Entering Link 1 = C:\G09W\l1.exe PID= 2644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\incorrrect_ optimise_toa_transition_state.chk -------------------------------- # opt=(ts,modredundant) hf/3-21g -------------------------------- 1/5=1,18=120,38=1/1,3; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.44044 0.00078 0.30477 H -1.80417 0.00084 1.31741 C -1.06958 1.2086 -0.25353 C -1.07111 -1.20731 -0.25384 H -0.89439 1.27572 -1.3099 H -1.35662 2.12991 0.21851 H -0.89597 -1.27456 -1.31022 H -1.35898 -2.12842 0.21811 C 1.44045 -0.00092 -0.30481 H 1.80412 -0.00157 -1.31747 C 1.07119 1.20738 0.25349 C 1.06949 -1.20848 0.2539 H 0.89631 1.27462 1.30991 H 1.35947 2.12837 -0.21844 H 0.89388 -1.27525 1.31021 H 1.35633 -2.12996 -0.21792 The following ModRedundant input section has been read: B 4 12 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7869 estimate D2E/DX2 ! ! R5 R(1,12) 2.7865 estimate D2E/DX2 ! ! R6 R(1,13) 2.8449 estimate D2E/DX2 ! ! R7 R(1,15) 2.844 estimate D2E/DX2 ! ! R8 R(3,5) 1.0729 estimate D2E/DX2 ! ! R9 R(3,6) 1.0743 estimate D2E/DX2 ! ! R10 R(3,9) 2.7867 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,13) 2.5127 estimate D2E/DX2 ! ! R13 R(3,14) 2.5976 estimate D2E/DX2 ! ! R14 R(4,7) 1.0729 estimate D2E/DX2 ! ! R15 R(4,8) 1.0743 estimate D2E/DX2 ! ! R16 R(4,9) 2.7867 estimate D2E/DX2 ! ! R17 R(4,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R18 R(4,15) 2.5124 estimate D2E/DX2 ! ! R19 R(4,16) 2.5971 estimate D2E/DX2 ! ! R20 R(5,9) 2.8445 estimate D2E/DX2 ! ! R21 R(5,11) 2.5124 estimate D2E/DX2 ! ! R22 R(6,11) 2.5974 estimate D2E/DX2 ! ! R23 R(7,9) 2.8446 estimate D2E/DX2 ! ! R24 R(7,12) 2.5127 estimate D2E/DX2 ! ! R25 R(8,12) 2.5971 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 estimate D2E/DX2 ! ! R29 R(11,13) 1.0729 estimate D2E/DX2 ! ! R30 R(11,14) 1.0743 estimate D2E/DX2 ! ! R31 R(12,15) 1.0729 estimate D2E/DX2 ! ! R32 R(12,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1051 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.1021 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7811 estimate D2E/DX2 ! ! A4 A(2,1,12) 108.766 estimate D2E/DX2 ! ! A5 A(2,1,13) 86.8545 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.8341 estimate D2E/DX2 ! ! A7 A(3,1,4) 121.9729 estimate D2E/DX2 ! ! A8 A(3,1,12) 97.4842 estimate D2E/DX2 ! ! A9 A(3,1,15) 108.3517 estimate D2E/DX2 ! ! A10 A(4,1,11) 97.4844 estimate D2E/DX2 ! ! A11 A(4,1,13) 108.3538 estimate D2E/DX2 ! ! A12 A(11,1,12) 51.3751 estimate D2E/DX2 ! ! A13 A(11,1,15) 57.3874 estimate D2E/DX2 ! ! A14 A(12,1,13) 57.3783 estimate D2E/DX2 ! ! A15 A(13,1,15) 53.2594 estimate D2E/DX2 ! ! A16 A(1,3,5) 119.768 estimate D2E/DX2 ! ! A17 A(1,3,6) 120.0372 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.5156 estimate D2E/DX2 ! ! A19 A(1,3,14) 123.7247 estimate D2E/DX2 ! ! A20 A(5,3,6) 115.0004 estimate D2E/DX2 ! ! A21 A(5,3,13) 118.897 estimate D2E/DX2 ! ! A22 A(5,3,14) 80.7034 estimate D2E/DX2 ! ! A23 A(6,3,9) 128.3886 estimate D2E/DX2 ! ! A24 A(6,3,13) 85.0152 estimate D2E/DX2 ! ! A25 A(6,3,14) 86.5749 estimate D2E/DX2 ! ! A26 A(9,3,13) 47.011 estimate D2E/DX2 ! ! A27 A(9,3,14) 46.5014 estimate D2E/DX2 ! ! A28 A(13,3,14) 41.4666 estimate D2E/DX2 ! ! A29 A(1,4,7) 119.7785 estimate D2E/DX2 ! ! A30 A(1,4,8) 120.0405 estimate D2E/DX2 ! ! A31 A(1,4,9) 82.516 estimate D2E/DX2 ! ! A32 A(1,4,16) 123.7131 estimate D2E/DX2 ! ! A33 A(7,4,8) 114.9955 estimate D2E/DX2 ! ! A34 A(7,4,15) 118.9197 estimate D2E/DX2 ! ! A35 A(7,4,16) 80.7222 estimate D2E/DX2 ! ! A36 A(8,4,9) 128.3697 estimate D2E/DX2 ! ! A37 A(8,4,15) 85.0036 estimate D2E/DX2 ! ! A38 A(8,4,16) 86.5474 estimate D2E/DX2 ! ! A39 A(9,4,15) 47.0159 estimate D2E/DX2 ! ! A40 A(9,4,16) 46.5023 estimate D2E/DX2 ! ! A41 A(15,4,16) 41.4755 estimate D2E/DX2 ! ! A42 A(3,9,4) 51.3758 estimate D2E/DX2 ! ! A43 A(3,9,7) 57.3873 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7846 estimate D2E/DX2 ! ! A45 A(3,9,12) 97.4757 estimate D2E/DX2 ! ! A46 A(4,9,5) 57.3841 estimate D2E/DX2 ! ! A47 A(4,9,10) 108.7579 estimate D2E/DX2 ! ! A48 A(4,9,11) 97.4906 estimate D2E/DX2 ! ! A49 A(5,9,7) 53.2655 estimate D2E/DX2 ! ! A50 A(5,9,10) 86.8559 estimate D2E/DX2 ! ! A51 A(5,9,12) 108.3512 estimate D2E/DX2 ! ! A52 A(7,9,10) 86.8296 estimate D2E/DX2 ! ! A53 A(7,9,11) 108.3576 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.1169 estimate D2E/DX2 ! ! A55 A(10,9,12) 118.0942 estimate D2E/DX2 ! ! A56 A(11,9,12) 121.9683 estimate D2E/DX2 ! ! A57 A(1,11,5) 47.0126 estimate D2E/DX2 ! ! A58 A(1,11,6) 46.4996 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5089 estimate D2E/DX2 ! ! A60 A(1,11,14) 128.3978 estimate D2E/DX2 ! ! A61 A(5,11,6) 41.4707 estimate D2E/DX2 ! ! A62 A(5,11,13) 118.9128 estimate D2E/DX2 ! ! A63 A(5,11,14) 85.0244 estimate D2E/DX2 ! ! A64 A(6,11,9) 123.7182 estimate D2E/DX2 ! ! A65 A(6,11,13) 80.7148 estimate D2E/DX2 ! ! A66 A(6,11,14) 86.5845 estimate D2E/DX2 ! ! A67 A(9,11,13) 119.7594 estimate D2E/DX2 ! ! A68 A(9,11,14) 120.0425 estimate D2E/DX2 ! ! A69 A(13,11,14) 114.9966 estimate D2E/DX2 ! ! A70 A(1,12,7) 47.0171 estimate D2E/DX2 ! ! A71 A(1,12,8) 46.506 estimate D2E/DX2 ! ! A72 A(1,12,9) 82.5245 estimate D2E/DX2 ! ! A73 A(1,12,16) 128.3733 estimate D2E/DX2 ! ! A74 A(7,12,8) 41.4705 estimate D2E/DX2 ! ! A75 A(7,12,15) 118.8938 estimate D2E/DX2 ! ! A76 A(7,12,16) 85.0033 estimate D2E/DX2 ! ! A77 A(8,12,9) 123.7251 estimate D2E/DX2 ! ! A78 A(8,12,15) 80.7042 estimate D2E/DX2 ! ! A79 A(8,12,16) 86.5474 estimate D2E/DX2 ! ! A80 A(9,12,15) 119.7753 estimate D2E/DX2 ! ! A81 A(9,12,16) 120.0358 estimate D2E/DX2 ! ! A82 A(15,12,16) 115.0077 estimate D2E/DX2 ! ! D1 D(2,1,3,5) -167.6377 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -14.3697 estimate D2E/DX2 ! ! D3 D(2,1,3,9) 115.9858 estimate D2E/DX2 ! ! D4 D(2,1,3,14) 93.2686 estimate D2E/DX2 ! ! D5 D(4,1,3,5) 28.0226 estimate D2E/DX2 ! ! D6 D(4,1,3,6) -178.7095 estimate D2E/DX2 ! ! D7 D(4,1,3,9) -48.3539 estimate D2E/DX2 ! ! D8 D(4,1,3,14) -71.0712 estimate D2E/DX2 ! ! D9 D(12,1,3,5) 76.3858 estimate D2E/DX2 ! ! D10 D(12,1,3,6) -130.3463 estimate D2E/DX2 ! ! D11 D(12,1,3,9) 0.0093 estimate D2E/DX2 ! ! D12 D(12,1,3,14) -22.708 estimate D2E/DX2 ! ! D13 D(15,1,3,5) 95.9781 estimate D2E/DX2 ! ! D14 D(15,1,3,6) -110.754 estimate D2E/DX2 ! ! D15 D(15,1,3,9) 19.6016 estimate D2E/DX2 ! ! D16 D(15,1,3,14) -3.1157 estimate D2E/DX2 ! ! D17 D(2,1,4,7) 167.636 estimate D2E/DX2 ! ! D18 D(2,1,4,8) 14.3477 estimate D2E/DX2 ! ! D19 D(2,1,4,9) -115.9865 estimate D2E/DX2 ! ! D20 D(2,1,4,16) -93.2441 estimate D2E/DX2 ! ! D21 D(3,1,4,7) -28.0238 estimate D2E/DX2 ! ! D22 D(3,1,4,8) 178.6879 estimate D2E/DX2 ! ! D23 D(3,1,4,9) 48.3537 estimate D2E/DX2 ! ! D24 D(3,1,4,16) 71.0961 estimate D2E/DX2 ! ! D25 D(11,1,4,7) -76.3704 estimate D2E/DX2 ! ! D26 D(11,1,4,8) 130.3413 estimate D2E/DX2 ! ! D27 D(11,1,4,9) 0.0071 estimate D2E/DX2 ! ! D28 D(11,1,4,16) 22.7496 estimate D2E/DX2 ! ! D29 D(13,1,4,7) -95.9553 estimate D2E/DX2 ! ! D30 D(13,1,4,8) 110.7564 estimate D2E/DX2 ! ! D31 D(13,1,4,9) -19.5778 estimate D2E/DX2 ! ! D32 D(13,1,4,16) 3.1647 estimate D2E/DX2 ! ! D33 D(2,1,11,5) -141.3243 estimate D2E/DX2 ! ! D34 D(2,1,11,6) -83.1672 estimate D2E/DX2 ! ! D35 D(2,1,11,9) 123.1119 estimate D2E/DX2 ! ! D36 D(2,1,11,14) -114.1982 estimate D2E/DX2 ! ! D37 D(4,1,11,5) 95.5495 estimate D2E/DX2 ! ! D38 D(4,1,11,6) 153.7066 estimate D2E/DX2 ! ! D39 D(4,1,11,9) -0.0143 estimate D2E/DX2 ! ! D40 D(4,1,11,14) 122.6756 estimate D2E/DX2 ! ! D41 D(12,1,11,5) 119.2812 estimate D2E/DX2 ! ! D42 D(12,1,11,6) 177.4383 estimate D2E/DX2 ! ! D43 D(12,1,11,9) 23.7174 estimate D2E/DX2 ! ! D44 D(12,1,11,14) 146.4073 estimate D2E/DX2 ! ! D45 D(15,1,11,5) 145.3442 estimate D2E/DX2 ! ! D46 D(15,1,11,6) -156.4987 estimate D2E/DX2 ! ! D47 D(15,1,11,9) 49.7804 estimate D2E/DX2 ! ! D48 D(15,1,11,14) 172.4703 estimate D2E/DX2 ! ! D49 D(2,1,12,7) 141.3214 estimate D2E/DX2 ! ! D50 D(2,1,12,8) 83.1701 estimate D2E/DX2 ! ! D51 D(2,1,12,9) -123.1425 estimate D2E/DX2 ! ! D52 D(2,1,12,16) 114.1717 estimate D2E/DX2 ! ! D53 D(3,1,12,7) -95.5548 estimate D2E/DX2 ! ! D54 D(3,1,12,8) -153.7061 estimate D2E/DX2 ! ! D55 D(3,1,12,9) -0.0187 estimate D2E/DX2 ! ! D56 D(3,1,12,16) -122.7045 estimate D2E/DX2 ! ! D57 D(11,1,12,7) -119.2532 estimate D2E/DX2 ! ! D58 D(11,1,12,8) -177.4044 estimate D2E/DX2 ! ! D59 D(11,1,12,9) -23.7171 estimate D2E/DX2 ! ! D60 D(11,1,12,16) -146.4029 estimate D2E/DX2 ! ! D61 D(13,1,12,7) -145.3138 estimate D2E/DX2 ! ! D62 D(13,1,12,8) 156.535 estimate D2E/DX2 ! ! D63 D(13,1,12,9) -49.7777 estimate D2E/DX2 ! ! D64 D(13,1,12,16) -172.4635 estimate D2E/DX2 ! ! D65 D(1,3,9,4) 23.7143 estimate D2E/DX2 ! ! D66 D(1,3,9,7) 49.773 estimate D2E/DX2 ! ! D67 D(1,3,9,10) 123.0957 estimate D2E/DX2 ! ! D68 D(1,3,9,12) -0.0187 estimate D2E/DX2 ! ! D69 D(6,3,9,4) 146.3996 estimate D2E/DX2 ! ! D70 D(6,3,9,7) 172.4583 estimate D2E/DX2 ! ! D71 D(6,3,9,10) -114.2189 estimate D2E/DX2 ! ! D72 D(6,3,9,12) 122.6666 estimate D2E/DX2 ! ! D73 D(13,3,9,4) 119.2812 estimate D2E/DX2 ! ! D74 D(13,3,9,7) 145.34 estimate D2E/DX2 ! ! D75 D(13,3,9,10) -141.3373 estimate D2E/DX2 ! ! D76 D(13,3,9,12) 95.5482 estimate D2E/DX2 ! ! D77 D(14,3,9,4) 177.4323 estimate D2E/DX2 ! ! D78 D(14,3,9,7) -156.5089 estimate D2E/DX2 ! ! D79 D(14,3,9,10) -83.1862 estimate D2E/DX2 ! ! D80 D(14,3,9,12) 153.6993 estimate D2E/DX2 ! ! D81 D(11,3,13,1) -115.6416 estimate D2E/DX2 ! ! D82 D(1,4,9,3) -23.7151 estimate D2E/DX2 ! ! D83 D(1,4,9,5) -49.7755 estimate D2E/DX2 ! ! D84 D(1,4,9,10) -123.1514 estimate D2E/DX2 ! ! D85 D(1,4,9,11) -0.0143 estimate D2E/DX2 ! ! D86 D(8,4,9,3) -146.3985 estimate D2E/DX2 ! ! D87 D(8,4,9,5) -172.4588 estimate D2E/DX2 ! ! D88 D(8,4,9,10) 114.1652 estimate D2E/DX2 ! ! D89 D(8,4,9,11) -122.6977 estimate D2E/DX2 ! ! D90 D(15,4,9,3) -119.2389 estimate D2E/DX2 ! ! D91 D(15,4,9,5) -145.2992 estimate D2E/DX2 ! ! D92 D(15,4,9,10) 141.3248 estimate D2E/DX2 ! ! D93 D(15,4,9,11) -95.5381 estimate D2E/DX2 ! ! D94 D(16,4,9,3) -177.4 estimate D2E/DX2 ! ! D95 D(16,4,9,5) 156.5396 estimate D2E/DX2 ! ! D96 D(16,4,9,10) 83.1636 estimate D2E/DX2 ! ! D97 D(16,4,9,11) -153.6993 estimate D2E/DX2 ! ! D98 D(12,4,15,1) 115.6613 estimate D2E/DX2 ! ! D99 D(3,5,9,11) -54.2683 estimate D2E/DX2 ! ! D100 D(4,7,9,12) 54.2387 estimate D2E/DX2 ! ! D101 D(4,9,11,1) 0.0071 estimate D2E/DX2 ! ! D102 D(4,9,11,6) -22.7052 estimate D2E/DX2 ! ! D103 D(4,9,11,13) 76.3933 estimate D2E/DX2 ! ! D104 D(4,9,11,14) -130.3568 estimate D2E/DX2 ! ! D105 D(7,9,11,1) 19.5961 estimate D2E/DX2 ! ! D106 D(7,9,11,6) -3.1162 estimate D2E/DX2 ! ! D107 D(7,9,11,13) 95.9823 estimate D2E/DX2 ! ! D108 D(7,9,11,14) -110.7678 estimate D2E/DX2 ! ! D109 D(10,9,11,1) 115.9829 estimate D2E/DX2 ! ! D110 D(10,9,11,6) 93.2706 estimate D2E/DX2 ! ! D111 D(10,9,11,13) -167.6309 estimate D2E/DX2 ! ! D112 D(10,9,11,14) -14.381 estimate D2E/DX2 ! ! D113 D(12,9,11,1) -48.3525 estimate D2E/DX2 ! ! D114 D(12,9,11,6) -71.0648 estimate D2E/DX2 ! ! D115 D(12,9,11,13) 28.0337 estimate D2E/DX2 ! ! D116 D(12,9,11,14) -178.7164 estimate D2E/DX2 ! ! D117 D(3,9,12,1) 0.0093 estimate D2E/DX2 ! ! D118 D(3,9,12,8) 22.7545 estimate D2E/DX2 ! ! D119 D(3,9,12,15) -76.3463 estimate D2E/DX2 ! ! D120 D(3,9,12,16) 130.3519 estimate D2E/DX2 ! ! D121 D(5,9,12,1) -19.5739 estimate D2E/DX2 ! ! D122 D(5,9,12,8) 3.1713 estimate D2E/DX2 ! ! D123 D(5,9,12,15) -95.9295 estimate D2E/DX2 ! ! D124 D(5,9,12,16) 110.7686 estimate D2E/DX2 ! ! D125 D(10,9,12,1) -115.9797 estimate D2E/DX2 ! ! D126 D(10,9,12,8) -93.2345 estimate D2E/DX2 ! ! D127 D(10,9,12,15) 167.6647 estimate D2E/DX2 ! ! D128 D(10,9,12,16) 14.3629 estimate D2E/DX2 ! ! D129 D(11,9,12,1) 48.3591 estimate D2E/DX2 ! ! D130 D(11,9,12,8) 71.1043 estimate D2E/DX2 ! ! D131 D(11,9,12,15) -27.9965 estimate D2E/DX2 ! ! D132 D(11,9,12,16) 178.7017 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 -1.440436 0.000780 0.304771 2 1 0 -1.804173 0.000844 1.317410 3 6 0 -1.069583 1.208603 -0.253532 4 6 0 -1.071106 -1.207314 -0.253836 5 1 0 -0.894387 1.275719 -1.309901 6 1 0 -1.356623 2.129910 0.218508 7 1 0 -0.895968 -1.274564 -1.310224 8 1 0 -1.358976 -2.128424 0.218106 9 6 0 1.440447 -0.000923 -0.304815 10 1 0 1.804117 -0.001572 -1.317474 11 6 0 1.071189 1.207384 0.253485 12 6 0 1.069492 -1.208480 0.253896 13 1 0 0.896313 1.274624 1.309909 14 1 0 1.359474 2.128367 -0.218439 15 1 0 0.893877 -1.275252 1.310215 16 1 0 1.356329 -2.129957 -0.217919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381329 2.113330 0.000000 4 C 1.381281 2.113255 2.415917 0.000000 5 H 2.128568 3.058722 1.072899 2.704062 0.000000 6 H 2.132524 2.437378 1.074254 3.382557 1.810894 7 H 2.128652 3.058752 2.704230 1.072918 2.550283 8 H 2.132524 2.437304 3.382593 1.074263 3.760164 9 C 2.944671 3.627557 2.786724 2.786732 2.844549 10 H 3.627508 4.467928 3.294639 3.294245 2.985541 11 C 2.786895 3.294750 2.199994 3.267655 2.512436 12 C 2.786510 3.294158 3.267325 2.199989 3.531788 13 H 2.844886 2.985832 2.512659 3.532145 3.173328 14 H 3.555260 4.110213 2.597598 4.127437 2.645409 15 H 2.843975 2.984617 3.531290 2.512375 4.070669 16 H 3.554595 4.109296 4.127020 2.597114 4.225728 6 7 8 9 10 6 H 0.000000 7 H 3.760275 0.000000 8 H 4.258334 1.810868 0.000000 9 C 3.554984 2.844617 3.554782 0.000000 10 H 4.110077 2.985133 4.109338 1.075981 0.000000 11 C 2.597412 3.531991 4.127295 1.381324 2.113451 12 C 4.127001 2.512742 2.597120 1.381289 2.113174 13 H 2.645448 4.071330 4.226002 2.128481 3.058746 14 H 2.751019 4.225986 5.069597 2.132579 2.437669 15 H 4.225127 3.173365 2.644986 2.128608 3.058684 16 H 5.069225 2.645311 2.750090 2.132467 2.437121 11 12 13 14 15 11 C 0.000000 12 C 2.415865 0.000000 13 H 1.072909 2.703878 0.000000 14 H 1.074258 3.382564 1.810868 0.000000 15 H 2.703996 1.072898 2.549876 3.760078 0.000000 16 H 3.382510 1.074246 3.759926 4.258326 1.810960 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 1.440436 0.000780 -0.304771 2 1 0 1.804173 0.000844 -1.317410 3 6 0 1.069583 1.208603 0.253532 4 6 0 1.071106 -1.207314 0.253836 5 1 0 0.894387 1.275719 1.309901 6 1 0 1.356623 2.129910 -0.218508 7 1 0 0.895968 -1.274564 1.310224 8 1 0 1.358976 -2.128424 -0.218106 9 6 0 -1.440447 -0.000923 0.304815 10 1 0 -1.804117 -0.001572 1.317474 11 6 0 -1.071189 1.207384 -0.253485 12 6 0 -1.069492 -1.208480 -0.253896 13 1 0 -0.896313 1.274624 -1.309909 14 1 0 -1.359474 2.128367 0.218439 15 1 0 -0.893877 -1.275252 -1.310215 16 1 0 -1.356329 -2.129957 0.217919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619685 3.6637851 2.3300853 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7219967052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615185615 A.U. after 11 cycles Convg = 0.3608D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75813 -0.74720 -0.65314 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50426 -0.49624 Alpha occ. eigenvalues -- -0.47966 -0.30272 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28178 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31973 0.32723 0.32983 0.37700 0.38176 Alpha virt. eigenvalues -- 0.38745 0.38749 0.41748 0.53956 0.53997 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87532 0.88088 0.88579 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99649 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08348 1.11640 1.13246 1.18320 Alpha virt. eigenvalues -- 1.24295 1.30016 1.30333 1.31629 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40392 1.41096 1.43297 Alpha virt. eigenvalues -- 1.46205 1.51048 1.60786 1.64798 1.65633 Alpha virt. eigenvalues -- 1.75809 1.86356 1.97249 2.23381 2.26211 Alpha virt. eigenvalues -- 2.66245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272774 0.405895 0.441269 0.441328 -0.051667 -0.046106 2 H 0.405895 0.464175 -0.040884 -0.040897 0.002194 -0.002138 3 C 0.441269 -0.040884 5.304092 -0.106028 0.397112 0.389705 4 C 0.441328 -0.040897 -0.106028 5.304180 0.000591 0.003065 5 H -0.051667 0.002194 0.397112 0.000591 0.469698 -0.023619 6 H -0.046106 -0.002138 0.389705 0.003065 -0.023619 0.470963 7 H -0.051646 0.002194 0.000589 0.397107 0.001811 -0.000016 8 H -0.046107 -0.002138 0.003065 0.389699 -0.000016 -0.000058 9 C -0.038443 0.000025 -0.036289 -0.036276 -0.003747 0.000513 10 H 0.000025 0.000003 0.000132 0.000131 0.000265 -0.000007 11 C -0.036267 0.000131 0.096454 -0.016860 -0.011861 -0.006584 12 C -0.036310 0.000132 -0.016870 0.096337 0.000322 0.000124 13 H -0.003742 0.000265 -0.011853 0.000322 0.000524 -0.000246 14 H 0.000512 -0.000007 -0.006579 0.000124 -0.000246 -0.000047 15 H -0.003750 0.000265 0.000323 -0.011863 0.000002 -0.000005 16 H 0.000513 -0.000007 0.000124 -0.006586 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.051646 -0.046107 -0.038443 0.000025 -0.036267 -0.036310 2 H 0.002194 -0.002138 0.000025 0.000003 0.000131 0.000132 3 C 0.000589 0.003065 -0.036289 0.000132 0.096454 -0.016870 4 C 0.397107 0.389699 -0.036276 0.000131 -0.016860 0.096337 5 H 0.001811 -0.000016 -0.003747 0.000265 -0.011861 0.000322 6 H -0.000016 -0.000058 0.000513 -0.000007 -0.006584 0.000124 7 H 0.469675 -0.023625 -0.003746 0.000265 0.000322 -0.011848 8 H -0.023625 0.470960 0.000513 -0.000007 0.000124 -0.006586 9 C -0.003746 0.000513 5.272784 0.405891 0.441256 0.441329 10 H 0.000265 -0.000007 0.405891 0.464172 -0.040862 -0.040911 11 C 0.000322 0.000124 0.441256 -0.040862 5.304086 -0.106042 12 C -0.011848 -0.006586 0.441329 -0.040911 -0.106042 5.304223 13 H 0.000002 -0.000005 -0.051682 0.002194 0.397114 0.000586 14 H -0.000005 0.000000 -0.046096 -0.002138 0.389702 0.003065 15 H 0.000524 -0.000246 -0.051654 0.002195 0.000592 0.397114 16 H -0.000246 -0.000047 -0.046113 -0.002138 0.003065 0.389709 13 14 15 16 1 C -0.003742 0.000512 -0.003750 0.000513 2 H 0.000265 -0.000007 0.000265 -0.000007 3 C -0.011853 -0.006579 0.000323 0.000124 4 C 0.000322 0.000124 -0.011863 -0.006586 5 H 0.000524 -0.000246 0.000002 -0.000005 6 H -0.000246 -0.000047 -0.000005 0.000000 7 H 0.000002 -0.000005 0.000524 -0.000246 8 H -0.000005 0.000000 -0.000246 -0.000047 9 C -0.051682 -0.046096 -0.051654 -0.046113 10 H 0.002194 -0.002138 0.002195 -0.002138 11 C 0.397114 0.389702 0.000592 0.003065 12 C 0.000586 0.003065 0.397114 0.389709 13 H 0.469715 -0.023625 0.001812 -0.000016 14 H -0.023625 0.470962 -0.000016 -0.000058 15 H 0.001812 -0.000016 0.469663 -0.023609 16 H -0.000016 -0.000058 -0.023609 0.470934 Mulliken atomic charges: 1 1 C -0.248279 2 H 0.210793 3 C -0.414362 4 C -0.414373 5 H 0.218642 6 H 0.214457 7 H 0.218643 8 H 0.214475 9 C -0.248265 10 H 0.210790 11 C -0.414369 12 C -0.414375 13 H 0.218635 14 H 0.214452 15 H 0.218654 16 H 0.214482 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037486 3 C 0.018738 4 C 0.018745 9 C -0.037475 11 C 0.018718 12 C 0.018761 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9758 YY= -35.6212 ZZ= -36.6091 XY= -0.0061 XZ= -1.9075 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2404 YY= 3.1141 ZZ= 2.1263 XY= -0.0061 XZ= -1.9075 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0030 ZZZ= 0.0003 XYY= -0.0007 XXY= 0.0030 XXZ= 0.0001 XZZ= 0.0004 YZZ= -0.0012 YYZ= 0.0004 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9054 YYYY= -307.7454 ZZZZ= -87.0854 XXXY= -0.0428 XXXZ= -13.5852 YYYX= -0.0153 YYYZ= -0.0095 ZZZX= -2.5974 ZZZY= -0.0037 XXYY= -116.4266 XXZZ= -78.7477 YYZZ= -68.7567 XXYZ= -0.0068 YYXZ= -4.1314 ZZXY= -0.0028 N-N= 2.277219967052D+02 E-N=-9.937169002121D+02 KE= 2.311159679581D+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 -0.000012188 0.000008163 -0.000018477 2 1 0.000029423 0.000003582 0.000012610 3 6 0.011004297 -0.000001147 0.002605649 4 6 0.010988257 -0.000027950 0.002613868 5 1 0.000001665 0.000001033 -0.000005305 6 1 -0.000016236 -0.000002373 -0.000005684 7 1 0.000014517 0.000016679 0.000011075 8 1 -0.000031598 0.000012485 -0.000007266 9 6 0.000000151 -0.000029383 0.000019177 10 1 -0.000020811 0.000026630 -0.000010894 11 6 -0.010990834 0.000002124 -0.002592195 12 6 -0.010993211 0.000001591 -0.002636010 13 1 -0.000018347 0.000005266 -0.000001367 14 1 0.000004701 -0.000008535 -0.000005971 15 1 0.000012051 -0.000002193 0.000003079 16 1 0.000028163 -0.000005974 0.000017710 ------------------------------------------------------------------- Cartesian Forces: Max 0.011004297 RMS 0.003262106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002327009 RMS 0.000462004 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440373 0.000741 0.304799 2 1 0 -1.804114 0.000811 1.317436 3 6 0 -1.069310 1.208641 -0.253509 4 6 0 -1.071105 -1.207377 -0.253838 5 1 0 -0.894254 1.275802 -1.309977 6 1 0 -1.356504 2.130040 0.218575 7 1 0 -0.895978 -1.274623 -1.310241 8 1 0 -1.358994 -2.128483 0.218096 9 6 0 1.440381 -0.000960 -0.304843 10 1 0 1.804057 -0.001604 -1.317501 11 6 0 1.070916 1.207430 0.253458 12 6 0 1.069490 -1.208543 0.253899 13 1 0 0.896187 1.274692 1.309985 14 1 0 1.359354 2.128503 -0.218508 15 1 0 0.893887 -1.275307 1.310233 16 1 0 1.356346 -2.130017 -0.217906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381454 2.113447 0.000000 4 C 1.381297 2.113273 2.416018 0.000000 5 H 2.128739 3.058881 1.072978 2.704234 0.000000 6 H 2.132694 2.437513 1.074393 3.382747 1.811041 7 H 2.128679 3.058779 2.704316 1.072930 2.550426 8 H 2.132543 2.437330 3.382710 1.074262 3.760339 9 C 2.944556 3.627471 2.786453 2.786683 2.844457 10 H 3.627421 4.467863 3.294390 3.294210 2.985415 11 C 2.786629 3.294507 2.199451 3.267551 2.512150 12 C 2.786462 3.294124 3.267217 2.199988 3.531851 13 H 2.844795 2.985708 2.512379 3.532201 3.173307 14 H 3.555234 4.110198 2.597264 4.127526 2.645212 15 H 2.843934 2.984583 3.531207 2.512394 4.070762 16 H 3.554573 4.109284 4.126950 2.597129 4.225805 6 7 8 9 10 6 H 0.000000 7 H 3.760464 0.000000 8 H 4.258524 1.810877 0.000000 9 C 3.554954 2.844577 3.554761 0.000000 10 H 4.110059 2.985100 4.109327 1.075981 0.000000 11 C 2.597075 3.531914 4.127231 1.381453 2.113568 12 C 4.127086 2.512761 2.597135 1.381307 2.113193 13 H 2.645262 4.071418 4.226070 2.128640 3.058895 14 H 2.750805 4.226070 5.069711 2.132753 2.437807 15 H 4.225206 3.173405 2.645023 2.128635 3.058711 16 H 5.069336 2.645347 2.750123 2.132488 2.437149 11 12 13 14 15 11 C 0.000000 12 C 2.415973 0.000000 13 H 1.072988 2.704036 0.000000 14 H 1.074395 3.382760 1.811024 0.000000 15 H 2.704088 1.072910 2.550000 3.760270 0.000000 16 H 3.382633 1.074245 3.760086 4.258522 1.810969 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 1.440372 0.000766 -0.304799 2 1 0 1.804114 0.000838 -1.317437 3 6 0 1.069300 1.208662 0.253508 4 6 0 1.071114 -1.207355 0.253838 5 1 0 0.894244 1.275822 1.309977 6 1 0 1.356487 2.130064 -0.218575 7 1 0 0.895988 -1.274603 1.310241 8 1 0 1.359011 -2.128460 -0.218096 9 6 0 -1.440382 -0.000959 0.304843 10 1 0 -1.804057 -0.001605 1.317501 11 6 0 -1.070926 1.207434 -0.253459 12 6 0 -1.069481 -1.208538 -0.253899 13 1 0 -0.896197 1.274698 -1.309985 14 1 0 -1.359371 2.128505 0.218508 15 1 0 -0.893877 -1.275301 -1.310233 16 1 0 -1.356330 -2.130015 0.217906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615857 3.6642942 2.3302103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7211657778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615197222 A.U. after 8 cycles Convg = 0.4291D-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 0.000006855 -0.000024735 -0.000072036 2 1 0.000031140 0.000007421 0.000010651 