0.00000 0.00000 -0.00008 -0.00008 -2.52956 D47 -0.85293 -0.00001 0.00000 -0.00024 -0.00024 -0.85317 D48 -3.00847 0.00000 0.00000 -0.00013 -0.00013 -3.00859 D49 -1.43435 0.00000 0.00000 0.00002 0.00002 -1.43433 D50 -2.46282 0.00000 0.00000 0.00010 0.00010 -2.46272 D51 2.14313 0.00001 0.00000 0.00037 0.00037 2.14350 D52 -1.98475 0.00001 0.00000 0.00029 0.00029 -1.98445 D53 2.70556 0.00000 0.00000 -0.00033 -0.00033 2.70523 D54 1.67710 -0.00001 0.00000 -0.00025 -0.00025 1.67685 D55 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D56 2.15516 0.00000 0.00000 -0.00006 -0.00006 2.15511 D57 3.09984 0.00000 0.00000 -0.00013 -0.00013 3.09971 D58 2.07138 0.00000 0.00000 -0.00006 -0.00006 2.07132 D59 0.39414 0.00001 0.00000 0.00021 0.00021 0.39436 D60 2.54945 0.00000 0.00000 0.00014 0.00014 2.54958 D61 -2.72450 0.00000 0.00000 -0.00012 -0.00012 -2.72461 D62 2.53023 0.00000 0.00000 -0.00004 -0.00004 2.53019 D63 0.85299 0.00001 0.00000 0.00023 0.00023 0.85322 D64 3.00830 0.00000 0.00000 0.00015 0.00015 3.00845 D65 -0.39400 0.00000 0.00000 -0.00024 -0.00024 -0.39424 D66 -0.85281 -0.00001 0.00000 -0.00026 -0.00026 -0.85308 D67 -2.14312 -0.00001 0.00000 -0.00036 -0.00036 -2.14348 D68 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D69 -2.54984 0.00000 0.00000 -0.00008 -0.00008 -2.54992 D70 -3.00866 0.00000 0.00000 -0.00011 -0.00011 -3.00876 D71 1.98422 -0.00001 0.00000 -0.00020 -0.00020 1.98402 D72 -2.15598 0.00000 0.00000 0.00018 0.00018 -2.15581 D73 -3.09916 0.00000 0.00000 0.00003 0.00003 -3.09914 D74 2.72520 0.00000 0.00000 0.00000 0.00000 2.72521 D75 1.43490 0.00000 0.00000 -0.00009 -0.00009 1.43480 D76 -2.70531 0.00001 0.00000 0.00028 0.00028 -2.70502 D77 -2.07074 0.00000 0.00000 -0.00005 -0.00005 -2.07080 D78 -2.52956 0.00000 0.00000 -0.00008 -0.00008 -2.52964 D79 2.46332 0.00000 0.00000 -0.00017 -0.00017 2.46315 D80 -1.67689 0.00001 0.00000 0.00021 0.00021 -1.67668 D81 2.02951 0.00000 0.00000 0.00002 0.00002 2.02953 D82 0.39400 0.00000 0.00000 0.00024 0.00024 0.39424 D83 0.85287 0.00001 0.00000 0.00026 0.00026 0.85313 D84 2.14258 0.00001 0.00000 0.00045 0.00045 2.14303 D85 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00032 D86 2.54961 0.00000 0.00000 0.00012 0.00012 2.54973 D87 3.00848 0.00000 0.00000 0.00013 0.00013 3.00862 D88 -1.98500 0.00001 0.00000 0.00033 0.00033 -1.98467 D89 2.15522 0.00000 0.00000 -0.00006 -0.00006 2.15517 D90 3.09991 0.00000 0.00000 -0.00014 -0.00014 3.09977 D91 -2.72440 0.00000 0.00000 -0.00013 -0.00013 -2.72453 D92 -1.43470 0.00000 0.00000 0.00007 0.00007 -1.43463 D93 2.70552 -0.00001 0.00000 -0.00032 -0.00032 2.70520 D94 2.07143 0.00000 0.00000 -0.00005 -0.00005 2.07137 D95 2.53030 0.00000 0.00000 -0.00004 -0.00004 2.53026 D96 -2.46318 0.00000 0.00000 0.00016 0.00016 -2.46303 D97 1.67704 -0.00001 0.00000 -0.00023 -0.00023 1.67681 D98 -2.02891 0.00000 0.00000 -0.00011 -0.00011 -2.02903 