Entering Link 1 = C:\G09W\l1.exe PID= 5132. 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 19-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairtsfrozenopt2.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 1.07026 -1.20801 -0.25487 H 1.35772 -2.12948 0.21657 H 0.89497 -1.27412 -1.31126 C 1.44013 -0.00051 0.30467 C 1.07102 1.20801 -0.25308 H 1.80317 -0.00147 1.31756 H 1.35837 2.12847 0.22042 H 0.89682 1.27621 -1.3095 C -1.06995 -1.20779 0.25442 H -1.35941 -2.12918 -0.21598 H -0.89182 -1.27407 1.31033 C -1.44122 -0.00015 -0.30408 C -1.07006 1.2083 0.25266 H -1.80936 -0.00095 -1.31512 H -1.35877 2.12885 -0.21984 H -0.89276 1.27659 1.30855 The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5987 estimate D2E/DX2 ! ! R6 R(1,11) 2.5108 estimate D2E/DX2 ! ! R7 R(1,12) 2.7873 estimate D2E/DX2 ! ! R8 R(2,9) 2.597 estimate D2E/DX2 ! ! R9 R(3,9) 2.5133 estimate D2E/DX2 ! ! R10 R(3,12) 2.8452 estimate D2E/DX2 ! ! R11 R(4,5) 1.3813 estimate D2E/DX2 ! ! R12 R(4,6) 1.076 estimate D2E/DX2 ! ! R13 R(4,9) 2.7858 estimate D2E/DX2 ! ! R14 R(4,11) 2.841 estimate D2E/DX2 ! ! R15 R(4,13) 2.7866 estimate D2E/DX2 ! ! R16 R(4,16) 2.8427 estimate D2E/DX2 ! ! R17 R(5,7) 1.0743 estimate D2E/DX2 ! ! R18 R(5,8) 1.0729 estimate D2E/DX2 ! ! R19 R(5,12) 2.7881 estimate D2E/DX2 ! ! R20 R(5,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(5,15) 2.5986 estimate D2E/DX2 ! ! R22 R(5,16) 2.5099 estimate D2E/DX2 ! ! R23 R(7,13) 2.5971 estimate D2E/DX2 ! ! R24 R(8,12) 2.8472 estimate D2E/DX2 ! ! R25 R(8,13) 2.5127 estimate D2E/DX2 ! ! R26 R(9,10) 1.0742 estimate D2E/DX2 ! ! R27 R(9,11) 1.0729 estimate D2E/DX2 ! ! R28 R(9,12) 1.3814 estimate D2E/DX2 ! ! R29 R(12,13) 1.3813 estimate D2E/DX2 ! ! R30 R(12,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0743 estimate D2E/DX2 ! ! R32 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0228 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0287 estimate D2E/DX2 ! ! A3 A(2,1,10) 86.5345 estimate D2E/DX2 ! ! A4 A(2,1,11) 85.0066 estimate D2E/DX2 ! ! A5 A(2,1,12) 128.3584 estimate D2E/DX2 ! ! A6 A(3,1,4) 119.7679 estimate D2E/DX2 ! ! A7 A(3,1,10) 80.8009 estimate D2E/DX2 ! ! A8 A(3,1,11) 118.9805 estimate D2E/DX2 ! ! A9 A(4,1,10) 123.653 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.5074 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.4715 estimate D2E/DX2 ! ! A12 A(10,1,12) 46.4833 estimate D2E/DX2 ! ! A13 A(11,1,12) 47.0206 estimate D2E/DX2 ! ! A14 A(1,4,5) 121.9875 estimate D2E/DX2 ! ! A15 A(1,4,6) 118.0926 estimate D2E/DX2 ! ! A16 A(1,4,13) 97.4954 estimate D2E/DX2 ! ! A17 A(1,4,16) 108.4235 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.1039 estimate D2E/DX2 ! ! A19 A(5,4,9) 97.534 estimate D2E/DX2 ! ! A20 A(5,4,11) 108.4098 estimate D2E/DX2 ! ! A21 A(6,4,9) 108.6994 estimate D2E/DX2 ! ! A22 A(6,4,11) 86.7508 estimate D2E/DX2 ! ! A23 A(6,4,13) 108.7778 estimate D2E/DX2 ! ! A24 A(6,4,16) 86.8391 estimate D2E/DX2 ! ! A25 A(9,4,13) 51.3907 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.4274 estimate D2E/DX2 ! ! A27 A(11,4,13) 57.4294 estimate D2E/DX2 ! ! A28 A(11,4,16) 53.329 estimate D2E/DX2 ! ! A29 A(4,5,7) 120.0145 estimate D2E/DX2 ! ! A30 A(4,5,8) 119.7766 estimate D2E/DX2 ! ! A31 A(4,5,12) 82.4747 estimate D2E/DX2 ! ! A32 A(4,5,15) 123.6928 estimate D2E/DX2 ! ! A33 A(7,5,8) 115.0237 estimate D2E/DX2 ! ! A34 A(7,5,12) 128.3433 estimate D2E/DX2 ! ! A35 A(7,5,15) 86.6087 estimate D2E/DX2 ! ! A36 A(7,5,16) 84.9302 estimate D2E/DX2 ! ! A37 A(8,5,15) 80.692 estimate D2E/DX2 ! ! A38 A(8,5,16) 118.9388 estimate D2E/DX2 ! ! A39 A(12,5,15) 46.4711 estimate D2E/DX2 ! ! A40 A(12,5,16) 47.0186 estimate D2E/DX2 ! ! A41 A(15,5,16) 41.4786 estimate D2E/DX2 ! ! A42 A(2,9,3) 41.4725 estimate D2E/DX2 ! ! A43 A(2,9,4) 46.5114 estimate D2E/DX2 ! ! A44 A(2,9,10) 86.6233 estimate D2E/DX2 ! ! A45 A(2,9,11) 80.6315 estimate D2E/DX2 ! ! A46 A(2,9,12) 123.7537 estimate D2E/DX2 ! ! A47 A(3,9,4) 47.0185 estimate D2E/DX2 ! ! A48 A(3,9,10) 85.1379 estimate D2E/DX2 ! ! A49 A(3,9,11) 118.7945 estimate D2E/DX2 ! ! A50 A(4,9,10) 128.4909 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.5649 estimate D2E/DX2 ! ! A52 A(10,9,11) 115.0059 estimate D2E/DX2 ! ! A53 A(10,9,12) 120.0247 estimate D2E/DX2 ! ! A54 A(11,9,12) 119.7717 estimate D2E/DX2 ! ! A55 A(1,12,5) 51.3589 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.3551 estimate D2E/DX2 ! ! A57 A(1,12,13) 97.4628 estimate D2E/DX2 ! ! A58 A(1,12,14) 108.9388 estimate D2E/DX2 ! ! A59 A(3,12,5) 57.3605 estimate D2E/DX2 ! ! A60 A(3,12,8) 53.234 estimate D2E/DX2 ! ! A61 A(3,12,13) 108.2864 estimate D2E/DX2 ! ! A62 A(3,12,14) 87.0178 estimate D2E/DX2 ! ! A63 A(5,12,9) 97.4264 estimate D2E/DX2 ! ! A64 A(5,12,14) 109.0138 estimate D2E/DX2 ! ! A65 A(8,12,9) 108.2987 estimate D2E/DX2 ! ! A66 A(8,12,14) 87.1039 estimate D2E/DX2 ! ! A67 A(9,12,13) 121.9817 estimate D2E/DX2 ! ! A68 A(9,12,14) 118.1137 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.1187 estimate D2E/DX2 ! ! A70 A(4,13,7) 46.4981 estimate D2E/DX2 ! ! A71 A(4,13,8) 47.0143 estimate D2E/DX2 ! ! A72 A(4,13,12) 82.5342 estimate D2E/DX2 ! ! A73 A(4,13,15) 128.4653 estimate D2E/DX2 ! ! A74 A(7,13,8) 41.4762 estimate D2E/DX2 ! ! A75 A(7,13,12) 123.7938 estimate D2E/DX2 ! ! A76 A(7,13,15) 86.688 estimate D2E/DX2 ! ! A77 A(7,13,16) 80.5105 estimate D2E/DX2 ! ! A78 A(8,13,15) 85.0532 estimate D2E/DX2 ! ! A79 A(8,13,16) 118.7374 estimate D2E/DX2 ! ! A80 A(12,13,15) 120.0126 estimate D2E/DX2 ! ! A81 A(12,13,16) 119.7864 estimate D2E/DX2 ! ! A82 A(15,13,16) 115.0082 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.7401 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -14.3838 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -130.3768 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -110.8103 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 27.9528 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -167.6909 estimate D2E/DX2 ! ! D7 D(3,1,4,13) 76.3161 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 95.8826 estimate D2E/DX2 ! ! D9 D(10,1,4,5) -71.2267 estimate D2E/DX2 ! ! D10 D(10,1,4,6) 93.1296 estimate D2E/DX2 ! ! D11 D(10,1,4,13) -22.8634 estimate D2E/DX2 ! ! D12 D(10,1,4,16) -3.2969 estimate D2E/DX2 ! ! D13 D(12,1,4,5) -48.4287 estimate D2E/DX2 ! ! D14 D(12,1,4,6) 115.9276 estimate D2E/DX2 ! ! D15 D(12,1,4,13) -0.0654 estimate D2E/DX2 ! ! D16 D(12,1,4,16) 19.5011 estimate D2E/DX2 ! ! D17 D(2,1,12,5) 146.3887 estimate D2E/DX2 ! ! D18 D(2,1,12,8) 172.4373 estimate D2E/DX2 ! ! D19 D(2,1,12,13) 122.7884 estimate D2E/DX2 ! ! D20 D(2,1,12,14) -114.0175 estimate D2E/DX2 ! ! D21 D(4,1,12,5) 23.7323 estimate D2E/DX2 ! ! D22 D(4,1,12,8) 49.7809 estimate D2E/DX2 ! ! D23 D(4,1,12,13) 0.132 estimate D2E/DX2 ! ! D24 D(4,1,12,14) 123.3261 estimate D2E/DX2 ! ! D25 D(10,1,12,5) 177.3229 estimate D2E/DX2 ! ! D26 D(10,1,12,8) -156.6284 estimate D2E/DX2 ! ! D27 D(10,1,12,13) 153.7226 estimate D2E/DX2 ! ! D28 D(10,1,12,14) -83.0832 estimate D2E/DX2 ! ! D29 D(11,1,12,5) 119.1606 estimate D2E/DX2 ! ! D30 D(11,1,12,8) 145.2093 estimate D2E/DX2 ! ! D31 D(11,1,12,13) 95.5604 estimate D2E/DX2 ! ! D32 D(11,1,12,14) -141.2455 estimate D2E/DX2 ! ! D33 D(1,3,9,12) 115.7304 estimate D2E/DX2 ! ! D34 D(1,4,5,7) 178.6816 estimate D2E/DX2 ! ! D35 D(1,4,5,8) -28.0223 estimate D2E/DX2 ! ! D36 D(1,4,5,12) 48.4139 estimate D2E/DX2 ! ! D37 D(1,4,5,15) 71.0403 estimate D2E/DX2 ! ! D38 D(6,4,5,7) 14.327 estimate D2E/DX2 ! ! D39 D(6,4,5,8) 167.623 estimate D2E/DX2 ! ! D40 D(6,4,5,12) -115.9407 estimate D2E/DX2 ! ! D41 D(6,4,5,15) -93.3143 estimate D2E/DX2 ! ! D42 D(9,4,5,7) 130.2556 estimate D2E/DX2 ! ! D43 D(9,4,5,8) -76.4484 estimate D2E/DX2 ! ! D44 D(9,4,5,12) -0.0121 estimate D2E/DX2 ! ! D45 D(9,4,5,15) 22.6143 estimate D2E/DX2 ! ! D46 D(11,4,5,7) 110.6441 estimate D2E/DX2 ! ! D47 D(11,4,5,8) -96.0598 estimate D2E/DX2 ! ! D48 D(11,4,5,12) -19.6235 estimate D2E/DX2 ! ! D49 D(11,4,5,15) 3.0028 estimate D2E/DX2 ! ! D50 D(5,4,9,2) 153.6774 estimate D2E/DX2 ! ! D51 D(5,4,9,3) 95.5267 estimate D2E/DX2 ! ! D52 D(5,4,9,10) 122.7718 estimate D2E/DX2 ! ! D53 D(5,4,9,12) 0.0244 estimate D2E/DX2 ! ! D54 D(6,4,9,2) -83.201 estimate D2E/DX2 ! ! D55 D(6,4,9,3) -141.3517 estimate D2E/DX2 ! ! D56 D(6,4,9,10) -114.1065 estimate D2E/DX2 ! ! D57 D(6,4,9,12) 123.1461 estimate D2E/DX2 ! ! D58 D(13,4,9,2) 177.3244 estimate D2E/DX2 ! ! D59 D(13,4,9,3) 119.1737 estimate D2E/DX2 ! ! D60 D(13,4,9,10) 146.4189 estimate D2E/DX2 ! ! D61 D(13,4,9,12) 23.6715 estimate D2E/DX2 ! ! D62 D(16,4,9,2) -156.6235 estimate D2E/DX2 ! ! D63 D(16,4,9,3) 145.2258 estimate D2E/DX2 ! ! D64 D(16,4,9,10) 172.471 estimate D2E/DX2 ! ! D65 D(16,4,9,12) 49.7235 estimate D2E/DX2 ! ! D66 D(9,4,11,1) 54.2288 estimate D2E/DX2 ! ! D67 D(1,4,13,7) -153.7294 estimate D2E/DX2 ! ! D68 D(1,4,13,8) -95.5642 estimate D2E/DX2 ! ! D69 D(1,4,13,12) 0.132 estimate D2E/DX2 ! ! D70 D(1,4,13,15) -122.5638 estimate D2E/DX2 ! ! D71 D(6,4,13,7) 83.1509 estimate D2E/DX2 ! ! D72 D(6,4,13,8) 141.316 estimate D2E/DX2 ! ! D73 D(6,4,13,12) -122.9877 estimate D2E/DX2 ! ! D74 D(6,4,13,15) 114.3165 estimate D2E/DX2 ! ! D75 D(9,4,13,7) -177.5352 estimate D2E/DX2 ! ! D76 D(9,4,13,8) -119.37 estimate D2E/DX2 ! ! D77 D(9,4,13,12) -23.6738 estimate D2E/DX2 ! ! D78 D(9,4,13,15) -146.3696 estimate D2E/DX2 ! ! D79 D(11,4,13,7) 156.399 estimate D2E/DX2 ! ! D80 D(11,4,13,8) -145.4358 estimate D2E/DX2 ! ! D81 D(11,4,13,12) -49.7396 estimate D2E/DX2 ! ! D82 D(11,4,13,15) -172.4354 estimate D2E/DX2 ! ! D83 D(4,5,12,1) -23.7347 estimate D2E/DX2 ! ! D84 D(4,5,12,3) -49.797 estimate D2E/DX2 ! ! D85 D(4,5,12,9) 0.0244 estimate D2E/DX2 ! ! D86 D(4,5,12,14) -123.1747 estimate D2E/DX2 ! ! D87 D(7,5,12,1) -146.3391 estimate D2E/DX2 ! ! D88 D(7,5,12,3) -172.4013 estimate D2E/DX2 ! ! D89 D(7,5,12,9) -122.5799 estimate D2E/DX2 ! ! D90 D(7,5,12,14) 114.2209 estimate D2E/DX2 ! ! D91 D(15,5,12,1) -177.5354 estimate D2E/DX2 ! ! D92 D(15,5,12,3) 156.4024 estimate D2E/DX2 ! ! D93 D(15,5,12,9) -153.7763 estimate D2E/DX2 ! ! D94 D(15,5,12,14) 83.0246 estimate D2E/DX2 ! ! D95 D(16,5,12,1) -119.3553 estimate D2E/DX2 ! ! D96 D(16,5,12,3) -145.4176 estimate D2E/DX2 ! ! D97 D(16,5,12,9) -95.5962 estimate D2E/DX2 ! ! D98 D(16,5,12,14) 141.2047 estimate D2E/DX2 ! ! D99 D(13,5,16,4) 115.5408 estimate D2E/DX2 ! ! D100 D(5,8,12,13) 54.327 estimate D2E/DX2 ! ! D101 D(2,9,12,5) -22.7967 estimate D2E/DX2 ! ! D102 D(2,9,12,8) -3.2372 estimate D2E/DX2 ! ! D103 D(2,9,12,13) -71.0427 estimate D2E/DX2 ! ! D104 D(2,9,12,14) 93.4438 estimate D2E/DX2 ! ! D105 D(4,9,12,5) -0.0121 estimate D2E/DX2 ! ! D106 D(4,9,12,8) 19.5474 estimate D2E/DX2 ! ! D107 D(4,9,12,13) -48.2581 estimate D2E/DX2 ! ! D108 D(4,9,12,14) 116.2284 estimate D2E/DX2 ! ! D109 D(10,9,12,5) -130.5183 estimate D2E/DX2 ! ! D110 D(10,9,12,8) -110.9588 estimate D2E/DX2 ! ! D111 D(10,9,12,13) -178.7643 estimate D2E/DX2 ! ! D112 D(10,9,12,14) -14.2778 estimate D2E/DX2 ! ! D113 D(11,9,12,5) 76.2202 estimate D2E/DX2 ! ! D114 D(11,9,12,8) 95.7798 estimate D2E/DX2 ! ! D115 D(11,9,12,13) 27.9743 estimate D2E/DX2 ! ! D116 D(11,9,12,14) -167.5392 estimate D2E/DX2 ! ! D117 D(1,12,13,4) -0.0654 estimate D2E/DX2 ! ! D118 D(1,12,13,7) 22.5482 estimate D2E/DX2 ! ! D119 D(1,12,13,15) 130.3862 estimate D2E/DX2 ! ! D120 D(1,12,13,16) -76.3399 estimate D2E/DX2 ! ! D121 D(3,12,13,4) -19.6691 estimate D2E/DX2 ! ! D122 D(3,12,13,7) 2.9446 estimate D2E/DX2 ! ! D123 D(3,12,13,15) 110.7825 estimate D2E/DX2 ! ! D124 D(3,12,13,16) -95.9436 estimate D2E/DX2 ! ! D125 D(9,12,13,4) 48.2442 estimate D2E/DX2 ! ! D126 D(9,12,13,7) 70.8578 estimate D2E/DX2 ! ! D127 D(9,12,13,15) 178.6958 estimate D2E/DX2 ! ! D128 D(9,12,13,16) -28.0303 estimate D2E/DX2 ! ! D129 D(14,12,13,4) -116.2416 estimate D2E/DX2 ! ! D130 D(14,12,13,7) -93.6279 estimate D2E/DX2 ! ! D131 D(14,12,13,15) 14.21 estimate D2E/DX2 ! ! D132 D(14,12,13,16) 167.4839 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 1.070263 -1.208006 -0.254873 2 1 0 1.357718 -2.129475 0.216571 3 1 0 0.894969 -1.274122 -1.311257 4 6 0 1.440129 -0.000509 0.304671 5 6 0 1.071020 1.208013 -0.253082 6 1 0 1.803169 -0.001474 1.317565 7 1 0 1.358371 2.128471 0.220422 8 1 0 0.896825 1.276205 -1.309501 9 6 0 -1.069948 -1.207791 0.254419 10 1 0 -1.359408 -2.129178 -0.215976 11 1 0 -0.891817 -1.274065 1.310327 12 6 0 -1.441224 -0.000152 -0.304082 13 6 0 -1.070062 1.208301 0.252655 14 1 0 -1.809360 -0.000947 -1.315118 15 1 0 -1.358771 2.128854 -0.219836 16 1 0 -0.892758 1.276593 1.308553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.072869 1.811084 0.000000 4 C 1.381281 2.132381 2.128500 0.000000 5 C 2.416020 3.382543 2.704019 1.381252 0.000000 6 H 2.113156 2.437007 3.058621 1.075989 2.113252 7 H 3.382453 4.257948 3.760109 2.132215 1.074253 8 H 2.704372 3.760317 2.550328 2.128552 1.072854 9 C 2.199973 2.597017 2.513293 2.785774 3.267631 10 H 2.598725 2.751339 2.648203 3.555236 4.128583 11 H 2.510771 2.643565 3.172587 2.840996 3.529545 12 C 2.787275 3.555162 2.845207 2.944957 2.788124 13 C 3.267585 4.127489 3.531231 2.786572 2.200001 14 H 3.297475 4.111823 2.989044 3.630826 3.299408 15 H 4.127477 5.069825 4.225019 3.555718 2.598642 16 H 3.531428 4.225917 4.070076 2.842733 2.509947 6 7 8 9 10 6 H 0.000000 7 H 2.436850 0.000000 8 H 3.058660 1.811090 0.000000 9 C 3.292458 4.126565 3.533310 0.000000 10 H 4.108621 5.069945 4.228832 1.074250 0.000000 11 H 2.980351 4.222380 4.070211 1.072877 1.810927 12 C 3.627097 3.555823 2.847179 1.381362 2.132419 13 C 3.294396 2.597121 2.512685 2.416093 3.382618 14 H 4.470055 4.114223 2.992422 2.113445 2.437199 15 H 4.110933 2.752579 2.646146 3.382534 4.258034 16 H 2.983549 2.641459 3.171248 2.704582 3.760483 11 12 13 14 15 11 H 0.000000 12 C 2.128619 0.000000 13 C 2.704179 1.381331 0.000000 14 H 3.058705 1.075974 2.113471 0.000000 15 H 3.760226 2.132266 1.074252 2.436950 0.000000 16 H 2.550660 2.128729 1.072856 3.058745 1.810936 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 1.070263 -1.208006 -0.254873 2 1 0 1.357718 -2.129475 0.216571 3 1 0 0.894969 -1.274121 -1.311257 4 6 0 1.440129 -0.000509 0.304671 5 6 0 1.071020 1.208013 -0.253082 6 1 0 1.803169 -0.001474 1.317565 7 1 0 1.358371 2.128471 0.220422 8 1 0 0.896825 1.276205 -1.309501 9 6 0 -1.069948 -1.207791 0.254419 10 1 0 -1.359408 -2.129178 -0.215976 11 1 0 -0.891817 -1.274065 1.310327 12 6 0 -1.441224 -0.000152 -0.304082 13 6 0 -1.070062 1.208301 0.252655 14 1 0 -1.809360 -0.000947 -1.315118 15 1 0 -1.358771 2.128854 -0.219836 16 1 0 -0.892758 1.276593 1.308553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621031 3.6633029 2.3296668 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 227.7165161548 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) = -231.615184416 A.U. after 11 cycles Convg = 0.3771D-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 -- -11.17050 -11.16984 -11.16960 -11.16935 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08955 -1.03945 -0.94007 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74715 -0.65315 -0.63691 -0.60337 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51245 -0.50433 -0.49621 Alpha occ. eigenvalues -- -0.47962 -0.30273 -0.30052 Alpha virt. eigenvalues -- 0.15803 0.16891 0.28175 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31989 0.32732 0.32982 0.37696 0.38184 Alpha virt. eigenvalues -- 0.38744 0.38756 0.41745 0.53950 0.54004 Alpha virt. eigenvalues -- 0.58229 0.58637 0.87525 0.88101 0.88593 Alpha virt. eigenvalues -- 0.93199 0.98211 0.99656 1.06219 1.07155 Alpha virt. eigenvalues -- 1.07204 1.08349 1.11636 1.13280 1.18314 Alpha virt. eigenvalues -- 1.24283 1.30022 1.30352 1.31623 1.33883 Alpha virt. eigenvalues -- 1.34752 1.38114 1.40387 1.41094 1.43298 Alpha virt. eigenvalues -- 1.46195 1.51047 1.60808 1.64812 1.65606 Alpha virt. eigenvalues -- 1.75875 1.86372 1.97206 2.23384 2.26230 Alpha virt. eigenvalues -- 2.66219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304175 0.389708 0.397103 0.441201 -0.105995 -0.040920 2 H 0.389708 0.470924 -0.023584 -0.046139 0.003064 -0.002137 3 H 0.397103 -0.023584 0.469525 -0.051656 0.000591 0.002195 4 C 0.441201 -0.046139 -0.051656 5.273068 0.441285 0.405904 5 C -0.105995 0.003064 0.000591 0.441285 5.304146 -0.040896 6 H -0.040920 -0.002137 0.002195 0.405904 -0.040896 0.464220 7 H 0.003067 -0.000058 -0.000016 -0.046175 0.389722 -0.002142 8 H 0.000585 -0.000016 0.001810 -0.051641 0.397121 0.002194 9 C 0.096420 -0.006602 -0.011809 -0.036389 -0.016840 0.000128 10 H -0.006536 -0.000046 -0.000242 0.000515 0.000123 -0.000007 11 H -0.011950 -0.000247 0.000525 -0.003800 0.000324 0.000269 12 C -0.036195 0.000512 -0.003730 -0.038375 -0.036118 0.000026 13 C -0.016841 0.000124 0.000324 -0.036319 0.096269 0.000137 14 H 0.000127 -0.000007 0.000261 0.000023 0.000134 0.000003 15 H 0.000123 0.000000 -0.000005 0.000516 -0.006525 -0.000007 16 H 0.000322 -0.000005 0.000002 -0.003792 -0.011962 0.000266 7 8 9 10 11 12 1 C 0.003067 0.000585 0.096420 -0.006536 -0.011950 -0.036195 2 H -0.000058 -0.000016 -0.006602 -0.000046 -0.000247 0.000512 3 H -0.000016 0.001810 -0.011809 -0.000242 0.000525 -0.003730 4 C -0.046175 -0.051641 -0.036389 0.000515 -0.003800 -0.038375 5 C 0.389722 0.397121 -0.016840 0.000123 0.000324 -0.036118 6 H -0.002142 0.002194 0.000128 -0.000007 0.000269 0.000026 7 H 0.471008 -0.023592 0.000124 0.000000 -0.000005 0.000513 8 H -0.023592 0.469488 0.000321 -0.000005 0.000002 -0.003719 9 C 0.000124 0.000321 5.304137 0.389707 0.397156 0.441176 10 H 0.000000 -0.000005 0.389707 0.470953 -0.023614 -0.046116 11 H -0.000005 0.000002 0.397156 -0.023614 0.469686 -0.051669 12 C 0.000513 -0.003719 0.441176 -0.046116 -0.051669 5.272731 13 C -0.006590 -0.011814 -0.105934 0.003062 0.000604 0.441273 14 H -0.000007 0.000258 -0.040856 -0.002137 0.002192 0.405904 15 H -0.000047 -0.000246 0.003064 -0.000058 -0.000016 -0.046150 16 H -0.000250 0.000525 0.000599 -0.000016 0.001806 -0.051643 13 14 15 16 1 C -0.016841 0.000127 0.000123 0.000322 2 H 0.000124 -0.000007 0.000000 -0.000005 3 H 0.000324 0.000261 -0.000005 0.000002 4 C -0.036319 0.000023 0.000516 -0.003792 5 C 0.096269 0.000134 -0.006525 -0.011962 6 H 0.000137 0.000003 -0.000007 0.000266 7 H -0.006590 -0.000007 -0.000047 -0.000250 8 H -0.011814 0.000258 -0.000246 0.000525 9 C -0.105934 -0.040856 0.003064 0.000599 10 H 0.003062 -0.002137 -0.000058 -0.000016 11 H 0.000604 0.002192 -0.000016 0.001806 12 C 0.441273 0.405904 -0.046150 -0.051643 13 C 5.304103 -0.040843 0.389723 0.397173 14 H -0.040843 0.464013 -0.002140 0.002190 15 H 0.389723 -0.002140 0.471021 -0.023618 16 H 0.397173 0.002190 -0.023618 0.469636 Mulliken atomic charges: 1 1 C -0.414392 2 H 0.214511 3 H 0.218708 4 C -0.248226 5 C -0.414445 6 H 0.210767 7 H 0.214449 8 H 0.218729 9 C -0.414403 10 H 0.214416 11 H 0.218737 12 C -0.248420 13 C -0.414449 14 H 0.210885 15 H 0.214366 16 H 0.218767 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018827 4 C -0.037459 5 C 0.018733 9 C 0.018750 12 C -0.037535 13 C 0.018683 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.7067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0014 Z= 0.0003 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9632 YY= -35.6241 ZZ= -36.6134 XY= 0.0015 XZ= 1.9180 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2297 YY= 3.1094 ZZ= 2.1202 XY= 0.0015 XZ= 1.9180 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0476 YYY= -0.0094 ZZZ= 0.0011 XYY= -0.0006 XXY= -0.0098 XXZ= -0.0399 XZZ= 0.0158 YZZ= 0.0056 YYZ= 0.0052 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9017 YYYY= -307.8042 ZZZZ= -87.0588 XXXY= 0.0109 XXXZ= 13.6606 YYYX= 0.0040 YYYZ= -0.0021 ZZZX= 2.6109 ZZZY= -0.0007 XXYY= -116.4294 XXZZ= -78.7588 YYZZ= -68.7528 XXYZ= -0.0017 YYXZ= 4.1446 ZZXY= 0.0007 N-N= 2.277165161548D+02 E-N=-9.937063966494D+02 KE= 2.311161889453D+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 -0.011040579 0.000024962 0.002635528 2 1 0.000012268 -0.000015814 -0.000031823 3 1 -0.000007250 -0.000026364 -0.000020077 4 6 0.000086272 -0.000011242 -0.000037665 5 6 -0.011002893 -0.000020560 0.002584649 6 1 -0.000021602 0.000010296 0.000013779 7 1 0.000008439 0.000021493 -0.000053353 8 1 -0.000005680 0.000012876 -0.000029070 9 6 0.010994690 0.000045930 -0.002607392 10 1 0.000030195 -0.000019888 0.000002293 11 1 -0.000062046 -0.000011988 0.000012817 12 6 -0.000068342 0.000002182 0.000094915 13 6 0.010991338 -0.000036915 -0.002565474 14 1 0.000148880 0.000003080 -0.000052546 15 1 0.000018009 0.000027949 0.000026588 16 1 -0.000081697 -0.000005997 0.000026833 ------------------------------------------------------------------- Cartesian Forces: Max 0.011040579 RMS 0.003265131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002330617 RMS 0.000462586 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006928 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 1.069990 -1.208051 -0.254845 2 1 0 1.357598 -2.129611 0.216640 3 1 0 0.894842 -1.274190 -1.311333 4 6 0 1.440063 -0.000472 0.304699 5 6 0 1.071018 1.208075 -0.253085 6 1 0 1.803109 -0.001442 1.317591 7 1 0 1.358389 2.128530 0.220410 8 1 0 0.896834 1.276263 -1.309520 9 6 0 -1.069675 -1.207829 0.254395 10 1 0 -1.359289 -2.129309 -0.216043 11 1 0 -0.891684 -1.274149 1.310402 12 6 0 -1.441160 -0.000113 -0.304110 13 6 0 -1.070061 1.208365 0.252657 14 1 0 -1.809302 -0.000914 -1.315145 15 1 0 -1.358789 2.128914 -0.219826 16 1 0 -0.892769 1.276650 1.308570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074378 0.000000 3 H 1.072948 1.811240 0.000000 4 C 1.381409 2.132554 2.128658 0.000000 5 C 2.416127 3.382738 2.704175 1.381269 0.000000 6 H 2.113274 2.437145 3.058771 1.075989 2.113271 7 H 3.382576 4.258143 3.760268 2.132235 1.074252 8 H 2.704466 3.760511 2.550454 2.128580 1.072867 9 C 2.199430 2.596682 2.513013 2.785503 3.267521 10 H 2.598388 2.751125 2.648018 3.555206 4.128667 11 H 2.510485 2.643369 3.172566 2.840904 3.529608 12 C 2.787009 3.555136 2.845115 2.944843 2.788075 13 C 3.267483 4.127579 3.531287 2.786525 2.199999 14 H 3.297232 4.111809 2.988920 3.630739 3.299374 15 H 4.127413 5.069941 4.225087 3.555698 2.598657 16 H 3.531350 4.226000 4.070163 2.842693 2.509966 6 7 8 9 10 6 H 0.000000 7 H 2.436877 0.000000 8 H 3.058689 1.811099 0.000000 9 C 3.292210 4.126493 3.533228 0.000000 10 H 4.108602 5.070055 4.228912 1.074390 0.000000 11 H 2.980226 4.222457 4.070306 1.072954 1.811074 12 C 3.627010 3.555801 2.847139 1.381488 2.132589 13 C 3.294363 2.597136 2.512704 2.416195 3.382809 14 H 4.469990 4.114211 2.992388 2.113562 2.437335 15 H 4.110922 2.752611 2.646183 3.382651 4.258225 16 H 2.983515 2.641496 3.171288 2.704666 3.760670 11 12 13 14 15 11 H 0.000000 12 C 2.128789 0.000000 13 C 2.704352 1.381348 0.000000 14 H 3.058864 1.075974 2.113489 0.000000 15 H 3.760402 2.132286 1.074251 2.436976 0.000000 16 H 2.550800 2.128754 1.072869 3.058771 1.810945 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 1.070001 -1.208055 -0.254845 2 1 0 1.357617 -2.129612 0.216640 3 1 0 0.894854 -1.274195 -1.311333 4 6 0 1.440063 -0.000472 0.304699 5 6 0 1.071008 1.208072 -0.253086 6 1 0 1.803110 -0.001439 1.317591 7 1 0 1.358370 2.128530 0.220410 8 1 0 0.896823 1.276258 -1.309520 9 6 0 -1.069664 -1.207851 0.254395 10 1 0 -1.359270 -2.129334 -0.216043 11 1 0 -0.891672 -1.274170 1.310402 12 6 0 -1.441160 -0.000138 -0.304110 13 6 0 -1.070072 1.208342 0.252657 14 1 0 -1.809302 -0.000943 -1.315145 15 1 0 -1.358808 2.128889 -0.219826 16 1 0 -0.892780 1.276629 1.308569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617207 3.6638117 2.3297918 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 227.7156883492 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) = -231.615196041 A.U. after 8 cycles