3 6 0.011023646 0.000048325 0.002629200 4 6 0.010907199 0.000045540 0.002621803 5 1 -0.000018088 -0.000006533 0.000049678 6 1 0.000008861 -0.000089363 -0.000052326 7 1 0.000022847 0.000017843 0.000023643 8 1 -0.000028197 0.000012349 -0.000003204 9 6 -0.000018946 -0.000060495 0.000071887 10 1 -0.000022538 0.000030040 -0.000009181 11 6 -0.011010352 0.000042586 -0.002613602 12 6 -0.010911946 0.000077869 -0.002643941 13 1 0.000000924 0.000000621 -0.000057124 14 1 -0.000020054 -0.000093947 0.000040542 15 1 0.000003729 -0.000001335 -0.000009522 16 1 0.000024920 -0.000006186 0.000013531 ------------------------------------------------------------------- Cartesian Forces: Max 0.011023646 RMS 0.003254660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002315531 RMS 0.000458805 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440373 0.000819 0.304799 2 1 0 -1.804114 0.000877 1.317436 3 6 0 -1.069582 1.208666 -0.253534 4 6 0 -1.070833 -1.207352 -0.253812 5 1 0 -0.894397 1.275777 -1.309918 6 1 0 -1.356641 2.129970 0.218498 7 1 0 -0.895835 -1.274648 -1.310300 8 1 0 -1.358857 -2.128554 0.218173 9 6 0 1.440381 -0.000885 -0.304843 10 1 0 1.804057 -0.001540 -1.317501 11 6 0 1.071187 1.207447 0.253488 12 6 0 1.069219 -1.208525 0.253869 13 1 0 0.896323 1.274679 1.309927 14 1 0 1.359492 2.128427 -0.218427 15 1 0 0.893750 -1.275320 1.310291 16 1 0 1.356208 -2.130093 -0.217988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381345 2.113348 0.000000 4 C 1.381406 2.113372 2.416018 0.000000 5 H 2.128595 3.058749 1.072912 2.704148 0.000000 6 H 2.132543 2.437403 1.074253 3.382673 1.810903 7 H 2.128822 3.058911 2.704402 1.072996 2.550426 8 H 2.132693 2.437439 3.382783 1.074403 3.760353 9 C 2.944556 3.627471 2.786675 2.786461 2.844509 10 H 3.627421 4.467863 3.294605 3.293996 2.985507 11 C 2.786847 3.294717 2.199992 3.267546 2.512455 12 C 2.786245 3.293915 3.267222 2.199446 3.531710 13 H 2.844846 2.985798 2.512678 3.532062 3.173369 14 H 3.555239 4.110201 2.597613 4.127367 2.645445 15 H 2.843883 2.984493 3.531346 2.512095 4.070757 16 H 3.554568 4.109282 4.127109 2.596779 4.225812 6 7 8 9 10 6 H 0.000000 7 H 3.760450 0.000000 8 H 4.258524 1.811015 0.000000 9 C 3.554963 2.844525 3.554751 0.000000 10 H 4.110066 2.985008 4.109320 1.075981 0.000000 11 C 2.597426 3.532054 4.127380 1.381342 2.113470 12 C 4.126936 2.512456 2.596783 1.381418 2.113292 13 H 2.645485 4.071423 4.226081 2.128508 3.058773 14 H 2.751052 4.226063 5.069707 2.132600 2.437696 15 H 4.225195 3.173344 2.644800 2.128767 3.058834 16 H 5.069340 2.645114 2.749876 2.132640 2.437260 11 12 13 14 15 11 C 0.000000 12 C 2.415973 0.000000 13 H 1.072921 2.703970 0.000000 14 H 1.074257 3.382687 1.810877 0.000000 15 H 2.704154 1.072977 2.550000 3.760238 0.000000 16 H 3.382706 1.074383 3.760118 4.258522 1.811115 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 1.440372 0.000798 -0.304799 2 1 0 1.804114 0.000853 -1.317437 3 6 0 1.069588 1.208646 0.253534 4 6 0 1.070826 -1.207371 0.253812 5 1 0 0.894404 1.275759 1.309918 6 1 0 1.356654 2.129949 -0.218498 7 1 0 0.895827 -1.274666 1.310300 8 1 0 1.358845 -2.128575 -0.218173 9 6 0 -1.440382 -0.000890 0.304843 10 1 0 -1.804057 -0.001542 1.317501 11 6 0 -1.071181 1.207441 -0.253489 12 6 0 -1.069227 -1.208532 -0.253869 13 1 0 -0.896316 1.274671 -1.309927 14 1 0 -1.359480 2.128422 0.218427 15 1 0 -0.893758 -1.275328 -1.310291 16 1 0 -1.356221 -2.130098 0.217988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615859 3.6642941 2.3302103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7211677541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615197196 A.U. after 7 cycles Convg = 0.9934D-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 0.000006850 0.000041042 -0.000071989 2 1 0.000031129 -0.000000247 0.000010651 3 6 0.010923213 -0.000074526 0.002613573 4 6 0.011007539 -0.000077420 0.002637300 5 1 0.000009987 -0.000000142 0.000007264 6 1 -0.000012841 -0.000002230 -0.000001615 7 1 -0.000005218 0.000024261 0.000066130 8 1 -0.000006431 0.000099402 -0.000053864 9 6 -0.000018922 0.000001696 0.000071884 10 1 -0.000022548 0.000023221 -0.000009183 11 6 -0.010909715 -0.000074248 -0.002600103 12 6 -0.011012757 -0.000038706 -0.002657473 13 1 -0.000026675 0.000004413 -0.000013977 14 1 0.000001471 -0.000008311 -0.000010151 15 1 0.000031341 0.000002402 -0.000052611 16 1 0.000003577 0.000079393 0.000064164 ------------------------------------------------------------------- Cartesian Forces: Max 0.011012757 RMS 0.003254678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002310455 RMS 0.000458813 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 --- -0.02326 0.00453 0.01791 0.01863 0.02071 Eigenvalues --- 0.02535 0.03355 0.03812 0.03855 0.03919 Eigenvalues --- 0.04143 0.04219 0.04425 0.04914 0.04926 Eigenvalues --- 0.05011 0.05097 0.05631 0.05876 0.06217 Eigenvalues --- 0.06547 0.06582 0.06712 0.09484 0.09884 Eigenvalues --- 0.10292 0.10374 0.12328 0.25376 0.25541 Eigenvalues --- 0.25727 0.26712 0.27797 0.28263 0.28829 Eigenvalues --- 0.28830 0.32189 0.32757 0.33117 0.33525 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R13 1 0.31175 -0.31174 0.23757 -0.23753 -0.23673 R19 R24 R21 R18 R12 1 0.23670 0.16367 -0.16353 0.16086 -0.16077 RFO step: Lambda0=1.763097618D-09 Lambda=-4.99890492D-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)= 0.00853428 RMS(Int)= 0.00010926 Iteration 2 RMS(Cart)= 0.00007571 RMS(Int)= 0.00007486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 -0.00130 -0.00130 2.03202 R2 2.61033 0.00060 0.00000 0.00286 0.00273 2.61307 R3 2.61024 0.00060 0.00000 0.00293 0.00281 2.61305 R4 5.26647 -0.00135 0.00000 -0.07033 -0.07028 5.19619 R5 5.26574 -0.00134 0.00000 -0.07026 -0.07021 5.19553 R6 5.37606 -0.00057 0.00000 -0.03454 -0.03454 5.34152 R7 5.37433 -0.00056 0.00000 -0.03433 -0.03432 5.34001 R8 2.02749 0.00039 0.00000 0.00084 0.00085 2.02834 R9 2.03005 0.00059 0.00000 0.00069 0.00064 2.03069 R10 5.26614 -0.00137 0.00000 -0.07073 -0.07069 5.19546 R11 4.15739 -0.00233 0.00000 -0.10191 -0.10191 4.05548 R12 4.74824 -0.00111 0.00000 -0.05870 -0.05870 4.68954 R13 4.90875 -0.00137 0.00000 -0.07372 -0.07368 4.83507 R14 2.02752 0.00038 0.00000 0.00083 0.00084 2.02836 R15 2.03006 0.00058 0.00000 0.00068 0.00064 2.03070 R16 5.26616 -0.00137 0.00000 -0.07078 -0.07074 5.19542 R17 4.15738 -0.00232 0.00000 -0.10197 -0.10197 4.05541 R18 4.74770 -0.00111 0.00000 -0.05859 -0.05859 4.68911 R19 4.90783 -0.00135 0.00000 -0.07364 -0.07361 4.83422 R20 5.37542 -0.00056 0.00000 -0.03531 -0.03530 5.34011 R21 4.74782 -0.00114 0.00000 -0.05973 -0.05975 4.68807 R22 4.90840 -0.00137 0.00000 -0.07376 -0.07373 4.83467 R23 5.37555 -0.00057 0.00000 -0.03535 -0.03534 5.34021 R24 4.74839 -0.00114 0.00000 -0.05977 -0.05979 4.68861 R25 4.90785 -0.00137 0.00000 -0.07376 -0.07373 4.83412 R26 2.03331 0.00000 0.00000 -0.00117 -0.00117 2.03214 R27 2.61032 0.00063 0.00000 0.00286 0.00274 2.61307 R28 2.61026 0.00062 0.00000 0.00293 0.00282 2.61307 R29 2.02750 0.00039 0.00000 0.00086 0.00088 2.02838 R30 2.03005 0.00058 0.00000 0.00064 0.00059 2.03064 R31 2.02748 0.00039 0.00000 0.00087 0.00089 2.02837 R32 2.03003 0.00058 0.00000 0.00065 0.00060 2.03063 A1 2.06132 0.00003 0.00000 -0.00001 -0.00002 2.06130 A2 2.06127 0.00003 0.00000 -0.00001 -0.00003 2.06124 A3 1.89859 0.00005 0.00000 0.00123 0.00122 1.89981 A4 1.89832 0.00006 0.00000 0.00123 0.00122 1.89955 A5 1.51590 -0.00008 0.00000 -0.00234 -0.00232 1.51358 A6 1.51554 -0.00008 0.00000 -0.00233 -0.00231 1.51323 A7 2.12883 -0.00015 0.00000 -0.00485 -0.00500 2.12383 A8 1.70142 0.00000 0.00000 -0.00322 -0.00319 1.69823 A9 1.89109 0.00001 0.00000 -0.00372 -0.00377 1.88732 A10 1.70142 0.00000 0.00000 -0.00325 -0.00322 1.69820 A11 1.89113 0.00001 0.00000 -0.00374 -0.00379 1.88734 A12 0.89666 0.00044 0.00000 0.01262 0.01271 0.90938 A13 1.00160 0.00042 0.00000 0.01188 0.01191 1.01351 A14 1.00144 0.00042 0.00000 0.01190 0.01193 1.01337 A15 0.92955 0.00033 0.00000 0.00920 0.00917 0.93872 A16 2.09035 -0.00002 0.00000 -0.00147 -0.00173 2.08862 A17 2.09505 -0.00020 0.00000 -0.00800 -0.00814 2.08690 A18 1.44017 0.00001 0.00000 0.00322 0.00319 1.44336 A19 2.15940 0.00038 0.00000 0.01425 0.01432 2.17372 A20 2.00714 -0.00015 0.00000 -0.00717 -0.00753 1.99961 A21 2.07514 0.00062 0.00000 0.02294 0.02294 2.09808 A22 1.40854 0.00024 0.00000 0.01126 0.01121 1.41975 A23 2.24080 0.00052 0.00000 0.01842 0.01850 2.25931 A24 1.48379 0.00010 0.00000 0.00513 0.00513 1.48892 A25 1.51102 0.00015 0.00000 0.00913 0.00911 1.52013 A26 0.82050 0.00040 0.00000 0.01170 0.01177 0.83226 A27 0.81160 0.00041 0.00000 0.01086 0.01094 0.82254 A28 0.72373 0.00035 0.00000 0.00925 0.00928 0.73300 A29 2.09053 -0.00003 0.00000 -0.00150 -0.00175 2.08878 A30 2.09510 -0.00020 0.00000 -0.00801 -0.00815 2.08695 A31 1.44018 0.00001 0.00000 0.00323 0.00320 1.44337 A32 2.15920 0.00038 0.00000 0.01428 0.01435 2.17355 A33 2.00705 -0.00015 0.00000 -0.00716 -0.00752 1.99953 A34 2.07554 0.00061 0.00000 0.02294 0.02294 2.09848 A35 1.40887 0.00024 0.00000 0.01128 0.01124 1.42011 A36 2.24047 0.00052 0.00000 0.01847 0.01855 2.25903 A37 1.48359 0.00011 0.00000 0.00516 0.00516 1.48875 A38 1.51054 0.00015 0.00000 0.00915 0.00913 1.51967 A39 0.82058 0.00039 0.00000 0.01171 0.01177 0.83235 A40 0.81162 0.00041 0.00000 0.01088 0.01097 0.82259 A41 0.72388 0.00035 0.00000 0.00924 0.00926 0.73314 A42 0.89668 0.00043 0.00000 0.01270 0.01279 0.90947 A43 1.00160 0.00043 0.00000 0.01234 0.01238 1.01398 A44 1.89865 0.00005 0.00000 0.00109 0.00109 1.89974 A45 1.70127 0.00000 0.00000 -0.00304 -0.00301 1.69826 A46 1.00154 0.00043 0.00000 0.01235 0.01239 1.01393 A47 1.89818 0.00005 0.00000 0.00113 0.00112 1.89931 A48 1.70153 0.00000 0.00000 -0.00305 -0.00302 1.69851 A49 0.92966 0.00036 0.00000 0.01006 0.01005 0.93971 A50 1.51592 -0.00009 0.00000 -0.00254 -0.00251 1.51341 A51 1.89108 0.00003 0.00000 -0.00313 -0.00317 1.88791 A52 1.51546 -0.00008 0.00000 -0.00250 -0.00248 1.51298 A53 1.89120 0.00003 0.00000 -0.00314 -0.00317 1.88802 A54 2.06153 0.00002 0.00000 -0.00001 -0.00003 2.06149 A55 2.06113 0.00002 0.00000 0.00006 0.00003 2.06117 A56 2.12875 -0.00013 0.00000 -0.00483 -0.00497 2.12377 A57 0.82052 0.00041 0.00000 0.01193 0.01200 0.83253 A58 0.81157 0.00040 0.00000 0.01085 0.01093 0.82250 A59 1.44005 0.00000 0.00000 0.00307 0.00304 1.44310 A60 2.24096 0.00052 0.00000 0.01840 0.01848 2.25944 A61 0.72380 0.00035 0.00000 0.00915 0.00918 0.73298 A62 2.07542 0.00063 0.00000 0.02363 0.02365 2.09907 A63 1.48396 0.00009 0.00000 0.00479 0.00477 1.48873 A64 2.15929 0.00037 0.00000 0.01407 0.01414 2.17343 A65 1.40874 0.00027 0.00000 0.01210 0.01208 1.42082 A66 1.51118 0.00016 0.00000 0.00916 0.00914 1.52033 A67 2.09020 -0.00008 0.00000 -0.00230 -0.00260 2.08760 A68 2.09514 -0.00019 0.00000 -0.00809 -0.00823 2.08691 A69 2.00707 -0.00011 0.00000 -0.00642 -0.00678 2.00029 A70 0.82060 0.00040 0.00000 0.01194 0.01201 0.83261 A71 0.81168 0.00040 0.00000 0.01086 0.01094 0.82262 A72 1.44033 -0.00001 0.00000 0.00304 0.00301 1.44333 A73 2.24054 0.00052 0.00000 0.01847 0.01855 2.25909 A74 0.72380 0.00034 0.00000 0.00916 0.00918 0.73298 A75 2.07509 0.00063 0.00000 0.02372 0.02374 2.09883 A76 1.48359 0.00010 0.00000 0.00486 0.00485 1.48844 A77 2.15941 0.00037 0.00000 0.01405 0.01412 2.17353 A78 1.40855 0.00027 0.00000 0.01218 0.01216 1.42071 A79 1.51054 0.00016 0.00000 0.00921 0.00920 1.51973 A80 2.09047 -0.00009 0.00000 -0.00235 -0.00264 2.08784 A81 2.09502 -0.00018 0.00000 -0.00805 -0.00818 2.08684 A82 2.00726 -0.00011 0.00000 -0.00646 -0.00682 2.00044 D1 -2.92583 0.00045 0.00000 0.01995 0.01992 -2.90591 D2 -0.25080 -0.00049 0.00000 -0.02218 -0.02213 -0.27293 D3 2.02433 0.00007 0.00000 -0.00057 -0.00057 2.02377 D4 1.62784 -0.00013 0.00000 -0.00430 -0.00433 1.62352 D5 0.48909 0.00082 0.00000 0.04039 0.04035 0.52943 D6 -3.11907 -0.00011 0.00000 -0.00174 -0.00171 -3.12078 D7 -0.84393 0.00045 0.00000 0.01987 0.01986 -0.82408 D8 -1.24043 0.00024 0.00000 0.01614 0.01610 -1.22433 D9 1.33318 0.00037 0.00000 0.02058 0.02055 1.35374 D10 -2.27497 -0.00056 0.00000 -0.02154 -0.02150 -2.29647 D11 0.00016 0.00000 0.00000 0.00007 0.00007 0.00023 D12 -0.39633 -0.00021 0.00000 -0.00366 -0.00369 -0.40002 D13 1.67513 0.00053 0.00000 0.02489 0.02486 1.70000 D14 -1.93302 -0.00041 0.00000 -0.01724 -0.01719 -1.95021 D15 0.34211 0.00015 0.00000 0.00437 0.00438 0.34649 D16 -0.05438 -0.00005 0.00000 0.00064 0.00062 -0.05376 D17 2.92580 -0.00045 0.00000 -0.01996 -0.01993 2.90587 D18 0.25041 0.00049 0.00000 0.02225 0.02220 0.27262 D19 -2.02435 -0.00007 0.00000 0.00058 0.00057 -2.02377 D20 -1.62742 0.00013 0.00000 0.00433 0.00436 -1.62305 D21 -0.48911 -0.00082 0.00000 -0.04040 -0.04036 -0.52947 D22 3.11869 0.00012 0.00000 0.00181 0.00178 3.12047 D23 0.84393 -0.00045 0.00000 -0.01986 -0.01985 0.82408 D24 1.24086 -0.00024 0.00000 -0.01611 -0.01606 1.22480 D25 -1.33292 -0.00037 0.00000 -0.02062 -0.02059 -1.35351 D26 2.27488 0.00057 0.00000 0.02159 0.02155 2.29643 D27 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00004 D28 0.39705 0.00021 0.00000 0.00367 0.00371 0.40076 D29 -1.67474 -0.00053 0.00000 -0.02492 -0.02490 -1.69964 D30 1.93306 0.00041 0.00000 0.01728 0.01724 1.95030 D31 -0.34170 -0.00015 0.00000 -0.00439 -0.00439 -0.34609 D32 0.05523 0.00005 0.00000 -0.00063 -0.00061 0.05463 D33 -2.46657 0.00005 0.00000 0.00281 0.00282 -2.46376 D34 -1.45154 0.00013 0.00000 0.00432 0.00434 -1.44720 D35 2.14871 0.00005 0.00000 -0.00097 -0.00098 2.14772 D36 -1.99313 -0.00002 0.00000 -0.00257 -0.00260 -1.99573 D37 1.66765 -0.00001 0.00000 0.00395 0.00397 1.67162 D38 2.68269 0.00008 0.00000 0.00546 0.00549 2.68818 D39 -0.00025 -0.00001 0.00000 0.00017 0.00017 -0.00008 D40 2.14109 -0.00008 0.00000 -0.00142 -0.00145 2.13965 D41 2.08185 -0.00008 0.00000 -0.00055 -0.00057 2.08128 D42 3.09688 0.00001 0.00000 0.00097 0.00095 3.09783 D43 0.41395 -0.00008 0.00000 -0.00432 -0.00437 0.40957 D44 2.55529 -0.00015 0.00000 -0.00592 -0.00599 2.54930 D45 2.53673 -0.00004 0.00000 0.00031 0.00028 2.53702 D46 -2.73142 0.00005 0.00000 0.00182 0.00180 -2.72962 D47 0.86883 -0.00004 0.00000 -0.00347 -0.00352 0.86531 D48 3.01017 -0.00011 0.00000 -0.00506 -0.00514 3.00504 D49 2.46652 -0.00004 0.00000 -0.00280 -0.00282 2.46371 D50 1.45159 -0.00013 0.00000 -0.00432 -0.00434 1.44726 D51 -2.14924 -0.00005 0.00000 0.00099 0.00100 -2.14824 D52 1.99267 0.00002 0.00000 0.00253 0.00256 1.99524 D53 -1.66775 0.00001 0.00000 -0.00393 -0.00395 -1.67169 D54 -2.68268 -0.00008 0.00000 -0.00544 -0.00547 -2.68814 D55 -0.00033 0.00001 0.00000 -0.00013 -0.00013 -0.00046 D56 -2.14160 0.00007 0.00000 0.00141 0.00143 -2.14016 D57 -2.08136 0.00008 0.00000 0.00054 0.00056 -2.08080 D58 -3.09629 -0.00001 0.00000 -0.00098 -0.00096 -3.09725 D59 -0.41394 0.00008 0.00000 0.00433 0.00438 -0.40956 D60 -2.55521 0.00014 0.00000 0.00587 0.00594 -2.54927 D61 -2.53620 0.00004 0.00000 -0.00032 -0.00029 -2.53649 D62 2.73205 -0.00005 0.00000 -0.00183 -0.00181 2.73024 D63 -0.86879 0.00004 0.00000 0.00348 0.00353 -0.86525 D64 -3.01006 0.00010 0.00000 0.00502 0.00509 -3.00496 D65 0.41389 -0.00007 0.00000 -0.00449 -0.00454 0.40935 D66 0.86870 -0.00004 0.00000 -0.00380 -0.00384 0.86486 D67 2.14843 0.00006 0.00000 -0.00115 -0.00116 2.14726 D68 -0.00033 0.00001 0.00000 -0.00013 -0.00013 -0.00046 D69 2.55516 -0.00015 0.00000 -0.00584 -0.00590 2.54925 D70 3.00997 -0.00012 0.00000 -0.00514 -0.00521 3.00476 D71 -1.99350 -0.00002 0.00000 -0.00249 -0.00252 -1.99602 D72 2.14094 -0.00007 0.00000 -0.00147 -0.00149 2.13945 D73 2.08185 -0.00009 0.00000 -0.00088 -0.00091 2.08094 D74 2.53666 -0.00006 0.00000 -0.00018 -0.00021 2.53645 D75 -2.46680 0.00004 0.00000 0.00246 0.00247 -2.46433 D76 1.66763 -0.00001 0.00000 0.00348 0.00351 1.67114 D77 3.09678 0.00001 0.00000 0.00090 0.00088 3.09765 D78 -2.73160 0.00004 0.00000 0.00160 0.00157 -2.73002 D79 -1.45187 0.00013 0.00000 0.00424 0.00425 -1.44762 D80 2.68256 0.00009 0.00000 0.00526 0.00529 2.68785 D81 -2.01833 -0.00006 0.00000 0.00026 0.00019 -2.01813 D82 -0.41391 0.00007 0.00000 0.00451 0.00455 -0.40935 D83 -0.86875 0.00004 0.00000 0.00381 0.00386 -0.86488 D84 -2.14940 -0.00004 0.00000 0.00126 0.00127 -2.14813 D85 -0.00025 -0.00001 0.00000 0.00017 0.00017 -0.00008 D86 -2.55514 0.00015 0.00000 0.00584 0.00591 -2.54923 D87 -3.00997 0.00011 0.00000 0.00515 0.00522 -3.00476 D88 1.99256 0.00003 0.00000 0.00259 0.00262 1.99518 D89 -2.14148 0.00007 0.00000 0.00151 0.00153 -2.13995 D90 -2.08111 0.00009 0.00000 0.00085 0.00087 -2.08024 D91 -2.53595 0.00005 0.00000 0.00016 0.00018 -2.53577 D92 2.46658 -0.00003 0.00000 -0.00240 -0.00241 2.46417 D93 -1.66745 0.00001 0.00000 -0.00348 -0.00351 -1.67096 D94 -3.09621 -0.00001 0.00000 -0.00089 -0.00086 -3.09708 D95 2.73213 -0.00004 0.00000 -0.00158 -0.00156 2.73057 D96 1.45148 -0.00012 0.00000 -0.00414 -0.00415 1.44733 D97 -2.68256 -0.00008 0.00000 -0.00522 -0.00525 -2.68781 D98 2.01867 0.00007 0.00000 -0.00025 -0.00019 2.01848 D99 -0.94716 0.00033 0.00000 0.01104 0.01122 -0.93594 D100 0.94664 -0.00033 0.00000 -0.01103 -0.01121 0.93543 D101 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00004 D102 -0.39628 -0.00019 0.00000 -0.00384 -0.00387 -0.40015 D103 1.33331 0.00037 0.00000 0.02080 0.02076 1.35408 D104 -2.27516 -0.00056 0.00000 -0.02154 -0.02150 -2.29665 D105 0.34202 0.00015 0.00000 0.00407 0.00407 0.34609 D106 -0.05439 -0.00004 0.00000 0.00032 0.00029 -0.05410 D107 1.67521 0.00052 0.00000 0.02495 0.02492 1.70013 D108 -1.93326 -0.00041 0.00000 -0.01738 -0.01734 -1.95060 D109 2.02428 0.00008 0.00000 -0.00074 -0.00073 2.02355 D110 1.62788 -0.00012 0.00000 -0.00449 -0.00451 1.62337 D111 -2.92571 0.00045 0.00000 0.02015 0.02012 -2.90559 D112 -0.25100 -0.00048 0.00000 -0.02219 -0.02214 -0.27314 D113 -0.84391 0.00045 0.00000 0.01938 0.01938 -0.82453 D114 -1.24031 0.00025 0.00000 0.01563 0.01559 -1.22472 D115 0.48928 0.00082 0.00000 0.04027 0.04022 0.52950 D116 -3.11919 -0.00011 0.00000 -0.00207 -0.00204 -3.12123 D117 0.00016 0.00000 0.00000 0.00007 0.00007 0.00023 D118 0.39714 0.00019 0.00000 0.00382 0.00384 0.40099 D119 -1.33249 -0.00038 0.00000 -0.02090 -0.02086 -1.35335 D120 2.27507 0.00056 0.00000 0.02160 0.02156 2.29663 D121 -0.34163 -0.00015 0.00000 -0.00409 -0.00409 -0.34572 D122 0.05535 0.00004 0.00000 -0.00034 -0.00032 0.05503 D123 -1.67429 -0.00052 0.00000 -0.02505 -0.02502 -1.69931 D124 1.93328 0.00041 0.00000 0.01744 0.01740 1.95068 D125 -2.02423 -0.00008 0.00000 0.00073 0.00073 -2.02350 D126 -1.62725 0.00011 0.00000 0.00448 0.00450 -1.62275 D127 2.92630 -0.00045 0.00000 -0.02023 -0.02020 2.90610 D128 0.25068 0.00049 0.00000 0.02226 0.02222 0.27290 D129 0.84403 -0.00045 0.00000 -0.01939 -0.01939 0.82464 D130 1.24100 -0.00026 0.00000 -0.01565 -0.01561 1.22540 D131 -0.48863 -0.00082 0.00000 -0.04036 -0.04031 -0.52894 D132 3.11893 0.00011 0.00000 0.00214 0.00211 3.12104 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050861 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.044055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426147 0.000796 0.304407 2 1 0 -1.790578 0.000864 1.316067 3 6 0 -1.042770 1.208190 -0.249928 4 6 0 -1.044266 -1.206928 -0.250226 5 1 0 -0.884138 1.280024 -1.309056 6 1 0 -1.342914 2.126682 0.220217 7 1 0 -0.885710 -1.278868 -1.309373 8 1 0 -1.345288 -2.125196 0.219815 9 6 0 1.425798 -0.000912 -0.304604 10 1 0 1.789984 -0.001512 -1.316418 11 6 0 1.044277 1.206993 0.249902 12 6 0 1.042578 -1.208100 0.250299 13 1 0 0.886584 1.278015 1.309251 14 1 0 1.345727 2.125074 -0.220159 15 1 0 0.884226 -1.278668 1.309573 16 1 0 1.342625 -2.126710 -0.219609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075298 0.000000 3 C 1.382775 2.114046 0.000000 4 C 1.382768 2.114005 2.415118 0.000000 5 H 2.129193 3.057639 1.073349 2.707709 0.000000 6 H 2.129180 2.433185 1.074593 3.379861 1.807203 7 H 2.129295 3.057685 2.707868 1.073363 2.558892 8 H 2.129210 2.433143 3.379887 1.074602 3.761067 9 C 2.916245 3.601618 2.749317 2.749299 2.825867 10 H 3.601469 4.444144 3.259644 3.259259 2.965353 11 C 2.749705 3.260040 2.146065 3.230968 2.480820 12 C 2.749356 3.259483 3.230690 2.146030 3.512063 13 H 2.826610 2.966203 2.481596 3.512135 3.160854 14 H 3.531432 4.087624 2.558609 4.100635 2.621470 15 H 2.825811 2.965101 3.511384 2.481371 4.065862 16 H 3.530860 4.086788 4.100315 2.558161 4.213218 6 7 8 9 10 6 H 0.000000 7 H 3.761176 0.000000 8 H 4.251878 1.807179 0.000000 9 C 3.530986 2.825915 3.530795 0.000000 10 H 4.087238 2.964966 4.086560 1.075360 0.000000 11 C 2.558396 3.512220 4.100538 1.382776 2.114219 12 C 4.100274 2.481104 2.558105 1.382779 2.114018 13 H 2.622383 4.066432 4.213071 2.128600 3.057362 14 H 2.724467 4.213373 5.049746 2.129169 2.433417 15 H 4.212274 3.160941 2.622006 2.128739 3.057344 16 H 5.049446 2.621430 2.723596 2.129121 2.433020 11 12 13 14 15 11 C 0.000000 12 C 2.415094 0.000000 13 H 1.073375 2.706748 0.000000 14 H 1.074571 3.379835 1.807600 0.000000 15 H 2.706849 1.073367 2.556684 3.760123 0.000000 16 H 3.379797 1.074563 3.759992 4.251786 1.807679 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 1.427243 0.000856 -0.298964 2 1 0 1.795540 0.000940 -1.309223 3 6 0 1.041698 1.208235 0.253900 4 6 0 1.043294 -1.206883 0.254205 5 1 0 0.879014 1.280062 1.312414 6 1 0 1.343600 2.126739 -0.215094 7 1 0 0.880691 -1.278829 1.312738 8 1 0 1.346150 -2.125138 -0.214680 9 6 0 -1.427010 -0.000970 0.299137 10 1 0 -1.795063 -0.001585 1.309550 11 6 0 -1.043422 1.206951 -0.253907 12 6 0 -1.041621 -1.208142 -0.254297 13 1 0 -0.881682 1.277979 -1.312646 14 1 0 -1.346705 2.125020 0.214997 15 1 0 -0.879216 -1.278704 -1.312957 16 1 0 -1.343424 -2.126765 0.214461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684182 3.7773055 2.3751168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.9807074422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.617175455 A.U. after 11 cycles Convg = 0.7357D-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 -0.000715031 -0.000005175 -0.000553120 2 1 -0.000124476 0.000002606 0.000459919 3 6 0.007856702 0.000475534 0.002209564 4 6 0.007854016 -0.000486745 0.002233820 5 1 0.000403808 -0.000290432 0.000097696 6 1 0.000380994 0.000292345 0.000147443 7 1 0.000415664 0.000306239 0.000110282 8 1 0.000364548 -0.000282792 0.000145086 9 6 0.000774453 -0.000037792 0.000421369 10 1 0.000105285 0.000020429 -0.000427089 11 6 -0.007815170 0.000322420 -0.002164983 12 6 -0.007831713 -0.000313784 -0.002215860 13 1 -0.000457496 -0.000179810 -0.000123535 14 1 -0.000403150 0.000315940 -0.000120072 15 1 -0.000428650 0.000184243 -0.000120986 16 1 -0.000379782 -0.000323223 -0.000099531 ------------------------------------------------------------------- Cartesian Forces: Max 0.007856702 RMS 0.002371815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001750756 RMS 0.000360463 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02321 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03786 0.03820 0.03953 Eigenvalues --- 0.04164 0.04201 0.04438 0.04931 0.04939 Eigenvalues --- 0.04966 0.05135 0.05664 0.05906 0.06190 Eigenvalues --- 0.06619 0.06643 0.06732 0.09517 0.09958 Eigenvalues --- 0.10323 0.10425 0.12445 0.25153 0.25344 Eigenvalues --- 0.25469 0.26570 0.27522 0.28015 0.28535 Eigenvalues --- 0.28640 0.32049 0.32613 0.32931 0.33391 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 0.31226 -0.31220 0.23732 -0.23724 0.23643 