D99 0.90288 -0.00001 0.00000 -0.00002 -0.00002 0.90286 D100 -0.90341 0.00001 0.00000 0.00011 0.00011 -0.90331 D101 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D102 0.41189 0.00000 0.00000 0.00006 0.00006 0.41195 D103 2.33987 -0.00001 0.00000 -0.00055 -0.00055 2.33932 D104 -1.38797 -0.00001 0.00000 -0.00003 -0.00003 -1.38800 D105 -0.35541 0.00000 0.00000 0.00000 0.00000 -0.35541 D106 0.05627 0.00000 0.00000 0.00009 0.00009 0.05637 D107 1.98426 -0.00001 0.00000 -0.00052 -0.00052 1.98374 D108 -1.74359 -0.00001 0.00000 0.00001 0.00001 -1.74358 D109 -2.02200 -0.00001 0.00000 -0.00057 -0.00057 -2.02257 D110 -1.61031 -0.00001 0.00000 -0.00049 -0.00049 -1.61080 D111 0.31767 -0.00002 0.00000 -0.00109 -0.00109 0.31658 D112 2.87301 -0.00002 0.00000 -0.00057 -0.00057 2.87244 D113 0.76284 0.00001 0.00000 0.00048 0.00048 0.76332 D114 1.17453 0.00001 0.00000 0.00057 0.00057 1.17510 D115 3.10251 0.00000 0.00000 -0.00004 -0.00004 3.10248 D116 -0.62533 0.00000 0.00000 0.00048 0.00048 -0.62485 D117 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D118 -0.41095 -0.00001 0.00000 -0.00021 -0.00021 -0.41116 D119 -2.33942 0.00001 0.00000 0.00048 0.00048 -2.33894 D120 1.38847 0.00001 0.00000 -0.00004 -0.00004 1.38843 D121 0.35584 0.00000 0.00000 -0.00007 -0.00007 0.35577 D122 -0.05518 -0.00001 0.00000 -0.00027 -0.00027 -0.05545 D123 -1.98365 0.00001 0.00000 0.00042 0.00042 -1.98323 D124 1.74424 0.00001 0.00000 -0.00010 -0.00010 1.74414 D125 2.02204 0.00002 0.00000 0.00057 0.00057 2.02260 D126 1.61101 0.00001 0.00000 0.00037 0.00037 1.61138 D127 -0.31746 0.00002 0.00000 0.00106 0.00106 -0.31640 D128 -2.87275 0.00002 0.00000 0.00054 0.00054 -2.87221 D129 -0.76279 -0.00001 0.00000 -0.00049 -0.00049 -0.76328 D130 -1.17382 -0.00001 0.00000 -0.00068 -0.00068 -1.17450 D131 -3.10229 0.00000 0.00000 0.00000 0.00000 -3.10229 D132 0.62561 0.00000 0.00000 -0.00052 -0.00052 0.62508 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.856359D-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(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.7768 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7772 -DE/DX = 0.0 ! ! R8 R(3,5) 1.076 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6765 -DE/DX = 0.0 ! ! R11 R(3,11) 2.02 -DE/DX = 0.0 ! ! R12 R(3,13) 2.4568 -DE/DX = 0.0 ! ! R13 R(3,14) 2.3917 -DE/DX = 0.0 ! ! R14 R(4,7) 1.076 -DE/DX = 0.0 ! ! R15 R(4,8) 1.0742 -DE/DX = 0.0 ! ! R16 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R17 R(4,12) 2.0199 -DE/DX = 0.0 ! ! R18 R(4,15) 2.4568 -DE/DX = 0.0 ! ! R19 R(4,16) 2.3916 -DE/DX = 0.0 ! ! R20 R(5,11) 2.4571 -DE/DX = 0.0 ! ! R21 R(6,9) 2.7762 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3914 -DE/DX = 0.0 ! ! R23 R(7,12) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7766 -DE/DX = 0.0 ! ! R25 R(8,12) 2.3913 -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(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,13) 