Convg = 0.4290D-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 -0.011060301 -0.000015836 0.002656582 2 1 -0.000012362 0.000069522 -0.000078243 3 1 0.000012024 -0.000021794 0.000035809 4 6 0.000067348 0.000019662 -0.000090232 5 6 -0.010921727 -0.000095551 0.002592448 6 1 -0.000023346 0.000006970 0.000012052 7 1 0.000005139 0.000021507 -0.000049206 8 1 -0.000013962 0.000011618 -0.000016245 9 6 0.011013704 -0.000003416 -0.002631455 10 1 0.000055635 0.000067265 0.000048856 11 1 -0.000081974 -0.000004469 -0.000041707 12 6 -0.000048992 0.000035596 0.000148469 13 6 0.010910216 -0.000111736 -0.002573447 14 1 0.000150595 -0.000000857 -0.000050598 15 1 0.000021274 0.000028316 0.000022483 16 1 -0.000073271 -0.000006796 0.000014433 ------------------------------------------------------------------- Cartesian Forces: Max 0.011060301 RMS 0.003257694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002319160 RMS 0.000459369 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006933 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 1.070262 -1.208070 -0.254874 2 1 0 1.357736 -2.129536 0.216561 3 1 0 0.894980 -1.274178 -1.311273 4 6 0 1.440064 -0.000549 0.304699 5 6 0 1.070747 1.208051 -0.253059 6 1 0 1.803111 -0.001508 1.317591 7 1 0 1.358252 2.128602 0.220489 8 1 0 0.896691 1.276289 -1.309577 9 6 0 -1.069946 -1.207853 0.254422 10 1 0 -1.359426 -2.129238 -0.215963 11 1 0 -0.891827 -1.274123 1.310345 12 6 0 -1.441159 -0.000189 -0.304110 13 6 0 -1.069789 1.208347 0.252628 14 1 0 -1.809300 -0.000979 -1.315145 15 1 0 -1.358651 2.128990 -0.219905 16 1 0 -0.892631 1.276662 1.308629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.072881 1.811093 0.000000 4 C 1.381298 2.132401 2.128525 0.000000 5 C 2.416121 3.382660 2.704103 1.381377 0.000000 6 H 2.113175 2.437033 3.058647 1.075989 2.113369 7 H 3.382645 4.258139 3.760296 2.132385 1.074393 8 H 2.704545 3.760493 2.550469 2.128722 1.072932 9 C 2.199971 2.597032 2.513312 2.785725 3.267521 10 H 2.598739 2.751372 2.648240 3.555215 4.128512 11 H 2.510790 2.643602 3.172627 2.840956 3.529464 12 C 2.787227 3.555142 2.845166 2.944843 2.787853 13 C 3.267483 4.127425 3.531152 2.786306 2.199458 14 H 3.297441 4.111812 2.989010 3.630739 3.299159 15 H 4.127567 5.069941 4.225102 3.555693 2.598307 16 H 3.531485 4.225985 4.070163 2.842642 2.509667 6 7 8 9 10 6 H 0.000000 7 H 2.436985 0.000000 8 H 3.058819 1.811237 0.000000 9 C 3.292424 4.126649 3.533372 0.000000 10 H 4.108608 5.070055 4.228909 1.074249 0.000000 11 H 2.980317 4.222461 4.070306 1.072890 1.810936 12 C 3.627011 3.555793 2.847087 1.381379 2.132439 13 C 3.294153 2.596784 2.512399 2.416200 3.382741 14 H 4.469990 4.114204 2.992296 2.113464 2.437226 15 H 4.110918 2.752365 2.645950 3.382729 4.258229 16 H 2.983425 2.641274 3.171227 2.704738 3.760642 11 12 13 14 15 11 H 0.000000 12 C 2.128647 0.000000 13 C 2.704272 1.381460 0.000000 14 H 3.058733 1.075974 2.113589 0.000000 15 H 3.760421 2.132440 1.074390 2.437089 0.000000 16 H 2.550785 2.128887 1.072935 3.058895 1.811092 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 1.070272 -1.208048 -0.254874 2 1 0 1.357754 -2.129511 0.216561 3 1 0 0.894991 -1.274158 -1.311273 4 6 0 1.440064 -0.000523 0.304699 5 6 0 1.070736 1.208073 -0.253058 6 1 0 1.803111 -0.001479 1.317591 7 1 0 1.358234 2.128626 0.220489 8 1 0 0.896680 1.276310 -1.309577 9 6 0 -1.069936 -1.207849 0.254422 10 1 0 -1.359407 -2.129236 -0.215963 11 1 0 -0.891816 -1.274117 1.310345 12 6 0 -1.441159 -0.000189 -0.304110 13 6 0 -1.069800 1.208350 0.252629 14 1 0 -1.809300 -0.000982 -1.315145 15 1 0 -1.358669 2.128991 -0.219905 16 1 0 -0.892642 1.276667 1.308629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617199 3.6638119 2.3297918 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 227.7156817910 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) = -231.615196005 A.U. after 7 cycles Convg = 0.8854D-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 -0.010959453 0.000099800 0.002643622 2 1 0.000008923 -0.000016165 -0.000027722 3 1 -0.000015639 -0.000025589 -0.000007713 4 6 0.000067241 -0.000044621 -0.000091225 5 6 -0.011022311 0.000028793 0.002607971 6 1 -0.000023298 0.000014183 0.000011828 7 1 -0.000016684 -0.000065473 -0.000100097 8 1 0.000014081 0.000005202 0.000026075 9 6 0.010913471 0.000120792 -0.002615128 10 1 0.000033465 -0.000019883 -0.000001851 11 1 -0.000053786 -0.000010795 0.000000022 12 6 -0.000048975 -0.000028017 0.000147800 13 6 0.011010598 0.000003525 -0.002587764 14 1 0.000150578 0.000006532 -0.000050797 15 1 0.000042962 -0.000057591 0.000073237 16 1 -0.000101174 -0.000010693 -0.000028257 ------------------------------------------------------------------- Cartesian Forces: Max 0.011022311 RMS 0.003257680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311954 RMS 0.000459372 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 0.01790 0.01863 0.02070 Eigenvalues --- 0.02534 0.03353 0.03815 0.03852 0.03917 Eigenvalues --- 0.04144 0.04219 0.04424 0.04911 0.04929 Eigenvalues --- 0.05009 0.05094 0.05633 0.05877 0.06215 Eigenvalues --- 0.06552 0.06583 0.06710 0.09453 0.10018 Eigenvalues --- 0.10140 0.10419 0.12327 0.25419 0.25488 Eigenvalues --- 0.25766 0.26711 0.27797 0.28259 0.28827 Eigenvalues --- 0.28835 0.32188 0.32757 0.33113 0.33524 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R5 R23 R21 1 -0.31179 0.31169 0.23748 -0.23742 -0.23720 R8 R25 R6 R9 R22 1 0.23674 -0.16379 0.16332 0.16076 -0.16026 RFO step: Lambda0=3.797097312D-09 Lambda=-5.00305912D-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)= 0.00854065 RMS(Int)= 0.00010939 Iteration 2 RMS(Cart)= 0.00007575 RMS(Int)= 0.00007504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00058 0.00000 0.00066 0.00060 2.03063 R2 2.02743 0.00040 0.00000 0.00083 0.00085 2.02828 R3 2.61024 0.00063 0.00000 0.00296 0.00284 2.61308 R4 4.15735 -0.00233 0.00000 -0.10191 -0.10192 4.05543 R5 4.91088 -0.00139 0.00000 -0.07401 -0.07398 4.83690 R6 4.74467 -0.00112 0.00000 -0.05939 -0.05941 4.68526 R7 5.26719 -0.00136 0.00000 -0.07037 -0.07032 5.19687 R8 4.90765 -0.00136 0.00000 -0.07357 -0.07354 4.83411 R9 4.74943 -0.00111 0.00000 -0.05875 -0.05875 4.69069 R10 5.37666 -0.00057 0.00000 -0.03462 -0.03461 5.34205 R11 2.61019 0.00062 0.00000 0.00283 0.00271 2.61290 R12 2.03333 0.00001 0.00000 -0.00123 -0.00123 2.03209 R13 5.26435 -0.00137 0.00000 -0.07075 -0.07071 5.19364 R14 5.36870 -0.00054 0.00000 -0.03488 -0.03488 5.33383 R15 5.26586 -0.00134 0.00000 -0.07030 -0.07025 5.19561 R16 5.37199 -0.00054 0.00000 -0.03414 -0.03414 5.33785 R17 2.03004 0.00059 0.00000 0.00069 0.00064 2.03069 R18 2.02740 0.00040 0.00000 0.00086 0.00087 2.02827 R19 5.26879 -0.00138 0.00000 -0.07096 -0.07092 5.19787 R20 4.15740 -0.00232 0.00000 -0.10201 -0.10201 4.05539 R21 4.91072 -0.00137 0.00000 -0.07378 -0.07375 4.83697 R22 4.74311 -0.00108 0.00000 -0.05828 -0.05828 4.68483 R23 4.90785 -0.00137 0.00000 -0.07392 -0.07389 4.83396 R24 5.38039 -0.00057 0.00000 -0.03531 -0.03531 5.34508 R25 4.74829 -0.00113 0.00000 -0.05962 -0.05963 4.68865 R26 2.03004 0.00061 0.00000 0.00069 0.00065 2.03068 R27 2.02744 0.00038 0.00000 0.00086 0.00087 2.02832 R28 2.61040 0.00060 0.00000 0.00274 0.00262 2.61302 R29 2.61034 0.00062 0.00000 0.00306 0.00294 2.61328 R30 2.03330 0.00000 0.00000 -0.00125 -0.00125 2.03205 R31 2.03004 0.00059 0.00000 0.00067 0.00062 2.03066 R32 2.02740 0.00038 0.00000 0.00084 0.00086 2.02826 A1 2.00753 -0.00012 0.00000 -0.00649 -0.00685 2.00068 A2 2.09490 -0.00018 0.00000 -0.00794 -0.00808 2.08682 A3 1.51031 0.00015 0.00000 0.00921 0.00920 1.51951 A4 1.48364 0.00010 0.00000 0.00485 0.00484 1.48848 A5 2.24028 0.00052 0.00000 0.01845 0.01853 2.25881 A6 2.09035 -0.00008 0.00000 -0.00237 -0.00267 2.08768 A7 1.41024 0.00027 0.00000 0.01208 0.01206 1.42230 A8 2.07660 0.00063 0.00000 0.02362 0.02364 2.10024 A9 2.15815 0.00037 0.00000 0.01405 0.01411 2.17226 A10 1.44003 -0.00001 0.00000 0.00303 0.00300 1.44303 A11 0.72381 0.00035 0.00000 0.00914 0.00917 0.73298 A12 0.81129 0.00041 0.00000 0.01082 0.01091 0.82220 A13 0.82066 0.00040 0.00000 0.01193 0.01200 0.83267 A14 2.12908 -0.00014 0.00000 -0.00485 -0.00500 2.12409 A15 2.06110 0.00002 0.00000 0.00006 0.00003 2.06114 A16 1.70162 0.00000 0.00000 -0.00301 -0.00298 1.69863 A17 1.89235 0.00001 0.00000 -0.00353 -0.00358 1.88877 A18 2.06130 0.00003 0.00000 -0.00003 -0.00005 2.06125 A19 1.70229 -0.00001 0.00000 -0.00329 -0.00326 1.69903 A20 1.89211 0.00002 0.00000 -0.00338 -0.00342 1.88869 A21 1.89716 0.00005 0.00000 0.00125 0.00124 1.89841 A22 1.51409 -0.00008 0.00000 -0.00238 -0.00236 1.51172 A23 1.89853 0.00005 0.00000 0.00110 0.00109 1.89962 A24 1.51563 -0.00008 0.00000 -0.00246 -0.00244 1.51319 A25 0.89694 0.00043 0.00000 0.01267 0.01276 0.90969 A26 1.00230 0.00041 0.00000 0.01192 0.01195 1.01425 A27 1.00233 0.00043 0.00000 0.01229 0.01233 1.01466 A28 0.93077 0.00033 0.00000 0.00960 0.00958 0.94035 A29 2.09465 -0.00019 0.00000 -0.00805 -0.00819 2.08646 A30 2.09050 -0.00001 0.00000 -0.00138 -0.00165 2.08885 A31 1.43945 0.00000 0.00000 0.00326 0.00324 1.44269 A32 2.15885 0.00038 0.00000 0.01431 0.01438 2.17323 A33 2.00754 -0.00017 0.00000 -0.00726 -0.00762 1.99992 A34 2.24001 0.00052 0.00000 0.01844 0.01851 2.25853 A35 1.51161 0.00014 0.00000 0.00906 0.00904 1.52064 A36 1.48231 0.00011 0.00000 0.00512 0.00512 1.48743 A37 1.40834 0.00024 0.00000 0.01139 0.01134 1.41968 A38 2.07587 0.00061 0.00000 0.02303 0.02302 2.09890 A39 0.81107 0.00041 0.00000 0.01094 0.01102 0.82210 A40 0.82063 0.00039 0.00000 0.01173 0.01179 0.83242 A41 0.72394 0.00035 0.00000 0.00922 0.00925 0.73319 A42 0.72383 0.00035 0.00000 0.00922 0.00925 0.73308 A43 0.81178 0.00041 0.00000 0.01091 0.01100 0.82278 A44 1.51186 0.00014 0.00000 0.00900 0.00898 1.52084 A45 1.40728 0.00025 0.00000 0.01141 0.01136 1.41865 A46 2.15991 0.00038 0.00000 0.01427 0.01434 2.17425 A47 0.82063 0.00040 0.00000 0.01171 0.01177 0.83240 A48 1.48594 0.00009 0.00000 0.00501 0.00501 1.49094 A49 2.07336 0.00063 0.00000 0.02310 0.02310 2.09645 A50 2.24259 0.00050 0.00000 0.01833 0.01841 2.26100 A51 1.44103 0.00000 0.00000 0.00320 0.00317 1.44420 A52 2.00723 -0.00016 0.00000 -0.00724 -0.00760 1.99963 A53 2.09483 -0.00019 0.00000 -0.00806 -0.00820 2.08663 A54 2.09041 -0.00002 0.00000 -0.00136 -0.00163 2.08878 A55 0.89638 0.00044 0.00000 0.01268 0.01277 0.90915 A56 1.00104 0.00045 0.00000 0.01231 0.01235 1.01339 A57 1.70105 0.00001 0.00000 -0.00301 -0.00298 1.69807 A58 1.90134 0.00003 0.00000 0.00098 0.00098 1.90232 A59 1.00113 0.00042 0.00000 0.01196 0.01198 1.01311 A60 0.92911 0.00035 0.00000 0.00965 0.00963 0.93874 A61 1.88995 0.00003 0.00000 -0.00346 -0.00351 1.88644 A62 1.51875 -0.00010 0.00000 -0.00258 -0.00256 1.51619 A63 1.70041 0.00000 0.00000 -0.00318 -0.00315 1.69726 A64 1.90265 0.00003 0.00000 0.00102 0.00101 1.90366 A65 1.89017 0.00004 0.00000 -0.00330 -0.00334 1.88683 A66 1.52025 -0.00011 0.00000 -0.00260 -0.00258 1.51767 A67 2.12898 -0.00014 0.00000 -0.00486 -0.00501 2.12397 A68 2.06147 0.00003 0.00000 0.00000 -0.00003 2.06145 A69 2.06156 0.00002 0.00000 0.00007 0.00005 2.06161 A70 0.81154 0.00041 0.00000 0.01084 0.01092 0.82247 A71 0.82056 0.00041 0.00000 0.01194 0.01201 0.83257 A72 1.44049 -0.00001 0.00000 0.00299 0.00296 1.44346 A73 2.24214 0.00051 0.00000 0.01841 0.01849 2.26063 A74 0.72390 0.00034 0.00000 0.00914 0.00917 0.73307 A75 2.16061 0.00036 0.00000 0.01398 0.01404 2.17465 A76 1.51299 0.00014 0.00000 0.00913 0.00912 1.52211 A77 1.40517 0.00030 0.00000 0.01236 0.01234 1.41751 A78 1.48446 0.00008 0.00000 0.00483 0.00482 1.48927 A79 2.07236 0.00065 0.00000 0.02387 0.02389 2.09625 A80 2.09462 -0.00018 0.00000 -0.00801 -0.00814 2.08648 A81 2.09067 -0.00009 0.00000 -0.00239 -0.00268 2.08798 A82 2.00727 -0.00011 0.00000 -0.00649 -0.00685 2.00042 D1 -3.11960 -0.00011 0.00000 -0.00184 -0.00181 -3.12141 D2 -0.25104 -0.00049 0.00000 -0.02215 -0.02210 -0.27315 D3 -2.27550 -0.00056 0.00000 -0.02151 -0.02147 -2.29698 D4 -1.93400 -0.00041 0.00000 -0.01718 -0.01713 -1.95114 D5 0.48787 0.00083 0.00000 0.04056 0.04052 0.52838 D6 -2.92676 0.00045 0.00000 0.02026 0.02022 -2.90654 D7 1.33197 0.00038 0.00000 0.02089 0.02085 1.35282 D8 1.67347 0.00053 0.00000 0.02522 0.02519 1.69866 D9 -1.24314 0.00026 0.00000 0.01601 0.01597 -1.22717 D10 1.62542 -0.00012 0.00000 -0.00429 -0.00432 1.62110 D11 -0.39904 -0.00019 0.00000 -0.00366 -0.00369 -0.40273 D12 -0.05754 -0.00004 0.00000 0.00067 0.00065 -0.05689 D13 -0.84524 0.00045 0.00000 0.01970 0.01969 -0.82555 D14 2.02332 0.00008 0.00000 -0.00061 -0.00060 2.02272 D15 -0.00114 0.00000 0.00000 0.00003 0.00003 -0.00111 D16 0.34036 0.00016 0.00000 0.00436 0.00437 0.34473 D17 2.55496 -0.00014 0.00000 -0.00584 -0.00591 2.54906 D18 3.00960 -0.00011 0.00000 -0.00514 -0.00521 3.00439 D19 2.14306 -0.00007 0.00000 -0.00152 -0.00154 2.14152 D20 -1.98998 -0.00003 0.00000 -0.00256 -0.00259 -1.99257 D21 0.41421 -0.00007 0.00000 -0.00441 -0.00446 0.40975 D22 0.86884 -0.00004 0.00000 -0.00370 -0.00375 0.86509 D23 0.00230 0.00000 0.00000 -0.00009 -0.00009 0.00222 D24 2.15245 0.00004 0.00000 -0.00113 -0.00114 2.15131 D25 3.09487 0.00002 0.00000 0.00098 0.00096 3.09583 D26 -2.73368 0.00005 0.00000 0.00169 0.00166 -2.73202 D27 2.68297 0.00008 0.00000 0.00530 0.00533 2.68830 D28 -1.45008 0.00012 0.00000 0.00426 0.00428 -1.44580 D29 2.07975 -0.00007 0.00000 -0.00053 -0.00055 2.07919 D30 2.53438 -0.00004 0.00000 0.00017 0.00015 2.53453 D31 1.66784 0.00000 0.00000 0.00379 0.00382 1.67166 D32 -2.46520 0.00004 0.00000 0.00275 0.00276 -2.46243 D33 2.01988 0.00006 0.00000 -0.00023 -0.00016 2.01972 D34 3.11858 0.00011 0.00000 0.00203 0.00200 3.12058 D35 -0.48908 -0.00083 0.00000 -0.04026 -0.04022 -0.52931 D36 0.84498 -0.00045 0.00000 -0.01960 -0.01960 0.82539 D37 1.23989 -0.00024 0.00000 -0.01574 -0.01570 1.22419 D38 0.25005 0.00049 0.00000 0.02232 0.02228 0.27233 D39 2.92557 -0.00045 0.00000 -0.01996 -0.01994 2.90563 D40 -2.02355 -0.00007 0.00000 0.00069 0.00069 -2.02286 D41 -1.62864 0.00014 0.00000 0.00455 0.00458 -1.62406 D42 2.27339 0.00056 0.00000 0.02165 0.02161 2.29500 D43 -1.33428 -0.00038 0.00000 -0.02063 -0.02061 -1.35488 D44 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D45 0.39469 0.00021 0.00000 0.00388 0.00392 0.39861 D46 1.93110 0.00042 0.00000 0.01751 0.01747 1.94857 D47 -1.67656 -0.00052 0.00000 -0.02478 -0.02476 -1.70131 D48 -0.34250 -0.00014 0.00000 -0.00412 -0.00413 -0.34662 D49 0.05241 0.00007 0.00000 -0.00026 -0.00023 0.05218 D50 2.68218 0.00007 0.00000 0.00533 0.00535 2.68753 D51 1.66726 -0.00002 0.00000 0.00362 0.00364 1.67089 D52 2.14277 -0.00007 0.00000 -0.00145 -0.00147 2.14131 D53 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00038 D54 -1.45213 0.00012 0.00000 0.00415 0.00417 -1.44796 D55 -2.46705 0.00003 0.00000 0.00244 0.00245 -2.46460 D56 -1.99153 -0.00002 0.00000 -0.00262 -0.00265 -1.99419 D57 2.14930 0.00005 0.00000 -0.00122 -0.00123 2.14807 D58 3.09489 0.00001 0.00000 0.00101 0.00098 3.09588 D59 2.07997 -0.00009 0.00000 -0.00070 -0.00073 2.07925 D60 2.55549 -0.00014 0.00000 -0.00577 -0.00583 2.54966 D61 0.41315 -0.00007 0.00000 -0.00437 -0.00441 0.40873 D62 -2.73360 0.00005 0.00000 0.00185 0.00183 -2.73177 D63 2.53467 -0.00005 0.00000 0.00014 0.00011 2.53478 D64 3.01019 -0.00010 0.00000 -0.00492 -0.00499 3.00519 D65 0.86784 -0.00003 0.00000 -0.00352 -0.00357 0.86427 D66 0.94647 -0.00033 0.00000 -0.01094 -0.01112 0.93535 D67 -2.68308 -0.00008 0.00000 -0.00531 -0.00534 -2.68842 D68 -1.66791 0.00000 0.00000 -0.00381 -0.00384 -1.67175 D69 0.00230 0.00000 0.00000 -0.00009 -0.00009 0.00222 D70 -2.13914 0.00006 0.00000 0.00142 0.00145 -2.13770 D71 1.45126 -0.00013 0.00000 -0.00431 -0.00432 1.44693 D72 2.46643 -0.00005 0.00000 -0.00281 -0.00282 2.46361 D73 -2.14654 -0.00005 0.00000 0.00091 0.00093 -2.14561 D74 1.99520 0.00001 0.00000 0.00243 0.00246 1.99766 D75 -3.09857 0.00000 0.00000 -0.00081 -0.00079 -3.09937 D76 -2.08340 0.00007 0.00000 0.00068 0.00071 -2.08269 D77 -0.41319 0.00007 0.00000 0.00441 0.00446 -0.40873 D78 -2.55463 0.00014 0.00000 0.00592 0.00599 -2.54864 D79 2.72968 -0.00003 0.00000 -0.00154 -0.00152 2.72816 D80 -2.53833 0.00004 0.00000 -0.00005 -0.00002 -2.53835 D81 -0.86812 0.00004 0.00000 0.00368 0.00373 -0.86439 D82 -3.00956 0.00011 0.00000 0.00519 0.00526 -3.00430 D83 -0.41425 0.00007 0.00000 0.00440 0.00445 -0.40980 D84 -0.86912 0.00003 0.00000 0.00357 0.00362 -0.86550 D85 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00038 D86 -2.14980 -0.00004 0.00000 0.00115 0.00116 -2.14864 D87 -2.55410 0.00014 0.00000 0.00581 0.00588 -2.54822 D88 -3.00897 0.00010 0.00000 0.00498 0.00505 -3.00392 D89 -2.13942 0.00007 0.00000 0.00137 0.00139 -2.13804 D90 1.99353 0.00003 0.00000 0.00256 0.00259 1.99613 D91 -3.09858 0.00000 0.00000 -0.00085 -0.00083 -3.09940 D92 2.72974 -0.00004 0.00000 -0.00168 -0.00165 2.72808 D93 -2.68390 -0.00007 0.00000 -0.00530 -0.00532 -2.68922 D94 1.44905 -0.00012 0.00000 -0.00410 -0.00411 1.44494 D95 -2.08314 0.00009 0.00000 0.00083 0.00086 -2.08229 D96 -2.53802 0.00005 0.00000 0.00000 0.00003 -2.53799 D97 -1.66847 0.00002 0.00000 -0.00362 -0.00364 -1.67211 D98 2.46449 -0.00002 0.00000 -0.00242 -0.00243 2.46206 D99 2.01657 0.00007 0.00000 -0.00009 -0.00003 2.01654 D100 0.94819 -0.00033 0.00000 -0.01104 -0.01122 0.93697 D101 -0.39788 -0.00021 0.00000 -0.00378 -0.00381 -0.40169 D102 -0.05650 -0.00006 0.00000 0.00038 0.00035 -0.05615 D103 -1.23993 0.00023 0.00000 0.01571 0.01567 -1.22426 D104 1.63090 -0.00016 0.00000 -0.00465 -0.00468 1.62622 D105 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D106 0.34117 0.00015 0.00000 0.00418 0.00418 0.34535 D107 -0.84226 0.00043 0.00000 0.01951 0.01950 -0.82276 D108 2.02857 0.00005 0.00000 -0.00085 -0.00084 2.02772 D109 -2.27797 -0.00055 0.00000 -0.02144 -0.02140 -2.29938 D110 -1.93660 -0.00040 0.00000 -0.01729 -0.01724 -1.95384 D111 -3.12002 -0.00011 0.00000 -0.00195 -0.00192 -3.12195 D112 -0.24919 -0.00050 0.00000 -0.02231 -0.02227 -0.27146 D113 1.33029 0.00039 0.00000 0.02075 0.02073 1.35102 D114 1.67167 0.00054 0.00000 0.02491 0.02489 1.69656 D115 0.48824 0.00083 0.00000 0.04024 0.04021 0.52845 D116 -2.92411 0.00044 0.00000 0.01988 0.01986 -2.90425 D117 -0.00114 0.00000 0.00000 0.00003 0.00003 -0.00111 D118 0.39354 0.00020 0.00000 0.00377 0.00381 0.39735 D119 2.27567 0.00055 0.00000 0.02146 0.02142 2.29709 D120 -1.33238 -0.00039 0.00000 -0.02107 -0.02103 -1.35341 D121 -0.34329 -0.00016 0.00000 -0.00426 -0.00427 -0.34756 D122 0.05139 0.00004 0.00000 -0.00051 -0.00049 0.05090 D123 1.93352 0.00039 0.00000 0.01717 0.01712 1.95064 D124 -1.67453 -0.00054 0.00000 -0.02536 -0.02533 -1.69986 D125 0.84202 -0.00044 0.00000 -0.01957 -0.01956 0.82246 D126 1.23670 -0.00024 0.00000 -0.01583 -0.01579 1.22092 D127 3.11883 0.00011 0.00000 0.00186 0.00183 3.12066 D128 -0.48922 -0.00083 0.00000 -0.04067 -0.04062 -0.52984 D129 -2.02880 -0.00005 0.00000 0.00080 0.00079 -2.02800 D130 -1.63412 0.00014 0.00000 0.00455 0.00457 -1.62954 D131 0.24801 0.00050 0.00000 0.02223 0.02219 0.27020 D132 2.92315 -0.00044 0.00000 -0.02029 -0.02026 2.90289 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.050885 0.001800 NO RMS Displacement 0.008537 0.001200 NO Predicted change in Energy=-2.045764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043403 -1.207804 -0.251193 2 1 0 1.343940 -2.126411 0.218404 3 1 0 0.885274 -1.277794 -1.310491 4 6 0 1.425662 -0.000606 0.304360 5 6 0 1.044093 1.207424 -0.249616 6 1 0 1.789334 -0.001411 1.316334 7 1 0 1.344678 2.125085 0.221870 8 1 0 0.886537 1.280277 -1.308801 9 6 0 -1.043087 -1.207203 0.250849 10 1 0 -1.345671 -2.125755 -0.217608 11 1 0 -0.881703 -1.278209 1.309608 12 6 0 -1.426705 -0.000054 -0.303789 13 6 0 -1.043176 1.208095 0.249079 14 1 0 -1.795284 -0.000924 -1.313961 15 1 0 -1.344931 2.125799 -0.221541 16 1 0 -0.883249 1.280208 1.307955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074562 0.000000 3 H 1.073320 1.807773 0.000000 4 C 1.382783 2.129112 2.128609 0.000000 5 C 2.415228 3.379853 2.706841 1.382686 0.000000 6 H 2.113986 2.432993 3.057236 1.075337 2.113969 7 H 3.379749 4.251498 3.760156 2.128832 1.074594 8 H 2.708078 3.761263 2.558072 2.129227 1.073315 9 C 2.146039 2.558103 2.482205 2.748356 3.230667 10 H 2.559577 2.724723 2.624985 3.531147 4.101472 11 H 2.479332 2.619859 3.160242 2.822539 3.509735 12 C 2.750065 3.531367 2.826892 2.916479 2.750597 13 C 3.231200 4.101000 3.511527 2.749396 2.146017 14 H 3.262542 4.089079 2.969142 3.604645 3.264200 15 H 4.100966 5.050235 4.212371 3.531906 2.559617 16 H 3.511855 4.213377 4.065379 2.824669 2.479107 6 7 8 9 10 6 H 0.000000 7 H 2.432603 0.000000 8 H 3.057630 1.807359 0.000000 9 C 3.257576 4.099562 3.513334 0.000000 10 H 4.085838 5.049828 4.215982 1.074591 0.000000 11 H 2.960523 4.209793 4.065537 1.073339 1.807205 12 C 3.601071 3.531728 2.828496 1.382749 2.128989 13 C 3.259610 2.558019 2.481128 2.415299 3.379919 14 H 4.446116 4.091217 2.972149 2.114129 2.432909 15 H 4.088240 2.725915 2.622307 3.379817 4.251555 16 H 2.964003 2.618599 3.159043 2.707440 3.760553 11 12 13 14 15 11 H 0.000000 12 C 2.129262 0.000000 13 C 2.707859 1.382889 0.000000 14 H 3.057646 1.075314 2.114353 0.000000 15 H 3.761152 2.129014 1.074579 2.432930 0.000000 16 H 2.558417 2.128881 1.073310 3.057376 1.807632 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 1.043670 -1.206726 -0.255219 2 1 0 1.346917 -2.125056 0.213177 3 1 0 0.881601 -1.276814 -1.313915 4 6 0 1.426803 0.000826 0.298960 5 6 0 1.041911 1.208500 -0.253489 6 1 0 1.794306 0.000329 1.309549 7 1 0 1.343347 2.126439 0.216914 8 1 0 0.880270 1.281258 -1.312065 9 6 0 -1.040903 -1.208278 0.254722 10 1 0 -1.344325 -2.127108 -0.212645 11 1 0 -0.875438 -1.279183 1.312858 12 6 0 -1.427846 -0.001486 -0.298381 13 6 0 -1.043454 1.207019 0.253108 14 1 0 -1.800248 -0.002669 -1.307150 15 1 0 -1.347922 2.124444 -0.216307 16 1 0 -0.879591 1.279230 1.311375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685143 3.7768785 2.3747250 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 228.9755122686 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) = -231.617175653 A.U. after 11 cycles Convg = 0.7390D-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 -0.007857146 -0.000256041 0.002218378 2 1 -0.000391280 -0.000325772 0.000091268 3 1 -0.000454844 0.000158430 0.000094182 4 6 0.000828991 -0.000080734 -0.000508201 5 6 -0.007879808 0.000501997 0.002188946 6 1 0.000116662 0.000012083 0.000444452 7 1 -0.000389008 0.000316334 0.000101364 8 1 -0.000407134 -0.000290797 0.000077892 9 6 0.007840870 -0.000490970 -0.002189932 10 1 0.000431149 -0.000317005 -0.000152962 11 1 0.000338905 0.000288504 -0.000097664 12 6 -0.000786802 0.000103731 0.000569233 13 6 0.007822439 0.000232652 -0.002171270 14 1 0.000001625 0.000002602 -0.000484841 15 1 0.000423752 0.000336430 -0.000093913 16 1 0.000361627 -0.000191446 -0.000086932 ------------------------------------------------------------------- Cartesian Forces: Max 0.007879808 RMS 0.002374799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001752946 RMS 0.000360860 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02322 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02490 0.03322 0.03787 0.03818 0.03951 Eigenvalues --- 0.04165 0.04200 0.04437 0.04927 0.04942 Eigenvalues --- 0.04964 0.05133 0.05666 0.05907 0.06188 Eigenvalues --- 0.06625 0.06644 0.06729 0.09490 0.10111 Eigenvalues --- 0.10155 0.10462 0.12444 0.25181 0.25300 Eigenvalues --- 0.25510 0.26570 0.27521 0.28012 0.28540 Eigenvalues --- 0.28638 0.32049 0.32614 0.32926 0.33390 Eigenvalues --- 0.36484 0.36488 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31231 0.31214 -0.23719 0.23717 -0.23695 R8 R25 R6 R9 R22 