R13 R24 R21 R18 R12 1 -0.23641 0.16375 -0.16358 0.16092 -0.16079 RFO step: Lambda0=2.376103741D-10 Lambda=-3.02461325D-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)= 0.00857186 RMS(Int)= 0.00010105 Iteration 2 RMS(Cart)= 0.00007249 RMS(Int)= 0.00006723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 0.00047 0.00000 0.00071 0.00071 2.03273 R2 2.61307 0.00077 0.00000 0.00466 0.00454 2.61761 R3 2.61305 0.00076 0.00000 0.00468 0.00456 2.61761 R4 5.19619 -0.00073 0.00000 -0.06488 -0.06485 5.13134 R5 5.19553 -0.00072 0.00000 -0.06474 -0.06471 5.13082 R6 5.34152 -0.00043 0.00000 -0.03787 -0.03782 5.30370 R7 5.34001 -0.00042 0.00000 -0.03757 -0.03752 5.30249 R8 2.02834 0.00031 0.00000 0.00135 0.00130 2.02964 R9 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R10 5.19546 -0.00072 0.00000 -0.06512 -0.06510 5.13036 R11 4.05548 -0.00175 0.00000 -0.10054 -0.10058 3.95490 R12 4.68954 -0.00100 0.00000 -0.06455 -0.06453 4.62501 R13 4.83507 -0.00110 0.00000 -0.07481 -0.07478 4.76029 R14 2.02836 0.00031 0.00000 0.00135 0.00130 2.02966 R15 2.03070 0.00061 0.00000 0.00132 0.00125 2.03195 R16 5.19542 -0.00073 0.00000 -0.06518 -0.06516 5.13026 R17 4.05541 -0.00175 0.00000 -0.10053 -0.10057 3.95484 R18 4.68911 -0.00100 0.00000 -0.06439 -0.06436 4.62475 R19 4.83422 -0.00109 0.00000 -0.07460 -0.07457 4.75965 R20 5.34011 -0.00044 0.00000 -0.03884 -0.03879 5.30132 R21 4.68807 -0.00100 0.00000 -0.06525 -0.06523 4.62284 R22 4.83467 -0.00109 0.00000 -0.07456 -0.07453 4.76013 R23 5.34021 -0.00045 0.00000 -0.03897 -0.03892 5.30129 R24 4.68861 -0.00101 0.00000 -0.06532 -0.06530 4.62331 R25 4.83412 -0.00109 0.00000 -0.07446 -0.07444 4.75968 R26 2.03214 0.00044 0.00000 0.00067 0.00067 2.03281 R27 2.61307 0.00077 0.00000 0.00467 0.00456 2.61763 R28 2.61307 0.00076 0.00000 0.00467 0.00456 2.61763 R29 2.02838 0.00033 0.00000 0.00134 0.00130 2.02968 R30 2.03064 0.00063 0.00000 0.00133 0.00125 2.03190 R31 2.02837 0.00032 0.00000 0.00134 0.00131 2.02967 R32 2.03063 0.00062 0.00000 0.00133 0.00126 2.03189 A1 2.06130 0.00000 0.00000 -0.00063 -0.00065 2.06065 A2 2.06124 0.00000 0.00000 -0.00064 -0.00066 2.06058 A3 1.89981 0.00006 0.00000 0.00169 0.00168 1.90149 A4 1.89955 0.00006 0.00000 0.00170 0.00170 1.90125 A5 1.51358 -0.00004 0.00000 -0.00195 -0.00193 1.51164 A6 1.51323 -0.00004 0.00000 -0.00192 -0.00190 1.51133 A7 2.12383 -0.00009 0.00000 -0.00460 -0.00481 2.11902 A8 1.69823 0.00000 0.00000 -0.00405 -0.00403 1.69420 A9 1.88732 -0.00003 0.00000 -0.00512 -0.00517 1.88216 A10 1.69820 0.00000 0.00000 -0.00407 -0.00405 1.69415 A11 1.88734 -0.00002 0.00000 -0.00513 -0.00517 1.88217 A12 0.90938 0.00040 0.00000 0.01264 0.01272 0.92210 A13 1.01351 0.00036 0.00000 0.01169 0.01172 1.02523 A14 1.01337 0.00036 0.00000 0.01173 0.01176 1.02513 A15 0.93872 0.00027 0.00000 0.00870 0.00868 0.94740 A16 2.08862 -0.00019 0.00000 -0.00493 -0.00512 2.08350 A17 2.08690 -0.00006 0.00000 -0.00558 -0.00574 2.08116 A18 1.44336 0.00000 0.00000 0.00405 0.00402 1.44738 A19 2.17372 0.00039 0.00000 0.01625 0.01635 2.19007 A20 1.99961 0.00002 0.00000 -0.00580 -0.00609 1.99352 A21 2.09808 0.00042 0.00000 0.02016 0.02022 2.11830 A22 1.41975 0.00014 0.00000 0.00899 0.00894 1.42870 A23 2.25931 0.00032 0.00000 0.01681 0.01688 2.27618 A24 1.48892 0.00002 0.00000 0.00476 0.00474 1.49366 A25 1.52013 -0.00005 0.00000 0.00598 0.00594 1.52607 A26 0.83226 0.00032 0.00000 0.01155 0.01162 0.84388 A27 0.82254 0.00040 0.00000 0.01177 0.01187 0.83441 A28 0.73300 0.00035 0.00000 0.01040 0.01046 0.74347 A29 2.08878 -0.00020 0.00000 -0.00499 -0.00518 2.08360 A30 2.08695 -0.00006 0.00000 -0.00558 -0.00574 2.08121 A31 1.44337 0.00000 0.00000 0.00407 0.00404 1.44742 A32 2.17355 0.00039 0.00000 0.01629 0.01638 2.18993 A33 1.99953 0.00003 0.00000 -0.00577 -0.00605 1.99348 A34 2.09848 0.00042 0.00000 0.02011 0.02017 2.11865 A35 1.42011 0.00014 0.00000 0.00899 0.00895 1.42905 A36 2.25903 0.00032 0.00000 0.01687 0.01694 2.27596 A37 1.48875 0.00003 0.00000 0.00483 0.00480 1.49356 A38 1.51967 -0.00005 0.00000 0.00603 0.00599 1.52565 A39 0.83235 0.00031 0.00000 0.01152 0.01160 0.84395 A40 0.82259 0.00040 0.00000 0.01178 0.01188 0.83447 A41 0.73314 0.00035 0.00000 0.01036 0.01043 0.74357 A42 0.90947 0.00040 0.00000 0.01275 0.01283 0.92229 A43 1.01398 0.00035 0.00000 0.01198 0.01202 1.02600 A44 1.89974 0.00005 0.00000 0.00151 0.00151 1.90125 A45 1.69826 0.00000 0.00000 -0.00390 -0.00387 1.69439 A46 1.01393 0.00035 0.00000 0.01200 0.01203 1.02596 A47 1.89931 0.00006 0.00000 0.00159 0.00159 1.90089 A48 1.69851 -0.00001 0.00000 -0.00395 -0.00392 1.69459 A49 0.93971 0.00026 0.00000 0.00911 0.00911 0.94882 A50 1.51341 -0.00004 0.00000 -0.00219 -0.00218 1.51123 A51 1.88791 -0.00003 0.00000 -0.00473 -0.00476 1.88316 A52 1.51298 -0.00004 0.00000 -0.00212 -0.00211 1.51088 A53 1.88802 -0.00004 0.00000 -0.00477 -0.00480 1.88322 A54 2.06149 -0.00001 0.00000 -0.00057 -0.00059 2.06090 A55 2.06117 0.00000 0.00000 -0.00047 -0.00050 2.06067 A56 2.12377 -0.00009 0.00000 -0.00476 -0.00495 2.11883 A57 0.83253 0.00031 0.00000 0.01159 0.01167 0.84420 A58 0.82250 0.00040 0.00000 0.01174 0.01183 0.83433 A59 1.44310 0.00000 0.00000 0.00396 0.00393 1.44703 A60 2.25944 0.00031 0.00000 0.01661 0.01668 2.27612 A61 0.73298 0.00035 0.00000 0.01042 0.01049 0.74346 A62 2.09907 0.00041 0.00000 0.02067 0.02074 2.11982 A63 1.48873 0.00003 0.00000 0.00452 0.00449 1.49322 A64 2.17343 0.00039 0.00000 0.01609 0.01618 2.18961 A65 1.42082 0.00013 0.00000 0.00944 0.00941 1.43022 A66 1.52033 -0.00005 0.00000 0.00586 0.00582 1.52615 A67 2.08760 -0.00018 0.00000 -0.00499 -0.00520 2.08240 A68 2.08691 -0.00005 0.00000 -0.00563 -0.00578 2.08113 A69 2.00029 0.00000 0.00000 -0.00577 -0.00604 1.99424 A70 0.83261 0.00031 0.00000 0.01156 0.01164 0.84425 A71 0.82262 0.00040 0.00000 0.01172 0.01181 0.83443 A72 1.44333 0.00000 0.00000 0.00391 0.00388 1.44721 A73 2.25909 0.00032 0.00000 0.01671 0.01678 2.27587 A74 0.73298 0.00035 0.00000 0.01043 0.01049 0.74347 A75 2.09883 0.00041 0.00000 0.02077 0.02084 2.11967 A76 1.48844 0.00004 0.00000 0.00465 0.00462 1.49306 A77 2.17353 0.00038 0.00000 0.01605 0.01614 2.18966 A78 1.42071 0.00013 0.00000 0.00953 0.00951 1.43022 A79 1.51973 -0.00005 0.00000 0.00596 0.00592 1.52565 A80 2.08784 -0.00018 0.00000 -0.00507 -0.00529 2.08255 A81 2.08684 -0.00005 0.00000 -0.00556 -0.00571 2.08112 A82 2.00044 0.00000 0.00000 -0.00582 -0.00609 1.99435 D1 -2.90591 0.00021 0.00000 0.01570 0.01566 -2.89025 D2 -0.27293 -0.00030 0.00000 -0.02163 -0.02160 -0.29453 D3 2.02377 0.00007 0.00000 -0.00076 -0.00075 2.02302 D4 1.62352 -0.00011 0.00000 -0.00444 -0.00445 1.61907 D5 0.52943 0.00058 0.00000 0.03863 0.03855 0.56799 D6 -3.12078 0.00008 0.00000 0.00130 0.00130 -3.11948 D7 -0.82408 0.00044 0.00000 0.02217 0.02215 -0.80193 D8 -1.22433 0.00027 0.00000 0.01848 0.01845 -1.20588 D9 1.35374 0.00014 0.00000 0.01657 0.01651 1.37025 D10 -2.29647 -0.00037 0.00000 -0.02076 -0.02075 -2.31722 D11 0.00023 0.00000 0.00000 0.00011 0.00011 0.00034 D12 -0.40002 -0.00017 0.00000 -0.00357 -0.00359 -0.40362 D13 1.70000 0.00027 0.00000 0.02117 0.02113 1.72113 D14 -1.95021 -0.00023 0.00000 -0.01616 -0.01613 -1.96634 D15 0.34649 0.00013 0.00000 0.00471 0.00472 0.35121 D16 -0.05376 -0.00004 0.00000 0.00103 0.00102 -0.05274 D17 2.90587 -0.00021 0.00000 -0.01569 -0.01564 2.89023 D18 0.27262 0.00030 0.00000 0.02172 0.02169 0.29431 D19 -2.02377 -0.00007 0.00000 0.00076 0.00075 -2.02302 D20 -1.62305 0.00011 0.00000 0.00445 0.00445 -1.61860 D21 -0.52947 -0.00058 0.00000 -0.03861 -0.03853 -0.56800 D22 3.12047 -0.00007 0.00000 -0.00120 -0.00120 3.11927 D23 0.82408 -0.00044 0.00000 -0.02216 -0.02214 0.80194 D24 1.22480 -0.00027 0.00000 -0.01847 -0.01844 1.20636 D25 -1.35351 -0.00014 0.00000 -0.01659 -0.01653 -1.37004 D26 2.29643 0.00037 0.00000 0.02082 0.02080 2.31723 D27 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D28 0.40076 0.00017 0.00000 0.00354 0.00356 0.40432 D29 -1.69964 -0.00027 0.00000 -0.02120 -0.02115 -1.72079 D30 1.95030 0.00024 0.00000 0.01621 0.01618 1.96648 D31 -0.34609 -0.00013 0.00000 -0.00475 -0.00476 -0.35085 D32 0.05463 0.00004 0.00000 -0.00107 -0.00106 0.05357 D33 -2.46376 -0.00001 0.00000 0.00141 0.00142 -2.46234 D34 -1.44720 0.00014 0.00000 0.00460 0.00464 -1.44257 D35 2.14772 0.00002 0.00000 -0.00181 -0.00183 2.14590 D36 -1.99573 0.00007 0.00000 0.00035 0.00034 -1.99539 D37 1.67162 -0.00003 0.00000 0.00349 0.00351 1.67514 D38 2.68818 0.00012 0.00000 0.00668 0.00674 2.69491 D39 -0.00008 0.00000 0.00000 0.00027 0.00027 0.00019 D40 2.13965 0.00005 0.00000 0.00243 0.00244 2.14209 D41 2.08128 -0.00013 0.00000 -0.00226 -0.00229 2.07899 D42 3.09783 0.00002 0.00000 0.00093 0.00093 3.09876 D43 0.40957 -0.00010 0.00000 -0.00548 -0.00554 0.40404 D44 2.54930 -0.00005 0.00000 -0.00332 -0.00336 2.54594 D45 2.53702 -0.00011 0.00000 -0.00117 -0.00119 2.53583 D46 -2.72962 0.00004 0.00000 0.00202 0.00203 -2.72758 D47 0.86531 -0.00008 0.00000 -0.00439 -0.00443 0.86088 D48 3.00504 -0.00003 0.00000 -0.00223 -0.00226 3.00278 D49 2.46371 0.00002 0.00000 -0.00139 -0.00140 2.46230 D50 1.44726 -0.00014 0.00000 -0.00461 -0.00465 1.44261 D51 -2.14824 -0.00002 0.00000 0.00185 0.00186 -2.14638 D52 1.99524 -0.00007 0.00000 -0.00040 -0.00039 1.99484 D53 -1.67169 0.00003 0.00000 -0.00345 -0.00347 -1.67516 D54 -2.68814 -0.00012 0.00000 -0.00666 -0.00672 -2.69486 D55 -0.00046 0.00000 0.00000 -0.00020 -0.00020 -0.00066 D56 -2.14016 -0.00005 0.00000 -0.00245 -0.00246 -2.14262 D57 -2.08080 0.00013 0.00000 0.00224 0.00227 -2.07854 D58 -3.09725 -0.00002 0.00000 -0.00098 -0.00098 -3.09823 D59 -0.40956 0.00010 0.00000 0.00548 0.00553 -0.40403 D60 -2.54927 0.00004 0.00000 0.00323 0.00328 -2.54599 D61 -2.53649 0.00011 0.00000 0.00114 0.00117 -2.53533 D62 2.73024 -0.00004 0.00000 -0.00207 -0.00208 2.72816 D63 -0.86525 0.00008 0.00000 0.00439 0.00443 -0.86082 D64 -3.00496 0.00003 0.00000 0.00214 0.00218 -3.00279 D65 0.40935 -0.00010 0.00000 -0.00575 -0.00581 0.40354 D66 0.86486 -0.00008 0.00000 -0.00467 -0.00472 0.86014 D67 2.14726 0.00002 0.00000 -0.00208 -0.00209 2.14517 D68 -0.00046 0.00000 0.00000 -0.00020 -0.00020 -0.00066 D69 2.54925 -0.00006 0.00000 -0.00336 -0.00341 2.54584 D70 3.00476 -0.00004 0.00000 -0.00228 -0.00232 3.00244 D71 -1.99602 0.00006 0.00000 0.00031 0.00031 -1.99571 D72 2.13945 0.00004 0.00000 0.00219 0.00220 2.14164 D73 2.08094 -0.00013 0.00000 -0.00238 -0.00241 2.07853 D74 2.53645 -0.00010 0.00000 -0.00130 -0.00132 2.53513 D75 -2.46433 0.00000 0.00000 0.00130 0.00130 -2.46302 D76 1.67114 -0.00002 0.00000 0.00317 0.00319 1.67433 D77 3.09765 0.00001 0.00000 0.00078 0.00078 3.09844 D78 -2.73002 0.00004 0.00000 0.00186 0.00187 -2.72816 D79 -1.44762 0.00014 0.00000 0.00446 0.00450 -1.44312 D80 2.68785 0.00012 0.00000 0.00633 0.00639 2.69423 D81 -2.01813 -0.00013 0.00000 -0.00176 -0.00181 -2.01994 D82 -0.40935 0.00010 0.00000 0.00576 0.00581 -0.40354 D83 -0.86488 0.00008 0.00000 0.00469 0.00474 -0.86014 D84 -2.14813 -0.00001 0.00000 0.00225 0.00226 -2.14587 D85 -0.00008 0.00000 0.00000 0.00027 0.00027 0.00019 D86 -2.54923 0.00006 0.00000 0.00333 0.00338 -2.54585 D87 -3.00476 0.00004 0.00000 0.00227 0.00231 -3.00245 D88 1.99518 -0.00005 0.00000 -0.00018 -0.00017 1.99501 D89 -2.13995 -0.00004 0.00000 -0.00215 -0.00217 -2.14212 D90 -2.08024 0.00012 0.00000 0.00230 0.00234 -2.07790 D91 -2.53577 0.00010 0.00000 0.00124 0.00127 -2.53450 D92 2.46417 0.00001 0.00000 -0.00120 -0.00121 2.46296 D93 -1.67096 0.00003 0.00000 -0.00318 -0.00321 -1.67417 D94 -3.09708 -0.00002 0.00000 -0.00081 -0.00081 -3.09789 D95 2.73057 -0.00004 0.00000 -0.00187 -0.00188 2.72870 D96 1.44733 -0.00013 0.00000 -0.00432 -0.00435 1.44297 D97 -2.68781 -0.00012 0.00000 -0.00629 -0.00635 -2.69416 D98 2.01848 0.00014 0.00000 0.00178 0.00183 2.02031 D99 -0.93594 0.00036 0.00000 0.01222 0.01238 -0.92356 D100 0.93543 -0.00036 0.00000 -0.01218 -0.01233 0.92310 D101 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D102 -0.40015 -0.00017 0.00000 -0.00386 -0.00388 -0.40403 D103 1.35408 0.00014 0.00000 0.01673 0.01667 1.37075 D104 -2.29665 -0.00036 0.00000 -0.02069 -0.02068 -2.31733 D105 0.34609 0.00013 0.00000 0.00444 0.00445 0.35054 D106 -0.05410 -0.00004 0.00000 0.00072 0.00071 -0.05338 D107 1.70013 0.00027 0.00000 0.02131 0.02126 1.72139 D108 -1.95060 -0.00023 0.00000 -0.01611 -0.01609 -1.96669 D109 2.02355 0.00006 0.00000 -0.00105 -0.00104 2.02252 D110 1.62337 -0.00011 0.00000 -0.00477 -0.00478 1.61859 D111 -2.90559 0.00020 0.00000 0.01582 0.01577 -2.88983 D112 -0.27314 -0.00030 0.00000 -0.02160 -0.02158 -0.29472 D113 -0.82453 0.00044 0.00000 0.02160 0.02158 -0.80296 D114 -1.22472 0.00027 0.00000 0.01787 0.01784 -1.20689 D115 0.52950 0.00058 0.00000 0.03846 0.03838 0.56789 D116 -3.12123 0.00008 0.00000 0.00104 0.00104 -3.12019 D117 0.00023 0.00000 0.00000 0.00011 0.00011 0.00034 D118 0.40099 0.00016 0.00000 0.00379 0.00380 0.40478 D119 -1.35335 -0.00015 0.00000 -0.01685 -0.01679 -1.37015 D120 2.29663 0.00037 0.00000 0.02078 0.02076 2.31739 D121 -0.34572 -0.00013 0.00000 -0.00448 -0.00449 -0.35021 D122 0.05503 0.00003 0.00000 -0.00080 -0.00079 0.05424 D123 -1.69931 -0.00028 0.00000 -0.02143 -0.02138 -1.72069 D124 1.95068 0.00023 0.00000 0.01619 0.01617 1.96685 D125 -2.02350 -0.00006 0.00000 0.00103 0.00103 -2.02248 D126 -1.62275 0.00010 0.00000 0.00471 0.00472 -1.61803 D127 2.90610 -0.00021 0.00000 -0.01592 -0.01587 2.89023 D128 0.27290 0.00030 0.00000 0.02170 0.02168 0.29458 D129 0.82464 -0.00044 0.00000 -0.02162 -0.02160 0.80304 D130 1.22540 -0.00028 0.00000 -0.01794 -0.01791 1.20749 D131 -0.52894 -0.00059 0.00000 -0.03858 -0.03850 -0.56744 D132 3.12104 -0.00008 0.00000 -0.00095 -0.00095 3.12009 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049581 0.001800 NO RMS Displacement 0.008569 0.001200 NO Predicted change in Energy=-1.377391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413818 0.000809 0.304429 2 1 0 -1.779194 0.000888 1.316150 3 6 0 -1.016565 1.208660 -0.245122 4 6 0 -1.018053 -1.207413 -0.245381 5 1 0 -0.871488 1.282112 -1.306780 6 1 0 -1.327395 2.125853 0.222124 7 1 0 -0.873048 -1.280923 -1.307055 8 1 0 -1.329830 -2.124351 0.221748 9 6 0 1.413219 -0.000923 -0.304856 10 1 0 1.778068 -0.001449 -1.316810 11 6 0 1.018040 1.207410 0.245155 12 6 0 1.016370 -1.208551 0.245510 13 1 0 0.874354 1.279836 1.307094 14 1 0 1.330094 2.124201 -0.222011 15 1 0 0.872148 -1.280513 1.307405 16 1 0 1.327083 -2.125899 -0.221442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075676 0.000000 3 C 1.385180 2.116102 0.000000 4 C 1.385179 2.116060 2.416074 0.000000 5 H 2.128815 3.056997 1.074039 2.710311 0.000000 6 H 2.128393 2.432384 1.075257 3.380077 1.804798 7 H 2.128885 3.057016 2.710410 1.074049 2.563035 8 H 2.128426 2.432342 3.380099 1.075263 3.761711 9 C 2.891949 3.580386 2.714868 2.714818 2.805338 10 H 3.580022 4.425674 3.228444 3.228096 2.944109 11 C 2.715388 3.229124 2.092842 3.196509 2.446303 12 C 2.715112 3.228651 3.196319 2.092810 3.489558 13 H 2.806595 2.945693 2.447451 3.489670 3.143296 14 H 3.509271 4.067194 2.519039 4.076027 2.594765 15 H 2.805955 2.944771 3.489063 2.447315 4.054785 16 H 3.508841 4.066493 4.075847 2.518700 4.198359 6 7 8 9 10 6 H 0.000000 7 H 3.761774 0.000000 8 H 4.250205 1.804789 0.000000 9 C 3.508824 2.805320 3.508643 0.000000 10 H 4.066648 2.943733 4.066068 1.075717 0.000000 11 C 2.518954 3.489609 4.075987 1.385189 2.116298 12 C 4.075786 2.446548 2.518713 1.385191 2.116157 13 H 2.596267 4.055204 4.198202 2.128169 3.056675 14 H 2.694347 4.198336 5.032128 2.128362 2.432623 15 H 4.197518 3.143424 2.596040 2.128260 3.056664 16 H 5.031938 2.594825 2.693623 2.128356 2.432387 11 12 13 14 15 11 C 0.000000 12 C 2.415961 0.000000 13 H 1.074061 2.709096 0.000000 14 H 1.075234 3.379975 1.805218 0.000000 15 H 2.709136 1.074058 2.560350 3.760439 0.000000 16 H 3.379966 1.075228 3.760375 4.250101 1.805274 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 1.416457 0.000811 -0.291504 2 1 0 1.791076 0.000886 -1.299839 3 6 0 1.014194 1.208665 0.254385 4 6 0 1.015674 -1.207409 0.254665 5 1 0 0.859408 1.282121 1.314671 6 1 0 1.329289 2.125855 -0.210000 7 1 0 0.860959 -1.280914 1.314968 8 1 0 1.331711 -2.124349 -0.209588 9 6 0 -1.416037 -0.000912 0.291883 10 1 0 -1.790132 -0.001434 1.300456 11 6 0 -1.015838 1.207418 -0.254491 12 6 0 -1.014172 -1.208542 -0.254823 13 1 0 -0.862440 1.279841 -1.315071 14 1 0 -1.332153 2.124211 0.209796 15 1 0 -0.860238 -1.280509 -1.315354 16 1 0 -1.329147 -2.125889 0.209268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5711720 3.8910760 2.4174727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.1609671659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.618527490 A.U. after 9 cycles Convg = 0.9937D-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 -0.001455528 -0.000006711 -0.000056808 2 1 -0.000117406 0.000003916 0.000186256 3 6 0.004645226 0.000081879 0.001306841 4 6 0.004644640 -0.000085870 0.001328024 5 1 0.000477484 -0.000257150 0.000308688 6 1 0.000605032 0.000202385 0.000176118 7 1 0.000488965 0.000266269 0.000318631 8 1 0.000590824 -0.000195114 0.000173613 9 6 0.001540168 -0.000027519 -0.000013875 10 1 0.000093050 0.000014326 -0.000168467 11 6 -0.004582050 -0.000085986 -0.001290699 12 6 -0.004598708 0.000089858 -0.001325649 13 1 -0.000557038 -0.000140769 -0.000333257 14 1 -0.000629135 0.000230550 -0.000144165 15 1 -0.000536263 0.000142926 -0.000333686 16 1 -0.000609261 -0.000232990 -0.000131563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645226 RMS 0.001445022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001009900 RMS 0.000225452 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02311 0.00599 0.01761 0.01880 0.02051 Eigenvalues --- 0.02447 0.03288 0.03755 0.03777 0.03981 Eigenvalues --- 0.04179 0.04183 0.04440 0.04923 0.04939 Eigenvalues --- 0.04959 0.05164 0.05708 0.05935 0.06162 Eigenvalues --- 0.06692 0.06713 0.06762 0.09560 0.10028 Eigenvalues --- 0.10368 0.10474 0.12581 0.24955 0.25160 Eigenvalues --- 0.25234 0.26419 0.27267 0.27782 0.28271 Eigenvalues --- 0.28458 0.31913 0.32482 0.32741 0.33254 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 0.31293 -0.31287 0.23707 -0.23698 0.23616 R13 R24 R21 R18 R12 1 -0.23612 0.16375 -0.16357 0.16094 -0.16079 RFO step: Lambda0=3.786625354D-11 Lambda=-1.33011773D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00870338 RMS(Int)= 0.00009978 Iteration 2 RMS(Cart)= 0.00007029 RMS(Int)= 0.00006629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 0.00022 0.00000 0.00046 0.00046 2.03319 R2 2.61761 0.00041 0.00000 0.00484 0.00475 2.62236 R3 2.61761 0.00040 0.00000 0.00483 0.00475 2.62236 R4 5.13134 -0.00028 0.00000 -0.06001 -0.06000 5.07134 R5 5.13082 -0.00027 0.00000 -0.05983 -0.05981 5.07101 R6 5.30370 -0.00029 0.00000 -0.03997 -0.03991 5.26379 R7 5.30249 -0.00028 0.00000 -0.03959 -0.03953 5.26296 R8 2.02964 0.00010 0.00000 0.00079 0.00072 2.03036 R9 2.03194 0.00035 0.00000 0.00080 0.00070 2.03264 R10 5.13036 -0.00026 0.00000 -0.06009 -0.06008 5.07027 R11 3.95490 -0.00101 0.00000 -0.09871 -0.09876 3.85613 R12 4.62501 -0.00077 0.00000 -0.06904 -0.06901 4.55600 R13 4.76029 -0.00076 0.00000 -0.07643 -0.07640 4.68389 R14 2.02966 0.00010 0.00000 0.00078 0.00071 2.03037 R15 2.03195 0.00035 0.00000 0.00079 0.00070 2.03265 R16 5.13026 -0.00027 0.00000 -0.06016 -0.06015 5.07011 R17 3.95484 -0.00101 0.00000 -0.09869 -0.09874 3.85610 R18 4.62475 -0.00076 0.00000 -0.06886 -0.06883 4.55592 R19 4.75965 -0.00075 0.00000 -0.07614 -0.07611 4.68355 R20 5.30132 -0.00030 0.00000 -0.04067 -0.04060 5.26072 R21 4.62284 -0.00075 0.00000 -0.06927 -0.06925 4.55360 R22 4.76013 -0.00075 0.00000 -0.07597 -0.07594 4.68419 R23 5.30129 -0.00031 0.00000 -0.04086 -0.04079 5.26049 R24 4.62331 -0.00075 0.00000 -0.06941 -0.06938 4.55392 R25 4.75968 -0.00075 0.00000 -0.07582 -0.07580 4.68388 R26 2.03281 0.00019 0.00000 0.00040 0.00040 2.03321 R27 2.61763 0.00040 0.00000 0.00480 0.00472 2.62235 R28 2.61763 0.00039 0.00000 0.00478 0.00470 2.62233 R29 2.02968 0.00012 0.00000 0.00077 0.00070 2.03038 R30 2.03190 0.00036 0.00000 0.00084 0.00074 2.03263 R31 2.02967 0.00012 0.00000 0.00078 0.00071 2.03038 R32 2.03189 0.00036 0.00000 0.00084 0.00074 2.03263 A1 2.06065 0.00005 0.00000 -0.00026 -0.00028 2.06037 A2 2.06058 0.00005 0.00000 -0.00024 -0.00027 2.06031 A3 1.90149 0.00008 0.00000 0.00234 0.00234 1.90384 A4 1.90125 0.00008 0.00000 0.00238 0.00238 1.90363 A5 1.51164 0.00003 0.00000 -0.00118 -0.00117 1.51047 A6 1.51133 0.00004 0.00000 -0.00112 -0.00111 1.51021 A7 2.11902 -0.00020 0.00000 -0.00648 -0.00672 2.11230 A8 1.69420 -0.00013 0.00000 -0.00593 -0.00592 1.68828 A9 1.88216 -0.00013 0.00000 -0.00693 -0.00697 1.87519 A10 1.69415 -0.00013 0.00000 -0.00595 -0.00594 1.68821 A11 1.88217 -0.00012 0.00000 -0.00693 -0.00697 1.87520 A12 0.92210 0.00015 0.00000 0.01158 0.01163 0.93372 A13 1.02523 0.00015 0.00000 0.01088 0.01090 1.03613 A14 1.02513 0.00015 0.00000 0.01093 0.01095 1.03608 A15 0.94740 0.00013 0.00000 0.00812 0.00812 0.95552 A16 2.08350 -0.00008 0.00000 -0.00574 -0.00589 2.07761 A17 2.08116 -0.00007 0.00000 -0.00489 -0.00506 2.07611 A18 1.44738 0.00013 0.00000 0.00592 0.00591 1.45329 A19 2.19007 0.00033 0.00000 0.01818 0.01830 2.20837 A20 1.99352 0.00005 0.00000 -0.00519 -0.00541 1.98812 A21 2.11830 0.00017 0.00000 0.01776 0.01784 2.13614 A22 1.42870 0.00000 0.00000 0.00665 0.00660 1.43529 A23 2.27618 0.00008 0.00000 0.01455 0.01460 2.29079 A24 1.49366 -0.00007 0.00000 0.00348 0.00343 1.49709 A25 1.52607 -0.00012 0.00000 0.00322 0.00318 1.52924 A26 0.84388 0.00018 0.00000 0.01142 0.01150 0.85539 A27 0.83441 0.00021 0.00000 0.01183 0.01193 0.84634 A28 0.74347 0.00022 0.00000 0.01107 0.01116 0.75463 A29 2.08360 -0.00008 0.00000 -0.00581 -0.00595 2.07765 A30 2.08121 -0.00007 0.00000 -0.00489 -0.00506 2.07615 A31 1.44742 0.00013 0.00000 0.00594 0.00593 1.45335 A32 2.18993 0.00033 0.00000 0.01823 0.01835 2.20828 A33 1.99348 0.00005 0.00000 -0.00516 -0.00538 1.98810 A34 2.11865 0.00017 0.00000 0.01765 0.01774 2.13639 A35 1.42905 0.00000 0.00000 0.00661 0.00656 1.43561 A36 2.27596 0.00008 0.00000 0.01463 0.01469 2.29065 A37 1.49356 -0.00006 0.00000 0.00357 0.00352 1.49708 A38 1.52565 -0.00011 0.00000 0.00330 0.00326 1.52891 A39 0.84395 0.00018 0.00000 0.01139 0.01147 0.85543 A40 0.83447 0.00021 0.00000 0.01183 0.01193 0.84639 A41 0.74357 0.00022 0.00000 0.01102 0.01111 0.75468 A42 0.92229 0.00015 0.00000 0.01168 0.01172 0.93401 A43 1.02600 0.00013 0.00000 0.01098 0.01101 1.03701 A44 1.90125 0.00007 0.00000 0.00211 0.00212 1.90336 A45 1.69439 -0.00013 0.00000 -0.00581 -0.00580 1.68858 A46 1.02596 0.00013 0.00000 0.01100 0.01103 1.03699 A47 1.90089 0.00008 0.00000 0.00222 0.00223 1.90312 A48 1.69459 -0.00014 0.00000 -0.00588 -0.00587 1.68872 A49 0.94882 0.00009 0.00000 0.00815 0.00816 0.95699 A50 1.51123 0.00003 0.00000 -0.00146 -0.00145 1.50978 A51 1.88316 -0.00014 0.00000 -0.00675 -0.00678 1.87637 A52 1.51088 0.00004 0.00000 -0.00136 -0.00135 1.50952 A53 1.88322 -0.00015 0.00000 -0.00681 -0.00684 1.87638 A54 2.06090 0.00005 0.00000 -0.00024 -0.00027 2.06063 A55 2.06067 0.00006 0.00000 -0.00011 -0.00014 2.06053 A56 2.11883 -0.00020 0.00000 -0.00660 -0.00683 2.11200 A57 0.84420 0.00016 0.00000 0.01135 0.01144 0.85563 A58 0.83433 0.00021 0.00000 0.01179 0.01188 0.84621 A59 1.44703 0.00014 0.00000 0.00589 0.00588 1.45291 A60 2.27612 0.00007 