1.076 -DE/DX = 0.0 ! ! R30 R(11,14) 1.0742 -DE/DX = 0.0 ! ! R31 R(12,15) 1.076 -DE/DX = 0.0 ! ! R32 R(12,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1723 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.175 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3674 -DE/DX = 0.0 ! ! A4 A(2,1,12) 109.3834 -DE/DX = 0.0 ! ! A5 A(2,1,14) 86.7683 -DE/DX = 0.0 ! ! A6 A(2,1,16) 86.7867 -DE/DX = 0.0 ! ! A7 A(3,1,4) 120.5058 -DE/DX = 0.0 ! ! A8 A(3,1,12) 96.2079 -DE/DX = 0.0 ! ! A9 A(3,1,16) 106.9232 -DE/DX = 0.0 ! ! A10 A(4,1,11) 96.2149 -DE/DX = 0.0 ! ! A11 A(4,1,14) 106.9206 -DE/DX = 0.0 ! ! A12 A(11,1,12) 53.5682 -DE/DX = 0.0 ! ! A13 A(11,1,16) 59.4562 -DE/DX = 0.0 ! ! A14 A(12,1,14) 59.4575 -DE/DX = 0.0 ! ! A15 A(14,1,16) 54.8159 -DE/DX = 0.0 ! ! A16 A(1,3,5) 118.9989 -DE/DX = 0.0 ! ! A17 A(1,3,6) 118.877 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.791 -DE/DX = 0.0 ! ! A19 A(1,3,13) 127.3496 -DE/DX = 0.0 ! ! A20 A(5,3,6) 113.8127 -DE/DX = 0.0 ! ! A21 A(5,3,9) 131.1024 -DE/DX = 0.0 ! ! A22 A(5,3,13) 87.1014 -DE/DX = 0.0 ! ! A23 A(5,3,14) 85.5651 -DE/DX = 0.0 ! ! A24 A(6,3,13) 82.2303 -DE/DX = 0.0 ! ! A25 A(6,3,14) 122.6443 -DE/DX = 0.0 ! ! A26 A(9,3,13) 48.8024 -DE/DX = 0.0 ! ! A27 A(9,3,14) 49.2422 -DE/DX = 0.0 ! ! A28 A(13,3,14) 43.5969 -DE/DX = 0.0 ! ! A29 A(1,4,7) 118.995 -DE/DX = 0.0 ! ! A30 A(1,4,8) 118.8785 -DE/DX = 0.0 ! ! A31 A(1,4,9) 83.7844 -DE/DX = 0.0 ! ! A32 A(1,4,15) 127.3582 -DE/DX = 0.0 ! ! A33 A(7,4,8) 113.8132 -DE/DX = 0.0 ! ! A34 A(7,4,9) 131.099 -DE/DX = 0.0 ! ! A35 A(7,4,15) 87.1173 -DE/DX = 0.0 ! ! A36 A(7,4,16) 85.5489 -DE/DX = 0.0 ! ! A37 A(8,4,15) 82.2081 -DE/DX = 0.0 ! ! A38 A(8,4,16) 122.6359 -DE/DX = 0.0 ! ! A39 A(9,4,15) 48.7997 -DE/DX = 0.0 ! ! A40 A(9,4,16) 49.2415 -DE/DX = 0.0 ! ! A41 A(15,4,16) 43.5982 -DE/DX = 0.0 ! ! A42 A(3,9,4) 53.5727 -DE/DX = 0.0 ! ! A43 A(3,9,8) 59.4664 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3245 -DE/DX = 0.0 ! ! A45 A(3,9,12) 96.2253 -DE/DX = 0.0 ! ! A46 A(4,9,6) 59.4676 -DE/DX = 0.0 ! ! A47 A(4,9,10) 109.3406 -DE/DX = 0.0 ! ! A48 A(4,9,11) 96.2184 -DE/DX = 0.0 ! ! A49 A(6,9,8) 54.8289 -DE/DX = 0.0 ! ! A50 A(6,9,10) 86.7205 -DE/DX = 0.0 ! ! A51 A(6,9,12) 106.9386 -DE/DX = 0.0 ! ! A52 A(8,9,10) 86.739 -DE/DX = 0.0 ! ! A53 A(8,9,11) 106.9413 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1654 -DE/DX = 0.0 ! ! A55 A(10,9,12) 118.1683 -DE/DX = 0.0 ! ! A56 A(11,9,12) 120.5099 -DE/DX = 0.0 ! ! A57 A(1,11,5) 48.7971 -DE/DX = 0.0 ! ! A58 A(1,11,6) 49.2429 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7823 -DE/DX = 0.0 ! ! A60 A(1,11,13) 131.0773 -DE/DX = 0.0 ! ! A61 A(5,11,6) 43.5947 -DE/DX = 0.0 ! ! A62 A(5,11,9) 127.3324 -DE/DX = 0.0 ! ! A63 A(5,11,13) 87.0848 -DE/DX = 0.0 ! ! A64 A(5,11,14) 82.256 -DE/DX = 0.0 ! ! A65 A(6,11,13) 85.5393 -DE/DX = 0.0 ! ! A66 A(6,11,14) 