1 0.23641 -0.16388 0.16335 0.16077 -0.16035 RFO step: Lambda0=3.797543478D-10 Lambda=-3.02455937D-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)= 0.00858190 RMS(Int)= 0.00010131 Iteration 2 RMS(Cart)= 0.00007262 RMS(Int)= 0.00006741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00063 0.00000 0.00134 0.00127 2.03189 R2 2.02828 0.00034 0.00000 0.00136 0.00131 2.02960 R3 2.61308 0.00075 0.00000 0.00466 0.00455 2.61763 R4 4.05543 -0.00175 0.00000 -0.10060 -0.10063 3.95479 R5 4.83690 -0.00111 0.00000 -0.07493 -0.07491 4.76199 R6 4.68526 -0.00099 0.00000 -0.06475 -0.06473 4.62053 R7 5.19687 -0.00074 0.00000 -0.06514 -0.06511 5.13176 R8 4.83411 -0.00110 0.00000 -0.07471 -0.07468 4.75943 R9 4.69069 -0.00100 0.00000 -0.06461 -0.06459 4.62610 R10 5.34205 -0.00043 0.00000 -0.03804 -0.03799 5.30406 R11 2.61290 0.00080 0.00000 0.00469 0.00457 2.61747 R12 2.03209 0.00046 0.00000 0.00069 0.00069 2.03279 R13 5.19364 -0.00072 0.00000 -0.06498 -0.06495 5.12869 R14 5.33383 -0.00042 0.00000 -0.03805 -0.03801 5.29582 R15 5.19561 -0.00072 0.00000 -0.06494 -0.06491 5.13069 R16 5.33785 -0.00040 0.00000 -0.03727 -0.03722 5.30063 R17 2.03069 0.00062 0.00000 0.00133 0.00126 2.03195 R18 2.02827 0.00031 0.00000 0.00136 0.00131 2.02958 R19 5.19787 -0.00074 0.00000 -0.06537 -0.06535 5.13253 R20 4.05539 -0.00175 0.00000 -0.10059 -0.10063 3.95476 R21 4.83697 -0.00111 0.00000 -0.07495 -0.07492 4.76205 R22 4.68483 -0.00097 0.00000 -0.06381 -0.06379 4.62105 R23 4.83396 -0.00109 0.00000 -0.07464 -0.07462 4.75934 R24 5.34508 -0.00045 0.00000 -0.03897 -0.03893 5.30616 R25 4.68865 -0.00100 0.00000 -0.06506 -0.06504 4.62361 R26 2.03068 0.00063 0.00000 0.00133 0.00126 2.03194 R27 2.02832 0.00029 0.00000 0.00135 0.00131 2.02963 R28 2.61302 0.00078 0.00000 0.00466 0.00454 2.61756 R29 2.61328 0.00073 0.00000 0.00468 0.00456 2.61784 R30 2.03205 0.00045 0.00000 0.00069 0.00069 2.03274 R31 2.03066 0.00064 0.00000 0.00134 0.00126 2.03192 R32 2.02826 0.00032 0.00000 0.00136 0.00133 2.02959 A1 2.00068 -0.00001 0.00000 -0.00589 -0.00616 1.99451 A2 2.08682 -0.00005 0.00000 -0.00557 -0.00573 2.08109 A3 1.51951 -0.00006 0.00000 0.00591 0.00587 1.52538 A4 1.48848 0.00003 0.00000 0.00461 0.00457 1.49306 A5 2.25881 0.00032 0.00000 0.01672 0.01679 2.27560 A6 2.08768 -0.00017 0.00000 -0.00499 -0.00521 2.08247 A7 1.42230 0.00012 0.00000 0.00939 0.00936 1.43166 A8 2.10024 0.00041 0.00000 0.02063 0.02069 2.12093 A9 2.17226 0.00040 0.00000 0.01622 0.01631 2.18857 A10 1.44303 0.00000 0.00000 0.00398 0.00395 1.44698 A11 0.73298 0.00035 0.00000 0.01041 0.01047 0.74345 A12 0.82220 0.00041 0.00000 0.01180 0.01190 0.83409 A13 0.83267 0.00031 0.00000 0.01158 0.01167 0.84433 A14 2.12409 -0.00009 0.00000 -0.00472 -0.00491 2.11917 A15 2.06114 0.00000 0.00000 -0.00049 -0.00051 2.06063 A16 1.69863 -0.00001 0.00000 -0.00398 -0.00396 1.69468 A17 1.88877 -0.00004 0.00000 -0.00505 -0.00509 1.88368 A18 2.06125 0.00000 0.00000 -0.00064 -0.00067 2.06058 A19 1.69903 0.00000 0.00000 -0.00408 -0.00405 1.69497 A20 1.88869 -0.00004 0.00000 -0.00499 -0.00502 1.88367 A21 1.89841 0.00006 0.00000 0.00171 0.00170 1.90011 A22 1.51172 -0.00004 0.00000 -0.00197 -0.00196 1.50977 A23 1.89962 0.00006 0.00000 0.00154 0.00153 1.90116 A24 1.51319 -0.00004 0.00000 -0.00209 -0.00207 1.51111 A25 0.90969 0.00040 0.00000 0.01270 0.01277 0.92246 A26 1.01425 0.00035 0.00000 0.01176 0.01179 1.02603 A27 1.01466 0.00035 0.00000 0.01184 0.01188 1.02654 A28 0.94035 0.00025 0.00000 0.00881 0.00880 0.94915 A29 2.08646 -0.00005 0.00000 -0.00550 -0.00566 2.08080 A30 2.08885 -0.00020 0.00000 -0.00499 -0.00518 2.08367 A31 1.44269 0.00000 0.00000 0.00406 0.00404 1.44673 A32 2.17323 0.00039 0.00000 0.01624 0.01634 2.18957 A33 1.99992 0.00002 0.00000 -0.00586 -0.00615 1.99378 A34 2.25853 0.00032 0.00000 0.01680 0.01687 2.27540 A35 1.52064 -0.00005 0.00000 0.00588 0.00584 1.52649 A36 1.48743 0.00003 0.00000 0.00482 0.00479 1.49222 A37 1.41968 0.00014 0.00000 0.00917 0.00913 1.42881 A38 2.09890 0.00042 0.00000 0.02025 0.02031 2.11920 A39 0.82210 0.00040 0.00000 0.01181 0.01190 0.83400 A40 0.83242 0.00031 0.00000 0.01153 0.01160 0.84402 A41 0.73319 0.00035 0.00000 0.01035 0.01041 0.74360 A42 0.73308 0.00035 0.00000 0.01037 0.01044 0.74352 A43 0.82278 0.00040 0.00000 0.01177 0.01187 0.83464 A44 1.52084 -0.00006 0.00000 0.00580 0.00576 1.52661 A45 1.41865 0.00015 0.00000 0.00926 0.00922 1.42787 A46 2.17425 0.00038 0.00000 0.01614 0.01624 2.19049 A47 0.83240 0.00032 0.00000 0.01154 0.01161 0.84401 A48 1.49094 0.00001 0.00000 0.00456 0.00454 1.49548 A49 2.09645 0.00044 0.00000 0.02046 0.02051 2.11697 A50 2.26100 0.00031 0.00000 0.01661 0.01668 2.27768 A51 1.44420 -0.00001 0.00000 0.00392 0.00390 1.44810 A52 1.99963 0.00002 0.00000 -0.00588 -0.00617 1.99346 A53 2.08663 -0.00005 0.00000 -0.00549 -0.00565 2.08098 A54 2.08878 -0.00020 0.00000 -0.00495 -0.00514 2.08365 A55 0.90915 0.00040 0.00000 0.01274 0.01281 0.92196 A56 1.01339 0.00036 0.00000 0.01191 0.01195 1.02534 A57 1.69807 0.00000 0.00000 -0.00390 -0.00388 1.69419 A58 1.90232 0.00004 0.00000 0.00131 0.00131 1.90363 A59 1.01311 0.00037 0.00000 0.01186 0.01189 1.02500 A60 0.93874 0.00027 0.00000 0.00893 0.00892 0.94767 A61 1.88644 -0.00001 0.00000 -0.00482 -0.00486 1.88158 A62 1.51619 -0.00007 0.00000 -0.00234 -0.00232 1.51387 A63 1.69726 0.00001 0.00000 -0.00390 -0.00388 1.69338 A64 1.90366 0.00003 0.00000 0.00129 0.00129 1.90495 A65 1.88683 -0.00002 0.00000 -0.00484 -0.00487 1.88196 A66 1.51767 -0.00007 0.00000 -0.00241 -0.00240 1.51527 A67 2.12397 -0.00009 0.00000 -0.00470 -0.00489 2.11908 A68 2.06145 -0.00001 0.00000 -0.00062 -0.00065 2.06080 A69 2.06161 -0.00001 0.00000 -0.00051 -0.00053 2.06107 A70 0.82247 0.00041 0.00000 0.01177 0.01187 0.83434 A71 0.83257 0.00031 0.00000 0.01157 0.01165 0.84422 A72 1.44346 0.00000 0.00000 0.00391 0.00388 1.44733 A73 2.26063 0.00031 0.00000 0.01658 0.01665 2.27728 A74 0.73307 0.00035 0.00000 0.01041 0.01047 0.74353 A75 2.17465 0.00039 0.00000 0.01602 0.01611 2.19076 A76 1.52211 -0.00007 0.00000 0.00573 0.00570 1.52780 A77 1.41751 0.00015 0.00000 0.00987 0.00984 1.42735 A78 1.48927 0.00002 0.00000 0.00455 0.00452 1.49379 A79 2.09625 0.00043 0.00000 0.02106 0.02113 2.11738 A80 2.08648 -0.00005 0.00000 -0.00559 -0.00574 2.08074 A81 2.08798 -0.00019 0.00000 -0.00504 -0.00526 2.08272 A82 2.00042 0.00000 0.00000 -0.00589 -0.00617 1.99426 D1 -3.12141 0.00008 0.00000 0.00125 0.00125 -3.12016 D2 -0.27315 -0.00030 0.00000 -0.02162 -0.02159 -0.29474 D3 -2.29698 -0.00037 0.00000 -0.02066 -0.02064 -2.31762 D4 -1.95114 -0.00024 0.00000 -0.01604 -0.01601 -1.96715 D5 0.52838 0.00059 0.00000 0.03890 0.03882 0.56720 D6 -2.90654 0.00021 0.00000 0.01603 0.01598 -2.89056 D7 1.35282 0.00015 0.00000 0.01699 0.01693 1.36975 D8 1.69866 0.00028 0.00000 0.02161 0.02156 1.72022 D9 -1.22717 0.00027 0.00000 0.01827 0.01824 -1.20893 D10 1.62110 -0.00011 0.00000 -0.00460 -0.00460 1.61650 D11 -0.40273 -0.00017 0.00000 -0.00364 -0.00365 -0.40638 D12 -0.05689 -0.00004 0.00000 0.00098 0.00098 -0.05591 D13 -0.82555 0.00044 0.00000 0.02198 0.02196 -0.80359 D14 2.02272 0.00006 0.00000 -0.00089 -0.00088 2.02183 D15 -0.00111 0.00000 0.00000 0.00007 0.00007 -0.00104 D16 0.34473 0.00013 0.00000 0.00469 0.00470 0.34942 D17 2.54906 -0.00004 0.00000 -0.00333 -0.00337 2.54568 D18 3.00439 -0.00002 0.00000 -0.00223 -0.00226 3.00213 D19 2.14152 0.00005 0.00000 0.00211 0.00212 2.14365 D20 -1.99257 0.00006 0.00000 0.00011 0.00010 -1.99247 D21 0.40975 -0.00009 0.00000 -0.00561 -0.00566 0.40409 D22 0.86509 -0.00008 0.00000 -0.00451 -0.00456 0.86053 D23 0.00222 0.00000 0.00000 -0.00017 -0.00017 0.00205 D24 2.15131 0.00001 0.00000 -0.00217 -0.00219 2.14912 D25 3.09583 0.00002 0.00000 0.00094 0.00094 3.09677 D26 -2.73202 0.00004 0.00000 0.00204 0.00205 -2.72997 D27 2.68830 0.00012 0.00000 0.00638 0.00644 2.69473 D28 -1.44580 0.00012 0.00000 0.00438 0.00442 -1.44138 D29 2.07919 -0.00012 0.00000 -0.00219 -0.00222 2.07697 D30 2.53453 -0.00010 0.00000 -0.00109 -0.00111 2.53342 D31 1.67166 -0.00003 0.00000 0.00325 0.00328 1.67493 D32 -2.46243 -0.00002 0.00000 0.00124 0.00125 -2.46118 D33 2.01972 0.00012 0.00000 0.00160 0.00165 2.02136 D34 3.12058 -0.00008 0.00000 -0.00105 -0.00105 3.11953 D35 -0.52931 -0.00059 0.00000 -0.03849 -0.03842 -0.56772 D36 0.82539 -0.00044 0.00000 -0.02194 -0.02192 0.80347 D37 1.22419 -0.00027 0.00000 -0.01815 -0.01811 1.20608 D38 0.27233 0.00030 0.00000 0.02180 0.02177 0.29410 D39 2.90563 -0.00021 0.00000 -0.01565 -0.01560 2.89003 D40 -2.02286 -0.00006 0.00000 0.00091 0.00090 -2.02197 D41 -1.62406 0.00011 0.00000 0.00470 0.00471 -1.61935 D42 2.29500 0.00036 0.00000 0.02092 0.02090 2.31590 D43 -1.35488 -0.00014 0.00000 -0.01653 -0.01647 -1.37136 D44 -0.00019 0.00000 0.00000 0.00003 0.00002 -0.00017 D45 0.39861 0.00017 0.00000 0.00382 0.00384 0.40245 D46 1.94857 0.00023 0.00000 0.01634 0.01631 1.96488 D47 -1.70131 -0.00027 0.00000 -0.02111 -0.02106 -1.72237 D48 -0.34662 -0.00013 0.00000 -0.00455 -0.00456 -0.35118 D49 0.05218 0.00004 0.00000 -0.00076 -0.00075 0.05143 D50 2.68753 0.00012 0.00000 0.00651 0.00657 2.69410 D51 1.67089 -0.00003 0.00000 0.00339 0.00341 1.67430 D52 2.14131 0.00005 0.00000 0.00233 0.00234 2.14365 D53 0.00038 0.00000 0.00000 -0.00006 -0.00005 0.00033 D54 -1.44796 0.00013 0.00000 0.00444 0.00448 -1.44349 D55 -2.46460 -0.00001 0.00000 0.00131 0.00132 -2.46328 D56 -1.99419 0.00006 0.00000 0.00025 0.00025 -1.99394 D57 2.14807 0.00001 0.00000 -0.00213 -0.00215 2.14593 D58 3.09588 0.00001 0.00000 0.00101 0.00101 3.09689 D59 2.07925 -0.00013 0.00000 -0.00211 -0.00215 2.07710 D60 2.54966 -0.00005 0.00000 -0.00317 -0.00322 2.54644 D61 0.40873 -0.00010 0.00000 -0.00556 -0.00561 0.40312 D62 -2.73177 0.00004 0.00000 0.00209 0.00210 -2.72967 D63 2.53478 -0.00011 0.00000 -0.00104 -0.00106 2.53372 D64 3.00519 -0.00003 0.00000 -0.00209 -0.00213 3.00306 D65 0.86427 -0.00008 0.00000 -0.00448 -0.00453 0.85974 D66 0.93535 -0.00037 0.00000 -0.01224 -0.01239 0.92295 D67 -2.68842 -0.00011 0.00000 -0.00641 -0.00646 -2.69489 D68 -1.67175 0.00003 0.00000 -0.00325 -0.00328 -1.67503 D69 0.00222 0.00000 0.00000 -0.00017 -0.00017 0.00205 D70 -2.13770 -0.00006 0.00000 -0.00237 -0.00237 -2.14007 D71 1.44693 -0.00013 0.00000 -0.00448 -0.00452 1.44241 D72 2.46361 0.00001 0.00000 -0.00133 -0.00134 2.46226 D73 -2.14561 -0.00002 0.00000 0.00175 0.00177 -2.14384 D74 1.99766 -0.00008 0.00000 -0.00044 -0.00043 1.99722 D75 -3.09937 -0.00001 0.00000 -0.00068 -0.00068 -3.10005 D76 -2.08269 0.00012 0.00000 0.00248 0.00250 -2.08019 D77 -0.40873 0.00009 0.00000 0.00556 0.00561 -0.40311 D78 -2.54864 0.00004 0.00000 0.00337 0.00341 -2.54523 D79 2.72816 -0.00003 0.00000 -0.00178 -0.00179 2.72637 D80 -2.53835 0.00011 0.00000 0.00138 0.00140 -2.53696 D81 -0.86439 0.00008 0.00000 0.00446 0.00451 -0.85988 D82 -3.00430 0.00002 0.00000 0.00226 0.00230 -3.00200 D83 -0.40980 0.00010 0.00000 0.00562 0.00567 -0.40413 D84 -0.86550 0.00008 0.00000 0.00456 0.00460 -0.86090 D85 0.00038 0.00000 0.00000 -0.00006 -0.00005 0.00033 D86 -2.14864 -0.00001 0.00000 0.00209 0.00211 -2.14653 D87 -2.54822 0.00005 0.00000 0.00317 0.00321 -2.54501 D88 -3.00392 0.00003 0.00000 0.00210 0.00214 -3.00178 D89 -2.13804 -0.00005 0.00000 -0.00251 -0.00252 -2.14055 D90 1.99613 -0.00006 0.00000 -0.00036 -0.00035 1.99577 D91 -3.09940 -0.00001 0.00000 -0.00076 -0.00076 -3.10016 D92 2.72808 -0.00003 0.00000 -0.00182 -0.00183 2.72625 D93 -2.68922 -0.00012 0.00000 -0.00644 -0.00649 -2.69571 D94 1.44494 -0.00013 0.00000 -0.00429 -0.00432 1.44062 D95 -2.08229 0.00013 0.00000 0.00231 0.00234 -2.07995 D96 -2.53799 0.00011 0.00000 0.00125 0.00127 -2.53672 D97 -1.67211 0.00003 0.00000 -0.00336 -0.00339 -1.67550 D98 2.46206 0.00002 0.00000 -0.00121 -0.00122 2.46083 D99 2.01654 0.00014 0.00000 0.00186 0.00191 2.01845 D100 0.93697 -0.00036 0.00000 -0.01237 -0.01252 0.92444 D101 -0.40169 -0.00017 0.00000 -0.00363 -0.00364 -0.40533 D102 -0.05615 -0.00003 0.00000 0.00102 0.00101 -0.05514 D103 -1.22426 0.00026 0.00000 0.01806 0.01802 -1.20624 D104 1.62622 -0.00013 0.00000 -0.00490 -0.00490 1.62132 D105 -0.00019 0.00000 0.00000 0.00003 0.00002 -0.00017 D106 0.34535 0.00014 0.00000 0.00467 0.00467 0.35002 D107 -0.82276 0.00043 0.00000 0.02171 0.02169 -0.80107 D108 2.02772 0.00004 0.00000 -0.00124 -0.00123 2.02649 D109 -2.29938 -0.00035 0.00000 -0.02056 -0.02054 -2.31992 D110 -1.95384 -0.00021 0.00000 -0.01592 -0.01589 -1.96973 D111 -3.12195 0.00008 0.00000 0.00113 0.00112 -3.12082 D112 -0.27146 -0.00031 0.00000 -0.02183 -0.02180 -0.29326 D113 1.35102 0.00015 0.00000 0.01680 0.01675 1.36777 D114 1.69656 0.00029 0.00000 0.02145 0.02140 1.71796 D115 0.52845 0.00058 0.00000 0.03849 0.03841 0.56687 D116 -2.90425 0.00019 0.00000 0.01553 0.01549 -2.88876 D117 -0.00111 0.00000 0.00000 0.00007 0.00007 -0.00104 D118 0.39735 0.00018 0.00000 0.00390 0.00392 0.40126 D119 2.29709 0.00036 0.00000 0.02057 0.02055 2.31764 D120 -1.35341 -0.00016 0.00000 -0.01717 -0.01711 -1.37052 D121 -0.34756 -0.00013 0.00000 -0.00450 -0.00451 -0.35207 D122 0.05090 0.00005 0.00000 -0.00067 -0.00066 0.05024 D123 1.95064 0.00022 0.00000 0.01600 0.01597 1.96662 D124 -1.69986 -0.00029 0.00000 -0.02174 -0.02169 -1.72155 D125 0.82246 -0.00043 0.00000 -0.02171 -0.02169 0.80076 D126 1.22092 -0.00025 0.00000 -0.01788 -0.01784 1.20307 D127 3.12066 -0.00008 0.00000 -0.00121 -0.00121 3.11945 D128 -0.52984 -0.00059 0.00000 -0.03895 -0.03887 -0.56871 D129 -2.02800 -0.00004 0.00000 0.00127 0.00126 -2.02675 D130 -1.62954 0.00013 0.00000 0.00510 0.00510 -1.62444 D131 0.27020 0.00031 0.00000 0.02176 0.02174 0.29194 D132 2.90289 -0.00020 0.00000 -0.01598 -0.01593 2.88696 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049658 0.001800 NO RMS Displacement 0.008579 0.001200 NO Predicted change in Energy=-1.377878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017142 -1.208292 -0.246391 2 1 0 1.328300 -2.125609 0.220335 3 1 0 0.873018 -1.279863 -1.308284 4 6 0 1.413229 -0.000631 0.304444 5 6 0 1.017815 1.207829 -0.244908 6 1 0 1.777751 -0.001312 1.316503 7 1 0 1.329141 2.124271 0.223488 8 1 0 0.873871 1.282118 -1.306629 9 6 0 -1.016888 -1.207621 0.246024 10 1 0 -1.330027 -2.124894 -0.219525 11 1 0 -0.869382 -1.280226 1.307398 12 6 0 -1.414154 0.000024 -0.303901 13 6 0 -1.016935 1.208576 0.244444 14 1 0 -1.783218 -0.000823 -1.314284 15 1 0 -1.329206 2.125038 -0.223255 16 1 0 -0.871343 1.282133 1.305998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075231 0.000000 3 H 1.074016 1.805338 0.000000 4 C 1.385190 2.128338 2.128181 0.000000 5 C 2.416122 3.380039 2.709307 1.385105 0.000000 6 H 2.116120 2.432330 3.056589 1.075704 2.116017 7 H 3.379956 4.249881 3.760651 2.128105 1.075259 8 H 2.710493 3.761745 2.561981 2.128828 1.074007 9 C 2.092786 2.518584 2.448027 2.713984 3.196159 10 H 2.519938 2.694472 2.598631 3.508916 4.076770 11 H 2.445078 2.593488 3.142889 2.802427 3.487347 12 C 2.715610 3.509159 2.806787 2.892089 2.716017 13 C 3.196818 4.076457 3.489300 2.715047 2.092767 14 H 3.231160 4.068331 2.948147 3.582953 3.232676 15 H 4.076393 5.032605 4.197670 3.509685 2.519971 16 H 3.489772 4.198786 4.054761 2.804971 2.445353 6 7 8 9 10 6 H 0.000000 7 H 2.431879 0.000000 8 H 3.056962 1.804924 0.000000 9 C 3.226625 4.075029 3.490631 0.000000 10 H 4.065374 5.032180 4.200796 1.075259 0.000000 11 H 2.939901 4.195112 4.054340 1.074031 1.804758 12 C 3.579660 3.509448 2.807897 1.385152 2.128256 13 C 3.228531 2.518533 2.446709 2.416198 3.380136 14 H 4.427363 4.070325 2.950613 2.116173 2.432192 15 H 4.067604 2.695624 2.595720 3.379998 4.249934 16 H 2.943645 2.592905 3.141909 2.709908 3.761043 11 12 13 14 15 11 H 0.000000 12 C 2.128874 0.000000 13 C 2.710310 1.385303 0.000000 14 H 3.056990 1.075678 2.116476 0.000000 15 H 3.761671 2.128240 1.075248 2.432234 0.000000 16 H 2.562360 2.128431 1.074013 3.056693 1.805199 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 1.017043 -1.206455 -0.255630 2 1 0 1.334058 -2.123224 0.208224 3 1 0 0.863454 -1.278256 -1.316180 4 6 0 1.415919 0.001902 0.291655 5 6 0 1.013380 1.209664 -0.254046 6 1 0 1.789576 0.001849 1.300377 7 1 0 1.327277 2.126651 0.211556 8 1 0 0.859709 1.283722 -1.314420 9 6 0 -1.012450 -1.209460 0.255154 10 1 0 -1.328134 -2.127282 -0.207586 11 1 0 -0.855224 -1.281829 1.315147 12 6 0 -1.416845 -0.002516 -0.291105 13 6 0 -1.016861 1.206733 0.253681 14 1 0 -1.795026 -0.004001 -1.298110 15 1 0 -1.334997 2.122645 -0.211136 16 1 0 -0.861811 1.280522 1.313878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712122 3.8907867 2.4171513 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 230.1567983066 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) = -231.618528073 A.U. after 9 cycles Convg = 0.9738D-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 -0.004614671 0.000135285 0.001324757 2 1 -0.000614898 -0.000231576 0.000122503 3 1 -0.000563891 0.000125682 0.000311019 4 6 0.001581638 -0.000058674 -0.000042130 5 6 -0.004670123 0.000110258 0.001300258 6 1 0.000106345 0.000002306 0.000177271 7 1 -0.000611822 0.000221188 0.000136999 8 1 -0.000489708 -0.000258623 0.000288143 9 6 0.004625283 -0.000106691 -0.001289221 10 1 0.000653123 -0.000219548 -0.000190752 11 1 0.000419710 0.000258859 -0.000307261 12 6 -0.001534831 0.000085934 0.000096201 13 6 0.004582326 -0.000159791 -0.001277262 14 1 0.000004038 0.000009318 -0.000217445 15 1 0.000648899 0.000242148 -0.000126496 16 1 0.000478580 -0.000156074 -0.000306581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004670123 RMS 0.001448223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001010707 RMS 0.000225426 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02312 0.00600 0.01761 0.01880 0.02050 Eigenvalues --- 0.02447 0.03287 0.03755 0.03775 0.03980 Eigenvalues --- 0.04176 0.04185 0.04439 0.04921 0.04936 Eigenvalues --- 0.04961 0.05162 0.05710 0.05936 0.06161 Eigenvalues --- 0.06700 0.06713 0.06757 0.09538 0.10175 Eigenvalues --- 0.10207 0.10507 0.12580 0.24977 0.25117 Eigenvalues --- 0.25278 0.26419 0.27265 0.27780 0.28275 Eigenvalues --- 0.28457 0.31913 0.32484 0.32734 0.33253 Eigenvalues --- 0.36484 0.36488 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31298 0.31279 -0.23694 0.23689 -0.23668 R8 R25 R6 R9 R22 1 0.23613 -0.16387 0.16335 0.16076 -0.16037 RFO step: Lambda0=5.176898146D-11 Lambda=-1.32807304D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.00871678 RMS(Int)= 0.00010025 Iteration 2 RMS(Cart)= 0.00007053 RMS(Int)= 0.00006650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03189 0.00036 0.00000 0.00084 0.00074 2.03264 R2 2.02960 0.00013 0.00000 0.00080 0.00073 2.03032 R3 2.61763 0.00039 0.00000 0.00478 0.00470 2.62233 R4 3.95479 -0.00101 0.00000 -0.09879 -0.09884 3.85595 R5 4.76199 -0.00076 0.00000 -0.07650 -0.07648 4.68552 R6 4.62053 -0.00074 0.00000 -0.06859 -0.06856 4.55196 R7 5.13176 -0.00029 0.00000 -0.06043 -0.06041 5.07135 R8 4.75943 -0.00076 0.00000 -0.07632 -0.07629 4.68314 R9 4.62610 -0.00076 0.00000 -0.06917 -0.06914 4.55697 R10 5.30406 -0.00029 0.00000 -0.04026 -0.04020 5.26386 R11 2.61747 0.00043 0.00000 0.00488 0.00479 2.62226 R12 2.03279 0.00020 0.00000 0.00043 0.00043 2.03322 R13 5.12869 -0.00026 0.00000 -0.05978 -0.05977 5.06891 R14 5.29582 -0.00028 0.00000 -0.03949 -0.03942 5.25640 R15 5.13069 -0.00027 0.00000 -0.06010 -0.06008 5.07061 R16 5.30063 -0.00027 0.00000 -0.03917 -0.03911 5.26152 R17 2.03195 0.00035 0.00000 0.00080 0.00070 2.03265 R18 2.02958 0.00010 0.00000 0.00080 0.00073 2.03031 R19 5.13253 -0.00028 0.00000 -0.06043 -0.06042 5.07211 R20 3.95476 -0.00101 0.00000 -0.09876 -0.09881 3.85595 R21 4.76205 -0.00078 0.00000 -0.07671 -0.07668 4.68538 R22 4.62105 -0.00074 0.00000 -0.06804 -0.06802 4.55303 R23 4.75934 -0.00074 0.00000 -0.07605 -0.07602 4.68331 R24 5.30616 -0.00031 0.00000 -0.04108 -0.04101 5.26514 R25 4.62361 -0.00075 0.00000 -0.06911 -0.06908 4.55453 R26 2.03194 0.00036 0.00000 0.00080 0.00070 2.03265 R27 2.02963 0.00008 0.00000 0.00080 0.00073 2.03036 R28 2.61756 0.00042 0.00000 0.00485 0.00477 2.62232 R29 2.61784 0.00037 0.00000 0.00476 0.00467 2.62252 R30 2.03274 0.00020 0.00000 0.00043 0.00043 2.03317 R31 2.03192 0.00037 0.00000 0.00084 0.00074 2.03266 R32 2.02959 0.00012 0.00000 0.00081 0.00075 2.03034 A1 1.99451 -0.00001 0.00000 -0.00564 -0.00584 1.98868 A2 2.08109 -0.00007 0.00000 -0.00487 -0.00503 2.07606 A3 1.52538 -0.00013 0.00000 0.00307 0.00303 1.52841 A4 1.49306 -0.00005 0.00000 0.00340 0.00336 1.49641 A5 2.27560 0.00008 0.00000 0.01441 0.01446 2.29007 A6 2.08247 -0.00002 0.00000 -0.00536 -0.00553 2.07694 A7 1.43166 -0.00003 0.00000 0.00660 0.00655 1.43821 A8 2.12093 0.00014 0.00000 0.01784 0.01793 2.13886 A9 2.18857 0.00034 0.00000 0.01832 0.01844 2.20701 A10 1.44698 0.00014 0.00000 0.00596 0.00595 1.45293 A11 0.74345 0.00022 0.00000 0.01111 0.01120 0.75465 A12 0.83409 0.00022 0.00000 0.01191 0.01200 0.84609 A13 0.84433 0.00016 0.00000 0.01134 0.01142 0.85575 A14 2.11917 -0.00020 0.00000 -0.00660 -0.00684 2.11234 A15 2.06063 0.00006 0.00000 -0.00017 -0.00020 2.06043 A16 1.69468 -0.00014 0.00000 -0.00597 -0.00596 1.68872 A17 1.88368 -0.00014 0.00000 -0.00701 -0.00705 1.87663 A18 2.06058 0.00005 0.00000 -0.00023 -0.00025 2.06033 A19 1.69497 -0.00013 0.00000 -0.00597 -0.00596 1.68901 A20 1.88367 -0.00015 0.00000 -0.00701 -0.00705 1.87662 A21 1.90011 0.00008 0.00000 0.00234 0.00234 1.90245 A22 1.50977 0.00004 0.00000 -0.00118 -0.00117 1.50860 A23 1.90116 0.00008 0.00000 0.00219 0.00219 1.90334 A24 1.51111 0.00004 0.00000 -0.00132 -0.00131 1.50981 A25 0.92246 0.00015 0.00000 0.01161 0.01166 0.93412 A26 1.02603 0.00014 0.00000 0.01090 0.01092 1.03695 A27 1.02654 0.00013 0.00000 0.01079 0.01082 1.03736 A28 0.94915 0.00010 0.00000 0.00797 0.00797 0.95712 A29 2.08080 -0.00007 0.00000 -0.00474 -0.00491 2.07589 A30 2.08367 -0.00008 0.00000 -0.00589 -0.00603 2.07764 A31 1.44673 0.00013 0.00000 0.00595 0.00594 1.45267 A32 2.18957 0.00032 0.00000 0.01817 0.01830 2.20786 A33 1.99378 0.00004 0.00000 -0.00523 -0.00544 1.98834 A34 2.27540 0.00008 0.00000 0.01456 0.01462 2.29002 A35 1.52649 -0.00012 0.00000 0.00309 0.00304 1.52953 A36 1.49222 -0.00006 0.00000 0.00359 0.00355 1.49577 A37 1.42881 0.00001 0.00000 0.00685 0.00680 1.43561 A38 2.11920 0.00017 0.00000 0.01780 0.01788 2.13708 A39 0.83400 0.00021 0.00000 0.01188 0.01197 0.84597 A40 0.84402 0.00017 0.00000 0.01138 0.01147 0.85548 A41 0.74360 0.00022 0.00000 0.01100 0.01109 0.75468 A42 0.74352 0.00022 0.00000 0.01104 0.01113 0.75465 A43 0.83464 0.00021 0.00000 0.01180 0.01189 0.84653 A44 1.52661 -0.00013 0.00000 0.00299 0.00294 1.52955 A45 1.42787 0.00002 0.00000 0.00704 0.00698 1.43485 A46 2.19049 0.00032 0.00000 0.01799 0.01811 2.20860 A47 0.84401 0.00018 0.00000 0.01140 0.01149 0.85549 A48 1.49548 -0.00008 0.00000 0.00315 0.00311 1.49859 A49 2.11697 0.00019 0.00000 0.01818 0.01826 2.13523 A50 2.27768 0.00007 0.00000 0.01423 0.01428 2.29196 A51 1.44810 0.00012 0.00000 0.00572 0.00571 1.45381 A52 1.99346 0.00005 0.00000 -0.00524 -0.00546 1.98800 A53 2.08098 -0.00006 0.00000 -0.00474 -0.00490 2.07608 A54 2.08365 -0.00009 0.00000 -0.00583 -0.00598 2.07767 A55 0.92196 0.00015 0.00000 0.01169 0.01173 0.93369 A56 1.02534 0.00014 0.00000 0.01094 0.01097 1.03631 A57 1.69419 -0.00013 0.00000 -0.00583 -0.00582 1.68837 A58 1.90363 0.00006 0.00000 0.00182 0.00182 1.90545 A59 1.02500 0.00016 0.00000 0.01107 0.01109 1.03610 A60 0.94767 0.00012 0.00000 0.00818 0.00818 0.95585 A61 1.88158 -0.00012 0.00000 -0.00664 -0.00668 1.87491 A62 1.51387 0.00001 0.00000 -0.00174 -0.00173 1.51214 A63 1.69338 -0.00012 0.00000 -0.00569 -0.00569 1.68769 A64 1.90495 0.00005 0.00000 0.00168 0.00168 1.90663 A65 1.88196 -0.00013 0.00000 -0.00674 -0.00677 1.87518 A66 1.51527 