0.00000 0.01425 0.01430 2.29042 A61 0.74346 0.00022 0.00000 0.01112 0.01121 0.75467 A62 2.11982 0.00015 0.00000 0.01796 0.01805 2.13786 A63 1.49322 -0.00005 0.00000 0.00328 0.00324 1.49645 A64 2.18961 0.00033 0.00000 0.01808 0.01819 2.20779 A65 1.43022 -0.00003 0.00000 0.00673 0.00668 1.43691 A66 1.52615 -0.00013 0.00000 0.00299 0.00295 1.52910 A67 2.08240 -0.00003 0.00000 -0.00538 -0.00555 2.07684 A68 2.08113 -0.00007 0.00000 -0.00488 -0.00504 2.07609 A69 1.99424 0.00000 0.00000 -0.00550 -0.00569 1.98855 A70 0.84425 0.00016 0.00000 0.01132 0.01141 0.85566 A71 0.83443 0.00021 0.00000 0.01176 0.01185 0.84628 A72 1.44721 0.00014 0.00000 0.00583 0.00582 1.45303 A73 2.27587 0.00007 0.00000 0.01438 0.01443 2.29030 A74 0.74347 0.00022 0.00000 0.01112 0.01121 0.75468 A75 2.11967 0.00015 0.00000 0.01807 0.01816 2.13782 A76 1.49306 -0.00005 0.00000 0.00345 0.00340 1.49646 A77 2.18966 0.00033 0.00000 0.01802 0.01813 2.20779 A78 1.43022 -0.00002 0.00000 0.00683 0.00679 1.43700 A79 1.52565 -0.00012 0.00000 0.00314 0.00310 1.52875 A80 2.08255 -0.00003 0.00000 -0.00548 -0.00565 2.07690 A81 2.08112 -0.00007 0.00000 -0.00482 -0.00498 2.07615 A82 1.99435 0.00000 0.00000 -0.00556 -0.00576 1.98859 D1 -2.89025 0.00008 0.00000 0.01272 0.01267 -2.87758 D2 -0.29453 -0.00013 0.00000 -0.02060 -0.02059 -0.31512 D3 2.02302 0.00003 0.00000 -0.00104 -0.00104 2.02199 D4 1.61907 -0.00009 0.00000 -0.00503 -0.00503 1.61404 D5 0.56799 0.00040 0.00000 0.03772 0.03761 0.60560 D6 -3.11948 0.00020 0.00000 0.00440 0.00435 -3.11513 D7 -0.80193 0.00035 0.00000 0.02396 0.02390 -0.77803 D8 -1.20588 0.00023 0.00000 0.01997 0.01991 -1.18597 D9 1.37025 0.00005 0.00000 0.01383 0.01378 1.38403 D10 -2.31722 -0.00015 0.00000 -0.01948 -0.01947 -2.33669 D11 0.00034 0.00000 0.00000 0.00007 0.00007 0.00041 D12 -0.40362 -0.00012 0.00000 -0.00391 -0.00392 -0.40754 D13 1.72113 0.00009 0.00000 0.01809 0.01806 1.73918 D14 -1.96634 -0.00012 0.00000 -0.01522 -0.01520 -1.98154 D15 0.35121 0.00004 0.00000 0.00433 0.00435 0.35556 D16 -0.05274 -0.00008 0.00000 0.00035 0.00035 -0.05239 D17 2.89023 -0.00008 0.00000 -0.01266 -0.01262 2.87761 D18 0.29431 0.00013 0.00000 0.02073 0.02071 0.31502 D19 -2.02302 -0.00003 0.00000 0.00105 0.00105 -2.02197 D20 -1.61860 0.00009 0.00000 0.00501 0.00502 -1.61358 D21 -0.56800 -0.00040 0.00000 -0.03766 -0.03756 -0.60556 D22 3.11927 -0.00019 0.00000 -0.00427 -0.00423 3.11504 D23 0.80194 -0.00035 0.00000 -0.02395 -0.02389 0.77805 D24 1.20636 -0.00023 0.00000 -0.01999 -0.01992 1.18644 D25 -1.37004 -0.00005 0.00000 -0.01383 -0.01378 -1.38382 D26 2.31723 0.00016 0.00000 0.01956 0.01955 2.33678 D27 -0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00021 D28 0.40432 0.00012 0.00000 0.00384 0.00385 0.40817 D29 -1.72079 -0.00009 0.00000 -0.01811 -0.01807 -1.73886 D30 1.96648 0.00012 0.00000 0.01528 0.01526 1.98174 D31 -0.35085 -0.00004 0.00000 -0.00439 -0.00440 -0.35525 D32 0.05357 0.00008 0.00000 -0.00043 -0.00043 0.05314 D33 -2.46234 -0.00004 0.00000 0.00032 0.00033 -2.46201 D34 -1.44257 0.00009 0.00000 0.00466 0.00473 -1.43784 D35 2.14590 0.00002 0.00000 -0.00209 -0.00212 2.14378 D36 -1.99539 0.00008 0.00000 0.00239 0.00240 -1.99299 D37 1.67514 -0.00006 0.00000 0.00264 0.00267 1.67781 D38 2.69491 0.00007 0.00000 0.00698 0.00707 2.70199 D39 0.00019 0.00000 0.00000 0.00023 0.00023 0.00041 D40 2.14209 0.00006 0.00000 0.00471 0.00475 2.14684 D41 2.07899 -0.00012 0.00000 -0.00357 -0.00360 2.07539 D42 3.09876 0.00001 0.00000 0.00077 0.00080 3.09956 D43 0.40404 -0.00005 0.00000 -0.00598 -0.00605 0.39799 D44 2.54594 0.00001 0.00000 -0.00150 -0.00152 2.54441 D45 2.53583 -0.00011 0.00000 -0.00235 -0.00237 2.53346 D46 -2.72758 0.00002 0.00000 0.00199 0.00203 -2.72556 D47 0.86088 -0.00004 0.00000 -0.00476 -0.00482 0.85606 D48 3.00278 0.00002 0.00000 -0.00028 -0.00030 3.00248 D49 2.46230 0.00004 0.00000 -0.00027 -0.00028 2.46202 D50 1.44261 -0.00009 0.00000 -0.00465 -0.00472 1.43789 D51 -2.14638 -0.00002 0.00000 0.00217 0.00220 -2.14418 D52 1.99484 -0.00009 0.00000 -0.00239 -0.00240 1.99244 D53 -1.67516 0.00007 0.00000 -0.00258 -0.00262 -1.67778 D54 -2.69486 -0.00007 0.00000 -0.00696 -0.00705 -2.70191 D55 -0.00066 0.00000 0.00000 -0.00014 -0.00014 -0.00079 D56 -2.14262 -0.00006 0.00000 -0.00470 -0.00474 -2.14736 D57 -2.07854 0.00012 0.00000 0.00353 0.00356 -2.07498 D58 -3.09823 -0.00001 0.00000 -0.00085 -0.00087 -3.09911 D59 -0.40403 0.00005 0.00000 0.00597 0.00604 -0.39799 D60 -2.54599 -0.00001 0.00000 0.00141 0.00144 -2.54455 D61 -2.53533 0.00011 0.00000 0.00231 0.00233 -2.53300 D62 2.72816 -0.00002 0.00000 -0.00207 -0.00211 2.72605 D63 -0.86082 0.00004 0.00000 0.00475 0.00481 -0.85601 D64 -3.00279 -0.00002 0.00000 0.00019 0.00021 -3.00258 D65 0.40354 -0.00005 0.00000 -0.00619 -0.00626 0.39729 D66 0.86014 -0.00004 0.00000 -0.00490 -0.00496 0.85518 D67 2.14517 0.00002 0.00000 -0.00232 -0.00235 2.14282 D68 -0.00066 0.00000 0.00000 -0.00014 -0.00014 -0.00079 D69 2.54584 0.00000 0.00000 -0.00156 -0.00159 2.54425 D70 3.00244 0.00001 0.00000 -0.00027 -0.00029 3.00215 D71 -1.99571 0.00008 0.00000 0.00231 0.00232 -1.99340 D72 2.14164 0.00005 0.00000 0.00449 0.00453 2.14618 D73 2.07853 -0.00011 0.00000 -0.00353 -0.00356 2.07497 D74 2.53513 -0.00009 0.00000 -0.00224 -0.00226 2.53287 D75 -2.46302 -0.00003 0.00000 0.00034 0.00035 -2.46268 D76 1.67433 -0.00005 0.00000 0.00253 0.00256 1.67690 D77 3.09844 0.00001 0.00000 0.00069 0.00071 3.09915 D78 -2.72816 0.00003 0.00000 0.00197 0.00201 -2.72615 D79 -1.44312 0.00009 0.00000 0.00455 0.00462 -1.43851 D80 2.69423 0.00007 0.00000 0.00674 0.00683 2.70107 D81 -2.01994 -0.00013 0.00000 -0.00341 -0.00344 -2.02338 D82 -0.40354 0.00005 0.00000 0.00619 0.00626 -0.39728 D83 -0.86014 0.00004 0.00000 0.00492 0.00498 -0.85516 D84 -2.14587 -0.00002 0.00000 0.00255 0.00258 -2.14329 D85 0.00019 0.00000 0.00000 0.00023 0.00023 0.00041 D86 -2.54585 0.00000 0.00000 0.00151 0.00154 -2.54431 D87 -3.00245 -0.00001 0.00000 0.00024 0.00026 -3.00219 D88 1.99501 -0.00007 0.00000 -0.00213 -0.00214 1.99287 D89 -2.14212 -0.00005 0.00000 -0.00445 -0.00450 -2.14662 D90 -2.07790 0.00010 0.00000 0.00341 0.00344 -2.07446 D91 -2.53450 0.00009 0.00000 0.00214 0.00216 -2.53234 D92 2.46296 0.00003 0.00000 -0.00023 -0.00024 2.46272 D93 -1.67417 0.00005 0.00000 -0.00255 -0.00259 -1.67676 D94 -3.09789 -0.00001 0.00000 -0.00074 -0.00077 -3.09866 D95 2.72870 -0.00003 0.00000 -0.00201 -0.00205 2.72665 D96 1.44297 -0.00009 0.00000 -0.00439 -0.00445 1.43852 D97 -2.69416 -0.00007 0.00000 -0.00671 -0.00680 -2.70096 D98 2.02031 0.00013 0.00000 0.00341 0.00344 2.02375 D99 -0.92356 0.00025 0.00000 0.01285 0.01297 -0.91060 D100 0.92310 -0.00025 0.00000 -0.01277 -0.01289 0.91021 D101 -0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00021 D102 -0.40403 -0.00013 0.00000 -0.00416 -0.00417 -0.40819 D103 1.37075 0.00005 0.00000 0.01390 0.01386 1.38460 D104 -2.31733 -0.00015 0.00000 -0.01930 -0.01929 -2.33662 D105 0.35054 0.00004 0.00000 0.00421 0.00422 0.35476 D106 -0.05338 -0.00008 0.00000 0.00016 0.00017 -0.05322 D107 1.72139 0.00009 0.00000 0.01823 0.01819 1.73958 D108 -1.96669 -0.00011 0.00000 -0.01497 -0.01495 -1.98164 D109 2.02252 0.00002 0.00000 -0.00139 -0.00138 2.02114 D110 1.61859 -0.00010 0.00000 -0.00543 -0.00543 1.61316 D111 -2.88983 0.00007 0.00000 0.01263 0.01259 -2.87723 D112 -0.29472 -0.00013 0.00000 -0.02057 -0.02055 -0.31527 D113 -0.80296 0.00035 0.00000 0.02354 0.02348 -0.77948 D114 -1.20689 0.00023 0.00000 0.01949 0.01943 -1.18746 D115 0.56789 0.00040 0.00000 0.03756 0.03745 0.60534 D116 -3.12019 0.00020 0.00000 0.00436 0.00431 -3.11588 D117 0.00034 0.00000 0.00000 0.00007 0.00007 0.00041 D118 0.40478 0.00012 0.00000 0.00404 0.00405 0.40883 D119 -1.37015 -0.00005 0.00000 -0.01405 -0.01401 -1.38415 D120 2.31739 0.00016 0.00000 0.01939 0.01938 2.33677 D121 -0.35021 -0.00004 0.00000 -0.00426 -0.00427 -0.35447 D122 0.05424 0.00008 0.00000 -0.00029 -0.00029 0.05395 D123 -1.72069 -0.00009 0.00000 -0.01838 -0.01835 -1.73904 D124 1.96685 0.00011 0.00000 0.01506 0.01504 1.98189 D125 -2.02248 -0.00002 0.00000 0.00137 0.00137 -2.02111 D126 -1.61803 0.00010 0.00000 0.00534 0.00534 -1.61268 D127 2.89023 -0.00008 0.00000 -0.01275 -0.01271 2.87752 D128 0.29458 0.00013 0.00000 0.02069 0.02068 0.31526 D129 0.80304 -0.00036 0.00000 -0.02357 -0.02351 0.77953 D130 1.20749 -0.00023 0.00000 -0.01960 -0.01954 1.18795 D131 -0.56744 -0.00041 0.00000 -0.03769 -0.03759 -0.60503 D132 3.12009 -0.00020 0.00000 -0.00425 -0.00420 3.11589 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.048302 0.001800 NO RMS Displacement 0.008703 0.001200 NO Predicted change in Energy=-7.027745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403767 0.000826 0.305186 2 1 0 -1.770056 0.000937 1.316837 3 6 0 -0.991007 1.208560 -0.239517 4 6 0 -0.992493 -1.207324 -0.239713 5 1 0 -0.857110 1.282383 -1.303000 6 1 0 -1.309998 2.125083 0.224389 7 1 0 -0.858637 -1.281163 -1.303206 8 1 0 -1.312525 -2.123557 0.224057 9 6 0 1.403068 -0.000944 -0.305756 10 1 0 1.768512 -0.001372 -1.317722 11 6 0 0.992522 1.207233 0.239618 12 6 0 0.990897 -1.208426 0.239915 13 1 0 0.860197 1.280273 1.303365 14 1 0 1.312540 2.123407 -0.224256 15 1 0 0.858185 -1.281001 1.303647 16 1 0 1.309657 -2.125172 -0.223686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075920 0.000000 3 C 1.387694 2.118374 0.000000 4 C 1.387692 2.118337 2.415885 0.000000 5 H 2.127790 3.055998 1.074418 2.710637 0.000000 6 H 2.127861 2.432508 1.075629 3.379518 1.802268 7 H 2.127813 3.055993 2.710660 1.074423 2.563547 8 H 2.127888 2.432484 3.379538 1.075632 3.760284 9 C 2.872556 3.563920 2.683073 2.682988 2.783851 10 H 3.563312 4.411618 3.200220 3.199933 2.922693 11 C 2.683639 3.201154 2.040578 3.162298 2.409659 12 C 2.683462 3.200810 3.162218 2.040558 3.464079 13 H 2.785477 2.924913 2.410931 3.464346 3.121264 14 H 3.487690 4.047498 2.478610 4.050578 2.564837 15 H 2.785037 2.924242 3.463926 2.410891 4.038290 16 H 3.487441 4.046997 4.050565 2.478426 4.179860 6 7 8 9 10 6 H 0.000000 7 H 3.760291 0.000000 8 H 4.248641 1.802268 0.000000 9 C 3.487373 2.783734 3.487209 0.000000 10 H 4.046868 2.922326 4.046423 1.075929 0.000000 11 C 2.478766 3.463988 4.050634 1.387685 2.118535 12 C 4.050511 2.409831 2.478602 1.387679 2.118465 13 H 2.566640 4.038510 4.179914 2.127321 3.055772 14 H 2.660637 4.179622 5.012848 2.127840 2.432748 15 H 4.179381 3.121403 2.566592 2.127351 3.055768 16 H 5.012787 2.564998 2.660134 2.127864 2.432692 11 12 13 14 15 11 C 0.000000 12 C 2.415659 0.000000 13 H 1.074431 2.709544 0.000000 14 H 1.075623 3.379351 1.802530 0.000000 15 H 2.709522 1.074433 2.561275 3.759111 0.000000 16 H 3.379370 1.075619 3.759116 4.248579 1.802553 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 1.408354 0.000513 -0.282875 2 1 0 1.790668 0.000529 -1.288579 3 6 0 0.987271 1.208349 0.255194 4 6 0 0.988196 -1.207536 0.255432 5 1 0 0.836513 1.282214 1.316415 6 1 0 1.313802 2.124793 -0.203593 7 1 0 0.837446 -1.281333 1.316664 8 1 0 1.315344 -2.123848 -0.203189 9 6 0 -1.407833 -0.000604 0.283402 10 1 0 -1.789307 -0.000936 1.289434 11 6 0 -0.988397 1.207472 -0.255391 12 6 0 -0.987324 -1.208186 -0.255643 13 1 0 -0.839174 1.280470 -1.316902 14 1 0 -1.315532 2.123725 0.203334 15 1 0 -0.837747 -1.280804 -1.317133 16 1 0 -1.313620 -2.124854 0.202841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783356 4.0034514 2.4588778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.3605534233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619204963 A.U. after 10 cycles Convg = 0.6211D-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 -0.001813072 -0.000003226 0.000494046 2 1 -0.000197155 0.000003732 -0.000021713 3 6 0.001336124 -0.000279299 0.000190308 4 6 0.001335165 0.000277279 0.000204047 5 1 0.000279791 -0.000110926 0.000252184 6 1 0.000577691 0.000264471 0.000212996 7 1 0.000288628 0.000113130 0.000257778 8 1 0.000567341 -0.000260120 0.000211500 9 6 0.001911488 -0.000010161 -0.000474860 10 1 0.000178410 0.000006296 0.000022842 11 6 -0.001277616 -0.000367890 -0.000209074 12 6 -0.001288562 0.000365139 -0.000223254 13 1 -0.000367047 -0.000038786 -0.000268637 14 1 -0.000593014 0.000278065 -0.000189924 15 1 -0.000357232 0.000038706 -0.000271203 16 1 -0.000580939 -0.000276409 -0.000187037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911488 RMS 0.000603169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370344 RMS 0.000121963 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02297 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03251 0.03719 0.03735 0.04006 Eigenvalues --- 0.04166 0.04189 0.04434 0.04886 0.04949 Eigenvalues --- 0.04971 0.05183 0.05762 0.05968 0.06133 Eigenvalues --- 0.06762 0.06792 0.06806 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12735 0.24783 0.24990 Eigenvalues --- 0.25030 0.26266 0.27029 0.27572 0.28033 Eigenvalues --- 0.28280 0.31761 0.32356 0.32547 0.33115 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 0.31364 -0.31357 0.23673 -0.23662 0.23579 R13 R24 R21 R18 R12 1 -0.23575 0.16370 -0.16352 0.16091 -0.16075 RFO step: Lambda0=2.062686827D-12 Lambda=-1.60994913D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392561 RMS(Int)= 0.00002276 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00001576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00005 0.00000 0.00013 0.00013 2.03332 R2 2.62236 0.00019 0.00000 0.00277 0.00277 2.62513 R3 2.62236 0.00018 0.00000 0.00277 0.00276 2.62512 R4 5.07134 0.00016 0.00000 -0.02097 -0.02097 5.05038 R5 5.07101 0.00016 0.00000 -0.02086 -0.02086 5.05015 R6 5.26379 -0.00005 0.00000 -0.01712 -0.01710 5.24669 R7 5.26296 -0.00004 0.00000 -0.01688 -0.01686 5.24609 R8 2.03036 -0.00003 0.00000 0.00002 0.00000 2.03036 R9 2.03264 0.00022 0.00000 0.00040 0.00037 2.03302 R10 5.07027 0.00017 0.00000 -0.02085 -0.02085 5.04943 R11 3.85613 -0.00027 0.00000 -0.04074 -0.04075 3.81538 R12 4.55600 -0.00037 0.00000 -0.03240 -0.03240 4.52360 R13 4.68389 -0.00031 0.00000 -0.03417 -0.03416 4.64973 R14 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03036 R15 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R16 5.07011 0.00017 0.00000 -0.02087 -0.02087 5.04924 R17 3.85610 -0.00027 0.00000 -0.04073 -0.04074 3.81536 R18 4.55592 -0.00037 0.00000 -0.03232 -0.03232 4.52360 R19 4.68355 -0.00030 0.00000 -0.03398 -0.03398 4.64957 R20 5.26072 -0.00004 0.00000 -0.01693 -0.01691 5.24380 R21 4.55360 -0.00035 0.00000 -0.03201 -0.03201 4.52159 R22 4.68419 -0.00029 0.00000 -0.03385 -0.03385 4.65034 R23 5.26049 -0.00005 0.00000 -0.01704 -0.01702 5.24347 R24 4.55392 -0.00035 0.00000 -0.03214 -0.03213 4.52179 R25 4.68388 -0.00029 0.00000 -0.03374 -0.03374 4.65014 R26 2.03321 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62235 0.00017 0.00000 0.00273 0.00273 2.62508 R28 2.62233 0.00017 0.00000 0.00273 0.00273 2.62506 R29 2.03038 -0.00001 0.00000 -0.00001 -0.00002 2.03036 R30 2.03263 0.00023 0.00000 0.00042 0.00039 2.03303 R31 2.03038 -0.00001 0.00000 0.00000 -0.00002 2.03036 R32 2.03263 0.00023 0.00000 0.00042 0.00040 2.03302 A1 2.06037 0.00009 0.00000 0.00034 0.00034 2.06071 A2 2.06031 0.00009 0.00000 0.00037 0.00036 2.06067 A3 1.90384 0.00008 0.00000 0.00184 0.00184 1.90567 A4 1.90363 0.00008 0.00000 0.00188 0.00188 1.90551 A5 1.51047 0.00008 0.00000 0.00048 0.00048 1.51095 A6 1.51021 0.00009 0.00000 0.00053 0.00053 1.51075 A7 2.11230 -0.00024 0.00000 -0.00454 -0.00461 2.10770 A8 1.68828 -0.00019 0.00000 -0.00442 -0.00442 1.68386 A9 1.87519 -0.00016 0.00000 -0.00470 -0.00471 1.87048 A10 1.68821 -0.00019 0.00000 -0.00442 -0.00442 1.68379 A11 1.87520 -0.00016 0.00000 -0.00470 -0.00471 1.87049 A12 0.93372 -0.00004 0.00000 0.00392 0.00391 0.93764 A13 1.03613 -0.00001 0.00000 0.00389 0.00389 1.04002 A14 1.03608 -0.00001 0.00000 0.00392 0.00392 1.04000 A15 0.95552 0.00002 0.00000 0.00305 0.00305 0.95857 A16 2.07761 0.00003 0.00000 -0.00264 -0.00266 2.07495 A17 2.07611 -0.00007 0.00000 -0.00139 -0.00142 2.07469 A18 1.45329 0.00019 0.00000 0.00441 0.00441 1.45770 A19 2.20837 0.00023 0.00000 0.00972 0.00975 2.21812 A20 1.98812 0.00005 0.00000 -0.00195 -0.00197 1.98615 A21 2.13614 -0.00001 0.00000 0.00599 0.00601 2.14215 A22 1.43529 -0.00008 0.00000 0.00122 0.00121 1.43650 A23 2.29079 -0.00011 0.00000 0.00400 0.00401 2.29479 A24 1.49709 -0.00013 0.00000 0.00016 0.00014 1.49724 A25 1.52924 -0.00016 0.00000 -0.00124 -0.00125 1.52800 A26 0.85539 0.00006 0.00000 0.00474 0.00475 0.86014 A27 0.84634 0.00006 0.00000 0.00512 0.00514 0.85148 A28 0.75463 0.00010 0.00000 0.00524 0.00527 0.75990 A29 2.07765 0.00003 0.00000 -0.00267 -0.00269 2.07496 A30 2.07615 -0.00007 0.00000 -0.00139 -0.00142 2.07473 A31 1.45335 0.00019 0.00000 0.00442 0.00442 1.45777 A32 2.20828 0.00023 0.00000 0.00974 0.00977 2.21805 A33 1.98810 0.00005 0.00000 -0.00194 -0.00196 1.98615 A34 2.13639 -0.00001 0.00000 0.00591 0.00593 2.14231 A35 1.43561 -0.00009 0.00000 0.00117 0.00115 1.43676 A36 2.29065 -0.00010 0.00000 0.00407 0.00407 2.29472 A37 1.49708 -0.00012 0.00000 0.00021 0.00020 1.49728 A38 1.52891 -0.00016 0.00000 -0.00116 -0.00118 1.52773 A39 0.85543 0.00006 0.00000 0.00472 0.00474 0.86016 A40 0.84639 0.00006 0.00000 0.00512 0.00513 0.85153 A41 0.75468 0.00010 0.00000 0.00521 0.00523 0.75991 A42 0.93401 -0.00003 0.00000 0.00392 0.00391 0.93793 A43 1.03701 -0.00003 0.00000 0.00376 0.00376 1.04076 A44 1.90336 0.00008 0.00000 0.00169 0.00169 1.90505 A45 1.68858 -0.00019 0.00000 -0.00441 -0.00441 1.68417 A46 1.03699 -0.00003 0.00000 0.00376 0.00376 1.04075 A47 1.90312 0.00008 0.00000 0.00176 0.00177 1.90489 A48 1.68872 -0.00019 0.00000 -0.00445 -0.00446 1.68426 A49 0.95699 -0.00002 0.00000 0.00273 0.00273 0.95971 A50 1.50978 0.00009 0.00000 0.00034 0.00034 1.51012 A51 1.87637 -0.00018 0.00000 -0.00485 -0.00486 1.87151 A52 1.50952 0.00009 0.00000 0.00041 0.00041 1.50993 A53 1.87638 -0.00018 0.00000 -0.00488 -0.00489 1.87150 A54 2.06063 0.00009 0.00000 0.00028 0.00027 2.06090 A55 2.06053 0.00009 0.00000 0.00035 0.00034 2.06086 A56 2.11200 -0.00025 0.00000 -0.00452 -0.00458 2.10742 A57 0.85563 0.00005 0.00000 0.00463 0.00465 0.86028 A58 0.84621 0.00007 0.00000 0.00511 0.00512 0.85133 A59 1.45291 0.00020 0.00000 0.00446 0.00446 1.45737 A60 2.29042 -0.00011 0.00000 0.00383 0.00383 2.29425 A61 0.75467 0.00010 0.00000 0.00525 0.00527 0.75995 A62 2.13786 -0.00004 0.00000 0.00574 0.00576 2.14362 A63 1.49645 -0.00011 0.00000 0.00012 0.00011 1.49656 A64 2.20779 0.00024 0.00000 0.00973 0.00976 2.21756 A65 1.43691 -0.00012 0.00000 0.00093 0.00091 1.43782 A66 1.52910 -0.00017 0.00000 -0.00139 -0.00141 1.52770 A67 2.07684 0.00008 0.00000 -0.00225 -0.00227 2.07457 A68 2.07609 -0.00007 0.00000 -0.00135 -0.00138 2.07471 A69 1.98855 0.00001 0.00000 -0.00219 -0.00221 1.98634 A70 0.85566 0.00005 0.00000 0.00462 0.00464 0.86030 A71 0.84628 0.00006 0.00000 0.00509 0.00510 0.85138 A72 1.45303 0.00020 0.00000 0.00442 0.00442 1.45745 A73 2.29030 -0.00011 0.00000 0.00391 0.00391 2.29422 A74 0.75468 0.00010 0.00000 0.00525 0.00527 0.75995 A75 2.13782 -0.00004 0.00000 0.00579 0.00581 2.14363 A76 1.49646 -0.00011 0.00000 0.00021 0.00020 1.49665 A77 2.20779 0.00024 0.00000 0.00970 0.00973 2.21752 A78 1.43700 -0.00012 0.00000 0.00097 0.00095 1.43796 A79 1.52875 -0.00017 0.00000 -0.00129 -0.00130 1.52746 A80 2.07690 0.00008 0.00000 -0.00230 -0.00232 2.07458 A81 2.07615 -0.00007 0.00000 -0.00134 -0.00137 2.07478 A82 1.98859 0.00001 0.00000 -0.00223 -0.00225 1.98634 D1 -2.87758 0.00000 0.00000 0.00405 0.00405 -2.87353 D2 -0.31512 0.00004 0.00000 -0.00770 -0.00770 -0.32281 D3 2.02199 0.00001 0.00000 -0.00052 -0.00052 2.02147 D4 1.61404 -0.00008 0.00000 -0.00253 -0.00253 1.61151 D5 0.60560 0.00020 0.00000 0.01656 0.01653 0.62213 D6 -3.11513 0.00024 0.00000 0.00481 0.00478 -3.11035 D7 -0.77803 0.00021 0.00000 0.01199 0.01196 -0.76606 D8 -1.18597 0.00012 0.00000 0.00998 0.00995 -1.17602 D9 1.38403 -0.00001 0.00000 0.00454 0.00453 1.38857 D10 -2.33669 0.00003 0.00000 -0.00721 -0.00721 -2.34390 D11 0.00041 0.00000 0.00000 -0.00003 -0.00003 0.00038 D12 -0.40754 -0.00009 0.00000 -0.00204 -0.00204 -0.40958 D13 1.73918 -0.00005 0.00000 0.00595 0.00595 1.74513 D14 -1.98154 -0.00001 0.00000 -0.00580 -0.00580 -1.98734 D15 0.35556 -0.00004 0.00000 0.00138 0.00139 0.35694 D16 -0.05239 -0.00012 0.00000 -0.00063 -0.00062 -0.05301 D17 2.87761 0.00000 0.00000 -0.00401 -0.00400 2.87361 D18 0.31502 -0.00004 0.00000 0.00778 0.00779 0.32281 D19 -2.02197 -0.00001 0.00000 0.00052 0.00052 -2.02145 D20 -1.61358 0.00008 0.00000 0.00248 0.00248 -1.61110 D21 -0.60556 -0.00020 0.00000 -0.01652 -0.01648 -0.62204 D22 3.11504 -0.00024 0.00000 -0.00473 -0.00470 3.11035 D23 0.77805 -0.00021 0.00000 -0.01199 -0.01196 0.76609 D24 1.18644 -0.00012 0.00000 -0.01003 -0.01000 1.17644 D25 -1.38382 0.00001 0.00000 -0.00453 -0.00453 -1.38835 D26 2.33678 -0.00003 0.00000 0.00726 0.00726 2.34404 D27 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00022 D28 0.40817 0.00009 0.00000 0.00196 0.00196 0.41013 D29 -1.73886 0.00005 0.00000 -0.00596 -0.00596 -1.74482 D30 1.98174 0.00001 0.00000 0.00582 0.00582 1.98757 D31 -0.35525 0.00003 0.00000 -0.00144 -0.00144 -0.35669 D32 0.05314 0.00012 0.00000 0.00053 0.00052 0.05366 D33 -2.46201 -0.00004 0.00000 -0.00042 -0.00042 -2.46243 D34 -1.43784 0.00005 0.00000 0.00223 0.00225 -1.43559 D35 2.14378 0.00004 0.00000 -0.00107 -0.00108 2.14269 D36 -1.99299 0.00009 0.00000 0.00299 0.00300 -1.98999 D37 1.67781 -0.00008 0.00000 0.00066 0.00067 1.67848 D38 2.70199 0.00001 0.00000 0.00330 0.00334 2.70532 D39 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D40 2.14684 0.00005 0.00000 0.00407 0.00408 2.15092 D41 2.07539 -0.00009 0.00000 -0.00239 -0.00239 2.07300 D42 3.09956 0.00001 0.00000 0.00026 0.00027 3.09984 D43 0.39799 0.00000 0.00000 -0.00304 -0.00306 0.39493 D44 2.54441 0.00005 0.00000 0.00102 0.00102 2.54544 D45 2.53346 -0.00009 0.00000 -0.00186 -0.00186 2.53160 D46 -2.72556 0.00000 0.00000 0.00079 0.00081 -2.72475 D47 0.85606 -0.00001 0.00000 -0.00251 -0.00252 0.85354 D48 3.00248 0.00004 0.00000 0.00155 0.00155 3.00404 D49 2.46202 0.00005 0.00000 0.00046 0.00046 2.46248 D50 1.43789 -0.00005 0.00000 -0.00221 -0.00223 1.43566 D51 -2.14418 -0.00004 0.00000 0.00115 0.00116 -2.14302 D52 1.99244 -0.00009 0.00000 -0.00293 -0.00294 1.98951 D53 -1.67778 0.00008 0.00000 -0.00063 -0.00064 -1.67842 D54 -2.70191 -0.00001 0.00000 -0.00329 -0.00333 -2.70524 D55 -0.00079 0.00000 0.00000 0.00006 0.00006 -0.00073 D56 -2.14736 -0.00005 0.00000 -0.00402 -0.00403 -2.15139 D57 -2.07498 0.00008 0.00000 0.00234 0.00235 -2.07263 D58 -3.09911 -0.00001 0.00000 -0.00032 -0.00034 -3.09944 D59 -0.39799 0.00000 0.00000 0.00304 0.00305 -0.39493 D60 -2.54455 -0.00005 0.00000 -0.00104 -0.00104 -2.54560 D61 -2.53300 0.00009 0.00000 0.00181 0.00181 -2.53119 D62 2.72605 0.00000 0.00000 -0.00086 -0.00088 2.72518 D63 -0.85601 0.00001 0.00000 0.00250 0.00251 -0.85350 D64 -3.00258 -0.00004 0.00000 -0.00158 -0.00158 -3.00416 D65 0.39729 0.00000 0.00000 -0.00301 -0.00302 0.39426 D66 0.85518 0.00000 0.00000 -0.00239 -0.00241 0.85277 D67 2.14282 0.00004 0.00000 -0.00108 -0.00109 2.14173 D68 -0.00079 0.00000 0.00000 0.00006 0.00006 -0.00073 D69 2.54425 0.00004 0.00000 0.00104 0.00104 2.54529 D70 3.00215 0.00004 0.00000 0.00166 0.00166 3.00380 D71 -1.99340 0.00008 0.00000 0.00296 0.00297 -1.99043 D72 2.14618 0.00004 0.00000 0.00411 0.00413 2.15030 D73 