122.6703 -DE/DX = 0.0 ! ! A67 A(9,11,13) 119.0003 -DE/DX = 0.0 ! ! A68 A(9,11,14) 118.8751 -DE/DX = 0.0 ! ! A69 A(13,11,14) 113.8207 -DE/DX = 0.0 ! ! A70 A(1,12,7) 48.7944 -DE/DX = 0.0 ! ! A71 A(1,12,8) 49.2422 -DE/DX = 0.0 ! ! A72 A(1,12,9) 83.7759 -DE/DX = 0.0 ! ! A73 A(1,12,15) 131.0736 -DE/DX = 0.0 ! ! A74 A(7,12,8) 43.5959 -DE/DX = 0.0 ! ! A75 A(7,12,9) 127.3411 -DE/DX = 0.0 ! ! A76 A(7,12,15) 87.1004 -DE/DX = 0.0 ! ! A77 A(7,12,16) 82.2337 -DE/DX = 0.0 ! ! A78 A(8,12,15) 85.5226 -DE/DX = 0.0 ! ! A79 A(8,12,16) 122.6617 -DE/DX = 0.0 ! ! A80 A(9,12,15) 118.9967 -DE/DX = 0.0 ! ! A81 A(9,12,16) 118.8762 -DE/DX = 0.0 ! ! A82 A(15,12,16) 113.8215 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 18.1825 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 164.5765 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.9063 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -92.3218 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) 177.7731 -DE/DX = 0.0 ! ! D6 D(4,1,3,6) -35.8329 -DE/DX = 0.0 ! ! D7 D(4,1,3,9) 43.6843 -DE/DX = 0.0 ! ! D8 D(4,1,3,13) 67.2687 -DE/DX = 0.0 ! ! D9 D(12,1,3,5) 134.0931 -DE/DX = 0.0 ! ! D10 D(12,1,3,6) -79.5129 -DE/DX = 0.0 ! ! D11 D(12,1,3,9) 0.0042 -DE/DX = 0.0 ! ! D12 D(12,1,3,13) 23.5887 -DE/DX = 0.0 ! ! D13 D(16,1,3,5) 113.7197 -DE/DX = 0.0 ! ! D14 D(16,1,3,6) -99.8863 -DE/DX = 0.0 ! ! D15 D(16,1,3,9) -20.3691 -DE/DX = 0.0 ! ! D16 D(16,1,3,13) 3.2153 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) -18.1705 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) -164.5612 -DE/DX = 0.0 ! ! D19 D(2,1,4,9) 115.9084 -DE/DX = 0.0 ! ! D20 D(2,1,4,15) 92.3619 -DE/DX = 0.0 ! ! D21 D(3,1,4,7) -177.7605 -DE/DX = 0.0 ! ! D22 D(3,1,4,8) 35.8488 -DE/DX = 0.0 ! ! D23 D(3,1,4,9) -43.6816 -DE/DX = 0.0 ! ! D24 D(3,1,4,15) -67.2281 -DE/DX = 0.0 ! ! D25 D(11,1,4,7) -134.0674 -DE/DX = 0.0 ! ! D26 D(11,1,4,8) 79.5419 -DE/DX = 0.0 ! ! D27 D(11,1,4,9) 0.0115 -DE/DX = 0.0 ! ! D28 D(11,1,4,15) -23.5349 -DE/DX = 0.0 ! ! D29 D(14,1,4,7) -113.6853 -DE/DX = 0.0 ! ! D30 D(14,1,4,8) 99.9241 -DE/DX = 0.0 ! ! D31 D(14,1,4,9) 20.3936 -DE/DX = 0.0 ! ! D32 D(14,1,4,15) -3.1528 -DE/DX = 0.0 ! ! D33 D(2,1,11,5) 82.1939 -DE/DX = 0.0 ! ! D34 D(2,1,11,6) 141.1172 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.8235 -DE/DX = 0.0 ! ! D36 D(2,1,11,13) 113.6736 -DE/DX = 0.0 ! ! D37 D(4,1,11,5) -155.0048 -DE/DX = 0.0 ! ! D38 D(4,1,11,6) -96.0816 -DE/DX = 0.0 ! ! D39 D(4,1,11,9) -0.0222 -DE/DX = 0.0 ! ! D40 D(4,1,11,13) -123.5252 -DE/DX = 0.0 ! ! D41 D(12,1,11,5) -177.5651 -DE/DX = 0.0 ! ! D42 D(12,1,11,6) -118.6419 -DE/DX = 0.0 ! ! D43 D(12,1,11,9) -22.5825 -DE/DX = 0.0 ! ! D44 D(12,1,11,13) -146.0855 -DE/DX = 0.0 ! ! D45 D(16,1,11,5) 156.1479 -DE/DX = 0.0 ! ! D46 D(16,1,11,6) -144.9289 -DE/DX = 0.0 ! ! D47 D(16,1,11,9) -48.8695 -DE/DX = 0.0 ! ! D48 D(16,1,11,13) -172.3724 -DE/DX = 0.0 ! ! D49 D(2,1,12,7) -82.1824 -DE/DX = 0.0 ! ! D50 D(2,1,12,8) -141.109 -DE/DX = 0.0 ! ! D51 D(2,1,12,9) 122.7924 -DE/DX = 0.0 ! ! D52 D(2,1,12,15) -113.7176 -DE/DX = 0.0 ! ! D53 D(3,1,12,7) 155.0171 -DE/DX = 0.0 ! ! D54 D(3,1,12,8) 96.0905 -DE/DX = 0.0 ! ! D55 D(3,1,12,9) -0.0081 -DE/DX = 0.0 ! ! D56 D(3,1,12,15) 123.4819 -DE/DX = 0.0 ! ! D57 D(11,1,12,7) 177.6078 -DE/DX = 0.0 ! ! D58 D(11,1,12,8) 118.6813 -DE/DX = 0.0 ! ! D59 D(11,1,12,9) 22.5827 -DE/DX = 0.0 ! ! D60 D(11,1,12,15) 146.0726 -DE/DX = 0.0 ! ! D61 D(14,1,12,7) -156.1021 -DE/DX = 0.0 ! ! D62 D(14,1,12,8) 144.9713 -DE/DX = 0.0 ! ! D63 D(14,1,12,9) 48.8727 -DE/DX = 0.0 ! ! D64 D(14,1,12,15) 172.3627 -DE/DX = 0.0 ! ! D65 D(1,3,9,4) -22.5744 -DE/DX = 0.0 ! ! D66 D(1,3,9,8) -48.8626 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.7917 -DE/DX = 0.0 ! ! D68 D(1,3,9,12) -0.0081 -DE/DX = 0.0 ! ! D69 D(5,3,9,4) -146.095 -DE/DX = 0.0 ! ! D70 D(5,3,9,8) -172.3833 -DE/DX = 0.0 ! ! D71 D(5,3,9,10) 113.6876 -DE/DX = 0.0 ! ! D72 D(5,3,9,12) -123.5288 -DE/DX = 0.0 ! ! D73 D(13,3,9,4) -177.569 -DE/DX = 0.0 ! ! D74 D(13,3,9,8) 156.1427 -DE/DX = 0.0 ! ! D75 D(13,3,9,10) 82.2136 -DE/DX = 0.0 ! ! D76 D(13,3,9,12) -155.0028 -DE/DX = 0.0 ! ! D77 D(14,3,9,4) -118.6449 -DE/DX = 0.0 ! ! D78 D(14,3,9,8) -144.9332 -DE/DX = 0.0 ! ! D79 D(14,3,9,10) 141.1377 -DE/DX = 0.0 ! ! D80 D(14,3,9,12) -96.0787 -DE/DX = 0.0 ! ! D81 D(11,3,14,1) 116.2822 -DE/DX = 0.0 ! ! D82 D(1,4,9,3) 22.5745 -DE/DX = 0.0 ! ! D83 D(1,4,9,6) 48.8659 -DE/DX = 0.0 ! ! D84 D(1,4,9,10) 122.7605 -DE/DX = 0.0 ! ! D85 D(1,4,9,11) -0.0222 -DE/DX = 0.0 ! ! D86 D(7,4,9,3) 146.0819 -DE/DX = 0.0 ! ! D87 D(7,4,9,6) 172.3733 -DE/DX = 0.0 ! ! D88 D(7,4,9,10) -113.7321 -DE/DX = 0.0 ! ! D89 D(7,4,9,11) 123.4852 -DE/DX = 0.0 ! ! D90 D(15,4,9,3) 177.6117 -DE/DX = 0.0 ! ! D91 D(15,4,9,6) -156.0968 -DE/DX = 0.0 ! ! D92 D(15,4,9,10) -82.2022 -DE/DX = 0.0 ! ! D93 D(15,4,9,11) 155.015 -DE/DX = 0.0 ! ! D94 D(16,4,9,3) 118.684 -DE/DX = 0.0 ! ! D95 D(16,4,9,6) 144.9755 -DE/DX = 0.0 ! ! D96 D(16,4,9,10) -141.13 -DE/DX = 0.0 ! ! D97 D(16,4,9,11) 96.0873 -DE/DX = 0.0 ! ! D98 D(12,4,16,1) -116.248 -DE/DX = 0.0 ! ! D99 D(3,6,9,11) 51.7314 -DE/DX = 0.0 ! ! D100 D(4,8,9,12) -51.7617 -DE/DX = 0.0 ! ! D101 D(4,9,11,1) 0.0115 -DE/DX = 0.0 ! ! D102 D(4,9,11,5) 23.5995 -DE/DX = 0.0 ! ! D103 D(4,9,11,13) 134.0649 -DE/DX = 0.0 ! ! D104 D(4,9,11,14) -79.525 -DE/DX = 0.0 ! ! D105 D(8,9,11,1) -20.3637 -DE/DX = 0.0 ! ! D106 D(8,9,11,5) 3.2243 -DE/DX = 0.0 ! ! D107 D(8,9,11,13) 113.6896 -DE/DX = 0.0 ! ! D108 D(8,9,11,14) -99.9003 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.852 -DE/DX = 0.0 ! ! D110 D(10,9,11,5) -92.264 -DE/DX = 0.0 ! ! D111 D(10,9,11,13) 18.2013 -DE/DX = 0.0 ! ! D112 D(10,9,11,14) 164.6114 -DE/DX = 0.0 ! ! D113 D(12,9,11,1) 43.7075 -DE/DX = 0.0 ! ! D114 D(12,9,11,5) 67.2955 -DE/DX = 0.0 ! ! D115 D(12,9,11,13) 177.7608 -DE/DX = 0.0 ! ! D116 