Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42499/Gau-8199.inp -scrdir=/home/scan-user-1/run/42499/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 8200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 25-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5379140.cx1/rwf -------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g geom=connectivity -------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 3 B8 1 A7 2 D6 0 C 3 B9 1 A8 2 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 C 11 B12 10 A11 3 D10 0 H 11 B13 10 A12 3 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.37602 B2 1.38779 B3 1.07451 B4 1.07331 B5 1.07597 B6 1.07427 B7 1.07269 B8 2.57845 B9 2.17022 B10 1.38777 B11 1.07328 B12 1.37602 B13 1.07597 B14 1.07428 B15 1.07271 A1 121.87066 A2 119.73035 A3 119.42836 A4 118.22342 A5 120.18808 A6 119.9717 A7 124.26695 A8 100.0336 A9 100.04199 A10 94.88214 A11 121.86569 A12 117.99777 A13 120.19422 A14 119.9788 D1 -179.44151 D2 29.38635 D3 -163.96803 D4 177.8949 D5 -27.81691 D6 -70.98704 D7 -72.10179 D8 54.99444 D9 -66.06511 D10 -72.10372 D11 91.8751 D12 177.83966 D13 -27.83087 The following ModRedundant input section has been read: B 2 13 D B 3 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.376 estimate D2E/DX2 ! ! R2 R(1,3) 1.3878 estimate D2E/DX2 ! ! R3 R(1,6) 1.076 estimate D2E/DX2 ! ! R4 R(1,10) 2.7722 estimate D2E/DX2 ! ! R5 R(1,13) 2.7824 estimate D2E/DX2 ! ! R6 R(2,7) 1.0743 estimate D2E/DX2 ! ! R7 R(2,8) 1.0727 estimate D2E/DX2 ! ! R8 R(2,11) 2.7823 estimate D2E/DX2 ! ! R9 R(2,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,15) 2.5927 estimate D2E/DX2 ! ! R11 R(2,16) 2.5023 estimate D2E/DX2 ! ! R12 R(3,4) 1.0745 estimate D2E/DX2 ! ! R13 R(3,5) 1.0733 estimate D2E/DX2 ! ! R14 R(3,9) 2.5785 estimate D2E/DX2 ! ! R15 R(3,10) 2.1702 calc D2E/DXDY, step= 0.0026 ! ! R16 R(3,11) 2.7724 estimate D2E/DX2 ! ! R17 R(3,12) 2.5016 estimate D2E/DX2 ! ! R18 R(4,10) 2.5788 estimate D2E/DX2 ! ! R19 R(5,10) 2.5018 estimate D2E/DX2 ! ! R20 R(7,13) 2.5934 estimate D2E/DX2 ! ! R21 R(8,13) 2.5022 estimate D2E/DX2 ! ! R22 R(9,10) 1.0745 estimate D2E/DX2 ! ! R23 R(10,11) 1.3878 estimate D2E/DX2 ! ! R24 R(10,12) 1.0733 estimate D2E/DX2 ! ! R25 R(11,13) 1.376 estimate D2E/DX2 ! ! R26 R(11,14) 1.076 estimate D2E/DX2 ! ! R27 R(13,15) 1.0743 estimate D2E/DX2 ! ! R28 R(13,16) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8707 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.2234 estimate D2E/DX2 ! ! A3 A(2,1,10) 97.7669 estimate D2E/DX2 ! ! A4 A(3,1,6) 118.0002 estimate D2E/DX2 ! ! A5 A(3,1,13) 97.0151 estimate D2E/DX2 ! ! A6 A(6,1,10) 108.7613 estimate D2E/DX2 ! ! A7 A(6,1,13) 108.9046 estimate D2E/DX2 ! ! A8 A(10,1,13) 51.5576 estimate D2E/DX2 ! ! A9 A(1,2,7) 120.1881 estimate D2E/DX2 ! ! A10 A(1,2,8) 119.9717 estimate D2E/DX2 ! ! A11 A(1,2,11) 82.5043 estimate D2E/DX2 ! ! A12 A(1,2,15) 123.7329 estimate D2E/DX2 ! ! A13 A(1,2,16) 88.8471 estimate D2E/DX2 ! ! A14 A(7,2,8) 115.0522 estimate D2E/DX2 ! ! A15 A(7,2,11) 128.0659 estimate D2E/DX2 ! ! A16 A(7,2,15) 86.2512 estimate D2E/DX2 ! ! A17 A(7,2,16) 84.71 estimate D2E/DX2 ! ! A18 A(8,2,11) 81.5508 estimate D2E/DX2 ! ! A19 A(8,2,15) 80.0885 estimate D2E/DX2 ! ! A20 A(8,2,16) 118.3949 estimate D2E/DX2 ! ! A21 A(11,2,15) 46.5117 estimate D2E/DX2 ! ! A22 A(11,2,16) 47.0721 estimate D2E/DX2 ! ! A23 A(15,2,16) 41.6016 estimate D2E/DX2 ! ! A24 A(1,3,4) 119.7303 estimate D2E/DX2 ! ! A25 A(1,3,5) 119.4284 estimate D2E/DX2 ! ! A26 A(1,3,9) 124.267 estimate D2E/DX2 ! ! A27 A(1,3,11) 82.7129 estimate D2E/DX2 ! ! A28 A(1,3,12) 89.2398 estimate D2E/DX2 ! ! A29 A(4,3,5) 114.7672 estimate D2E/DX2 ! ! A30 A(4,3,9) 87.016 estimate D2E/DX2 ! ! A31 A(4,3,11) 129.2015 estimate D2E/DX2 ! ! A32 A(4,3,12) 85.4646 estimate D2E/DX2 ! ! A33 A(5,3,9) 81.5446 estimate D2E/DX2 ! ! A34 A(5,3,11) 82.8131 estimate D2E/DX2 ! ! A35 A(5,3,12) 119.9777 estimate D2E/DX2 ! ! A36 A(9,3,11) 46.8661 estimate D2E/DX2 ! ! A37 A(9,3,12) 41.6897 estimate D2E/DX2 ! ! A38 A(11,3,12) 47.3223 estimate D2E/DX2 ! ! A39 A(1,10,4) 46.865 estimate D2E/DX2 ! ! A40 A(1,10,5) 47.3241 estimate D2E/DX2 ! ! A41 A(1,10,9) 129.1846 estimate D2E/DX2 ! ! A42 A(1,10,11) 82.7188 estimate D2E/DX2 ! ! A43 A(1,10,12) 82.8068 estimate D2E/DX2 ! ! A44 A(4,10,5) 41.6855 estimate D2E/DX2 ! ! A45 A(4,10,9) 86.9998 estimate D2E/DX2 ! ! A46 A(4,10,11) 124.2708 estimate D2E/DX2 ! ! A47 A(4,10,12) 81.5412 estimate D2E/DX2 ! ! A48 A(5,10,9) 85.4466 estimate D2E/DX2 ! ! A49 A(5,10,11) 89.2476 estimate D2E/DX2 ! ! A50 A(5,10,12) 119.9709 estimate D2E/DX2 ! ! A51 A(9,10,11) 119.7339 estimate D2E/DX2 ! ! A52 A(9,10,12) 114.7713 estimate D2E/DX2 ! ! A53 A(11,10,12) 119.4288 estimate D2E/DX2 ! ! A54 A(2,11,3) 51.5582 estimate D2E/DX2 ! ! A55 A(2,11,10) 97.0094 estimate D2E/DX2 ! ! A56 A(2,11,14) 108.89 estimate D2E/DX2 ! ! A57 A(3,11,13) 97.7679 estimate D2E/DX2 ! ! A58 A(3,11,14) 108.7436 estimate D2E/DX2 ! ! A59 A(10,11,13) 121.8657 estimate D2E/DX2 ! ! A60 A(10,11,14) 117.9978 estimate D2E/DX2 ! ! A61 A(13,11,14) 118.2251 estimate D2E/DX2 ! ! A62 A(1,13,7) 46.5048 estimate D2E/DX2 ! ! A63 A(1,13,8) 47.0706 estimate D2E/DX2 ! ! A64 A(1,13,11) 82.5035 estimate D2E/DX2 ! ! A65 A(1,13,15) 128.0211 estimate D2E/DX2 ! ! A66 A(1,13,16) 81.5622 estimate D2E/DX2 ! ! A67 A(7,13,8) 41.5947 estimate D2E/DX2 ! ! A68 A(7,13,11) 123.7218 estimate D2E/DX2 ! ! A69 A(7,13,15) 86.215 estimate D2E/DX2 ! ! A70 A(7,13,16) 80.1009 estimate D2E/DX2 ! ! A71 A(8,13,11) 88.8422 estimate D2E/DX2 ! ! A72 A(8,13,15) 84.6686 estimate D2E/DX2 ! ! A73 A(8,13,16) 118.4042 estimate D2E/DX2 ! ! A74 A(11,13,15) 120.1942 estimate D2E/DX2 ! ! A75 A(11,13,16) 119.9788 estimate D2E/DX2 ! ! A76 A(15,13,16) 115.0549 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 177.8949 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -27.8169 estimate D2E/DX2 ! ! D3 D(3,1,2,11) 47.8856 estimate D2E/DX2 ! ! D4 D(3,1,2,15) 70.5875 estimate D2E/DX2 ! ! D5 D(3,1,2,16) 94.6941 estimate D2E/DX2 ! ! D6 D(6,1,2,7) 13.9269 estimate D2E/DX2 ! ! D7 D(6,1,2,8) 168.2151 estimate D2E/DX2 ! ! D8 D(6,1,2,11) -116.0824 estimate D2E/DX2 ! ! D9 D(6,1,2,15) -93.3805 estimate D2E/DX2 ! ! D10 D(6,1,2,16) -69.2739 estimate D2E/DX2 ! ! D11 D(10,1,2,7) 130.1335 estimate D2E/DX2 ! ! D12 D(10,1,2,8) -75.5784 estimate D2E/DX2 ! ! D13 D(10,1,2,11) 0.1242 estimate D2E/DX2 ! ! D14 D(10,1,2,15) 22.8261 estimate D2E/DX2 ! ! D15 D(10,1,2,16) 46.9327 estimate D2E/DX2 ! ! D16 D(2,1,3,4) -179.4415 estimate D2E/DX2 ! ! D17 D(2,1,3,5) 29.3863 estimate D2E/DX2 ! ! D18 D(2,1,3,9) -70.987 estimate D2E/DX2 ! ! D19 D(2,1,3,11) -48.0839 estimate D2E/DX2 ! ! D20 D(2,1,3,12) -95.1028 estimate D2E/DX2 ! ! D21 D(6,1,3,4) -15.4393 estimate D2E/DX2 ! ! D22 D(6,1,3,5) -166.6114 estimate D2E/DX2 ! ! D23 D(6,1,3,9) 93.0152 estimate D2E/DX2 ! ! D24 D(6,1,3,11) 115.9184 estimate D2E/DX2 ! ! D25 D(6,1,3,12) 68.8995 estimate D2E/DX2 ! ! D26 D(13,1,3,4) -131.2337 estimate D2E/DX2 ! ! D27 D(13,1,3,5) 77.5942 estimate D2E/DX2 ! ! D28 D(13,1,3,9) -22.7792 estimate D2E/DX2 ! ! D29 D(13,1,3,11) 0.124 estimate D2E/DX2 ! ! D30 D(13,1,3,12) -46.8949 estimate D2E/DX2 ! ! D31 D(2,1,10,4) 153.5993 estimate D2E/DX2 ! ! D32 D(2,1,10,5) 95.4786 estimate D2E/DX2 ! ! D33 D(2,1,10,9) 122.4977 estimate D2E/DX2 ! ! D34 D(2,1,10,11) -0.2488 estimate D2E/DX2 ! ! D35 D(2,1,10,12) -121.2724 estimate D2E/DX2 ! ! D36 D(6,1,10,4) -83.0061 estimate D2E/DX2 ! ! D37 D(6,1,10,5) -141.1267 estimate D2E/DX2 ! ! D38 D(6,1,10,9) -114.1077 estimate D2E/DX2 ! ! D39 D(6,1,10,11) 123.1458 estimate D2E/DX2 ! ! D40 D(6,1,10,12) 2.1222 estimate D2E/DX2 ! ! D41 D(13,1,10,4) 177.3664 estimate D2E/DX2 ! ! D42 D(13,1,10,5) 119.2457 estimate D2E/DX2 ! ! D43 D(13,1,10,9) 146.2648 estimate D2E/DX2 ! ! D44 D(13,1,10,11) 23.5183 estimate D2E/DX2 ! ! D45 D(13,1,10,12) -97.5053 estimate D2E/DX2 ! ! D46 D(3,1,13,7) -153.982 estimate D2E/DX2 ! ! D47 D(3,1,13,8) -95.6766 estimate D2E/DX2 ! ! D48 D(3,1,13,11) -0.2499 estimate D2E/DX2 ! ! D49 D(3,1,13,15) -123.0037 estimate D2E/DX2 ! ! D50 D(3,1,13,16) 121.6896 estimate D2E/DX2 ! ! D51 D(6,1,13,7) 83.1894 estimate D2E/DX2 ! ! D52 D(6,1,13,8) 141.4949 estimate D2E/DX2 ! ! D53 D(6,1,13,11) -123.0784 estimate D2E/DX2 ! ! D54 D(6,1,13,15) 114.1677 estimate D2E/DX2 ! ! D55 D(6,1,13,16) -1.139 estimate D2E/DX2 ! ! D56 D(10,1,13,7) -177.4758 estimate D2E/DX2 ! ! D57 D(10,1,13,8) -119.1704 estimate D2E/DX2 ! ! D58 D(10,1,13,11) -23.7437 estimate D2E/DX2 ! ! D59 D(10,1,13,15) -146.4975 estimate D2E/DX2 ! ! D60 D(10,1,13,16) 98.1958 estimate D2E/DX2 ! ! D61 D(1,2,11,3) -23.7424 estimate D2E/DX2 ! ! D62 D(1,2,11,10) -0.2476 estimate D2E/DX2 ! ! D63 D(1,2,11,14) -123.0653 estimate D2E/DX2 ! ! D64 D(7,2,11,3) -146.5043 estimate D2E/DX2 ! ! D65 D(7,2,11,10) -123.0095 estimate D2E/DX2 ! ! D66 D(7,2,11,14) 114.1728 estimate D2E/DX2 ! ! D67 D(8,2,11,3) 98.1923 estimate D2E/DX2 ! ! D68 D(8,2,11,10) 121.6871 estimate D2E/DX2 ! ! D69 D(8,2,11,14) -1.1306 estimate D2E/DX2 ! ! D70 D(15,2,11,3) -177.486 estimate D2E/DX2 ! ! D71 D(15,2,11,10) -153.9913 estimate D2E/DX2 ! ! D72 D(15,2,11,14) 83.1911 estimate D2E/DX2 ! ! D73 D(16,2,11,3) -119.1748 estimate D2E/DX2 ! ! D74 D(16,2,11,10) -95.6801 estimate D2E/DX2 ! ! D75 D(16,2,11,14) 141.5023 estimate D2E/DX2 ! ! D76 D(1,3,11,2) 23.517 estimate D2E/DX2 ! ! D77 D(1,3,11,13) -0.2511 estimate D2E/DX2 ! ! D78 D(1,3,11,14) 123.139 estimate D2E/DX2 ! ! D79 D(4,3,11,2) 146.2598 estimate D2E/DX2 ! ! D80 D(4,3,11,13) 122.4917 estimate D2E/DX2 ! ! D81 D(4,3,11,14) -114.1182 estimate D2E/DX2 ! ! D82 D(5,3,11,2) -97.506 estimate D2E/DX2 ! ! D83 D(5,3,11,13) -121.2741 estimate D2E/DX2 ! ! D84 D(5,3,11,14) 2.116 estimate D2E/DX2 ! ! D85 D(9,3,11,2) 177.3669 estimate D2E/DX2 ! ! D86 D(9,3,11,13) 153.5988 estimate D2E/DX2 ! ! D87 D(9,3,11,14) -83.0111 estimate D2E/DX2 ! ! D88 D(12,3,11,2) 119.2396 estimate D2E/DX2 ! ! D89 D(12,3,11,13) 95.4716 estimate D2E/DX2 ! ! D90 D(12,3,11,14) -141.1384 estimate D2E/DX2 ! ! D91 D(1,10,11,2) 0.1228 estimate D2E/DX2 ! ! D92 D(1,10,11,13) -48.0838 estimate D2E/DX2 ! ! D93 D(1,10,11,14) 115.895 estimate D2E/DX2 ! ! D94 D(4,10,11,2) -22.7825 estimate D2E/DX2 ! ! D95 D(4,10,11,13) -70.9891 estimate D2E/DX2 ! ! D96 D(4,10,11,14) 92.9897 estimate D2E/DX2 ! ! D97 D(5,10,11,2) -46.8973 estimate D2E/DX2 ! ! D98 D(5,10,11,13) -95.1039 estimate D2E/DX2 ! ! D99 D(5,10,11,14) 68.8749 estimate D2E/DX2 ! ! D100 D(9,10,11,2) -131.2195 estimate D2E/DX2 ! ! D101 D(9,10,11,13) -179.4261 estimate D2E/DX2 ! ! D102 D(9,10,11,14) -15.4473 estimate D2E/DX2 ! ! D103 D(12,10,11,2) 77.5892 estimate D2E/DX2 ! ! D104 D(12,10,11,13) 29.3826 estimate D2E/DX2 ! ! D105 D(12,10,11,14) -166.6386 estimate D2E/DX2 ! ! D106 D(3,11,13,1) 0.1253 estimate D2E/DX2 ! ! D107 D(3,11,13,7) 22.8312 estimate D2E/DX2 ! ! D108 D(3,11,13,8) 46.9331 estimate D2E/DX2 ! ! D109 D(3,11,13,15) 130.0823 estimate D2E/DX2 ! ! D110 D(3,11,13,16) -75.5883 estimate D2E/DX2 ! ! D111 D(10,11,13,1) 47.8827 estimate D2E/DX2 ! ! D112 D(10,11,13,7) 70.5886 estimate D2E/DX2 ! ! D113 D(10,11,13,8) 94.6905 estimate D2E/DX2 ! ! D114 D(10,11,13,15) 177.8397 estimate D2E/DX2 ! ! D115 D(10,11,13,16) -27.8309 estimate D2E/DX2 ! ! D116 D(14,11,13,1) -116.0612 estimate D2E/DX2 ! ! D117 D(14,11,13,7) -93.3553 estimate D2E/DX2 ! ! D118 D(14,11,13,8) -69.2534 estimate D2E/DX2 ! ! D119 D(14,11,13,15) 13.8958 estimate D2E/DX2 ! ! D120 D(14,11,13,16) 168.2252 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.376023 3 6 0 1.178573 0.000000 -0.732760 4 1 0 1.138467 0.009095 -1.806485 5 1 0 2.056502 -0.458712 -0.319466 6 1 0 -0.911178 0.261826 -0.508839 7 1 0 -0.927949 0.034109 1.916208 8 1 0 0.821861 -0.433628 1.911909 9 1 0 2.778043 2.014641 -0.909764 10 6 0 1.846453 2.033602 -0.374649 11 6 0 1.849935 2.046329 1.013059 12 1 0 1.032915 2.491513 -0.904178 13 6 0 0.683138 2.058915 1.742347 14 1 0 2.763012 1.784142 1.518297 15 1 0 0.716641 2.033601 2.815802 16 1 0 -0.204736 2.493399 1.325676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376023 0.000000 3 C 1.387794 2.415781 0.000000 4 H 2.135317 3.380021 1.074512 0.000000 5 H 2.131121 2.704496 1.073307 1.809104 0.000000 6 H 1.075971 2.109858 2.117959 2.439017 3.059765 7 H 2.129344 1.074268 3.384617 4.257833 3.761390 8 H 2.125767 1.072690 2.703618 3.758017 2.550294 9 H 3.550208 4.123242 2.578452 2.741265 2.643209 10 C 2.772235 3.257265 2.170217 2.578765 2.501759 11 C 2.938709 2.782349 2.772377 3.550541 2.844912 12 H 2.844660 3.531836 2.501647 2.643426 3.177019 13 C 2.782369 2.200000 3.257413 4.123505 3.532087 14 H 3.622516 3.292057 3.280376 4.104158 2.984446 15 H 3.546526 2.592696 4.115970 5.063803 4.223358 16 H 2.831319 2.502297 3.516780 4.217392 4.066282 6 7 8 9 10 6 H 0.000000 7 H 2.435772 0.000000 8 H 3.057303 1.811252 0.000000 9 H 4.104078 5.063892 4.216931 0.000000 10 C 3.280506 4.116224 3.516441 1.074508 0.000000 11 C 3.622757 3.547019 2.831087 2.135331 1.387771 12 H 2.984509 4.223553 4.065875 1.809119 1.073279 13 C 3.292295 2.593389 2.502152 3.379982 2.415701 14 H 4.463899 4.104161 2.973466 2.439023 2.117913 15 H 4.103927 2.740787 2.629698 4.257884 3.384591 16 H 2.973957 2.630564 3.156748 3.758108 2.703682 11 12 13 14 15 11 C 0.000000 12 H 2.131082 0.000000 13 C 1.376020 2.704363 0.000000 14 H 1.075973 3.059738 2.109875 0.000000 15 H 2.129413 3.761378 1.074276 2.435853 0.000000 16 H 2.125858 2.550300 1.072713 3.057397 1.811305 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 1.437793 -0.003144 -0.302693 2 6 0 1.070017 -1.206610 0.253946 3 6 0 1.055166 1.209126 0.254058 4 1 0 1.354289 2.128713 -0.214409 5 1 0 0.894179 1.275625 1.313137 6 1 0 1.803903 -0.001202 -1.314461 7 1 0 1.352816 -2.129118 -0.218341 8 1 0 0.882983 -1.274638 1.308012 9 1 0 -1.353226 2.129174 0.214422 10 6 0 -1.054723 1.209412 -0.254087 11 6 0 -1.437885 -0.002651 0.302688 12 1 0 -0.893610 1.275792 -1.313126 13 6 0 -1.070547 -1.206238 -0.253977 14 1 0 -1.803666 -0.000521 1.314575 15 1 0 -1.352907 -2.128708 0.218666 16 1 0 -0.883685 -1.274484 -1.308082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640377 3.6933179 2.3417601 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 228.0514765426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615922827 A.U. after 12 cycles Convg = 0.2836D-08 -V/T = 2.0021 ********************************************************************** 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 -- -11.17133 -11.17064 -11.16902 -11.16835 -11.15267 Alpha occ. eigenvalues -- -11.15265 -1.09034 -1.03892 -0.94113 -0.87885 Alpha occ. eigenvalues -- -0.75854 -0.74721 -0.65323 -0.63647 -0.60355 Alpha occ. eigenvalues -- -0.57835 -0.52955 -0.51194 -0.50430 -0.49679 Alpha occ. eigenvalues -- -0.47990 -0.30346 -0.30117 Alpha virt. eigenvalues -- 0.16180 0.16717 0.28168 0.28804 0.31284 Alpha virt. eigenvalues -- 0.32118 0.32737 0.32993 0.37711 0.38161 Alpha virt. eigenvalues -- 0.38723 0.38757 0.41751 0.53879 0.53991 Alpha virt. eigenvalues -- 0.58175 0.58546 0.87611 0.88018 0.88693 Alpha virt. eigenvalues -- 0.93243 0.98139 0.99513 1.06360 1.07182 Alpha virt. eigenvalues -- 1.07195 1.08428 1.11891 1.13155 1.18518 Alpha virt. eigenvalues -- 1.24489 1.29936 1.30277 1.31658 1.33830 Alpha virt. eigenvalues -- 1.34714 1.38134 1.40412 1.41170 1.43320 Alpha virt. eigenvalues -- 1.46192 1.50848 1.60839 1.65010 1.65447 Alpha virt. eigenvalues -- 1.75909 1.87016 1.97482 2.23929 2.26410 Alpha virt. eigenvalues -- 2.67107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274998 0.450886 0.431242 -0.045703 -0.051433 0.406024 2 C 0.450886 5.309025 -0.106467 0.003111 0.000654 -0.041262 3 C 0.431242 -0.106467 5.308362 0.389101 0.396321 -0.040742 4 H -0.045703 0.003111 0.389101 0.471990 -0.023729 -0.002154 5 H -0.051433 0.000654 0.396321 -0.023729 0.471343 0.002192 6 H 0.406024 -0.041262 -0.040742 -0.002154 0.002192 0.464543 7 H -0.046300 0.390017 0.003065 -0.000058 -0.000018 -0.002161 8 H -0.051678 0.397873 0.000507 -0.000017 0.001814 0.002210 9 H 0.000569 0.000133 -0.007598 -0.000040 -0.000251 -0.000008 10 C -0.038677 -0.016986 0.110416 -0.007584 -0.012933 0.000177 11 C -0.039402 -0.036678 -0.038673 0.000569 -0.003777 0.000025 12 H -0.003779 0.000338 -0.012935 -0.000250 0.000560 0.000270 13 C -0.036660 0.082513 -0.016985 0.000133 0.000338 0.000100 14 H 0.000025 0.000101 0.000176 -0.000008 0.000270 0.000003 15 H 0.000528 -0.006159 0.000123 0.000000 -0.000006 -0.000008 16 H -0.004068 -0.012031 0.000330 -0.000006 0.000002 0.000279 7 8 9 10 11 12 1 C -0.046300 -0.051678 0.000569 -0.038677 -0.039402 -0.003779 2 C 0.390017 0.397873 0.000133 -0.016986 -0.036678 0.000338 3 C 0.003065 0.000507 -0.007598 0.110416 -0.038673 -0.012935 4 H -0.000058 -0.000017 -0.000040 -0.007584 0.000569 -0.000250 5 H -0.000018 0.001814 -0.000251 -0.012933 -0.003777 0.000560 6 H -0.002161 0.002210 -0.000008 0.000177 0.000025 0.000270 7 H 0.470231 -0.023598 0.000000 0.000123 0.000527 -0.000006 8 H -0.023598 0.468803 -0.000006 0.000331 -0.004069 0.000002 9 H 0.000000 -0.000006 0.471965 0.389103 -0.045697 -0.023721 10 C 0.000123 0.000331 0.389103 5.308323 0.431242 0.396321 11 C 0.000527 -0.004069 -0.045697 0.431242 5.275029 -0.051435 12 H -0.000006 0.000002 -0.023721 0.396321 -0.051435 0.471323 13 C -0.006144 -0.012043 0.003112 -0.106496 0.450907 0.000657 14 H -0.000008 0.000280 -0.002154 -0.040749 0.406029 0.002193 15 H -0.000074 -0.000282 -0.000058 0.003066 -0.046295 -0.000018 16 H -0.000280 0.000547 -0.000017 0.000508 -0.051662 0.001814 13 14 15 16 1 C -0.036660 0.000025 0.000528 -0.004068 2 C 0.082513 0.000101 -0.006159 -0.012031 3 C -0.016985 0.000176 0.000123 0.000330 4 H 0.000133 -0.000008 0.000000 -0.000006 5 H 0.000338 0.000270 -0.000006 0.000002 6 H 0.000100 0.000003 -0.000008 0.000279 7 H -0.006144 -0.000008 -0.000074 -0.000280 8 H -0.012043 0.000280 -0.000282 0.000547 9 H 0.003112 -0.002154 -0.000058 -0.000017 10 C -0.106496 -0.040749 0.003066 0.000508 11 C 0.450907 0.406029 -0.046295 -0.051662 12 H 0.000657 0.002193 -0.000018 0.001814 13 C 5.308965 -0.041257 0.390009 0.397866 14 H -0.041257 0.464545 -0.002160 0.002209 15 H 0.390009 -0.002160 0.470207 -0.023591 16 H 0.397866 0.002209 -0.023591 0.468764 Mulliken atomic charges: 1 1 C -0.246572 2 C -0.415067 3 C -0.416242 4 H 0.214646 5 H 0.218652 6 H 0.210512 7 H 0.214684 8 H 0.219327 9 H 0.214669 10 C -0.416184 11 C -0.246639 12 H 0.218668 13 C -0.415014 14 H 0.210504 15 H 0.214718 16 H 0.219338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036060 2 C 0.018944 3 C 0.017056 10 C 0.017153 11 C -0.036135 13 C 0.019041 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.4961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0056 Z= 0.0000 Tot= 0.