2.07497 -0.00007 0.00000 -0.00225 -0.00226 2.07272 D74 2.53287 -0.00008 0.00000 -0.00163 -0.00164 2.53123 D75 -2.46268 -0.00003 0.00000 -0.00033 -0.00033 -2.46300 D76 1.67690 -0.00007 0.00000 0.00082 0.00083 1.67773 D77 3.09915 0.00001 0.00000 0.00033 0.00034 3.09949 D78 -2.72615 0.00001 0.00000 0.00094 0.00096 -2.72519 D79 -1.43851 0.00005 0.00000 0.00225 0.00227 -1.43623 D80 2.70107 0.00001 0.00000 0.00340 0.00343 2.70450 D81 -2.02338 -0.00011 0.00000 -0.00267 -0.00267 -2.02605 D82 -0.39728 0.00000 0.00000 0.00300 0.00302 -0.39426 D83 -0.85516 0.00000 0.00000 0.00240 0.00242 -0.85275 D84 -2.14329 -0.00004 0.00000 0.00123 0.00124 -2.14205 D85 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D86 -2.54431 -0.00004 0.00000 -0.00108 -0.00107 -2.54539 D87 -3.00219 -0.00004 0.00000 -0.00168 -0.00168 -3.00387 D88 1.99287 -0.00008 0.00000 -0.00285 -0.00286 1.99001 D89 -2.14662 -0.00004 0.00000 -0.00407 -0.00409 -2.15071 D90 -2.07446 0.00007 0.00000 0.00215 0.00216 -2.07230 D91 -2.53234 0.00008 0.00000 0.00155 0.00155 -2.53079 D92 2.46272 0.00004 0.00000 0.00037 0.00037 2.46309 D93 -1.67676 0.00007 0.00000 -0.00085 -0.00086 -1.67762 D94 -3.09866 -0.00001 0.00000 -0.00039 -0.00041 -3.09906 D95 2.72665 -0.00001 0.00000 -0.00100 -0.00101 2.72564 D96 1.43852 -0.00005 0.00000 -0.00217 -0.00219 1.43633 D97 -2.70096 -0.00001 0.00000 -0.00339 -0.00342 -2.70438 D98 2.02375 0.00011 0.00000 0.00264 0.00264 2.02639 D99 -0.91060 0.00012 0.00000 0.00584 0.00585 -0.90475 D100 0.91021 -0.00012 0.00000 -0.00577 -0.00578 0.90443 D101 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00022 D102 -0.40819 -0.00009 0.00000 -0.00204 -0.00204 -0.41024 D103 1.38460 -0.00002 0.00000 0.00446 0.00446 1.38906 D104 -2.33662 0.00003 0.00000 -0.00702 -0.00702 -2.34364 D105 0.35476 -0.00003 0.00000 0.00150 0.00150 0.35626 D106 -0.05322 -0.00012 0.00000 -0.00054 -0.00054 -0.05376 D107 1.73958 -0.00005 0.00000 0.00596 0.00596 1.74554 D108 -1.98164 0.00000 0.00000 -0.00552 -0.00552 -1.98716 D109 2.02114 0.00001 0.00000 -0.00068 -0.00068 2.02046 D110 1.61316 -0.00008 0.00000 -0.00272 -0.00272 1.61044 D111 -2.87723 -0.00001 0.00000 0.00379 0.00379 -2.87345 D112 -0.31527 0.00004 0.00000 -0.00769 -0.00770 -0.32296 D113 -0.77948 0.00022 0.00000 0.01205 0.01202 -0.76745 D114 -1.18746 0.00012 0.00000 0.01001 0.00999 -1.17747 D115 0.60534 0.00020 0.00000 0.01652 0.01649 0.62183 D116 -3.11588 0.00025 0.00000 0.00504 0.00501 -3.11088 D117 0.00041 0.00000 0.00000 -0.00003 -0.00003 0.00038 D118 0.40883 0.00009 0.00000 0.00194 0.00194 0.41077 D119 -1.38415 0.00002 0.00000 -0.00456 -0.00456 -1.38871 D120 2.33677 -0.00003 0.00000 0.00706 0.00707 2.34384 D121 -0.35447 0.00003 0.00000 -0.00154 -0.00154 -0.35602 D122 0.05395 0.00012 0.00000 0.00043 0.00043 0.05438 D123 -1.73904 0.00005 0.00000 -0.00607 -0.00607 -1.74511 D124 1.98189 0.00000 0.00000 0.00556 0.00556 1.98745 D125 -2.02111 -0.00001 0.00000 0.00067 0.00067 -2.02043 D126 -1.61268 0.00008 0.00000 0.00264 0.00264 -1.61004 D127 2.87752 0.00001 0.00000 -0.00386 -0.00386 2.87366 D128 0.31526 -0.00003 0.00000 0.00777 0.00777 0.32303 D129 0.77953 -0.00022 0.00000 -0.01207 -0.01204 0.76749 D130 1.18795 -0.00013 0.00000 -0.01010 -0.01007 1.17788 D131 -0.60503 -0.00020 0.00000 -0.01660 -0.01657 -0.62160 D132 3.11589 -0.00024 0.00000 -0.00497 -0.00494 3.11095 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019674 0.001800 NO RMS Displacement 0.003926 0.001200 NO Predicted change in Energy=-8.196457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401727 0.000839 0.306220 2 1 0 -1.768721 0.000985 1.317688 3 6 0 -0.980596 1.208255 -0.236516 4 6 0 -0.982085 -1.207023 -0.236660 5 1 0 -0.849994 1.281609 -1.300441 6 1 0 -1.300806 2.125389 0.225799 7 1 0 -0.851493 -1.280388 -1.300588 8 1 0 -1.303402 -2.123843 0.225510 9 6 0 1.401144 -0.000955 -0.306717 10 1 0 1.767155 -0.001324 -1.318537 11 6 0 0.982191 1.206903 0.236644 12 6 0 0.980592 -1.208132 0.236898 13 1 0 0.852941 1.279871 1.300761 14 1 0 1.303270 2.123709 -0.225729 15 1 0 0.851044 -1.280652 1.301013 16 1 0 1.300472 -2.125499 -0.225187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.389161 2.119952 0.000000 4 C 1.389155 2.119925 2.415279 0.000000 5 H 2.127473 3.055922 1.074418 2.709680 0.000000 6 H 2.128465 2.433980 1.075827 3.379412 1.801279 7 H 2.127471 3.055912 2.709661 1.074420 2.561998 8 H 2.128488 2.433983 3.379431 1.075828 3.759150 9 C 2.869108 3.561846 2.672041 2.671945 2.774902 10 H 3.561131 4.410455 3.191236 3.191001 2.914741 11 C 2.672544 3.192242 2.019013 3.147926 2.392721 12 C 2.672426 3.191989 3.147905 2.019000 3.451560 13 H 2.776430 2.917010 2.393786 3.451903 3.109059 14 H 3.479447 4.040448 2.460532 4.039399 2.549644 15 H 2.776114 2.916512 3.451603 2.393788 4.028185 16 H 3.479308 4.040092 4.039470 2.460446 4.170018 6 7 8 9 10 6 H 0.000000 7 H 3.759130 0.000000 8 H 4.249233 1.801281 0.000000 9 C 3.479289 2.774726 3.479151 0.000000 10 H 4.039835 2.914386 4.039491 1.075984 0.000000 11 C 2.460855 3.451391 4.039546 1.389131 2.120040 12 C 4.039463 2.392827 2.460749 1.389121 2.120011 13 H 2.551289 4.028280 4.170282 2.127212 3.055809 14 H 2.642933 4.169677 5.004004 2.128458 2.434169 15 H 4.169851 3.109173 2.551336 2.127212 3.055811 16 H 5.004007 2.549833 2.642591 2.128490 2.434199 11 12 13 14 15 11 C 0.000000 12 C 2.415036 0.000000 13 H 1.074419 2.708922 0.000000 14 H 1.075831 3.379246 1.801397 0.000000 15 H 2.708876 1.074421 2.560524 3.758340 0.000000 16 H 3.379274 1.075829 3.758370 4.249208 1.801399 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 1.407467 0.000148 -0.278396 2 1 0 1.794433 0.000089 -1.282393 3 6 0 0.976270 1.207786 0.255876 4 6 0 0.976544 -1.207493 0.256076 5 1 0 0.824648 1.281227 1.317004 6 1 0 1.306039 2.124750 -0.200012 7 1 0 0.824859 -1.280771 1.317207 8 1 0 1.306497 -2.124483 -0.199627 9 6 0 -1.407000 -0.000228 0.278880 10 1 0 -1.792989 -0.000393 1.283248 11 6 0 -0.976755 1.207408 -0.256085 12 6 0 -0.976363 -1.207627 -0.256282 13 1 0 -0.826408 1.280289 -1.317433 14 1 0 -1.306474 2.124384 0.199824 15 1 0 -0.825791 -1.280234 -1.317619 16 1 0 -1.305797 -2.124824 0.199384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830546 4.0465741 2.4745806 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8270281334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619292369 A.U. after 9 cycles Convg = 0.7669D-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 -0.001213567 0.000000301 0.000459603 2 1 -0.000238639 0.000002438 -0.000109653 3 6 -0.000134272 -0.000510769 -0.000233957 4 6 -0.000134518 0.000507759 -0.000226718 5 1 0.000026951 -0.000022465 0.000102842 6 1 0.000418116 0.000222267 0.000168131 7 1 0.000031999 0.000021717 0.000105474 8 1 0.000411158 -0.000219684 0.000168127 9 6 0.001300854 -0.000000519 -0.000408388 10 1 0.000232497 0.000001737 0.000106403 11 6 0.000163601 -0.000522427 0.000199967 12 6 0.000158269 0.000517254 0.000196335 13 1 -0.000096020 0.000007959 -0.000108104 14 1 -0.000420146 0.000223084 -0.000153718 15 1 -0.000092033 -0.000008589 -0.000110379 16 1 -0.000414249 -0.000220064 -0.000155965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300854 RMS 0.000355540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211936 RMS 0.000081613 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02288 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03235 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04425 0.04871 0.04954 Eigenvalues --- 0.04969 0.05185 0.05788 0.05983 0.06118 Eigenvalues --- 0.06776 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10448 0.10543 0.12777 0.24732 0.24930 Eigenvalues --- 0.24969 0.26202 0.26943 0.27502 0.27953 Eigenvalues --- 0.28210 0.31689 0.32311 0.32464 0.33059 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 0.31401 -0.31393 0.23649 -0.23638 0.23554 R13 R24 R21 R18 R12 1 -0.23549 0.16364 -0.16346 0.16086 -0.16069 RFO step: Lambda0=6.490120941D-14 Lambda=-1.68623471D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069622 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R2 2.62513 -0.00004 0.00000 0.00031 0.00031 2.62544 R3 2.62512 -0.00004 0.00000 0.00031 0.00031 2.62543 R4 5.05038 0.00020 0.00000 0.00150 0.00150 5.05187 R5 5.05015 0.00020 0.00000 0.00153 0.00153 5.05168 R6 5.24669 0.00004 0.00000 -0.00060 -0.00060 5.24610 R7 5.24609 0.00004 0.00000 -0.00052 -0.00052 5.24558 R8 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R9 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R10 5.04943 0.00021 0.00000 0.00163 0.00163 5.05106 R11 3.81538 0.00007 0.00000 -0.00145 -0.00145 3.81393 R12 4.52360 -0.00009 0.00000 -0.00310 -0.00310 4.52050 R13 4.64973 -0.00006 0.00000 -0.00333 -0.00333 4.64640 R14 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R15 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R16 5.04924 0.00021 0.00000 0.00164 0.00164 5.05089 R17 3.81536 0.00007 0.00000 -0.00145 -0.00145 3.81391 R18 4.52360 -0.00009 0.00000 -0.00309 -0.00309 4.52051 R19 4.64957 -0.00005 0.00000 -0.00328 -0.00328 4.64629 R20 5.24380 0.00005 0.00000 -0.00014 -0.00014 5.24367 R21 4.52159 -0.00007 0.00000 -0.00270 -0.00270 4.51888 R22 4.65034 -0.00005 0.00000 -0.00328 -0.00328 4.64706 R23 5.24347 0.00005 0.00000 -0.00015 -0.00015 5.24332 R24 4.52179 -0.00007 0.00000 -0.00276 -0.00276 4.51903 R25 4.65014 -0.00005 0.00000 -0.00323 -0.00323 4.64691 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62508 -0.00004 0.00000 0.00031 0.00031 2.62539 R28 2.62506 -0.00004 0.00000 0.00031 0.00031 2.62537 R29 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R30 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 R31 2.03036 -0.00004 0.00000 -0.00017 -0.00016 2.03020 R32 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 A1 2.06071 0.00008 0.00000 0.00046 0.00046 2.06117 A2 2.06067 0.00008 0.00000 0.00047 0.00047 2.06115 A3 1.90567 0.00007 0.00000 0.00083 0.00083 1.90651 A4 1.90551 0.00007 0.00000 0.00085 0.00086 1.90636 A5 1.51095 0.00008 0.00000 0.00086 0.00086 1.51181 A6 1.51075 0.00008 0.00000 0.00089 0.00089 1.51164 A7 2.10770 -0.00020 0.00000 -0.00148 -0.00149 2.10621 A8 1.68386 -0.00016 0.00000 -0.00157 -0.00157 1.68228 A9 1.87048 -0.00013 0.00000 -0.00148 -0.00148 1.86900 A10 1.68379 -0.00016 0.00000 -0.00157 -0.00157 1.68222 A11 1.87049 -0.00013 0.00000 -0.00148 -0.00148 1.86901 A12 0.93764 -0.00011 0.00000 -0.00059 -0.00059 0.93705 A13 1.04002 -0.00008 0.00000 -0.00043 -0.00043 1.03960 A14 1.04000 -0.00008 0.00000 -0.00042 -0.00042 1.03957 A15 0.95857 -0.00005 0.00000 -0.00028 -0.00028 0.95829 A16 2.07495 0.00007 0.00000 -0.00010 -0.00010 2.07485 A17 2.07469 -0.00005 0.00000 0.00042 0.00042 2.07511 A18 1.45770 0.00016 0.00000 0.00158 0.00158 1.45928 A19 2.21812 0.00013 0.00000 0.00181 0.00181 2.21994 A20 1.98615 0.00002 0.00000 0.00003 0.00003 1.98617 A21 2.14215 -0.00006 0.00000 -0.00039 -0.00039 2.14177 A22 1.43650 -0.00008 0.00000 -0.00062 -0.00062 1.43588 A23 2.29479 -0.00015 0.00000 -0.00151 -0.00151 2.29328 A24 1.49724 -0.00011 0.00000 -0.00103 -0.00103 1.49620 A25 1.52800 -0.00013 0.00000 -0.00196 -0.00196 1.52603 A26 0.86014 -0.00001 0.00000 0.00007 0.00006 0.86021 A27 0.85148 -0.00002 0.00000 0.00027 0.00027 0.85175 A28 0.75990 0.00003 0.00000 0.00055 0.00055 0.76044 A29 2.07496 0.00007 0.00000 -0.00010 -0.00010 2.07485 A30 2.07473 -0.00005 0.00000 0.00042 0.00042 2.07515 A31 1.45777 0.00016 0.00000 0.00157 0.00157 1.45934 A32 2.21805 0.00013 0.00000 0.00182 0.00182 2.21987 A33 1.98615 0.00002 0.00000 0.00003 0.00003 1.98617 A34 2.14231 -0.00006 0.00000 -0.00042 -0.00042 2.14189 A35 1.43676 -0.00008 0.00000 -0.00066 -0.00066 1.43611 A36 2.29472 -0.00015 0.00000 -0.00149 -0.00149 2.29323 A37 1.49728 -0.00011 0.00000 -0.00102 -0.00102 1.49626 A38 1.52773 -0.00013 0.00000 -0.00192 -0.00192 1.52581 A39 0.86016 -0.00001 0.00000 0.00006 0.00006 0.86023 A40 0.85153 -0.00002 0.00000 0.00026 0.00026 0.85179 A41 0.75991 0.00003 0.00000 0.00054 0.00054 0.76045 A42 0.93793 -0.00011 0.00000 -0.00064 -0.00064 0.93729 A43 1.04076 -0.00010 0.00000 -0.00058 -0.00058 1.04018 A44 1.90505 0.00007 0.00000 0.00080 0.00080 1.90586 A45 1.68417 -0.00017 0.00000 -0.00162 -0.00162 1.68256 A46 1.04075 -0.00010 0.00000 -0.00058 -0.00058 1.04017 A47 1.90489 0.00007 0.00000 0.00083 0.00083 1.90571 A48 1.68426 -0.00017 0.00000 -0.00163 -0.00163 1.68263 A49 0.95971 -0.00008 0.00000 -0.00054 -0.00054 0.95918 A50 1.51012 0.00009 0.00000 0.00087 0.00087 1.51099 A51 1.87151 -0.00015 0.00000 -0.00166 -0.00166 1.86985 A52 1.50993 0.00009 0.00000 0.00089 0.00089 1.51082 A53 1.87150 -0.00015 0.00000 -0.00166 -0.00167 1.86983 A54 2.06090 0.00008 0.00000 0.00039 0.00039 2.06129 A55 2.06086 0.00008 0.00000 0.00040 0.00040 2.06127 A56 2.10742 -0.00020 0.00000 -0.00140 -0.00141 2.10602 A57 0.86028 -0.00002 0.00000 0.00002 0.00002 0.86030 A58 0.85133 -0.00002 0.00000 0.00028 0.00028 0.85160 A59 1.45737 0.00017 0.00000 0.00162 0.00162 1.45899 A60 2.29425 -0.00015 0.00000 -0.00151 -0.00151 2.29274 A61 0.75995 0.00003 0.00000 0.00053 0.00053 0.76047 A62 2.14362 -0.00008 0.00000 -0.00067 -0.00067 2.14295 A63 1.49656 -0.00010 0.00000 -0.00098 -0.00098 1.49558 A64 2.21756 0.00014 0.00000 0.00187 0.00188 2.21943 A65 1.43782 -0.00010 0.00000 -0.00088 -0.00088 1.43694 A66 1.52770 -0.00014 0.00000 -0.00198 -0.00198 1.52571 A67 2.07457 0.00010 0.00000 0.00004 0.00004 2.07461 A68 2.07471 -0.00005 0.00000 0.00043 0.00043 2.07515 A69 1.98634 0.00000 0.00000 -0.00002 -0.00002 1.98632 A70 0.86030 -0.00002 0.00000 0.00002 0.00002 0.86031 A71 0.85138 -0.00002 0.00000 0.00027 0.00027 0.85165 A72 1.45745 0.00017 0.00000 0.00161 0.00161 1.45907 A73 2.29422 -0.00015 0.00000 -0.00149 -0.00149 2.29272 A74 0.75995 0.00003 0.00000 0.00053 0.00053 0.76048 A75 2.14363 -0.00008 0.00000 -0.00066 -0.00066 2.14297 A76 1.49665 -0.00010 0.00000 -0.00097 -0.00097 1.49568 A77 2.21752 0.00014 0.00000 0.00187 0.00187 2.21939 A78 1.43796 -0.00010 0.00000 -0.00088 -0.00088 1.43708 A79 1.52746 -0.00013 0.00000 -0.00194 -0.00194 1.52551 A80 2.07458 0.00010 0.00000 0.00003 0.00003 2.07461 A81 2.07478 -0.00005 0.00000 0.00042 0.00042 2.07521 A82 1.98634 0.00000 0.00000 -0.00003 -0.00003 1.98632 D1 -2.87353 0.00001 0.00000 0.00010 0.00010 -2.87343 D2 -0.32281 0.00010 0.00000 0.00074 0.00074 -0.32208 D3 2.02147 0.00000 0.00000 0.00012 0.00012 2.02159 D4 1.61151 -0.00004 0.00000 -0.00025 -0.00025 1.61126 D5 0.62213 0.00009 0.00000 0.00172 0.00172 0.62385 D6 -3.11035 0.00018 0.00000 0.00236 0.00235 -3.10799 D7 -0.76606 0.00009 0.00000 0.00174 0.00174 -0.76433 D8 -1.17602 0.00004 0.00000 0.00137 0.00137 -1.17465 D9 1.38857 0.00000 0.00000 -0.00008 -0.00008 1.38849 D10 -2.34390 0.00009 0.00000 0.00056 0.00055 -2.34335 D11 0.00038 0.00000 0.00000 -0.00006 -0.00006 0.00031 D12 -0.40958 -0.00005 0.00000 -0.00043 -0.00043 -0.41001 D13 1.74513 -0.00004 0.00000 -0.00029 -0.00029 1.74484 D14 -1.98734 0.00004 0.00000 0.00035 0.00035 -1.98699 D15 0.35694 -0.00005 0.00000 -0.00027 -0.00027 0.35667 D16 -0.05301 -0.00009 0.00000 -0.00064 -0.00064 -0.05365 D17 2.87361 -0.00001 0.00000 -0.00009 -0.00009 2.87352 D18 0.32281 -0.00010 0.00000 -0.00071 -0.00071 0.32210 D19 -2.02145 0.00000 0.00000 -0.00012 -0.00012 -2.02157 D20 -1.61110 0.00004 0.00000 0.00021 0.00021 -1.61089 D21 -0.62204 -0.00009 0.00000 -0.00171 -0.00171 -0.62375 D22 3.11035 -0.00018 0.00000 -0.00233 -0.00233 3.10802 D23 0.76609 -0.00009 0.00000 -0.00174 -0.00174 0.76435 D24 1.17644 -0.00004 0.00000 -0.00141 -0.00141 1.17503 D25 -1.38835 0.00000 0.00000 0.00008 0.00008 -1.38827 D26 2.34404 -0.00009 0.00000 -0.00055 -0.00055 2.34349 D27 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00017 D28 0.41013 0.00005 0.00000 0.00037 0.00037 0.41051 D29 -1.74482 0.00004 0.00000 0.00028 0.00028 -1.74454 D30 1.98757 -0.00004 0.00000 -0.00035 -0.00035 1.98722 D31 -0.35669 0.00005 0.00000 0.00025 0.00025 -0.35645 D32 0.05366 0.00009 0.00000 0.00057 0.00057 0.05423 D33 -2.46243 -0.00003 0.00000 -0.00025 -0.00025 -2.46268 D34 -1.43559 0.00002 0.00000 0.00036 0.00036 -1.43523 D35 2.14269 0.00003 0.00000 -0.00002 -0.00003 2.14267 D36 -1.98999 0.00006 0.00000 0.00151 0.00151 -1.98848 D37 1.67848 -0.00007 0.00000 -0.00031 -0.00031 1.67817 D38 2.70532 -0.00001 0.00000 0.00029 0.00029 2.70562 D39 0.00042 0.00000 0.00000 -0.00009 -0.00009 0.00033 D40 2.15092 0.00003 0.00000 0.00144 0.00144 2.15236 D41 2.07300 -0.00005 0.00000 -0.00062 -0.00062 2.07237 D42 3.09984 0.00001 0.00000 -0.00002 -0.00002 3.09982 D43 0.39493 0.00002 0.00000 -0.00040 -0.00040 0.39453 D44 2.54544 0.00005 0.00000 0.00113 0.00113 2.54656 D45 2.53160 -0.00004 0.00000 -0.00056 -0.00056 2.53104 D46 -2.72475 0.00001 0.00000 0.00004 0.00004 -2.72470 D47 0.85354 0.00002 0.00000 -0.00034 -0.00034 0.85320 D48 3.00404 0.00005 0.00000 0.00119 0.00119 3.00523 D49 2.46248 0.00003 0.00000 0.00026 0.00026 2.46273 D50 1.43566 -0.00002 0.00000 -0.00035 -0.00035 1.43531 D51 -2.14302 -0.00003 0.00000 0.00006 0.00006 -2.14295 D52 1.98951 -0.00006 0.00000 -0.00145 -0.00145 1.98806 D53 -1.67842 0.00007 0.00000 0.00032 0.00032 -1.67811 D54 -2.70524 0.00001 0.00000 -0.00029 -0.00029 -2.70553 D55 -0.00073 0.00000 0.00000 0.00012 0.00012 -0.00060 D56 -2.15139 -0.00003 0.00000 -0.00139 -0.00139 -2.15278 D57 -2.07263 0.00005 0.00000 0.00059 0.00059 -2.07203 D58 -3.09944 -0.00001 0.00000 -0.00001 -0.00002 -3.09946 D59 -0.39493 -0.00002 0.00000 0.00040 0.00040 -0.39453 D60 -2.54560 -0.00005 0.00000 -0.00112 -0.00112 -2.54671 D61 -2.53119 0.00004 0.00000 0.00053 0.00053 -2.53066 D62 2.72518 -0.00001 0.00000 -0.00008 -0.00008 2.72510 D63 -0.85350 -0.00002 0.00000 0.00033 0.00033 -0.85316 D64 -3.00416 -0.00005 0.00000 -0.00118 -0.00118 -3.00534 D65 0.39426 0.00002 0.00000 -0.00028 -0.00028 0.39399 D66 0.85277 0.00003 0.00000 -0.00018 -0.00018 0.85259 D67 2.14173 0.00004 0.00000 0.00007 0.00007 2.14180 D68 -0.00073 0.00000 0.00000 0.00012 0.00012 -0.00060 D69 2.54529 0.00005 0.00000 0.00119 0.00119 2.54648 D70 3.00380 0.00005 0.00000 0.00129 0.00129 3.00509 D71 -1.99043 0.00007 0.00000 0.00154 0.00154 -1.98889 D72 2.15030 0.00003 0.00000 0.00159 0.00159 2.15189 D73 2.07272 -0.00004 0.00000 -0.00053 -0.00053 2.07218 D74 2.53123 -0.00004 0.00000 -0.00044 -0.00044 2.53079 D75 -2.46300 -0.00003 0.00000 -0.00018 -0.00018 -2.46319 D76 1.67773 -0.00006 0.00000 -0.00014 -0.00013 1.67759 D77 3.09949 0.00001 0.00000 0.00008 0.00008 3.09957 D78 -2.72519 0.00002 0.00000 0.00018 0.00018 -2.72501 D79 -1.43623 0.00003 0.00000 0.00043 0.00043 -1.43580 D80 2.70450 -0.00001 0.00000 0.00048 0.00048 2.70498 D81 -2.02605 -0.00007 0.00000 -0.00094 -0.00094 -2.02699 D82 -0.39426 -0.00002 0.00000 0.00028 0.00028 -0.39398 D83 -0.85275 -0.00003 0.00000 0.00018 0.00018 -0.85257 D84 -2.14205 -0.00004 0.00000 -0.00003 -0.00003 -2.14208 D85 0.00042 0.00000 0.00000 -0.00009 -0.00009 0.00033 D86 -2.54539 -0.00005 0.00000 -0.00119 -0.00119 -2.54658 D87 -3.00387 -0.00005 0.00000 -0.00129 -0.00129 -3.00517 D88 1.99001 -0.00006 0.00000 -0.00150 -0.00150 1.98851 D89 -2.15071 -0.00003 0.00000 -0.00156 -0.00156 -2.15227 D90 -2.07230 0.00004 0.00000 0.00049 0.00049 -2.07181 D91 -2.53079 0.00003 0.00000 0.00039 0.00039 -2.53040 D92 2.46309 0.00003 0.00000 0.00018 0.00018 2.46327 D93 -1.67762 0.00006 0.00000 0.00012 0.00012 -1.67750 D94 -3.09906 -0.00001 0.00000 -0.00012 -0.00012 -3.09918 D95 2.72564 -0.00002 0.00000 -0.00022 -0.00022 2.72542 D96 1.43633 -0.00003 0.00000 -0.00043 -0.00043 1.43590 D97 -2.70438 0.00001 0.00000 -0.00049 -0.00049 -2.70487 D98 2.02639 0.00007 0.00000 0.00091 0.00091 2.02730 D99 -0.90475 0.00004 0.00000 0.00060 0.00060 -0.90415 D100 0.90443 -0.00004 0.00000 -0.00056 -0.00056 0.90387 D101 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00017 D102 -0.41024 -0.00005 0.00000 -0.00032 -0.00032 -0.41055 D103 1.38906 0.00000 0.00000 -0.00017 -0.00017 1.38889 D104 -2.34364 0.00009 0.00000 0.00063 0.00063 -2.34301 D105 0.35626 -0.00004 0.00000 -0.00013 -0.00012 0.35614 D106 -0.05376 -0.00009 0.00000 -0.00049 -0.00049 -0.05425 D107 1.74554 -0.00005 0.00000 -0.00034 -0.00034 1.74520 D108 -1.98716 0.00005 0.00000 0.00046 0.00046 -1.98670 D109 2.02046 0.00000 0.00000 0.00013 0.00013 2.02059 D110 1.61044 -0.00004 0.00000 -0.00023 -0.00023 1.61021 D111 -2.87345 0.00000 0.00000 -0.00009 -0.00009 -2.87353 D112 -0.32296 0.00009 0.00000 0.00072 0.00072 -0.32225 D113 -0.76745 0.00009 0.00000 0.00197 0.00197 -0.76548 D114 -1.17747 0.00005 0.00000 0.00161 0.00161 -1.17587 D115 0.62183 0.00009 0.00000 0.00175 0.00175 0.62358 D116 -3.11088 0.00018 0.00000 0.00256 0.00256 -3.10832 D117 0.00038 0.00000 0.00000 -0.00006 -0.00006 0.00031 D118 0.41077 0.00005 0.00000 0.00027 0.00027 0.41104 D119 -1.38871 0.00000 0.00000 0.00013 0.00013 -1.38858 D120 2.34384 -0.00009 0.00000 -0.00064 -0.00063 2.34321 D121 -0.35602 0.00004 0.00000 0.00010 0.00010 -0.35592 D122 0.05438 0.00009 0.00000 0.00043 0.00043 0.05481 D123 -1.74511 0.00005 0.00000 0.00029 0.00029 -1.74481 D124 1.98745 -0.00005 0.00000 -0.00047 -0.00047 1.98698 D125 -2.02043 0.00000 0.00000 -0.00013 -0.00013 -2.02057 D126 -1.61004 0.00004 0.00000 0.00020 0.00020 -1.60984 D127 2.87366 0.00000 0.00000 0.00006 0.00006 2.87372 D128 0.32303 -0.00009 0.00000 -0.00070 -0.00070 0.32233 D129 0.76749 -0.00009 0.00000 -0.00198 -0.00198 0.76551 D130 1.17788 -0.00005 0.00000 -0.00165 -0.00164 1.17623 D131 -0.62160 -0.00009 0.00000 -0.00178 -0.00178 -0.62339 D132 3.11095 -0.00018 0.00000 -0.00255 -0.00255 3.10840 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003655 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-8.424167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403021 0.000846 0.306721 2 1 0 -1.770505 0.001009 1.317977 3 6 0 -0.980299 1.207886 -0.236033 4 6 0 -0.981792 -1.206656 -0.236153 5 1 0 -0.849307 1.280903 -1.299849 6 1 0 -1.298932 2.125700 0.226182 7 1 0 -0.850800 -1.279698 -1.299968 8 1 0 -1.301555 -2.124146 0.225924 9 6 0 1.402571 -0.000955 -0.307094 10 1 0 1.769089 -0.001309 -1.318696 11 6 0 0.981934 1.206558 0.236152 12 6 0 0.980343 -1.207797 0.236387 13 1 0 0.852049 1.279376 1.300115 14 1 0 1.301399 2.124025 -0.226181 15 1 0 0.850188 -1.280186 1.300348 16 1 0 1.298626 -2.125810 -0.225673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075957 0.000000 3 C 1.389324 2.120360 0.000000 4 C 1.389318 2.120340 2.414542 0.000000 5 H 2.127490 3.056100 1.074334 2.708681 0.000000 6 H 2.128926 2.434894 1.075895 3.379190 1.801281 7 H 2.127484 3.056092 2.708653 1.074335 2.560602 8 H 2.128946 2.434908 3.379208 1.075896 3.758573 9 C 2.871953 3.565006 2.672904 2.672814 2.774829 10 H 3.564305 4.413704 3.192718 3.192509 2.915548 11 C 2.673337 3.193683 2.018246 3.146886 2.391289 12 C 2.673235 3.193464 3.146875 2.018234 3.449821 13 H 2.776114 2.917591 2.392146 3.450137 3.107157 14 H 3.479333 4.040819 2.458771 4.038131 2.547381 15 H 2.775840 2.917157 3.449878 2.392153 4.025976 16 H 3.479225 4.040517 4.038210 2.458712 4.168113 6 7 8 9 10 6 H 0.000000 7 H 3.758549 0.000000 8 H 4.249846 1.801282 0.000000 9 C 3.479247 2.774646 3.479130 0.000000 10 H 4.040243 2.915210 4.039944 1.075953 0.000000 11 C 2.459120 3.449644 4.038318 1.389294 2.120403 12 C 4.038241 2.391368 2.459037 1.389285 2.120382 13 H 2.548787 4.026039 4.168436 2.127309 3.056025 14 H 2.639385 4.167771 5.002672 2.128926 2.435030 15 H 4.168046 3.107250 2.548854 2.127305 3.056027 16 H 5.002681 2.547557 2.639107 2.128953 