0.00001 0.00000 -0.00192 -0.00191 1.51336 A67 2.11908 -0.00020 0.00000 -0.00656 -0.00679 2.11229 A68 2.06080 0.00005 0.00000 -0.00024 -0.00027 2.06053 A69 2.06107 0.00005 0.00000 -0.00020 -0.00023 2.06084 A70 0.83434 0.00022 0.00000 0.01185 0.01194 0.84628 A71 0.84422 0.00017 0.00000 0.01132 0.01141 0.85563 A72 1.44733 0.00014 0.00000 0.00585 0.00583 1.45317 A73 2.27728 0.00007 0.00000 0.01415 0.01420 2.29148 A74 0.74353 0.00022 0.00000 0.01111 0.01120 0.75473 A75 2.19076 0.00033 0.00000 0.01797 0.01809 2.20884 A76 1.52780 -0.00014 0.00000 0.00276 0.00272 1.53052 A77 1.42735 -0.00001 0.00000 0.00734 0.00729 1.43464 A78 1.49379 -0.00006 0.00000 0.00328 0.00323 1.49702 A79 2.11738 0.00017 0.00000 0.01851 0.01860 2.13598 A80 2.08074 -0.00007 0.00000 -0.00486 -0.00501 2.07573 A81 2.08272 -0.00004 0.00000 -0.00542 -0.00559 2.07713 A82 1.99426 0.00000 0.00000 -0.00565 -0.00585 1.98841 D1 -3.12016 0.00020 0.00000 0.00449 0.00444 -3.11572 D2 -0.29474 -0.00013 0.00000 -0.02063 -0.02061 -0.31535 D3 -2.31762 -0.00016 0.00000 -0.01929 -0.01928 -2.33690 D4 -1.96715 -0.00012 0.00000 -0.01500 -0.01498 -1.98213 D5 0.56720 0.00041 0.00000 0.03801 0.03791 0.60512 D6 -2.89056 0.00008 0.00000 0.01290 0.01286 -2.87770 D7 1.36975 0.00005 0.00000 0.01424 0.01419 1.38394 D8 1.72022 0.00009 0.00000 0.01852 0.01849 1.73871 D9 -1.20893 0.00023 0.00000 0.01991 0.01985 -1.18907 D10 1.61650 -0.00010 0.00000 -0.00520 -0.00520 1.61130 D11 -0.40638 -0.00013 0.00000 -0.00386 -0.00386 -0.41025 D12 -0.05591 -0.00009 0.00000 0.00043 0.00043 -0.05548 D13 -0.80359 0.00036 0.00000 0.02391 0.02385 -0.77974 D14 2.02183 0.00002 0.00000 -0.00121 -0.00120 2.02063 D15 -0.00104 0.00000 0.00000 0.00013 0.00013 -0.00091 D16 0.34942 0.00004 0.00000 0.00442 0.00443 0.35385 D17 2.54568 0.00001 0.00000 -0.00149 -0.00151 2.54417 D18 3.00213 0.00003 0.00000 -0.00017 -0.00018 3.00195 D19 2.14365 0.00006 0.00000 0.00432 0.00436 2.14801 D20 -1.99247 0.00007 0.00000 0.00190 0.00191 -1.99056 D21 0.40409 -0.00005 0.00000 -0.00609 -0.00616 0.39793 D22 0.86053 -0.00004 0.00000 -0.00477 -0.00483 0.85570 D23 0.00205 0.00000 0.00000 -0.00028 -0.00028 0.00176 D24 2.14912 0.00001 0.00000 -0.00270 -0.00273 2.14638 D25 3.09677 0.00002 0.00000 0.00090 0.00093 3.09770 D26 -2.72997 0.00003 0.00000 0.00223 0.00226 -2.72771 D27 2.69473 0.00006 0.00000 0.00671 0.00680 2.70154 D28 -1.44138 0.00008 0.00000 0.00429 0.00435 -1.43703 D29 2.07697 -0.00011 0.00000 -0.00338 -0.00341 2.07357 D30 2.53342 -0.00010 0.00000 -0.00205 -0.00207 2.53134 D31 1.67493 -0.00006 0.00000 0.00243 0.00247 1.67740 D32 -2.46118 -0.00005 0.00000 0.00001 0.00002 -2.46116 D33 2.02136 0.00012 0.00000 0.00312 0.00315 2.02451 D34 3.11953 -0.00020 0.00000 -0.00427 -0.00422 3.11531 D35 -0.56772 -0.00041 0.00000 -0.03766 -0.03755 -0.60527 D36 0.80347 -0.00036 0.00000 -0.02390 -0.02384 0.77962 D37 1.20608 -0.00024 0.00000 -0.01975 -0.01969 1.18640 D38 0.29410 0.00013 0.00000 0.02084 0.02082 0.31492 D39 2.89003 -0.00008 0.00000 -0.01255 -0.01251 2.87752 D40 -2.02197 -0.00002 0.00000 0.00120 0.00120 -2.02077 D41 -1.61935 0.00009 0.00000 0.00535 0.00536 -1.61399 D42 2.31590 0.00015 0.00000 0.01966 0.01965 2.33555 D43 -1.37136 -0.00005 0.00000 -0.01373 -0.01368 -1.38504 D44 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D45 0.40245 0.00012 0.00000 0.00417 0.00418 0.40663 D46 1.96488 0.00011 0.00000 0.01536 0.01534 1.98022 D47 -1.72237 -0.00009 0.00000 -0.01803 -0.01799 -1.74037 D48 -0.35118 -0.00004 0.00000 -0.00427 -0.00428 -0.35547 D49 0.05143 0.00008 0.00000 -0.00013 -0.00013 0.05131 D50 2.69410 0.00007 0.00000 0.00689 0.00699 2.70109 D51 1.67430 -0.00005 0.00000 0.00270 0.00273 1.67704 D52 2.14365 0.00006 0.00000 0.00452 0.00456 2.14821 D53 0.00033 0.00000 0.00000 -0.00006 -0.00005 0.00027 D54 -1.44349 0.00009 0.00000 0.00459 0.00466 -1.43883 D55 -2.46328 -0.00003 0.00000 0.00040 0.00040 -2.46288 D56 -1.99394 0.00008 0.00000 0.00222 0.00223 -1.99171 D57 2.14593 0.00002 0.00000 -0.00236 -0.00238 2.14354 D58 3.09689 0.00001 0.00000 0.00097 0.00099 3.09789 D59 2.07710 -0.00011 0.00000 -0.00322 -0.00326 2.07384 D60 2.54644 0.00000 0.00000 -0.00140 -0.00143 2.54501 D61 0.40312 -0.00006 0.00000 -0.00598 -0.00605 0.39707 D62 -2.72967 0.00002 0.00000 0.00218 0.00222 -2.72746 D63 2.53372 -0.00010 0.00000 -0.00201 -0.00204 2.53168 D64 3.00306 0.00001 0.00000 -0.00019 -0.00021 3.00285 D65 0.85974 -0.00005 0.00000 -0.00477 -0.00482 0.85492 D66 0.92295 -0.00026 0.00000 -0.01293 -0.01305 0.90991 D67 -2.69489 -0.00006 0.00000 -0.00674 -0.00683 -2.70171 D68 -1.67503 0.00006 0.00000 -0.00242 -0.00246 -1.67749 D69 0.00205 0.00000 0.00000 -0.00028 -0.00028 0.00176 D70 -2.14007 -0.00007 0.00000 -0.00475 -0.00479 -2.14486 D71 1.44241 -0.00008 0.00000 -0.00443 -0.00450 1.43791 D72 2.46226 0.00004 0.00000 -0.00012 -0.00013 2.46214 D73 -2.14384 -0.00002 0.00000 0.00202 0.00205 -2.14180 D74 1.99722 -0.00009 0.00000 -0.00245 -0.00246 1.99477 D75 -3.10005 -0.00001 0.00000 -0.00048 -0.00050 -3.10055 D76 -2.08019 0.00011 0.00000 0.00384 0.00386 -2.07633 D77 -0.40311 0.00005 0.00000 0.00597 0.00604 -0.39707 D78 -2.54523 -0.00002 0.00000 0.00151 0.00154 -2.54370 D79 2.72637 -0.00002 0.00000 -0.00177 -0.00180 2.72457 D80 -2.53696 0.00010 0.00000 0.00255 0.00257 -2.53439 D81 -0.85988 0.00004 0.00000 0.00468 0.00474 -0.85514 D82 -3.00200 -0.00003 0.00000 0.00022 0.00024 -3.00176 D83 -0.40413 0.00006 0.00000 0.00611 0.00618 -0.39795 D84 -0.86090 0.00005 0.00000 0.00490 0.00496 -0.85594 D85 0.00033 0.00000 0.00000 -0.00006 -0.00005 0.00027 D86 -2.14653 -0.00002 0.00000 0.00240 0.00243 -2.14410 D87 -2.54501 0.00000 0.00000 0.00130 0.00132 -2.54368 D88 -3.00178 -0.00001 0.00000 0.00009 0.00011 -3.00167 D89 -2.14055 -0.00006 0.00000 -0.00487 -0.00491 -2.14546 D90 1.99577 -0.00008 0.00000 -0.00241 -0.00242 1.99335 D91 -3.10016 -0.00001 0.00000 -0.00057 -0.00060 -3.10076 D92 2.72625 -0.00002 0.00000 -0.00177 -0.00181 2.72444 D93 -2.69571 -0.00007 0.00000 -0.00673 -0.00682 -2.70254 D94 1.44062 -0.00008 0.00000 -0.00428 -0.00434 1.43628 D95 -2.07995 0.00011 0.00000 0.00353 0.00356 -2.07638 D96 -2.53672 0.00010 0.00000 0.00233 0.00235 -2.53437 D97 -1.67550 0.00006 0.00000 -0.00263 -0.00266 -1.67816 D98 2.46083 0.00004 0.00000 -0.00018 -0.00018 2.46065 D99 2.01845 0.00013 0.00000 0.00352 0.00355 2.02200 D100 0.92444 -0.00025 0.00000 -0.01311 -0.01323 0.91122 D101 -0.40533 -0.00012 0.00000 -0.00386 -0.00387 -0.40920 D102 -0.05514 -0.00007 0.00000 0.00057 0.00057 -0.05458 D103 -1.20624 0.00023 0.00000 0.01961 0.01955 -1.18669 D104 1.62132 -0.00011 0.00000 -0.00566 -0.00567 1.61565 D105 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D106 0.35002 0.00005 0.00000 0.00445 0.00446 0.35448 D107 -0.80107 0.00034 0.00000 0.02349 0.02344 -0.77763 D108 2.02649 0.00001 0.00000 -0.00178 -0.00178 2.02471 D109 -2.31992 -0.00014 0.00000 -0.01907 -0.01907 -2.33898 D110 -1.96973 -0.00009 0.00000 -0.01465 -0.01464 -1.98436 D111 -3.12082 0.00021 0.00000 0.00439 0.00435 -3.11648 D112 -0.29326 -0.00013 0.00000 -0.02088 -0.02087 -0.31413 D113 1.36777 0.00006 0.00000 0.01422 0.01417 1.38194 D114 1.71796 0.00011 0.00000 0.01864 0.01860 1.73656 D115 0.56687 0.00040 0.00000 0.03769 0.03758 0.60445 D116 -2.88876 0.00006 0.00000 0.01241 0.01237 -2.87639 D117 -0.00104 0.00000 0.00000 0.00013 0.00013 -0.00091 D118 0.40126 0.00013 0.00000 0.00440 0.00441 0.40568 D119 2.31764 0.00015 0.00000 0.01917 0.01916 2.33680 D120 -1.37052 -0.00006 0.00000 -0.01440 -0.01435 -1.38487 D121 -0.35207 -0.00004 0.00000 -0.00409 -0.00410 -0.35617 D122 0.05024 0.00010 0.00000 0.00018 0.00018 0.05042 D123 1.96662 0.00011 0.00000 0.01494 0.01492 1.98154 D124 -1.72155 -0.00010 0.00000 -0.01862 -0.01859 -1.74013 D125 0.80076 -0.00034 0.00000 -0.02344 -0.02339 0.77738 D126 1.20307 -0.00021 0.00000 -0.01917 -0.01911 1.18397 D127 3.11945 -0.00020 0.00000 -0.00440 -0.00436 3.11509 D128 -0.56871 -0.00041 0.00000 -0.03797 -0.03787 -0.60658 D129 -2.02675 0.00000 0.00000 0.00185 0.00184 -2.02491 D130 -1.62444 0.00013 0.00000 0.00612 0.00612 -1.61832 D131 0.29194 0.00014 0.00000 0.02088 0.02087 0.31280 D132 2.88696 -0.00007 0.00000 -0.01268 -0.01264 2.87432 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.048419 0.001800 NO RMS Displacement 0.008717 0.001200 NO Predicted change in Energy=-7.020360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991543 -1.208096 -0.240791 2 1 0 1.310764 -2.124776 0.222636 3 1 0 0.858766 -1.280469 -1.304496 4 6 0 1.403183 -0.000576 0.305189 5 6 0 0.992193 1.207748 -0.239406 6 1 0 1.768538 -0.001192 1.317189 7 1 0 1.311680 2.123636 0.225414 8 1 0 0.859394 1.282163 -1.302961 9 6 0 -0.991395 -1.207563 0.240379 10 1 0 -1.312409 -2.124182 -0.221944 11 1 0 -0.855531 -1.280557 1.303670 12 6 0 -1.403914 0.000065 -0.304694 13 6 0 -0.991379 1.208369 0.239125 14 1 0 -1.773199 -0.000648 -1.315240 15 1 0 -1.311535 2.124281 -0.225203 16 1 0 -0.857585 1.282515 1.302589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075625 0.000000 3 H 1.074400 1.802578 0.000000 4 C 1.387676 2.127811 2.127346 0.000000 5 C 2.415844 3.379450 2.709878 1.387639 0.000000 6 H 2.118405 2.432531 3.055727 1.075932 2.118310 7 H 3.379390 4.248413 3.759480 2.127678 1.075631 8 H 2.710545 3.760108 2.562632 2.127738 1.074393 9 C 2.040483 2.478211 2.411442 2.682354 3.162047 10 H 2.479468 2.660580 2.568612 3.487407 4.051327 11 H 2.408796 2.564015 3.121113 2.781566 3.462201 12 C 2.683645 3.487477 2.785514 2.872586 2.684043 13 C 3.162531 4.050924 3.464118 2.683252 2.040478 14 H 3.202525 4.048185 2.926653 3.565836 3.203909 15 H 4.050821 5.013133 4.179402 3.487983 2.479395 16 H 3.464742 4.180630 4.038767 2.784277 2.409361 6 7 8 9 10 6 H 0.000000 7 H 2.432199 0.000000 8 H 3.055933 1.802379 0.000000 9 C 3.198763 4.049848 3.464976 0.000000 10 H 4.045769 5.012976 4.181926 1.075631 0.000000 11 H 2.919366 4.177077 4.037701 1.074418 1.802204 12 C 3.562998 3.487839 2.786194 1.387674 2.127826 13 C 3.200376 2.478302 2.410153 2.415932 3.379577 14 H 4.412888 4.050022 2.928532 2.118445 2.432492 15 H 4.047649 2.661637 2.565864 3.379415 4.248464 16 H 2.923122 2.563884 3.120402 2.710476 3.759874 11 12 13 14 15 11 H 0.000000 12 C 2.127804 0.000000 13 C 2.710436 1.387776 0.000000 14 H 3.055973 1.075906 2.118729 0.000000 15 H 3.760096 2.127710 1.075638 2.432414 0.000000 16 H 2.563073 2.127560 1.074409 3.055795 1.802440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990328 -1.205909 -0.256291 2 1 0 1.318806 -2.121856 0.202089 3 1 0 0.841067 -1.278624 -1.317785 4 6 0 1.407783 0.002548 0.283162 5 6 0 0.985627 1.209930 -0.254941 6 1 0 1.788946 0.002789 1.289315 7 1 0 1.310318 2.126548 0.204809 8 1 0 0.836020 1.284002 -1.316285 9 6 0 -0.984827 -1.209763 0.255881 10 1 0 -1.311003 -2.127114 -0.201349 11 1 0 -0.832162 -1.282408 1.316914 12 6 0 -1.408517 -0.003080 -0.282676 13 6 0 -0.990203 1.206163 0.254602 14 1 0 -1.793583 -0.004660 -1.287313 15 1 0 -1.319629 2.121340 -0.204663 16 1 0 -0.839932 1.280654 1.315839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783184 4.0033670 2.4586714 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 231.3581703781 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) = -231.619204848 A.U. after 10 cycles Convg = 0.4026D-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 -0.001290445 0.000386571 0.000226649 2 1 -0.000578606 -0.000275495 0.000176345 3 1 -0.000384046 0.000032895 0.000254282 4 6 0.001936619 -0.000015433 0.000468581 5 6 -0.001359568 -0.000263225 0.000196854 6 1 0.000190153 -0.000003933 -0.000023368 7 1 -0.000579246 0.000275994 0.000182738 8 1 -0.000303487 -0.000106370 0.000235639 9 6 0.001319839 0.000264242 -0.000172645 10 1 0.000615710 -0.000271471 -0.000236113 11 1 0.000237996 0.000111423 -0.000253338 12 6 -0.001902628 0.000034352 -0.000425251 13 6 0.001260574 -0.000408419 -0.000177126 14 1 -0.000091341 0.000013911 -0.000013397 15 1 0.000611090 0.000286049 -0.000183738 16 1 0.000317387 -0.000061092 -0.000256111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936619 RMS 0.000609457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370009 RMS 0.000121927 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 --- -0.02298 0.00670 0.01746 0.01888 0.02041 Eigenvalues --- 0.02405 0.03250 0.03720 0.03733 0.04005 Eigenvalues --- 0.04165 0.04190 0.04434 0.04885 0.04946 Eigenvalues --- 0.04974 0.05181 0.05763 0.05968 0.06131 Eigenvalues --- 0.06778 0.06786 0.06797 0.09590 0.10197 Eigenvalues --- 0.10303 0.10553 0.12733 0.24801 0.24943 Eigenvalues --- 0.25076 0.26265 0.27027 0.27570 0.28037 Eigenvalues --- 0.28279 0.31761 0.32361 0.32537 0.33114 Eigenvalues --- 0.36484 0.36488 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31368 0.31350 -0.23659 0.23653 -0.23631 R8 R25 R6 R9 R22 1 0.23577 -0.16379 0.16331 0.16071 -0.16035 RFO step: Lambda0=2.944481464D-12 Lambda=-1.60117579D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391823 RMS(Int)= 0.00002284 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00022 0.00000 0.00042 0.00039 2.03303 R2 2.03032 0.00000 0.00000 0.00002 0.00000 2.03032 R3 2.62233 0.00017 0.00000 0.00272 0.00272 2.62505 R4 3.85595 -0.00027 0.00000 -0.04058 -0.04060 3.81535 R5 4.68552 -0.00030 0.00000 -0.03410 -0.03410 4.65142 R6 4.55196 -0.00034 0.00000 -0.03141 -0.03141 4.52056 R7 5.07135 0.00015 0.00000 -0.02110 -0.02110 5.05025 R8 4.68314 -0.00030 0.00000 -0.03392 -0.03391 4.64923 R9 4.55697 -0.00037 0.00000 -0.03242 -0.03241 4.52455 R10 5.26386 -0.00005 0.00000 -0.01727 -0.01725 5.24660 R11 2.62226 0.00020 0.00000 0.00280 0.00279 2.62505 R12 2.03322 0.00004 0.00000 0.00011 0.00011 2.03333 R13 5.06891 0.00018 0.00000 -0.02045 -0.02045 5.04846 R14 5.25640 -0.00003 0.00000 -0.01592 -0.01590 5.24050 R15 5.07061 0.00016 0.00000 -0.02085 -0.02085 5.04976 R16 5.26152 -0.00003 0.00000 -0.01651 -0.01649 5.24503 R17 2.03265 0.00022 0.00000 0.00039 0.00037 2.03301 R18 2.03031 -0.00002 0.00000 0.00003 0.00001 2.03032 R19 5.07211 0.00016 0.00000 -0.02102 -0.02102 5.05108 R20 3.85595 -0.00027 0.00000 -0.04058 -0.04060 3.81535 R21 4.68538 -0.00032 0.00000 -0.03428 -0.03428 4.65110 R22 4.55303 -0.00035 0.00000 -0.03161 -0.03161 4.52142 R23 4.68331 -0.00029 0.00000 -0.03373 -0.03373 4.64959 R24 5.26514 -0.00005 0.00000 -0.01741 -0.01739 5.24775 R25 4.55453 -0.00035 0.00000 -0.03191 -0.03190 4.52262 R26 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R27 2.03036 -0.00004 0.00000 0.00002 0.00000 2.03036 R28 2.62232 0.00019 0.00000 0.00278 0.00277 2.62510 R29 2.62252 0.00016 0.00000 0.00269 0.00269 2.62520 R30 2.03317 0.00004 0.00000 0.00012 0.00012 2.03329 R31 2.03266 0.00023 0.00000 0.00042 0.00039 2.03305 R32 2.03034 -0.00001 0.00000 0.00002 0.00000 2.03034 A1 1.98868 0.00000 0.00000 -0.00226 -0.00228 1.98640 A2 2.07606 -0.00007 0.00000 -0.00135 -0.00138 2.07468 A3 1.52841 -0.00017 0.00000 -0.00132 -0.00133 1.52708 A4 1.49641 -0.00011 0.00000 0.00020 0.00019 1.49660 A5 2.29007 -0.00011 0.00000 0.00393 0.00393 2.29399 A6 2.07694 0.00009 0.00000 -0.00225 -0.00228 2.07466 A7 1.43821 -0.00013 0.00000 0.00075 0.00074 1.43895 A8 2.13886 -0.00005 0.00000 0.00556 0.00558 2.14444 A9 2.20701 0.00025 0.00000 0.00991 0.00994 2.21695 A10 1.45293 0.00020 0.00000 0.00450 0.00450 1.45743 A11 0.75465 0.00010 0.00000 0.00523 0.00525 0.75990 A12 0.84609 0.00007 0.00000 0.00516 0.00518 0.85127 A13 0.85575 0.00004 0.00000 0.00460 0.00461 0.86037 A14 2.11234 -0.00025 0.00000 -0.00458 -0.00464 2.10770 A15 2.06043 0.00009 0.00000 0.00030 0.00029 2.06072 A16 1.68872 -0.00020 0.00000 -0.00451 -0.00452 1.68420 A17 1.87663 -0.00017 0.00000 -0.00491 -0.00492 1.87171 A18 2.06033 0.00009 0.00000 0.00038 0.00038 2.06071 A19 1.68901 -0.00019 0.00000 -0.00448 -0.00448 1.68453 A20 1.87662 -0.00018 0.00000 -0.00495 -0.00496 1.87166 A21 1.90245 0.00008 0.00000 0.00183 0.00183 1.90428 A22 1.50860 0.00009 0.00000 0.00054 0.00055 1.50915 A23 1.90334 0.00009 0.00000 0.00176 0.00176 1.90510 A24 1.50981 0.00009 0.00000 0.00043 0.00043 1.51024 A25 0.93412 -0.00004 0.00000 0.00386 0.00386 0.93798 A26 1.03695 -0.00002 0.00000 0.00379 0.00379 1.04074 A27 1.03736 -0.00003 0.00000 0.00362 0.00362 1.04098 A28 0.95712 -0.00001 0.00000 0.00271 0.00271 0.95983 A29 2.07589 -0.00006 0.00000 -0.00127 -0.00130 2.07459 A30 2.07764 0.00003 0.00000 -0.00272 -0.00274 2.07490 A31 1.45267 0.00019 0.00000 0.00446 0.00446 1.45713 A32 2.20786 0.00023 0.00000 0.00972 0.00975 2.21761 A33 1.98834 0.00004 0.00000 -0.00196 -0.00198 1.98636 A34 2.29002 -0.00010 0.00000 0.00402 0.00402 2.29404 A35 1.52953 -0.00017 0.00000 -0.00135 -0.00136 1.52816 A36 1.49577 -0.00012 0.00000 0.00029 0.00028 1.49605 A37 1.43561 -0.00009 0.00000 0.00127 0.00126 1.43687 A38 2.13708 -0.00002 0.00000 0.00590 0.00592 2.14300 A39 0.84597 0.00006 0.00000 0.00515 0.00516 0.85113 A40 0.85548 0.00005 0.00000 0.00469 0.00471 0.86019 A41 0.75468 0.00010 0.00000 0.00518 0.00521 0.75989 A42 0.75465 0.00010 0.00000 0.00520 0.00523 0.75988 A43 0.84653 0.00006 0.00000 0.00506 0.00508 0.85161 A44 1.52955 -0.00017 0.00000 -0.00140 -0.00141 1.52814 A45 1.43485 -0.00007 0.00000 0.00147 0.00145 1.43630 A46 2.20860 0.00023 0.00000 0.00955 0.00958 2.21818 A47 0.85549 0.00006 0.00000 0.00469 0.00471 0.86020 A48 1.49859 -0.00014 0.00000 -0.00013 -0.00014 1.49844 A49 2.13523 0.00000 0.00000 0.00626 0.00628 2.14151 A50 2.29196 -0.00012 0.00000 0.00370 0.00370 2.29567 A51 1.45381 0.00018 0.00000 0.00426 0.00426 1.45807 A52 1.98800 0.00005 0.00000 -0.00193 -0.00195 1.98605 A53 2.07608 -0.00006 0.00000 -0.00130 -0.00133 2.07475 A54 2.07767 0.00002 0.00000 -0.00269 -0.00271 2.07496 A55 0.93369 -0.00003 0.00000 0.00394 0.00394 0.93763 A56 1.03631 -0.00002 0.00000 0.00379 0.00379 1.04010 A57 1.68837 -0.00019 0.00000 -0.00440 -0.00441 1.68396 A58 1.90545 0.00007 0.00000 0.00143 0.00143 1.90688 A59 1.03610 0.00000 0.00000 0.00394 0.00394 1.04004 A60 0.95585 0.00001 0.00000 0.00292 0.00292 0.95876 A61 1.87491 -0.00015 0.00000 -0.00459 -0.00460 1.87031 A62 1.51214 0.00007 0.00000 0.00004 0.00005 1.51219 A63 1.68769 -0.00018 0.00000 -0.00424 -0.00424 1.68345 A64 1.90663 0.00006 0.00000 0.00123 0.00123 1.90786 A65 1.87518 -0.00017 0.00000 -0.00468 -0.00469 1.87049 A66 1.51336 0.00007 0.00000 -0.00015 -0.00014 1.51322 A67 2.11229 -0.00024 0.00000 -0.00454 -0.00460 2.10769 A68 2.06053 0.00009 0.00000 0.00035 0.00034 2.06087 A69 2.06084 0.00009 0.00000 0.00027 0.00026 2.06110 A70 0.84628 0.00007 0.00000 0.00512 0.00514 0.85141 A71 0.85563 0.00005 0.00000 0.00460 0.00461 0.86025 A72 1.45317 0.00019 0.00000 0.00441 0.00442 1.45759 A73 2.29148 -0.00012 0.00000 0.00368 0.00368 2.29516 A74 0.75473 0.00010 0.00000 0.00522 0.00525 0.75998 A75 2.20884 0.00024 0.00000 0.00959 0.00962 2.21847 A76 1.53052 -0.00018 0.00000 -0.00162 -0.00163 1.52889 A77 1.43464 -0.00010 0.00000 0.00136 0.00135 1.43599 A78 1.49702 -0.00012 0.00000 0.00007 0.00006 1.49708 A79 2.13598 -0.00003 0.00000 0.00611 0.00613 2.14211 A80 2.07573 -0.00006 0.00000 -0.00132 -0.00135 2.07439 A81 2.07713 0.00007 0.00000 -0.00227 -0.00230 2.07484 A82 1.98841 0.00001 0.00000 -0.00225 -0.00227 1.98614 D1 -3.11572 0.00024 0.00000 0.00498 0.00495 -3.11077 D2 -0.31535 0.00003 0.00000 -0.00773 -0.00773 -0.32309 D3 -2.33690 0.00003 0.00000 -0.00702 -0.00703 -2.34392 D4 -1.98213 -0.00001 0.00000 -0.00557 -0.00557 -1.98770 D5 0.60512 0.00020 0.00000 0.01660 0.01657 0.62169 D6 -2.87770 -0.00001 0.00000 0.00389 0.00389 -2.87381 D7 1.38394 -0.00002 0.00000 0.00460 0.00460 1.38854 D8 1.73871 -0.00005 0.00000 0.00605 0.00605 1.74476 D9 -1.18907 0.00012 0.00000 0.01021 0.01019 -1.17888 D10 1.61130 -0.00008 0.00000 -0.00250 -0.00249 1.60880 D11 -0.41025 -0.00009 0.00000 -0.00179 -0.00179 -0.41203 D12 -0.05548 -0.00013 0.00000 -0.00034 -0.00033 -0.05581 D13 -0.77974 0.00022 0.00000 0.01214 0.01211 -0.76763 D14 2.02063 0.00001 0.00000 -0.00057 -0.00057 2.02006 D15 -0.00091 0.00000 0.00000 0.00013 0.00013 -0.00078 D16 0.35385 -0.00003 0.00000 0.00158 0.00159 0.35544 D17 2.54417 0.00005 0.00000 0.00111 0.00110 2.54527 D18 3.00195 0.00005 0.00000 0.00174 0.00174 3.00369 D19 2.14801 0.00005 0.00000 0.00388 0.00390 2.15190 D20 -1.99056 0.00007 0.00000 0.00255 0.00255 -1.98801 D21 0.39793 0.00000 0.00000 -0.00304 -0.00306 0.39487 D22 0.85570 0.00000 0.00000 -0.00241 -0.00242 0.85328 D23 0.00176 0.00000 0.00000 -0.00027 -0.00027 0.00150 D24 2.14638 0.00003 0.00000 -0.00160 -0.00161 2.14477 D25 3.09770 0.00001 0.00000 0.00049 0.00050 3.09820 D26 -2.72771 0.00001 0.00000 0.00112 0.00114 -2.72657 D27 2.70154 0.00001 0.00000 0.00326 0.00329 2.70483 D28 -1.43703 0.00004 0.00000 0.00193 0.00195 -1.43508 D29 2.07357 -0.00008 0.00000 -0.00212 -0.00213 2.07144 D30 2.53134 -0.00008 0.00000 -0.00149 -0.00149 2.52985 D31 1.67740 -0.00008 0.00000 0.00065 0.00066 1.67807 D32 -2.46116 -0.00005 0.00000 -0.00068 -0.00068 -2.46184 D33 2.02451 0.00010 0.00000 0.00246 0.00247 2.02698 D34 3.11531 -0.00024 0.00000 -0.00488 -0.00484 3.11047 D35 -0.60527 -0.00020 0.00000 -0.01658 -0.01654 -0.62182 D36 0.77962 -0.00022 0.00000 -0.01215 -0.01212 0.76750 D37 1.18640 -0.00013 0.00000 -0.00999 -0.00996 1.17644 D38 0.31492 -0.00004 0.00000 0.00785 0.00785 0.32278 D39 2.87752 0.00001 0.00000 -0.00385 -0.00384 2.87368 D40 -2.02077 -0.00001 0.00000 0.00058 0.00058 -2.02019 D41 -1.61399 0.00008 0.00000 0.00273 0.00274 -1.61126 D42 2.33555 -0.00003 0.00000 0.00728 0.00729 2.34284 D43 -1.38504 0.00002 0.00000 -0.00442 -0.00441 -1.38945 D44 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D45 0.40663 0.00009 0.00000 0.00217 0.00217 0.40880 D46 1.98022 0.00001 0.00000 0.00584 0.00584 1.98606 D47 -1.74037 0.00005 0.00000 -0.00586 -0.00586 -1.74622 D48 -0.35547 0.00003 0.00000 -0.00143 -0.00144 -0.35690 D49 0.05131 0.00012 0.00000 0.00073 0.00072 0.05203 D50 2.70109 0.00001 0.00000 0.00338 0.00341 2.70450 D51 1.67704 -0.00007 0.00000 0.00080 0.00081 1.67785 D52 2.14821 0.00005 0.00000 0.00390 0.00392 2.15213 D53 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00025 D54 -1.43883 0.00005 0.00000 0.00229 0.00231 -1.43652 D55 -2.46288 -0.00003 0.00000 -0.00029 -0.00029 -2.46317 D56 -1.99171 0.00008 0.00000 0.00282 0.00282 -1.98889 D57 2.14354 0.00004 0.00000 -0.00111 -0.00112 2.14242 D58 3.09789 0.00001 0.00000 0.00049 0.00050 3.09839 D59 2.07384 -0.00008 0.00000 -0.00209 -0.00210 2.07174 D60 2.54501 0.00004 0.00000 0.00101 0.00101 2.54602 D61 0.39707 0.00000 0.00000 -0.00291 -0.00293 0.39415 D62 -2.72746 0.00000 0.00000 0.00104 0.00106 -2.72639 D63 2.53168 -0.00008 0.00000 -0.00153 -0.00154 2.53014 D64 3.00285 0.00004 0.00000 0.00157 0.00157 3.00442 D65 0.85492 -0.00001 0.00000 -0.00235 -0.00237 0.85255 D66 0.90991 -0.00013 0.00000 -0.00584 -0.00585 0.90405 D67 -2.70171 -0.00001 0.00000 -0.00327 -0.00330 -2.70501 D68 -1.67749 0.00008 0.00000 -0.00064 -0.00065 -1.67814 D69 0.00176 0.00000 0.00000 -0.00027 -0.00027 0.00150 D70 -2.14486 -0.00005 0.00000 -0.00429 -0.00430 -2.14916 D71 1.43791 -0.00004 0.00000 -0.00204 -0.00207 1.43584 D72 2.46214 0.00004 0.00000 0.00058 0.00058 2.46272 D73 -2.14180 -0.00004 0.00000 0.00095 0.00097 -2.14083 D74 1.99477 -0.00009 0.00000 -0.00307 -0.00307 1.99170 D75 -3.10055 -0.00001 0.00000 -0.00009 -0.00011 -3.10066 D76 -2.07633 0.00008 0.00000 0.00253 0.00254 -2.07379 D77 -0.39707 0.00000 0.00000 0.00290 0.00292 -0.39415 D78 -2.54370 -0.00005 0.00000 -0.00112 -0.00112 -2.54481 D79 2.72457 0.00000 0.00000 -0.00068 -0.00070 2.72387 D80 -2.53439 0.00009 0.00000 0.00195 0.00195 -2.53244 D81 -0.85514 0.00000 0.00000 0.00232 0.00233 -0.85280 D82 -3.00176 -0.00005 0.00000 -0.00170 -0.00170 -3.00346 D83 -0.39795 0.00000 0.00000 0.00305 0.00307 -0.39488 D84 -0.85594 0.00001 0.00000 0.00250 0.00252 -0.85342 D85 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00025 