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0072 YY= -35.6259 ZZ= -36.6321 XY= 0.0011 XZ= -1.9177 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2522 YY= 3.1292 ZZ= 2.1230 XY= 0.0011 XZ= -1.9177 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0092 YYY= -0.2724 ZZZ= 0.0000 XYY= 0.0026 XXY= 0.2701 XXZ= -0.0018 XZZ= -0.0006 YZZ= -0.0281 YYZ= 0.0015 XYZ= 0.0584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.6137 YYYY= -307.8171 ZZZZ= -87.0459 XXXY= 0.0059 XXXZ= -13.5527 YYYX= -0.0003 YYYZ= 0.0006 ZZZX= -2.6100 ZZZY= 0.0016 XXYY= -115.9883 XXZZ= -78.2931 YYZZ= -68.7711 XXYZ= 0.0019 YYXZ= -4.1227 ZZXY= 0.0016 N-N= 2.280514765426D+02 E-N=-9.943820804833D+02 KE= 2.311240095506D+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 -0.000028466 -0.000016579 0.000026730 2 6 0.001946860 0.005851994 0.001017092 3 6 0.004617769 0.013958327 0.002484721 4 1 0.000006536 0.000021959 0.000000844 5 1 -0.000004034 -0.000014754 -0.000011520 6 1 -0.000002635 0.000005469 -0.000004753 7 1 0.000003077 0.000021679 0.000002710 8 1 0.000010539 0.000012917 -0.000002296 9 1 -0.000002353 -0.000001408 -0.000003161 10 6 -0.004602986 -0.013970855 -0.002504061 11 6 -0.000016148 -0.000017995 0.000048186 12 1 0.000004751 0.000034413 -0.000015610 13 6 -0.001961270 -0.005898805 -0.001029087 14 1 0.000002931 0.000003086 0.000005419 15 1 0.000009179 0.000029232 -0.000009346 16 1 0.000016252 -0.000018678 -0.000005867 ------------------------------------------------------------------- Cartesian Forces: Max 0.013970855 RMS 0.003303271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003269119 RMS 0.000507289 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007292 RMS(Int)= 0.00029579 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000029 0.000085 -0.000016 2 6 0 0.000101 0.000254 1.376121 3 6 0 1.178600 0.000004 -0.732804 4 1 0 1.138491 0.009075 -1.806530 5 1 0 2.056538 -0.458711 -0.319509 6 1 0 -0.911155 0.261899 -0.508850 7 1 0 -0.928007 0.034232 1.916319 8 1 0 0.821959 -0.433538 1.912010 9 1 0 2.778069 2.014661 -0.909808 10 6 0 1.846476 2.033597 -0.374695 11 6 0 1.849932 2.046244 1.013027 12 1 0 1.032933 2.491512 -0.904232 13 6 0 0.683000 2.058661 1.742316 14 1 0 2.763009 1.784069 1.518272 15 1 0 0.716577 2.033479 2.815911 16 1 0 -0.204875 2.493309 1.325648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376137 0.000000 3 C 1.387807 2.415870 0.000000 4 H 2.135338 3.380130 1.074513 0.000000 5 H 2.131150 2.704579 1.073316 1.809106 0.000000 6 H 1.075971 2.109967 2.117975 2.439045 3.059792 7 H 2.129497 1.074408 3.384792 4.258010 3.761573 8 H 2.125898 1.072755 2.703737 3.758143 2.550392 9 H 3.550175 4.123155 2.578463 2.741295 2.643223 10 C 2.772169 3.257137 2.170207 2.578775 2.501754 11 C 2.938565 2.782047 2.772311 3.550508 2.844844 12 H 2.844592 3.531730 2.501643 2.643440 3.177025 13 C 2.782068 2.199428 3.257285 4.123418 3.531981 14 H 3.622410 3.291787 3.280333 4.104141 2.984394 15 H 3.546488 2.592361 4.116050 5.063910 4.223431 16 H 2.831172 2.501976 3.516788 4.217415 4.066320 6 7 8 9 10 6 H 0.000000 7 H 2.435891 0.000000 8 H 3.057431 1.811411 0.000000 9 H 4.104060 5.063999 4.216954 0.000000 10 C 3.280463 4.116305 3.516449 1.074509 0.000000 11 C 3.622651 3.546981 2.830940 2.135352 1.387784 12 H 2.984456 4.223626 4.065913 1.809121 1.073288 13 C 3.292025 2.593054 2.501832 3.380090 2.415790 14 H 4.463822 4.104140 2.973296 2.439051 2.117929 15 H 4.103906 2.740603 2.629509 4.258061 3.384766 16 H 2.973786 2.630375 3.156683 3.758233 2.703801 11 12 13 14 15 11 C 0.000000 12 H 2.131111 0.000000 13 C 1.376135 2.704445 0.000000 14 H 1.075973 3.059765 2.109984 0.000000 15 H 2.129566 3.761561 1.074416 2.435972 0.000000 16 H 2.125990 2.550398 1.072778 3.057525 1.811464 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 1.437722 -0.003125 -0.302678 2 6 0 1.069721 -1.206658 0.253953 3 6 0 1.055153 1.209168 0.254093 4 1 0 1.354314 2.128754 -0.214354 5 1 0 0.894129 1.275672 1.313175 6 1 0 1.803879 -0.001190 -1.314429 7 1 0 1.352719 -2.129254 -0.218361 8 1 0 0.882788 -1.274689 1.308103 9 1 0 -1.353250 2.129216 0.214366 10 6 0 -1.054709 1.209455 -0.254122 11 6 0 -1.437815 -0.002632 0.302672 12 1 0 -0.893558 1.275839 -1.313164 13 6 0 -1.070252 -1.206285 -0.253983 14 1 0 -1.803642 -0.000509 1.314543 15 1 0 -1.352812 -2.128843 0.218686 16 1 0 -0.883491 -1.274534 -1.308173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637075 3.6938960 2.3419221 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 228.0521017843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615929864 A.U. after 8 cycles Convg = 0.4879D-08 -V/T = 2.0021 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 0.000031739 -0.000034040 0.000016310 2 6 0.001910392 0.005880518 0.001054259 3 6 0.004537956 0.013896344 0.002519499 4 1 0.000004559 0.000027482 0.000000938 5 1 -0.000008733 -0.000003063 -0.000011633 6 1 -0.000002134 0.000005988 -0.000000605 7 1 0.000093597 0.000016837 -0.000045052 8 1 -0.000031631 0.000022184 -0.000027752 9 1 -0.000001415 -0.000006927 -0.000001383 10 6 -0.004589866 -0.013908169 -0.002418504 11 6 -0.000039165 -0.000000927 -0.000008515 12 1 0.000007281 0.000022752 -0.000011574 13 6 -0.001973641 -0.005926861 -0.000978354 14 1 -0.000000845 0.000002605 0.000007194 15 1 0.000001747 0.000033265 -0.000111323 16 1 0.000060158 -0.000027988 0.000016495 ------------------------------------------------------------------- Cartesian Forces: Max 0.013908169 RMS 0.003290648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003247414 RMS 0.000503989 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007306 RMS(Int)= 0.00029552 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.000084 0.000032 2 6 0 -0.000024 0.000005 1.376068 3 6 0 1.178711 0.000256 -0.732729 4 1 0 1.138530 0.009216 -1.806596 5 1 0 2.056641 -0.458624 -0.319435 6 1 0 -0.911176 0.261898 -0.508814 7 1 0 -0.927975 0.034090 1.916251 8 1 0 0.821843 -0.433627 1.911962 9 1 0 2.778103 2.014519 -0.909875 10 6 0 1.846352 2.033345 -0.374748 11 6 0 1.849907 2.046245 1.013076 12 1 0 1.032814 2.491425 -0.904279 13 6 0 0.683112 2.058910 1.742391 14 1 0 2.762989 1.784070 1.518309 15 1 0 0.716618 2.033620 2.815847 16 1 0 -0.204772 2.493398 1.325720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376036 0.000000 3 C 1.387910 2.415873 0.000000 4 H 2.135471 3.380198 1.074656 0.000000 5 H 2.131253 2.704615 1.073380 1.809268 0.000000 6 H 1.075971 2.109874 2.118070 2.439135 3.059895 7 H 2.129365 1.074269 3.384726 4.258011 3.761515 8 H 2.125795 1.072699 2.703702 3.758201 2.550389 9 H 3.550173 4.123323 2.578118 2.741085 2.643022 10 C 2.771934 3.257136 2.169642 2.578430 2.501438 11 C 2.938568 2.782284 2.772077 3.550506 2.844766 12 H 2.844514 3.531842 2.501327 2.643239 3.176957 13 C 2.782305 2.199990 3.257283 4.123586 3.532094 14 H 3.622413 3.292015 3.280107 4.104140 2.984277 15 H 3.546494 2.592707 4.115883 5.063912 4.223380 16 H 2.831253 2.502292 3.516674 4.217467 4.066320 6 7 8 9 10 6 H 0.000000 7 H 2.435800 0.000000 8 H 3.057330 1.811254 0.000000 9 H 4.104060 5.064001 4.217006 0.000000 10 C 3.280238 4.116138 3.516335 1.074651 0.000000 11 C 3.622654 3.546988 2.831021 2.135485 1.387888 12 H 2.984339 4.223575 4.065914 1.809283 1.073352 13 C 3.292253 2.593401 2.502148 3.380159 2.415793 14 H 4.463824 4.104145 2.973415 2.439142 2.118024 15 H 4.103911 2.740818 2.629713 4.258062 3.384700 16 H 2.973906 2.630579 3.156754 3.758291 2.703765 11 12 13 14 15 11 C 0.000000 12 H 2.131214 0.000000 13 C 1.376034 2.704482 0.000000 14 H 1.075973 3.059868 2.109891 0.000000 15 H 2.129433 3.761503 1.074277 2.435881 0.000000 16 H 2.125887 2.550396 1.072722 3.057424 1.811307 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 1.437724 -0.003163 -0.302677 2 6 0 1.070003 -1.206653 0.253982 3 6 0 1.054869 1.209173 0.254063 4 1 0 1.354195 2.128848 -0.214430 5 1 0 0.893985 1.275674 1.313233 6 1 0 1.803882 -0.001214 -1.314428 7 1 0 1.352840 -2.129160 -0.218285 8 1 0 0.882932 -1.274686 1.308050 9 1 0 -1.353131 2.129310 0.214442 10 6 0 -1.054425 1.209459 -0.254093 11 6 0 -1.437816 -0.002670 0.302671 12 1 0 -0.893415 1.275841 -1.313221 13 6 0 -1.070534 -1.206280 -0.254012 14 1 0 -1.803644 -0.000533 1.314542 15 1 0 -1.352932 -2.128750 0.218610 16 1 0 -0.883634 -1.274531 -1.308120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637084 3.6938892 2.3419194 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 228.0520564934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615939151 A.U. after 8 cycles Convg = 0.6159D-08 -V/T = 2.0021 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 -0.000011566 -0.000032324 0.000089339 2 6 0.001933576 0.005789028 0.000929196 3 6 0.004641000 0.013987679 0.002430411 4 1 0.000014340 0.000018086 0.000105086 5 1 -0.000051626 -0.000002314 -0.000035881 6 1 0.000000964 0.000005779 -0.000006466 7 1 0.000001989 0.000026823 0.000001055 8 1 0.000007843 0.000024854 -0.000006316 9 1 -0.000094796 0.000003416 0.000045417 10 6 -0.004569446 -0.014000859 -0.002552205 11 6 -0.000078116 -0.000001753 0.000066822 12 1 0.000050566 0.000022005 0.000011934 13 6 -0.001879365 -0.005836590 -0.001064987 14 1 0.000002475 0.000002730 0.000001466 15 1 0.000011131 0.000024076 -0.000009258 16 1 0.000021029 -0.000030635 -0.000005613 ------------------------------------------------------------------- Cartesian Forces: Max 0.014000859 RMS 0.003302205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003260090 RMS 0.000505021 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 --- -0.02433 0.00518 0.01473 0.02491 0.02539 Eigenvalues --- 0.03154 0.03400 0.03464 0.03595 0.04202 Eigenvalues --- 0.04349 0.04716 0.04878 0.05612 0.05842 Eigenvalues --- 0.05933 0.05968 0.06278 0.06385 0.06773 Eigenvalues --- 0.06839 0.07296 0.07819 0.07906 0.08140 Eigenvalues --- 0.08621 0.08909 0.12656 0.26845 0.27147 Eigenvalues --- 0.28320 0.28520 0.28828 0.28932 0.29243 Eigenvalues --- 0.29915 0.33417 0.34689 0.35265 0.36481 Eigenvalues --- 0.36485 0.36676 Eigenvectors required to have negative eigenvalues: R15 R9 R18 R14 R20 1 -0.32654 0.31032 -0.23697 -0.23691 0.22751 R10 R19 R17 R11 R21 1 0.22742 -0.17265 -0.17264 0.16142 0.16139 RFO step: Lambda0=3.476185211D-04 Lambda=-4.58812326D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.00913374 RMS(Int)= 0.00012838 Iteration 2 RMS(Cart)= 0.00008998 RMS(Int)= 0.00008782 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60031 0.00034 0.00000 0.00670 0.00656 2.60686 R2 2.62255 0.00070 0.00000 -0.00202 -0.00213 2.62042 R3 2.03329 0.00001 0.00000 -0.00112 -0.00112 2.03217 R4 5.23876 -0.00184 0.00000 -0.06406 -0.06397 5.17480 R5 5.25792 -0.00108 0.00000 -0.08009 -0.08001 5.17791 R6 2.03007 0.00034 0.00000 0.00051 0.00044 2.03052 R7 2.02709 0.00021 0.00000 0.00049 0.00041 2.02750 R8 5.25788 -0.00109 0.00000 -0.08011 -0.08003 5.17785 R9 4.15740 -0.00141 0.00000 -0.12220 -0.12223 4.03517 R10 4.89948 -0.00072 0.00000 -0.08603 -0.08600 4.81349 R11 4.72866 -0.00079 0.00000 -0.07483 -0.07482 4.65384 R12 2.03053 0.00081 0.00000 0.00059 0.00056 2.03110 R13 2.02826 0.00043 0.00000 0.00055 0.00049 2.02875 R14 4.87257 -0.00186 0.00000 -0.05596 -0.05597 4.81659 R15 4.10112 -0.00327 0.00000 -0.08226 -0.08225 4.01887 R16 5.23903 -0.00185 0.00000 -0.06412 -0.06402 5.17501 R17 4.72743 -0.00180 0.00000 -0.05413 -0.05411 4.67332 R18 4.87316 -0.00187 0.00000 -0.05604 -0.05606 4.81710 R19 4.72764 -0.00181 0.00000 -0.05418 -0.05416 4.67348 R20 4.90080 -0.00074 0.00000 -0.08621 -0.08618 4.81462 R21 4.72838 -0.00079 0.00000 -0.07482 -0.07481 4.65357 R22 2.03053 0.00081 0.00000 0.00059 0.00056 2.03109 R23 2.62251 0.00072 0.00000 -0.00200 -0.00211 2.62040 R24 2.02820 0.00044 0.00000 0.00057 0.00052 2.02872 R25 2.60030 0.00034 0.00000 0.00670 0.00656 2.60686 R26 2.03329 0.00000 0.00000 -0.00112 -0.00112 2.03218 R27 2.03009 0.00032 0.00000 0.00050 0.00043 2.03052 R28 2.02713 0.00020 0.00000 0.00046 0.00038 2.02752 A1 2.12704 -0.00014 0.00000 -0.00696 -0.00707 2.11997 A2 2.06339 0.00004 0.00000 0.00096 0.00096 2.06434 A3 1.70635 0.00021 0.00000 -0.00793 -0.00792 1.69843 A4 2.05949 0.00004 0.00000 0.00193 0.00191 2.06141 A5 1.69323 -0.00019 0.00000 0.00074 0.00074 1.69397 A6 1.89824 0.00009 0.00000 0.00364 0.00365 1.90189 A7 1.90074 0.00009 0.00000 0.00315 0.00316 1.90390 A8 0.89985 0.00043 0.00000 0.01228 0.01236 0.91221 A9 2.09768 -0.00010 0.00000 -0.00971 -0.01003 2.08765 A10 2.09390 -0.00001 0.00000 -0.00527 -0.00559 2.08831 A11 1.43997 -0.00012 0.00000 0.00592 0.00590 1.44587 A12 2.15955 0.00009 0.00000 0.01799 0.01807 2.17762 A13 1.55067 -0.00009 0.00000 0.00657 0.00656 1.55723 A14 2.00804 -0.00006 0.00000 -0.00450 -0.00503 2.00301 A15 2.23517 0.00041 0.00000 0.02360 0.02373 2.25890 A16 1.50537 0.00015 0.00000 0.01103 0.01104 1.51641 A17 1.47847 0.00012 0.00000 0.00937 0.00935 1.48782 A18 1.42333 0.00011 0.00000 0.01370 0.01368 1.43701 A19 1.39781 0.00013 0.00000 0.01455 0.01453 1.41233 A20 2.06638 0.00033 0.00000 0.02686 0.02694 2.09332 A21 0.81178 0.00026 0.00000 0.01300 0.01309 0.82487 A22 0.82156 0.00027 0.00000 0.01377 0.01387 0.83543 A23 0.72608 0.00020 0.00000 0.01190 0.01195 0.73804 A24 2.08969 -0.00032 0.00000 -0.00637 -0.00646 2.08323 A25 2.08442 -0.00014 0.00000 -0.00317 -0.00328 2.08114 A26 2.16887 0.00060 0.00000 0.00880 0.00887 2.17773 A27 1.44361 0.00010 0.00000 0.00129 0.00130 1.44491 A28 1.55753 0.00012 0.00000 0.00118 0.00121 1.55874 A29 2.00307 -0.00011 0.00000 -0.00323 -0.00342 1.99964 A30 1.51872 0.00025 0.00000 0.00855 0.00854 1.52726 A31 2.25499 0.00071 0.00000 0.01712 0.01717 2.27216 A32 1.49164 0.00019 0.00000 0.00736 0.00733 1.49897 A33 1.42322 0.00030 0.00000 0.00815 0.00814 1.43136 A34 1.44536 0.00032 0.00000 0.00700 0.00698 1.45234 A35 2.09401 0.00079 0.00000 0.01644 0.01647 2.11048 A36 0.81797 0.00052 0.00000 0.00858 0.00862 0.82659 A37 0.72762 0.00050 0.00000 0.00818 0.00822 0.73584 A38 0.82593 0.00051 0.00000 0.00956 0.00961 0.83554 A39 0.81795 0.00052 0.00000 0.00858 0.00862 0.82657 A40 0.82596 0.00051 0.00000 0.00955 0.00960 0.83556 A41 2.25470 0.00072 0.00000 0.01716 0.01720 2.27190 A42 1.44372 0.00010 0.00000 0.00127 0.00128 1.44499 A43 1.44525 0.00033 0.00000 0.00703 0.00701 1.45226 A44 0.72755 0.00050 0.00000 0.00819 0.00822 0.73577 A45 1.51843 0.00026 0.00000 0.00859 0.00858 1.52702 A46 2.16893 0.00059 0.00000 0.00878 0.00884 2.17778 A47 1.42316 0.00030 0.00000 0.00817 0.00816 1.43132 A48 1.49133 0.00020 0.00000 0.00740 0.00737 1.49870 A49 1.55766 0.00012 0.00000 0.00116 0.00118 1.55885 A50 2.09389 0.00079 0.00000 0.01646 0.01650 2.11038 A51 2.08975 -0.00032 0.00000 -0.00637 -0.00646 2.08329 A52 2.00314 -0.00011 0.00000 -0.00323 -0.00343 1.99971 A53 2.08443 -0.00014 0.00000 -0.00317 -0.00328 2.08114 A54 0.89986 0.00042 0.00000 0.01228 0.01236 0.91222 A55 1.69313 -0.00019 0.00000 0.00076 0.00076 1.69389 A56 1.90049 0.00009 0.00000 0.00316 0.00317 1.90366 A57 1.70637 0.00021 0.00000 -0.00793 -0.00792 1.69845 A58 1.89793 0.00009 0.00000 0.00367 0.00368 1.90161 A59 2.12696 -0.00014 0.00000 -0.00695 -0.00706 2.11989 A60 2.05945 0.00004 0.00000 0.00194 0.00193 2.06137 A61 2.06342 0.00003 0.00000 0.00094 0.00094 2.06436 A62 0.81166 0.00026 0.00000 0.01301 0.01310 0.82476 A63 0.82154 0.00027 0.00000 0.01378 0.01388 0.83541 A64 1.43996 -0.00012 0.00000 0.00591 0.00589 1.44585 A65 2.23439 0.00042 0.00000 0.02369 0.02382 2.25821 A66 1.42353 0.00011 0.00000 0.01369 0.01367 1.43720 A67 0.72596 0.00021 0.00000 0.01192 0.01196 0.73793 A68 2.15935 0.00009 0.00000 