2.435065 11 12 13 14 15 11 C 0.000000 12 C 2.414355 0.000000 13 H 1.074332 2.708136 0.000000 14 H 1.075898 3.379065 1.801367 0.000000 15 H 2.708093 1.074334 2.559563 3.757996 0.000000 16 H 3.379090 1.075897 3.758025 4.249837 1.801366 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 1.409004 0.000061 -0.277794 2 1 0 1.797214 -0.000008 -1.281276 3 6 0 0.975893 1.207354 0.256135 4 6 0 0.976013 -1.207189 0.256314 5 1 0 0.823086 1.280470 1.317030 6 1 0 1.304487 2.124976 -0.199438 7 1 0 0.823123 -1.280132 1.317210 8 1 0 1.304692 -2.124871 -0.199077 9 6 0 -1.408620 -0.000134 0.278178 10 1 0 -1.795871 -0.000256 1.282026 11 6 0 -0.976212 1.207127 -0.256314 12 6 0 -0.975987 -1.207227 -0.256489 13 1 0 -0.824427 1.279847 -1.317381 14 1 0 -1.304600 2.124787 0.199338 15 1 0 -0.824015 -1.279716 -1.317547 16 1 0 -1.304229 -2.125050 0.198937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852241 4.0451288 2.4744221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8288205247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619306431 A.U. after 8 cycles Convg = 0.5315D-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 -0.000713329 0.000001241 0.000317406 2 1 -0.000219558 0.000001683 -0.000098380 3 6 -0.000196221 -0.000412005 -0.000186725 4 6 -0.000196022 0.000408767 -0.000181739 5 1 -0.000032645 -0.000016340 0.000038134 6 1 0.000321979 0.000160899 0.000115088 7 1 -0.000029447 0.000015272 0.000039854 8 1 0.000316654 -0.000158832 0.000115723 9 6 0.000782432 0.000001057 -0.000279461 10 1 0.000221697 0.000000989 0.000097152 11 6 0.000207064 -0.000411281 0.000157822 12 6 0.000203682 0.000406417 0.000155816 13 1 -0.000019149 0.000003492 -0.000040245 14 1 -0.000317400 0.000159888 -0.000102923 15 1 -0.000016205 -0.000004076 -0.000041855 16 1 -0.000313533 -0.000157171 -0.000105667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782432 RMS 0.000246989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137830 RMS 0.000057821 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02286 0.01506 0.01737 0.01892 0.02044 Eigenvalues --- 0.02392 0.02639 0.03251 0.03704 0.04011 Eigenvalues --- 0.04075 0.04158 0.04204 0.04485 0.04954 Eigenvalues --- 0.04964 0.05181 0.05345 0.05789 0.05984 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10058 Eigenvalues --- 0.10349 0.10545 0.11533 0.24742 0.24934 Eigenvalues --- 0.24976 0.25987 0.26948 0.27512 0.27780 Eigenvalues --- 0.28211 0.31682 0.32315 0.32449 0.33060 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 0.31409 -0.31396 0.23645 -0.23626 0.23550 R13 R24 R21 R18 R12 1 -0.23537 0.16364 -0.16340 0.16085 -0.16061 RFO step: Lambda0=1.048851977D-12 Lambda=-2.58175084D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146278 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R2 2.62544 -0.00006 0.00000 0.00022 0.00022 2.62566 R3 2.62543 -0.00006 0.00000 0.00022 0.00022 2.62565 R4 5.05187 0.00013 0.00000 0.00411 0.00412 5.05599 R5 5.05168 0.00013 0.00000 0.00419 0.00420 5.05588 R6 5.24610 0.00003 0.00000 -0.00004 -0.00004 5.24605 R7 5.24558 0.00003 0.00000 0.00018 0.00018 5.24576 R8 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R9 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R10 5.05106 0.00014 0.00000 0.00447 0.00447 5.05553 R11 3.81393 0.00007 0.00000 -0.00069 -0.00069 3.81324 R12 4.52050 -0.00003 0.00000 -0.00400 -0.00401 4.51649 R13 4.64640 -0.00003 0.00000 -0.00584 -0.00585 4.64055 R14 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02999 R15 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R16 5.05089 0.00014 0.00000 0.00451 0.00452 5.05540 R17 3.81391 0.00007 0.00000 -0.00068 -0.00068 3.81323 R18 4.52051 -0.00003 0.00000 -0.00397 -0.00398 4.51654 R19 4.64629 -0.00003 0.00000 -0.00574 -0.00574 4.64055 R20 5.24367 0.00004 0.00000 0.00121 0.00122 5.24488 R21 4.51888 -0.00002 0.00000 -0.00304 -0.00305 4.51584 R22 4.64706 -0.00003 0.00000 -0.00587 -0.00588 4.64119 R23 5.24332 0.00004 0.00000 0.00124 0.00124 5.24456 R24 4.51903 -0.00002 0.00000 -0.00315 -0.00315 4.51588 R25 4.64691 -0.00003 0.00000 -0.00576 -0.00576 4.64114 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03312 R27 2.62539 -0.00006 0.00000 0.00023 0.00023 2.62562 R28 2.62537 -0.00006 0.00000 0.00024 0.00024 2.62561 R29 2.03019 -0.00002 0.00000 -0.00024 -0.00023 2.02996 R30 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R31 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02996 R32 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 A1 2.06117 0.00006 0.00000 0.00111 0.00111 2.06228 A2 2.06115 0.00006 0.00000 0.00112 0.00113 2.06227 A3 1.90651 0.00005 0.00000 0.00207 0.00207 1.90858 A4 1.90636 0.00005 0.00000 0.00212 0.00213 1.90849 A5 1.51181 0.00006 0.00000 0.00221 0.00221 1.51402 A6 1.51164 0.00006 0.00000 0.00227 0.00228 1.51391 A7 2.10621 -0.00013 0.00000 -0.00296 -0.00296 2.10325 A8 1.68228 -0.00011 0.00000 -0.00308 -0.00309 1.67920 A9 1.86900 -0.00009 0.00000 -0.00291 -0.00292 1.86608 A10 1.68222 -0.00011 0.00000 -0.00307 -0.00307 1.67915 A11 1.86901 -0.00009 0.00000 -0.00292 -0.00292 1.86609 A12 0.93705 -0.00009 0.00000 -0.00153 -0.00153 0.93552 A13 1.03960 -0.00007 0.00000 -0.00127 -0.00127 1.03832 A14 1.03957 -0.00007 0.00000 -0.00126 -0.00126 1.03831 A15 0.95829 -0.00005 0.00000 -0.00102 -0.00102 0.95727 A16 2.07485 0.00005 0.00000 -0.00021 -0.00021 2.07464 A17 2.07511 -0.00003 0.00000 0.00132 0.00132 2.07643 A18 1.45928 0.00011 0.00000 0.00309 0.00310 1.46238 A19 2.21994 0.00009 0.00000 0.00333 0.00333 2.22327 A20 1.98617 0.00001 0.00000 0.00004 0.00003 1.98621 A21 2.14177 -0.00004 0.00000 -0.00078 -0.00078 2.14098 A22 1.43588 -0.00004 0.00000 -0.00092 -0.00092 1.43496 A23 2.29328 -0.00012 0.00000 -0.00398 -0.00399 2.28929 A24 1.49620 -0.00008 0.00000 -0.00250 -0.00250 1.49371 A25 1.52603 -0.00010 0.00000 -0.00477 -0.00477 1.52126 A26 0.86021 -0.00001 0.00000 -0.00026 -0.00026 0.85995 A27 0.85175 -0.00002 0.00000 0.00036 0.00036 0.85210 A28 0.76044 0.00001 0.00000 0.00086 0.00086 0.76131 A29 2.07485 0.00005 0.00000 -0.00022 -0.00022 2.07463 A30 2.07515 -0.00003 0.00000 0.00131 0.00132 2.07646 A31 1.45934 0.00011 0.00000 0.00308 0.00308 1.46242 A32 2.21987 0.00008 0.00000 0.00335 0.00335 2.22322 A33 1.98617 0.00001 0.00000 0.00004 0.00003 1.98621 A34 2.14189 -0.00004 0.00000 -0.00086 -0.00086 2.14103 A35 1.43611 -0.00005 0.00000 -0.00102 -0.00101 1.43509 A36 2.29323 -0.00012 0.00000 -0.00393 -0.00393 2.28930 A37 1.49626 -0.00008 0.00000 -0.00247 -0.00247 1.49379 A38 1.52581 -0.00010 0.00000 -0.00467 -0.00467 1.52114 A39 0.86023 -0.00001 0.00000 -0.00027 -0.00027 0.85996 A40 0.85179 -0.00002 0.00000 0.00034 0.00034 0.85213 A41 0.76045 0.00001 0.00000 0.00085 0.00085 0.76130 A42 0.93729 -0.00009 0.00000 -0.00167 -0.00167 0.93562 A43 1.04018 -0.00008 0.00000 -0.00164 -0.00165 1.03854 A44 1.90586 0.00005 0.00000 0.00205 0.00206 1.90791 A45 1.68256 -0.00012 0.00000 -0.00320 -0.00320 1.67935 A46 1.04017 -0.00008 0.00000 -0.00164 -0.00164 1.03853 A47 1.90571 0.00005 0.00000 0.00211 0.00211 1.90782 A48 1.68263 -0.00012 0.00000 -0.00323 -0.00323 1.67940 A49 0.95918 -0.00007 0.00000 -0.00162 -0.00163 0.95755 A50 1.51099 0.00006 0.00000 0.00228 0.00228 1.51326 A51 1.86985 -0.00010 0.00000 -0.00339 -0.00339 1.86645 A52 1.51082 0.00006 0.00000 0.00233 0.00234 1.51316 A53 1.86983 -0.00010 0.00000 -0.00339 -0.00339 1.86644 A54 2.06129 0.00006 0.00000 0.00091 0.00091 2.06220 A55 2.06127 0.00006 0.00000 0.00092 0.00093 2.06219 A56 2.10602 -0.00014 0.00000 -0.00272 -0.00272 2.10330 A57 0.86030 -0.00002 0.00000 -0.00034 -0.00034 0.85996 A58 0.85160 -0.00002 0.00000 0.00040 0.00040 0.85200 A59 1.45899 0.00012 0.00000 0.00322 0.00322 1.46222 A60 2.29274 -0.00012 0.00000 -0.00390 -0.00390 2.28883 A61 0.76047 0.00002 0.00000 0.00080 0.00080 0.76127 A62 2.14295 -0.00005 0.00000 -0.00147 -0.00147 2.14148 A63 1.49558 -0.00007 0.00000 -0.00234 -0.00234 1.49324 A64 2.21943 0.00009 0.00000 0.00351 0.00351 2.22295 A65 1.43694 -0.00006 0.00000 -0.00151 -0.00150 1.43544 A66 1.52571 -0.00010 0.00000 -0.00476 -0.00476 1.52096 A67 2.07461 0.00007 0.00000 0.00000 0.00000 2.07460 A68 2.07515 -0.00003 0.00000 0.00132 0.00133 2.07647 A69 1.98632 0.00000 0.00000 0.00002 0.00001 1.98633 A70 0.86031 -0.00002 0.00000 -0.00034 -0.00034 0.85997 A71 0.85165 -0.00002 0.00000 0.00038 0.00038 0.85203 A72 1.45907 0.00012 0.00000 0.00319 0.00319 1.46226 A73 2.29272 -0.00012 0.00000 -0.00386 -0.00386 2.28886 A74 0.76048 0.00001 0.00000 0.00080 0.00080 0.76127 A75 2.14297 -0.00005 0.00000 -0.00145 -0.00145 2.14152 A76 1.49568 -0.00007 0.00000 -0.00234 -0.00233 1.49335 A77 2.21939 0.00009 0.00000 0.00351 0.00351 2.22290 A78 1.43708 -0.00006 0.00000 -0.00152 -0.00152 1.43556 A79 1.52551 -0.00010 0.00000 -0.00465 -0.00466 1.52086 A80 2.07461 0.00007 0.00000 -0.00001 -0.00001 2.07460 A81 2.07521 -0.00003 0.00000 0.00129 0.00130 2.07650 A82 1.98632 0.00000 0.00000 0.00002 0.00001 1.98632 D1 -2.87343 0.00002 0.00000 0.00092 0.00092 -2.87250 D2 -0.32208 0.00008 0.00000 0.00303 0.00302 -0.31905 D3 2.02159 0.00001 0.00000 0.00078 0.00078 2.02237 D4 1.61126 -0.00002 0.00000 -0.00002 -0.00002 1.61125 D5 0.62385 0.00006 0.00000 0.00295 0.00295 0.62679 D6 -3.10799 0.00013 0.00000 0.00505 0.00505 -3.10294 D7 -0.76433 0.00005 0.00000 0.00281 0.00281 -0.76152 D8 -1.17465 0.00002 0.00000 0.00201 0.00200 -1.17264 D9 1.38849 0.00001 0.00000 -0.00004 -0.00004 1.38844 D10 -2.34335 0.00008 0.00000 0.00206 0.00206 -2.34129 D11 0.00031 0.00000 0.00000 -0.00018 -0.00018 0.00013 D12 -0.41001 -0.00003 0.00000 -0.00098 -0.00099 -0.41099 D13 1.74484 -0.00002 0.00000 -0.00053 -0.00053 1.74432 D14 -1.98699 0.00004 0.00000 0.00158 0.00158 -1.98542 D15 0.35667 -0.00003 0.00000 -0.00067 -0.00067 0.35600 D16 -0.05365 -0.00006 0.00000 -0.00147 -0.00147 -0.05512 D17 2.87352 -0.00002 0.00000 -0.00091 -0.00091 2.87261 D18 0.32210 -0.00008 0.00000 -0.00298 -0.00298 0.31912 D19 -2.02157 -0.00001 0.00000 -0.00079 -0.00079 -2.02235 D20 -1.61089 0.00002 0.00000 -0.00010 -0.00010 -1.61099 D21 -0.62375 -0.00006 0.00000 -0.00294 -0.00294 -0.62668 D22 3.10802 -0.00012 0.00000 -0.00501 -0.00500 3.10301 D23 0.76435 -0.00005 0.00000 -0.00282 -0.00281 0.76154 D24 1.17503 -0.00002 0.00000 -0.00213 -0.00213 1.17290 D25 -1.38827 -0.00001 0.00000 0.00001 0.00001 -1.38826 D26 2.34349 -0.00007 0.00000 -0.00206 -0.00206 2.34144 D27 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00004 D28 0.41051 0.00003 0.00000 0.00082 0.00082 0.41132 D29 -1.74454 0.00002 0.00000 0.00047 0.00046 -1.74408 D30 1.98722 -0.00004 0.00000 -0.00160 -0.00160 1.98562 D31 -0.35645 0.00003 0.00000 0.00059 0.00059 -0.35586 D32 0.05423 0.00006 0.00000 0.00127 0.00127 0.05550 D33 -2.46268 -0.00002 0.00000 -0.00031 -0.00031 -2.46299 D34 -1.43523 0.00002 0.00000 0.00080 0.00080 -1.43443 D35 2.14267 0.00003 0.00000 0.00024 0.00024 2.14291 D36 -1.98848 0.00005 0.00000 0.00352 0.00351 -1.98497 D37 1.67817 -0.00005 0.00000 -0.00082 -0.00081 1.67736 D38 2.70562 -0.00001 0.00000 0.00029 0.00030 2.70591 D39 0.00033 0.00000 0.00000 -0.00026 -0.00026 0.00007 D40 2.15236 0.00002 0.00000 0.00302 0.00301 2.15538 D41 2.07237 -0.00003 0.00000 -0.00123 -0.00123 2.07114 D42 3.09982 0.00001 0.00000 -0.00012 -0.00012 3.09970 D43 0.39453 0.00002 0.00000 -0.00068 -0.00068 0.39385 D44 2.54656 0.00004 0.00000 0.00260 0.00259 2.54916 D45 2.53104 -0.00003 0.00000 -0.00106 -0.00106 2.52997 D46 -2.72470 0.00001 0.00000 0.00005 0.00005 -2.72465 D47 0.85320 0.00002 0.00000 -0.00051 -0.00051 0.85269 D48 3.00523 0.00005 0.00000 0.00277 0.00277 3.00799 D49 2.46273 0.00002 0.00000 0.00032 0.00032 2.46305 D50 1.43531 -0.00002 0.00000 -0.00080 -0.00080 1.43451 D51 -2.14295 -0.00003 0.00000 -0.00014 -0.00014 -2.14309 D52 1.98806 -0.00005 0.00000 -0.00336 -0.00336 1.98470 D53 -1.67811 0.00005 0.00000 0.00081 0.00081 -1.67729 D54 -2.70553 0.00001 0.00000 -0.00030 -0.00031 -2.70584 D55 -0.00060 0.00000 0.00000 0.00035 0.00035 -0.00025 D56 -2.15278 -0.00002 0.00000 -0.00287 -0.00287 -2.15565 D57 -2.07203 0.00003 0.00000 0.00114 0.00114 -2.07090 D58 -3.09946 -0.00001 0.00000 0.00002 0.00002 -3.09944 D59 -0.39453 -0.00002 0.00000 0.00068 0.00068 -0.39385 D60 -2.54671 -0.00004 0.00000 -0.00255 -0.00254 -2.54925 D61 -2.53066 0.00002 0.00000 0.00095 0.00095 -2.52971 D62 2.72510 -0.00002 0.00000 -0.00016 -0.00017 2.72493 D63 -0.85316 -0.00002 0.00000 0.00049 0.00050 -0.85267 D64 -3.00534 -0.00005 0.00000 -0.00273 -0.00272 -3.00807 D65 0.39399 0.00002 0.00000 -0.00032 -0.00032 0.39367 D66 0.85259 0.00003 0.00000 -0.00007 -0.00007 0.85252 D67 2.14180 0.00003 0.00000 0.00057 0.00056 2.14236 D68 -0.00060 0.00000 0.00000 0.00035 0.00035 -0.00025 D69 2.54648 0.00004 0.00000 0.00279 0.00279 2.54927 D70 3.00509 0.00005 0.00000 0.00304 0.00303 3.00812 D71 -1.98889 0.00005 0.00000 0.00368 0.00367 -1.98522 D72 2.15189 0.00002 0.00000 0.00347 0.00346 2.15535 D73 2.07218 -0.00003 0.00000 -0.00102 -0.00103 2.07116 D74 2.53079 -0.00002 0.00000 -0.00078 -0.00078 2.53001 D75 -2.46319 -0.00002 0.00000 -0.00014 -0.00014 -2.46333 D76 1.67759 -0.00004 0.00000 -0.00035 -0.00035 1.67724 D77 3.09957 0.00001 0.00000 0.00015 0.00015 3.09972 D78 -2.72501 0.00002 0.00000 0.00040 0.00040 -2.72461 D79 -1.43580 0.00002 0.00000 0.00103 0.00104 -1.43477 D80 2.70498 -0.00001 0.00000 0.00082 0.00083 2.70581 D81 -2.02699 -0.00005 0.00000 -0.00200 -0.00200 -2.02899 D82 -0.39398 -0.00002 0.00000 0.00032 0.00032 -0.39367 D83 -0.85257 -0.00003 0.00000 0.00007 0.00007 -0.85250 D84 -2.14208 -0.00003 0.00000 -0.00046 -0.00046 -2.14254 D85 0.00033 0.00000 0.00000 -0.00026 -0.00026 0.00007 D86 -2.54658 -0.00004 0.00000 -0.00279 -0.00278 -2.54937 D87 -3.00517 -0.00005 0.00000 -0.00304 -0.00303 -3.00820 D88 1.98851 -0.00005 0.00000 -0.00357 -0.00356 1.98495 D89 -2.15227 -0.00002 0.00000 -0.00337 -0.00336 -2.15563 D90 -2.07181 0.00003 0.00000 0.00089 0.00089 -2.07092 D91 -2.53040 0.00002 0.00000 0.00065 0.00065 -2.52975 D92 2.46327 0.00002 0.00000 0.00012 0.00012 2.46339 D93 -1.67750 0.00004 0.00000 0.00032 0.00031 -1.67719 D94 -3.09918 -0.00001 0.00000 -0.00028 -0.00028 -3.09946 D95 2.72542 -0.00002 0.00000 -0.00052 -0.00053 2.72489 D96 1.43590 -0.00002 0.00000 -0.00105 -0.00105 1.43485 D97 -2.70487 0.00001 0.00000 -0.00085 -0.00086 -2.70573 D98 2.02730 0.00005 0.00000 0.00190 0.00190 2.02920 D99 -0.90415 0.00003 0.00000 0.00115 0.00115 -0.90300 D100 0.90387 -0.00003 0.00000 -0.00106 -0.00106 0.90281 D101 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00004 D102 -0.41055 -0.00003 0.00000 -0.00066 -0.00066 -0.41121 D103 1.38889 0.00001 0.00000 -0.00025 -0.00025 1.38864 D104 -2.34301 0.00007 0.00000 0.00220 0.00219 -2.34082 D105 0.35614 -0.00003 0.00000 -0.00027 -0.00027 0.35587 D106 -0.05425 -0.00006 0.00000 -0.00106 -0.00106 -0.05531 D107 1.74520 -0.00002 0.00000 -0.00065 -0.00065 1.74455 D108 -1.98670 0.00004 0.00000 0.00179 0.00179 -1.98491 D109 2.02059 0.00001 0.00000 0.00091 0.00092 2.02151 D110 1.61021 -0.00002 0.00000 0.00012 0.00012 1.61033 D111 -2.87353 0.00001 0.00000 0.00053 0.00053 -2.87300 D112 -0.32225 0.00008 0.00000 0.00298 0.00297 -0.31927 D113 -0.76548 0.00006 0.00000 0.00348 0.00348 -0.76201 D114 -1.17587 0.00002 0.00000 0.00269 0.00268 -1.17319 D115 0.62358 0.00006 0.00000 0.00310 0.00309 0.62667 D116 -3.10832 0.00013 0.00000 0.00554 0.00553 -3.10279 D117 0.00031 0.00000 0.00000 -0.00018 -0.00018 0.00013 D118 0.41104 0.00003 0.00000 0.00050 0.00051 0.41154 D119 -1.38858 -0.00001 0.00000 0.00013 0.00013 -1.38846 D120 2.34321 -0.00007 0.00000 -0.00223 -0.00223 2.34098 D121 -0.35592 0.00003 0.00000 0.00020 0.00020 -0.35572 D122 0.05481 0.00006 0.00000 0.00089 0.00089 0.05569 D123 -1.74481 0.00002 0.00000 0.00051 0.00051 -1.74430 D124 1.98698 -0.00004 0.00000 -0.00184 -0.00184 1.98513 D125 -2.02057 -0.00001 0.00000 -0.00092 -0.00093 -2.02149 D126 -1.60984 0.00002 0.00000 -0.00023 -0.00023 -1.61008 D127 2.87372 -0.00001 0.00000 -0.00061 -0.00061 2.87311 D128 0.32233 -0.00008 0.00000 -0.00297 -0.00297 0.31936 D129 0.76551 -0.00006 0.00000 -0.00349 -0.00349 0.76202 D130 1.17623 -0.00003 0.00000 -0.00280 -0.00280 1.17344 D131 -0.62339 -0.00006 0.00000 -0.00318 -0.00318 -0.62656 D132 3.10840 -0.00013 0.00000 -0.00554 -0.00553 3.10287 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008852 0.001800 NO RMS Displacement 0.001464 0.001200 NO Predicted change in Energy=-1.291202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405793 0.000863 0.307749 2 1 0 -1.774736 0.001068 1.318393 3 6 0 -0.980285 1.206964 -0.235209 4 6 0 -0.981792 -1.205740 -0.235261 5 1 0 -0.848715 1.279171 -1.298896 6 1 0 -1.294937 2.126351 0.226814 7 1 0 -0.850218 -1.278021 -1.298941 8 1 0 -1.297627 -2.124773 0.226657 9 6 0 1.405664 -0.000951 -0.307780 10 1 0 1.773773 -0.001271 -1.318730 11 6 0 0.981979 1.205717 0.235289 12 6 0 0.980409 -1.206978 0.235471 13 1 0 0.850923 1.278090 1.299015 14 1 0 1.297447 2.124685 -0.227003 15 1 0 0.849163 -1.278984 1.299199 16 1 0 1.294730 -2.126446 -0.226611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.389439 2.121088 0.000000 4 C 1.389434 2.121080 2.412705 0.000000 5 H 2.127373 3.056347 1.074223 2.706254 0.000000 6 H 2.129915 2.436920 1.075984 3.378520 1.801282 7 H 2.127360 3.056344 2.706214 1.074222 2.557192 8 H 2.129931 2.436949 3.378535 1.075984 3.757083 9 C 2.878049 3.572027 2.675271 2.675205 2.775472 10 H 3.571426 4.421124 3.196668 3.196528 2.918453 11 C 2.675514 3.197462 2.017882 3.145304 2.389677 12 C 2.675456 3.197329 3.145310 2.017876 3.446870 13 H 2.776092 2.919802 2.390026 3.447065 3.104499 14 H 3.479093 4.041820 2.455675 4.035682 2.543592 15 H 2.775934 2.919545 3.446915 2.390048 4.022070 16 H 3.479053 4.041654 4.035764 2.455673 4.164418 6 7 8 9 10 6 H 0.000000 7 H 3.757053 0.000000 8 H 4.251125 1.801282 0.000000 9 C 3.479144 2.775304 3.479083 0.000000 10 H 4.041344 2.918187 4.041161 1.075883 0.000000 11 C 2.456010 3.446703 4.035943 1.389417 2.121022 12 C 4.035884 2.389699 2.455987 1.389412 2.121013 13 H 2.544382 4.022059 4.164816 2.127316 3.056306 14 H 2.631807 4.164124 4.999811 2.129921 2.436892 15 H 4.164550 3.104550 2.544486 2.127309 3.056306 16 H 4.999825 2.543722 2.631686 2.129935 2.436919 11 12 13 14 15 11 C 0.000000 12 C 2.412696 0.000000 13 H 1.074210 2.706189 0.000000 14 H 1.075982 3.378517 1.801344 0.000000 15 H 2.706157 1.074211 2.557075 3.757022 0.000000 16 H 3.378531 1.075982 3.757042 4.251132 1.801338 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 1.412205 -0.000090 -0.276904 2 1 0 1.803158 -0.000167 -1.279239 3 6 0 0.975753 1.206318 0.256603 4 6 0 0.975605 -1.206386 0.256721 5 1 0 0.821006 1.278646 1.317158 6 1 0 1.301063 2.125476 -0.198442 7 1 0 0.820755 -1.278546 1.317271 8 1 0 1.300834 -2.125649 -0.198168 9 6 0 -1.412039 0.000040 0.277002 10 1 0 -1.802166 0.000001 1.279661 11 6 0 -0.975754 1.206401 -0.256689 12 6 0 -0.975834 -1.206294 -0.256803 13 1 0 -0.821421 1.278654 -1.317296 14 1 0 -1.300626 2.125599 0.198582 15 1 0 -0.821410 -1.278420 -1.317407 16 1 0 -1.300814 -2.125533 0.198307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903346 4.0396568 2.4734410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8165352448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619320330 A.U. after 9 cycles Convg = 0.4540D-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 0.000164797 0.000001714 0.000127456 2 1 -0.000128651 0.000000377 -0.000048482 3 6 -0.000195642 -0.000086024 -0.000152090 4 6 -0.000194997 0.000083172 -0.000151238 5 1 -0.000094964 -0.000005824 -0.000043217 6 1 0.000072034 0.000041761 0.000025640 7 1 -0.000095213 0.000004191 -0.000043463 8 1 0.000070740 -0.000040206 0.000027253 9 6 -0.000142930 0.000002891 -0.000146948 10 1 0.000148439 0.000000147 0.000052922 11 6 0.000172619 -0.000084737 0.000139804 12 6 0.000173112 0.000081399 0.000140574 13 1 0.000081446 0.000004009 0.000051257 14 1 -0.000056044 0.000039473 -0.000013668 15 1 0.000081756 -0.000004504 0.000050564 16 1 -0.000056502 -0.000037839 -0.000016365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195642 RMS 0.000096159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053405 RMS 0.000014995 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02283 0.00890 0.01730 0.01888 0.01974 Eigenvalues --- 0.02067 0.02396 0.03249 0.03705 0.03947 Eigenvalues --- 0.04007 0.04157 0.04194 0.04494 0.04953 Eigenvalues --- 0.04954 0.05174 0.05266 0.05790 0.05984 Eigenvalues --- 0.06113 0.06820 0.06849 0.09642 0.10045 Eigenvalues --- 0.10327 0.10549 0.11418 0.24764 0.24943 Eigenvalues --- 0.24999 0.25912 0.26965 0.27541 0.27748 Eigenvalues --- 0.28219 0.31672 0.32324 0.32433 0.33063 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 0.31416 -0.31404 0.23630 -0.23607 0.23535 R13 R24 R21 R18 R12 1 -0.23519 0.16358 -0.16332 0.16075 -0.16048 RFO step: Lambda0=1.377141456D-12 Lambda=-2.54905523D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037848 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R3 2.62565 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R4 5.05599 0.00001 0.00000 0.00248 0.00248 5.05847 R5 5.05588 0.00001 0.00000 0.00249 0.00249 5.05837 R6 5.24605 0.00002 0.00000 0.00172 0.00172 5.24777 R7 5.24576 0.00002 0.00000 0.00177 0.00177 5.24753 R8 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R9 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 R10 5.05553 0.00001 0.00000 0.00258 0.00258 5.05811 R11 3.81324 0.00004 0.00000 0.00390 0.00390 3.81714 R12 4.51649 0.00005 0.00000 0.00299 0.00299 4.51949 R13 4.64055 0.00001 0.00000 0.00216 0.00216 4.64271 R14 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R15 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 R16 5.05540 0.00001 0.00000 0.00260 0.00260 5.05801 R17 3.81323 0.00004 0.00000 0.00391 0.00391 3.81714 R18 4.51654 0.00005 0.00000 0.00300 0.00300 4.51953 R19 4.64055 0.00001 0.00000 0.00216 0.00216 4.64271 R20 5.24488 0.00002 0.00000 0.00200 0.00200 5.24688 R21 4.51584 0.00005 0.00000 0.00316 0.00316 4.51900 R22 4.64119 0.00001 0.00000 0.00206 0.00206 4.64324 R23 5.24456 0.00002 0.00000 0.00205 0.00205 5.24661 R24 4.51588 0.00005 0.00000 0.00316 0.00316 4.51903 R25 4.64114 0.00001 0.00000 0.00208 0.00208 4.64322 R26 2.03312 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62562 -0.00002 0.00000 -0.00019 -0.00019 2.62542 R28 2.62561 -0.00002 0.00000 -0.00019 -0.00019 2.62542 R29 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R30 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R31 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 R32 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 A1 2.06228 0.00001 0.00000 0.00023 0.00023 2.06251 A2 2.06227 0.00001 0.00000 0.00023 0.00023 2.06251 A3 1.90858 0.00001 0.00000 0.00034 0.00034 1.90892 A4 1.90849 0.00001 0.00000 0.00035 0.00035 1.90884 A5 1.51402 0.00001 0.00000 0.00049 0.00049 1.51451 A6 1.51391 0.00001 0.00000 0.00050 0.00050 1.51442 A7 2.10325 -0.00001 0.00000 -0.00003 -0.00003 2.10322 A8 1.67920 0.00000 0.00000 0.00004 0.00004 1.67924 A9 1.86608 0.00000 0.00000 0.00008 0.00008 1.86616 A10 1.67915 0.00000 0.00000 0.00005 0.00005 1.67920 A11 1.86609 0.00000 0.00000 0.00008 0.00008 1.86617 A12 0.93552 -0.00001 0.00000 -0.00057 -0.00057 0.93495 A13 1.03832 -0.00001 0.00000 -0.00058 -0.00058 1.03774 A14 1.03831 -0.00001 0.00000 -0.00058 -0.00058 1.03773 A15 0.95727 -0.00002 0.00000 -0.00052 -0.00052 0.95674 A16 2.07464 0.00000 