D86 -2.14410 -0.00003 0.00000 0.00122 0.00123 -2.14287 D87 -2.54368 -0.00004 0.00000 -0.00120 -0.00120 -2.54488 D88 -3.00167 -0.00004 0.00000 -0.00175 -0.00175 -3.00342 D89 -2.14546 -0.00005 0.00000 -0.00427 -0.00429 -2.14975 D90 1.99335 -0.00008 0.00000 -0.00303 -0.00304 1.99031 D91 -3.10076 -0.00001 0.00000 -0.00012 -0.00013 -3.10089 D92 2.72444 0.00000 0.00000 -0.00067 -0.00068 2.72375 D93 -2.70254 -0.00001 0.00000 -0.00319 -0.00322 -2.70576 D94 1.43628 -0.00005 0.00000 -0.00195 -0.00197 1.43431 D95 -2.07638 0.00008 0.00000 0.00239 0.00239 -2.07399 D96 -2.53437 0.00008 0.00000 0.00184 0.00184 -2.53253 D97 -1.67816 0.00008 0.00000 -0.00068 -0.00070 -1.67886 D98 2.46065 0.00004 0.00000 0.00055 0.00055 2.46121 D99 2.02200 0.00012 0.00000 0.00280 0.00281 2.02481 D100 0.91122 -0.00012 0.00000 -0.00600 -0.00601 0.90520 D101 -0.40920 -0.00008 0.00000 -0.00188 -0.00188 -0.41107 D102 -0.05458 -0.00011 0.00000 -0.00032 -0.00031 -0.05489 D103 -1.18669 0.00012 0.00000 0.00988 0.00986 -1.17684 D104 1.61565 -0.00009 0.00000 -0.00302 -0.00302 1.61264 D105 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D106 0.35448 -0.00003 0.00000 0.00157 0.00157 0.35605 D107 -0.77763 0.00021 0.00000 0.01177 0.01174 -0.76589 D108 2.02471 -0.00001 0.00000 -0.00113 -0.00113 2.02358 D109 -2.33898 0.00004 0.00000 -0.00675 -0.00675 -2.34574 D110 -1.98436 0.00001 0.00000 -0.00519 -0.00519 -1.98956 D111 -3.11648 0.00025 0.00000 0.00501 0.00498 -3.11150 D112 -0.31413 0.00003 0.00000 -0.00789 -0.00789 -0.32203 D113 1.38194 -0.00001 0.00000 0.00489 0.00488 1.38682 D114 1.73656 -0.00003 0.00000 0.00645 0.00644 1.74300 D115 0.60445 0.00020 0.00000 0.01665 0.01661 0.62106 D116 -2.87639 -0.00001 0.00000 0.00375 0.00374 -2.87265 D117 -0.00091 0.00000 0.00000 0.00013 0.00013 -0.00078 D118 0.40568 0.00010 0.00000 0.00239 0.00239 0.40807 D119 2.33680 -0.00003 0.00000 0.00695 0.00696 2.34376 D120 -1.38487 0.00001 0.00000 -0.00461 -0.00461 -1.38948 D121 -0.35617 0.00004 0.00000 -0.00127 -0.00127 -0.35744 D122 0.05042 0.00013 0.00000 0.00099 0.00099 0.05140 D123 1.98154 0.00000 0.00000 0.00555 0.00555 1.98709 D124 -1.74013 0.00004 0.00000 -0.00601 -0.00601 -1.74615 D125 0.77738 -0.00021 0.00000 -0.01171 -0.01168 0.76570 D126 1.18397 -0.00011 0.00000 -0.00945 -0.00942 1.17455 D127 3.11509 -0.00024 0.00000 -0.00489 -0.00486 3.11024 D128 -0.60658 -0.00020 0.00000 -0.01645 -0.01642 -0.62300 D129 -2.02491 0.00001 0.00000 0.00118 0.00118 -2.02373 D130 -1.61832 0.00011 0.00000 0.00344 0.00344 -1.61488 D131 0.31280 -0.00003 0.00000 0.00800 0.00800 0.32081 D132 2.87432 0.00002 0.00000 -0.00356 -0.00356 2.87075 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019659 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-8.150215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981180 -1.207697 -0.237750 2 1 0 1.301563 -2.124992 0.224137 3 1 0 0.851426 -1.280060 -1.301827 4 6 0 1.401286 -0.000485 0.306118 5 6 0 0.981790 1.207508 -0.236491 6 1 0 1.767353 -0.001096 1.317925 7 1 0 1.302456 2.124094 0.226587 8 1 0 0.852116 1.281325 -1.300478 9 6 0 -0.981120 -1.207340 0.237364 10 1 0 -1.303068 -2.124552 -0.223586 11 1 0 -0.848877 -1.279965 1.301139 12 6 0 -1.401856 0.000058 -0.305672 13 6 0 -0.981056 1.207953 0.236350 14 1 0 -1.771277 -0.000494 -1.316236 15 1 0 -1.302214 2.124571 -0.226367 16 1 0 -0.850586 1.281888 1.300244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 H 1.074399 1.801416 0.000000 4 C 1.389115 2.128426 2.127239 0.000000 5 C 2.415205 3.379347 2.709230 1.389117 0.000000 6 H 2.119924 2.433982 3.055777 1.075993 2.119915 7 H 3.379299 4.249087 3.758689 2.128363 1.075825 8 H 2.709480 3.758916 2.561386 2.127387 1.074399 9 C 2.018999 2.460265 2.394290 2.671532 3.147864 10 H 2.461425 2.642832 2.552962 3.479336 4.040218 11 H 2.392177 2.549195 3.109093 2.773152 3.450097 12 C 2.672479 3.479226 2.776384 2.869127 2.672918 13 C 3.148095 4.039681 3.451693 2.672216 2.018996 14 H 3.193195 4.040865 2.918230 3.563311 3.194448 15 H 4.039558 5.004138 4.169687 3.479700 2.461257 16 H 3.452365 4.170921 4.028796 2.775553 2.392632 6 7 8 9 10 6 H 0.000000 7 H 2.433841 0.000000 8 H 3.055863 1.801386 0.000000 9 C 3.190101 4.038972 3.452415 0.000000 10 H 4.038912 5.004239 4.171871 1.075827 0.000000 11 H 2.912121 4.167796 4.027654 1.074420 1.801222 12 C 3.560892 3.479675 2.776990 1.389142 2.128488 13 C 3.191450 2.460455 2.393270 2.415293 3.379470 14 H 4.411429 4.042526 2.919845 2.120024 2.434076 15 H 4.040487 2.643762 2.550669 3.379316 4.249123 16 H 2.915470 2.549047 3.108528 2.709799 3.759073 11 12 13 14 15 11 H 0.000000 12 C 2.127460 0.000000 13 C 2.709425 1.389198 0.000000 14 H 3.055900 1.075970 2.120216 0.000000 15 H 3.758943 2.128326 1.075843 2.433872 0.000000 16 H 2.561855 2.127429 1.074411 3.055838 1.801283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978254 -1.206181 -0.256819 2 1 0 1.309031 -2.122938 0.198765 3 1 0 0.827885 -1.278820 -1.318161 4 6 0 1.406983 0.001729 0.278706 5 6 0 0.975080 1.209022 -0.255662 6 1 0 1.792715 0.001764 1.283182 7 1 0 1.303271 2.126144 0.201039 8 1 0 0.824562 1.282563 -1.316920 9 6 0 -0.974405 -1.208883 0.256477 10 1 0 -1.303835 -2.126633 -0.198073 11 1 0 -0.821325 -1.281228 1.317472 12 6 0 -1.407555 -0.002187 -0.278295 13 6 0 -0.978169 1.206406 0.255371 14 1 0 -1.796614 -0.003389 -1.281462 15 1 0 -1.309735 2.122486 -0.201027 16 1 0 -0.827090 1.280619 1.316516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830027 4.0463957 2.4743806 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 231.8236183556 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) = -231.619291966 A.U. after 9 cycles Convg = 0.6086D-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 0.000159334 0.000524772 -0.000187740 2 1 -0.000408565 -0.000221083 0.000145555 3 1 -0.000116197 -0.000009784 0.000100219 4 6 0.001313421 0.000006585 0.000424166 5 6 0.000104552 -0.000507430 -0.000223101 6 1 0.000240853 -0.000000707 -0.000109952 7 1 -0.000414040 0.000229254 0.000144373 8 1 -0.000053796 -0.000013316 0.000090789 9 6 -0.000138478 0.000506557 0.000246193 10 1 0.000445828 -0.000223633 -0.000191953 11 1 -0.000000720 0.000021254 -0.000105208 12 6 -0.001297156 0.000004804 -0.000384521 13 6 -0.000184820 -0.000540993 0.000231694 14 1 -0.000152575 0.000011090 0.000077385 15 1 0.000437382 0.000230333 -0.000153708 16 1 0.000064976 -0.000017703 -0.000104190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313421 RMS 0.000362383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214987 RMS 0.000081814 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02289 0.00740 0.01739 0.01892 0.02039 Eigenvalues --- 0.02390 0.03235 0.03704 0.03712 0.04012 Eigenvalues --- 0.04158 0.04192 0.04425 0.04870 0.04950 Eigenvalues --- 0.04974 0.05184 0.05788 0.05983 0.06116 Eigenvalues --- 0.06789 0.06809 0.06834 0.09616 0.10208 Eigenvalues --- 0.10345 0.10572 0.12776 0.24750 0.24880 Eigenvalues --- 0.25016 0.26202 0.26942 0.27501 0.27957 Eigenvalues --- 0.28209 0.31690 0.32320 0.32450 0.33059 Eigenvalues --- 0.36484 0.36488 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31405 0.31386 -0.23635 0.23628 -0.23606 R8 R25 R6 R9 R22 1 0.23553 -0.16372 0.16326 0.16063 -0.16031 RFO step: Lambda0=4.957822347D-13 Lambda=-1.70744487D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070063 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00011 0.00000 0.00012 0.00012 2.03315 R2 2.03032 -0.00003 0.00000 -0.00016 -0.00016 2.03016 R3 2.62505 -0.00004 0.00000 0.00031 0.00031 2.62536 R4 3.81535 0.00007 0.00000 -0.00153 -0.00153 3.81382 R5 4.65142 -0.00006 0.00000 -0.00352 -0.00352 4.64790 R6 4.52056 -0.00007 0.00000 -0.00259 -0.00259 4.51797 R7 5.05025 0.00020 0.00000 0.00142 0.00142 5.05167 R8 4.64923 -0.00005 0.00000 -0.00333 -0.00333 4.64590 R9 4.52455 -0.00009 0.00000 -0.00327 -0.00327 4.52128 R10 5.24660 0.00003 0.00000 -0.00072 -0.00072 5.24589 R11 2.62505 -0.00003 0.00000 0.00033 0.00033 2.62538 R12 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R13 5.04846 0.00021 0.00000 0.00171 0.00171 5.05018 R14 5.24050 0.00006 0.00000 0.00025 0.00025 5.24075 R15 5.04976 0.00021 0.00000 0.00152 0.00152 5.05128 R16 5.24503 0.00005 0.00000 -0.00044 -0.00044 5.24460 R17 2.03301 0.00011 0.00000 0.00013 0.00013 2.03314 R18 2.03032 -0.00005 0.00000 -0.00016 -0.00015 2.03016 R19 5.05108 0.00020 0.00000 0.00141 0.00141 5.05249 R20 3.81535 0.00007 0.00000 -0.00154 -0.00154 3.81381 R21 4.65110 -0.00006 0.00000 -0.00354 -0.00354 4.64756 R22 4.52142 -0.00008 0.00000 -0.00293 -0.00293 4.51849 R23 4.64959 -0.00005 0.00000 -0.00333 -0.00333 4.64626 R24 5.24775 0.00004 0.00000 -0.00058 -0.00058 5.24717 R25 4.52262 -0.00008 0.00000 -0.00287 -0.00287 4.51975 R26 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R27 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R28 2.62510 -0.00004 0.00000 0.00032 0.00032 2.62542 R29 2.62520 -0.00005 0.00000 0.00029 0.00029 2.62550 R30 2.03329 -0.00002 0.00000 -0.00006 -0.00006 2.03323 R31 2.03305 0.00012 0.00000 0.00012 0.00012 2.03317 R32 2.03034 -0.00005 0.00000 -0.00016 -0.00016 2.03018 A1 1.98640 0.00000 0.00000 -0.00004 -0.00004 1.98636 A2 2.07468 -0.00005 0.00000 0.00044 0.00044 2.07512 A3 1.52708 -0.00014 0.00000 -0.00193 -0.00193 1.52515 A4 1.49660 -0.00010 0.00000 -0.00095 -0.00095 1.49566 A5 2.29399 -0.00015 0.00000 -0.00145 -0.00146 2.29254 A6 2.07466 0.00010 0.00000 0.00000 0.00000 2.07467 A7 1.43895 -0.00011 0.00000 -0.00099 -0.00099 1.43796 A8 2.14444 -0.00009 0.00000 -0.00076 -0.00076 2.14368 A9 2.21695 0.00014 0.00000 0.00198 0.00198 2.21893 A10 1.45743 0.00017 0.00000 0.00165 0.00165 1.45908 A11 0.75990 0.00003 0.00000 0.00054 0.00054 0.76044 A12 0.85127 -0.00001 0.00000 0.00030 0.00030 0.85158 A13 0.86037 -0.00002 0.00000 0.00002 0.00002 0.86038 A14 2.10770 -0.00020 0.00000 -0.00148 -0.00149 2.10621 A15 2.06072 0.00008 0.00000 0.00041 0.00041 2.06113 A16 1.68420 -0.00017 0.00000 -0.00165 -0.00165 1.68255 A17 1.87171 -0.00014 0.00000 -0.00166 -0.00166 1.87004 A18 2.06071 0.00008 0.00000 0.00047 0.00047 2.06117 A19 1.68453 -0.00017 0.00000 -0.00166 -0.00166 1.68287 A20 1.87166 -0.00015 0.00000 -0.00168 -0.00168 1.86997 A21 1.90428 0.00007 0.00000 0.00087 0.00087 1.90515 A22 1.50915 0.00009 0.00000 0.00096 0.00096 1.51010 A23 1.90510 0.00007 0.00000 0.00083 0.00083 1.90594 A24 1.51024 0.00009 0.00000 0.00087 0.00087 1.51111 A25 0.93798 -0.00012 0.00000 -0.00063 -0.00063 0.93735 A26 1.04074 -0.00009 0.00000 -0.00052 -0.00052 1.04022 A27 1.04098 -0.00010 0.00000 -0.00059 -0.00059 1.04039 A28 0.95983 -0.00007 0.00000 -0.00049 -0.00049 0.95933 A29 2.07459 -0.00005 0.00000 0.00044 0.00045 2.07503 A30 2.07490 0.00007 0.00000 -0.00011 -0.00011 2.07479 A31 1.45713 0.00017 0.00000 0.00165 0.00165 1.45878 A32 2.21761 0.00013 0.00000 0.00189 0.00189 2.21950 A33 1.98636 0.00002 0.00000 0.00000 0.00000 1.98636 A34 2.29404 -0.00015 0.00000 -0.00145 -0.00145 2.29258 A35 1.52816 -0.00013 0.00000 -0.00201 -0.00201 1.52615 A36 1.49605 -0.00010 0.00000 -0.00093 -0.00093 1.49512 A37 1.43687 -0.00008 0.00000 -0.00065 -0.00065 1.43622 A38 2.14300 -0.00007 0.00000 -0.00045 -0.00046 2.14254 A39 0.85113 -0.00002 0.00000 0.00031 0.00031 0.85145 A40 0.86019 -0.00001 0.00000 0.00007 0.00007 0.86026 A41 0.75989 0.00003 0.00000 0.00056 0.00056 0.76045 A42 0.75988 0.00003 0.00000 0.00056 0.00056 0.76044 A43 0.85161 -0.00002 0.00000 0.00026 0.00026 0.85187 A44 1.52814 -0.00014 0.00000 -0.00203 -0.00203 1.52611 A45 1.43630 -0.00007 0.00000 -0.00054 -0.00054 1.43577 A46 2.21818 0.00013 0.00000 0.00180 0.00180 2.21998 A47 0.86020 -0.00001 0.00000 0.00006 0.00006 0.86026 A48 1.49844 -0.00012 0.00000 -0.00118 -0.00118 1.49727 A49 2.14151 -0.00005 0.00000 -0.00026 -0.00026 2.14125 A50 2.29567 -0.00016 0.00000 -0.00164 -0.00164 2.29403 A51 1.45807 0.00016 0.00000 0.00154 0.00154 1.45961 A52 1.98605 0.00002 0.00000 0.00004 0.00003 1.98608 A53 2.07475 -0.00004 0.00000 0.00042 0.00042 2.07517 A54 2.07496 0.00006 0.00000 -0.00011 -0.00011 2.07485 A55 0.93763 -0.00011 0.00000 -0.00059 -0.00059 0.93704 A56 1.04010 -0.00009 0.00000 -0.00049 -0.00049 1.03961 A57 1.68396 -0.00016 0.00000 -0.00161 -0.00161 1.68235 A58 1.90688 0.00006 0.00000 0.00064 0.00064 1.90752 A59 1.04004 -0.00008 0.00000 -0.00044 -0.00044 1.03960 A60 0.95876 -0.00006 0.00000 -0.00037 -0.00037 0.95839 A61 1.87031 -0.00013 0.00000 -0.00150 -0.00150 1.86881 A62 1.51219 0.00007 0.00000 0.00066 0.00066 1.51285 A63 1.68345 -0.00016 0.00000 -0.00153 -0.00153 1.68192 A64 1.90786 0.00005 0.00000 0.00052 0.00052 1.90839 A65 1.87049 -0.00014 0.00000 -0.00153 -0.00153 1.86896 A66 1.51322 0.00007 0.00000 0.00055 0.00055 1.51377 A67 2.10769 -0.00019 0.00000 -0.00148 -0.00148 2.10621 A68 2.06087 0.00008 0.00000 0.00045 0.00045 2.06132 A69 2.06110 0.00008 0.00000 0.00038 0.00038 2.06148 A70 0.85141 -0.00002 0.00000 0.00029 0.00029 0.85170 A71 0.86025 -0.00001 0.00000 0.00003 0.00003 0.86028 A72 1.45759 0.00017 0.00000 0.00161 0.00162 1.45920 A73 2.29516 -0.00016 0.00000 -0.00159 -0.00159 2.29357 A74 0.75998 0.00003 0.00000 0.00054 0.00054 0.76052 A75 2.21847 0.00013 0.00000 0.00182 0.00182 2.22028 A76 1.52889 -0.00014 0.00000 -0.00212 -0.00212 1.52677 A77 1.43599 -0.00009 0.00000 -0.00067 -0.00067 1.43532 A78 1.49708 -0.00011 0.00000 -0.00103 -0.00103 1.49605 A79 2.14211 -0.00007 0.00000 -0.00049 -0.00049 2.14162 A80 2.07439 -0.00004 0.00000 0.00047 0.00047 2.07485 A81 2.07484 0.00009 0.00000 0.00000 0.00000 2.07483 A82 1.98614 0.00001 0.00000 -0.00001 -0.00002 1.98613 D1 -3.11077 0.00018 0.00000 0.00248 0.00248 -3.10830 D2 -0.32309 0.00009 0.00000 0.00066 0.00066 -0.32243 D3 -2.34392 0.00009 0.00000 0.00058 0.00058 -2.34335 D4 -1.98770 0.00004 0.00000 0.00041 0.00041 -1.98729 D5 0.62169 0.00009 0.00000 0.00175 0.00175 0.62344 D6 -2.87381 0.00000 0.00000 -0.00007 -0.00007 -2.87388 D7 1.38854 0.00000 0.00000 -0.00015 -0.00015 1.38839 D8 1.74476 -0.00005 0.00000 -0.00031 -0.00031 1.74445 D9 -1.17888 0.00005 0.00000 0.00171 0.00171 -1.17717 D10 1.60880 -0.00004 0.00000 -0.00011 -0.00011 1.60869 D11 -0.41203 -0.00005 0.00000 -0.00019 -0.00019 -0.41222 D12 -0.05581 -0.00009 0.00000 -0.00035 -0.00035 -0.05617 D13 -0.76763 0.00009 0.00000 0.00198 0.00198 -0.76565 D14 2.02006 0.00000 0.00000 0.00016 0.00016 2.02022 D15 -0.00078 0.00000 0.00000 0.00008 0.00008 -0.00070 D16 0.35544 -0.00005 0.00000 -0.00009 -0.00008 0.35536 D17 2.54527 0.00005 0.00000 0.00122 0.00122 2.54649 D18 3.00369 0.00006 0.00000 0.00132 0.00132 3.00501 D19 2.15190 0.00003 0.00000 0.00144 0.00144 2.15334 D20 -1.98801 0.00006 0.00000 0.00131 0.00131 -1.98670 D21 0.39487 0.00002 0.00000 -0.00037 -0.00037 0.39450 D22 0.85328 0.00003 0.00000 -0.00027 -0.00027 0.85301 D23 0.00150 0.00000 0.00000 -0.00015 -0.00015 0.00134 D24 2.14477 0.00002 0.00000 -0.00028 -0.00028 2.14449 D25 3.09820 0.00002 0.00000 0.00017 0.00017 3.09837 D26 -2.72657 0.00002 0.00000 0.00027 0.00027 -2.72630 D27 2.70483 -0.00001 0.00000 0.00038 0.00039 2.70522 D28 -1.43508 0.00002 0.00000 0.00026 0.00026 -1.43482 D29 2.07144 -0.00004 0.00000 -0.00045 -0.00045 2.07100 D30 2.52985 -0.00004 0.00000 -0.00034 -0.00034 2.52951 D31 1.67807 -0.00007 0.00000 -0.00023 -0.00023 1.67784 D32 -2.46184 -0.00004 0.00000 -0.00035 -0.00035 -2.46220 D33 2.02698 0.00007 0.00000 0.00088 0.00088 2.02786 D34 3.11047 -0.00018 0.00000 -0.00247 -0.00247 3.10800 D35 -0.62182 -0.00009 0.00000 -0.00186 -0.00186 -0.62368 D36 0.76750 -0.00009 0.00000 -0.00198 -0.00198 0.76553 D37 1.17644 -0.00005 0.00000 -0.00150 -0.00150 1.17493 D38 0.32278 -0.00009 0.00000 -0.00064 -0.00064 0.32214 D39 2.87368 -0.00001 0.00000 -0.00003 -0.00003 2.87365 D40 -2.02019 -0.00001 0.00000 -0.00015 -0.00015 -2.02033 D41 -1.61126 0.00004 0.00000 0.00033 0.00033 -1.61093 D42 2.34284 -0.00009 0.00000 -0.00049 -0.00049 2.34234 D43 -1.38945 0.00000 0.00000 0.00012 0.00012 -1.38933 D44 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D45 0.40880 0.00005 0.00000 0.00048 0.00048 0.40928 D46 1.98606 -0.00004 0.00000 -0.00028 -0.00028 1.98578 D47 -1.74622 0.00005 0.00000 0.00033 0.00033 -1.74590 D48 -0.35690 0.00005 0.00000 0.00021 0.00021 -0.35669 D49 0.05203 0.00009 0.00000 0.00069 0.00069 0.05271 D50 2.70450 -0.00001 0.00000 0.00041 0.00042 2.70491 D51 1.67785 -0.00006 0.00000 -0.00022 -0.00022 1.67763 D52 2.15213 0.00003 0.00000 0.00137 0.00137 2.15350 D53 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00025 D54 -1.43652 0.00003 0.00000 0.00045 0.00045 -1.43607 D55 -2.46317 -0.00003 0.00000 -0.00019 -0.00019 -2.46336 D56 -1.98889 0.00006 0.00000 0.00140 0.00140 -1.98749 D57 2.14242 0.00004 0.00000 0.00003 0.00002 2.14245 D58 3.09839 0.00001 0.00000 0.00013 0.00013 3.09852 D59 2.07174 -0.00004 0.00000 -0.00050 -0.00050 2.07124 D60 2.54602 0.00005 0.00000 0.00109 0.00109 2.54711 D61 0.39415 0.00002 0.00000 -0.00029 -0.00029 0.39386 D62 -2.72639 0.00001 0.00000 0.00023 0.00023 -2.72617 D63 2.53014 -0.00004 0.00000 -0.00041 -0.00041 2.52974 D64 3.00442 0.00005 0.00000 0.00119 0.00118 3.00561 D65 0.85255 0.00002 0.00000 -0.00019 -0.00019 0.85236 D66 0.90405 -0.00005 0.00000 -0.00057 -0.00057 0.90348 D67 -2.70501 0.00001 0.00000 -0.00038 -0.00038 -2.70539 D68 -1.67814 0.00007 0.00000 0.00023 0.00023 -1.67791 D69 0.00150 0.00000 0.00000 -0.00015 -0.00015 0.00134 D70 -2.14916 -0.00003 0.00000 -0.00169 -0.00169 -2.15085 D71 1.43584 -0.00002 0.00000 -0.00033 -0.00033 1.43552 D72 2.46272 0.00003 0.00000 0.00028 0.00028 2.46300 D73 -2.14083 -0.00004 0.00000 -0.00010 -0.00010 -2.14093 D74 1.99170 -0.00007 0.00000 -0.00164 -0.00164 1.99006 D75 -3.10066 -0.00001 0.00000 0.00006 0.00006 -3.10060 D76 -2.07379 0.00004 0.00000 0.00067 0.00067 -2.07312 D77 -0.39415 -0.00002 0.00000 0.00029 0.00029 -0.39386 D78 -2.54481 -0.00005 0.00000 -0.00125 -0.00125 -2.54606 D79 2.72387 -0.00001 0.00000 -0.00001 -0.00001 2.72386 D80 -2.53244 0.00004 0.00000 0.00060 0.00060 -2.53184 D81 -0.85280 -0.00003 0.00000 0.00021 0.00021 -0.85259 D82 -3.00346 -0.00006 0.00000 -0.00132 -0.00132 -3.00478 D83 -0.39488 -0.00002 0.00000 0.00037 0.00038 -0.39451 D84 -0.85342 -0.00002 0.00000 0.00029 0.00029 -0.85314 D85 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00025 D86 -2.14287 -0.00003 0.00000 0.00005 0.00005 -2.14282 D87 -2.54488 -0.00005 0.00000 -0.00122 -0.00122 -2.54610 D88 -3.00342 -0.00006 0.00000 -0.00131 -0.00131 -3.00473 D89 -2.14975 -0.00003 0.00000 -0.00160 -0.00160 -2.15135 D90 1.99031 -0.00006 0.00000 -0.00155 -0.00154 1.98877 D91 -3.10089 -0.00001 0.00000 0.00009 0.00009 -3.10080 D92 2.72375 -0.00001 0.00000 0.00000 0.00000 2.72376 D93 -2.70576 0.00001 0.00000 -0.00029 -0.00029 -2.70604 D94 1.43431 -0.00002 0.00000 -0.00023 -0.00023 1.43408 D95 -2.07399 0.00004 0.00000 0.00070 0.00070 -2.07329 D96 -2.53253 0.00004 0.00000 0.00061 0.00061 -2.53192 D97 -1.67886 0.00006 0.00000 0.00032 0.00032 -1.67854 D98 2.46121 0.00003 0.00000 0.00038 0.00038 2.46158 D99 2.02481 0.00008 0.00000 0.00108 0.00108 2.02588 D100 0.90520 -0.00004 0.00000 -0.00067 -0.00067 0.90454 D101 -0.41107 -0.00004 0.00000 -0.00030 -0.00030 -0.41137 D102 -0.05489 -0.00009 0.00000 -0.00045 -0.00045 -0.05534 D103 -1.17684 0.00004 0.00000 0.00147 0.00147 -1.17536 D104 1.61264 -0.00005 0.00000 -0.00049 -0.00049 1.61215 D105 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D106 0.35605 -0.00004 0.00000 -0.00014 -0.00014 0.35591 D107 -0.76589 0.00009 0.00000 0.00177 0.00177 -0.76412 D108 2.02358 -0.00001 0.00000 -0.00019 -0.00019 2.02339 D109 -2.34574 0.00010 0.00000 0.00079 0.00079 -2.34494 D110 -1.98956 0.00006 0.00000 0.00065 0.00065 -1.98891 D111 -3.11150 0.00019 0.00000 0.00257 0.00256 -3.10893 D112 -0.32203 0.00009 0.00000 0.00060 0.00060 -0.32142 D113 1.38682 0.00001 0.00000 0.00016 0.00016 1.38698 D114 1.74300 -0.00004 0.00000 0.00001 0.00001 1.74301 D115 0.62106 0.00009 0.00000 0.00193 0.00193 0.62299 D116 -2.87265 0.00000 0.00000 -0.00004 -0.00004 -2.87269 D117 -0.00078 0.00000 0.00000 0.00008 0.00008 -0.00070 D118 0.40807 0.00005 0.00000 0.00057 0.00057 0.40864 D119 2.34376 -0.00010 0.00000 -0.00059 -0.00059 2.34316 D120 -1.38948 0.00000 0.00000 0.00021 0.00021 -1.38927 D121 -0.35744 0.00005 0.00000 0.00028 0.00028 -0.35717 D122 0.05140 0.00010 0.00000 0.00077 0.00077 0.05218 D123 1.98709 -0.00005 0.00000 -0.00040 -0.00040 1.98670 D124 -1.74615 0.00004 0.00000 0.00041 0.00041 -1.74573 D125 0.76570 -0.00008 0.00000 -0.00175 -0.00174 0.76395 D126 1.17455 -0.00003 0.00000 -0.00125 -0.00125 1.17330 D127 3.11024 -0.00018 0.00000 -0.00242 -0.00242 3.10782 D128 -0.62300 -0.00009 0.00000 -0.00161 -0.00161 -0.62461 D129 -2.02373 0.00001 0.00000 0.00021 0.00020 -2.02352 D130 -1.61488 0.00006 0.00000 0.00070 0.00070 -1.61418 D131 0.32081 -0.00009 0.00000 -0.00047 -0.00047 0.32034 D132 2.87075 0.00001 0.00000 0.00034 0.00034 2.87109 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003734 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-8.529928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980868 -1.207308 -0.237187 2 1 0 1.299696 -2.125262 0.224622 3 1 0 0.850459 -1.279512 -1.301112 4 6 0 1.402682 -0.000432 0.306528 5 6 0 0.981446 1.207171 -0.236044 6 1 0 1.769302 -0.001026 1.318101 7 1 0 1.300535 2.124472 0.226866 8 1 0 0.851248 1.280639 -1.299909 9 6 0 -0.980854 -1.207010 0.236867 10 1 0 -1.301092 -2.124872 -0.224141 11 1 0 -0.848378 -1.279403 1.300543 12 6 0 -1.403180 0.000053 -0.306113 13 6 0 -0.980769 1.207549 0.235942 14 1 0 -1.772815 -0.000417 -1.316567 15 1 0 -1.300281 2.124886 -0.226641 16 1 0 -0.849750 1.281190 1.299704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075898 0.000000 3 H 1.074317 1.801380 0.000000 4 C 1.389281 2.128900 2.127322 0.000000 5 C 2.414479 3.379142 2.708342 1.389291 0.000000 6 H 2.120298 2.434873 3.055990 1.075961 2.120336 7 H 3.379096 4.249734 3.758243 2.128849 1.075893 8 H 2.708517 3.758386 2.560151 2.127407 1.074317 9 C 2.018187 2.458505 2.392559 2.672438 3.146829 10 H 2.459560 2.639221 2.550230 3.479260 4.038890 11 H 2.390806 2.547019 3.107194 2.773284 3.448537 12 C 2.673230 3.479107 2.776004 2.871967 2.673665 13 C 3.146967 4.038350 3.449840 2.673020 2.018181 14 H 3.194436 4.041108 2.918542 3.566261 3.195583 15 H 4.038227 5.002727 4.167744 3.479548 2.459384 16 H 3.450481 4.168913 4.026431 2.775321 2.391083 6 7 8 9 10 6 H 0.000000 7 H 2.434805 0.000000 8 H 3.056054 1.801375 0.000000 9 C 3.191680 4.037773 3.450605 0.000000 10 H 4.039375 5.002879 4.169814 1.075896 0.000000 11 H 2.913212 4.166171 4.025530 1.074336 1.801230 12 C 3.564087 3.479555 2.776684 1.389312 2.128955 13 C 3.192900 2.458694 2.391749 2.414559 3.379247 14 H 4.414529 4.042626 2.920118 2.120430 2.435000 15 H 4.040801 2.640060 2.548280 3.379113 4.249759 16 H 2.916136 2.546730 3.106667 2.708865 3.758600 11 12 13 14 15 11 H 0.000000 12 C 2.127477 0.000000 13 C 2.708474 1.389353 0.000000 14 H 3.056084 1.075940 2.120567 0.000000 15 H 3.758416 2.128807 1.075909 2.434777 0.000000 16 H 2.560593 2.127497 1.074327 3.056050 1.801258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977105 -1.206331 -0.256983 2 1 0 1.306158 -2.123932 0.198308 3 1 0 0.825263 -1.278724 -1.318048 4 6 0 1.408596 0.001007 0.278044 5 6 0 0.975223 1.208148 -0.255930 6 1 0 1.795615 0.000844 1.281990 7 1 0 1.302673 2.125801 0.200398 8 1 0 0.823444 1.281427 -1.316943 9 6 0 -0.974620 -1.208022 0.256678 10 1 0 -1.303179 -2.126237 -0.197724 11 1 0 -0.820568 -1.280223 1.317458 12 6 0 -1.409090 -0.001422 -0.277681 13 6 0 -0.977035 1.206535 0.255674 14 1 0 -1.799100 -0.002326 -1.280447 15 1 0 -1.306788 2.123519 -0.200376 16 1 0 -0.824589 1.280367 1.316565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852024 4.0450695 2.4742910 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 