D(12,9,11,14) -35.829 -DE/DX = 0.0 ! ! D117 D(3,9,12,1) 0.0042 -DE/DX = 0.0 ! ! D118 D(3,9,12,7) -23.5458 -DE/DX = 0.0 ! ! D119 D(3,9,12,15) -134.0389 -DE/DX = 0.0 ! ! D120 D(3,9,12,16) 79.5537 -DE/DX = 0.0 ! ! D121 D(6,9,12,1) 20.3883 -DE/DX = 0.0 ! ! D122 D(6,9,12,7) -3.1617 -DE/DX = 0.0 ! ! D123 D(6,9,12,15) -113.6548 -DE/DX = 0.0 ! ! D124 D(6,9,12,16) 99.9378 -DE/DX = 0.0 ! ! D125 D(10,9,12,1) 115.8541 -DE/DX = 0.0 ! ! D126 D(10,9,12,7) 92.3041 -DE/DX = 0.0 ! ! D127 D(10,9,12,15) -18.1891 -DE/DX = 0.0 ! ! D128 D(10,9,12,16) -164.5964 -DE/DX = 0.0 ! ! D129 D(11,9,12,1) -43.7049 -DE/DX = 0.0 ! ! D130 D(11,9,12,7) -67.2549 -DE/DX = 0.0 ! ! D131 D(11,9,12,15) -177.748 -DE/DX = 0.0 ! ! D132 D(11,9,12,16) 35.8446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406303 0.000795 -0.307879 2 1 0 1.775721 0.000860 -1.318341 3 6 0 0.982735 -1.205627 0.235586 4 6 0 0.981338 1.206867 0.235296 5 1 0 1.297653 -2.124986 -0.226323 6 1 0 0.850873 -1.277601 1.299260 7 1 0 1.295062 2.126436 -0.227008 8 1 0 0.849634 1.279050 1.298972 9 6 0 -1.406245 -0.000937 0.307879 10 1 0 -1.774756 -0.001369 1.318681 11 6 0 -0.981460 -1.206827 -0.235772 12 6 0 -0.983008 1.205686 -0.235375 13 1 0 -1.294908 -2.126576 0.226350 14 1 0 -0.849899 -1.278571 -1.299485 15 1 0 -1.297502 2.124840 0.227223 16 1 0 -0.851777 1.278048 -1.299085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389324 2.121115 0.000000 4 C 1.389332 2.121152 2.412495 0.000000 5 H 2.130118 2.437268 1.075989 3.378519 0.000000 6 H 2.127368 3.056409 1.074229 2.705850 1.801409 7 H 2.130085 2.437235 3.378489 1.075990 4.251423 8 H 2.127389 3.056425 2.705943 1.074227 3.756954 9 C 2.879165 3.573445 2.676516 2.676680 3.479658 10 H 3.572792 4.422644 3.197983 3.198377 4.041842 11 C 2.676745 3.198830 2.019961 3.146490 2.457124 12 C 2.676906 3.199220 3.146488 2.019947 4.036691 13 H 3.479605 4.042378 2.456805 4.036486 2.631784 14 H 2.776780 2.920818 2.391718 3.447664 2.545599 15 H 3.479722 4.042865 4.036281 2.456797 5.000155 16 H 2.777191 2.921528 3.448085 2.391590 4.165513 6 7 8 9 10 6 H 0.000000 7 H 3.756896 0.000000 8 H 2.556651 1.801413 0.000000 9 C 2.776201 3.479782 2.776621 0.000000 10 H 2.919431 4.042338 2.920151 1.075882 0.000000 11 C 2.391396 4.036492 3.447887 1.389306 2.121031 12 C 3.447454 2.457123 2.391271 1.389314 2.121070 13 H 2.544852 5.000159 4.165076 2.130114 2.437201 14 H 3.105817 4.164749 4.022663 2.127321 3.056371 15 H 4.164299 2.632057 2.544446 2.130083 2.437173 16 H 4.022655 2.545197 3.105592 2.127338 3.056386 11 12 13 14 15 11 C 0.000000 12 C 2.412514 0.000000 13 H 1.075985 3.378527 0.000000 14 H 1.074217 2.705843 1.801477 0.000000 15 H 3.378498 1.075986 4.251416 3.756912 0.000000 16 H 2.705929 1.074214 3.756963 2.556619 1.801483 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 1.412681 -0.000093 -0.277326 2 1 0 1.803892 -0.000284 -1.279552 3 6 0 0.976686 -1.206237 0.256851 