0.00000 0.00016 0.00016 2.07481 A17 2.07643 0.00000 0.00000 0.00045 0.00045 2.07688 A18 1.46238 0.00000 0.00000 -0.00004 -0.00004 1.46234 A19 2.22327 0.00000 0.00000 -0.00052 -0.00052 2.22274 A20 1.98621 0.00000 0.00000 0.00021 0.00021 1.98642 A21 2.14098 0.00001 0.00000 -0.00048 -0.00048 2.14050 A22 1.43496 0.00001 0.00000 0.00002 0.00002 1.43499 A23 2.28929 -0.00003 0.00000 -0.00119 -0.00119 2.28811 A24 1.49371 -0.00001 0.00000 -0.00053 -0.00053 1.49318 A25 1.52126 -0.00002 0.00000 -0.00089 -0.00089 1.52037 A26 0.85995 -0.00001 0.00000 -0.00052 -0.00052 0.85943 A27 0.85210 0.00000 0.00000 -0.00038 -0.00038 0.85173 A28 0.76131 0.00000 0.00000 -0.00038 -0.00038 0.76092 A29 2.07463 0.00000 0.00000 0.00016 0.00016 2.07479 A30 2.07646 0.00000 0.00000 0.00044 0.00044 2.07690 A31 1.46242 0.00000 0.00000 -0.00004 -0.00004 1.46238 A32 2.22322 0.00000 0.00000 -0.00052 -0.00052 2.22271 A33 1.98621 0.00000 0.00000 0.00021 0.00021 1.98642 A34 2.14103 0.00001 0.00000 -0.00049 -0.00049 2.14054 A35 1.43509 0.00001 0.00000 0.00000 0.00000 1.43509 A36 2.28930 -0.00003 0.00000 -0.00118 -0.00118 2.28812 A37 1.49379 -0.00001 0.00000 -0.00054 -0.00054 1.49326 A38 1.52114 -0.00002 0.00000 -0.00086 -0.00086 1.52028 A39 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A40 0.85213 0.00000 0.00000 -0.00038 -0.00038 0.85174 A41 0.76130 0.00000 0.00000 -0.00038 -0.00038 0.76092 A42 0.93562 -0.00001 0.00000 -0.00061 -0.00061 0.93501 A43 1.03854 -0.00002 0.00000 -0.00066 -0.00066 1.03788 A44 1.90791 0.00002 0.00000 0.00040 0.00040 1.90831 A45 1.67935 -0.00001 0.00000 0.00000 0.00000 1.67936 A46 1.03853 -0.00002 0.00000 -0.00065 -0.00065 1.03787 A47 1.90782 0.00002 0.00000 0.00041 0.00041 1.90823 A48 1.67940 -0.00001 0.00000 0.00000 0.00000 1.67939 A49 0.95755 -0.00002 0.00000 -0.00063 -0.00063 0.95692 A50 1.51326 0.00002 0.00000 0.00057 0.00057 1.51383 A51 1.86645 -0.00001 0.00000 -0.00002 -0.00002 1.86643 A52 1.51316 0.00002 0.00000 0.00058 0.00058 1.51374 A53 1.86644 -0.00001 0.00000 -0.00002 -0.00002 1.86642 A54 2.06220 0.00001 0.00000 0.00021 0.00021 2.06241 A55 2.06219 0.00001 0.00000 0.00021 0.00021 2.06240 A56 2.10330 -0.00001 0.00000 0.00000 0.00000 2.10330 A57 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A58 0.85200 0.00000 0.00000 -0.00036 -0.00036 0.85165 A59 1.46222 0.00001 0.00000 0.00000 0.00000 1.46221 A60 2.28883 -0.00002 0.00000 -0.00111 -0.00111 2.28772 A61 0.76127 0.00000 0.00000 -0.00039 -0.00039 0.76088 A62 2.14148 0.00000 0.00000 -0.00060 -0.00060 2.14087 A63 1.49324 -0.00001 0.00000 -0.00045 -0.00045 1.49279 A64 2.22295 0.00000 0.00000 -0.00046 -0.00046 2.22249 A65 1.43544 0.00001 0.00000 -0.00008 -0.00008 1.43536 A66 1.52096 -0.00002 0.00000 -0.00084 -0.00084 1.52012 A67 2.07460 0.00000 0.00000 0.00017 0.00017 2.07477 A68 2.07647 0.00000 0.00000 0.00042 0.00042 2.07690 A69 1.98633 0.00000 0.00000 0.00022 0.00021 1.98655 A70 0.85997 -0.00001 0.00000 -0.00052 -0.00052 0.85945 A71 0.85203 0.00000 0.00000 -0.00036 -0.00036 0.85167 A72 1.46226 0.00000 0.00000 -0.00001 -0.00001 1.46225 A73 2.28886 -0.00002 0.00000 -0.00111 -0.00111 2.28775 A74 0.76127 0.00000 0.00000 -0.00039 -0.00039 0.76088 A75 2.14152 0.00000 0.00000 -0.00061 -0.00061 2.14091 A76 1.49335 -0.00001 0.00000 -0.00047 -0.00047 1.49288 A77 2.22290 0.00000 0.00000 -0.00045 -0.00045 2.22245 A78 1.43556 0.00001 0.00000 -0.00010 -0.00010 1.43547 A79 1.52086 -0.00002 0.00000 -0.00082 -0.00082 1.52004 A80 2.07460 0.00000 0.00000 0.00017 0.00017 2.07477 A81 2.07650 0.00000 0.00000 0.00042 0.00042 2.07692 A82 1.98632 0.00000 0.00000 0.00022 0.00022 1.98654 D1 -2.87250 0.00003 0.00000 0.00021 0.00021 -2.87229 D2 -0.31905 0.00004 0.00000 0.00178 0.00178 -0.31727 D3 2.02237 0.00002 0.00000 0.00050 0.00050 2.02287 D4 1.61125 0.00001 0.00000 0.00042 0.00042 1.61167 D5 0.62679 -0.00001 0.00000 -0.00120 -0.00120 0.62559 D6 -3.10294 0.00001 0.00000 0.00037 0.00037 -3.10258 D7 -0.76152 -0.00002 0.00000 -0.00092 -0.00092 -0.76244 D8 -1.17264 -0.00002 0.00000 -0.00099 -0.00099 -1.17364 D9 1.38844 0.00001 0.00000 -0.00032 -0.00032 1.38812 D10 -2.34129 0.00003 0.00000 0.00124 0.00124 -2.34005 D11 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D12 -0.41099 -0.00001 0.00000 -0.00012 -0.00012 -0.41111 D13 1.74432 0.00001 0.00000 -0.00052 -0.00052 1.74380 D14 -1.98542 0.00003 0.00000 0.00105 0.00105 -1.98437 D15 0.35600 0.00000 0.00000 -0.00023 -0.00023 0.35577 D16 -0.05512 -0.00001 0.00000 -0.00031 -0.00031 -0.05543 D17 2.87261 -0.00003 0.00000 -0.00023 -0.00023 2.87238 D18 0.31912 -0.00004 0.00000 -0.00179 -0.00179 0.31734 D19 -2.02235 -0.00002 0.00000 -0.00050 -0.00050 -2.02285 D20 -1.61099 -0.00001 0.00000 -0.00046 -0.00046 -1.61145 D21 -0.62668 0.00001 0.00000 0.00119 0.00119 -0.62550 D22 3.10301 -0.00001 0.00000 -0.00037 -0.00037 3.10264 D23 0.76154 0.00002 0.00000 0.00091 0.00091 0.76245 D24 1.17290 0.00002 0.00000 0.00095 0.00095 1.17385 D25 -1.38826 -0.00001 0.00000 0.00030 0.00030 -1.38796 D26 2.34144 -0.00003 0.00000 -0.00126 -0.00126 2.34018 D27 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D28 0.41132 0.00001 0.00000 0.00006 0.00006 0.41139 D29 -1.74408 -0.00001 0.00000 0.00048 0.00048 -1.74360 D30 1.98562 -0.00003 0.00000 -0.00108 -0.00108 1.98454 D31 -0.35586 0.00000 0.00000 0.00021 0.00021 -0.35565 D32 0.05550 0.00001 0.00000 0.00025 0.00025 0.05575 D33 -2.46299 0.00000 0.00000 0.00008 0.00008 -2.46290 D34 -1.43443 0.00001 0.00000 -0.00003 -0.00003 -1.43447 D35 2.14291 0.00001 0.00000 0.00035 0.00035 2.14326 D36 -1.98497 0.00001 0.00000 0.00045 0.00045 -1.98452 D37 1.67736 -0.00001 0.00000 -0.00032 -0.00032 1.67703 D38 2.70591 -0.00001 0.00000 -0.00044 -0.00044 2.70547 D39 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D40 2.15538 0.00000 0.00000 0.00005 0.00005 2.15542 D41 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 D42 3.09970 0.00000 0.00000 -0.00012 -0.00012 3.09958 D43 0.39385 0.00001 0.00000 0.00027 0.00027 0.39412 D44 2.54916 0.00001 0.00000 0.00037 0.00037 2.54953 D45 2.52997 0.00000 0.00000 -0.00001 -0.00001 2.52997 D46 -2.72465 0.00000 0.00000 -0.00012 -0.00012 -2.72478 D47 0.85269 0.00001 0.00000 0.00026 0.00026 0.85295 D48 3.00799 0.00001 0.00000 0.00036 0.00036 3.00836 D49 2.46305 0.00000 0.00000 -0.00009 -0.00009 2.46296 D50 1.43451 -0.00001 0.00000 0.00002 0.00002 1.43453 D51 -2.14309 -0.00001 0.00000 -0.00033 -0.00033 -2.14342 D52 1.98470 -0.00001 0.00000 -0.00041 -0.00041 1.98429 D53 -1.67729 0.00001 0.00000 0.00031 0.00031 -1.67698 D54 -2.70584 0.00001 0.00000 0.00043 0.00043 -2.70541 D55 -0.00025 0.00000 0.00000 0.00008 0.00008 -0.00017 D56 -2.15565 0.00000 0.00000 0.00000 0.00000 -2.15565 D57 -2.07090 0.00000 0.00000 -0.00004 -0.00003 -2.07093 D58 -3.09944 0.00000 0.00000 0.00008 0.00008 -3.09936 D59 -0.39385 -0.00001 0.00000 -0.00027 -0.00027 -0.39412 D60 -2.54925 -0.00001 0.00000 -0.00035 -0.00035 -2.54960 D61 -2.52971 0.00000 0.00000 -0.00003 -0.00003 -2.52974 D62 2.72493 0.00000 0.00000 0.00008 0.00008 2.72501 D63 -0.85267 -0.00001 0.00000 -0.00027 -0.00027 -0.85294 D64 -3.00807 -0.00001 0.00000 -0.00034 -0.00034 -3.00841 D65 0.39367 0.00001 0.00000 0.00035 0.00035 0.39401 D66 0.85252 0.00001 0.00000 0.00035 0.00035 0.85287 D67 2.14236 0.00001 0.00000 0.00045 0.00045 2.14282 D68 -0.00025 0.00000 0.00000 0.00008 0.00008 -0.00017 D69 2.54927 0.00001 0.00000 0.00041 0.00041 2.54968 D70 3.00812 0.00001 0.00000 0.00041 0.00041 3.00853 D71 -1.98522 0.00001 0.00000 0.00051 0.00051 -1.98470 D72 2.15535 0.00000 0.00000 0.00014 0.00014 2.15549 D73 2.07116 0.00000 0.00000 0.00003 0.00003 2.07119 D74 2.53001 0.00000 0.00000 0.00003 0.00003 2.53004 D75 -2.46333 0.00000 0.00000 0.00014 0.00014 -2.46319 D76 1.67724 -0.00001 0.00000 -0.00024 -0.00024 1.67700 D77 3.09972 0.00000 0.00000 -0.00007 -0.00007 3.09965 D78 -2.72461 0.00000 0.00000 -0.00007 -0.00007 -2.72468 D79 -1.43477 0.00001 0.00000 0.00003 0.00003 -1.43473 D80 2.70581 -0.00001 0.00000 -0.00034 -0.00034 2.70546 D81 -2.02899 -0.00001 0.00000 -0.00013 -0.00013 -2.02911 D82 -0.39367 -0.00001 0.00000 -0.00035 -0.00035 -0.39401 D83 -0.85250 -0.00001 0.00000 -0.00035 -0.00035 -0.85285 D84 -2.14254 -0.00001 0.00000 -0.00043 -0.00043 -2.14297 D85 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D86 -2.54937 -0.00001 0.00000 -0.00039 -0.00039 -2.54976 D87 -3.00820 -0.00001 0.00000 -0.00040 -0.00040 -3.00859 D88 1.98495 -0.00001 0.00000 -0.00048 -0.00048 1.98447 D89 -2.15563 0.00000 0.00000 -0.00010 -0.00010 -2.15573 D90 -2.07092 0.00000 0.00000 -0.00006 -0.00006 -2.07099 D91 -2.52975 0.00000 0.00000 -0.00007 -0.00007 -2.52982 D92 2.46339 0.00000 0.00000 -0.00015 -0.00015 2.46324 D93 -1.67719 0.00001 0.00000 0.00023 0.00023 -1.67696 D94 -3.09946 0.00000 0.00000 0.00003 0.00003 -3.09943 D95 2.72489 0.00000 0.00000 0.00003 0.00003 2.72492 D96 1.43485 -0.00001 0.00000 -0.00005 -0.00005 1.43480 D97 -2.70573 0.00001 0.00000 0.00033 0.00033 -2.70540 D98 2.02920 0.00001 0.00000 0.00009 0.00009 2.02929 D99 -0.90300 0.00001 0.00000 -0.00021 -0.00021 -0.90321 D100 0.90281 -0.00001 0.00000 0.00024 0.00024 0.90305 D101 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D102 -0.41121 -0.00001 0.00000 -0.00005 -0.00005 -0.41126 D103 1.38864 0.00001 0.00000 -0.00035 -0.00035 1.38829 D104 -2.34082 0.00002 0.00000 0.00120 0.00120 -2.33961 D105 0.35587 0.00000 0.00000 -0.00016 -0.00016 0.35571 D106 -0.05531 -0.00001 0.00000 -0.00023 -0.00023 -0.05554 D107 1.74455 0.00001 0.00000 -0.00054 -0.00054 1.74401 D108 -1.98491 0.00002 0.00000 0.00102 0.00102 -1.98390 D109 2.02151 0.00002 0.00000 0.00059 0.00059 2.02210 D110 1.61033 0.00001 0.00000 0.00052 0.00052 1.61085 D111 -2.87300 0.00003 0.00000 0.00021 0.00021 -2.87279 D112 -0.31927 0.00004 0.00000 0.00177 0.00177 -0.31751 D113 -0.76201 -0.00001 0.00000 -0.00076 -0.00076 -0.76277 D114 -1.17319 -0.00002 0.00000 -0.00083 -0.00083 -1.17402 D115 0.62667 0.00000 0.00000 -0.00114 -0.00114 0.62553 D116 -3.10279 0.00001 0.00000 0.00041 0.00041 -3.10237 D117 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D118 0.41154 0.00001 0.00000 0.00000 0.00000 0.41154 D119 -1.38846 -0.00001 0.00000 0.00032 0.00032 -1.38814 D120 2.34098 -0.00002 0.00000 -0.00123 -0.00123 2.33975 D121 -0.35572 0.00000 0.00000 0.00014 0.00014 -0.35558 D122 0.05569 0.00001 0.00000 0.00018 0.00018 0.05587 D123 -1.74430 -0.00001 0.00000 0.00050 0.00050 -1.74381 D124 1.98513 -0.00002 0.00000 -0.00105 -0.00105 1.98408 D125 -2.02149 -0.00002 0.00000 -0.00060 -0.00060 -2.02209 D126 -1.61008 -0.00001 0.00000 -0.00056 -0.00056 -1.61063 D127 2.87311 -0.00003 0.00000 -0.00023 -0.00023 2.87287 D128 0.31936 -0.00004 0.00000 -0.00178 -0.00178 0.31758 D129 0.76202 0.00001 0.00000 0.00076 0.00076 0.76278 D130 1.17344 0.00002 0.00000 0.00080 0.00080 1.17423 D131 -0.62656 0.00000 0.00000 0.00112 0.00112 -0.62544 D132 3.10287 -0.00001 0.00000 -0.00043 -0.00043 3.10244 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002015 0.001800 NO RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.274607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406314 0.000867 0.307868 2 1 0 -1.775651 0.001080 1.318361 3 6 0 -0.981300 1.206858 -0.235442 4 6 0 -0.982813 -1.205636 -0.235477 5 1 0 -0.849536 1.278879 -1.299123 6 1 0 -1.295013 2.126504 0.226714 7 1 0 -0.851058 -1.277753 -1.299152 8 1 0 -1.297712 -2.124918 0.226595 9 6 0 1.406240 -0.000946 -0.307839 10 1 0 1.774840 -0.001261 -1.318608 11 6 0 0.982978 1.205627 0.235505 12 6 0 0.981413 -1.206891 0.235671 13 1 0 0.851622 1.277859 1.299210 14 1 0 1.297561 2.124832 -0.226927 15 1 0 0.849884 -1.278777 1.299379 16 1 0 1.294847 -2.126581 -0.226578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389330 2.121131 0.000000 4 C 1.389326 2.121123 2.412494 0.000000 5 H 2.127378 3.056416 1.074228 2.705905 0.000000 6 H 2.130095 2.437239 1.075989 3.378498 1.801415 7 H 2.127368 3.056413 2.705871 1.074228 2.556633 8 H 2.130109 2.437262 3.378510 1.075989 3.756929 9 C 2.879159 3.573368 2.676636 2.676581 2.776530 10 H 3.572838 4.422623 3.198298 3.198178 2.920015 11 C 2.676826 3.198991 2.019946 3.146482 2.391350 12 C 2.676776 3.198877 3.146486 2.019942 3.447756 13 H 2.777002 2.921146 2.391611 3.447921 3.105684 14 H 3.479680 4.042632 2.456819 4.036360 2.544654 15 H 2.776871 2.920929 3.447795 2.391634 4.022666 16 H 3.479646 4.042491 4.036426 2.456818 4.164839 6 7 8 9 10 6 H 0.000000 7 H 3.756905 0.000000 8 H 4.251423 1.801414 0.000000 9 C 3.479736 2.776387 3.479689 0.000000 10 H 4.042203 2.919785 4.042048 1.075881 0.000000 11 C 2.457099 3.447613 4.036603 1.389314 2.121060 12 C 4.036548 2.391370 2.457086 1.389310 2.121050 13 H 2.545288 4.022655 4.165217 2.127334 3.056379 14 H 2.631964 4.164591 5.000151 2.130092 2.437178 15 H 4.164989 3.105731 2.545386 2.127330 3.056378 16 H 5.000158 2.544765 2.631868 2.130102 2.437192 11 12 13 14 15 11 C 0.000000 12 C 2.412519 0.000000 13 H 1.074216 2.705909 0.000000 14 H 1.075985 3.378509 1.801478 0.000000 15 H 2.705883 1.074217 2.556636 3.756938 0.000000 16 H 3.378520 1.075986 3.756952 4.251414 1.801474 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 1.412667 -0.000065 -0.277335 2 1 0 1.803780 -0.000128 -1.279600 3 6 0 0.976806 1.206226 0.256636 4 6 0 0.976701 -1.206269 0.256737 5 1 0 0.822108 1.278365 1.317216 6 1 0 1.301062 2.125648 -0.198637 7 1 0 0.821915 -1.278268 1.317313 8 1 0 1.300907 -2.125775 -0.198401 9 6 0 -1.412550 0.000023 0.277377 10 1 0 -1.802932 -0.000017 1.279935 11 6 0 -0.976823 1.206297 -0.256699 12 6 0 -0.976872 -1.206221 -0.256798 13 1 0 -0.822436 1.278411 -1.317314 14 1 0 -1.300722 2.125726 0.198807 15 1 0 -0.822409 -1.278225 -1.317410 16 1 0 -1.300850 -2.125688 0.198575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904684 4.0347100 2.4718198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7675375436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619321990 A.U. after 8 cycles Convg = 0.2153D-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 0.000176136 0.000001168 0.000079022 2 1 -0.000079042 0.000000373 -0.000034580 3 6 -0.000045351 -0.000031689 -0.000073273 4 6 -0.000044850 0.000029628 -0.000072780 5 1 -0.000055964 -0.000009138 -0.000021240 6 1 0.000032406 0.000013153 0.000011146 7 1 -0.000056189 0.000007792 -0.000021228 8 1 0.000031661 -0.000011941 0.000012739 9 6 -0.000166667 0.000001751 -0.000108358 10 1 0.000099068 0.000000469 0.000041705 11 6 0.000024909 -0.000037083 0.000065357 12 6 0.000025571 0.000034865 0.000065377 13 1 0.000047657 0.000000893 0.000028690 14 1 -0.000018285 0.000013066 0.000000663 15 1 0.000047689 -0.000001336 0.000028080 16 1 -0.000018750 -0.000011971 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176136 RMS 0.000054384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025890 RMS 0.000007921 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02284 0.00800 0.01711 0.01825 0.01907 Eigenvalues --- 0.02049 0.02399 0.03252 0.03707 0.03897 Eigenvalues --- 0.04006 0.04158 0.04192 0.04469 0.04952 Eigenvalues --- 0.04953 0.05172 0.05282 0.05787 0.05982 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10040 Eigenvalues --- 0.10322 0.10549 0.11421 0.24770 0.24948 Eigenvalues --- 0.25006 0.25911 0.26977 0.27554 0.27750 Eigenvalues --- 0.28228 0.31678 0.32330 0.32439 0.33069 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R11 R17 R25 R22 R19 1 -0.31410 0.31404 0.23624 -0.23612 0.23529 R13 R24 R21 R18 R12 1 -0.23525 0.16350 -0.16337 0.16068 -0.16052 RFO step: Lambda0=9.029027526D-13 Lambda=-5.70885620D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017592 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R2 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R3 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R4 5.05847 -0.00002 0.00000 0.00057 0.00057 5.05903 R5 5.05837 -0.00002 0.00000 0.00058 0.00058 5.05896 R6 5.24777 0.00000 0.00000 0.00061 0.00061 5.24838 R7 5.24753 0.00000 0.00000 0.00065 0.00065 5.24817 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R9 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R10 5.05811 -0.00001 0.00000 0.00065 0.00065 5.05876 R11 3.81714 0.00001 0.00000 0.00144 0.00144 3.81858 R12 4.51949 0.00003 0.00000 0.00154 0.00154 4.52103 R13 4.64271 0.00000 0.00000 0.00071 0.00071 4.64343 R14 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R15 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R16 5.05801 -0.00001 0.00000 0.00067 0.00067 5.05867 R17 3.81714 0.00001 0.00000 0.00145 0.00145 3.81858 R18 4.51953 0.00003 0.00000 0.00155 0.00155 4.52108 R19 4.64271 0.00000 0.00000 0.00072 0.00072 4.64343 R20 5.24688 0.00000 0.00000 0.00076 0.00076 5.24764 R21 4.51900 0.00003 0.00000 0.00163 0.00163 4.52063 R22 4.64324 0.00000 0.00000 0.00060 0.00060 4.64385 R23 5.24661 0.00000 0.00000 0.00081 0.00081 5.24742 R24 4.51903 0.00003 0.00000 0.00163 0.00163 4.52067 R25 4.64322 0.00000 0.00000 0.00062 0.00062 4.64384 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R28 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R30 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R31 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06251 0.00000 0.00000 0.00017 0.00017 2.06269 A2 2.06251 0.00000 0.00000 0.00017 0.00017 2.06268 A3 1.90892 0.00001 0.00000 0.00027 0.00027 1.90919 A4 1.90884 0.00001 0.00000 0.00028 0.00028 1.90912 A5 1.51451 0.00001 0.00000 0.00031 0.00031 1.51482 A6 1.51442 0.00001 0.00000 0.00033 0.00033 1.51474 A7 2.10322 0.00000 0.00000 -0.00003 -0.00003 2.10319 A8 1.67924 0.00000 0.00000 0.00012 0.00012 1.67936 A9 1.86616 0.00000 0.00000 0.00014 0.00014 1.86630 A10 1.67920 0.00000 0.00000 0.00013 0.00013 1.67933 A11 1.86617 0.00000 0.00000 0.00014 0.00014 1.86631 A12 0.93495 0.00000 0.00000 -0.00017 -0.00017 0.93478 A13 1.03774 0.00000 0.00000 -0.00022 -0.00022 1.03753 A14 1.03773 0.00000 0.00000 -0.00021 -0.00021 1.03752 A15 0.95674 -0.00001 0.00000 -0.00025 -0.00025 0.95650 A16 2.07481 -0.00001 0.00000 0.00005 0.00005 2.07486 A17 2.07688 0.00000 0.00000 0.00015 0.00015 2.07702 A18 1.46234 0.00000 0.00000 -0.00012 -0.00012 1.46222 A19 2.22274 0.00000 0.00000 -0.00034 -0.00034 2.22241 A20 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 A21 2.14050 0.00001 0.00000 0.00004 0.00004 2.14054 A22 1.43499 0.00001 0.00000 0.00026 0.00026 1.43525 A23 2.28811 -0.00001 0.00000 -0.00049 -0.00049 2.28761 A24 1.49318 0.00000 0.00000 -0.00026 -0.00026 1.49292 A25 1.52037 -0.00001 0.00000 -0.00041 -0.00041 1.51996 A26 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85925 A27 0.85173 0.00000 0.00000 -0.00011 -0.00011 0.85161 A28 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A29 2.07479 0.00000 0.00000 0.00005 0.00005 2.07485 A30 2.07690 0.00000 0.00000 0.00014 0.00014 2.07704 A31 1.46238 0.00000 0.00000 -0.00013 -0.00013 1.46225 A32 2.22271 0.00000 0.00000 -0.00033 -0.00033 2.22237 A33 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 A34 2.14054 0.00001 0.00000 0.00003 0.00003 2.14057 A35 1.43509 0.00001 0.00000 0.00024 0.00024 1.43534 A36 2.28812 -0.00001 0.00000 -0.00049 -0.00049 2.28762 A37 1.49326 0.00000 0.00000 -0.00026 -0.00026 1.49299 A38 1.52028 -0.00001 0.00000 -0.00039 -0.00039 1.51989 A39 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A40 0.85174 0.00000 0.00000 -0.00012 -0.00012 0.85163 A41 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A42 0.93501 0.00000 0.00000 -0.00019 -0.00019 0.93483 A43 1.03788 -0.00001 0.00000 -0.00025 -0.00025 1.03763 A44 1.90831 0.00001 0.00000 0.00035 0.00035 1.90866 A45 1.67936 0.00000 0.00000 0.00009 0.00009 1.67945 A46 1.03787 -0.00001 0.00000 -0.00025 -0.00025 1.03762 A47 1.90823 0.00001 0.00000 0.00036 0.00036 1.90859 A48 1.67939 0.00000 0.00000 0.00009 0.00009 1.67948 A49 0.95692 -0.00001 0.00000 -0.00030 -0.00030 0.95662 A50 1.51383 0.00001 0.00000 0.00041 0.00041 1.51424 A51 1.86643 0.00000 0.00000 0.00007 0.00007 1.86650 A52 1.51374 0.00001 0.00000 0.00042 0.00042 1.51416 A53 1.86642 0.00000 0.00000 0.00007 0.00007 1.86649 A54 2.06241 0.00001 0.00000 0.00019 0.00019 2.06260 A55 2.06240 0.00001 0.00000 0.00019 0.00019 2.06259 A56 2.10330 0.00000 0.00000 -0.00005 -0.00005 2.10324 A57 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A58 0.85165 0.00000 0.00000 -0.00009 -0.00009 0.85155 A59 1.46221 0.00000 0.00000 -0.00009 -0.00009 1.46213 A60 2.28772 0.00000 0.00000 -0.00041 -0.00041 2.28731 A61 0.76088 0.00000 0.00000 -0.00015 -0.00015 0.76073 A62 2.14087 0.00001 0.00000 -0.00003 -0.00003 2.14084 A63 1.49279 0.00000 0.00000 -0.00017 -0.00017 1.49262 A64 2.22249 0.00000 0.00000 -0.00028 -0.00028 2.22221 A65 1.43536 0.00001 0.00000 0.00019 0.00019 1.43554 A66 1.52012 -0.00001 0.00000 -0.00036 -0.00036 1.51976 A67 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A68 2.07690 0.00000 0.00000 0.00013 0.00013 2.07703 A69 1.98655 0.00000 0.00000 0.00007 0.00007 1.98662 A70 0.85945 0.00000 0.00000 -0.00019 -0.00019 0.85925 A71 0.85167 0.00000 0.00000 -0.00010 -0.00010 0.85157 A72 1.46225 0.00000 0.00000 -0.00010 -0.00010 1.46215 A73 2.28775 0.00000 0.00000 -0.00042 -0.00042 2.28733 A74 0.76088 0.00000 0.00000 -0.00015 -0.00015 0.76073 A75 2.14091 0.00001 0.00000 -0.00003 -0.00003 2.14088 A76 1.49288 0.00000 0.00000 -0.00019 -0.00019 1.49269 A77 2.22245 0.00000 0.00000 -0.00028 -0.00028 2.22217 A78 1.43547 0.00001 0.00000 0.00017 0.00017 1.43564 A79 1.52004 -0.00001 0.00000 -0.00034 -0.00034 1.51969 A80 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A81 2.07692 0.00000 0.00000 0.00012 0.00012 2.07704 A82 1.98654 0.00000 0.00000 0.00007 0.00007 1.98662 D1 -2.87229 0.00002 0.00000 0.00048 0.00048 -2.87181 D2 -0.31727 0.00002 0.00000 0.00108 0.00108 -0.31619 D3 2.02287 0.00001 0.00000 0.00046 0.00046 2.02333 D4 1.61167 0.00001 0.00000 0.00030 0.00030 1.61197 D5 0.62559 0.00000 0.00000 -0.00055 -0.00055 0.62504 D6 -3.10258 0.00000 0.00000 0.00005 0.00005 -3.10253 D7 -0.76244 -0.00001 0.00000 -0.00057 -0.00057 -0.76301 D8 -1.17364 -0.00002 0.00000 -0.00073 -0.00073 -1.17437 D9 1.38812 0.00001 0.00000 0.00000 0.00000 1.38812 D10 -2.34005 0.00001 0.00000 0.00060 0.00060 -2.33945 D11 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D12 -0.41111 0.00000 0.00000 -0.00018 -0.00018 -0.41129 D13 1.74380 0.00001 0.00000 -0.00005 -0.00005 1.74375 D14 -1.98437 0.00001 0.00000 0.00055 0.00055 -1.98381 D15 0.35577 0.00000 0.00000 -0.00006 -0.00006 0.35571 D16 -0.05543 0.00000 0.00000 -0.00023 -0.00023 -0.05565 D17 2.87238 -0.00002 0.00000 -0.00049 -0.00049 2.87189 D18 0.31734 -0.00002 0.00000 -0.00109 -0.00109 0.31625 D19 -2.02285 -0.00001 0.00000 -0.00047 -0.00047 -2.02332 D20 -1.61145 -0.00001 0.00000 -0.00033 -0.00033 -1.61179 D21 -0.62550 0.00000 0.00000 0.00054 0.00054 -0.62496 D22 3.10264 0.00000 0.00000 -0.00006 -0.00006 3.10258 D23 0.76245 0.00001 0.00000 0.00056 0.00056 0.76302 D24 1.17385 0.00001 0.00000 0.00069 0.00069 1.17455 D25 -1.38796 -0.00001 0.00000 -0.00002 -0.00002 -1.38798 D26 2.34018 -0.00001 0.00000 -0.00062 -0.00062 2.33956 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 0.41139 0.00000 0.00000 0.00013 0.00013 0.41152 D29 -1.74360 -0.00001 0.00000 0.00002 0.00002 -1.74358 D30 1.98454 -0.00001 0.00000 -0.00058 -0.00058 1.98396 D31 -0.35565 0.00000 0.00000 0.00005 0.00005 -0.35560 D32 0.05575 0.00000 0.00000 0.00018 0.00018 0.05593 D33 -2.46290 0.00000 0.00000 0.00011 0.00011 -2.46279 D34 -1.43447 0.00000 0.00000 0.00004 0.00004 -1.43443 