0.01800 0.01808 2.17743 A69 1.50474 0.00016 0.00000 0.01111 0.01113 1.51586 A70 1.39803 0.00013 0.00000 0.01456 0.01453 1.41256 A71 1.55059 -0.00009 0.00000 0.00657 0.00656 1.55714 A72 1.47775 0.00013 0.00000 0.00945 0.00943 1.48718 A73 2.06654 0.00034 0.00000 0.02687 0.02695 2.09349 A74 2.09778 -0.00010 0.00000 -0.00972 -0.01003 2.08775 A75 2.09403 -0.00001 0.00000 -0.00530 -0.00562 2.08841 A76 2.00809 -0.00006 0.00000 -0.00447 -0.00500 2.00309 D1 3.10485 -0.00009 0.00000 0.01173 0.01164 3.11649 D2 -0.48550 -0.00053 0.00000 -0.03883 -0.03874 -0.52424 D3 0.83576 -0.00047 0.00000 -0.01733 -0.01736 0.81840 D4 1.23198 -0.00030 0.00000 -0.01046 -0.01039 1.22159 D5 1.65272 -0.00019 0.00000 -0.00388 -0.00379 1.64893 D6 0.24307 0.00019 0.00000 0.02812 0.02802 0.27109 D7 2.93591 -0.00026 0.00000 -0.02244 -0.02237 2.91354 D8 -2.02602 -0.00019 0.00000 -0.00095 -0.00099 -2.02701 D9 -1.62980 -0.00003 0.00000 0.00593 0.00598 -1.62381 D10 -1.20906 0.00008 0.00000 0.01250 0.01258 -1.19648 D11 2.27126 0.00044 0.00000 0.02765 0.02756 2.29881 D12 -1.31909 0.00000 0.00000 -0.02292 -0.02283 -1.34192 D13 0.00217 0.00006 0.00000 -0.00142 -0.00144 0.00072 D14 0.39839 0.00023 0.00000 0.00545 0.00552 0.40391 D15 0.81913 0.00034 0.00000 0.01203 0.01212 0.83125 D16 -3.13185 -0.00047 0.00000 0.00087 0.00088 -3.13097 D17 0.51289 0.00082 0.00000 0.02994 0.02991 0.54280 D18 -1.23896 0.00010 0.00000 0.01493 0.01491 -1.22405 D19 -0.83922 0.00034 0.00000 0.02011 0.02010 -0.81912 D20 -1.65986 -0.00016 0.00000 0.01049 0.01044 -1.64942 D21 -0.26947 -0.00075 0.00000 -0.01562 -0.01561 -0.28508 D22 -2.90792 0.00054 0.00000 0.01345 0.01342 -2.89449 D23 1.62342 -0.00018 0.00000 -0.00156 -0.00158 1.62184 D24 2.02316 0.00007 0.00000 0.00362 0.00361 2.02677 D25 1.20252 -0.00044 0.00000 -0.00601 -0.00605 1.19647 D26 -2.29046 -0.00075 0.00000 -0.02064 -0.02065 -2.31111 D27 1.35427 0.00054 0.00000 0.00844 0.00839 1.36266 D28 -0.39757 -0.00018 0.00000 -0.00658 -0.00662 -0.40419 D29 0.00216 0.00006 0.00000 -0.00139 -0.00142 0.00074 D30 -0.81847 -0.00045 0.00000 -0.01102 -0.01109 -0.82956 D31 2.68081 0.00003 0.00000 0.00379 0.00385 2.68466 D32 1.66642 -0.00017 0.00000 0.00121 0.00125 1.66767 D33 2.13799 -0.00020 0.00000 0.00188 0.00189 2.13987 D34 -0.00434 -0.00013 0.00000 0.00292 0.00291 -0.00143 D35 -2.11660 0.00011 0.00000 0.00806 0.00813 -2.10847 D36 -1.44873 0.00021 0.00000 0.00234 0.00239 -1.44634 D37 -2.46313 0.00001 0.00000 -0.00024 -0.00020 -2.46333 D38 -1.99155 -0.00002 0.00000 0.00043 0.00043 -1.99113 D39 2.14930 0.00005 0.00000 0.00147 0.00146 2.15076 D40 0.03704 0.00029 0.00000 0.00661 0.00667 0.04371 D41 3.09563 0.00006 0.00000 -0.00159 -0.00162 3.09401 D42 2.08123 -0.00014 0.00000 -0.00416 -0.00421 2.07702 D43 2.55280 -0.00017 0.00000 -0.00350 -0.00358 2.54923 D44 0.41047 -0.00010 0.00000 -0.00246 -0.00255 0.40792 D45 -1.70179 0.00014 0.00000 0.00268 0.00267 -1.69912 D46 -2.68749 -0.00008 0.00000 -0.00103 -0.00108 -2.68858 D47 -1.66987 -0.00005 0.00000 0.00242 0.00238 -1.66749 D48 -0.00436 -0.00012 0.00000 0.00288 0.00289 -0.00148 D49 -2.14682 -0.00003 0.00000 0.00246 0.00248 -2.14434 D50 2.12388 -0.00014 0.00000 -0.00755 -0.00764 2.11624 D51 1.45193 -0.00007 0.00000 -0.00471 -0.00476 1.44717 D52 2.46955 -0.00004 0.00000 -0.00125 -0.00129 2.46826 D53 -2.14812 -0.00011 0.00000 -0.00080 -0.00079 -2.14891 D54 1.99260 -0.00002 0.00000 -0.00122 -0.00119 1.99141 D55 -0.01988 -0.00012 0.00000 -0.01122 -0.01132 -0.03120 D56 -3.09754 0.00007 0.00000 0.00032 0.00032 -3.09722 D57 -2.07992 0.00009 0.00000 0.00377 0.00378 -2.07613 D58 -0.41441 0.00002 0.00000 0.00423 0.00428 -0.41012 D59 -2.55686 0.00011 0.00000 0.00381 0.00388 -2.55298 D60 1.71384 0.00001 0.00000 -0.00620 -0.00625 1.70759 D61 -0.41438 0.00002 0.00000 0.00423 0.00429 -0.41009 D62 -0.00432 -0.00012 0.00000 0.00289 0.00290 -0.00143 D63 -2.14789 -0.00011 0.00000 -0.00081 -0.00080 -2.14870 D64 -2.55698 0.00011 0.00000 0.00381 0.00388 -2.55310 D65 -2.14692 -0.00004 0.00000 0.00246 0.00248 -2.14444 D66 1.99269 -0.00003 0.00000 -0.00124 -0.00122 1.99148 D67 1.71378 0.00001 0.00000 -0.00617 -0.00622 1.70756 D68 2.12384 -0.00013 0.00000 -0.00751 -0.00761 2.11623 D69 -0.01973 -0.00012 0.00000 -0.01121 -0.01131 -0.03104 D70 -3.09772 0.00007 0.00000 0.00034 0.00033 -3.09738 D71 -2.68765 -0.00008 0.00000 -0.00101 -0.00106 -2.68872 D72 1.45196 -0.00007 0.00000 -0.00471 -0.00476 1.44720 D73 -2.07999 0.00009 0.00000 0.00378 0.00379 -2.07620 D74 -1.66993 -0.00006 0.00000 0.00243 0.00239 -1.66754 D75 2.46968 -0.00005 0.00000 -0.00126 -0.00131 2.46838 D76 0.41045 -0.00009 0.00000 -0.00246 -0.00255 0.40790 D77 -0.00438 -0.00013 0.00000 0.00291 0.00290 -0.00148 D78 2.14918 0.00005 0.00000 0.00145 0.00144 2.15063 D79 2.55271 -0.00017 0.00000 -0.00349 -0.00357 2.54915 D80 2.13788 -0.00020 0.00000 0.00188 0.00189 2.13977 D81 -1.99174 -0.00002 0.00000 0.00043 0.00043 -1.99131 D82 -1.70180 0.00014 0.00000 0.00267 0.00266 -1.69914 D83 -2.11663 0.00011 0.00000 0.00804 0.00811 -2.10852 D84 0.03693 0.00029 0.00000 0.00659 0.00665 0.04358 D85 3.09564 0.00006 0.00000 -0.00160 -0.00162 3.09401 D86 2.68080 0.00003 0.00000 0.00377 0.00384 2.68464 D87 -1.44882 0.00020 0.00000 0.00232 0.00237 -1.44644 D88 2.08112 -0.00014 0.00000 -0.00415 -0.00420 2.07692 D89 1.66629 -0.00017 0.00000 0.00122 0.00126 1.66755 D90 -2.46333 0.00001 0.00000 -0.00024 -0.00020 -2.46353 D91 0.00214 0.00006 0.00000 -0.00140 -0.00143 0.00072 D92 -0.83922 0.00034 0.00000 0.02009 0.02008 -0.81914 D93 2.02275 0.00007 0.00000 0.00364 0.00364 2.02639 D94 -0.39763 -0.00018 0.00000 -0.00657 -0.00661 -0.40424 D95 -1.23899 0.00010 0.00000 0.01491 0.01489 -1.22410 D96 1.62298 -0.00017 0.00000 -0.00153 -0.00155 1.62143 D97 -0.81851 -0.00044 0.00000 -0.01102 -0.01109 -0.82960 D98 -1.65988 -0.00016 0.00000 0.01047 0.01042 -1.64946 D99 1.20209 -0.00043 0.00000 -0.00598 -0.00602 1.19607 D100 -2.29021 -0.00075 0.00000 -0.02067 -0.02068 -2.31089 D101 -3.13158 -0.00048 0.00000 0.00082 0.00083 -3.13075 D102 -0.26961 -0.00075 0.00000 -0.01563 -0.01562 -0.28522 D103 1.35419 0.00054 0.00000 0.00845 0.00840 1.36259 D104 0.51282 0.00082 0.00000 0.02993 0.02990 0.54273 D105 -2.90839 0.00055 0.00000 0.01349 0.01346 -2.89493 D106 0.00219 0.00006 0.00000 -0.00142 -0.00144 0.00075 D107 0.39848 0.00023 0.00000 0.00546 0.00553 0.40401 D108 0.81914 0.00034 0.00000 0.01204 0.01213 0.83127 D109 2.27036 0.00046 0.00000 0.02776 0.02767 2.29803 D110 -1.31926 0.00000 0.00000 -0.02291 -0.02282 -1.34208 D111 0.83571 -0.00047 0.00000 -0.01730 -0.01733 0.81838 D112 1.23200 -0.00030 0.00000 -0.01043 -0.01036 1.22164 D113 1.65266 -0.00019 0.00000 -0.00384 -0.00376 1.64890 D114 3.10389 -0.00008 0.00000 0.01187 0.01178 3.11567 D115 -0.48574 -0.00053 0.00000 -0.03879 -0.03871 -0.52445 D116 -2.02565 -0.00020 0.00000 -0.00097 -0.00101 -2.02666 D117 -1.62936 -0.00003 0.00000 0.00590 0.00596 -1.62340 D118 -1.20870 0.00008 0.00000 0.01249 0.01256 -1.19614 D119 0.24253 0.00020 0.00000 0.02820 0.02810 0.27063 D120 2.93608 -0.00026 0.00000 -0.02246 -0.02239 2.91370 Item Value Threshold Converged? Maximum Force 0.003269 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.055466 0.001800 NO RMS Displacement 0.009133 0.001200 NO Predicted change in Energy=-1.754837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006315 0.013688 0.002297 2 6 0 0.012733 0.029311 1.381687 3 6 0 1.185612 0.019919 -0.727130 4 1 0 1.141047 0.017224 -1.801013 5 1 0 2.059373 -0.448680 -0.315418 6 1 0 -0.905168 0.273245 -0.505905 7 1 0 -0.918859 0.047372 1.916821 8 1 0 0.828043 -0.421487 1.913832 9 1 0 2.772004 2.006583 -0.908977 10 6 0 1.837847 2.013695 -0.377464 11 6 0 1.844559 2.032595 1.009045 12 1 0 1.027906 2.481526 -0.904386 13 6 0 0.671428 2.029563 1.734822 14 1 0 2.757268 1.772700 1.514873 15 1 0 0.711258 2.020363 2.808548 16 1 0 -0.209689 2.481213 1.321549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379494 0.000000 3 C 1.386666 2.413057 0.000000 4 H 2.130623 3.376806 1.074811 0.000000 5 H 2.128326 2.701366 1.073569 1.807591 0.000000 6 H 1.075379 2.113066 2.117658 2.435127 3.057117 7 H 2.126614 1.074504 3.379353 4.250461 3.754840 8 H 2.125695 1.072906 2.701365 3.753733 2.546854 9 H 3.528610 4.095159 2.548832 2.722738 2.624590 10 C 2.738385 3.219229 2.126692 2.549101 2.473098 11 C 2.910098 2.740000 2.738500 3.528892 2.820828 12 H 2.820628 3.502865 2.473014 2.624790 3.161789 13 C 2.740031 2.135321 3.219357 4.095385 3.503079 14 H 3.598576 3.254169 3.250988 4.085213 2.961680 15 H 3.521184 2.547187 4.089964 5.044337 4.203897 16 H 2.806379 2.462704 3.493125 4.200729 4.051244 6 7 8 9 10 6 H 0.000000 7 H 2.433272 0.000000 8 H 3.056436 1.808730 0.000000 9 H 4.085159 5.044414 4.200328 0.000000 10 C 3.251122 4.090183 3.492829 1.074805 0.000000 11 C 3.598803 3.521598 2.806148 2.130643 1.386654 12 H 2.961767 4.204070 4.050898 1.807614 1.073553 13 C 3.254407 2.547787 2.462564 3.376776 2.412993 14 H 4.443573 4.080714 2.948819 2.435152 2.117629 15 H 4.080546 2.710194 2.603227 4.250512 3.379337 16 H 2.949306 2.604007 3.139005 3.753800 2.701411 11 12 13 14 15 11 C 0.000000 12 H 2.128304 0.000000 13 C 1.379492 2.701252 0.000000 14 H 1.075381 3.057113 2.113074 0.000000 15 H 2.126672 3.754839 1.074504 2.433329 0.000000 16 H 2.125759 2.546847 1.072916 3.056501 1.808781 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 1.424309 -0.002295 -0.297333 2 6 0 1.036575 -1.205665 0.254541 3 6 0 1.032382 1.207388 0.255752 4 1 0 1.345990 2.125003 -0.207768 5 1 0 0.876468 1.273302 1.315892 6 1 0 1.797608 -0.001055 -1.305840 7 1 0 1.338257 -2.125448 -0.211875 8 1 0 0.862414 -1.273509 1.311042 9 1 0 -1.344849 2.125545 0.207783 10 6 0 -1.031875 1.207741 -0.255777 11 6 0 -1.424382 -0.001728 0.297334 12 1 0 -0.875852 1.273534 -1.315892 13 6 0 -1.037164 -1.205246 -0.254577 14 1 0 -1.797368 -0.000297 1.305959 15 1 0 -1.338559 -2.124960 0.212163 16 1 0 -0.863186 -1.273277 -1.311105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769304 3.8085421 2.3893682 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 229.3988469260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617626744 A.U. after 11 cycles Convg = 0.3878D-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 0.000328920 -0.001317180 -0.001082214 2 6 0.001138094 0.005059951 0.001585652 3 6 0.002305497 0.009096050 0.001398492 4 1 0.000473313 0.000554527 -0.000159458 5 1 0.000207137 0.000439493 -0.000075113 6 1 -0.000333257 0.000148926 -0.000122165 7 1 0.000013999 0.000338015 0.000558527 8 1 0.000012890 -0.000198141 0.000110638 9 1 -0.000115762 -0.000540163 -0.000480017 10 6 -0.002441231 -0.009104843 -0.001153841 11 6 0.000743150 0.001276210 -0.000860356 12 1 -0.000048933 -0.000426198 -0.000219353 13 6 -0.001999615 -0.005095557 -0.000055440 14 1 0.000277933 -0.000140283 0.000222288 15 1 -0.000472074 -0.000286560 0.000283479 16 1 -0.000090061 0.000195753 0.000048880 ------------------------------------------------------------------- Cartesian Forces: Max 0.009104843 RMS 0.002274340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002146572 RMS 0.000383089 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 --- -0.02449 0.00626 0.01463 0.02517 0.02522 Eigenvalues --- 0.03137 0.03400 0.03455 0.03595 0.04156 Eigenvalues --- 0.04307 0.04694 0.04808 0.05645 0.05893 Eigenvalues --- 0.05961 0.06005 0.06344 0.06425 0.06860 Eigenvalues --- 0.06900 0.07268 0.07801 0.07867 0.08131 Eigenvalues --- 0.08698 0.08876 0.12849 0.26629 0.26830 Eigenvalues --- 0.28140 0.28310 0.28631 0.28640 0.29012 Eigenvalues --- 0.29644 0.33302 0.34558 0.35125 0.36427 Eigenvalues --- 0.36485 0.36509 Eigenvectors required to have negative eigenvalues: R15 R9 R20 R10 R18 1 -0.32096 0.31663 0.23191 0.23176 -0.23175 R14 R17 R19 R11 R21 1 -0.23170 -0.16729 -0.16728 0.16509 0.16506 RFO step: Lambda0=6.866004383D-05 Lambda=-2.54816363D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.00920250 RMS(Int)= 0.00012470 Iteration 2 RMS(Cart)= 0.00008864 RMS(Int)= 0.00008239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60686 0.00125 0.00000 0.00896 0.00884 2.61570 R2 2.62042 0.00067 0.00000 0.00181 0.00169 2.62211 R3 2.03217 0.00038 0.00000 0.00051 0.00051 2.03268 R4 5.17480 -0.00096 0.00000 -0.06336 -0.06326 5.11154 R5 5.17791 -0.00030 0.00000 -0.07061 -0.07052 5.10739 R6 2.03052 0.00057 0.00000 0.00150 0.00142 2.03194 R7 2.02750 0.00025 0.00000 0.00127 0.00119 2.02869 R8 5.17785 -0.00030 0.00000 -0.07063 -0.07055 5.10730 R9 4.03517 -0.00125 0.00000 -0.11415 -0.11420 3.92097 R10 4.81349 -0.00074 0.00000 -0.08196 -0.08194 4.73155 R11 4.65384 -0.00057 0.00000 -0.07086 -0.07084 4.58299 R12 2.03110 0.00068 0.00000 0.00098 0.00091 2.03201 R13 2.02875 0.00035 0.00000 0.00092 0.00083 2.02958 R14 4.81659 -0.00137 0.00000 -0.06775 -0.06774 4.74886 R15 4.01887 -0.00215 0.00000 -0.09340 -0.09339 3.92547 R16 5.17501 -0.00097 0.00000 -0.06346 -0.06336 5.11165 R17 4.67332 -0.00137 0.00000 -0.06630 -0.06626 4.60706 R18 4.81710 -0.00138 0.00000 -0.06789 -0.06788 4.74922 R19 4.67348 -0.00138 0.00000 -0.06638 -0.06634 4.60714 R20 4.81462 -0.00076 0.00000 -0.08227 -0.08225 4.73237 R21 4.65357 -0.00057 0.00000 -0.07086 -0.07084 4.58273 R22 2.03109 0.00067 0.00000 0.00098 0.00091 2.03199 R23 2.62040 0.00068 0.00000 0.00182 0.00170 2.62210 R24 2.02872 0.00036 0.00000 0.00094 0.00084 2.02956 R25 2.60686 0.00125 0.00000 0.00896 0.00884 2.61570 R26 2.03218 0.00037 0.00000 0.00050 0.00050 2.03268 R27 2.03052 0.00056 0.00000 0.00149 0.00141 2.03193 R28 2.02752 0.00024 0.00000 0.00125 0.00118 2.02869 A1 2.11997 -0.00003 0.00000 -0.00582 -0.00601 2.11396 A2 2.06434 -0.00005 0.00000 -0.00040 -0.00039 2.06395 A3 1.69843 0.00014 0.00000 -0.00665 -0.00664 1.69179 A4 2.06141 0.00000 0.00000 0.00081 0.00079 2.06219 A5 1.69397 0.00001 0.00000 -0.00198 -0.00197 1.69201 A6 1.90189 0.00007 0.00000 0.00386 0.00386 1.90576 A7 1.90390 0.00003 0.00000 0.00329 0.00330 1.90720 A8 0.91221 0.00047 0.00000 0.01313 0.01319 0.92540 A9 2.08765 0.00012 0.00000 -0.00601 -0.00630 2.08136 A10 2.08831 -0.00013 0.00000 -0.00708 -0.00734 2.08097 A11 1.44587 -0.00024 0.00000 0.00511 0.00509 1.45096 A12 2.17762 0.00019 0.00000 0.01854 0.01864 2.19626 A13 1.55723 -0.00003 0.00000 0.00753 0.00754 1.56477 A14 2.00301 -0.00013 0.00000 -0.00681 -0.00722 1.99579 A15 2.25890 0.00034 0.00000 0.02092 0.02101 2.27991 A16 1.51641 -0.00013 0.00000 0.00715 0.00712 1.52353 A17 1.48782 0.00000 0.00000 0.00792 0.00789 1.49571 A18 1.43701 0.00012 0.00000 0.01267 0.01268 1.44969 A19 1.41233 0.00015 0.00000 0.01322 0.01319 1.42552 A20 2.09332 0.00035 0.00000 0.02474 0.02482 2.11814 A21 0.82487 0.00046 0.00000 0.01371 0.01381 0.83868 A22 0.83543 0.00034 0.00000 0.01302 0.01310 0.84853 A23 0.73804 0.00023 0.00000 0.01143 0.01148 0.74952 A24 2.08323 -0.00010 0.00000 -0.00423 -0.00438 2.07885 A25 2.08114 -0.00005 0.00000 -0.00444 -0.00457 2.07658 A26 2.17773 0.00050 0.00000 0.01404 0.01413 2.19187 A27 1.44491 0.00009 0.00000 0.00351 0.00351 1.44842 A28 1.55874 0.00013 0.00000 0.00478 0.00480 1.56354 A29 1.99964 -0.00014 0.00000 -0.00570 -0.00587 1.99377 A30 1.52726 -0.00006 0.00000 0.00525 0.00522 1.53248 A31 2.27216 0.00034 0.00000 0.01653 0.01657 2.28873 A32 1.49897 -0.00002 0.00000 0.00598 0.00593 1.50490 A33 1.43136 0.00005 0.00000 0.00666 0.00662 1.43798 A34 1.45234 0.00011 0.00000 0.00636 0.00636 1.45871 A35 2.11048 0.00042 0.00000 0.01646 0.01652 2.12700 A36 0.82659 0.00043 0.00000 0.01093 0.01100 0.83759 A37 0.73584 0.00038 0.00000 0.00985 0.00992 0.74576 A38 0.83554 0.00039 0.00000 0.01105 0.01112 0.84666 A39 0.82657 0.00043 0.00000 0.01093 0.01100 0.83757 A40 0.83556 0.00039 0.00000 0.01104 0.01111 0.84667 A41 2.27190 0.00035 0.00000 0.01659 0.01664 2.28854 A42 1.44499 0.00009 0.00000 0.00347 0.00348 1.44847 A43 1.45226 0.00011 0.00000 0.00640 0.00640 1.45866 A44 0.73577 0.00039 0.00000 0.00987 0.00994 0.74571 A45 1.52702 -0.00005 0.00000 0.00532 0.00529 1.53230 A46 2.17778 0.00050 0.00000 0.01400 0.01410 2.19188 A47 1.43132 0.00005 0.00000 0.00669 0.00665 1.43797 A48 1.49870 -0.00002 0.00000 0.00605 0.00601 1.50471 A49 1.55885 0.00013 0.00000 0.00473 0.00475 1.56360 A50 2.11038 0.00043 0.00000 0.01651 0.01657 2.12695 A51 2.08329 -0.00010 0.00000 -0.00423 -0.00439 2.07890 A52 1.99971 -0.00014 0.00000 -0.00571 -0.00589 1.99383 A53 2.08114 -0.00005 0.00000 -0.00445 -0.00457 2.07657 A54 0.91222 0.00047 0.00000 0.01313 0.01320 0.92542 A55 1.69389 0.00001 0.00000 -0.00194 -0.00193 1.69196 A56 1.90366 0.00003 0.00000 0.00332 0.00332 1.90698 A57 1.69845 0.00014 0.00000 -0.00664 -0.00663 1.69183 A58 1.90161 0.00007 0.00000 0.00390 0.00390 1.90551 A59 2.11989 -0.00002 0.00000 -0.00580 -0.00599 2.11390 A60 2.06137 0.00000 0.00000 0.00082 0.00080 2.06217 A61 2.06436 -0.00005 0.00000 -0.00041 -0.00041 2.06395 A62 0.82476 0.00047 0.00000 0.01374 0.01384 0.83860 A63 0.83541 0.00034 0.00000 0.01303 0.01311 0.84852 A64 1.44585 -0.00024 0.00000 0.00511 0.00508 1.45093 A65 2.25821 0.00035 0.00000 0.02109 0.02119 2.27940 A66 1.43720 0.00012 0.00000 0.01266 0.01267 1.44987 A67 0.73793 0.00024 0.00000 0.01146 0.01151 0.74944 A68 2.17743 