4 6 0 0.976813 1.206258 0.256509 5 1 0 1.300953 -2.125804 -0.198122 6 1 0 0.821778 -1.278104 1.317421 7 1 0 1.301053 2.125619 -0.198902 8 1 0 0.822153 1.278547 1.317084 9 6 0 -1.412542 -0.000043 0.277387 10 1 0 -1.802853 -0.000220 1.279973 11 6 0 -0.976842 -1.206212 -0.256927 12 6 0 -0.976881 1.206302 -0.256586 13 1 0 -1.300802 -2.125753 0.198307 14 1 0 -0.822325 -1.278063 -1.317542 15 1 0 -1.300740 2.125663 0.199085 16 1 0 -0.822603 1.278556 -1.317205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904728 4.0346842 2.4718114 ********************************************************************** 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 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12109 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61257 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95873 2.00075 2.28258 2.30806 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303521 0.407690 0.438447 0.438452 -0.044477 -0.049701 2 H 0.407690 0.468900 -0.042434 -0.042427 -0.002381 0.002276 3 C 0.438447 -0.042434 5.373441 -0.112797 0.387647 0.397054 4 C 0.438452 -0.042427 -0.112797 5.373418 0.003386 0.000552 5 H -0.044477 -0.002381 0.387647 0.003386 0.471738 -0.024081 6 H -0.049701 0.002276 0.397054 0.000552 -0.024081 0.474438 7 H -0.044484 -0.002382 0.003386 0.387648 -0.000062 -0.000042 8 H -0.049696 0.002276 0.000551 0.397055 -0.000042 0.001854 9 C -0.052674 0.000011 -0.055874 -0.055853 0.001084 -0.006397 10 H 0.000011 0.000004 0.000218 0.000220 -0.000017 0.000403 11 C -0.055832 0.000217 0.093275 -0.018448 -0.010549 -0.021064 12 C -0.055812 0.000219 -0.018448 0.093271 0.000187 0.000462 13 H 0.001083 -0.000016 -0.010569 0.000187 -0.000291 -0.000567 14 H -0.006380 0.000401 -0.021031 0.000462 -0.000566 0.000964 15 H 0.001084 -0.000016 0.000187 -0.010568 0.000000 -0.000011 16 H -0.006376 0.000400 0.000461 -0.021036 -0.000011 -0.000005 7 8 9 10 11 12 1 C -0.044484 -0.049696 -0.052674 0.000011 -0.055832 -0.055812 2 H -0.002382 0.002276 0.000011 0.000004 0.000217 0.000219 3 C 0.003386 0.000551 -0.055874 0.000218 0.093275 -0.018448 4 C 0.387648 0.397055 -0.055853 0.000220 -0.018448 0.093271 5 H -0.000062 -0.000042 0.001084 -0.000017 -0.010549 0.000187 6 H -0.000042 0.001854 -0.006397 0.000403 -0.021064 0.000462 7 H 0.471760 -0.024083 0.001084 -0.000017 0.000187 -0.010548 8 H -0.024083 0.474431 -0.006392 0.000402 0.000461 -0.021069 9 C 0.001084 -0.006392 5.303591 0.407689 0.438451 0.438455 10 H -0.000017 0.000402 0.407689 0.468964 -0.042453 -0.042446 11 C 0.000187 0.000461 0.438451 -0.042453 5.373442 -0.112797 12 C -0.010548 -0.021069 0.438455 -0.042446 -0.112797 5.373419 13 H 0.000000 -0.000011 -0.044480 -0.002381 0.387649 0.003386 14 H -0.000011 -0.000005 -0.049702 0.002277 0.397041 0.000550 15 H -0.000291 -0.000568 -0.044487 -0.002382 0.003386 0.387650 16 H -0.000567 0.000964 -0.049698 0.002277 