231.8270537628 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) = -231.619306189 A.U. after 8 cycles Convg = 0.5697D-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 0.000209090 0.000409619 -0.000148688 2 1 -0.000307960 -0.000158976 0.000097147 3 1 -0.000036657 -0.000006055 0.000033923 4 6 0.000790913 0.000006435 0.000293209 5 6 0.000171417 -0.000412448 -0.000180240 6 1 0.000228236 0.000002999 -0.000100591 7 1 -0.000315110 0.000166291 0.000093971 8 1 0.000009369 -0.000007057 0.000026977 9 6 -0.000202075 0.000410841 0.000197766 10 1 0.000344108 -0.000161148 -0.000135774 11 1 -0.000055810 0.000014801 -0.000039884 12 6 -0.000782487 0.000002727 -0.000253869 13 6 -0.000231386 -0.000422269 0.000186643 14 1 -0.000147018 0.000007445 0.000070545 15 1 0.000333873 0.000166792 -0.000104000 16 1 -0.000008505 -0.000019996 -0.000037135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790913 RMS 0.000251934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139985 RMS 0.000057965 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02287 0.01496 0.01739 0.01878 0.02042 Eigenvalues --- 0.02381 0.02725 0.03247 0.03705 0.03994 Eigenvalues --- 0.04139 0.04172 0.04196 0.04485 0.04948 Eigenvalues --- 0.04969 0.05179 0.05258 0.05790 0.05986 Eigenvalues --- 0.06119 0.06813 0.06840 0.09619 0.10176 Eigenvalues --- 0.10232 0.10574 0.11603 0.24761 0.24881 Eigenvalues --- 0.25025 0.25987 0.26947 0.27512 0.27786 Eigenvalues --- 0.28210 0.31682 0.32325 0.32436 0.33059 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31414 0.31387 -0.23632 0.23615 -0.23602 R8 R25 R6 R9 R22 1 0.23541 -0.16372 0.16320 0.16053 -0.16031 RFO step: Lambda0=6.452546830D-13 Lambda=-2.59222393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145955 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R2 2.03016 -0.00002 0.00000 -0.00022 -0.00022 2.02995 R3 2.62536 -0.00006 0.00000 0.00024 0.00024 2.62560 R4 3.81382 0.00007 0.00000 -0.00080 -0.00080 3.81302 R5 4.64790 -0.00004 0.00000 -0.00636 -0.00637 4.64153 R6 4.51797 -0.00001 0.00000 -0.00265 -0.00266 4.51531 R7 5.05167 0.00013 0.00000 0.00401 0.00401 5.05569 R8 4.64590 -0.00003 0.00000 -0.00571 -0.00571 4.64019 R9 4.52128 -0.00003 0.00000 -0.00436 -0.00436 4.51692 R10 5.24589 0.00003 0.00000 -0.00024 -0.00023 5.24565 R11 2.62538 -0.00005 0.00000 0.00025 0.00025 2.62563 R12 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03313 R13 5.05018 0.00014 0.00000 0.00468 0.00469 5.05486 R14 5.24075 0.00005 0.00000 0.00231 0.00231 5.24306 R15 5.05128 0.00013 0.00000 0.00422 0.00422 5.05550 R16 5.24460 0.00004 0.00000 0.00035 0.00036 5.24495 R17 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R18 2.03016 -0.00003 0.00000 -0.00021 -0.00021 2.02996 R19 5.05249 0.00013 0.00000 0.00386 0.00386 5.05635 R20 3.81381 0.00007 0.00000 -0.00082 -0.00082 3.81299 R21 4.64756 -0.00004 0.00000 -0.00630 -0.00630 4.64126 R22 4.51849 -0.00002 0.00000 -0.00346 -0.00347 4.51503 R23 4.64626 -0.00003 0.00000 -0.00585 -0.00585 4.64041 R24 5.24717 0.00003 0.00000 -0.00001 -0.00001 5.24716 R25 4.51975 -0.00002 0.00000 -0.00342 -0.00342 4.51633 R26 2.03315 0.00008 0.00000 0.00016 0.00017 2.03331 R27 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R28 2.62542 -0.00006 0.00000 0.00024 0.00024 2.62566 R29 2.62550 -0.00007 0.00000 0.00020 0.00020 2.62569 R30 2.03323 -0.00002 0.00000 -0.00013 -0.00013 2.03310 R31 2.03317 0.00008 0.00000 0.00015 0.00015 2.03332 R32 2.03018 -0.00003 0.00000 -0.00022 -0.00021 2.02997 A1 1.98636 0.00000 0.00000 -0.00001 -0.00002 1.98634 A2 2.07512 -0.00003 0.00000 0.00137 0.00138 2.07650 A3 1.52515 -0.00010 0.00000 -0.00455 -0.00456 1.52059 A4 1.49566 -0.00007 0.00000 -0.00227 -0.00227 1.49339 A5 2.29254 -0.00011 0.00000 -0.00374 -0.00375 2.28879 A6 2.07467 0.00007 0.00000 -0.00010 -0.00010 2.07456 A7 1.43796 -0.00007 0.00000 -0.00182 -0.00181 1.43615 A8 2.14368 -0.00006 0.00000 -0.00171 -0.00171 2.14198 A9 2.21893 0.00009 0.00000 0.00373 0.00373 2.22266 A10 1.45908 0.00012 0.00000 0.00322 0.00322 1.46230 A11 0.76044 0.00002 0.00000 0.00082 0.00082 0.76127 A12 0.85158 -0.00002 0.00000 0.00044 0.00044 0.85202 A13 0.86038 -0.00002 0.00000 -0.00034 -0.00034 0.86004 A14 2.10621 -0.00014 0.00000 -0.00290 -0.00290 2.10331 A15 2.06113 0.00006 0.00000 0.00097 0.00097 2.06210 A16 1.68255 -0.00012 0.00000 -0.00323 -0.00324 1.67931 A17 1.87004 -0.00010 0.00000 -0.00338 -0.00338 1.86666 A18 2.06117 0.00006 0.00000 0.00107 0.00107 2.06224 A19 1.68287 -0.00012 0.00000 -0.00330 -0.00330 1.67957 A20 1.86997 -0.00011 0.00000 -0.00339 -0.00339 1.86658 A21 1.90515 0.00005 0.00000 0.00224 0.00224 1.90739 A22 1.51010 0.00007 0.00000 0.00252 0.00253 1.51263 A23 1.90594 0.00005 0.00000 0.00206 0.00206 1.90800 A24 1.51111 0.00006 0.00000 0.00223 0.00223 1.51334 A25 0.93735 -0.00009 0.00000 -0.00165 -0.00165 0.93570 A26 1.04022 -0.00008 0.00000 -0.00154 -0.00154 1.03868 A27 1.04039 -0.00008 0.00000 -0.00166 -0.00166 1.03873 A28 0.95933 -0.00006 0.00000 -0.00154 -0.00155 0.95779 A29 2.07503 -0.00003 0.00000 0.00134 0.00135 2.07638 A30 2.07479 0.00005 0.00000 -0.00020 -0.00020 2.07459 A31 1.45878 0.00012 0.00000 0.00327 0.00328 1.46206 A32 2.21950 0.00009 0.00000 0.00350 0.00350 2.22300 A33 1.98636 0.00001 0.00000 -0.00001 -0.00002 1.98634 A34 2.29258 -0.00012 0.00000 -0.00378 -0.00379 2.28880 A35 1.52615 -0.00010 0.00000 -0.00487 -0.00487 1.52128 A36 1.49512 -0.00007 0.00000 -0.00219 -0.00218 1.49294 A37 1.43622 -0.00005 0.00000 -0.00098 -0.00098 1.43524 A38 2.14254 -0.00004 0.00000 -0.00098 -0.00098 2.14156 A39 0.85145 -0.00002 0.00000 0.00048 0.00048 0.85193 A40 0.86026 -0.00002 0.00000 -0.00025 -0.00026 0.86000 A41 0.76045 0.00002 0.00000 0.00087 0.00087 0.76132 A42 0.76044 0.00001 0.00000 0.00087 0.00087 0.76131 A43 0.85187 -0.00002 0.00000 0.00034 0.00034 0.85221 A44 1.52611 -0.00011 0.00000 -0.00487 -0.00487 1.52124 A45 1.43577 -0.00004 0.00000 -0.00073 -0.00073 1.43504 A46 2.21998 0.00008 0.00000 0.00328 0.00329 2.22327 A47 0.86026 -0.00001 0.00000 -0.00028 -0.00028 0.85998 A48 1.49727 -0.00009 0.00000 -0.00288 -0.00287 1.49439 A49 2.14125 -0.00003 0.00000 -0.00047 -0.00047 2.14078 A50 2.29403 -0.00012 0.00000 -0.00428 -0.00428 2.28975 A51 1.45961 0.00011 0.00000 0.00298 0.00298 1.46259 A52 1.98608 0.00002 0.00000 0.00006 0.00006 1.98614 A53 2.07517 -0.00002 0.00000 0.00127 0.00127 2.07645 A54 2.07485 0.00004 0.00000 -0.00019 -0.00019 2.07465 A55 0.93704 -0.00009 0.00000 -0.00153 -0.00153 0.93551 A56 1.03961 -0.00007 0.00000 -0.00137 -0.00137 1.03823 A57 1.68235 -0.00011 0.00000 -0.00314 -0.00314 1.67921 A58 1.90752 0.00004 0.00000 0.00157 0.00157 1.90909 A59 1.03960 -0.00007 0.00000 -0.00132 -0.00132 1.03828 A60 0.95839 -0.00005 0.00000 -0.00121 -0.00122 0.95717 A61 1.86881 -0.00009 0.00000 -0.00294 -0.00295 1.86586 A62 1.51285 0.00005 0.00000 0.00168 0.00168 1.51453 A63 1.68192 -0.00011 0.00000 -0.00296 -0.00296 1.67896 A64 1.90839 0.00004 0.00000 0.00126 0.00126 1.90965 A65 1.86896 -0.00009 0.00000 -0.00299 -0.00300 1.86596 A66 1.51377 0.00005 0.00000 0.00139 0.00139 1.51517 A67 2.10621 -0.00013 0.00000 -0.00291 -0.00291 2.10330 A68 2.06132 0.00006 0.00000 0.00102 0.00102 2.06234 A69 2.06148 0.00005 0.00000 0.00091 0.00091 2.06239 A70 0.85170 -0.00002 0.00000 0.00040 0.00040 0.85210 A71 0.86028 -0.00002 0.00000 -0.00031 -0.00031 0.85996 A72 1.45920 0.00012 0.00000 0.00315 0.00315 1.46236 A73 2.29357 -0.00012 0.00000 -0.00410 -0.00411 2.28946 A74 0.76052 0.00001 0.00000 0.00081 0.00081 0.76134 A75 2.22028 0.00009 0.00000 0.00327 0.00327 2.22355 A76 1.52677 -0.00011 0.00000 -0.00508 -0.00509 1.52168 A77 1.43532 -0.00005 0.00000 -0.00096 -0.00096 1.43436 A78 1.49605 -0.00008 0.00000 -0.00244 -0.00243 1.49362 A79 2.14162 -0.00004 0.00000 -0.00100 -0.00101 2.14061 A80 2.07485 -0.00002 0.00000 0.00144 0.00145 2.07630 A81 2.07483 0.00006 0.00000 -0.00011 -0.00011 2.07472 A82 1.98613 0.00000 0.00000 0.00005 0.00004 1.98617 D1 -3.10830 0.00013 0.00000 0.00530 0.00529 -3.10301 D2 -0.32243 0.00008 0.00000 0.00283 0.00283 -0.31960 D3 -2.34335 0.00007 0.00000 0.00209 0.00209 -2.34126 D4 -1.98729 0.00004 0.00000 0.00175 0.00175 -1.98554 D5 0.62344 0.00006 0.00000 0.00302 0.00302 0.62646 D6 -2.87388 0.00001 0.00000 0.00056 0.00056 -2.87332 D7 1.38839 0.00000 0.00000 -0.00019 -0.00019 1.38821 D8 1.74445 -0.00003 0.00000 -0.00053 -0.00053 1.74392 D9 -1.17717 0.00003 0.00000 0.00299 0.00299 -1.17419 D10 1.60869 -0.00002 0.00000 0.00052 0.00052 1.60922 D11 -0.41222 -0.00003 0.00000 -0.00022 -0.00022 -0.41244 D12 -0.05617 -0.00006 0.00000 -0.00056 -0.00056 -0.05673 D13 -0.76565 0.00005 0.00000 0.00344 0.00344 -0.76221 D14 2.02022 0.00001 0.00000 0.00098 0.00098 2.02120 D15 -0.00070 0.00000 0.00000 0.00024 0.00024 -0.00046 D16 0.35536 -0.00003 0.00000 -0.00011 -0.00011 0.35525 D17 2.54649 0.00004 0.00000 0.00283 0.00282 2.54931 D18 3.00501 0.00005 0.00000 0.00307 0.00307 3.00808 D19 2.15334 0.00002 0.00000 0.00296 0.00296 2.15630 D20 -1.98670 0.00004 0.00000 0.00301 0.00300 -1.98370 D21 0.39450 0.00002 0.00000 -0.00059 -0.00059 0.39391 D22 0.85301 0.00003 0.00000 -0.00034 -0.00034 0.85267 D23 0.00134 0.00000 0.00000 -0.00045 -0.00045 0.00089 D24 2.14449 0.00002 0.00000 -0.00041 -0.00041 2.14408 D25 3.09837 0.00001 0.00000 0.00043 0.00043 3.09880 D26 -2.72630 0.00002 0.00000 0.00068 0.00068 -2.72562 D27 2.70522 -0.00001 0.00000 0.00056 0.00056 2.70578 D28 -1.43482 0.00001 0.00000 0.00061 0.00061 -1.43421 D29 2.07100 -0.00003 0.00000 -0.00069 -0.00070 2.07030 D30 2.52951 -0.00002 0.00000 -0.00045 -0.00045 2.52906 D31 1.67784 -0.00005 0.00000 -0.00056 -0.00056 1.67728 D32 -2.46220 -0.00003 0.00000 -0.00052 -0.00052 -2.46271 D33 2.02786 0.00005 0.00000 0.00181 0.00181 2.02967 D34 3.10800 -0.00013 0.00000 -0.00530 -0.00529 3.10270 D35 -0.62368 -0.00006 0.00000 -0.00327 -0.00326 -0.62694 D36 0.76553 -0.00005 0.00000 -0.00342 -0.00342 0.76211 D37 1.17493 -0.00002 0.00000 -0.00228 -0.00227 1.17266 D38 0.32214 -0.00008 0.00000 -0.00282 -0.00281 0.31932 D39 2.87365 -0.00002 0.00000 -0.00078 -0.00078 2.87287 D40 -2.02033 -0.00001 0.00000 -0.00093 -0.00094 -2.02127 D41 -1.61093 0.00002 0.00000 0.00020 0.00021 -1.61072 D42 2.34234 -0.00007 0.00000 -0.00187 -0.00186 2.34048 D43 -1.38933 -0.00001 0.00000 0.00017 0.00017 -1.38916 D44 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D45 0.40928 0.00003 0.00000 0.00116 0.00116 0.41044 D46 1.98578 -0.00004 0.00000 -0.00135 -0.00135 1.98443 D47 -1.74590 0.00002 0.00000 0.00069 0.00069 -1.74521 D48 -0.35669 0.00003 0.00000 0.00054 0.00053 -0.35616 D49 0.05271 0.00006 0.00000 0.00167 0.00167 0.05439 D50 2.70491 -0.00001 0.00000 0.00064 0.00064 2.70555 D51 1.67763 -0.00005 0.00000 -0.00057 -0.00057 1.67706 D52 2.15350 0.00002 0.00000 0.00276 0.00276 2.15626 D53 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00022 D54 -1.43607 0.00002 0.00000 0.00103 0.00103 -1.43504 D55 -2.46336 -0.00002 0.00000 -0.00018 -0.00018 -2.46354 D56 -1.98749 0.00005 0.00000 0.00316 0.00315 -1.98434 D57 2.14245 0.00003 0.00000 0.00036 0.00036 2.14281 D58 3.09852 0.00001 0.00000 0.00033 0.00033 3.09885 D59 2.07124 -0.00003 0.00000 -0.00088 -0.00088 2.07036 D60 2.54711 0.00004 0.00000 0.00245 0.00245 2.54956 D61 0.39386 0.00002 0.00000 -0.00034 -0.00034 0.39351 D62 -2.72617 0.00002 0.00000 0.00060 0.00060 -2.72557 D63 2.52974 -0.00002 0.00000 -0.00061 -0.00061 2.52912 D64 3.00561 0.00005 0.00000 0.00272 0.00272 3.00832 D65 0.85236 0.00002 0.00000 -0.00007 -0.00007 0.85228 D66 0.90348 -0.00003 0.00000 -0.00100 -0.00100 0.90248 D67 -2.70539 0.00001 0.00000 -0.00055 -0.00055 -2.70594 D68 -1.67791 0.00005 0.00000 0.00057 0.00057 -1.67735 D69 0.00134 0.00000 0.00000 -0.00045 -0.00045 0.00089 D70 -2.15085 -0.00003 0.00000 -0.00374 -0.00374 -2.15459 D71 1.43552 -0.00002 0.00000 -0.00080 -0.00080 1.43472 D72 2.46300 0.00002 0.00000 0.00032 0.00032 2.46332 D73 -2.14093 -0.00003 0.00000 -0.00070 -0.00070 -2.14163 D74 1.99006 -0.00005 0.00000 -0.00399 -0.00399 1.98607 D75 -3.10060 -0.00001 0.00000 0.00025 0.00025 -3.10035 D76 -2.07312 0.00003 0.00000 0.00137 0.00137 -2.07175 D77 -0.39386 -0.00002 0.00000 0.00034 0.00035 -0.39352 D78 -2.54606 -0.00004 0.00000 -0.00295 -0.00294 -2.54900 D79 2.72386 -0.00001 0.00000 0.00008 0.00007 2.72393 D80 -2.53184 0.00002 0.00000 0.00119 0.00119 -2.53065 D81 -0.85259 -0.00002 0.00000 0.00017 0.00017 -0.85242 D82 -3.00478 -0.00005 0.00000 -0.00312 -0.00311 -3.00790 D83 -0.39451 -0.00002 0.00000 0.00059 0.00059 -0.39391 D84 -0.85314 -0.00002 0.00000 0.00036 0.00036 -0.85278 D85 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00021 D86 -2.14282 -0.00002 0.00000 -0.00018 -0.00018 -2.14300 D87 -2.54610 -0.00004 0.00000 -0.00282 -0.00281 -2.54891 D88 -3.00473 -0.00005 0.00000 -0.00305 -0.00304 -3.00778 D89 -2.15135 -0.00003 0.00000 -0.00344 -0.00343 -2.15478 D90 1.98877 -0.00005 0.00000 -0.00359 -0.00358 1.98519 D91 -3.10080 -0.00001 0.00000 0.00038 0.00038 -3.10042 D92 2.72376 -0.00002 0.00000 0.00015 0.00014 2.72390 D93 -2.70604 0.00001 0.00000 -0.00024 -0.00025 -2.70629 D94 1.43408 -0.00002 0.00000 -0.00039 -0.00039 1.43368 D95 -2.07329 0.00003 0.00000 0.00151 0.00151 -2.07178 D96 -2.53192 0.00002 0.00000 0.00128 0.00128 -2.53065 D97 -1.67854 0.00005 0.00000 0.00089 0.00088 -1.67765 D98 2.46158 0.00002 0.00000 0.00074 0.00074 2.46232 D99 2.02588 0.00006 0.00000 0.00240 0.00241 2.02829 D100 0.90454 -0.00003 0.00000 -0.00131 -0.00131 0.90323 D101 -0.41137 -0.00003 0.00000 -0.00057 -0.00058 -0.41195 D102 -0.05534 -0.00006 0.00000 -0.00092 -0.00092 -0.05625 D103 -1.17536 0.00002 0.00000 0.00228 0.00227 -1.17309 D104 1.61215 -0.00003 0.00000 -0.00059 -0.00059 1.61156 D105 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D106 0.35591 -0.00003 0.00000 -0.00033 -0.00032 0.35558 D107 -0.76412 0.00005 0.00000 0.00287 0.00287 -0.76125 D108 2.02339 0.00000 0.00000 0.00000 0.00000 2.02339 D109 -2.34494 0.00008 0.00000 0.00271 0.00271 -2.34224 D110 -1.98891 0.00006 0.00000 0.00237 0.00237 -1.98654 D111 -3.10893 0.00013 0.00000 0.00556 0.00556 -3.10338 D112 -0.32142 0.00008 0.00000 0.00269 0.00269 -0.31873 D113 1.38698 0.00001 0.00000 0.00062 0.00062 1.38760 D114 1.74301 -0.00001 0.00000 0.00028 0.00028 1.74330 D115 0.62299 0.00006 0.00000 0.00348 0.00347 0.62646 D116 -2.87269 0.00001 0.00000 0.00061 0.00061 -2.87208 D117 -0.00070 0.00000 0.00000 0.00024 0.00024 -0.00046 D118 0.40864 0.00003 0.00000 0.00138 0.00138 0.41002 D119 2.34316 -0.00008 0.00000 -0.00207 -0.00207 2.34110 D120 -1.38927 -0.00001 0.00000 0.00046 0.00046 -1.38881 D121 -0.35717 0.00003 0.00000 0.00070 0.00070 -0.35647 D122 0.05218 0.00006 0.00000 0.00184 0.00184 0.05402 D123 1.98670 -0.00005 0.00000 -0.00160 -0.00160 1.98509 D124 -1.74573 0.00002 0.00000 0.00092 0.00092 -1.74482 D125 0.76395 -0.00005 0.00000 -0.00280 -0.00280 0.76116 D126 1.17330 -0.00001 0.00000 -0.00166 -0.00165 1.17164 D127 3.10782 -0.00013 0.00000 -0.00511 -0.00510 3.10272 D128 -0.62461 -0.00006 0.00000 -0.00258 -0.00258 -0.62719 D129 -2.02352 0.00000 0.00000 0.00005 0.00005 -2.02348 D130 -1.61418 0.00004 0.00000 0.00119 0.00119 -1.61299 D131 0.32034 -0.00007 0.00000 -0.00226 -0.00226 0.31808 D132 2.87109 -0.00001 0.00000 0.00027 0.00027 2.87136 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008858 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-1.296429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980819 -1.206392 -0.236111 2 1 0 1.295796 -2.125825 0.225591 3 1 0 0.849206 -1.278142 -1.299803 4 6 0 1.405689 -0.000303 0.307297 5 6 0 0.981303 1.206315 -0.235355 6 1 0 1.773989 -0.000775 1.318181 7 1 0 1.296488 2.125256 0.227184 8 1 0 0.850143 1.278950 -1.299049 9 6 0 -0.980938 -1.206171 0.236000 10 1 0 -1.296904 -2.125486 -0.225266 11 1 0 -0.848317 -1.278082 1.299580 12 6 0 -1.406008 0.000071 -0.306985 13 6 0 -0.980778 1.206584 0.235321 14 1 0 -1.776384 -0.000221 -1.317094 15 1 0 -1.296206 2.125587 -0.226942 16 1 0 -0.848782 1.279352 1.298909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 H 1.074202 1.801343 0.000000 4 C 1.389409 2.129929 2.127279 0.000000 5 C 2.412707 3.378540 2.706109 1.389425 0.000000 6 H 2.120957 2.436855 3.056261 1.075887 2.121060 7 H 3.378486 4.251081 3.756976 2.129869 1.075982 8 H 2.706259 3.757077 2.557093 2.127314 1.074208 9 C 2.017766 2.455481 2.390250 2.674918 3.145259 10 H 2.456191 2.631609 2.545272 3.479085 4.036239 11 H 2.389399 2.543490 3.104573 2.774507 3.446123 12 C 2.675354 3.478910 2.775879 2.878017 2.675707 13 C 3.145245 4.035819 3.446638 2.675253 2.017746 14 H 3.197740 4.041826 2.920120 3.572707 3.198550 15 H 4.035717 4.999776 4.164036 3.479232 2.456049 16 H 3.447122 4.164908 4.022094 2.775509 2.389249 6 7 8 9 10 6 H 0.000000 7 H 2.436860 0.000000 8 H 3.056319 1.801346 0.000000 9 C 3.195891 4.035487 3.447472 0.000000 10 H 4.040670 4.999920 4.165694 1.075983 0.000000 11 H 2.916908 4.163284 4.021947 1.074226 1.801243 12 C 3.571212 3.479258 2.776678 1.389438 2.129923 13 C 3.196724 2.455599 2.389937 2.412756 3.378575 14 H 4.421519 4.042894 2.921514 2.121121 2.436953 15 H 4.041648 2.632165 2.544213 3.378510 4.251073 16 H 2.918566 2.542898 3.104148 2.706486 3.757239 11 12 13 14 15 11 H 0.000000 12 C 2.127380 0.000000 13 C 2.706245 1.389457 0.000000 14 H 3.056341 1.075872 2.121170 0.000000 15 H 3.757106 2.129856 1.075987 2.436814 0.000000 16 H 2.557435 2.127430 1.074215 3.056342 1.801256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975554 -1.206402 -0.257163 2 1 0 1.300389 -2.125827 0.197673 3 1 0 0.821131 -1.278160 -1.317783 4 6 0 1.411972 -0.000303 0.276991 5 6 0 0.976009 1.206305 -0.256428 6 1 0 1.801895 -0.000763 1.279734 7 1 0 1.301038 2.125253 0.199233 8 1 0 0.822037 1.278933 -1.317061 9 6 0 -0.975613 -1.206215 0.256965 10 1 0 -1.301395 -2.125537 -0.197405 11 1 0 -0.820183 -1.278118 1.317452 12 6 0 -1.412267 0.000017 -0.276772 13 6 0 -0.975512 1.206541 0.256272 14 1 0 -1.804248 -0.000286 -1.278695 15 1 0 -1.300810 2.125536 -0.199115 16 1 0 -0.820709 1.279316 1.316780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903445 4.0398372 2.4734562 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 231.8179587706 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) = -231.619320168 A.U. after 9 cycles Convg = 0.3464D-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 0.000184244 0.000079564 -0.000134864 2 1 -0.000054103 -0.000038701 0.000015123 3 1 0.000069742 -0.000009956 -0.000055596 4 6 -0.000135482 -0.000004242 0.000147211 5 6 0.000183318 -0.000092014 -0.000154971 6 1 0.000151807 0.000009417 -0.000055685 7 1 -0.000062096 0.000044562 0.000009604 8 1 0.000080550 0.000002625 -0.000053791 9 6 -0.000205178 0.000090215 0.000160525 10 1 0.000082788 -0.000042755 -0.000037700 11 1 -0.000105237 0.000006174 0.000040706 12 6 0.000128897 0.000006729 -0.000100900 13 6 -0.000196986 -0.000086278 0.000157706 14 1 -0.000091439 0.000001872 0.000033298 15 1 0.000071457 0.000045776 -0.000019853 16 1 -0.000102285 -0.000012989 0.000049187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205178 RMS 0.000096374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059565 RMS 0.000015433 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02284 0.00906 0.01734 0.01791 0.02041 Eigenvalues --- 0.02097 0.02412 0.03248 0.03706 0.03945 Eigenvalues --- 0.04036 0.04159 0.04189 0.04490 0.04944 Eigenvalues --- 0.04961 0.05163 0.05186 0.05791 0.05986 Eigenvalues --- 0.06115 0.06819 0.06850 0.09626 0.10148 Eigenvalues --- 0.10230 0.10577 0.11489 0.24784 0.24887 Eigenvalues --- 0.25047 0.25908 0.26964 0.27541 0.27752 Eigenvalues --- 0.28219 0.31672 0.32339 0.32415 0.33062 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31418 0.31399 -0.23613 0.23600 -0.23582 R8 R25 R6 R9 R22 1 0.23528 -0.16360 0.16316 0.16041 -0.16019 RFO step: Lambda0=9.356231068D-14 Lambda=-2.66855601D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038412 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00000 0.00000 2.03331 R2 2.02995 0.00000 0.00000 0.00002 0.00002 2.02996 R3 2.62560 -0.00002 0.00000 -0.00019 -0.00019 2.62541 R4 3.81302 0.00004 0.00000 0.00398 0.00399 3.81701 R5 4.64153 0.00001 0.00000 0.00202 0.00202 4.64355 R6 4.51531 0.00006 0.00000 0.00329 0.00329 4.51860 R7 5.05569 0.00001 0.00000 0.00259 0.00259 5.05828 R8 4.64019 0.00002 0.00000 0.00225 0.00225 4.64244 R9 4.51692 0.00005 0.00000 0.00295 0.00295 4.51987 R10 5.24565 0.00002 0.00000 0.00178 0.00178 5.24743 R11 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R12 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03312 R13 5.05486 0.00001 0.00000 0.00271 0.00271 5.05757 R14 5.24306 0.00002 0.00000 0.00232 0.00232 5.24537 R15 5.05550 0.00001 0.00000 0.00260 0.00260 5.05810 R16 5.24495 0.00002 0.00000 0.00182 0.00182 5.24677 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R19 5.05635 0.00001 0.00000 0.00249 0.00249 5.05884 R20 3.81299 0.00004 0.00000 0.00397 0.00397 3.81696 R21 4.64126 0.00001 0.00000 0.00209 0.00209 4.64335 R22 4.51503 0.00006 0.00000 0.00317 0.00317 4.51819 R23 4.64041 0.00001 0.00000 0.00216 0.00216 4.64256 R24 5.24716 0.00002 0.00000 0.00170 0.00170 5.24886 R25 4.51633 0.00005 0.00000 0.00311 0.00311 4.51944 R26 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R27 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R28 2.62566 -0.00002 0.00000 -0.00020 -0.00020 2.62545 R29 2.62569 -0.00002 0.00000 -0.00021 -0.00021 2.62549 R30 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03310 R31 2.03332 0.00002 0.00000 0.00000 0.00000 2.03333 R32 2.02997 -0.00001 0.00000 0.00001 0.00001 2.02998 A1 1.98634 0.00000 0.00000 0.00022 0.00022 1.98656 A2 2.07650 0.00000 0.00000 0.00046 0.00046 2.07696 A3 1.52059 -0.00002 0.00000 -0.00080 -0.00080 1.51980 A4 1.49339 -0.00001 0.00000 -0.00047 -0.00047 1.49292 A5 2.28879 -0.00002 0.00000 -0.00111 -0.00111 2.28767 A6 2.07456 0.00001 0.00000 0.00015 0.00015 2.07471 A7 1.43615 0.00000 0.00000 -0.00019 -0.00019 1.43595 A8 2.14198 0.00000 0.00000 -0.00070 -0.00070 2.14128 A9 2.22266 0.00000 0.00000 -0.00042 -0.00042 2.22224 A10 1.46230 0.00000 0.00000 -0.00001 -0.00001 1.46229 A11 0.76127 0.00000 0.00000 -0.00039 -0.00039 0.76087 A12 0.85202 0.00000 0.00000 -0.00037 -0.00037 0.85165 A13 0.86004 -0.00001 0.00000 -0.00054 -0.00054 0.85950 A14 2.10331 -0.00001 0.00000 -0.00002 -0.00002 2.10328 A15 2.06210 0.00001 0.00000 0.00024 0.00024 2.06234 A16 1.67931 -0.00001 0.00000 0.00001 0.00001 1.67932 A17 1.86666 -0.00001 0.00000 -0.00004 -0.00004 1.86662 A18 2.06224 0.00001 0.00000 0.00021 0.00021 2.06246 A19 1.67957 -0.00001 0.00000 -0.00003 -0.00003 1.67954 A20 1.86658 -0.00001 0.00000 -0.00003 -0.00003 1.86655 A21 1.90739 0.00002 0.00000 0.00046 0.00046 1.90785 A22 1.51263 0.00002 0.00000 0.00065 0.00065 1.51328 A23 1.90800 0.00001 0.00000 0.00037 0.00037 1.90837 A24 1.51334 0.00002 0.00000 0.00053 0.00053 1.51387 A25 0.93570 -0.00001 0.00000 -0.00062 -0.00062 0.93508 A26 1.03868 -0.00002 0.00000 -0.00067 -0.00067 1.03801 A27 1.03873 -0.00002 0.00000 -0.00067 -0.00067 1.03805 A28 0.95779 -0.00002 0.00000 -0.00065 -0.00065 0.95714 A29 2.07638 0.00000 0.00000 0.00045 0.00045 2.07682 A30 2.07459 0.00000 0.00000 0.00019 0.00019 2.07478 A31 1.46206 0.00001 0.00000 0.00003 0.00003 1.46208 A32 2.22300 0.00000 0.00000 -0.00048 -0.00048 2.22253 A33 1.98634 0.00000 0.00000 0.00019 0.00019 1.98653 A34 2.28880 -0.00002 0.00000 -0.00115 -0.00115 2.28765 A35 1.52128 -0.00002 0.00000 -0.00093 -0.00093 1.52035 A36 1.49294 -0.00001 0.00000 -0.00044 -0.00044 1.49250 A37 1.43524 0.00001 0.00000 -0.00001 -0.00001 1.43523 A38 2.14156 0.00000 0.00000 -0.00056 -0.00056 2.14100 A39 0.85193 0.00000 0.00000 -0.00035 -0.00035 0.85158 A40 0.86000 -0.00001 0.00000 -0.00053 -0.00053 0.85947 