0.00019 0.00000 0.01857 0.01867 2.19609 A69 1.51586 -0.00012 0.00000 0.00730 0.00727 1.52313 A70 1.41256 0.00015 0.00000 0.01322 0.01319 1.42574 A71 1.55714 -0.00003 0.00000 0.00753 0.00754 1.56468 A72 1.48718 0.00001 0.00000 0.00808 0.00804 1.49522 A73 2.09349 0.00035 0.00000 0.02475 0.02483 2.11832 A74 2.08775 0.00012 0.00000 -0.00604 -0.00633 2.08142 A75 2.08841 -0.00013 0.00000 -0.00712 -0.00738 2.08103 A76 2.00309 -0.00013 0.00000 -0.00679 -0.00721 1.99588 D1 3.11649 -0.00016 0.00000 0.00470 0.00467 3.12116 D2 -0.52424 -0.00049 0.00000 -0.04160 -0.04150 -0.56574 D3 0.81840 -0.00045 0.00000 -0.02167 -0.02167 0.79673 D4 1.22159 -0.00024 0.00000 -0.01573 -0.01569 1.20591 D5 1.64893 -0.00013 0.00000 -0.00918 -0.00909 1.63984 D6 0.27109 0.00014 0.00000 0.02539 0.02533 0.29641 D7 2.91354 -0.00018 0.00000 -0.02091 -0.02084 2.89270 D8 -2.02701 -0.00015 0.00000 -0.00098 -0.00101 -2.02801 D9 -1.62381 0.00006 0.00000 0.00496 0.00497 -1.61884 D10 -1.19648 0.00017 0.00000 0.01151 0.01157 -1.18491 D11 2.29881 0.00030 0.00000 0.02548 0.02544 2.32425 D12 -1.34192 -0.00003 0.00000 -0.02082 -0.02073 -1.36265 D13 0.00072 0.00001 0.00000 -0.00089 -0.00090 -0.00017 D14 0.40391 0.00021 0.00000 0.00504 0.00508 0.40900 D15 0.83125 0.00033 0.00000 0.01160 0.01168 0.84293 D16 -3.13097 -0.00008 0.00000 0.00235 0.00233 -3.12864 D17 0.54280 0.00056 0.00000 0.03363 0.03358 0.57638 D18 -1.22405 0.00017 0.00000 0.01794 0.01791 -1.20614 D19 -0.81912 0.00036 0.00000 0.02296 0.02294 -0.79618 D20 -1.64942 -0.00002 0.00000 0.01219 0.01209 -1.63733 D21 -0.28508 -0.00039 0.00000 -0.01850 -0.01850 -0.30358 D22 -2.89449 0.00025 0.00000 0.01278 0.01274 -2.88175 D23 1.62184 -0.00014 0.00000 -0.00291 -0.00292 1.61892 D24 2.02677 0.00005 0.00000 0.00211 0.00210 2.02888 D25 1.19647 -0.00033 0.00000 -0.00867 -0.00874 1.18773 D26 -2.31111 -0.00043 0.00000 -0.02149 -0.02149 -2.33260 D27 1.36266 0.00020 0.00000 0.00979 0.00975 1.37242 D28 -0.40419 -0.00018 0.00000 -0.00589 -0.00591 -0.41010 D29 0.00074 0.00001 0.00000 -0.00087 -0.00088 -0.00014 D30 -0.82956 -0.00038 0.00000 -0.01165 -0.01173 -0.84129 D31 2.68466 0.00014 0.00000 0.00575 0.00583 2.69049 D32 1.66767 0.00000 0.00000 0.00265 0.00268 1.67035 D33 2.13987 0.00007 0.00000 0.00569 0.00572 2.14560 D34 -0.00143 -0.00001 0.00000 0.00178 0.00177 0.00034 D35 -2.10847 0.00009 0.00000 0.00850 0.00856 -2.09991 D36 -1.44634 0.00018 0.00000 0.00347 0.00355 -1.44279 D37 -2.46333 0.00004 0.00000 0.00037 0.00040 -2.46293 D38 -1.99113 0.00011 0.00000 0.00342 0.00344 -1.98768 D39 2.15076 0.00003 0.00000 -0.00050 -0.00051 2.15025 D40 0.04371 0.00013 0.00000 0.00622 0.00628 0.04999 D41 3.09401 0.00009 0.00000 -0.00077 -0.00076 3.09325 D42 2.07702 -0.00006 0.00000 -0.00387 -0.00391 2.07311 D43 2.54923 0.00002 0.00000 -0.00082 -0.00087 2.54836 D44 0.40792 -0.00007 0.00000 -0.00474 -0.00482 0.40310 D45 -1.69912 0.00003 0.00000 0.00198 0.00197 -1.69715 D46 -2.68858 -0.00004 0.00000 -0.00395 -0.00404 -2.69262 D47 -1.66749 -0.00011 0.00000 -0.00105 -0.00111 -1.66860 D48 -0.00148 -0.00001 0.00000 0.00176 0.00175 0.00027 D49 -2.14434 -0.00009 0.00000 -0.00267 -0.00268 -2.14702 D50 2.11624 -0.00011 0.00000 -0.00970 -0.00980 2.10644 D51 1.44717 -0.00006 0.00000 -0.00511 -0.00518 1.44199 D52 2.46826 -0.00013 0.00000 -0.00220 -0.00225 2.46601 D53 -2.14891 -0.00002 0.00000 0.00060 0.00061 -2.14831 D54 1.99141 -0.00011 0.00000 -0.00382 -0.00382 1.98759 D55 -0.03120 -0.00013 0.00000 -0.01085 -0.01094 -0.04214 D56 -3.09722 0.00011 0.00000 0.00034 0.00031 -3.09691 D57 -2.07613 0.00004 0.00000 0.00324 0.00325 -2.07288 D58 -0.41012 0.00014 0.00000 0.00605 0.00611 -0.40402 D59 -2.55298 0.00006 0.00000 0.00162 0.00168 -2.55131 D60 1.70759 0.00004 0.00000 -0.00541 -0.00544 1.70215 D61 -0.41009 0.00014 0.00000 0.00605 0.00612 -0.40398 D62 -0.00143 -0.00001 0.00000 0.00177 0.00176 0.00034 D63 -2.14870 -0.00003 0.00000 0.00058 0.00058 -2.14811 D64 -2.55310 0.00006 0.00000 0.00162 0.00168 -2.55142 D65 -2.14444 -0.00009 0.00000 -0.00266 -0.00267 -2.14711 D66 1.99148 -0.00011 0.00000 -0.00385 -0.00385 1.98763 D67 1.70756 0.00004 0.00000 -0.00537 -0.00540 1.70217 D68 2.11623 -0.00011 0.00000 -0.00965 -0.00975 2.10648 D69 -0.03104 -0.00013 0.00000 -0.01084 -0.01093 -0.04197 D70 -3.09738 0.00011 0.00000 0.00037 0.00035 -3.09703 D71 -2.68872 -0.00004 0.00000 -0.00391 -0.00400 -2.69271 D72 1.44720 -0.00006 0.00000 -0.00510 -0.00518 1.44202 D73 -2.07620 0.00004 0.00000 0.00325 0.00326 -2.07294 D74 -1.66754 -0.00011 0.00000 -0.00103 -0.00109 -1.66862 D75 2.46838 -0.00013 0.00000 -0.00222 -0.00227 2.46611 D76 0.40790 -0.00006 0.00000 -0.00475 -0.00483 0.40306 D77 -0.00148 -0.00001 0.00000 0.00176 0.00175 0.00027 D78 2.15063 0.00003 0.00000 -0.00051 -0.00052 2.15010 D79 2.54915 0.00002 0.00000 -0.00081 -0.00085 2.54829 D80 2.13977 0.00007 0.00000 0.00570 0.00573 2.14550 D81 -1.99131 0.00011 0.00000 0.00343 0.00346 -1.98785 D82 -1.69914 0.00003 0.00000 0.00197 0.00195 -1.69719 D83 -2.10852 0.00009 0.00000 0.00848 0.00854 -2.09998 D84 0.04358 0.00013 0.00000 0.00620 0.00626 0.04985 D85 3.09401 0.00008 0.00000 -0.00078 -0.00078 3.09324 D86 2.68464 0.00014 0.00000 0.00573 0.00581 2.69045 D87 -1.44644 0.00018 0.00000 0.00346 0.00354 -1.44291 D88 2.07692 -0.00005 0.00000 -0.00385 -0.00389 2.07303 D89 1.66755 0.00000 0.00000 0.00266 0.00269 1.67024 D90 -2.46353 0.00004 0.00000 0.00039 0.00042 -2.46311 D91 0.00072 0.00001 0.00000 -0.00088 -0.00089 -0.00017 D92 -0.81914 0.00036 0.00000 0.02292 0.02290 -0.79624 D93 2.02639 0.00005 0.00000 0.00216 0.00216 2.02854 D94 -0.40424 -0.00018 0.00000 -0.00589 -0.00591 -0.41015 D95 -1.22410 0.00017 0.00000 0.01791 0.01788 -1.20622 D96 1.62143 -0.00013 0.00000 -0.00285 -0.00286 1.61857 D97 -0.82960 -0.00038 0.00000 -0.01165 -0.01173 -0.84133 D98 -1.64946 -0.00002 0.00000 0.01215 0.01206 -1.63740 D99 1.19607 -0.00033 0.00000 -0.00861 -0.00869 1.18738 D100 -2.31089 -0.00043 0.00000 -0.02155 -0.02155 -2.33244 D101 -3.13075 -0.00008 0.00000 0.00226 0.00224 -3.12851 D102 -0.28522 -0.00039 0.00000 -0.01850 -0.01850 -0.30372 D103 1.36259 0.00020 0.00000 0.00981 0.00977 1.37236 D104 0.54273 0.00056 0.00000 0.03361 0.03356 0.57629 D105 -2.89493 0.00025 0.00000 0.01285 0.01282 -2.88211 D106 0.00075 0.00001 0.00000 -0.00088 -0.00089 -0.00014 D107 0.40401 0.00021 0.00000 0.00505 0.00509 0.40909 D108 0.83127 0.00033 0.00000 0.01161 0.01170 0.84297 D109 2.29803 0.00031 0.00000 0.02568 0.02564 2.32367 D110 -1.34208 -0.00003 0.00000 -0.02081 -0.02071 -1.36280 D111 0.81838 -0.00045 0.00000 -0.02162 -0.02162 0.79676 D112 1.22164 -0.00024 0.00000 -0.01569 -0.01564 1.20600 D113 1.64890 -0.00013 0.00000 -0.00912 -0.00903 1.63987 D114 3.11567 -0.00015 0.00000 0.00494 0.00491 3.12058 D115 -0.52445 -0.00048 0.00000 -0.04154 -0.04144 -0.56589 D116 -2.02666 -0.00015 0.00000 -0.00102 -0.00105 -2.02771 D117 -1.62340 0.00006 0.00000 0.00491 0.00493 -1.61847 D118 -1.19614 0.00017 0.00000 0.01148 0.01154 -1.18460 D119 0.27063 0.00015 0.00000 0.02554 0.02548 0.29611 D120 2.91370 -0.00019 0.00000 -0.02094 -0.02087 2.89282 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.052610 0.001800 NO RMS Displacement 0.009195 0.001200 NO Predicted change in Energy=-1.189500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011948 0.025339 0.004188 2 6 0 0.022844 0.057101 1.387950 3 6 0 1.193635 0.042902 -0.722885 4 1 0 1.147142 0.029330 -1.797085 5 1 0 2.063805 -0.435072 -0.313211 6 1 0 -0.900483 0.282878 -0.503907 7 1 0 -0.911088 0.061450 1.920798 8 1 0 0.831960 -0.410062 1.916697 9 1 0 2.765397 1.994550 -0.911947 10 6 0 1.829879 1.990702 -0.381824 11 6 0 1.839892 2.020868 1.005368 12 1 0 1.023624 2.467951 -0.906857 13 6 0 0.660602 2.001723 1.729822 14 1 0 2.753024 1.763031 1.512051 15 1 0 0.703737 2.006403 2.804197 16 1 0 -0.214241 2.469738 1.319826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384169 0.000000 3 C 1.387562 2.413830 0.000000 4 H 2.129147 3.377760 1.075291 0.000000 5 H 2.126697 2.702167 1.074006 1.804944 0.000000 6 H 1.075647 2.117222 2.119167 2.435029 3.055948 7 H 2.127602 1.075255 3.379240 4.249705 3.753308 8 H 2.125955 1.073538 2.702476 3.752943 2.547658 9 H 3.506932 4.069991 2.512988 2.695238 2.598803 10 C 2.704909 3.183754 2.077271 2.513180 2.437993 11 C 2.885459 2.702668 2.704969 3.507117 2.796503 12 H 2.796398 3.475614 2.437952 2.598969 3.140372 13 C 2.702713 2.074890 3.183846 4.070151 3.475764 14 H 3.578648 3.221721 3.222650 4.066320 2.939092 15 H 3.499034 2.503827 4.066404 5.027646 4.186743 16 H 2.785167 2.425215 3.470492 4.186179 4.036611 6 7 8 9 10 6 H 0.000000 7 H 2.434817 0.000000 8 H 3.056280 1.805700 0.000000 9 H 4.066324 5.027709 4.185876 0.000000 10 C 3.222801 4.066569 3.470260 1.075285 0.000000 11 C 3.578851 3.499317 2.784936 2.129166 1.387556 12 H 2.939235 4.186883 4.036353 1.804967 1.073999 13 C 3.221950 2.504265 2.425076 3.377744 2.413789 14 H 4.427534 4.060563 2.928576 2.435061 2.119149 15 H 4.060495 2.677853 2.577479 4.249742 3.379226 16 H 2.929043 2.578103 3.121545 3.752980 2.702502 11 12 13 14 15 11 C 0.000000 12 H 2.126683 0.000000 13 C 1.384169 2.702078 0.000000 14 H 1.075648 3.055954 2.117222 0.000000 15 H 2.127637 3.753302 1.075251 2.434841 0.000000 16 H 2.125990 2.547632 1.073539 3.056313 1.805747 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 1.413262 -0.001367 -0.290012 2 6 0 1.005280 -1.206469 0.255153 3 6 0 1.006651 1.207361 0.256770 4 1 0 1.333233 2.124372 -0.200051 5 1 0 0.853998 1.273362 1.317821 6 1 0 1.795129 -0.000669 -1.295594 7 1 0 1.323010 -2.125319 -0.204124 8 1 0 0.841823 -1.274264 1.314006 9 1 0 -1.332141 2.124936 0.200059 10 6 0 -1.006135 1.207742 -0.256791 11 6 0 -1.413297 -0.000780 0.290024 12 1 0 -0.853415 1.273625 -1.317833 13 6 0 -1.005869 -1.206047 -0.255190 14 1 0 -1.794883 0.000099 1.295712 15 1 0 -1.323507 -2.124795 0.204347 16 1 0 -0.842602 -1.273982 -1.314064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5803083 3.9265370 2.4333131 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 230.6204595969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618792290 A.U. after 11 cycles Convg = 0.4526D-08 -V/T = 2.0018 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 -0.000101808 -0.002032614 -0.001414588 2 6 0.000853509 0.003141586 0.000825459 3 6 0.000364676 0.004321013 0.001248219 4 1 0.000495790 0.000927955 -0.000158488 5 1 0.000227348 0.000580522 -0.000146776 6 1 -0.000152391 0.000095678 -0.000013736 7 1 0.000129093 0.000519985 0.000432399 8 1 -0.000126893 -0.000254248 0.000119655 9 1 -0.000130295 -0.000918876 -0.000495776 10 6 -0.001269339 -0.004319223 0.000378319 11 6 0.001258167 0.002001201 -0.000681046 12 1 0.000003636 -0.000573418 -0.000269691 13 6 -0.001180506 -0.003173301 -0.000243672 14 1 0.000092285 -0.000088208 0.000124626 15 1 -0.000431725 -0.000481230 0.000124270 16 1 -0.000031545 0.000253178 0.000170827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321013 RMS 0.001290842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000971946 RMS 0.000221007 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 --- -0.02449 0.00687 0.01452 0.02503 0.02544 Eigenvalues --- 0.03115 0.03398 0.03446 0.03596 0.04101 Eigenvalues --- 0.04252 0.04668 0.04733 0.05682 0.05946 Eigenvalues --- 0.06002 0.06056 0.06404 0.06465 0.06933 Eigenvalues --- 0.06962 0.07237 0.07792 0.07842 0.08122 Eigenvalues --- 0.08774 0.08850 0.13066 0.26392 0.26534 Eigenvalues --- 0.27962 0.28094 0.28383 0.28435 0.28796 Eigenvalues --- 0.29387 0.33196 0.34425 0.35016 0.36222 Eigenvalues --- 0.36485 0.36492 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R10 R18 1 0.32267 -0.31577 0.23613 0.23595 -0.22655 R14 R11 R21 R17 R19 1 -0.22652 0.16860 0.16857 -0.16266 -0.16264 RFO step: Lambda0=3.142682617D-06 Lambda=-8.54738870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921653 RMS(Int)= 0.00012790 Iteration 2 RMS(Cart)= 0.00008800 RMS(Int)= 0.00008365 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 0.00080 0.00000 0.00797 0.00789 2.62359 R2 2.62211 0.00005 0.00000 0.00296 0.00289 2.62501 R3 2.03268 0.00016 0.00000 0.00034 0.00034 2.03302 R4 5.11154 -0.00036 0.00000 -0.06021 -0.06013 5.05140 R5 5.10739 0.00008 0.00000 -0.05970 -0.05963 5.04776 R6 2.03194 0.00033 0.00000 0.00103 0.00094 2.03288 R7 2.02869 0.00012 0.00000 0.00121 0.00115 2.02985 R8 5.10730 0.00008 0.00000 -0.05972 -0.05965 5.04765 R9 3.92097 -0.00069 0.00000 -0.10309 -0.10313 3.81784 R10 4.73155 -0.00054 0.00000 -0.07725 -0.07722 4.65432 R11 4.58299 -0.00029 0.00000 -0.06395 -0.06394 4.51905 R12 2.03201 0.00040 0.00000 0.00079 0.00066 2.03266 R13 2.02958 0.00017 0.00000 0.00063 0.00049 2.03007 R14 4.74886 -0.00080 0.00000 -0.07856 -0.07851 4.67035 R15 3.92547 -0.00097 0.00000 -0.10020 -0.10021 3.82527 R16 5.11165 -0.00037 0.00000 -0.06034 -0.06027 5.05138 R17 4.60706 -0.00083 0.00000 -0.07484 -0.07480 4.53226 R18 4.74922 -0.00081 0.00000 -0.07876 -0.07871 4.67052 R19 4.60714 -0.00083 0.00000 -0.07495 -0.07490 4.53223 R20 4.73237 -0.00055 0.00000 -0.07768 -0.07766 4.65472 R21 4.58273 -0.00029 0.00000 -0.06394 -0.06393 4.51880 R22 2.03199 0.00040 0.00000 0.00079 0.00066 2.03266 R23 2.62210 0.00005 0.00000 0.00297 0.00290 2.62500 R24 2.02956 0.00017 0.00000 0.00064 0.00051 2.03007 R25 2.61570 0.00080 0.00000 0.00797 0.00790 2.62360 R26 2.03268 0.00016 0.00000 0.00034 0.00034 2.03302 R27 2.03193 0.00033 0.00000 0.00103 0.00094 2.03287 R28 2.02869 0.00011 0.00000 0.00120 0.00114 2.02984 A1 2.11396 -0.00017 0.00000 -0.00728 -0.00756 2.10640 A2 2.06395 0.00002 0.00000 -0.00054 -0.00055 2.06340 A3 1.69179 -0.00011 0.00000 -0.00728 -0.00729 1.68450 A4 2.06219 0.00007 0.00000 0.00068 0.00066 2.06285 A5 1.69201 -0.00011 0.00000 -0.00632 -0.00633 1.68567 A6 1.90576 0.00008 0.00000 0.00403 0.00405 1.90980 A7 1.90720 0.00004 0.00000 0.00335 0.00336 1.91056 A8 0.92540 0.00014 0.00000 0.01175 0.01177 0.93718 A9 2.08136 0.00005 0.00000 -0.00487 -0.00511 2.07625 A10 2.08097 -0.00004 0.00000 -0.00716 -0.00741 2.07356 A11 1.45096 -0.00002 0.00000 0.00633 0.00633 1.45729 A12 2.19626 0.00021 0.00000 0.01929 0.01942 2.21568 A13 1.56477 0.00005 0.00000 0.00893 0.00897 1.57375 A14 1.99579 -0.00010 0.00000 -0.00765 -0.00796 1.98783 A15 2.27991 0.00009 0.00000 0.01638 0.01642 2.29634 A16 1.52353 -0.00018 0.00000 0.00377 0.00374 1.52726 A17 1.49571 -0.00008 0.00000 0.00520 0.00516 1.50088 A18 1.44969 0.00008 0.00000 0.01210 0.01215 1.46184 A19 1.42552 0.00009 0.00000 0.01160 0.01155 1.43707 A20 2.11814 0.00020 0.00000 0.02238 0.02245 2.14059 A21 0.83868 0.00026 0.00000 0.01265 0.01273 0.85141 A22 0.84853 0.00019 0.00000 0.01142 0.01147 0.86000 A23 0.74952 0.00013 0.00000 0.01053 0.01058 0.76009 A24 2.07885 -0.00007 0.00000 -0.00401 -0.00419 2.07467 A25 2.07658 0.00009 0.00000 -0.00453 -0.00469 2.07189 A26 2.19187 0.00040 0.00000 0.01955 0.01970 2.21157 A27 1.44842 0.00025 0.00000 0.00728 0.00730 1.45572 A28 1.56354 0.00014 0.00000 0.00852 0.00854 1.57208 A29 1.99377 -0.00007 0.00000 -0.00673 -0.00686 1.98691 A30 1.53248 -0.00021 0.00000 0.00129 0.00123 1.53370 A31 2.28873 -0.00006 0.00000 0.01332 0.01335 2.30208 A32 1.50490 -0.00017 0.00000 0.00265 0.00259 1.50750 A33 1.43798 -0.00013 0.00000 0.00449 0.00442 1.44241 A34 1.45871 -0.00004 0.00000 0.00579 0.00582 1.46452 A35 2.12700 0.00009 0.00000 0.01599 0.01607 2.14307 A36 0.83759 0.00016 0.00000 0.01195 0.01203 0.84962 A37 0.74576 0.00023 0.00000 0.01143 0.01153 0.75729 A38 0.84666 0.00017 0.00000 0.01175 0.01184 0.85849 A39 0.83757 0.00016 0.00000 0.01195 0.01204 0.84960 A40 0.84667 0.00016 0.00000 0.01174 0.01182 0.85850 A41 2.28854 -0.00006 0.00000 0.01341 0.01344 2.30198 A42 1.44847 0.00025 0.00000 0.00723 0.00725 1.45571 A43 1.45866 -0.00004 0.00000 0.00585 0.00587 1.46453 A44 0.74571 0.00023 0.00000 0.01146 0.01156 0.75727 A45 1.53230 -0.00021 0.00000 0.00138 0.00133 1.53363 A46 2.19188 0.00040 0.00000 0.01951 0.01966 2.21154 A47 1.43797 -0.00013 0.00000 0.00453 0.00447 1.44244 A48 1.50471 -0.00017 0.00000 0.00275 0.00269 1.50740 A49 1.56360 0.00014 0.00000 0.00845 0.00847 1.57207 A50 2.12695 0.00010 0.00000 0.01606 0.01614 2.14309 A51 2.07890 -0.00007 0.00000 -0.00403 -0.00421 2.07469 A52 1.99383 -0.00008 0.00000 -0.00675 -0.00688 1.98694 A53 2.07657 0.00009 0.00000 -0.00453 -0.00469 2.07188 A54 0.92542 0.00014 0.00000 0.01175 0.01178 0.93720 A55 1.69196 -0.00011 0.00000 -0.00627 -0.00628 1.68568 A56 1.90698 0.00004 0.00000 0.00340 0.00340 1.91038 A57 1.69183 -0.00011 0.00000 -0.00727 -0.00728 1.68454 A58 1.90551 0.00009 0.00000 0.00409 0.00411 1.90962 A59 2.11390 -0.00017 0.00000 -0.00725 -0.00752 2.10638 A60 2.06217 0.00007 0.00000 0.00069 0.00067 2.06284 A61 2.06395 0.00002 0.00000 -0.00056 -0.00056 2.06339 A62 0.83860 0.00027 0.00000 0.01268 0.01277 0.85137 A63 0.84852 0.00019 0.00000 0.01143 0.01148 0.86001 A64 1.45093 -0.00002 0.00000 0.00632 0.00632 1.45725 A65 2.27940 0.00010 0.00000 0.01663 0.01668 2.29608 A66 1.44987 0.00008 0.00000 0.01208 0.01212 1.46200 A67 0.74944 0.00013 0.00000 0.01057 0.01062 0.76006 A68 2.19609 0.00021 0.00000 0.01934 0.01947 2.21556 A69 1.52313 -0.00017 0.00000 0.00398 