0.000549 0.397042 13 14 15 16 1 C 0.001083 -0.006380 0.001084 -0.006376 2 H -0.000016 0.000401 -0.000016 0.000400 3 C -0.010569 -0.021031 0.000187 0.000461 4 C 0.000187 0.000462 -0.010568 -0.021036 5 H -0.000291 -0.000566 0.000000 -0.000011 6 H -0.000567 0.000964 -0.000011 -0.000005 7 H 0.000000 -0.000011 -0.000291 -0.000567 8 H -0.000011 -0.000005 -0.000568 0.000964 9 C -0.044480 -0.049702 -0.044487 -0.049698 10 H -0.002381 0.002277 -0.002382 0.002277 11 C 0.387649 0.397041 0.003386 0.000549 12 C 0.003386 0.000550 0.387650 0.397042 13 H 0.471720 -0.024069 -0.000062 -0.000042 14 H -0.024069 0.474392 -0.000042 0.001855 15 H -0.000062 -0.000042 0.471741 -0.024070 16 H -0.000042 0.001855 -0.024070 0.474385 Mulliken atomic charges: 1 1 C -0.224856 2 H 0.207264 3 C -0.433514 4 C -0.433521 5 H 0.218435 6 H 0.223866 7 H 0.218421 8 H 0.223872 9 C -0.224807 10 H 0.207231 11 C -0.433516 12 C -0.433523 13 H 0.218463 14 H 0.223864 15 H 0.218450 16 H 0.223871 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017592 3 C 0.008786 4 C 0.008773 9 C -0.017576 11 C 0.008811 12 C 0.008798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3843 YY= -35.6401 ZZ= -36.8780 XY= 0.0002 XZ= -2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4168 YY= 3.3274 ZZ= 2.0895 XY= 0.0002 XZ= -2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0101 YYY= -0.0024 ZZZ= 0.0001 XYY= 0.0004 XXY= -0.0016 XXZ= -0.0061 XZZ= -0.0021 YZZ= 0.0011 YYZ= 0.0017 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6222 YYYY= -308.2524 ZZZZ= -86.4859 XXXY= 0.0012 XXXZ= -13.2172 YYYX= 0.0004 YYYZ= 0.0003 ZZZX= -2.6618 ZZZY= 0.0001 XXYY= -111.4670 XXZZ= -73.4700 YYZZ= -68.8281 XXYZ= 0.0001 YYXZ= -4.0318 ZZXY= 0.0001 N-N= 2.317673155828D+02 E-N=-1.001874922794D+03 KE= 2.312270572788D+02 1|1|UNPC-CHWS-272|FTS|RHF|3-21G|C6H10|JM3109|11-Dec-2011|0||# opt=(ts, modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C,1 .4063032534,0.0007954621,-0.3078789192|H,1.7757212277,0.0008601828,-1. 3183409352|C,0.9827353798,-1.2056274943,0.2355862794|C,0.9813380796,1. 2068673356,0.2352958469|H,1.2976526261,-2.1249858741,-0.2263226915|H,0 .8508733687,-1.277601045,1.2992595341|H,1.2950624562,2.1264360758,-0.2 270084893|H,0.8496339013,1.2790495357,1.2989724868|C,-1.4062454479,-0. 0009365217,0.3078792242|H,-1.7747560317,-0.0013686787,1.3186814558|C,- 0.9814596566,-1.2068268375,-0.2357718062|C,-0.9830078347,1.2056864563, -0.2353746983|H,-1.2949079504,-2.1265755487,0.2263498873|H,-0.84989866 39,-1.2785710138,-1.2994854009|H,-1.2975024964,2.1248395661,0.22722271 57|H,-0.8517768513,1.2780475095,-1.2990846495||Version=IA32W-G09RevB.0 1|State=1-A|HF=-231.619322|RMSD=2.247e-009|RMSF=5.413e-005|Dipole=0.00 01259,-0.0001176,0.0000053|Quadrupole=-4.0899027,2.4738126,1.6160901,- 0.0039668,-1.3847598,-0.0008187|PG=C01 [X(C6H10)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 14:35:24 2011.