A41 0.76132 0.00000 0.00000 -0.00038 -0.00038 0.76094 A42 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A43 0.85221 0.00000 0.00000 -0.00039 -0.00039 0.85182 A44 1.52124 -0.00003 0.00000 -0.00091 -0.00091 1.52033 A45 1.43504 0.00002 0.00000 0.00002 0.00002 1.43506 A46 2.22327 0.00000 0.00000 -0.00052 -0.00052 2.22275 A47 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A48 1.49439 -0.00002 0.00000 -0.00064 -0.00064 1.49375 A49 2.14078 0.00001 0.00000 -0.00045 -0.00045 2.14033 A50 2.28975 -0.00003 0.00000 -0.00128 -0.00128 2.28847 A51 1.46259 0.00000 0.00000 -0.00005 -0.00005 1.46254 A52 1.98614 0.00001 0.00000 0.00022 0.00022 1.98636 A53 2.07645 0.00001 0.00000 0.00044 0.00044 2.07688 A54 2.07465 0.00000 0.00000 0.00018 0.00018 2.07483 A55 0.93551 -0.00001 0.00000 -0.00059 -0.00059 0.93492 A56 1.03823 -0.00001 0.00000 -0.00060 -0.00060 1.03764 A57 1.67921 0.00000 0.00000 0.00002 0.00002 1.67923 A58 1.90909 0.00001 0.00000 0.00024 0.00024 1.90933 A59 1.03828 -0.00001 0.00000 -0.00061 -0.00061 1.03767 A60 0.95717 -0.00001 0.00000 -0.00055 -0.00055 0.95662 A61 1.86586 0.00000 0.00000 0.00007 0.00007 1.86593 A62 1.51453 0.00001 0.00000 0.00039 0.00039 1.51492 A63 1.67896 0.00000 0.00000 0.00006 0.00006 1.67902 A64 1.90965 0.00001 0.00000 0.00017 0.00017 1.90982 A65 1.86596 0.00000 0.00000 0.00007 0.00007 1.86603 A66 1.51517 0.00001 0.00000 0.00031 0.00031 1.51548 A67 2.10330 -0.00001 0.00000 -0.00003 -0.00003 2.10327 A68 2.06234 0.00001 0.00000 0.00020 0.00020 2.06255 A69 2.06239 0.00001 0.00000 0.00021 0.00021 2.06261 A70 0.85210 0.00000 0.00000 -0.00038 -0.00038 0.85172 A71 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A72 1.46236 0.00000 0.00000 -0.00001 -0.00001 1.46234 A73 2.28946 -0.00003 0.00000 -0.00120 -0.00120 2.28825 A74 0.76134 0.00000 0.00000 -0.00040 -0.00040 0.76094 A75 2.22355 0.00000 0.00000 -0.00054 -0.00054 2.22301 A76 1.52168 -0.00003 0.00000 -0.00096 -0.00096 1.52073 A77 1.43436 0.00002 0.00000 0.00004 0.00004 1.43440 A78 1.49362 -0.00001 0.00000 -0.00050 -0.00050 1.49312 A79 2.14061 0.00001 0.00000 -0.00052 -0.00052 2.14009 A80 2.07630 0.00001 0.00000 0.00049 0.00049 2.07679 A81 2.07472 0.00000 0.00000 0.00013 0.00013 2.07485 A82 1.98617 0.00001 0.00000 0.00025 0.00025 1.98642 D1 -3.10301 0.00001 0.00000 0.00041 0.00041 -3.10260 D2 -0.31960 0.00004 0.00000 0.00179 0.00179 -0.31781 D3 -2.34126 0.00002 0.00000 0.00125 0.00125 -2.34001 D4 -1.98554 0.00002 0.00000 0.00109 0.00109 -1.98445 D5 0.62646 -0.00001 0.00000 -0.00118 -0.00118 0.62528 D6 -2.87332 0.00003 0.00000 0.00020 0.00020 -2.87312 D7 1.38821 0.00001 0.00000 -0.00034 -0.00034 1.38787 D8 1.74392 0.00001 0.00000 -0.00049 -0.00049 1.74342 D9 -1.17419 -0.00002 0.00000 -0.00072 -0.00072 -1.17491 D10 1.60922 0.00001 0.00000 0.00066 0.00066 1.60988 D11 -0.41244 -0.00001 0.00000 0.00012 0.00012 -0.41232 D12 -0.05673 -0.00001 0.00000 -0.00003 -0.00003 -0.05676 D13 -0.76221 -0.00001 0.00000 -0.00077 -0.00077 -0.76298 D14 2.02120 0.00002 0.00000 0.00061 0.00061 2.02180 D15 -0.00046 0.00000 0.00000 0.00007 0.00007 -0.00039 D16 0.35525 0.00000 0.00000 -0.00009 -0.00009 0.35516 D17 2.54931 0.00001 0.00000 0.00042 0.00042 2.54973 D18 3.00808 0.00001 0.00000 0.00042 0.00042 3.00849 D19 2.15630 0.00000 0.00000 0.00000 0.00000 2.15629 D20 -1.98370 0.00001 0.00000 0.00033 0.00033 -1.98337 D21 0.39391 0.00001 0.00000 0.00029 0.00029 0.39419 D22 0.85267 0.00001 0.00000 0.00029 0.00029 0.85296 D23 0.00089 0.00000 0.00000 -0.00013 -0.00013 0.00076 D24 2.14408 0.00001 0.00000 0.00020 0.00020 2.14428 D25 3.09880 0.00000 0.00000 0.00004 0.00004 3.09884 D26 -2.72562 0.00001 0.00000 0.00005 0.00005 -2.72558 D27 2.70578 -0.00001 0.00000 -0.00038 -0.00038 2.70540 D28 -1.43421 0.00000 0.00000 -0.00005 -0.00005 -1.43426 D29 2.07030 0.00000 0.00000 0.00015 0.00015 2.07045 D30 2.52906 0.00000 0.00000 0.00015 0.00015 2.52922 D31 1.67728 -0.00001 0.00000 -0.00027 -0.00027 1.67701 D32 -2.46271 0.00000 0.00000 0.00006 0.00006 -2.46265 D33 2.02967 0.00000 0.00000 0.00007 0.00007 2.02974 D34 3.10270 -0.00001 0.00000 -0.00041 -0.00041 3.10229 D35 -0.62694 0.00000 0.00000 0.00117 0.00117 -0.62577 D36 0.76211 0.00001 0.00000 0.00079 0.00079 0.76290 D37 1.17266 0.00002 0.00000 0.00097 0.00097 1.17363 D38 0.31932 -0.00004 0.00000 -0.00179 -0.00179 0.31753 D39 2.87287 -0.00003 0.00000 -0.00022 -0.00022 2.87265 D40 -2.02127 -0.00002 0.00000 -0.00060 -0.00060 -2.02187 D41 -1.61072 -0.00001 0.00000 -0.00041 -0.00041 -1.61113 D42 2.34048 -0.00002 0.00000 -0.00118 -0.00118 2.33930 D43 -1.38916 -0.00001 0.00000 0.00040 0.00040 -1.38877 D44 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D45 0.41044 0.00001 0.00000 0.00020 0.00020 0.41064 D46 1.98443 -0.00002 0.00000 -0.00096 -0.00096 1.98347 D47 -1.74521 -0.00001 0.00000 0.00062 0.00062 -1.74459 D48 -0.35616 0.00000 0.00000 0.00023 0.00023 -0.35593 D49 0.05439 0.00001 0.00000 0.00042 0.00042 0.05481 D50 2.70555 -0.00001 0.00000 -0.00036 -0.00036 2.70519 D51 1.67706 -0.00001 0.00000 -0.00027 -0.00027 1.67679 D52 2.15626 0.00000 0.00000 -0.00004 -0.00004 2.15621 D53 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D54 -1.43504 0.00000 0.00000 0.00003 0.00003 -1.43501 D55 -2.46354 0.00000 0.00000 0.00012 0.00012 -2.46342 D56 -1.98434 0.00001 0.00000 0.00034 0.00034 -1.98399 D57 2.14281 0.00001 0.00000 0.00036 0.00036 2.14317 D58 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D59 2.07036 0.00000 0.00000 0.00011 0.00011 2.07046 D60 2.54956 0.00001 0.00000 0.00033 0.00033 2.54989 D61 0.39351 0.00001 0.00000 0.00035 0.00035 0.39386 D62 -2.72557 0.00000 0.00000 0.00004 0.00004 -2.72553 D63 2.52912 0.00000 0.00000 0.00013 0.00013 2.52925 D64 3.00832 0.00001 0.00000 0.00035 0.00035 3.00868 D65 0.85228 0.00001 0.00000 0.00037 0.00037 0.85265 D66 0.90248 -0.00001 0.00000 0.00030 0.00030 0.90279 D67 -2.70594 0.00001 0.00000 0.00039 0.00039 -2.70555 D68 -1.67735 0.00001 0.00000 0.00027 0.00027 -1.67707 D69 0.00089 0.00000 0.00000 -0.00013 -0.00013 0.00076 D70 -2.15459 0.00000 0.00000 -0.00026 -0.00026 -2.15485 D71 1.43472 -0.00001 0.00000 -0.00001 -0.00001 1.43471 D72 2.46332 -0.00001 0.00000 -0.00013 -0.00013 2.46319 D73 -2.14163 -0.00002 0.00000 -0.00054 -0.00054 -2.14217 D74 1.98607 -0.00002 0.00000 -0.00067 -0.00067 1.98541 D75 -3.10035 0.00000 0.00000 0.00018 0.00018 -3.10017 D76 -2.07175 0.00000 0.00000 0.00006 0.00006 -2.07170 D77 -0.39352 -0.00001 0.00000 -0.00035 -0.00035 -0.39387 D78 -2.54900 -0.00001 0.00000 -0.00048 -0.00048 -2.54948 D79 2.72393 0.00000 0.00000 0.00019 0.00019 2.72413 D80 -2.53065 0.00000 0.00000 0.00007 0.00007 -2.53058 D81 -0.85242 -0.00001 0.00000 -0.00033 -0.00033 -0.85275 D82 -3.00790 -0.00001 0.00000 -0.00046 -0.00046 -3.00836 D83 -0.39391 -0.00001 0.00000 -0.00029 -0.00029 -0.39420 D84 -0.85278 -0.00001 0.00000 -0.00029 -0.00029 -0.85307 D85 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00019 D86 -2.14300 -0.00001 0.00000 -0.00034 -0.00034 -2.14334 D87 -2.54891 -0.00001 0.00000 -0.00042 -0.00042 -2.54934 D88 -3.00778 -0.00001 0.00000 -0.00042 -0.00042 -3.00820 D89 -2.15478 0.00000 0.00000 -0.00016 -0.00016 -2.15495 D90 1.98519 -0.00001 0.00000 -0.00048 -0.00048 1.98471 D91 -3.10042 0.00000 0.00000 0.00022 0.00022 -3.10020 D92 2.72390 0.00000 0.00000 0.00022 0.00022 2.72412 D93 -2.70629 0.00001 0.00000 0.00048 0.00048 -2.70581 D94 1.43368 0.00000 0.00000 0.00016 0.00016 1.43385 D95 -2.07178 0.00000 0.00000 0.00012 0.00012 -2.07167 D96 -2.53065 0.00000 0.00000 0.00011 0.00011 -2.53053 D97 -1.67765 0.00001 0.00000 0.00037 0.00037 -1.67728 D98 2.46232 0.00000 0.00000 0.00006 0.00006 2.46238 D99 2.02829 0.00001 0.00000 0.00027 0.00027 2.02856 D100 0.90323 -0.00001 0.00000 0.00019 0.00019 0.90342 D101 -0.41195 -0.00001 0.00000 0.00002 0.00002 -0.41192 D102 -0.05625 -0.00001 0.00000 -0.00015 -0.00015 -0.05640 D103 -1.17309 -0.00002 0.00000 -0.00090 -0.00090 -1.17399 D104 1.61156 0.00000 0.00000 0.00034 0.00034 1.61189 D105 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D106 0.35558 0.00000 0.00000 -0.00016 -0.00016 0.35543 D107 -0.76125 -0.00002 0.00000 -0.00091 -0.00091 -0.76217 D108 2.02339 0.00001 0.00000 0.00033 0.00033 2.02372 D109 -2.34224 0.00003 0.00000 0.00142 0.00142 -2.34081 D110 -1.98654 0.00003 0.00000 0.00125 0.00125 -1.98529 D111 -3.10338 0.00001 0.00000 0.00050 0.00050 -3.10288 D112 -0.31873 0.00004 0.00000 0.00174 0.00174 -0.31699 D113 1.38760 0.00001 0.00000 -0.00017 -0.00017 1.38744 D114 1.74330 0.00001 0.00000 -0.00034 -0.00034 1.74296 D115 0.62646 0.00000 0.00000 -0.00109 -0.00109 0.62537 D116 -2.87208 0.00002 0.00000 0.00015 0.00015 -2.87193 D117 -0.00046 0.00000 0.00000 0.00007 0.00007 -0.00039 D118 0.41002 0.00001 0.00000 0.00024 0.00024 0.41026 D119 2.34110 -0.00003 0.00000 -0.00120 -0.00120 2.33989 D120 -1.38881 -0.00001 0.00000 0.00046 0.00046 -1.38835 D121 -0.35647 0.00000 0.00000 0.00027 0.00027 -0.35619 D122 0.05402 0.00001 0.00000 0.00044 0.00044 0.05446 D123 1.98509 -0.00003 0.00000 -0.00100 -0.00100 1.98409 D124 -1.74482 -0.00001 0.00000 0.00066 0.00066 -1.74416 D125 0.76116 0.00002 0.00000 0.00093 0.00093 0.76209 D126 1.17164 0.00003 0.00000 0.00110 0.00110 1.17274 D127 3.10272 -0.00001 0.00000 -0.00034 -0.00034 3.10237 D128 -0.62719 0.00001 0.00000 0.00132 0.00132 -0.62588 D129 -2.02348 -0.00001 0.00000 -0.00031 -0.00031 -2.02379 D130 -1.61299 0.00000 0.00000 -0.00014 -0.00014 -1.61313 D131 0.31808 -0.00004 0.00000 -0.00159 -0.00159 0.31649 D132 2.87136 -0.00002 0.00000 0.00008 0.00008 2.87143 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002064 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.334371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981839 -1.206303 -0.236258 2 1 0 1.295918 -2.125963 0.225607 3 1 0 0.849907 -1.277935 -1.299926 4 6 0 1.406273 -0.000276 0.307368 5 6 0 0.982298 1.206206 -0.235633 6 1 0 1.775082 -0.000673 1.318063 7 1 0 1.296571 2.125429 0.226979 8 1 0 0.850815 1.278645 -1.299306 9 6 0 -0.982002 -1.206069 0.236207 10 1 0 -1.296953 -2.125611 -0.225311 11 1 0 -0.849280 -1.277884 1.299785 12 6 0 -1.406560 0.000093 -0.307083 13 6 0 -0.981810 1.206477 0.235607 14 1 0 -1.777177 -0.000163 -1.317101 15 1 0 -1.296282 2.125776 -0.226724 16 1 0 -0.849524 1.278969 1.299183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074210 1.801479 0.000000 4 C 1.389307 2.130119 2.127287 0.000000 5 C 2.412509 3.378528 2.705773 1.389318 0.000000 6 H 2.121011 2.437194 3.056340 1.075883 2.121093 7 H 3.378473 4.251392 3.756839 2.130051 1.075987 8 H 2.705957 3.756972 2.556581 2.127340 1.074214 9 C 2.019875 2.456672 2.391811 2.676352 3.146455 10 H 2.457262 2.631788 2.546047 3.479688 4.036843 11 H 2.391139 2.544596 3.105757 2.775733 3.447156 12 C 2.676725 3.479549 2.776822 2.879164 2.677024 13 C 3.146439 4.036496 3.447514 2.676629 2.019848 14 H 3.199243 4.042633 2.921398 3.573969 3.199937 15 H 4.036418 5.000139 4.164510 3.479822 2.457156 16 H 3.447904 4.165219 4.022585 2.776470 2.390925 6 7 8 9 10 6 H 0.000000 7 H 2.437159 0.000000 8 H 3.056394 1.801468 0.000000 9 C 3.197640 4.036193 3.448307 0.000000 10 H 4.041628 5.000228 4.165973 1.075988 0.000000 11 H 2.918711 4.163907 4.022615 1.074231 1.801380 12 C 3.572667 3.479827 2.777579 1.389331 2.130099 13 C 3.198339 2.456739 2.391585 2.412546 3.378546 14 H 4.422966 4.043544 2.922671 2.121149 2.437242 15 H 4.042454 2.632249 2.545209 3.378500 4.251388 16 H 2.919999 2.543981 3.105365 2.706082 3.757052 11 12 13 14 15 11 H 0.000000 12 C 2.127395 0.000000 13 C 2.705936 1.389348 0.000000 14 H 3.056412 1.075868 2.121200 0.000000 15 H 3.756986 2.130058 1.075990 2.437170 0.000000 16 H 2.556853 2.127417 1.074220 3.056412 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 0.976559 -1.206377 -0.257109 2 1 0 1.300331 -2.126054 0.197980 3 1 0 0.822072 -1.277998 -1.317737 4 6 0 1.412496 -0.000373 0.277388 5 6 0 0.977144 1.206132 -0.256484 6 1 0 1.802679 -0.000792 1.280025 7 1 0 1.301211 2.125338 0.199355 8 1 0 0.823111 1.278583 -1.317126 9 6 0 -0.976808 -1.206054 0.256942 10 1 0 -1.301529 -2.125580 -0.197788 11 1 0 -0.821538 -1.277881 1.317463 12 6 0 -1.412749 0.000130 -0.277206 13 6 0 -0.976516 1.206492 0.256349 14 1 0 -1.804725 -0.000104 -1.279128 15 1 0 -1.300691 2.125808 -0.199198 16 1 0 -0.821676 1.278972 1.316877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904889 4.0347962 2.4718129 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 231.7681868806 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) = -231.619321918 A.U. after 8 cycles Convg = 0.2502D-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 0.000031409 0.000035226 -0.000062681 2 1 -0.000016235 -0.000011579 0.000002417 3 1 0.000038592 -0.000007796 -0.000032101 4 6 -0.000162127 -0.000006784 0.000104565 5 6 0.000034119 -0.000036289 -0.000076367 6 1 0.000102421 0.000007656 -0.000043278 7 1 -0.000022324 0.000015991 -0.000003544 8 1 0.000044291 -0.000003017 -0.000031509 9 6 -0.000053689 0.000034731 0.000080088 10 1 0.000040533 -0.000014053 -0.000020644 11 1 -0.000063831 0.000010687 0.000018988 12 6 0.000154716 0.000006708 -0.000061178 13 6 -0.000041518 -0.000039261 0.000080830 14 1 -0.000049418 0.000002624 0.000022954 15 1 0.000031346 0.000017034 -0.000005950 16 1 -0.000068286 -0.000011880 0.000027410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162127 RMS 0.000053141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032489 RMS 0.000008315 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 --- -0.02285 0.00796 0.01647 0.01748 0.02044 Eigenvalues --- 0.02061 0.02412 0.03254 0.03709 0.03902 Eigenvalues --- 0.04022 0.04160 0.04189 0.04468 0.04943 Eigenvalues --- 0.04960 0.05165 0.05193 0.05787 0.05984 Eigenvalues --- 0.06116 0.06818 0.06847 0.09626 0.10139 Eigenvalues --- 0.10230 0.10576 0.11492 0.24790 0.24892 Eigenvalues --- 0.25053 0.25906 0.26976 0.27554 0.27753 Eigenvalues --- 0.28228 0.31678 0.32345 0.32421 0.33068 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R5 R21 1 0.31409 -0.31402 -0.23607 0.23605 -0.23576 R8 R25 R6 R9 R22 1 0.23535 -0.16349 0.16326 0.16047 -0.16008 RFO step: Lambda0=2.471696459D-12 Lambda=-6.27215233D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019189 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.02996 0.00000 0.00000 0.00003 0.00003 2.03000 R3 2.62541 -0.00001 0.00000 -0.00012 -0.00012 2.62529 R4 3.81701 0.00001 0.00000 0.00158 0.00158 3.81859 R5 4.64355 -0.00001 0.00000 0.00062 0.00062 4.64417 R6 4.51860 0.00003 0.00000 0.00181 0.00181 4.52040 R7 5.05828 -0.00002 0.00000 0.00068 0.00068 5.05896 R8 4.64244 0.00000 0.00000 0.00085 0.00085 4.64328 R9 4.51987 0.00002 0.00000 0.00157 0.00157 4.52144 R10 5.24743 0.00000 0.00000 0.00070 0.00070 5.24813 R11 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62531 R12 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R13 5.05757 -0.00001 0.00000 0.00079 0.00079 5.05836 R14 5.24537 0.00001 0.00000 0.00105 0.00105 5.24643 R15 5.05810 -0.00001 0.00000 0.00070 0.00070 5.05880 R16 5.24677 0.00001 0.00000 0.00078 0.00078 5.24755 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.02997 0.00000 0.00000 0.00002 0.00002 2.02999 R19 5.05884 -0.00002 0.00000 0.00058 0.00058 5.05943 R20 3.81696 0.00001 0.00000 0.00158 0.00158 3.81854 R21 4.64335 0.00000 0.00000 0.00069 0.00069 4.64404 R22 4.51819 0.00003 0.00000 0.00183 0.00183 4.52002 R23 4.64256 0.00000 0.00000 0.00077 0.00077 4.64333 R24 5.24886 0.00000 0.00000 0.00053 0.00053 5.24939 R25 4.51944 0.00003 0.00000 0.00168 0.00168 4.52112 R26 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R27 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R28 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R29 2.62549 -0.00001 0.00000 -0.00014 -0.00014 2.62535 R30 2.03310 0.00000 0.00000 -0.00002 -0.00002 2.03308 R31 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R32 2.02998 -0.00001 0.00000 0.00002 0.00002 2.03000 A1 1.98656 0.00000 0.00000 0.00008 0.00008 1.98664 A2 2.07696 0.00000 0.00000 0.00013 0.00013 2.07709 A3 1.51980 -0.00001 0.00000 -0.00032 -0.00032 1.51948 A4 1.49292 0.00000 0.00000 -0.00019 -0.00019 1.49273 A5 2.28767 0.00000 0.00000 -0.00043 -0.00043 2.28725 A6 2.07471 0.00000 0.00000 0.00009 0.00009 2.07481 A7 1.43595 0.00001 0.00000 0.00009 0.00009 1.43604 A8 2.14128 0.00000 0.00000 -0.00012 -0.00012 2.14116 A9 2.22224 0.00000 0.00000 -0.00027 -0.00027 2.22197 A10 1.46229 0.00000 0.00000 -0.00011 -0.00011 1.46218 A11 0.76087 0.00000 0.00000 -0.00016 -0.00016 0.76071 A12 0.85165 0.00000 0.00000 -0.00010 -0.00010 0.85154 A13 0.85950 -0.00001 0.00000 -0.00022 -0.00022 0.85928 A14 2.10328 0.00000 0.00000 -0.00005 -0.00005 2.10323 A15 2.06234 0.00001 0.00000 0.00022 0.00022 2.06256 A16 1.67932 0.00000 0.00000 0.00011 0.00011 1.67943 A17 1.86662 0.00000 0.00000 0.00006 0.00006 1.86668 A18 2.06246 0.00000 0.00000 0.00017 0.00017 2.06263 A19 1.67954 0.00000 0.00000 0.00007 0.00007 1.67961 A20 1.86655 0.00000 0.00000 0.00006 0.00006 1.86662 A21 1.90785 0.00001 0.00000 0.00042 0.00042 1.90827 A22 1.51328 0.00001 0.00000 0.00049 0.00049 1.51377 A23 1.90837 0.00001 0.00000 0.00032 0.00032 1.90868 A24 1.51387 0.00001 0.00000 0.00038 0.00038 1.51425 A25 0.93508 0.00000 0.00000 -0.00021 -0.00021 0.93487 A26 1.03801 -0.00001 0.00000 -0.00029 -0.00029 1.03772 A27 1.03805 -0.00001 0.00000 -0.00030 -0.00030 1.03776 A28 0.95714 -0.00001 0.00000 -0.00035 -0.00035 0.95680 A29 2.07682 0.00000 0.00000 0.00015 0.00015 2.07697 A30 2.07478 0.00000 0.00000 0.00008 0.00008 2.07486 A31 1.46208 0.00000 0.00000 -0.00008 -0.00008 1.46201 A32 2.22253 0.00000 0.00000 -0.00032 -0.00032 2.22221 A33 1.98653 0.00000 0.00000 0.00009 0.00009 1.98662 A34 2.28765 -0.00001 0.00000 -0.00045 -0.00045 2.28719 A35 1.52035 -0.00001 0.00000 -0.00043 -0.00043 1.51992 A36 1.49250 0.00000 0.00000 -0.00016 -0.00016 1.49234 A37 1.43523 0.00001 0.00000 0.00023 0.00023 1.43547 A38 2.14100 0.00001 0.00000 -0.00004 -0.00004 2.14096 A39 0.85158 0.00000 0.00000 -0.00010 -0.00010 0.85148 A40 0.85947 -0.00001 0.00000 -0.00021 -0.00021 0.85926 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76076 A42 0.76092 0.00000 0.00000 -0.00017 -0.00017 0.76075 A43 0.85182 0.00000 0.00000 -0.00014 -0.00014 0.85168 A44 1.52033 -0.00001 0.00000 -0.00043 -0.00043 1.51990 A45 1.43506 0.00002 0.00000 0.00026 0.00026 1.43532 A46 2.22275 0.00000 0.00000 -0.00036 -0.00036 2.22240 A47 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A48 1.49375 -0.00001 0.00000 -0.00036 -0.00036 1.49339 A49 2.14033 0.00001 0.00000 0.00006 0.00006 2.14039 A50 2.28847 -0.00001 0.00000 -0.00058 -0.00058 2.28789 A51 1.46254 0.00000 0.00000 -0.00015 -0.00015 1.46239 A52 1.98636 0.00000 0.00000 0.00013 0.00013 1.98648 A53 2.07688 0.00000 0.00000 0.00015 0.00015 2.07703 A54 2.07483 -0.00001 0.00000 0.00005 0.00005 2.07488 A55 0.93492 0.00000 0.00000 -0.00019 -0.00019 0.93473 A56 1.03764 0.00000 0.00000 -0.00022 -0.00022 1.03741 A57 1.67923 0.00001 0.00000 0.00012 0.00012 1.67935 A58 1.90933 0.00000 0.00000 0.00018 0.00018 1.90951 A59 1.03767 0.00000 0.00000 -0.00023 -0.00023 1.03744 A60 0.95662 0.00000 0.00000 -0.00025 -0.00025 0.95637 A61 1.86593 0.00001 0.00000 0.00017 0.00017 1.86610 A62 1.51492 0.00000 0.00000 0.00023 0.00023 1.51515 A63 1.67902 0.00001 0.00000 0.00015 0.00015 1.67918 A64 1.90982 0.00000 0.00000 0.00011 0.00011 1.90992 A65 1.86603 0.00000 0.00000 0.00015 0.00015 1.86618 A66 1.51548 0.00000 0.00000 0.00015 0.00015 1.51563 A67 2.10327 0.00000 0.00000 -0.00004 -0.00004 2.10322 A68 2.06255 0.00000 0.00000 0.00016 0.00016 2.06271 A69 2.06261 0.00000 0.00000 0.00017 0.00017 2.06277 A70 0.85172 0.00000 0.00000 -0.00012 -0.00012 0.85160 A71 0.85944 0.00000 0.00000 -0.00020 -0.00020 0.85924 A72 1.46234 0.00000 0.00000 -0.00012 -0.00012 1.46223 A73 2.28825 -0.00001 0.00000 -0.00052 -0.00052 2.28773 A74 0.76094 0.00000 0.00000 -0.00018 -0.00018 0.76076 A75 2.22301 0.00000 0.00000 -0.00039 -0.00039 2.22262 A76 1.52073 -0.00001 0.00000 -0.00047 -0.00047 1.52026 A77 1.43440 0.00002 0.00000 0.00034 0.00034 1.43474 A78 1.49312 0.00000 0.00000 -0.00023 -0.00023 1.49289 A79 2.14009 0.00001 0.00000 0.00007 0.00007 2.14016 A80 2.07679 0.00000 0.00000 0.00017 0.00017 2.07696 A81 2.07485 -0.00001 0.00000 0.00005 0.00005 2.07490 A82 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 D1 -3.10260 0.00000 0.00000 0.00003 0.00003 -3.10257 D2 -0.31781 0.00002 0.00000 0.00113 0.00113 -0.31668 D3 -2.34001 0.00001 0.00000 0.00060 0.00060 -2.33941 D4 -1.98445 0.00001 0.00000 0.00057 0.00057 -1.98388 D5 0.62528 0.00000 0.00000 -0.00055 -0.00055 0.62473 D6 -2.87312 0.00002 0.00000 0.00055 0.00055 -2.87257 D7 1.38787 0.00001 0.00000 0.00002 0.00002 1.38788 D8 1.74342 0.00001 0.00000 -0.00001 -0.00001 1.74341 D9 -1.17491 -0.00001 0.00000 -0.00056 -0.00056 -1.17547 D10 1.60988 0.00001 0.00000 0.00054 0.00054 1.61042 D11 -0.41232 0.00000 0.00000 0.00001 0.00001 -0.41231 D12 -0.05676 0.00000 0.00000 -0.00002 -0.00002 -0.05678 D13 -0.76298 -0.00001 0.00000 -0.00051 -0.00051 -0.76349 D14 2.02180 0.00001 0.00000 0.00060 0.00060 2.02240 D15 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00033 D16 0.35516 0.00000 0.00000 0.00003 0.00003 0.35519 D17 2.54973 0.00000 0.00000 0.00011 0.00011 2.54984 D18 3.00849 0.00000 0.00000 0.00014 0.00014 3.00863 D19 2.15629 0.00000 0.00000 -0.00023 -0.00023 2.15606 D20 -1.98337 0.00000 0.00000 0.00008 0.00008 -1.98330 D21 0.39419 0.00001 0.00000 0.00022 0.00022 0.39442 D22 0.85296 0.00001 0.00000 0.00025 0.00025 0.85321 D23 0.00076 0.00000 0.00000 -0.00012 -0.00012 0.00064 D24 2.14428 0.00001 0.00000 0.00019 0.00019 2.14447 D25 3.09884 0.00000 0.00000 0.00003 0.00003 3.09887 D26 -2.72558 0.00000 0.00000 0.00006 0.00006 -2.72552 D27 2.70540 0.00000 0.00000 -0.00031 -0.00031 2.70509 D28 -1.43426 0.00000 0.00000 0.00000 0.00000 -1.43426 D29 2.07045 0.00000 0.00000 0.00010 0.00010 2.07055 D30 2.52922 0.00000 0.00000 0.00013 0.00013 2.52934 D31 1.67701 -0.00001 0.00000 -0.00024 -0.00024 1.67677 D32 -2.46265 0.00000 0.00000 0.00007 0.00007 -2.46258 D33 2.02974 0.00000 0.00000 0.00000 0.00000 2.02974 D34 3.10229 0.00000 0.00000 -0.00002 -0.00002 3.10227 D35 -0.62577 0.00000 0.00000 0.00059 0.00059 -0.62518 D36 0.76290 0.00001 0.00000 0.00052 0.00052 0.76342 D37 1.17363 0.00001 0.00000 0.00077 0.00077 1.17440 D38 0.31753 -0.00002 0.00000 -0.00113 -0.00113 0.31640 D39 2.87265 -0.00002 0.00000 -0.00052 -0.00052 2.87213 D40 -2.02187 -0.00002 0.00000 -0.00059 -0.00059 -2.02246 D41 -1.61113 -0.00001 0.00000 -0.00034 -0.00034 -1.61147 D42 2.33930 -0.00001 0.00000 -0.00052 -0.00052 2.33878 D43 -1.38877 -0.00001 0.00000 0.00009 0.00009 -1.38867 D44 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D45 0.41064 0.00001 0.00000 0.00027 0.00027 0.41091 D46 1.98347 -0.00001 0.00000 -0.00045 -0.00045 1.98302 D47 -1.74459 -0.00001 0.00000 0.00017 0.00017 -1.74443 D48 -0.35593 0.00000 0.00000 0.00009 0.00009 -0.35583 D49 0.05481 0.00001 0.00000 0.00035 0.00035 0.05516 D50 2.70519 -0.00001 0.00000 -0.00029 -0.00029 2.70490 D51 1.67679 0.00000 0.00000 -0.00021 -0.00021 1.67658 D52 2.15621 0.00000 0.00000 -0.00023 -0.00023 2.15599 D53 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00015 D54 -1.43501 0.00000 0.00000 0.00008 0.00008 -1.43493 D55 -2.46342 0.00000 0.00000 0.00016 0.00016 -2.46326 D56 -1.98399 0.00001 0.00000 0.00015 0.00015 -1.98385 D57 2.14317 0.00001 0.00000 0.00034 0.00034 2.14351 D58 3.09887 0.00000 0.00000 0.00001 0.00001 3.09888 D59 2.07046 0.00000 0.00000 0.00009 0.00009 2.07056 D60 2.54989 0.00000 0.00000 0.00008 0.00008 2.54997 D61 0.39386 0.00000 0.00000 0.00027 0.00027 0.39413 D62 -2.72553 0.00000 0.00000 0.00004 0.00004 -2.72549 D63 2.52925 0.00000 0.00000 0.00012 0.00012 2.52938 