0.00394 1.52707 A70 1.42574 0.00009 0.00000 0.01157 0.01152 1.43726 A71 1.56468 0.00005 0.00000 0.00894 0.00898 1.57366 A72 1.49522 -0.00007 0.00000 0.00543 0.00539 1.50061 A73 2.11832 0.00020 0.00000 0.02238 0.02245 2.14077 A74 2.08142 0.00005 0.00000 -0.00492 -0.00516 2.07626 A75 2.08103 -0.00004 0.00000 -0.00720 -0.00746 2.07357 A76 1.99588 -0.00010 0.00000 -0.00767 -0.00798 1.98790 D1 3.12116 -0.00023 0.00000 -0.00338 -0.00335 3.11781 D2 -0.56574 -0.00043 0.00000 -0.04512 -0.04501 -0.61075 D3 0.79673 -0.00034 0.00000 -0.02544 -0.02539 0.77134 D4 1.20591 -0.00019 0.00000 -0.02080 -0.02074 1.18516 D5 1.63984 -0.00016 0.00000 -0.01465 -0.01453 1.62531 D6 0.29641 0.00006 0.00000 0.02197 0.02193 0.31834 D7 2.89270 -0.00014 0.00000 -0.01977 -0.01973 2.87297 D8 -2.02801 -0.00005 0.00000 -0.00010 -0.00011 -2.02812 D9 -1.61884 0.00010 0.00000 0.00454 0.00453 -1.61431 D10 -1.18491 0.00013 0.00000 0.01070 0.01075 -1.17416 D11 2.32425 0.00009 0.00000 0.02181 0.02178 2.34604 D12 -1.36265 -0.00011 0.00000 -0.01994 -0.01987 -1.38252 D13 -0.00017 -0.00002 0.00000 -0.00026 -0.00025 -0.00043 D14 0.40900 0.00014 0.00000 0.00438 0.00439 0.41339 D15 0.84293 0.00016 0.00000 0.01054 0.01061 0.85354 D16 -3.12864 0.00023 0.00000 0.00615 0.00609 -3.12254 D17 0.57638 0.00036 0.00000 0.03756 0.03749 0.61387 D18 -1.20614 0.00018 0.00000 0.02093 0.02088 -1.18526 D19 -0.79618 0.00028 0.00000 0.02544 0.02538 -0.77080 D20 -1.63733 0.00011 0.00000 0.01416 0.01399 -1.62333 D21 -0.30358 -0.00007 0.00000 -0.01938 -0.01939 -0.32297 D22 -2.88175 0.00007 0.00000 0.01202 0.01200 -2.86975 D23 1.61892 -0.00012 0.00000 -0.00460 -0.00460 1.61431 D24 2.02888 -0.00001 0.00000 -0.00010 -0.00010 2.02877 D25 1.18773 -0.00018 0.00000 -0.01138 -0.01149 1.17624 D26 -2.33260 -0.00007 0.00000 -0.01954 -0.01953 -2.35212 D27 1.37242 0.00006 0.00000 0.01187 0.01186 1.38428 D28 -0.41010 -0.00012 0.00000 -0.00475 -0.00474 -0.41484 D29 -0.00014 -0.00002 0.00000 -0.00025 -0.00024 -0.00038 D30 -0.84129 -0.00019 0.00000 -0.01153 -0.01163 -0.85292 D31 2.69049 0.00013 0.00000 0.00748 0.00760 2.69809 D32 1.67035 -0.00003 0.00000 0.00292 0.00296 1.67331 D33 2.14560 0.00014 0.00000 0.00745 0.00751 2.15311 D34 0.00034 0.00003 0.00000 0.00050 0.00048 0.00082 D35 -2.09991 -0.00002 0.00000 0.00784 0.00790 -2.09201 D36 -1.44279 0.00012 0.00000 0.00476 0.00487 -1.43792 D37 -2.46293 -0.00004 0.00000 0.00021 0.00023 -2.46270 D38 -1.98768 0.00014 0.00000 0.00474 0.00478 -1.98290 D39 2.15025 0.00003 0.00000 -0.00222 -0.00225 2.14800 D40 0.04999 -0.00002 0.00000 0.00513 0.00517 0.05516 D41 3.09325 0.00010 0.00000 0.00076 0.00081 3.09406 D42 2.07311 -0.00006 0.00000 -0.00380 -0.00383 2.06928 D43 2.54836 0.00011 0.00000 0.00073 0.00072 2.54908 D44 0.40310 0.00000 0.00000 -0.00622 -0.00631 0.39679 D45 -1.69715 -0.00004 0.00000 0.00112 0.00111 -1.69604 D46 -2.69262 0.00001 0.00000 -0.00660 -0.00672 -2.69934 D47 -1.66860 -0.00002 0.00000 -0.00353 -0.00362 -1.67221 D48 0.00027 0.00003 0.00000 0.00048 0.00047 0.00074 D49 -2.14702 -0.00006 0.00000 -0.00557 -0.00561 -2.15263 D50 2.10644 -0.00002 0.00000 -0.01084 -0.01094 2.09550 D51 1.44199 -0.00003 0.00000 -0.00547 -0.00556 1.43643 D52 2.46601 -0.00006 0.00000 -0.00240 -0.00245 2.46356 D53 -2.14831 -0.00001 0.00000 0.00161 0.00163 -2.14667 D54 1.98759 -0.00009 0.00000 -0.00444 -0.00445 1.98314 D55 -0.04214 -0.00006 0.00000 -0.00971 -0.00977 -0.05191 D56 -3.09691 0.00008 0.00000 -0.00008 -0.00012 -3.09702 D57 -2.07288 0.00005 0.00000 0.00299 0.00299 -2.06990 D58 -0.40402 0.00010 0.00000 0.00700 0.00707 -0.39694 D59 -2.55131 0.00002 0.00000 0.00095 0.00099 -2.55031 D60 1.70215 0.00005 0.00000 -0.00432 -0.00433 1.69782 D61 -0.40398 0.00010 0.00000 0.00701 0.00708 -0.39689 D62 0.00034 0.00003 0.00000 0.00050 0.00048 0.00082 D63 -2.14811 -0.00001 0.00000 0.00157 0.00159 -2.14652 D64 -2.55142 0.00001 0.00000 0.00097 0.00102 -2.55040 D65 -2.14711 -0.00006 0.00000 -0.00553 -0.00558 -2.15269 D66 1.98763 -0.00010 0.00000 -0.00446 -0.00447 1.98316 D67 1.70217 0.00005 0.00000 -0.00427 -0.00428 1.69788 D68 2.10648 -0.00002 0.00000 -0.01078 -0.01089 2.09560 D69 -0.04197 -0.00006 0.00000 -0.00971 -0.00977 -0.05174 D70 -3.09703 0.00009 0.00000 -0.00002 -0.00005 -3.09708 D71 -2.69271 0.00001 0.00000 -0.00653 -0.00665 -2.69936 D72 1.44202 -0.00003 0.00000 -0.00545 -0.00554 1.43648 D73 -2.07294 0.00005 0.00000 0.00301 0.00301 -2.06993 D74 -1.66862 -0.00002 0.00000 -0.00350 -0.00359 -1.67221 D75 2.46611 -0.00006 0.00000 -0.00243 -0.00248 2.46363 D76 0.40306 0.00000 0.00000 -0.00623 -0.00632 0.39674 D77 0.00027 0.00003 0.00000 0.00048 0.00047 0.00074 D78 2.15010 0.00003 0.00000 -0.00221 -0.00225 2.14786 D79 2.54829 0.00012 0.00000 0.00076 0.00075 2.54905 D80 2.14550 0.00014 0.00000 0.00748 0.00754 2.15304 D81 -1.98785 0.00014 0.00000 0.00478 0.00482 -1.98303 D82 -1.69719 -0.00004 0.00000 0.00111 0.00109 -1.69610 D83 -2.09998 -0.00002 0.00000 0.00782 0.00788 -2.09210 D84 0.04985 -0.00002 0.00000 0.00512 0.00516 0.05501 D85 3.09324 0.00010 0.00000 0.00075 0.00080 3.09403 D86 2.69045 0.00013 0.00000 0.00746 0.00758 2.69803 D87 -1.44291 0.00012 0.00000 0.00476 0.00487 -1.43804 D88 2.07303 -0.00006 0.00000 -0.00376 -0.00380 2.06923 D89 1.67024 -0.00003 0.00000 0.00295 0.00299 1.67323 D90 -2.46311 -0.00004 0.00000 0.00025 0.00027 -2.46284 D91 -0.00017 -0.00002 0.00000 -0.00026 -0.00025 -0.00043 D92 -0.79624 0.00028 0.00000 0.02539 0.02533 -0.77091 D93 2.02854 -0.00001 0.00000 -0.00002 -0.00002 2.02852 D94 -0.41015 -0.00012 0.00000 -0.00475 -0.00474 -0.41489 D95 -1.20622 0.00018 0.00000 0.02090 0.02085 -1.18537 D96 1.61857 -0.00011 0.00000 -0.00451 -0.00451 1.61406 D97 -0.84133 -0.00018 0.00000 -0.01153 -0.01163 -0.85296 D98 -1.63740 0.00011 0.00000 0.01412 0.01396 -1.62344 D99 1.18738 -0.00018 0.00000 -0.01129 -0.01140 1.17599 D100 -2.33244 -0.00008 0.00000 -0.01962 -0.01961 -2.35205 D101 -3.12851 0.00022 0.00000 0.00603 0.00598 -3.12253 D102 -0.30372 -0.00007 0.00000 -0.01937 -0.01938 -0.32310 D103 1.37236 0.00006 0.00000 0.01190 0.01189 1.38425 D104 0.57629 0.00036 0.00000 0.03755 0.03748 0.61377 D105 -2.88211 0.00007 0.00000 0.01215 0.01213 -2.86998 D106 -0.00014 -0.00002 0.00000 -0.00025 -0.00024 -0.00038 D107 0.40909 0.00014 0.00000 0.00437 0.00438 0.41348 D108 0.84297 0.00016 0.00000 0.01055 0.01062 0.85359 D109 2.32367 0.00010 0.00000 0.02209 0.02207 2.34574 D110 -1.36280 -0.00010 0.00000 -0.01991 -0.01984 -1.38264 D111 0.79676 -0.00034 0.00000 -0.02538 -0.02533 0.77144 D112 1.20600 -0.00018 0.00000 -0.02076 -0.02070 1.18530 D113 1.63987 -0.00016 0.00000 -0.01458 -0.01446 1.62541 D114 3.12058 -0.00022 0.00000 -0.00304 -0.00301 3.11757 D115 -0.56589 -0.00043 0.00000 -0.04504 -0.04492 -0.61081 D116 -2.02771 -0.00005 0.00000 -0.00017 -0.00018 -2.02789 D117 -1.61847 0.00010 0.00000 0.00446 0.00445 -1.61403 D118 -1.18460 0.00013 0.00000 0.01064 0.01069 -1.17391 D119 0.29611 0.00007 0.00000 0.02218 0.02214 0.31824 D120 2.89282 -0.00014 0.00000 -0.01982 -0.01977 2.87305 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.048079 0.001800 NO RMS Displacement 0.009212 0.001200 NO Predicted change in Energy=-4.706867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016207 0.033744 0.005515 2 6 0 0.031494 0.082460 1.392922 3 6 0 1.201414 0.067801 -0.718158 4 1 0 1.154688 0.046313 -1.792568 5 1 0 2.068579 -0.418654 -0.311417 6 1 0 -0.897034 0.289268 -0.502524 7 1 0 -0.903632 0.076657 1.924663 8 1 0 0.834117 -0.400122 1.918948 9 1 0 2.757502 1.977663 -0.915783 10 6 0 1.821621 1.965796 -0.385709 11 6 0 1.836442 2.012366 1.002522 12 1 0 1.019505 2.451570 -0.909812 13 6 0 0.651655 1.976281 1.725354 14 1 0 2.749976 1.756605 1.509914 15 1 0 0.696484 1.991367 2.800063 16 1 0 -0.217341 2.459717 1.319248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388346 0.000000 3 C 1.389094 2.413626 0.000000 4 H 2.128239 3.377901 1.075640 0.000000 5 H 2.125404 2.702888 1.074268 1.801444 0.000000 6 H 1.075827 2.120766 2.121092 2.435735 3.054920 7 H 2.128631 1.075752 3.378728 4.249165 3.752256 8 H 2.125663 1.074148 2.703367 3.751989 2.549268 9 H 3.484582 4.043889 2.471445 2.658548 2.565582 10 C 2.673088 3.148815 2.024244 2.471531 2.398355 11 C 2.867442 2.671102 2.673076 3.484635 2.773118 12 H 2.773142 3.448396 2.398370 2.565696 3.113972 13 C 2.671159 2.020314 3.148855 4.043957 3.448453 14 H 3.564403 3.194777 3.196000 4.046781 2.917757 15 H 3.479161 2.462962 4.041404 5.008537 4.167992 16 H 2.768716 2.391380 3.447486 4.170178 4.021134 6 7 8 9 10 6 H 0.000000 7 H 2.436489 0.000000 8 H 3.055433 1.801978 0.000000 9 H 4.046862 5.008578 4.170009 0.000000 10 C 3.196166 4.041492 3.447343 1.075636 0.000000 11 C 3.564565 3.479269 2.768500 2.128251 1.389091 12 H 2.917972 4.168083 4.020995 1.801460 1.074268 13 C 3.194979 2.463171 2.391247 3.377899 2.413611 14 H 4.416296 4.042659 2.913640 2.435761 2.121082 15 H 4.042712 2.644392 2.552357 4.249176 3.378717 16 H 2.914050 2.552743 3.105461 3.751990 2.703369 11 12 13 14 15 11 C 0.000000 12 H 2.125396 0.000000 13 C 1.388347 2.702835 0.000000 14 H 1.075828 3.054928 2.120760 0.000000 15 H 2.128637 3.752240 1.075749 2.436479 0.000000 16 H 2.125667 2.549228 1.074144 3.055436 1.802010 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 -1.405919 0.000446 -0.281001 2 6 0 -0.976958 1.206718 0.256033 3 6 0 -0.979070 -1.206907 0.257219 4 1 0 -1.315567 -2.124049 -0.192916 5 1 0 -0.827974 -1.274043 1.318687 6 1 0 -1.797122 0.000152 -1.283181 7 1 0 -1.307281 2.125107 -0.196394 8 1 0 -0.822462 1.275219 1.316802 9 1 0 1.314835 -2.124458 0.192911 10 6 0 0.978709 -1.207191 -0.257237 11 6 0 1.405904 0.000017 0.281025 12 1 0 0.827610 -1.274240 -1.318710 13 6 0 0.977376 1.206419 -0.256065 14 1 0 1.796885 -0.000399 1.283293 15 1 0 1.307758 2.124710 0.196511 16 1 0 0.823061 1.274984 -1.316853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874931 4.0408255 2.4748099 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 231.8244130072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619248476 A.U. after 12 cycles Convg = 0.6276D-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 -0.000847483 -0.001926067 -0.001020916 2 6 0.000368850 0.000086510 -0.000065109 3 6 -0.000513179 -0.000112675 0.000752538 4 1 0.000360127 0.000968457 -0.000278756 5 1 0.000221230 0.000272718 -0.000165666 6 1 -0.000026544 0.000014475 0.000017478 7 1 -0.000005056 0.000529835 0.000270915 8 1 -0.000159338 -0.000185574 0.000157364 9 1 0.000041923 -0.000967956 -0.000444368 10 6 -0.000367270 0.000117647 0.000829464 11 6 0.001322003 0.001916492 0.000160386 12 1 0.000024576 -0.000272445 -0.000274308 13 6 -0.000138352 -0.000105890 -0.000341792 14 1 0.000000362 -0.000008964 0.000032331 15 1 -0.000229349 -0.000510566 0.000152979 16 1 -0.000052499 0.000184004 0.000217460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926067 RMS 0.000583356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000432796 RMS 0.000128405 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 --- -0.02433 0.00751 0.01440 0.02482 0.02571 Eigenvalues --- 0.03093 0.03399 0.03443 0.03593 0.04047 Eigenvalues --- 0.04199 0.04640 0.04662 0.05728 0.06002 Eigenvalues --- 0.06057 0.06119 0.06460 0.06507 0.06983 Eigenvalues --- 0.07012 0.07209 0.07792 0.07829 0.08106 Eigenvalues --- 0.08778 0.08896 0.13302 0.26153 0.26267 Eigenvalues --- 0.27795 0.27898 0.28168 0.28246 0.28595 Eigenvalues --- 0.29146 0.33095 0.34286 0.34908 0.36017 Eigenvalues --- 0.36485 0.36490 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R10 R18 1 0.32546 -0.31403 0.23779 0.23760 -0.22387 R14 R11 R21 R17 R19 1 -0.22384 0.17018 0.17015 -0.16073 -0.16071 RFO step: Lambda0=2.216211188D-07 Lambda=-4.47964411D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121071 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62359 0.00031 0.00000 0.00131 0.00131 2.62490 R2 2.62501 -0.00001 0.00000 0.00093 0.00093 2.62594 R3 2.03302 0.00002 0.00000 0.00005 0.00005 2.03307 R4 5.05140 0.00030 0.00000 0.00087 0.00087 5.05228 R5 5.04776 0.00043 0.00000 0.00230 0.00230 5.05006 R6 2.03288 0.00016 0.00000 0.00014 0.00014 2.03301 R7 2.02985 -0.00001 0.00000 0.00011 0.00011 2.02996 R8 5.04765 0.00043 0.00000 0.00231 0.00231 5.04996 R9 3.81784 0.00004 0.00000 -0.00335 -0.00335 3.81448 R10 4.65432 -0.00011 0.00000 -0.00510 -0.00510 4.64922 R11 4.51905 0.00007 0.00000 -0.00166 -0.00166 4.51739 R12 2.03266 0.00025 0.00000 0.00029 0.00029 2.03296 R13 2.03007 0.00003 0.00000 0.00005 0.00005 2.03012 R14 4.67035 -0.00021 0.00000 -0.00931 -0.00931 4.66104 R15 3.82527 0.00003 0.00000 -0.00613 -0.00613 3.81914 R16 5.05138 0.00030 0.00000 0.00085 0.00085 5.05223 R17 4.53226 -0.00013 0.00000 -0.00674 -0.00674 4.52552 R18 4.67052 -0.00022 0.00000 -0.00935 -0.00935 4.66116 R19 4.53223 -0.00013 0.00000 -0.00676 -0.00676 4.52547 R20 4.65472 -0.00012 0.00000 -0.00521 -0.00521 4.64951 R21 4.51880 0.00007 0.00000 -0.00164 -0.00164 4.51716 R22 2.03266 0.00025 0.00000 0.00030 0.00029 2.03295 R23 2.62500 -0.00001 0.00000 0.00093 0.00093 2.62593 R24 2.03007 0.00003 0.00000 0.00005 0.00005 2.03012 R25 2.62360 0.00031 0.00000 0.00131 0.00131 2.62490 R26 2.03302 0.00002 0.00000 0.00005 0.00005 2.03307 R27 2.03287 0.00015 0.00000 0.00014 0.00014 2.03301 R28 2.02984 -0.00001 0.00000 0.00011 0.00011 2.02995 A1 2.10640 -0.00023 0.00000 -0.00140 -0.00141 2.10499 A2 2.06340 0.00007 0.00000 -0.00017 -0.00017 2.06323 A3 1.68450 -0.00020 0.00000 -0.00200 -0.00200 1.68250 A4 2.06285 0.00009 0.00000 0.00005 0.00005 2.06290 A5 1.68567 -0.00017 0.00000 -0.00250 -0.00250 1.68317 A6 1.90980 0.00006 0.00000 0.00041 0.00041 1.91021 A7 1.91056 0.00004 0.00000 0.00023 0.00023 1.91079 A8 0.93718 -0.00008 0.00000 -0.00029 -0.00029 0.93689 A9 2.07625 -0.00002 0.00000 0.00014 0.00015 2.07639 A10 2.07356 0.00008 0.00000 -0.00021 -0.00021 2.07335 A11 1.45729 0.00014 0.00000 0.00196 0.00196 1.45925 A12 2.21568 0.00016 0.00000 0.00289 0.00289 2.21857 A13 1.57375 0.00008 0.00000 0.00237 0.00237 1.57612 A14 1.98783 -0.00003 0.00000 -0.00090 -0.00090 1.98693 A15 2.29634 -0.00014 0.00000 -0.00163 -0.00163 2.29471 A16 1.52726 -0.00019 0.00000 -0.00181 -0.00181 1.52546 A17 1.50088 -0.00015 0.00000 -0.00160 -0.00160 1.49928 A18 1.46184 0.00001 0.00000 0.00127 0.00127 1.46311 A19 1.43707 -0.00002 0.00000 0.00013 0.00013 1.43721 A20 2.14059 0.00000 0.00000 0.00082 0.00082 2.14141 A21 0.85141 0.00005 0.00000 0.00045 0.00045 0.85186 A22 0.86000 0.00003 0.00000 0.00007 0.00007 0.86007 A23 0.76009 0.00002 0.00000 0.00043 0.00043 0.76052 A24 2.07467 -0.00002 0.00000 0.00050 0.00050 2.07517 A25 2.07189 0.00014 0.00000 0.00023 0.00022 2.07211 A26 2.21157 0.00025 0.00000 0.00408 0.00408 2.21565 A27 1.45572 0.00024 0.00000 0.00254 0.00254 1.45826 A28 1.57208 0.00011 0.00000 0.00269 0.00269 1.57478 A29 1.98691 -0.00001 0.00000 -0.00063 -0.00063 1.98628 A30 1.53370 -0.00030 0.00000 -0.00328 -0.00328 1.53042 A31 2.30208 -0.00029 0.00000 -0.00266 -0.00267 2.29941 A32 1.50750 -0.00025 0.00000 -0.00289 -0.00289 1.50461 A33 1.44241 -0.00016 0.00000 -0.00155 -0.00155 1.44085 A34 1.46452 -0.00008 0.00000 -0.00005 -0.00005 1.46447 A35 2.14307 -0.00008 0.00000 -0.00010 -0.00010 2.14297 A36 0.84962 0.00002 0.00000 0.00098 0.00098 0.85060 A37 0.75729 0.00008 0.00000 0.00131 0.00131 0.75860 A38 0.85849 0.00001 0.00000 0.00064 0.00064 0.85913 A39 0.84960 0.00002 0.00000 0.00098 0.00098 0.85059 A40 0.85850 0.00001 0.00000 0.00064 0.00064 0.85913 A41 2.30198 -0.00029 0.00000 -0.00264 -0.00264 2.29933 A42 1.45571 0.00024 0.00000 0.00253 0.00253 1.45825 A43 1.46453 -0.00008 0.00000 -0.00004 -0.00004 1.46450 A44 0.75727 0.00008 0.00000 0.00132 0.00132 0.75859 A45 1.53363 -0.00030 0.00000 -0.00326 -0.00326 1.53037 A46 2.21154 0.00025 0.00000 0.00407 0.00407 2.21561 A47 1.44244 -0.00016 0.00000 -0.00154 -0.00155 1.44090 A48 1.50740 -0.00025 0.00000 -0.00286 -0.00286 1.50453 A49 1.57207 0.00011 0.00000 0.00268 0.00268 1.57475 A50 2.14309 -0.00008 0.00000 -0.00009 -0.00009 2.14301 A51 2.07469 -0.00002 0.00000 0.00049 0.00050 2.07519 A52 1.98694 -0.00001 0.00000 -0.00063 -0.00064 1.98630 A53 2.07188 0.00014 0.00000 0.00023 0.00023 2.07210 A54 0.93720 -0.00008 0.00000 -0.00029 -0.00029 0.93691 A55 1.68568 -0.00017 0.00000 -0.00249 -0.00249 1.68319 A56 1.91038 0.00004 0.00000 0.00025 0.00025 1.91063 A57 1.68454 -0.00020 0.00000 -0.00200 -0.00200 1.68254 A58 1.90962 0.00006 0.00000 0.00044 0.00044 1.91005 A59 2.10638 -0.00023 0.00000 -0.00140 -0.00141 2.10497 A60 2.06284 0.00009 0.00000 0.00006 0.00005 2.06289 A61 2.06339 0.00007 0.00000 -0.00017 -0.00017 2.06322 A62 0.85137 0.00005 0.00000 0.00046 0.00046 0.85183 A63 0.86001 0.00003 0.00000 0.00007 0.00007 0.86008 A64 1.45725 0.00014 0.00000 0.00196 0.00196 1.45921 A65 2.29608 -0.00014 0.00000 -0.00156 -0.00156 2.29452 A66 1.46200 0.00001 0.00000 0.00125 0.00125 1.46325 A67 0.76006 0.00003 0.00000 0.00044 0.00044 0.76050 A68 2.21556 0.00016 0.00000 0.00291 0.00291 2.21847 A69 1.52707 -0.00019 0.00000 -0.00175 -0.00175 1.52532 A70 1.43726 -0.00002 0.00000 0.00011 0.00011 1.43737 A71 1.57366 0.00008 0.00000 0.00238 0.00238 1.57604 A72 1.50061 -0.00014 0.00000 -0.00153 -0.00153 1.49908 A73 2.14077 0.00000 0.00000 0.00080 0.00080 2.14157 A74 2.07626 -0.00002 0.00000 0.00014 0.00014 2.07640 A75 2.07357 0.00008 0.00000 -0.00021 -0.00022 2.07335 A76 1.98790 -0.00004 0.00000 -0.00092 -0.00092 1.98697 D1 3.11781 -0.00025 0.00000 -0.00459 -0.00458 3.11323 D2 -0.61075 -0.00023 0.00000 -0.00664 -0.00664 -0.61738 D3 0.77134 -0.00016 0.00000 -0.00398 -0.00398 0.76737 D4 1.18516 -0.00008 0.00000 -0.00451 -0.00450 1.18066 D5 1.62531 -0.00013 0.00000 -0.00407 -0.00406 1.62124 D6 0.31834 -0.00007 0.00000 0.00038 0.00038 0.31872 D7 2.87297 -0.00005 0.00000 -0.00168 -0.00168 2.87129 D8 -2.02812 0.00002 0.00000 0.00098 0.00098 -2.02714 D9 -1.61431 0.00010 0.00000 0.00046 0.00045 -1.61385 D10 -1.17416 0.00005 0.00000 0.00089 0.00089 -1.17327 D11 2.34604 -0.00010 0.00000 -0.00051 -0.00050 2.34553 D12 -1.38252 -0.00008 0.00000 -0.00256 -0.00256 -1.38508 D13 -0.00043 -0.00001 0.00000 0.00010 0.00010 -0.00033 D14 0.41339 0.00007 0.00000 -0.00042 -0.00043 0.41296 D15 0.85354 0.00002 0.00000 0.00001 0.00001 0.85355 D16 -3.12254 0.00035 0.00000 0.00510 0.00509 -3.11745 D17 0.61387 0.00016 0.00000 0.00513 0.00512 0.61899 D18 -1.18526 0.00009 0.00000 0.00417 0.00417 -1.18109 D19 -0.77080 0.00015 0.00000 0.00376 0.00376 -0.76704 D20 -1.62333 0.00012 0.00000 0.00327 0.00327 -1.62007 D21 -0.32297 0.00016 0.00000 0.00009 0.00009 -0.32287 D22 -2.86975 -0.00003 0.00000 0.00012 0.00012 -2.86962 D23 1.61431 -0.00010 0.00000 -0.00083 -0.00083 1.61348 D24 2.02877 -0.00004 0.00000 -0.00124 -0.00124 2.02753 D25 1.17624 -0.00007 0.00000 -0.00173 -0.00173 1.17451 D26 -2.35212 0.00020 0.00000 0.00143 0.00143 -2.35069 D27 1.38428 0.00000 0.00000 0.00146 0.00146 1.38575 D28 -0.41484 -0.00007 0.00000 0.00051 0.00051 -0.41433 D29 -0.00038 -0.00001 0.00000 0.00010 0.00010 -0.00029 D30 -0.85292 -0.00003 0.00000 -0.00039 -0.00039 -0.85331 D31 2.69809 0.00005 0.00000 0.00211 0.00211 2.70020 D32 1.67331 -0.00005 0.00000 0.00103 0.00103 1.67434 D33 2.15311 0.00009 0.00000 0.00184 0.00184 2.15495 D34 0.00082 0.00002 0.00000 -0.00019 -0.00019 0.00063 D35 -2.09201 -0.00010 0.00000 0.00004 0.00005 -2.09196 D36 -1.43792 0.00005 0.00000 0.00107 0.00108 -1.43685 D37 -2.46270 -0.00005 0.00000 0.00000 0.00000 -2.46270 D38 -1.98290 0.00009 0.00000 0.00081 0.00080 -1.98210 D39 2.14800 0.00002 0.00000 -0.00123 -0.00123 2.14677 D40 0.05516 -0.00010 0.00000 -0.00099 -0.00099 0.05418 D41 3.09406 0.00006 0.00000 0.00113 0.00113 3.09519 D42 2.06928 -0.00004 0.00000 0.00006 0.00006 2.06933 D43 2.54908 0.00011 0.00000 0.00086 0.00086 2.54994 D44 0.39679 0.00003 0.00000 -0.00117 -0.00117 0.39562 D45 -1.69604 -0.00008 0.00000 -0.00093 -0.00093 -1.69697 D46 -2.69934 0.00003 0.00000 -0.00200 -0.00200 -2.70134 D47 -1.67221 0.00003 0.00000 -0.00163 -0.00163 -1.67385 D48 0.00074 0.00002 0.00000 -0.00019 -0.00019 0.00055 D49 -2.15263 -0.00002 0.00000 -0.00163 -0.00163 -2.15425 D50 2.09550 0.00007 0.00000 -0.00103 -0.00103 2.09447 D51 1.43643 0.00000 0.00000 -0.00090 -0.00090 1.43553 D52 2.46356 0.00000 0.00000 -0.00054 -0.00054 2.46302 D53 -2.14667 -0.00002 0.00000 0.00090 0.00091 -2.14577 D54 1.98314 -0.00005 0.00000 -0.00053 -0.00053 1.98261 D55 -0.05191 0.00004 0.00000 0.00006 0.00006 -0.05185 D56 -3.09702 0.00003 0.00000 -0.00060 -0.00060 -3.09763 D57 -2.06990 0.00003 0.00000 -0.00024 -0.00024 -2.07014 D58 -0.39694 0.00001 0.00000 0.00120 0.00120 -0.39574 D59 -2.55031 -0.00002 0.00000 -0.00023 -0.00023 -2.55054 D60 1.69782 0.00007 0.00000 0.00036 0.00036 1.69818 D61 -0.39689 0.00001 0.00000 0.00120 0.00120 -0.39569 D62 0.00082 0.00002 0.00000 -0.00019 -0.00019 0.00063 D63 -2.14652 -0.00002 0.00000 0.00089 0.00089 -2.14563 D64 -2.55040 -0.00002 0.00000 -0.00021 -0.00021 -2.55061 D65 -2.15269 -0.00002 0.00000 -0.00160 -0.00160 -2.15429 D66 1.98316 -0.00005 0.00000 -0.00052 -0.00052 1.98264 D67 1.69788 0.00006 0.00000 0.00036 0.00036 1.69825 D68 2.09560 0.00007 0.00000 -0.00103 -0.00103 2.09457 D69 -0.05174 0.00003 0.00000 0.00005 0.00005 -0.05169 D70 -3.09708 0.00003 0.00000 -0.00058 -0.00058 -3.09766 D71 -2.69936 0.00003 0.00000 -0.00197 -0.00198 -2.70134 D72 1.43648 0.00000 0.00000 -0.00089 -0.00089 1.43559 D73 -2.06993 0.00003 0.00000 -0.00023 -0.00023 -2.07016 D74 -1.67221 0.00003 0.00000 -0.00163 -0.00163 -1.67384 D75 2.46363 0.00000 0.00000 -0.00054 -0.00054 2.46309 D76 0.39674 0.00003 0.00000 -0.00117 -0.00117 0.39558 D77 0.00074 0.00002 0.00000 -0.00019 -0.00019 0.00055 D78 2.14786 0.00002 0.00000 -0.00121 -0.00121 2.14664 D79 2.54905 0.00011 0.00000 0.00087 0.00087 2.54992 D80 2.15304 0.00009 0.00000 0.00185 0.00185 2.15489 D81 -1.98303 0.00009 0.00000 0.00083 0.00083 -1.98220 D82 -1.69610 -0.00008 0.00000 -0.00093 -0.00093 -1.69702 D83 -2.09210 -0.00010 0.00000 0.00005 0.00005 -2.09205 D84 0.05501 -0.00009 0.00000 -0.00097 -0.00097 0.05404 D85 3.09403 0.00006 0.00000 0.00113 0.00114 3.09517 D86 2.69803 0.00005 0.00000 0.00211 0.00211 2.70014 D87 -1.43804 0.00005 0.00000 0.00109 0.00109 -1.43695 D88 2.06923 -0.00004 0.00000 0.00007 0.00007 2.06930 D89 1.67323 -0.00005 0.00000 0.00104 0.00105 1.67428 D90 -2.46284 -0.00005 0.00000 0.00002 0.00002 -2.46282 D91 -0.00043 -0.00001 0.00000 0.00010 0.00010 -0.00033 D92 -0.77091 0.00015 0.00000 0.00376 0.00376 -0.76714 D93 2.02852 -0.00004 0.00000 -0.00121 -0.00121 2.02732 D94 -0.41489 -0.00007 0.00000 0.00051 0.00051 -0.41438 D95 -1.18537 0.00009 0.00000 0.00418 0.00417 -1.18120 D96 1.61406 -0.00010 0.00000 -0.00080 -0.00079 1.61327 D97 -0.85296 -0.00003 0.00000 -0.00039 -0.00039 -0.85335 D98 -1.62344 0.00012 0.00000 0.00327 0.00327 -1.62017 D99 1.17599 -0.00006 0.00000 -0.00170 -0.00170 1.17429 D100 -2.35205 0.00020 0.00000 0.00142 0.00142 -2.35064 D101 -3.12253 0.00035 0.00000 0.00508 0.00508 -3.11745 D102 -0.32310 0.00016 0.00000 0.00011 0.00011 -0.32299 D103 1.38425 0.00000 0.00000 0.00148 0.00148 1.38573 D104 0.61377 0.00016 0.00000 0.00514 0.00514 0.61891 D105 -2.86998 -0.00003 0.00000 0.00017 0.00017 -2.86981 D106 -0.00038 -0.00001 0.00000 0.00010 0.00010 -0.00029 D107 0.41348 0.00007 0.00000 -0.00044 -0.00044 0.41304 D108 0.85359 0.00002 0.00000 0.00001 0.00001 0.85360 D109 2.34574 -0.00010 0.00000 -0.00042 -0.00042 2.34532 D110 -1.38264 -0.00008 0.00000 -0.00254 -0.00255 -1.38518 D111 0.77144 -0.00016 0.00000 -0.00398 -0.00397 0.76746 D112 1.18530 -0.00008 0.00000 -0.00451 -0.00451 1.18079 D113 1.62541 -0.00013 0.00000 -0.00406 -0.00406 1.62135 D114 3.11757 -0.00025 0.00000 -0.00450 -0.00449 3.11307 D115 -0.61081 -0.00023 0.00000 -0.00662 -0.00662 -0.61743 D116 -2.02789 0.00002 0.00000 0.00095 0.00095 -2.02693 D117 -1.61403 0.00010 0.00000 0.00042 0.00041 -1.61361 D118 -1.17391 0.00005 0.00000 0.00086 0.00087 -1.17305 D119 0.31824 -0.00007 0.00000 0.00043 0.00043 0.31867 D120 2.87305 -0.00005 0.00000 -0.00169 -0.00169 2.87136 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.008058 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-2.228458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015460 0.031873 0.005032 2 6 0 0.031417 0.083402 1.393023 3 6 0 1.201509 0.069474 -0.718034 4 1 0 1.156051 0.050577 -1.792701 5 1 0 2.069266 -0.416666 -0.312116 6 1 0 -0.897888 0.287208 -0.502965 7 1 0 -0.903452 0.079142 1.925376 8 1 0 0.833144 -0.400247 1.919555 9 1 0 2.756875 1.973410 -0.916967 10 6 0 1.821456 1.964118 -0.385712 11 6 0 1.837253 2.014219 1.002878 12 1 0 1.019729 2.449579 -0.910752 13 6 0 0.651605 1.975315 1.725482 14 1 0 2.750817 1.758678 1.510383 15 1 0 0.695779 1.988935 2.800310 16 1 0 -0.217343 2.459814 1.320387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389039 0.000000 3 C 1.389586 2.413685 0.000000 4 H 2.129117 3.378568 1.075794 0.000000 5 H 2.126003 2.703775 1.074293 1.801226 0.000000 6 H 1.075854 2.121300 2.121587 2.436818 3.055465 7 H 2.129403 1.075824 3.379138 4.250466 3.753565 8 H 2.126202 1.074206 2.704295 3.753446 2.551200 9 H 3.483533 4.041820 2.466518 2.650818 2.559515 10 C 2.673550 3.147258 2.021002 2.466581 2.394778 11 C 2.871293 2.672323 2.673527 3.483560 2.773489 12 H 2.773539 3.447163 2.394804 2.559615 3.110508 13 C 2.672376 2.018538 3.147284 4.041867 3.447193 14 H 3.567929 3.196164 3.196813 4.046141 2.918585 15 H 3.479441 2.460262 4.039659 5.006480 4.166603 16 H 2.771147 2.390501 3.447032 4.169167 4.020919 6 7 8 9 10 6 H 0.000000 7 H 2.437244 0.000000 8 H 3.055760 1.801559 0.000000 9 H 4.046230 5.006512 4.169034 0.000000 10 C 3.196969 4.039726 3.446917 1.075792 0.000000 11 C 3.568071 3.479510 2.770953 2.129125 1.389583 12 H 2.918800 4.166679 4.020816 1.801237 1.074293 13 C 3.196343 2.460413 2.390380 3.378565 2.413672 14 H 4.419485 4.043111 2.916479 2.436837 2.121578 15 H 4.043177 2.640144 2.550057 4.250472 3.379128 16 H 2.916843 2.550364 3.105234 3.753441 2.704291 11 12 13 14 15 11 C 0.000000 12 H 2.125997 0.000000 13 C 1.389039 2.703732 0.000000 14 H 1.075854 3.055472 2.121295 0.000000 15 H 2.129405 3.753548 1.075822 2.437235 0.000000 16 H 2.126202 2.551163 1.074204 3.055760 1.801581 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 -1.408172 0.000275 -0.279564 2 6 0 -0.976056 1.206772 0.256228 3 6 0 -0.977354 -1.206912 0.257133 4 1 0 -1.311464 -2.124899 -0.193426 5 1 0 -0.825102 -1.275044 1.318397 6 1 0 -1.800349 0.000048 -1.281392 7 1 0 -1.305217 2.125561 -0.196404 8 1 0 -0.821928 1.276154 1.317054 9 1 0 1.310976 -2.125172 0.193421 10 6 0 0.977119 -1.207101 -0.257149 11 6 0 1.408150 -0.000012 0.279590 12 1 0 0.824883 -1.275170 -1.318420 13 6 0 0.976341 1.206571 -0.256256 14 1 0 1.800132 -0.000320 1.281494 15 1 0 1.305530 2.125295 0.196485 16 1 0 0.822372 1.275992 -1.317099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876082 4.0414232 2.4744039 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 231.8144211714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619285066 A.U. after 9 cycles Convg = 0.9672D-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 -0.000411022 -0.001201995 -0.000563105 2 6 0.000312274 -0.000160091 -0.000334137 3 6 -0.000501533 -0.000297859 0.000707790 4 1 0.000241108 0.000759967 -0.000173889 5 1 0.000145289 0.000170229 -0.000129694 6 1 -0.000001042 -0.000001835 0.000014761 7 1 -0.000030784 0.000412061 0.000170974 8 1 -0.000105004 -0.000104244 0.000114584 9 1 0.000016534 -0.000759808 -0.000289714 10 6 -0.000333810 0.000303132 0.000795510 11 6 0.000699896 0.001197217 0.000039464 12 1 0.000033621 -0.000170520 -0.000191343 13 6 0.000121067 0.000144450 -0.000439653 14 1 -0.000010876 0.000006561 0.000009037 15 1 -0.000130618 -0.000399006 0.000120629 16 1 -0.000045100 0.000101741 0.000148787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201995 RMS 0.000406164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261335 RMS 0.000091007 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 --- -0.02410 0.01107 0.01439 0.02482 0.02527 Eigenvalues --- 0.02583 0.03218 0.03447 0.03587 0.04051 Eigenvalues --- 0.04106 0.04638 0.04659 0.05571 0.05735 Eigenvalues --- 0.06066 0.06127 0.06254 0.06461 0.06507 Eigenvalues --- 0.07007 0.07205 0.07356 0.07830 0.08099 Eigenvalues --- 0.08767 0.08909 0.12810 0.26147 0.26261 Eigenvalues --- 0.27789 0.27911 0.28106 0.28178 0.28580 Eigenvalues --- 0.29121 0.33102 0.34258 0.34902 0.36028 Eigenvalues --- 0.36485 0.36491 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R10 R18 1 0.33780 -0.30049 0.24696 0.24672 -0.21302 R14 R11 R21 R17 R19 1 -0.21301 0.17780 0.17777 -0.15032 -0.15028 RFO step: Lambda0=5.356474752D-08 Lambda=-6.10376211D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231984 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00002 0.00000 0.00104 0.00104 2.62595 R2 2.62594 -0.00018 0.00000 0.00003 0.00003 2.62597 R3 2.03307 -0.00001 0.00000 -0.00004 -0.00004 2.03303 R4 5.05228 0.00013 0.00000 0.00297 0.00297 5.05525 R5 5.05006 0.00022 0.00000 0.00495 0.00496 5.05501 R6 2.03301 0.00010 0.00000 0.00032 0.00032 2.03333 R7 2.02996 -0.00001 0.00000 0.00008 0.00008 2.03003 R8 5.04996 0.00022 0.00000 0.00498 0.00499 5.05495 R9 3.81448 0.00009 0.00000 -0.00411 -0.00411 3.81037 R10 4.64922 -0.00005 0.00000 -0.00901 -0.00901 4.64021 R11 4.51739 0.00006 0.00000 -0.00151 -0.00151 4.51588 R12 2.03296 0.00015 0.00000 0.00034 0.00034 2.03330 R13 2.03012 0.00001 0.00000 -0.00014 -0.00014 2.02998 R14 4.66104 -0.00015 0.00000 -0.01688 -0.01688 4.64416 R15 3.81914 0.00007 0.00000 -0.00756 -0.00755 3.81159 R16 5.05223 0.00013 0.00000 0.00295 0.00295 5.05518 R17 4.52552 -0.00006 0.00000 -0.00962 -0.00962 4.51591 R18 4.66116 -0.00015 0.00000 -0.01696 -0.01696 4.64420 R19 4.52547 -0.00006 0.00000 -0.00965 -0.00965 4.51583 R20 4.64951 -0.00005 0.00000 -0.00922 -0.00922 4.64028 R21 4.51716 0.00006 0.00000 -0.00144 -0.00144 4.51572 R22 2.03295 0.00015 0.00000 0.00034 0.00035 2.03330 R23 2.62593 -0.00018 0.00000 0.00003 0.00003 2.62597 R24 2.03012 0.00001 0.00000 -0.00014 -0.00014 2.02998 R25 2.62490 0.00002 0.00000 0.00104 0.00104 2.62594 R26 2.03307 -0.00001 0.00000 -0.00004 -0.00004 2.03303 R27 2.03301 0.00010 0.00000 0.00032 0.00033 2.03333 R28 2.02995 -0.00001 0.00000 0.00008 0.00008 2.03003 A1 2.10499 -0.00017 0.00000 -0.00264 -0.00266 2.10232 A2 2.06323 0.00006 0.00000 -0.00026 -0.00026 2.06297 A3 1.68250 -0.00016 0.00000 -0.00400 -0.00400 1.67849 A4 2.06290 0.00007 0.00000 0.00015 0.00015 2.06305 A5 1.68317 -0.00015 0.00000 -0.00458 -0.00459 1.67858 A6 1.91021 0.00004 0.00000 0.00048 0.00048 1.91069 A7 1.91079 0.00003 0.00000 0.00018 0.00018 1.91096 A8 0.93689 -0.00012 0.00000 -0.00135 -0.00135 0.93553 A9 2.07639 -0.00003 0.00000 -0.00002 -0.00001 2.07638 A10 2.07335 0.00007 0.00000 0.00005 0.00003 2.07337 A11 1.45925 0.00013 0.00000 0.00384 0.00385 1.46310 A12 2.21857 0.00011 0.00000 0.00531 0.00531 2.22388 A13 1.57612 0.00006 0.00000 0.00449 0.00450 1.58061 A14 1.98693 -0.00002 0.00000 -0.00117 -0.00116 1.98577 A15 2.29471 -0.00014 0.00000 -0.00433 -0.00434 2.29037 A16 1.52546 -0.00013 0.00000 -0.00379 -0.00379 1.52167 A17 1.49928 -0.00011 0.00000 -0.00404 -0.00404 1.49524 A18 1.46311 0.00000 0.00000 0.00251 0.00251 1.46562 A19 1.43721 -0.00004 0.00000 -0.00024 -0.00024 1.43697 A20 2.14141 -0.00002 0.00000 0.00115 0.00115 2.14255 A21 0.85186 -0.00001 0.00000 0.00038 0.00038 0.85224 A22 0.86007 -0.00001 0.00000 -0.00026 -0.00026 0.85981 A23 0.76052 0.00001 0.00000 0.00074 0.00074 0.76126 A24 2.07517 -0.00002 0.00000 0.00097 0.00099 2.07616 A25 2.07211 0.00011 0.00000 0.00106 0.00105 2.07316 A26 2.21565 0.00017 0.00000 0.00724 0.00725 2.22290 A27 1.45826 0.00019 0.00000 0.00473 0.00474 1.46301 A28 1.57478 0.00008 0.00000 0.00491 0.00492 1.57969 A29 1.98628 0.00000 0.00000 -0.00046 -0.00048 1.98580 A30 1.53042 -0.00022 0.00000 -0.00731 -0.00731 1.52312 A31 2.29941 -0.00025 0.00000 -0.00725 -0.00725 2.29216 A32 1.50461 -0.00019 0.00000 -0.00720 -0.00721 1.49740 A33 1.44085 -0.00012 0.00000 -0.00353 -0.00353 1.43732 A34 1.46447 -0.00005 0.00000 0.00005 0.00004 1.46451 A35 2.14297 -0.00007 0.00000 -0.00083 -0.00083 2.14214 A36 0.85060 -0.00002 0.00000 0.00126 0.00126 0.85186 A37 0.75860 0.00005 0.00000 0.00227 0.00228 0.76088 A38 0.85913 -0.00002 0.00000 0.00059 0.00058 0.85972 A39 0.85059 -0.00002 0.00000 0.00127 0.00127 0.85185 A40 0.85913 -0.00002 0.00000 0.00059 0.00058 0.85972 A41 2.29933 -0.00025 0.00000 -0.00720 -0.00721 2.29212 A42 1.45825 0.00019 0.00000 0.00473 0.00473 1.46298 A43 1.46450 -0.00005 0.00000 0.00007 0.00006 1.46456 A44 0.75859 0.00005 0.00000 0.00229 0.00229 0.76088 A45 1.53037 -0.00022 0.00000 -0.00727 -0.00727 1.52310 A46 2.21561 0.00017 0.00000 0.00724 0.00725 2.22286 A47 1.44090 -0.00012 0.00000 -0.00352 -0.00352 1.43737 A48 1.50453 -0.00019 0.00000 -0.00716 -0.00716 1.49737 A49 1.57475 0.00008 0.00000 0.00490 0.00490 1.57965 A50 2.14301 -0.00007 0.00000 -0.00080 -0.00081 2.14220 A51 2.07519 -0.00002 0.00000 0.00095 0.00097 2.07616 A52 1.98630 0.00000 0.00000 -0.00048 -0.00050 1.98581 A53 2.07210 0.00011 0.00000 0.00106 0.00105 2.07316 A54 0.93691 -0.00012 0.00000 -0.00135 -0.00136 0.93555 A55 1.68319 -0.00015 0.00000 -0.00457 -0.00458 1.67861 A56 1.91063 0.00003 0.00000 0.00023 0.00023 1.91087 A57 1.68254 -0.00016 0.00000 -0.00401 -0.00402 1.67852 A58 1.91005 0.00004 0.00000 0.00054 0.00054 1.91059 A59 2.10497 -0.00017 0.00000 -0.00262 -0.00265 2.10232 A60 2.06289 0.00007 0.00000 0.00015 0.00015 2.06304 A61 2.06322 0.00006 0.00000 -0.00025 -0.00026 2.06296 A62 0.85183 0.00000 0.00000 0.00040 0.00040 0.85223 A63 0.86008 -0.00001 0.00000 -0.00026 -0.00026 0.85982 A64 1.45921 0.00013 0.00000 0.00386 0.00386 1.46307 A65 2.29452 -0.00014 0.00000 -0.00420 -0.00420 2.29031 A66 1.46325 0.00000 0.00000 0.00246 0.00246 1.46572 A67 0.76050 0.00001 0.00000 0.00077 0.00076 0.76127 A68 2.21847 0.00011 0.00000 0.00535 0.00536 2.22383 A69 1.52532 -0.00013 0.00000 -0.00369 -0.00368 1.52164 A70 1.43737 -0.00004 0.00000 -0.00030 -0.00031 1.43707 A71 1.57604 0.00006 0.00000 0.00452 0.00452 1.58057 A72 1.49908 -0.00011 0.00000 -0.00391 -0.00391 1.49517 A73 2.14157 -0.00002 0.00000 0.00110 0.00109 2.14267 A74 2.07640 -0.00003 0.00000 -0.00003 -0.00002 2.07638 A75 2.07335 0.00007 