D35 2.14326 0.00001 0.00000 0.00035 0.00035 2.14361 D36 -1.98452 0.00001 0.00000 0.00025 0.00025 -1.98426 D37 1.67703 -0.00001 0.00000 -0.00024 -0.00024 1.67679 D38 2.70547 0.00000 0.00000 -0.00031 -0.00031 2.70516 D39 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D40 2.15542 0.00000 0.00000 -0.00010 -0.00010 2.15532 D41 2.07114 0.00000 0.00000 -0.00002 -0.00002 2.07112 D42 3.09958 0.00000 0.00000 -0.00009 -0.00009 3.09949 D43 0.39412 0.00001 0.00000 0.00022 0.00022 0.39434 D44 2.54953 0.00000 0.00000 0.00012 0.00012 2.54965 D45 2.52997 0.00000 0.00000 0.00000 0.00000 2.52997 D46 -2.72478 0.00000 0.00000 -0.00007 -0.00007 -2.72485 D47 0.85295 0.00001 0.00000 0.00024 0.00024 0.85319 D48 3.00836 0.00000 0.00000 0.00014 0.00014 3.00850 D49 2.46296 0.00000 0.00000 -0.00012 -0.00012 2.46284 D50 1.43453 0.00000 0.00000 -0.00005 -0.00005 1.43448 D51 -2.14342 -0.00001 0.00000 -0.00032 -0.00032 -2.14374 D52 1.98429 0.00000 0.00000 -0.00022 -0.00022 1.98407 D53 -1.67698 0.00001 0.00000 0.00023 0.00023 -1.67675 D54 -2.70541 0.00000 0.00000 0.00030 0.00030 -2.70510 D55 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D56 -2.15565 0.00000 0.00000 0.00014 0.00014 -2.15551 D57 -2.07093 0.00000 0.00000 -0.00002 -0.00002 -2.07095 D58 -3.09936 0.00000 0.00000 0.00006 0.00006 -3.09930 D59 -0.39412 -0.00001 0.00000 -0.00022 -0.00022 -0.39434 D60 -2.54960 0.00000 0.00000 -0.00011 -0.00011 -2.54971 D61 -2.52974 0.00000 0.00000 -0.00004 -0.00004 -2.52978 D62 2.72501 0.00000 0.00000 0.00003 0.00003 2.72505 D63 -0.85294 -0.00001 0.00000 -0.00024 -0.00024 -0.85317 D64 -3.00841 0.00000 0.00000 -0.00013 -0.00013 -3.00854 D65 0.39401 0.00000 0.00000 0.00024 0.00024 0.39425 D66 0.85287 0.00001 0.00000 0.00026 0.00026 0.85312 D67 2.14282 0.00001 0.00000 0.00041 0.00041 2.14323 D68 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D69 2.54968 0.00000 0.00000 0.00011 0.00011 2.54978 D70 3.00853 0.00000 0.00000 0.00012 0.00012 3.00866 D71 -1.98470 0.00001 0.00000 0.00028 0.00028 -1.98443 D72 2.15549 0.00000 0.00000 -0.00010 -0.00010 2.15539 D73 2.07119 0.00000 0.00000 -0.00002 -0.00002 2.07117 D74 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 D75 -2.46319 0.00000 0.00000 0.00016 0.00016 -2.46304 D76 1.67700 -0.00001 0.00000 -0.00022 -0.00022 1.67678 D77 3.09965 0.00000 0.00000 -0.00010 -0.00010 3.09955 D78 -2.72468 0.00000 0.00000 -0.00008 -0.00008 -2.72477 D79 -1.43473 0.00000 0.00000 0.00007 0.00007 -1.43466 D80 2.70546 -0.00001 0.00000 -0.00031 -0.00031 2.70515 D81 -2.02911 0.00000 0.00000 -0.00008 -0.00008 -2.02920 D82 -0.39401 0.00000 0.00000 -0.00024 -0.00024 -0.39425 D83 -0.85285 -0.00001 0.00000 -0.00026 -0.00026 -0.85311 D84 -2.14297 -0.00001 0.00000 -0.00039 -0.00039 -2.14336 D85 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D86 -2.54976 0.00000 0.00000 -0.00009 -0.00009 -2.54985 D87 -3.00859 0.00000 0.00000 -0.00011 -0.00011 -3.00870 D88 1.98447 -0.00001 0.00000 -0.00024 -0.00024 1.98423 D89 -2.15573 0.00000 0.00000 0.00014 0.00014 -2.15559 D90 -2.07099 0.00000 0.00000 -0.00001 -0.00001 -2.07100 D91 -2.52982 0.00000 0.00000 -0.00004 -0.00004 -2.52986 D92 2.46324 0.00000 0.00000 -0.00016 -0.00016 2.46308 D93 -1.67696 0.00001 0.00000 0.00022 0.00022 -1.67674 D94 -3.09943 0.00000 0.00000 0.00007 0.00007 -3.09936 D95 2.72492 0.00000 0.00000 0.00005 0.00005 2.72497 D96 1.43480 0.00000 0.00000 -0.00008 -0.00008 1.43471 D97 -2.70540 0.00001 0.00000 0.00030 0.00030 -2.70510 D98 2.02929 0.00000 0.00000 0.00005 0.00005 2.02935 D99 -0.90321 0.00001 0.00000 0.00007 0.00007 -0.90314 D100 0.90305 -0.00001 0.00000 -0.00004 -0.00004 0.90301 D101 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D102 -0.41126 0.00000 0.00000 -0.00015 -0.00015 -0.41142 D103 1.38829 0.00001 0.00000 -0.00002 -0.00002 1.38827 D104 -2.33961 0.00001 0.00000 0.00051 0.00051 -2.33910 D105 0.35571 0.00000 0.00000 -0.00005 -0.00005 0.35566 D106 -0.05554 0.00000 0.00000 -0.00021 -0.00021 -0.05575 D107 1.74401 0.00001 0.00000 -0.00007 -0.00007 1.74394 D108 -1.98390 0.00001 0.00000 0.00046 0.00046 -1.98344 D109 2.02210 0.00001 0.00000 0.00056 0.00056 2.02266 D110 1.61085 0.00001 0.00000 0.00040 0.00040 1.61125 D111 -2.87279 0.00002 0.00000 0.00054 0.00054 -2.87225 D112 -0.31751 0.00002 0.00000 0.00107 0.00107 -0.31644 D113 -0.76277 -0.00001 0.00000 -0.00050 -0.00050 -0.76326 D114 -1.17402 -0.00001 0.00000 -0.00065 -0.00065 -1.17467 D115 0.62553 0.00000 0.00000 -0.00052 -0.00052 0.62502 D116 -3.10237 0.00000 0.00000 0.00001 0.00001 -3.10236 D117 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D118 0.41154 0.00000 0.00000 0.00011 0.00011 0.41165 D119 -1.38814 -0.00001 0.00000 -0.00001 -0.00001 -1.38814 D120 2.33975 -0.00001 0.00000 -0.00054 -0.00054 2.33922 D121 -0.35558 0.00000 0.00000 0.00003 0.00003 -0.35555 D122 0.05587 0.00000 0.00000 0.00016 0.00016 0.05603 D123 -1.74381 -0.00001 0.00000 0.00004 0.00004 -1.74377 D124 1.98408 -0.00001 0.00000 -0.00049 -0.00049 1.98359 D125 -2.02209 -0.00001 0.00000 -0.00056 -0.00056 -2.02265 D126 -1.61063 -0.00001 0.00000 -0.00044 -0.00044 -1.61107 D127 2.87287 -0.00002 0.00000 -0.00055 -0.00055 2.87232 D128 0.31758 -0.00002 0.00000 -0.00108 -0.00108 0.31649 D129 0.76278 0.00001 0.00000 0.00049 0.00049 0.76327 D130 1.17423 0.00001 0.00000 0.00062 0.00062 1.17485 D131 -0.62544 0.00000 0.00000 0.00050 0.00050 -0.62494 D132 3.10244 0.00000 0.00000 -0.00003 -0.00003 3.10242 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.854512D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.777 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,6) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3916 -DE/DX = 0.0 ! ! R13 R(3,14) 2.4568 -DE/DX = 0.0 ! ! R14 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(4,8) 1.076 -DE/DX = 0.0 ! ! R16 R(4,9) 2.6766 -DE/DX = 0.0 ! ! R17 R(4,12) 2.0199 -DE/DX = 0.0 ! ! R18 R(4,15) 2.3916 -DE/DX = 0.0 ! ! R19 R(4,16) 2.4568 -DE/DX = 0.0 ! ! R20 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R21 R(5,11) 2.3914 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7764 -DE/DX = 0.0 ! ! R24 R(7,12) 2.3914 -DE/DX = 0.0 ! ! R25 R(8,12) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(11,14) 1.076 -DE/DX = 0.0 ! ! R31 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1729 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.373 -DE/DX = 0.0 ! ! A4 A(2,1,12) 109.3685 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.7751 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7698 -DE/DX = 0.0 ! ! A7 A(3,1,4) 120.5058 -DE/DX = 0.0 ! ! A8 A(3,1,12) 96.2134 -DE/DX = 0.0 ! ! A9 A(3,1,15) 106.9232 -DE/DX = 0.0 ! ! A10 A(4,1,11) 96.2111 -DE/DX = 0.0 ! ! A11 A(4,1,13) 106.9236 -DE/DX = 0.0 ! ! A12 A(11,1,12) 53.5688 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.4582 -DE/DX = 0.0 ! ! A14 A(12,1,13) 59.4577 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8173 -DE/DX = 0.0 ! ! A16 A(1,3,5) 118.8776 -DE/DX = 0.0 ! ! A17 A(1,3,6) 118.9963 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7859 -DE/DX = 0.0 ! ! A19 A(1,3,14) 127.3539 -DE/DX = 0.0 ! ! A20 A(5,3,6) 113.8134 -DE/DX = 0.0 ! ! A21 A(5,3,13) 122.6418 -DE/DX = 0.0 ! ! A22 A(5,3,14) 82.2186 -DE/DX = 0.0 ! ! A23 A(6,3,9) 131.0988 -DE/DX = 0.0 ! ! A24 A(6,3,13) 85.5529 -DE/DX = 0.0 ! ! A25 A(6,3,14) 87.111 -DE/DX = 0.0 ! ! A26 A(9,3,13) 49.2418 -DE/DX = 0.0 ! ! A27 A(9,3,14) 48.8003 -DE/DX = 0.0 ! ! A28 A(13,3,14) 43.5977 -DE/DX = 0.0 ! ! A29 A(1,4,7) 118.877 -DE/DX = 0.0 ! ! A30 A(1,4,8) 118.9979 -DE/DX = 0.0 ! ! A31 A(1,4,9) 83.7881 -DE/DX = 0.0 ! ! A32 A(1,4,16) 127.3516 -DE/DX = 0.0 ! ! A33 A(7,4,8) 113.8134 -DE/DX = 0.0 ! ! A34 A(7,4,15) 122.6439 -DE/DX = 0.0 ! ! A35 A(7,4,16) 82.2248 -DE/DX = 0.0 ! ! A36 A(8,4,9) 131.0993 -DE/DX = 0.0 ! ! A37 A(8,4,15) 85.5574 -DE/DX = 0.0 ! ! A38 A(8,4,16) 87.1055 -DE/DX = 0.0 ! ! A39 A(9,4,15) 49.2423 -DE/DX = 0.0 ! ! A40 A(9,4,16) 48.8012 -DE/DX = 0.0 ! ! A41 A(15,4,16) 43.5974 -DE/DX = 0.0 ! ! A42 A(3,9,4) 53.5724 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4662 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3381 -DE/DX = 0.0 ! ! A45 A(3,9,12) 96.22 -DE/DX = 0.0 ! ! A46 A(4,9,5) 59.4658 -DE/DX = 0.0 ! ! A47 A(4,9,10) 109.3335 -DE/DX = 0.0 ! ! A48 A(4,9,11) 96.2221 -DE/DX = 0.0 ! ! A49 A(5,9,7) 54.8275 -DE/DX = 0.0 ! ! A50 A(5,9,10) 86.7361 -DE/DX = 0.0 ! ! A51 A(5,9,12) 106.9386 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.7307 -DE/DX = 0.0 ! ! A53 A(7,9,11) 106.9379 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1674 -DE/DX = 0.0 ! ! A55 A(10,9,12) 118.1668 -DE/DX = 0.0 ! ! A56 A(11,9,12) 120.51 -DE/DX = 0.0 ! ! A57 A(1,11,5) 49.2424 -DE/DX = 0.0 ! ! A58 A(1,11,6) 48.7958 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7787 -DE/DX = 0.0 ! ! A60 A(1,11,14) 131.077 -DE/DX = 0.0 ! ! A61 A(5,11,6) 43.5955 -DE/DX = 0.0 ! ! A62 A(5,11,13) 122.663 -DE/DX = 0.0 ! ! A63 A(5,11,14) 85.5304 -DE/DX = 0.0 ! ! A64 A(6,11,9) 127.3393 -DE/DX = 0.0 ! ! A65 A(6,11,13) 82.2399 -DE/DX = 0.0 ! ! A66 A(6,11,14) 87.0964 -DE/DX = 0.0 ! ! A67 A(9,11,13) 118.8757 -DE/DX = 0.0 ! ! A68 A(9,11,14) 118.9976 -DE/DX = 0.0 ! ! A69 A(13,11,14) 113.8208 -DE/DX = 0.0 ! ! A70 A(1,12,7) 49.2426 -DE/DX = 0.0 ! ! A71 A(1,12,8) 48.7968 -DE/DX = 0.0 ! ! A72 A(1,12,9) 83.7807 -DE/DX = 0.0 ! ! A73 A(1,12,16) 131.0782 -DE/DX = 0.0 ! ! A74 A(7,12,8) 43.5954 -DE/DX = 0.0 ! ! A75 A(7,12,15) 122.6653 -DE/DX = 0.0 ! ! A76 A(7,12,16) 85.5357 -DE/DX = 0.0 ! ! A77 A(8,12,9) 127.337 -DE/DX = 0.0 ! ! A78 A(8,12,15) 82.2461 -DE/DX = 0.0 ! ! A79 A(8,12,16) 87.0916 -DE/DX = 0.0 ! ! A80 A(9,12,15) 118.8756 -DE/DX = 0.0 ! ! A81 A(9,12,16) 118.9988 -DE/DX = 0.0 ! ! A82 A(15,12,16) 113.8204 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.5701 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.1784 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 115.9017 -DE/DX = 0.0 ! ! D4 D(2,1,3,14) 92.3417 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) 35.8437 -DE/DX = 0.0 ! ! D6 D(4,1,3,6) -177.7646 -DE/DX = 0.0 ! ! D7 D(4,1,3,9) -43.6845 -DE/DX = 0.0 ! ! D8 D(4,1,3,14) -67.2444 -DE/DX = 0.0 ! ! D9 D(12,1,3,5) 79.5333 -DE/DX = 0.0 ! ! D10 D(12,1,3,6) -134.075 -DE/DX = 0.0 ! ! D11 D(12,1,3,9) 0.0051 -DE/DX = 0.0 ! ! D12 D(12,1,3,14) -23.5548 -DE/DX = 0.0 ! ! D13 D(15,1,3,5) 99.9125 -DE/DX = 0.0 ! ! D14 D(15,1,3,6) -113.6958 -DE/DX = 0.0 ! ! D15 D(15,1,3,9) 20.3843 -DE/DX = 0.0 ! ! D16 D(15,1,3,14) -3.1757 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) 164.5755 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) 18.182 -DE/DX = 0.0 ! ! D19 D(2,1,4,9) -115.9009 -DE/DX = 0.0 ! ! D20 D(2,1,4,16) -92.3295 -DE/DX = 0.0 ! ! D21 D(3,1,4,7) -35.8383 -DE/DX = 0.0 ! ! D22 D(3,1,4,8) 177.7683 -DE/DX = 0.0 ! ! D23 D(3,1,4,9) 43.6854 -DE/DX = 0.0 ! ! D24 D(3,1,4,16) 67.2568 -DE/DX = 0.0 ! ! D25 D(11,1,4,7) -79.5242 -DE/DX = 0.0 ! ! D26 D(11,1,4,8) 134.0824 -DE/DX = 0.0 ! ! D27 D(11,1,4,9) -0.0005 -DE/DX = 0.0 ! ! D28 D(11,1,4,16) 23.5709 -DE/DX = 0.0 ! ! D29 D(13,1,4,7) -99.9007 -DE/DX = 0.0 ! ! D30 D(13,1,4,8) 113.7058 -DE/DX = 0.0 ! ! D31 D(13,1,4,9) -20.3771 -DE/DX = 0.0 ! ! D32 D(13,1,4,16) 3.1943 -DE/DX = 0.0 ! ! D33 D(2,1,11,5) -141.1141 -DE/DX = 0.0 ! ! D34 D(2,1,11,6) -82.1888 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) 122.8 -DE/DX = 0.0 ! ! D36 D(2,1,11,14) -113.7045 -DE/DX = 0.0 ! ! D37 D(4,1,11,5) 96.0869 -DE/DX = 0.0 ! ! D38 D(4,1,11,6) 155.0122 -DE/DX = 0.0 ! ! D39 D(4,1,11,9) 0.001 -DE/DX = 0.0 ! ! D40 D(4,1,11,14) 123.4965 -DE/DX = 0.0 ! ! D41 D(12,1,11,5) 118.6675 -DE/DX = 0.0 ! ! D42 D(12,1,11,6) 177.5928 -DE/DX = 0.0 ! ! D43 D(12,1,11,9) 22.5816 -DE/DX = 0.0 ! ! D44 D(12,1,11,14) 146.0771 -DE/DX = 0.0 ! ! D45 D(15,1,11,5) 144.9565 -DE/DX = 0.0 ! ! D46 D(15,1,11,6) -156.1182 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) 48.8706 -DE/DX = 0.0 ! ! D48 D(15,1,11,14) 172.3661 -DE/DX = 0.0 ! ! D49 D(2,1,12,7) 141.1172 -DE/DX = 0.0 ! ! D50 D(2,1,12,8) 82.1927 -DE/DX = 0.0 ! ! D51 D(2,1,12,9) -122.8087 -DE/DX = 0.0 ! ! D52 D(2,1,12,16) 113.6915 -DE/DX = 0.0 ! ! D53 D(3,1,12,7) -96.0839 -DE/DX = 0.0 ! ! D54 D(3,1,12,8) -155.0084 -DE/DX = 0.0 ! ! D55 D(3,1,12,9) -0.0099 -DE/DX = 0.0 ! ! D56 D(3,1,12,16) -123.5096 -DE/DX = 0.0 ! ! D57 D(11,1,12,7) -118.6556 -DE/DX = 0.0 ! ! D58 D(11,1,12,8) -177.5801 -DE/DX = 0.0 ! ! D59 D(11,1,12,9) -22.5815 -DE/DX = 0.0 ! ! D60 D(11,1,12,16) -146.0813 -DE/DX = 0.0 ! ! D61 D(13,1,12,7) -144.9436 -DE/DX = 0.0 ! ! D62 D(13,1,12,8) 156.1318 -DE/DX = 0.0 ! ! D63 D(13,1,12,9) -48.8696 -DE/DX = 0.0 ! ! D64 D(13,1,12,16) -172.3693 -DE/DX = 0.0 ! ! D65 D(1,3,9,4) 22.5753 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) 48.8657 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) 122.7743 -DE/DX = 0.0 ! ! D68 D(1,3,9,12) -0.0099 -DE/DX = 0.0 ! ! D69 D(6,3,9,4) 146.0858 -DE/DX = 0.0 ! ! D70 D(6,3,9,7) 172.3761 -DE/DX = 0.0 ! ! D71 D(6,3,9,10) -113.7152 -DE/DX = 0.0 ! ! D72 D(6,3,9,12) 123.5006 -DE/DX = 0.0 ! ! D73 D(13,3,9,4) 118.6703 -DE/DX = 0.0 ! ! D74 D(13,3,9,7) 144.9607 -DE/DX = 0.0 ! ! D75 D(13,3,9,10) -141.1306 -DE/DX = 0.0 ! ! D76 D(13,3,9,12) 96.0852 -DE/DX = 0.0 ! ! D77 D(14,3,9,4) 177.5968 -DE/DX = 0.0 ! ! D78 D(14,3,9,7) -156.1128 -DE/DX = 0.0 ! ! D79 D(14,3,9,10) -82.2041 -DE/DX = 0.0 ! ! D80 D(14,3,9,12) 155.0117 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) -116.2597 -DE/DX = 0.0 ! ! D82 D(1,4,9,3) -22.5753 -DE/DX = 0.0 ! ! D83 D(1,4,9,5) -48.8646 -DE/DX = 0.0 ! ! D84 D(1,4,9,10) -122.7833 -DE/DX = 0.0 ! ! D85 D(1,4,9,11) 0.001 -DE/DX = 0.0 ! ! D86 D(8,4,9,3) -146.0904 -DE/DX = 0.0 ! ! D87 D(8,4,9,5) -172.3797 -DE/DX = 0.0 ! ! D88 D(8,4,9,10) 113.7016 -DE/DX = 0.0 ! ! D89 D(8,4,9,11) -123.5142 -DE/DX = 0.0 ! ! D90 D(15,4,9,3) -118.6587 -DE/DX = 0.0 ! ! D91 D(15,4,9,5) -144.948 -DE/DX = 0.0 ! ! D92 D(15,4,9,10) 141.1333 -DE/DX = 0.0 ! ! D93 D(15,4,9,11) -96.0825 -DE/DX = 0.0 ! ! D94 D(16,4,9,3) -177.5842 -DE/DX = 0.0 ! ! D95 D(16,4,9,5) 156.1265 -DE/DX = 0.0 ! ! D96 D(16,4,9,10) 82.2078 -DE/DX = 0.0 ! ! D97 D(16,4,9,11) -155.0079 -DE/DX = 0.0 ! ! D98 D(12,4,15,1) 116.2699 -DE/DX = 0.0 ! ! D99 D(3,5,9,11) -51.7501 -DE/DX = 0.0 ! ! D100 D(4,7,9,12) 51.741 -DE/DX = 0.0 ! ! D101 D(4,9,11,1) -0.0005 -DE/DX = 0.0 ! ! D102 D(4,9,11,6) -23.5635 -DE/DX = 0.0 ! ! D103 D(4,9,11,13) 79.5433 -DE/DX = 0.0 ! ! D104 D(4,9,11,14) -134.05 -DE/DX = 0.0 ! ! D105 D(7,9,11,1) 20.3806 -DE/DX = 0.0 ! ! D106 D(7,9,11,6) -3.1825 -DE/DX = 0.0 ! ! D107 D(7,9,11,13) 99.9244 -DE/DX = 0.0 ! ! D108 D(7,9,11,14) -113.6689 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) 115.8577 -DE/DX = 0.0 ! ! D110 D(10,9,11,6) 92.2947 -DE/DX = 0.0 ! ! D111 D(10,9,11,13) -164.5985 -DE/DX = 0.0 ! ! D112 D(10,9,11,14) -18.1918 -DE/DX = 0.0 ! ! D113 D(12,9,11,1) -43.7033 -DE/DX = 0.0 ! ! D114 D(12,9,11,6) -67.2664 -DE/DX = 0.0 ! ! D115 D(12,9,11,13) 35.8405 -DE/DX = 0.0 ! ! D116 D(12,9,11,14) -177.7528 -DE/DX = 0.0 ! ! D117 D(3,9,12,1) 0.0051 -DE/DX = 0.0 ! ! D118 D(3,9,12,8) 23.5796 -DE/DX = 0.0 ! ! D119 D(3,9,12,15) -79.5344 -DE/DX = 0.0 ! ! D120 D(3,9,12,16) 134.0579 -DE/DX = 0.0 ! ! D121 D(5,9,12,1) -20.3732 -DE/DX = 0.0 ! ! D122 D(5,9,12,8) 3.2013 -DE/DX = 0.0 ! ! D123 D(5,9,12,15) -99.9127 -DE/DX = 0.0 ! ! D124 D(5,9,12,16) 113.6796 -DE/DX = 0.0 ! ! D125 D(10,9,12,1) -115.857 -DE/DX = 0.0 ! ! D126 D(10,9,12,8) -92.2825 -DE/DX = 0.0 ! ! D127 D(10,9,12,15) 164.6035 -DE/DX = 0.0 ! ! D128 D(10,9,12,16) 18.1958 -DE/DX = 0.0 ! ! D129 D(11,9,12,1) 43.7041 -DE/DX = 0.0 ! ! D130 D(11,9,12,8) 67.2787 -DE/DX = 0.0 ! ! D131 D(11,9,12,15) -35.8354 -DE/DX = 0.0 ! ! D132 D(11,9,12,16) 177.757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406314 0.000867 0.307868 2 1 0 -1.775651 0.001080 1.318361 3 6 0 -0.981300 1.206858 -0.235442 4 6 0 -0.982813 -1.205636 -0.235477 5 1 0 -0.849536 1.278879 -1.299123 6 1 0 -1.295013 2.126504 0.226714 7 1 0 -0.851058 -1.277753 -1.299152 8 1 0 -1.297712 -2.124918 0.226595 9 6 0 1.406240 -0.000946 -0.307839 10 1 0 1.774840 -0.001261 -1.318608 11 6 0 0.982978 1.205627 0.235505 12 6 0 0.981413 -1.206891 0.235671 13 1 0 0.851622 1.277859 1.299210 14 1 0 1.297561 2.124832 -0.226927 15 1 0 0.849884 -1.278777 1.299379 16 1 0 1.294847 -2.126581 -0.226578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389330 2.121131 0.000000 4 C 1.389326 2.121123 2.412494 0.000000 5 H 2.127378 3.056416 1.074228 2.705905 0.000000 6 H 2.130095 2.437239 1.075989 3.378498 1.801415 7 H 2.127368 3.056413 2.705871 1.074228 2.556633 8 H 2.130109 2.437262 3.378510 1.075989 3.756929 9 C 2.879159 3.573368 2.676636 2.676581 2.776530 10 H 3.572838 4.422623 3.198298 3.198178 2.920015 11 C 2.676826 3.198991 2.019946 3.146482 2.391350 12 C 2.676776 3.198877 3.146486 2.019942 3.447756 13 H 2.777002 2.921146 2.391611 3.447921 3.105684 14 H 3.479680 4.042632 2.456819 4.036360 2.544654 15 H 2.776871 2.920929 3.447795 2.391634 4.022666 16 H 3.479646 4.042491 4.036426 2.456818 4.164839 6 7 8 9 10 6 H 0.000000 7 H 3.756905 0.000000 8 H 4.251423 1.801414 0.000000 9 C 3.479736 2.776387 3.479689 0.000000 10 H 4.042203 2.919785 4.042048 1.075881 0.000000 11 C 2.457099 3.447613 4.036603 1.389314 2.121060 12 C 4.036548 2.391370 2.457086 1.389310 2.121050 13 H 2.545288 4.022655 4.165217 2.127334 3.056379 14 H 2.631964 4.164591 5.000151 2.130092 2.437178 15 H 4.164989 3.105731 2.545386 2.127330 3.056378 16 H 5.000158 2.544765 2.631868 2.130102 2.437192 11 12 13 14 15 11 C 0.000000 12 C 2.412519 0.000000 13 H 1.074216 2.705909 0.000000 14 H 1.075985 3.378509 1.801478 0.000000 15 H 2.705883 1.074217 2.556636 3.756938 0.000000 16 H 3.378520 1.075986 3.756952 4.251414 1.801474 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 1.412667 -0.000065 -0.277335 2 1 0 1.803780 -0.000128 -1.279600 3 6 0 0.976806 1.206226 0.256636 4 6 0 0.976701 -1.206269 0.256737 5 1 0 0.822108 1.278365 1.317216 6 1 0 1.301062 2.125648 -0.198637 7 1 0 0.821915 -1.278268 1.317313 8 1 0 1.300907 -2.125775 -0.198401 9 6 0 -1.412550 0.000023 0.277377 10 1 0 -1.802932 -0.000017 1.279935 11 6 0 -0.976823 1.206297 -0.256699 12 6 0 -0.976872 -1.206221 -0.256798 13 1 0 -0.822436 1.278411 -1.317314 14 1 0 -1.300722 2.125726 0.198807 15 1 0 -0.822409 -1.278225 -1.317410 16 1 0 -1.300850 -2.125688 0.198575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904684 4.0347100 2.4718198 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61257 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95874 2.00075 2.28258 2.30806 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303528 0.407690 0.438451 0.438449 -0.049698 -0.044482 2 H 0.407690 0.468907 -0.042432 -0.042433 0.002276 -0.002382 3 C 0.438451 -0.042432 5.373429 -0.112798 0.397053 0.387648 4 C 0.438449 -0.042433 -0.112798 5.373441 0.000551 0.003386 5 H -0.049698 0.002276 0.397053 0.000551 0.474432 -0.024082 6 H -0.044482 -0.002382 0.387648 0.003386 -0.024082 0.471751 7 H -0.049700 0.002276 0.000552 0.397053 0.001854 -0.000042 8 H -0.044479 -0.002382 0.003386 0.387647 -0.000042 -0.000062 9 C -0.052675 0.000011 -0.055858 -0.055866 -0.006392 0.001084 10 H 0.000011 0.000004 0.000219 0.000218 0.000402 -0.000017 11 C -0.055823 0.000218 0.093273 -0.018448 -0.021064 -0.010550 12 C -0.055830 0.000218 -0.018448 0.093273 0.000461 0.000187 13 H -0.006379 0.000400 -0.021037 0.000461 0.000964 -0.000567 14 H 0.001084 -0.000016 -0.010567 0.000187 -0.000568 -0.000291 15 H -0.006380 0.000401 0.000462 -0.021036 -0.000005 -0.000011 16 H 0.001084 -0.000016 0.000187 -0.010567 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049700 -0.044479 -0.052675 0.000011 -0.055823 -0.055830 2 H 0.002276 -0.002382 0.000011 0.000004 0.000218 0.000218 3 C 0.000552 0.003386 -0.055858 0.000219 0.093273 -0.018448 4 C 0.397053 0.387647 -0.055866 0.000218 -0.018448 0.093273 5 H 0.001854 -0.000042 -0.006392 0.000402 -0.021064 0.000461 6 H -0.000042 -0.000062 0.001084 -0.000017 -0.010550 0.000187 7 H 0.474433 -0.024081 -0.006394 0.000402 0.000462 -0.021064 8 H -0.024081 0.471743 0.001084 -0.000017 0.000187 -0.010551 9 C -0.006394 0.001084 5.303587 0.407689 0.438453 0.438451 10 H 0.000402 -0.000017 0.407689 0.468961 -0.042448 -0.042450 11 C 0.000462 0.000187 0.438453 -0.042448 5.373429 -0.112795 12 C -0.021064 -0.010551 0.438451 -0.042450 -0.112795 5.373441 13 H -0.000005 -0.000011 -0.049700 0.002277 0.397043 0.000550 14 H -0.000011 0.000000 -0.044484 -0.002382 0.387650 0.003386 15 H 0.000964 -0.000566 -0.049700 0.002277 0.000550 0.397042 16 H -0.000567 -0.000291 -0.044482 -0.002382 0.003386 0.387649 13 14 15 16 1 C -0.006379 0.001084 -0.006380 0.001084 2 H 0.000400 -0.000016 0.000401 -0.000016 3 C -0.021037 -0.010567 0.000462 0.000187 4 C 0.000461 0.000187 -0.021036 -0.010567 5 H 0.000964 -0.000568 -0.000005 -0.000011 6 H -0.000567 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000964 -0.000567 8 H -0.000011 0.000000 -0.000566 -0.000291 9 C -0.049700 -0.044484 -0.049700 -0.044482 10 H 0.002277 -0.002382 0.002277 -0.002382 11 C 0.397043 0.387650 0.000550 0.003386 12 C 0.000550 0.003386 0.397042 0.387649 13 H 0.474392 -0.024070 0.001855 -0.000042 14 H -0.024070 0.471734 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474394 -0.024070 16 H -0.000042 -0.000062 -0.024070 0.471728 Mulliken atomic charges: 1 1 C -0.224849 2 H 0.207260 3 C -0.433518 4 C -0.433519 5 H 0.223869 6 H 0.218429 7 H 0.223868 8 H 0.218433 9 C -0.224807 10 H 0.207232 11 C -0.433522 12 C -0.433522 13 H 0.223868 14 H 0.218453 15 H 0.223867 16 H 0.218457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017589 3 C 0.008779 4 C 0.008783 9 C -0.017574 11 C 0.008799 12 C 0.008803 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3844 YY= -35.6401 ZZ= -36.8780 XY= 0.0003 XZ= -2.0269 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4169 YY= 3.3274 ZZ= 2.0895 XY= 0.0003 XZ= -2.0269 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0083 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0004 XXY= -0.0004 XXZ= -0.0049 XZZ= -0.0017 YZZ= 0.0004 YYZ= 0.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6205 YYYY= -308.2526 ZZZZ= -86.4860 XXXY= 0.0021 XXXZ= -13.2167 YYYX= 0.0006 YYYZ= 0.0005 ZZZX= -2.6617 ZZZY= 0.0001 XXYY= -111.4665 XXZZ= -73.4697 YYZZ= -68.8282 XXYZ= 0.0002 YYXZ= -4.0318 ZZXY= 0.0001 N-N= 2.317675375436D+02 E-N=-1.001875366360D+03 KE= 2.312270637574D+02 1|1|UNPC-CHWS-LAP86|FTS|RHF|3-21G|C6H10|JS4310|25-Oct-2012|0||# opt=(t s,modredundant) hf/3-21g||Title Card Required||0,1|C,-1.4063139204,0.0 008673186,0.307867968|H,-1.7756508821,0.0010803221,1.3183605057|C,-0.9 813001885,1.2068582798,-0.2354418806|C,-0.9828132512,-1.2056356925,-0. 235476597|H,-0.849535933,1.2788793331,-1.2991227828|H,-1.2950134657,2. 1265042934,0.2267137991|H,-0.8510575059,-1.2777533258,-1.2991518577|H, -1.2977123333,-2.1249182856,0.2265952861|C,1.4062395467,-0.0009463502, -0.3078390188|H,1.774839909,-0.0012614387,-1.3186080825|C,0.9829778481 ,1.2056273534,0.235505067|C,0.9814130192,-1.2068906478,0.2356713426|H, 0.8516217096,1.2778590666,1.2992102029|H,1.2975612983,2.1248324628,-0. 2269274059|H,0.8498841122,-1.2787766028,1.2993793378|H,1.2948465771,-2 .1265808164,-0.2265779137||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 619322|RMSD=2.153e-009|RMSF=5.438e-005|Dipole=-0.0001038,-0.000036,-0. 0000081|Quadrupole=-4.0899019,2.4738456,1.6160563,0.0041319,-1.3848133 ,0.000848|PG=C01 [X(C6H10)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 19:41:57 2012.