D64 3.00868 0.00000 0.00000 0.00011 0.00011 3.00879 D65 0.85265 0.00001 0.00000 0.00030 0.00030 0.85295 D66 0.90279 -0.00001 0.00000 0.00001 0.00001 0.90279 D67 -2.70555 0.00001 0.00000 0.00034 0.00034 -2.70521 D68 -1.67707 0.00001 0.00000 0.00025 0.00025 -1.67682 D69 0.00076 0.00000 0.00000 -0.00012 -0.00012 0.00064 D70 -2.15485 0.00000 0.00000 -0.00001 -0.00001 -2.15486 D71 1.43471 0.00000 0.00000 -0.00007 -0.00007 1.43463 D72 2.46319 -0.00001 0.00000 -0.00016 -0.00016 2.46302 D73 -2.14217 -0.00001 0.00000 -0.00053 -0.00053 -2.14270 D74 1.98541 -0.00001 0.00000 -0.00042 -0.00042 1.98499 D75 -3.10017 0.00000 0.00000 0.00018 0.00018 -3.09999 D76 -2.07170 0.00000 0.00000 0.00009 0.00009 -2.07160 D77 -0.39387 0.00000 0.00000 -0.00027 -0.00027 -0.39414 D78 -2.54948 0.00000 0.00000 -0.00016 -0.00016 -2.54964 D79 2.72413 0.00000 0.00000 0.00017 0.00017 2.72430 D80 -2.53058 0.00000 0.00000 0.00008 0.00008 -2.53050 D81 -0.85275 -0.00001 0.00000 -0.00028 -0.00028 -0.85303 D82 -3.00836 0.00000 0.00000 -0.00017 -0.00017 -3.00853 D83 -0.39420 -0.00001 0.00000 -0.00022 -0.00022 -0.39442 D84 -0.85307 -0.00001 0.00000 -0.00024 -0.00024 -0.85330 D85 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00015 D86 -2.14334 -0.00001 0.00000 -0.00033 -0.00033 -2.14367 D87 -2.54934 0.00000 0.00000 -0.00015 -0.00015 -2.54949 D88 -3.00820 0.00000 0.00000 -0.00017 -0.00017 -3.00837 D89 -2.15495 0.00000 0.00000 0.00004 0.00003 -2.15491 D90 1.98471 0.00000 0.00000 -0.00026 -0.00026 1.98445 D91 -3.10020 0.00000 0.00000 0.00020 0.00020 -3.09999 D92 2.72412 0.00000 0.00000 0.00018 0.00018 2.72431 D93 -2.70581 0.00000 0.00000 0.00039 0.00039 -2.70542 D94 1.43385 0.00000 0.00000 0.00009 0.00009 1.43394 D95 -2.07167 0.00000 0.00000 0.00011 0.00011 -2.07156 D96 -2.53053 0.00000 0.00000 0.00009 0.00009 -2.53044 D97 -1.67728 0.00001 0.00000 0.00030 0.00030 -1.67699 D98 2.46238 0.00000 0.00000 0.00000 0.00000 2.46238 D99 2.02856 0.00001 0.00000 0.00021 0.00021 2.02877 D100 0.90342 -0.00001 0.00000 -0.00009 -0.00009 0.90334 D101 -0.41192 0.00000 0.00000 -0.00005 -0.00005 -0.41198 D102 -0.05640 0.00000 0.00000 -0.00008 -0.00008 -0.05648 D103 -1.17399 -0.00002 0.00000 -0.00070 -0.00070 -1.17469 D104 1.61189 0.00000 0.00000 0.00024 0.00024 1.61213 D105 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D106 0.35543 0.00000 0.00000 -0.00001 -0.00001 0.35542 D107 -0.76217 -0.00001 0.00000 -0.00063 -0.00063 -0.76279 D108 2.02372 0.00001 0.00000 0.00031 0.00031 2.02403 D109 -2.34081 0.00001 0.00000 0.00076 0.00076 -2.34005 D110 -1.98529 0.00002 0.00000 0.00073 0.00073 -1.98455 D111 -3.10288 0.00000 0.00000 0.00012 0.00012 -3.10276 D112 -0.31699 0.00002 0.00000 0.00105 0.00105 -0.31594 D113 1.38744 0.00001 0.00000 0.00011 0.00011 1.38755 D114 1.74296 0.00001 0.00000 0.00008 0.00008 1.74304 D115 0.62537 0.00000 0.00000 -0.00053 -0.00053 0.62483 D116 -2.87193 0.00002 0.00000 0.00040 0.00040 -2.87153 D117 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00033 D118 0.41026 0.00001 0.00000 0.00031 0.00031 0.41057 D119 2.33989 -0.00001 0.00000 -0.00058 -0.00058 2.33931 D120 -1.38835 -0.00001 0.00000 0.00006 0.00006 -1.38829 D121 -0.35619 0.00000 0.00000 0.00013 0.00013 -0.35606 D122 0.05446 0.00000 0.00000 0.00038 0.00038 0.05485 D123 1.98409 -0.00001 0.00000 -0.00051 -0.00051 1.98358 D124 -1.74416 -0.00001 0.00000 0.00013 0.00013 -1.74402 D125 0.76209 0.00001 0.00000 0.00064 0.00064 0.76273 D126 1.17274 0.00002 0.00000 0.00089 0.00089 1.17364 D127 3.10237 0.00000 0.00000 0.00000 0.00000 3.10237 D128 -0.62588 0.00000 0.00000 0.00064 0.00064 -0.62523 D129 -2.02379 -0.00001 0.00000 -0.00029 -0.00029 -2.02408 D130 -1.61313 0.00000 0.00000 -0.00004 -0.00004 -1.61318 D131 0.31649 -0.00002 0.00000 -0.00093 -0.00093 0.31556 D132 2.87143 -0.00002 0.00000 -0.00029 -0.00029 2.87114 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.136116D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4573 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3911 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4567 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3918 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7768 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6764 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7757 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6766 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7765 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,12) 2.677 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0198 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4572 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3909 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4567 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7776 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3916 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8217 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0008 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0779 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5381 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0741 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8724 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2741 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6861 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3249 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.783 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5947 -DE/DX = 0.0 ! ! A12 A(10,1,12) 48.7958 -DE/DX = 0.0 ! ! A13 A(11,1,12) 49.2458 -DE/DX = 0.0 ! ! A14 A(1,4,5) 120.5091 -DE/DX = 0.0 ! ! A15 A(1,4,6) 118.1634 -DE/DX = 0.0 ! ! A16 A(1,4,13) 96.2181 -DE/DX = 0.0 ! ! A17 A(1,4,16) 106.9496 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.17 -DE/DX = 0.0 ! ! A19 A(5,4,9) 96.2307 -DE/DX = 0.0 ! ! A20 A(5,4,11) 106.9456 -DE/DX = 0.0 ! ! A21 A(6,4,9) 109.3119 -DE/DX = 0.0 ! ! A22 A(6,4,11) 86.7045 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.3413 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.7383 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5762 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4735 -DE/DX = 0.0 ! ! A27 A(11,4,13) 59.4762 -DE/DX = 0.0 ! ! A28 A(11,4,16) 54.8402 -DE/DX = 0.0 ! ! A29 A(4,5,7) 118.9933 -DE/DX = 0.0 ! ! A30 A(4,5,8) 118.8761 -DE/DX = 0.0 ! ! A31 A(4,5,12) 83.7711 -DE/DX = 0.0 ! ! A32 A(4,5,15) 127.3415 -DE/DX = 0.0 ! ! A33 A(7,5,8) 113.82 -DE/DX = 0.0 ! ! A34 A(7,5,12) 131.0726 -DE/DX = 0.0 ! ! A35 A(7,5,15) 87.1097 -DE/DX = 0.0 ! ! A36 A(7,5,16) 85.514 -DE/DX = 0.0 ! ! A37 A(8,5,15) 82.2327 -DE/DX = 0.0 ! ! A38 A(8,5,16) 122.6704 -DE/DX = 0.0 ! ! A39 A(12,5,15) 48.792 -DE/DX = 0.0 ! ! A40 A(12,5,16) 49.244 -DE/DX = 0.0 ! ! A41 A(15,5,16) 43.5984 -DE/DX = 0.0 ! ! A42 A(2,9,3) 43.5975 -DE/DX = 0.0 ! ! A43 A(2,9,4) 48.8056 -DE/DX = 0.0 ! ! A44 A(2,9,10) 87.1085 -DE/DX = 0.0 ! ! A45 A(2,9,11) 82.2227 -DE/DX = 0.0 ! ! A46 A(2,9,12) 127.3544 -DE/DX = 0.0 ! ! A47 A(3,9,4) 49.2428 -DE/DX = 0.0 ! ! A48 A(3,9,10) 85.5858 -DE/DX = 0.0 ! ! A49 A(3,9,11) 122.6319 -DE/DX = 0.0 ! ! A50 A(4,9,10) 131.1198 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.7972 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8099 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.9966 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.879 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.567 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4522 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2128 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.3968 -DE/DX = 0.0 ! ! A59 A(3,12,5) 59.4539 -DE/DX = 0.0 ! ! A60 A(3,12,8) 54.8104 -DE/DX = 0.0 ! ! A61 A(3,12,13) 106.91 -DE/DX = 0.0 ! ! A62 A(3,12,14) 86.7987 -DE/DX = 0.0 ! ! A63 A(5,12,9) 96.201 -DE/DX = 0.0 ! ! A64 A(5,12,14) 109.4245 -DE/DX = 0.0 ! ! A65 A(8,12,9) 106.9156 -DE/DX = 0.0 ! ! A66 A(8,12,14) 86.8307 -DE/DX = 0.0 ! ! A67 A(9,12,13) 120.5083 -DE/DX = 0.0 ! ! A68 A(9,12,14) 118.1753 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.1786 -DE/DX = 0.0 ! ! A70 A(4,13,7) 48.8 -DE/DX = 0.0 ! ! A71 A(4,13,8) 49.2422 -DE/DX = 0.0 ! ! A72 A(4,13,12) 83.7861 -DE/DX = 0.0 ! ! A73 A(4,13,15) 131.1072 -DE/DX = 0.0 ! ! A74 A(7,13,8) 43.5985 -DE/DX = 0.0 ! ! A75 A(7,13,12) 127.3691 -DE/DX = 0.0 ! ! A76 A(7,13,15) 87.1314 -DE/DX = 0.0 ! ! A77 A(7,13,16) 82.1852 -DE/DX = 0.0 ! ! A78 A(8,13,15) 85.5498 -DE/DX = 0.0 ! ! A79 A(8,13,16) 122.6181 -DE/DX = 0.0 ! ! A80 A(12,13,15) 118.9912 -DE/DX = 0.0 ! ! A81 A(12,13,16) 118.8803 -DE/DX = 0.0 ! ! A82 A(15,13,16) 113.8133 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7658 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.2093 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.0727 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.7008 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8258 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.6176 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.519 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.8909 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.3172 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.2393 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.624 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.2522 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -43.7157 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 115.8409 -DE/DX = 0.0 ! ! D15 D(12,1,4,13) -0.0225 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) 20.3494 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) 146.0887 -DE/DX = 0.0 ! ! D18 D(2,1,12,8) 172.374 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 123.5464 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -113.639 -DE/DX = 0.0 ! ! D21 D(4,1,12,5) 22.5856 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) 48.871 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) 0.0433 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) 122.858 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) 177.5506 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) -156.1641 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 155.0083 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -82.177 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 118.6281 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) 144.9134 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 96.0858 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -141.0995 -DE/DX = 0.0 ! ! D33 D(1,3,9,12) 116.2955 -DE/DX = 0.0 ! ! D34 D(1,4,5,7) 177.7484 -DE/DX = 0.0 ! ! D35 D(1,4,5,8) -35.854 -DE/DX = 0.0 ! ! D36 D(1,4,5,12) 43.7108 -DE/DX = 0.0 ! ! D37 D(1,4,5,15) 67.2441 -DE/DX = 0.0 ! ! D38 D(6,4,5,7) 18.1932 -DE/DX = 0.0 ! ! D39 D(6,4,5,8) 164.5907 -DE/DX = 0.0 ! ! D40 D(6,4,5,12) -115.8444 -DE/DX = 0.0 ! ! D41 D(6,4,5,15) -92.3111 -DE/DX = 0.0 ! ! D42 D(9,4,5,7) 134.032 -DE/DX = 0.0 ! ! D43 D(9,4,5,8) -79.5704 -DE/DX = 0.0 ! ! D44 D(9,4,5,12) -0.0056 -DE/DX = 0.0 ! ! D45 D(9,4,5,15) 23.5277 -DE/DX = 0.0 ! ! D46 D(11,4,5,7) 113.6445 -DE/DX = 0.0 ! ! D47 D(11,4,5,8) -99.9579 -DE/DX = 0.0 ! ! D48 D(11,4,5,12) -20.393 -DE/DX = 0.0 ! ! D49 D(11,4,5,15) 3.1403 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) 154.9961 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) 96.0729 -DE/DX = 0.0 ! ! D52 D(5,4,9,10) 123.542 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) 0.0107 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) -82.2203 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) -141.1434 -DE/DX = 0.0 ! ! D56 D(6,4,9,10) -113.6744 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) 122.7943 -DE/DX = 0.0 ! ! D58 D(13,4,9,2) 177.5521 -DE/DX = 0.0 ! ! D59 D(13,4,9,3) 118.6289 -DE/DX = 0.0 ! ! D60 D(13,4,9,10) 146.098 -DE/DX = 0.0 ! ! D61 D(13,4,9,12) 22.5667 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) -156.1614 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) 144.9154 -DE/DX = 0.0 ! ! D64 D(16,4,9,10) 172.3845 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) 48.8532 -DE/DX = 0.0 ! ! D66 D(9,4,11,1) 51.7258 -DE/DX = 0.0 ! ! D67 D(1,4,13,7) -155.0167 -DE/DX = 0.0 ! ! D68 D(1,4,13,8) -96.0892 -DE/DX = 0.0 ! ! D69 D(1,4,13,12) 0.0433 -DE/DX = 0.0 ! ! D70 D(1,4,13,15) -123.464 -DE/DX = 0.0 ! ! D71 D(6,4,13,7) 82.2027 -DE/DX = 0.0 ! ! D72 D(6,4,13,8) 141.1303 -DE/DX = 0.0 ! ! D73 D(6,4,13,12) -122.7372 -DE/DX = 0.0 ! ! D74 D(6,4,13,15) 113.7555 -DE/DX = 0.0 ! ! D75 D(9,4,13,7) -177.6269 -DE/DX = 0.0 ! ! D76 D(9,4,13,8) -118.6994 -DE/DX = 0.0 ! ! D77 D(9,4,13,12) -22.5669 -DE/DX = 0.0 ! ! D78 D(9,4,13,15) -146.0742 -DE/DX = 0.0 ! ! D79 D(11,4,13,7) 156.081 -DE/DX = 0.0 ! ! D80 D(11,4,13,8) -144.9914 -DE/DX = 0.0 ! ! D81 D(11,4,13,12) -48.8589 -DE/DX = 0.0 ! ! D82 D(11,4,13,15) -172.3662 -DE/DX = 0.0 ! ! D83 D(4,5,12,1) -22.586 -DE/DX = 0.0 ! ! D84 D(4,5,12,3) -48.877 -DE/DX = 0.0 ! ! D85 D(4,5,12,9) 0.0107 -DE/DX = 0.0 ! ! D86 D(4,5,12,14) -122.8044 -DE/DX = 0.0 ! ! D87 D(7,5,12,1) -146.0662 -DE/DX = 0.0 ! ! D88 D(7,5,12,3) -172.3572 -DE/DX = 0.0 ! ! D89 D(7,5,12,9) -123.4695 -DE/DX = 0.0 ! ! D90 D(7,5,12,14) 113.7154 -DE/DX = 0.0 ! ! D91 D(15,5,12,1) -177.6282 -DE/DX = 0.0 ! ! D92 D(15,5,12,3) 156.0808 -DE/DX = 0.0 ! ! D93 D(15,5,12,9) -155.0315 -DE/DX = 0.0 ! ! D94 D(15,5,12,14) 82.1534 -DE/DX = 0.0 ! ! D95 D(16,5,12,1) -118.6978 -DE/DX = 0.0 ! ! D96 D(16,5,12,3) -144.9889 -DE/DX = 0.0 ! ! D97 D(16,5,12,9) -96.1011 -DE/DX = 0.0 ! ! D98 D(16,5,12,14) 141.0838 -DE/DX = 0.0 ! ! D99 D(13,5,16,4) 116.228 -DE/DX = 0.0 ! ! D100 D(5,8,12,13) 51.7624 -DE/DX = 0.0 ! ! D101 D(2,9,12,5) -23.6015 -DE/DX = 0.0 ! ! D102 D(2,9,12,8) -3.2315 -DE/DX = 0.0 ! ! D103 D(2,9,12,13) -67.2649 -DE/DX = 0.0 ! ! D104 D(2,9,12,14) 92.3548 -DE/DX = 0.0 ! ! D105 D(4,9,12,5) -0.0056 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) 20.3645 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) -43.6689 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) 115.9508 -DE/DX = 0.0 ! ! D109 D(10,9,12,5) -134.1186 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) -113.7486 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) -177.782 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) -18.1623 -DE/DX = 0.0 ! ! D113 D(11,9,12,5) 79.4943 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) 99.8643 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) 35.831 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) -164.5494 -DE/DX = 0.0 ! ! D117 D(1,12,13,4) -0.0225 -DE/DX = 0.0 ! ! D118 D(1,12,13,7) 23.5063 -DE/DX = 0.0 ! ! D119 D(1,12,13,15) 134.0659 -DE/DX = 0.0 ! ! D120 D(1,12,13,16) -79.5469 -DE/DX = 0.0 ! ! D121 D(3,12,13,4) -20.4084 -DE/DX = 0.0 ! ! D122 D(3,12,13,7) 3.1204 -DE/DX = 0.0 ! ! D123 D(3,12,13,15) 113.6801 -DE/DX = 0.0 ! ! D124 D(3,12,13,16) -99.9328 -DE/DX = 0.0 ! ! D125 D(9,12,13,4) 43.6644 -DE/DX = 0.0 ! ! D126 D(9,12,13,7) 67.1932 -DE/DX = 0.0 ! ! D127 D(9,12,13,15) 177.7528 -DE/DX = 0.0 ! ! D128 D(9,12,13,16) -35.86 -DE/DX = 0.0 ! ! D129 D(14,12,13,4) -115.9546 -DE/DX = 0.0 ! ! D130 D(14,12,13,7) -92.4258 -DE/DX = 0.0 ! ! D131 D(14,12,13,15) 18.1338 -DE/DX = 0.0 ! ! D132 D(14,12,13,16) 164.521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981839 -1.206303 -0.236258 2 1 0 1.295918 -2.125963 0.225607 3 1 0 0.849907 -1.277935 -1.299926 4 6 0 1.406273 -0.000276 0.307368 5 6 0 0.982298 1.206206 -0.235633 6 1 0 1.775082 -0.000673 1.318063 7 1 0 1.296571 2.125429 0.226979 8 1 0 0.850815 1.278645 -1.299306 9 6 0 -0.982002 -1.206069 0.236207 10 1 0 -1.296953 -2.125611 -0.225311 11 1 0 -0.849280 -1.277884 1.299785 12 6 0 -1.406560 0.000093 -0.307083 13 6 0 -0.981810 1.206477 0.235607 14 1 0 -1.777177 -0.000163 -1.317101 15 1 0 -1.296282 2.125776 -0.226724 16 1 0 -0.849524 1.278969 1.299183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074210 1.801479 0.000000 4 C 1.389307 2.130119 2.127287 0.000000 5 C 2.412509 3.378528 2.705773 1.389318 0.000000 6 H 2.121011 2.437194 3.056340 1.075883 2.121093 7 H 3.378473 4.251392 3.756839 2.130051 1.075987 8 H 2.705957 3.756972 2.556581 2.127340 1.074214 9 C 2.019875 2.456672 2.391811 2.676352 3.146455 10 H 2.457262 2.631788 2.546047 3.479688 4.036843 11 H 2.391139 2.544596 3.105757 2.775733 3.447156 12 C 2.676725 3.479549 2.776822 2.879164 2.677024 13 C 3.146439 4.036496 3.447514 2.676629 2.019848 14 H 3.199243 4.042633 2.921398 3.573969 3.199937 15 H 4.036418 5.000139 4.164510 3.479822 2.457156 16 H 3.447904 4.165219 4.022585 2.776470 2.390925 6 7 8 9 10 6 H 0.000000 7 H 2.437159 0.000000 8 H 3.056394 1.801468 0.000000 9 C 3.197640 4.036193 3.448307 0.000000 10 H 4.041628 5.000228 4.165973 1.075988 0.000000 11 H 2.918711 4.163907 4.022615 1.074231 1.801380 12 C 3.572667 3.479827 2.777579 1.389331 2.130099 13 C 3.198339 2.456739 2.391585 2.412546 3.378546 14 H 4.422966 4.043544 2.922671 2.121149 2.437242 15 H 4.042454 2.632249 2.545209 3.378500 4.251388 16 H 2.919999 2.543981 3.105365 2.706082 3.757052 11 12 13 14 15 11 H 0.000000 12 C 2.127395 0.000000 13 C 2.705936 1.389348 0.000000 14 H 3.056412 1.075868 2.121200 0.000000 15 H 3.756986 2.130058 1.075990 2.437170 0.000000 16 H 2.556853 2.127417 1.074220 3.056412 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 0.976559 -1.206377 -0.257109 2 1 0 1.300331 -2.126054 0.197980 3 1 0 0.822072 -1.277998 -1.317737 4 6 0 1.412496 -0.000373 0.277388 5 6 0 0.977144 1.206132 -0.256484 6 1 0 1.802679 -0.000792 1.280025 7 1 0 1.301211 2.125338 0.199355 8 1 0 0.823111 1.278583 -1.317126 9 6 0 -0.976808 -1.206054 0.256942 10 1 0 -1.301529 -2.125580 -0.197788 11 1 0 -0.821538 -1.277881 1.317463 12 6 0 -1.412749 0.000130 -0.277206 13 6 0 -0.976516 1.206492 0.256349 14 1 0 -1.804725 -0.000104 -1.279128 15 1 0 -1.300691 2.125808 -0.199198 16 1 0 -0.821676 1.278972 1.316877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904889 4.0347962 2.4718129 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74766 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50789 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33724 -0.28105 Alpha virt. eigenvalues -- 0.14399 0.20691 0.28004 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37751 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41870 0.53011 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57358 0.87994 0.88836 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97950 0.98264 1.06944 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12114 1.14716 1.20023 Alpha virt. eigenvalues -- 1.26127 1.28947 1.29567 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34297 1.38368 1.40638 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45959 1.48840 1.61261 1.62721 1.67694 Alpha virt. eigenvalues -- 1.77706 1.95880 2.00069 2.28260 2.30810 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373489 0.387647 0.397039 0.438444 -0.112805 -0.042460 2 H 0.387647 0.471716 -0.024066 -0.044478 0.003386 -0.002381 3 H 0.397039 -0.024066 0.474376 -0.049703 0.000549 0.002278 4 C 0.438444 -0.044478 -0.049703 5.303655 0.438452 0.407690 5 C -0.112805 0.003386 0.000549 0.438452 5.373440 -0.042445 6 H -0.042460 -0.002381 0.002278 0.407690 -0.042445 0.468975 7 H 0.003387 -0.000062 -0.000042 -0.044493 0.387649 -0.002383 8 H 0.000547 -0.000042 0.001855 -0.049692 0.397040 0.002277 9 C 0.093273 -0.010576 -0.021022 -0.055904 -0.018443 0.000217 10 H -0.010538 -0.000292 -0.000564 0.001085 0.000187 -0.000017 11 H -0.021089 -0.000567 0.000964 -0.006411 0.000462 0.000404 12 C -0.055832 0.001084 -0.006379 -0.052672 -0.055791 0.000011 13 C -0.018445 0.000187 0.000462 -0.055871 0.093266 0.000221 14 H 0.000216 -0.000016 0.000400 0.000010 0.000220 0.000004 15 H 0.000187 0.000000 -0.000011 0.001085 -0.010540 -0.000017 16 H 0.000461 -0.000011 -0.000005 -0.006403 -0.021096 0.000402 7 8 9 10 11 12 1 C 0.003387 0.000547 0.093273 -0.010538 -0.021089 -0.055832 2 H -0.000062 -0.000042 -0.010576 -0.000292 -0.000567 0.001084 3 H -0.000042 0.001855 -0.021022 -0.000564 0.000964 -0.006379 4 C -0.044493 -0.049692 -0.055904 0.001085 -0.006411 -0.052672 5 C 0.387649 0.397040 -0.018443 0.000187 0.000462 -0.055791 6 H -0.002383 0.002277 0.000217 -0.000017 0.000404 0.000011 7 H 0.471759 -0.024072 0.000187 0.000000 -0.000011 0.001084 8 H -0.024072 0.474370 0.000462 -0.000011 -0.000005 -0.006370 9 C 0.000187 0.000462 5.373459 0.387645 0.397063 0.438431 10 H 0.000000 -0.000011 0.387645 0.471741 -0.024085 -0.044478 11 H -0.000011 -0.000005 0.397063 -0.024085 0.474450 -0.049699 12 C 0.001084 -0.006370 0.438431 -0.044478 -0.049699 5.303533 13 C -0.010572 -0.021033 -0.112778 0.003385 0.000556 0.438439 14 H -0.000016 0.000398 -0.042425 -0.002381 0.002276 0.407694 15 H -0.000291 -0.000567 0.003386 -0.000062 -0.000042 -0.044490 16 H -0.000570 0.000964 0.000554 -0.000042 0.001853 -0.049693 13 14 15 16 1 C -0.018445 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000462 0.000400 -0.000011 -0.000005 4 C -0.055871 0.000010 0.001085 -0.006403 5 C 0.093266 0.000220 -0.010540 -0.021096 6 H 0.000221 0.000004 -0.000017 0.000402 7 H -0.010572 -0.000016 -0.000291 -0.000570 8 H -0.021033 0.000398 -0.000567 0.000964 9 C -0.112778 -0.042425 0.003386 0.000554 10 H 0.003385 -0.002381 -0.000062 -0.000042 11 H 0.000556 0.002276 -0.000042 0.001853 12 C 0.438439 0.407694 -0.044490 -0.049693 13 C 5.373427 -0.042415 0.387647 0.397067 14 H -0.042415 0.468856 -0.002383 0.002275 15 H 0.387647 -0.002383 0.471774 -0.024084 16 H 0.397067 0.002275 -0.024084 0.474432 Mulliken atomic charges: 1 1 C -0.433521 2 H 0.218473 3 H 0.223870 4 C -0.224795 5 C -0.433530 6 H 0.207224 7 H 0.218446 8 H 0.223879 9 C -0.433529 10 H 0.218427 11 H 0.223881 12 C -0.224873 13 C -0.433543 14 H 0.207288 15 H 0.218407 16 H 0.223895 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008821 4 C -0.017571 5 C 0.008795 9 C 0.008779 12 C -0.017584 13 C 0.008760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0005 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3821 YY= -35.6405 ZZ= -36.8788 XY= 0.0018 XZ= 2.0281 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4150 YY= 3.3266 ZZ= 2.0884 XY= 0.0018 XZ= 2.0281 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0189 YYY= -0.0042 ZZZ= 0.0005 XYY= -0.0001 XXY= -0.0029 XXZ= -0.0122 XZZ= 0.0042 YZZ= 0.0021 YYZ= 0.0022 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6018 YYYY= -308.2615 ZZZZ= -86.4819 XXXY= 0.0130 XXXZ= 13.2268 YYYX= 0.0047 YYYZ= -0.0036 ZZZX= 2.6629 ZZZY= -0.0008 XXYY= -111.4658 XXZZ= -73.4679 YYZZ= -68.8277 XXYZ= -0.0011 YYXZ= 4.0323 ZZXY= 0.0002 N-N= 2.317681868806D+02 E-N=-1.001876759945D+03 KE= 2.312271086471D+02 1|1|UNPC-CHWS-LAP18|FTS|RHF|3-21G|C6H10|JC808|19-Mar-2011|0||# opt=(ts ,modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C, 0.9818386695,-1.206302519,-0.2362576536|H,1.2959181587,-2.1259630063,0 .2256074197|H,0.8499068126,-1.2779353891,-1.2999256741|C,1.4062734863, -0.0002760507,0.3073680136|C,0.9822975515,1.2062064141,-0.2356329607|H ,1.7750818452,-0.0006731716,1.3180628423|H,1.296571279,2.1254288566,0. 2269791889|H,0.8508145209,1.2786451862,-1.2993059594|C,-0.982002237,-1 .2060685622,0.2362067331|H,-1.2969525568,-2.1256114302,-0.2253107386|H ,-0.8492795144,-1.2778836725,1.2997848892|C,-1.4065603981,0.0000931672 ,-0.3070830043|C,-0.981809967,1.206476965,0.2356067673|H,-1.7771766735 ,-0.00016338,-1.3171005724|H,-1.2962822216,2.1257760198,-0.2267242103| H,-0.8495239754,1.2789688928,1.2991826192||Version=IA32W-G09RevB.01|St ate=1-A|HF=-231.6193219|RMSD=2.502e-009|RMSF=5.314e-005|Dipole=-0.0002 224,-0.0002049,-0.0000254|Quadrupole=-4.0874061,2.4732709,1.6141352,0. 0010756,1.3881007,-0.0003862|PG=C01 [X(C6H10)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 19:11:03 2011.