0.00000 0.00003 0.00002 2.07337 A76 1.98697 -0.00002 0.00000 -0.00120 -0.00120 1.98577 D1 3.11323 -0.00018 0.00000 -0.00921 -0.00920 3.10403 D2 -0.61738 -0.00014 0.00000 -0.01167 -0.01167 -0.62905 D3 0.76737 -0.00008 0.00000 -0.00654 -0.00653 0.76084 D4 1.18066 -0.00005 0.00000 -0.00805 -0.00805 1.17261 D5 1.62124 -0.00009 0.00000 -0.00708 -0.00707 1.61417 D6 0.31872 -0.00007 0.00000 -0.00043 -0.00043 0.31829 D7 2.87129 -0.00003 0.00000 -0.00289 -0.00290 2.86840 D8 -2.02714 0.00003 0.00000 0.00225 0.00225 -2.02490 D9 -1.61385 0.00007 0.00000 0.00073 0.00072 -1.61313 D10 -1.17327 0.00002 0.00000 0.00170 0.00170 -1.17157 D11 2.34553 -0.00011 0.00000 -0.00256 -0.00256 2.34297 D12 -1.38508 -0.00006 0.00000 -0.00502 -0.00503 -1.39011 D13 -0.00033 -0.00001 0.00000 0.00011 0.00011 -0.00021 D14 0.41296 0.00003 0.00000 -0.00140 -0.00141 0.41156 D15 0.85355 -0.00001 0.00000 -0.00043 -0.00043 0.85312 D16 -3.11745 0.00026 0.00000 0.01146 0.01144 -3.10600 D17 0.61899 0.00010 0.00000 0.00881 0.00880 0.62779 D18 -1.18109 0.00005 0.00000 0.00764 0.00763 -1.17345 D19 -0.76704 0.00007 0.00000 0.00624 0.00623 -0.76081 D20 -1.62007 0.00008 0.00000 0.00591 0.00589 -1.61417 D21 -0.32287 0.00014 0.00000 0.00260 0.00259 -0.32028 D22 -2.86962 -0.00002 0.00000 -0.00005 -0.00005 -2.86967 D23 1.61348 -0.00007 0.00000 -0.00122 -0.00122 1.61227 D24 2.02753 -0.00004 0.00000 -0.00262 -0.00262 2.02492 D25 1.17451 -0.00003 0.00000 -0.00295 -0.00296 1.17155 D26 -2.35069 0.00018 0.00000 0.00532 0.00531 -2.34538 D27 1.38575 0.00002 0.00000 0.00267 0.00267 1.38842 D28 -0.41433 -0.00003 0.00000 0.00150 0.00150 -0.41283 D29 -0.00029 -0.00001 0.00000 0.00010 0.00010 -0.00018 D30 -0.85331 0.00000 0.00000 -0.00023 -0.00024 -0.85355 D31 2.70020 0.00004 0.00000 0.00438 0.00439 2.70458 D32 1.67434 -0.00005 0.00000 0.00205 0.00205 1.67639 D33 2.15495 0.00006 0.00000 0.00256 0.00256 2.15751 D34 0.00063 0.00001 0.00000 -0.00022 -0.00022 0.00041 D35 -2.09196 -0.00008 0.00000 -0.00041 -0.00040 -2.09237 D36 -1.43685 0.00004 0.00000 0.00229 0.00230 -1.43455 D37 -2.46270 -0.00005 0.00000 -0.00004 -0.00004 -2.46274 D38 -1.98210 0.00006 0.00000 0.00048 0.00047 -1.98163 D39 2.14677 0.00001 0.00000 -0.00231 -0.00231 2.14446 D40 0.05418 -0.00008 0.00000 -0.00249 -0.00249 0.05169 D41 3.09519 0.00006 0.00000 0.00270 0.00271 3.09790 D42 2.06933 -0.00003 0.00000 0.00037 0.00037 2.06971 D43 2.54994 0.00008 0.00000 0.00088 0.00088 2.55082 D44 0.39562 0.00003 0.00000 -0.00190 -0.00190 0.39372 D45 -1.69697 -0.00006 0.00000 -0.00208 -0.00208 -1.69905 D46 -2.70134 0.00001 0.00000 -0.00392 -0.00392 -2.70526 D47 -1.67385 0.00004 0.00000 -0.00290 -0.00290 -1.67675 D48 0.00055 0.00001 0.00000 -0.00020 -0.00020 0.00035 D49 -2.15425 -0.00001 0.00000 -0.00207 -0.00207 -2.15632 D50 2.09447 0.00006 0.00000 -0.00137 -0.00137 2.09311 D51 1.43553 -0.00001 0.00000 -0.00189 -0.00189 1.43364 D52 2.46302 0.00002 0.00000 -0.00087 -0.00087 2.46215 D53 -2.14577 -0.00001 0.00000 0.00183 0.00184 -2.14393 D54 1.98261 -0.00003 0.00000 -0.00003 -0.00003 1.98258 D55 -0.05185 0.00004 0.00000 0.00067 0.00067 -0.05118 D56 -3.09763 0.00000 0.00000 -0.00170 -0.00171 -3.09933 D57 -2.07014 0.00002 0.00000 -0.00069 -0.00069 -2.07082 D58 -0.39574 0.00000 0.00000 0.00202 0.00202 -0.39372 D59 -2.55054 -0.00003 0.00000 0.00015 0.00015 -2.55040 D60 1.69818 0.00005 0.00000 0.00085 0.00085 1.69903 D61 -0.39569 0.00000 0.00000 0.00200 0.00200 -0.39369 D62 0.00063 0.00001 0.00000 -0.00022 -0.00022 0.00041 D63 -2.14563 -0.00001 0.00000 0.00179 0.00179 -2.14384 D64 -2.55061 -0.00003 0.00000 0.00020 0.00020 -2.55041 D65 -2.15429 -0.00001 0.00000 -0.00203 -0.00203 -2.15632 D66 1.98264 -0.00003 0.00000 -0.00002 -0.00002 1.98262 D67 1.69825 0.00004 0.00000 0.00084 0.00084 1.69909 D68 2.09457 0.00006 0.00000 -0.00138 -0.00138 2.09319 D69 -0.05169 0.00004 0.00000 0.00062 0.00063 -0.05107 D70 -3.09766 0.00000 0.00000 -0.00167 -0.00167 -3.09933 D71 -2.70134 0.00001 0.00000 -0.00389 -0.00390 -2.70524 D72 1.43559 -0.00001 0.00000 -0.00189 -0.00189 1.43370 D73 -2.07016 0.00003 0.00000 -0.00067 -0.00067 -2.07083 D74 -1.67384 0.00004 0.00000 -0.00289 -0.00290 -1.67674 D75 2.46309 0.00002 0.00000 -0.00089 -0.00089 2.46220 D76 0.39558 0.00003 0.00000 -0.00189 -0.00189 0.39369 D77 0.00055 0.00001 0.00000 -0.00020 -0.00020 0.00035 D78 2.14664 0.00001 0.00000 -0.00226 -0.00227 2.14437 D79 2.54992 0.00008 0.00000 0.00091 0.00091 2.55083 D80 2.15489 0.00006 0.00000 0.00260 0.00259 2.15748 D81 -1.98220 0.00006 0.00000 0.00053 0.00053 -1.98167 D82 -1.69702 -0.00006 0.00000 -0.00207 -0.00206 -1.69909 D83 -2.09205 -0.00008 0.00000 -0.00038 -0.00038 -2.09243 D84 0.05404 -0.00008 0.00000 -0.00245 -0.00244 0.05160 D85 3.09517 0.00006 0.00000 0.00271 0.00272 3.09789 D86 2.70014 0.00004 0.00000 0.00440 0.00440 2.70455 D87 -1.43695 0.00004 0.00000 0.00233 0.00234 -1.43461 D88 2.06930 -0.00003 0.00000 0.00040 0.00040 2.06970 D89 1.67428 -0.00005 0.00000 0.00209 0.00209 1.67636 D90 -2.46282 -0.00005 0.00000 0.00002 0.00002 -2.46280 D91 -0.00033 -0.00001 0.00000 0.00011 0.00011 -0.00021 D92 -0.76714 0.00007 0.00000 0.00627 0.00626 -0.76089 D93 2.02732 -0.00004 0.00000 -0.00253 -0.00253 2.02479 D94 -0.41438 -0.00003 0.00000 0.00151 0.00151 -0.41286 D95 -1.18120 0.00005 0.00000 0.00766 0.00766 -1.17354 D96 1.61327 -0.00007 0.00000 -0.00114 -0.00113 1.61213 D97 -0.85335 0.00000 0.00000 -0.00022 -0.00022 -0.85358 D98 -1.62017 0.00008 0.00000 0.00593 0.00592 -1.61426 D99 1.17429 -0.00003 0.00000 -0.00286 -0.00287 1.17142 D100 -2.35064 0.00018 0.00000 0.00529 0.00529 -2.34535 D101 -3.11745 0.00026 0.00000 0.01144 0.01143 -3.10603 D102 -0.32299 0.00014 0.00000 0.00265 0.00264 -0.32035 D103 1.38573 0.00002 0.00000 0.00270 0.00270 1.38843 D104 0.61891 0.00010 0.00000 0.00885 0.00884 0.62775 D105 -2.86981 -0.00002 0.00000 0.00005 0.00006 -2.86976 D106 -0.00029 -0.00001 0.00000 0.00010 0.00010 -0.00018 D107 0.41304 0.00003 0.00000 -0.00144 -0.00144 0.41160 D108 0.85360 -0.00001 0.00000 -0.00045 -0.00044 0.85316 D109 2.34532 -0.00010 0.00000 -0.00241 -0.00240 2.34292 D110 -1.38518 -0.00006 0.00000 -0.00498 -0.00499 -1.39017 D111 0.76746 -0.00008 0.00000 -0.00655 -0.00654 0.76092 D112 1.18079 -0.00005 0.00000 -0.00809 -0.00809 1.17270 D113 1.62135 -0.00009 0.00000 -0.00710 -0.00709 1.61426 D114 3.11307 -0.00018 0.00000 -0.00906 -0.00905 3.10402 D115 -0.61743 -0.00014 0.00000 -0.01164 -0.01163 -0.62907 D116 -2.02693 0.00003 0.00000 0.00217 0.00217 -2.02476 D117 -1.61361 0.00007 0.00000 0.00063 0.00062 -1.61299 D118 -1.17305 0.00002 0.00000 0.00162 0.00162 -1.17142 D119 0.31867 -0.00007 0.00000 -0.00034 -0.00034 0.31833 D120 2.87136 -0.00003 0.00000 -0.00292 -0.00292 2.86843 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.016784 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-3.061038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014325 0.027887 0.004251 2 6 0 0.031582 0.084561 1.392578 3 6 0 1.201140 0.071581 -0.717246 4 1 0 1.157953 0.059459 -1.792285 5 1 0 2.070244 -0.413542 -0.313193 6 1 0 -0.899155 0.282867 -0.503642 7 1 0 -0.902993 0.084203 1.925807 8 1 0 0.831534 -0.400744 1.920368 9 1 0 2.755479 1.964552 -0.918269 10 6 0 1.820969 1.962009 -0.384971 11 6 0 1.838529 2.018183 1.003383 12 1 0 1.020120 2.446446 -0.912138 13 6 0 0.651890 1.974099 1.725119 14 1 0 2.752098 1.763073 1.511051 15 1 0 0.695157 1.983963 2.800198 16 1 0 -0.217194 2.460235 1.322167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389591 0.000000 3 C 1.389604 2.412342 0.000000 4 H 2.129889 3.378268 1.075974 0.000000 5 H 2.126602 2.704423 1.074218 1.801033 0.000000 6 H 1.075832 2.121614 2.121676 2.437664 3.055910 7 H 2.130028 1.075993 3.378353 4.251155 3.755131 8 H 2.126748 1.074247 2.704941 3.755280 2.554086 9 H 3.480753 4.036582 2.457584 2.635407 2.547744 10 C 2.675124 3.144265 2.017006 2.457604 2.389673 11 C 2.878761 2.674962 2.675087 3.480739 2.774951 12 H 2.775036 3.444913 2.389715 2.547816 3.105001 13 C 2.674998 2.016362 3.144265 4.036593 3.444891 14 H 3.574453 3.198851 3.198737 4.044209 2.920692 15 H 3.479524 2.455494 4.035547 5.000880 4.163184 16 H 2.776116 2.389701 3.446236 4.165881 4.020618 6 7 8 9 10 6 H 0.000000 7 H 2.437561 0.000000 8 H 3.055884 1.801051 0.000000 9 H 4.044296 5.000889 4.165819 0.000000 10 C 3.198856 4.035570 3.446182 1.075974 0.000000 11 C 3.574543 3.479523 2.775988 2.129888 1.389602 12 H 2.920884 4.163231 4.020590 1.801036 1.074218 13 C 3.198966 2.455532 2.389618 3.378266 2.412339 14 H 4.425115 4.043552 2.922021 2.437663 2.121668 15 H 4.043627 2.632058 2.545492 4.251153 3.378349 16 H 2.922256 2.545629 3.105298 3.755268 2.704933 11 12 13 14 15 11 C 0.000000 12 H 2.126600 0.000000 13 C 1.389590 2.704410 0.000000 14 H 1.075833 3.055911 2.121611 0.000000 15 H 2.130027 3.755121 1.075994 2.437560 0.000000 16 H 2.126741 2.554066 1.074246 3.055881 1.801054 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 -1.412488 -0.000074 -0.276996 2 6 0 -0.975004 1.206157 0.256460 3 6 0 -0.975218 -1.206185 0.256942 4 1 0 -1.303099 -2.125598 -0.195711 5 1 0 -0.820907 -1.276575 1.317686 6 1 0 -1.805988 -0.000192 -1.278282 7 1 0 -1.301123 2.125556 -0.197536 8 1 0 -0.821735 1.277511 1.317321 9 1 0 1.303078 -2.125607 0.195710 10 6 0 0.975224 -1.206190 -0.256955 11 6 0 1.412460 -0.000084 0.277017 12 1 0 0.820963 -1.276569 -1.317707 13 6 0 0.975026 1.206149 -0.256475 14 1 0 1.805836 -0.000207 1.278352 15 1 0 1.301113 2.125546 0.197551 16 1 0 0.821856 1.277497 -1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920675 4.0396895 2.4738307 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 231.8264112142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619317511 A.U. after 10 cycles Convg = 0.9000D-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 0.000066935 0.000175782 -0.000025632 2 6 0.000022431 -0.000399572 -0.000075343 3 6 -0.000141784 -0.000557998 0.000156016 4 1 0.000071969 0.000260202 -0.000055181 5 1 0.000088288 -0.000006715 -0.000038638 6 1 -0.000006496 -0.000002388 -0.000014178 7 1 -0.000020244 0.000123288 0.000039693 8 1 0.000021393 0.000027629 0.000071810 9 1 0.000006886 -0.000261103 -0.000087918 10 6 -0.000054051 0.000558426 0.000197934 11 6 -0.000014456 -0.000174103 -0.000068210 12 1 -0.000014618 0.000005015 -0.000095654 13 6 0.000056557 0.000398794 -0.000060809 14 1 0.000016012 0.000005244 -0.000001553 15 1 -0.000023681 -0.000121618 0.000038610 16 1 -0.000075142 -0.000030882 0.000019053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558426 RMS 0.000166535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086646 RMS 0.000026754 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 --- -0.02380 0.01027 0.01436 0.01879 0.02484 Eigenvalues --- 0.02583 0.03210 0.03455 0.03580 0.04063 Eigenvalues --- 0.04139 0.04638 0.04665 0.05111 0.05748 Eigenvalues --- 0.06078 0.06140 0.06168 0.06458 0.06506 Eigenvalues --- 0.06997 0.07198 0.07299 0.07838 0.08084 Eigenvalues --- 0.08743 0.08932 0.12740 0.26145 0.26256 Eigenvalues --- 0.27790 0.27951 0.28038 0.28206 0.28587 Eigenvalues --- 0.29101 0.33114 0.34245 0.34888 0.36019 Eigenvalues --- 0.36485 0.36490 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R10 R14 1 -0.33694 0.30137 -0.24691 -0.24664 0.21152 R18 R11 R21 R17 R19 1 0.21151 -0.17689 -0.17686 0.14983 0.14978 RFO step: Lambda0=3.104001685D-08 Lambda=-4.40540492D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039741 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62595 0.00001 0.00000 -0.00018 -0.00018 2.62576 R2 2.62597 -0.00004 0.00000 -0.00018 -0.00018 2.62579 R3 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R4 5.05525 0.00001 0.00000 0.00272 0.00272 5.05797 R5 5.05501 0.00002 0.00000 0.00290 0.00290 5.05791 R6 2.03333 0.00003 0.00000 0.00001 0.00001 2.03335 R7 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R8 5.05495 0.00002 0.00000 0.00291 0.00291 5.05786 R9 3.81037 0.00005 0.00000 0.00423 0.00423 3.81461 R10 4.64021 0.00000 0.00000 0.00202 0.00202 4.64223 R11 4.51588 0.00004 0.00000 0.00273 0.00273 4.51861 R12 2.03330 0.00005 0.00000 0.00000 0.00000 2.03330 R13 2.02998 0.00002 0.00000 0.00000 0.00000 2.02998 R14 4.64416 -0.00003 0.00000 0.00074 0.00074 4.64490 R15 3.81159 0.00007 0.00000 0.00389 0.00389 3.81548 R16 5.05518 0.00001 0.00000 0.00273 0.00273 5.05791 R17 4.51591 0.00006 0.00000 0.00265 0.00265 4.51856 R18 4.64420 -0.00003 0.00000 0.00074 0.00074 4.64494 R19 4.51583 0.00006 0.00000 0.00266 0.00266 4.51849 R20 4.64028 0.00000 0.00000 0.00201 0.00201 4.64230 R21 4.51572 0.00004 0.00000 0.00276 0.00276 4.51848 R22 2.03330 0.00005 0.00000 0.00000 0.00000 2.03330 R23 2.62597 -0.00004 0.00000 -0.00018 -0.00018 2.62578 R24 2.02998 0.00002 0.00000 0.00000 0.00000 2.02998 R25 2.62594 0.00001 0.00000 -0.00018 -0.00018 2.62576 R26 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R27 2.03333 0.00003 0.00000 0.00001 0.00001 2.03335 R28 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 A1 2.10232 0.00001 0.00000 0.00033 0.00033 2.10265 A2 2.06297 0.00000 0.00000 -0.00007 -0.00007 2.06290 A3 1.67849 0.00001 0.00000 0.00016 0.00016 1.67865 A4 2.06305 0.00000 0.00000 -0.00011 -0.00011 2.06294 A5 1.67858 0.00001 0.00000 0.00009 0.00009 1.67867 A6 1.91069 -0.00001 0.00000 -0.00028 -0.00028 1.91041 A7 1.91096 -0.00001 0.00000 -0.00026 -0.00026 1.91070 A8 0.93553 -0.00001 0.00000 -0.00054 -0.00053 0.93500 A9 2.07638 0.00002 0.00000 0.00030 0.00030 2.07668 A10 2.07337 0.00002 0.00000 0.00056 0.00056 2.07394 A11 1.46310 -0.00001 0.00000 -0.00015 -0.00015 1.46294 A12 2.22388 0.00000 0.00000 -0.00043 -0.00044 2.22344 A13 1.58061 -0.00001 0.00000 0.00001 0.00001 1.58062 A14 1.98577 0.00000 0.00000 0.00028 0.00028 1.98604 A15 2.29037 -0.00004 0.00000 -0.00146 -0.00146 2.28891 A16 1.52167 -0.00004 0.00000 -0.00077 -0.00077 1.52090 A17 1.49524 -0.00004 0.00000 -0.00112 -0.00112 1.49411 A18 1.46562 0.00000 0.00000 -0.00018 -0.00018 1.46545 A19 1.43697 -0.00002 0.00000 -0.00074 -0.00074 1.43622 A20 2.14255 -0.00001 0.00000 -0.00092 -0.00092 2.14163 A21 0.85224 0.00001 0.00000 -0.00043 -0.00043 0.85181 A22 0.85981 0.00000 0.00000 -0.00043 -0.00043 0.85938 A23 0.76126 0.00000 0.00000 -0.00034 -0.00034 0.76093 A24 2.07616 0.00003 0.00000 0.00041 0.00041 2.07657 A25 2.07316 0.00003 0.00000 0.00062 0.00062 2.07378 A26 2.22290 0.00001 0.00000 -0.00019 -0.00019 2.22271 A27 1.46301 0.00000 0.00000 -0.00009 -0.00009 1.46292 A28 1.57969 0.00000 0.00000 0.00010 0.00010 1.57979 A29 1.98580 -0.00001 0.00000 0.00033 0.00033 1.98613 A30 1.52312 -0.00008 0.00000 -0.00137 -0.00137 1.52175 A31 2.29216 -0.00008 0.00000 -0.00203 -0.00203 2.29013 A32 1.49740 -0.00007 0.00000 -0.00173 -0.00172 1.49568 A33 1.43732 -0.00003 0.00000 -0.00079 -0.00079 1.43653 A34 1.46451 0.00000 0.00000 -0.00004 -0.00004 1.46448 A35 2.14214 -0.00001 0.00000 -0.00081 -0.00081 2.14133 A36 0.85186 0.00001 0.00000 -0.00029 -0.00029 0.85157 A37 0.76088 0.00001 0.00000 -0.00020 -0.00020 0.76068 A38 0.85972 0.00000 0.00000 -0.00039 -0.00039 0.85933 A39 0.85185 0.00001 0.00000 -0.00029 -0.00029 0.85156 A40 0.85972 0.00000 0.00000 -0.00039 -0.00039 0.85933 A41 2.29212 -0.00008 0.00000 -0.00203 -0.00203 2.29009 A42 1.46298 0.00000 0.00000 -0.00008 -0.00008 1.46290 A43 1.46456 0.00000 0.00000 -0.00004 -0.00004 1.46452 A44 0.76088 0.00001 0.00000 -0.00020 -0.00020 0.76068 A45 1.52310 -0.00008 0.00000 -0.00137 -0.00137 1.52173 A46 2.22286 0.00001 0.00000 -0.00018 -0.00018 2.22267 A47 1.43737 -0.00003 0.00000 -0.00080 -0.00080 1.43657 A48 1.49737 -0.00007 0.00000 -0.00172 -0.00172 1.49564 A49 1.57965 0.00000 0.00000 0.00011 0.00011 1.57976 A50 2.14220 -0.00001 0.00000 -0.00082 -0.00082 2.14138 A51 2.07616 0.00003 0.00000 0.00041 0.00041 2.07657 A52 1.98581 -0.00001 0.00000 0.00033 0.00033 1.98613 A53 2.07316 0.00003 0.00000 0.00063 0.00063 2.07378 A54 0.93555 -0.00001 0.00000 -0.00054 -0.00054 0.93501 A55 1.67861 0.00001 0.00000 0.00008 0.00008 1.67869 A56 1.91087 -0.00001 0.00000 -0.00025 -0.00025 1.91062 A57 1.67852 0.00001 0.00000 0.00015 0.00015 1.67867 A58 1.91059 -0.00001 0.00000 -0.00027 -0.00027 1.91032 A59 2.10232 0.00001 0.00000 0.00033 0.00033 2.10265 A60 2.06304 0.00000 0.00000 -0.00011 -0.00011 2.06293 A61 2.06296 0.00000 0.00000 -0.00007 -0.00007 2.06289 A62 0.85223 0.00001 0.00000 -0.00043 -0.00043 0.85180 A63 0.85982 0.00000 0.00000 -0.00043 -0.00043 0.85938 A64 1.46307 -0.00001 0.00000 -0.00015 -0.00015 1.46292 A65 2.29031 -0.00004 0.00000 -0.00145 -0.00145 2.28887 A66 1.46572 0.00000 0.00000 -0.00020 -0.00020 1.46552 A67 0.76127 0.00000 0.00000 -0.00034 -0.00034 0.76093 A68 2.22383 0.00000 0.00000 -0.00043 -0.00043 2.22341 A69 1.52164 -0.00004 0.00000 -0.00077 -0.00077 1.52087 A70 1.43707 -0.00002 0.00000 -0.00076 -0.00076 1.43630 A71 1.58057 -0.00001 0.00000 0.00002 0.00002 1.58058 A72 1.49517 -0.00004 0.00000 -0.00111 -0.00111 1.49406 A73 2.14267 -0.00001 0.00000 -0.00094 -0.00094 2.14173 A74 2.07638 0.00002 0.00000 0.00031 0.00030 2.07668 A75 2.07337 0.00002 0.00000 0.00056 0.00056 2.07393 A76 1.98577 0.00000 0.00000 0.00027 0.00027 1.98604 D1 3.10403 -0.00002 0.00000 -0.00104 -0.00104 3.10299 D2 -0.62905 0.00004 0.00000 0.00112 0.00112 -0.62793 D3 0.76084 0.00003 0.00000 0.00071 0.00071 0.76155 D4 1.17261 0.00003 0.00000 0.00022 0.00022 1.17283 D5 1.61417 0.00003 0.00000 0.00025 0.00025 1.61442 D6 0.31829 -0.00004 0.00000 -0.00147 -0.00147 0.31682 D7 2.86840 0.00002 0.00000 0.00069 0.00069 2.86909 D8 -2.02490 0.00001 0.00000 0.00028 0.00028 -2.02462 D9 -1.61313 0.00001 0.00000 -0.00021 -0.00021 -1.61334 D10 -1.17157 0.00001 0.00000 -0.00018 -0.00018 -1.17174 D11 2.34297 -0.00005 0.00000 -0.00173 -0.00173 2.34124 D12 -1.39011 0.00001 0.00000 0.00042 0.00042 -1.38968 D13 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D14 0.41156 0.00000 0.00000 -0.00047 -0.00047 0.41108 D15 0.85312 0.00000 0.00000 -0.00045 -0.00045 0.85267 D16 -3.10600 0.00006 0.00000 0.00162 0.00162 -3.10439 D17 0.62779 -0.00003 0.00000 -0.00096 -0.00096 0.62683 D18 -1.17345 -0.00003 0.00000 -0.00023 -0.00023 -1.17369 D19 -0.76081 -0.00003 0.00000 -0.00073 -0.00073 -0.76154 D20 -1.61417 -0.00002 0.00000 -0.00032 -0.00032 -1.61449 D21 -0.32028 0.00008 0.00000 0.00205 0.00205 -0.31823 D22 -2.86967 -0.00001 0.00000 -0.00052 -0.00052 -2.87019 D23 1.61227 -0.00001 0.00000 0.00020 0.00020 1.61247 D24 2.02492 -0.00001 0.00000 -0.00030 -0.00030 2.02462 D25 1.17155 -0.00001 0.00000 0.00012 0.00012 1.17167 D26 -2.34538 0.00009 0.00000 0.00235 0.00235 -2.34303 D27 1.38842 -0.00001 0.00000 -0.00023 -0.00023 1.38819 D28 -0.41283 0.00000 0.00000 0.00050 0.00050 -0.41232 D29 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D30 -0.85355 0.00000 0.00000 0.00042 0.00042 -0.85313 D31 2.70458 0.00001 0.00000 0.00033 0.00033 2.70491 D32 1.67639 0.00000 0.00000 0.00027 0.00027 1.67666 D33 2.15751 0.00000 0.00000 -0.00044 -0.00044 2.15706 D34 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00039 D35 -2.09237 -0.00003 0.00000 -0.00068 -0.00068 -2.09305 D36 -1.43455 0.00001 0.00000 0.00022 0.00022 -1.43433 D37 -2.46274 0.00000 0.00000 0.00017 0.00017 -2.46258 D38 -1.98163 0.00000 0.00000 -0.00055 -0.00055 -1.98218 D39 2.14446 0.00000 0.00000 -0.00013 -0.00013 2.14433 D40 0.05169 -0.00003 0.00000 -0.00079 -0.00079 0.05090 D41 3.09790 0.00002 0.00000 0.00048 0.00048 3.09838 D42 2.06971 0.00001 0.00000 0.00042 0.00042 2.07013 D43 2.55082 0.00001 0.00000 -0.00030 -0.00030 2.55053 D44 0.39372 0.00001 0.00000 0.00013 0.00013 0.39385 D45 -1.69905 -0.00002 0.00000 -0.00054 -0.00054 -1.69958 D46 -2.70526 0.00000 0.00000 -0.00020 -0.00020 -2.70546 D47 -1.67675 0.00000 0.00000 -0.00025 -0.00025 -1.67700 D48 0.00035 0.00001 0.00000 -0.00001 -0.00001 0.00034 D49 -2.15632 0.00001 0.00000 0.00036 0.00036 -2.15596 D50 2.09311 0.00003 0.00000 0.00063 0.00063 2.09374 D51 1.43364 0.00000 0.00000 -0.00002 -0.00002 1.43362 D52 2.46215 0.00000 0.00000 -0.00007 -0.00007 2.46208 D53 -2.14393 0.00000 0.00000 0.00017 0.00017 -2.14376 D54 1.98258 0.00001 0.00000 0.00054 0.00054 1.98312 D55 -0.05118 0.00003 0.00000 0.00081 0.00081 -0.05037 D56 -3.09933 -0.00001 0.00000 -0.00032 -0.00032 -3.09966 D57 -2.07082 -0.00001 0.00000 -0.00037 -0.00037 -2.07120 D58 -0.39372 0.00000 0.00000 -0.00013 -0.00013 -0.39385 D59 -2.55040 0.00000 0.00000 0.00024 0.00024 -2.55016 D60 1.69903 0.00002 0.00000 0.00051 0.00051 1.69954 D61 -0.39369 0.00000 0.00000 -0.00014 -0.00014 -0.39383 D62 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00039 D63 -2.14384 0.00000 0.00000 0.00016 0.00016 -2.14369 D64 -2.55041 0.00000 0.00000 0.00024 0.00024 -2.55017 D65 -2.15632 0.00001 0.00000 0.00036 0.00036 -2.15595 D66 1.98262 0.00001 0.00000 0.00054 0.00054 1.98315 D67 1.69909 0.00002 0.00000 0.00050 0.00050 1.69959 D68 2.09319 0.00003 0.00000 0.00062 0.00062 2.09380 D69 -0.05107 0.00003 0.00000 0.00079 0.00079 -0.05028 D70 -3.09933 -0.00001 0.00000 -0.00032 -0.00032 -3.09966 D71 -2.70524 0.00000 0.00000 -0.00020 -0.00020 -2.70544 D72 1.43370 0.00000 0.00000 -0.00003 -0.00003 1.43367 D73 -2.07083 -0.00001 0.00000 -0.00037 -0.00037 -2.07120 D74 -1.67674 0.00000 0.00000 -0.00025 -0.00025 -1.67699 D75 2.46220 0.00000 0.00000 -0.00008 -0.00008 2.46212 D76 0.39369 0.00001 0.00000 0.00014 0.00014 0.39383 D77 0.00035 0.00001 0.00000 -0.00001 -0.00001 0.00034 D78 2.14437 0.00000 0.00000 -0.00011 -0.00011 2.14426 D79 2.55083 0.00001 0.00000 -0.00029 -0.00029 2.55053 D80 2.15748 0.00000 0.00000 -0.00043 -0.00043 2.15705 D81 -1.98167 0.00000 0.00000 -0.00054 -0.00054 -1.98221 D82 -1.69909 -0.00002 0.00000 -0.00053 -0.00053 -1.69961 D83 -2.09243 -0.00003 0.00000 -0.00067 -0.00067 -2.09310 D84 0.05160 -0.00003 0.00000 -0.00077 -0.00077 0.05083 D85 3.09789 0.00002 0.00000 0.00048 0.00048 3.09837 D86 2.70455 0.00001 0.00000 0.00034 0.00034 2.70489 D87 -1.43461 0.00001 0.00000 0.00024 0.00024 -1.43437 D88 2.06970 0.00001 0.00000 0.00042 0.00042 2.07013 D89 1.67636 0.00000 0.00000 0.00028 0.00028 1.67664 D90 -2.46280 0.00000 0.00000 0.00018 0.00018 -2.46262 D91 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D92 -0.76089 -0.00003 0.00000 -0.00072 -0.00072 -0.76160 D93 2.02479 -0.00001 0.00000 -0.00027 -0.00027 2.02451 D94 -0.41286 0.00000 0.00000 0.00051 0.00051 -0.41235 D95 -1.17354 -0.00002 0.00000 -0.00022 -0.00022 -1.17376 D96 1.61213 -0.00001 0.00000 0.00022 0.00022 1.61236 D97 -0.85358 0.00000 0.00000 0.00043 0.00043 -0.85315 D98 -1.61426 -0.00002 0.00000 -0.00030 -0.00030 -1.61456 D99 1.17142 -0.00001 0.00000 0.00014 0.00014 1.17156 D100 -2.34535 0.00009 0.00000 0.00235 0.00235 -2.34300 D101 -3.10603 0.00006 0.00000 0.00163 0.00163 -3.10440 D102 -0.32035 0.00008 0.00000 0.00207 0.00207 -0.31828 D103 1.38843 -0.00001 0.00000 -0.00022 -0.00022 1.38821 D104 0.62775 -0.00003 0.00000 -0.00095 -0.00095 0.62681 D105 -2.86976 -0.00001 0.00000 -0.00051 -0.00051 -2.87026 D106 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D107 0.41160 0.00000 0.00000 -0.00048 -0.00048 0.41111 D108 0.85316 0.00000 0.00000 -0.00045 -0.00045 0.85271 D109 2.34292 -0.00005 0.00000 -0.00172 -0.00172 2.34119 D110 -1.39017 0.00001 0.00000 0.00043 0.00044 -1.38973 D111 0.76092 0.00002 0.00000 0.00069 0.00069 0.76161 D112 1.17270 0.00003 0.00000 0.00020 0.00020 1.17290 D113 1.61426 0.00003 0.00000 0.00023 0.00023 1.61450 D114 3.10402 -0.00002 0.00000 -0.00104 -0.00104 3.10298 D115 -0.62907 0.00004 0.00000 0.00112 0.00112 -0.62794 D116 -2.02476 0.00001 0.00000 0.00026 0.00026 -2.02451 D117 -1.61299 0.00001 0.00000 -0.00023 -0.00023 -1.61322 D118 -1.17142 0.00001 0.00000 -0.00020 -0.00020 -1.17162 D119 0.31833 -0.00004 0.00000 -0.00147 -0.00147 0.31686 D120 2.86843 0.00002 0.00000 0.00069 0.00069 2.86912 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002018 0.001800 NO RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-2.187820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014228 0.027186 0.004220 2 6 0 0.031247 0.083493 1.392468 3 6 0 1.200873 0.070594 -0.717390 4 1 0 1.157904 0.060281 -1.792457 5 1 0 2.070436 -0.414001 -0.313688 6 1 0 -0.899231 0.282261 -0.503698 7 1 0 -0.903293 0.084333 1.925771 8 1 0 0.831253 -0.401177 1.920762 9 1 0 2.755648 1.963724 -0.918310 10 6 0 1.821238 1.962993 -0.384831 11 6 0 1.838610 2.018892 1.003441 12 1 0 1.020441 2.446893 -0.912574 13 6 0 0.652167 1.975163 1.725336 14 1 0 2.752194 1.763706 1.511081 15 1 0 0.695348 1.983837 2.800436 16 1 0 -0.217385 2.460652 1.322611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389494 0.000000 3 C 1.389507 2.412403 0.000000 4 H 2.130056 3.378408 1.075975 0.000000 5 H 2.126900 2.704951 1.074220 1.801226 0.000000 6 H 1.075850 2.121496 2.121534 2.437618 3.056111 7 H 2.130134 1.076001 3.378462 4.251392 3.755873 8 H 2.127007 1.074248 2.705371 3.756014 2.555095 9 H 3.480894 4.036994 2.457973 2.634389 2.547284 10 C 2.676563 3.145691 2.019064 2.457994 2.391080 11 C 2.879879 2.676503 2.676533 3.480885 2.776246 12 H 2.776321 3.446358 2.391118 2.547352 3.105780 13 C 2.676532 2.018603 3.145691 4.037005 3.446334 14 H 3.575274 3.200114 3.199891 4.044351 2.921812 15 H 3.480120 2.456565 4.036230 5.000869 4.163925 16 H 2.777330 2.391147 3.447526 4.166155 4.021845 6 7 8 9 10 6 H 0.000000 7 H 2.437522 0.000000 8 H 3.056087 1.801220 0.000000 9 H 4.044423 5.000876 4.166099 0.000000 10 C 3.199990 4.036250 3.447481 1.075975 0.000000 11 C 3.575350 3.480121 2.777225 2.130054 1.389505 12 H 2.921977 4.163970 4.021827 1.801229 1.074220 13 C 3.200210 2.456597 2.391078 3.378406 2.412401 14 H 4.425711 4.044112 2.923109 2.437614 2.121527 15 H 4.044174 2.632263 2.545700 4.251390 3.378459 16 H 2.923304 2.545813 3.106041 3.756007 2.705366 11 12 13 14 15 11 C 0.000000 12 H 2.126899 0.000000 13 C 1.389493 2.704944 0.000000 14 H 1.075850 3.056111 2.121493 0.000000 15 H 2.130133 3.755869 1.076002 2.437521 0.000000 16 H 2.127002 2.555085 1.074247 3.056085 1.801222 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 -1.413021 -0.000079 -0.277170 2 6 0 -0.976170 1.206198 0.256450 3 6 0 -0.976286 -1.206205 0.256919 4 1 0 -1.302424 -2.125740 -0.196745 5 1 0 -0.821781 -1.277123 1.317602 6 1 0 -1.806087 -0.000229 -1.278645 7 1 0 -1.301116 2.125651 -0.198298 8 1 0 -0.822589 1.277972 1.317237 9 1 0 1.302412 -2.125741 0.196750 10 6 0 0.976297 -1.206205 -0.256930 11 6 0 1.412999 -0.000081 0.277186 12 1 0 0.821837 -1.277118 -1.317619 13 6 0 0.976183 1.206196 -0.256461 14 1 0 1.805961 -0.000234 1.278703 15 1 0 1.301097 2.125648 0.198312 16 1 0 0.822683 1.277967 -1.317260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914420 4.0349169 2.4719597 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 231.7720124257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320708 A.U. after 8 cycles Convg = 0.5340D-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 0.000114689 0.000235819 0.000003448 2 6 0.000037899 -0.000220416 -0.000037477 3 6 -0.000093095 -0.000328177 0.000136286 4 1 0.000042770 0.000158442 -0.000033937 5 1 0.000059619 0.000002994 -0.000020459 6 1 0.000003455 0.000004736 -0.000005147 7 1 -0.000007594 0.000067112 0.000016064 8 1 0.000021899 0.000035509 0.000040689 9 1 0.000004910 -0.000158635 -0.000052859 10 6 -0.000064086 0.000328510 0.000148315 11 6 -0.000064542 -0.000234959 -0.000092998 12 1 -0.000014946 -0.000004449 -0.000061632 13 6 0.000014515 0.000220109 -0.000052502 14 1 0.000002912 -0.000002331 -0.000005118 15 1 -0.000009890 -0.000065889 0.000014981 16 1 -0.000048514 -0.000038376 0.000002347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328510 RMS 0.000110821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053879 RMS 0.000017800 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 --- -0.02353 0.00835 0.01437 0.01589 0.02486 Eigenvalues --- 0.02585 0.03212 0.03456 0.03579 0.04069 Eigenvalues --- 0.04144 0.04641 0.04661 0.04680 0.05740 Eigenvalues --- 0.06075 0.06111 0.06137 0.06454 0.06503 Eigenvalues --- 0.06993 0.07198 0.07279 0.07834 0.08085 Eigenvalues --- 0.08744 0.08929 0.12654 0.26155 0.26267 Eigenvalues --- 0.27794 0.27967 0.27995 0.28220 0.28598 Eigenvalues --- 0.29109 0.33119 0.34243 0.34892 0.36029 Eigenvalues --- 0.36485 0.36490 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R10 R14 1 -0.32183 0.31683 -0.23789 -0.23758 0.21926 R18 R11 R21 R17 R19 1 0.21925 -0.16661 -0.16657 0.15917 0.15911 RFO step: Lambda0=3.061553551D-08 Lambda=-2.51428228D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033761 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62576 -0.00001 0.00000 -0.00037 -0.00037 2.62539 R2 2.62579 -0.00005 0.00000 -0.00036 -0.00036 2.62543 R3 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R4 5.05797 -0.00003 0.00000 0.00153 0.00153 5.05950 R5 5.05791 -0.00002 0.00000 0.00182 0.00182 5.05973 R6 2.03335 0.00002 0.00000 0.00001 0.00001 2.03336 R7 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03002 R8 5.05786 -0.00002 0.00000 0.00183 0.00184 5.05969 R9 3.81461 0.00002 0.00000 0.00402 0.00402 3.81862 R10 4.64223 -0.00001 0.00000 0.00195 0.00195 4.64418 R11 4.51861 0.00001 0.00000 0.00249 0.00249 4.52111 R12 2.03330 0.00003 0.00000 0.00003 0.00004 2.03333 R13 2.02998 0.00001 0.00000 0.00001 0.00001 2.02999 R14 4.64490 -0.00002 0.00000 0.00042 0.00042 4.64532 R15 3.81548 0.00003 0.00000 0.00341 0.00341 3.81889 R16 5.05791 -0.00003 0.00000 0.00155 0.00155 5.05947 R17 4.51856 0.00003 0.00000 0.00262 0.00262 4.52118 R18 4.64494 -0.00002 0.00000 0.00042 0.00042 4.64536 R19 4.51849 0.00003 0.00000 0.00263 0.00263 4.52112 R20 4.64230 -0.00001 0.00000 0.00194 0.00194 4.64423 R21 4.51848 0.00001 0.00000 0.00253 0.00253 4.52102 R22 2.03330 0.00003 0.00000 0.00003 0.00004 2.03333 R23 2.62578 -0.00005 0.00000 -0.00035 -0.00035 2.62543 R24 2.02998 0.00001 0.00000 0.00001 0.00001 2.02999 R25 2.62576 -0.00001 0.00000 -0.00037 -0.00037 2.62539 R26 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R27 2.03335 0.00002 0.00000 0.00001 0.00001 2.03336 R28 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.10265 0.00001 0.00000 0.00042 0.00042 2.10307 A2 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 A3 1.67865 0.00001 0.00000 0.00051 0.00051 1.67916 A4 2.06294 0.00000 0.00000 -0.00008 -0.00008 2.06286 A5 1.67867 0.00002 0.00000 0.00039 0.00039 1.67906 A6 1.91041 -0.00001 0.00000 -0.00039 -0.00039 1.91002 A7 1.91070 -0.00001 0.00000 -0.00035 -0.00035 1.91035 A8 0.93500 0.00000 0.00000 -0.00035 -0.00035 0.93465 A9 2.07668 0.00001 0.00000 0.00023 0.00023 2.07691 A10 2.07394 0.00001 0.00000 0.00072 0.00072 2.07466 A11 1.46294 -0.00002 0.00000 -0.00050 -0.00050 1.46244 A12 2.22344 -0.00001 0.00000 -0.00083 -0.00083 2.22261 A13 1.58062 -0.00001 0.00000 -0.00042 -0.00042 1.58020 A14 1.98604 0.00000 0.00000 0.00039 0.00039 1.98643 A15 2.28891 -0.00002 0.00000 -0.00125 -0.00125 2.28767 A16 1.52090 -0.00002 0.00000 -0.00064 -0.00064 1.52026 A17 1.49411 -0.00002 0.00000 -0.00108 -0.00108 1.49304 A18 1.46545 0.00000 0.00000 -0.00032 -0.00032 1.46513 A19 1.43622 -0.00001 0.00000 -0.00077 -0.00077 1.43545 A20 2.14163 0.00000 0.00000 -0.00090 -0.00090 2.14073 A21 0.85181 0.00001 0.00000 -0.00037 -0.00037 0.85144 A22 0.85938 0.00000 0.00000 -0.00028 -0.00028 0.85910 A23 0.76093 0.00000 0.00000 -0.00028 -0.00028 0.76064 A24 2.07657 0.00002 0.00000 0.00028 0.00028 2.07685 A25 2.07378 0.00002 0.00000 0.00076 0.00076 2.07454 A26 2.22271 0.00000 0.00000 -0.00050 -0.00050 2.22221 A27 1.46292 -0.00001 0.00000 -0.00040 -0.00040 1.46251 A28 1.57979 -0.00001 0.00000 -0.00024 -0.00024 1.57956 A29 1.98613 -0.00001 0.00000 0.00036 0.00036 1.98649 A30 1.52175 -0.00005 0.00000 -0.00123 -0.00123 1.52052 A31 2.29013 -0.00005 0.00000 -0.00183 -0.00183 2.28830 A32 1.49568 -0.00004 0.00000 -0.00173 -0.00173 1.49395 A33 1.43653 -0.00002 0.00000 -0.00066 -0.00066 1.43587 A34 1.46448 0.00001 0.00000 0.00008 0.00008 1.46455 A35 2.14133 -0.00001 0.00000 -0.00059 -0.00059 2.14073 A36 0.85157 0.00001 0.00000 -0.00020 -0.00020 0.85137 A37 0.76068 0.00001 0.00000 -0.00014 -0.00014 0.76054 A38 0.85933 0.00000 0.00000 -0.00024 -0.00024 0.85909 A39 0.85156 0.00001 0.00000 -0.00020 -0.00020 0.85136 A40 0.85933 0.00000 0.00000 -0.00024 -0.00024 0.85909 A41 2.29009 -0.00005 0.00000 -0.00183 -0.00183 2.28827 A42 1.46290 -0.00001 0.00000 -0.00040 -0.00040 1.46250 A43 1.46452 0.00001 0.00000 0.00007 0.00007 1.46459 A44 0.76068 0.00001 0.00000 -0.00015 -0.00015 0.76054 A45 1.52173 -0.00005 0.00000 -0.00123 -0.00123 1.52050 A46 2.22267 0.00000 0.00000 -0.00049 -0.00049 2.22218 A47 1.43657 -0.00002 0.00000 -0.00067 -0.00067 1.43591 A48 1.49564 -0.00004 0.00000 -0.00173 -0.00173 1.49391 A49 1.57976 -0.00001 0.00000 -0.00023 -0.00023 1.57953 A50 2.14138 -0.00001 0.00000 -0.00060 -0.00060 2.14078 A51 2.07657 0.00002 0.00000 0.00028 0.00028 2.07685 A52 1.98613 -0.00001 0.00000 0.00036 0.00036 1.98650 A53 2.07378 0.00002 0.00000 0.00076 0.00076 2.07454 A54 0.93501 0.00000 0.00000 -0.00036 -0.00036 0.93465 A55 1.67869 0.00002 0.00000 0.00039 0.00039 1.67908 A56 1.91062 -0.00001 0.00000 -0.00033 -0.00033 1.91029 A57 1.67867 0.00001 0.00000 0.00051 0.00051 1.67918 A58 1.91032 -0.00001 0.00000 -0.00037 -0.00037 1.90996 A59 2.10265 0.00001 0.00000 0.00042 0.00042 2.10307 A60 2.06293 0.00000 0.00000 -0.00008 -0.00008 2.06285 A61 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 A62 0.85180 0.00001 0.00000 -0.00036 -0.00036 0.85143 A63 0.85938 0.00000 0.00000 -0.00028 -0.00029 0.85910 A64 1.46292 -0.00002 0.00000 -0.00050 -0.00050 1.46243 A65 2.28887 -0.00002 0.00000 -0.00124 -0.00124 2.28763 A66 1.46552 0.00000 0.00000 -0.00034 -0.00034 1.46518 A67 0.76093 0.00000 0.00000 -0.00029 -0.00029 0.76064 A68 2.22341 -0.00001 0.00000 -0.00082 -0.00082 2.22258 A69 1.52087 -0.00002 0.00000 -0.00063 -0.00063 1.52023 A70 1.43630 -0.00001 0.00000 -0.00080 -0.00080 1.43551 A71 1.58058 -0.00001 0.00000 -0.00041 -0.00041 1.58017 A72 1.49406 -0.00002 0.00000 -0.00107 -0.00107 1.49299 A73 2.14173 -0.00001 0.00000 -0.00093 -0.00093 2.14079 A74 2.07668 0.00001 0.00000 0.00023 0.00023 2.07691 A75 2.07393 0.00001 0.00000 0.00073 0.00073 2.07465 A76 1.98604 0.00000 0.00000 0.00039 0.00039 1.98643 D1 3.10299 0.00000 0.00000 -0.00056 -0.00056 3.10243 D2 -0.62793 0.00004 0.00000 0.00200 0.00201 -0.62592 D3 0.76155 0.00002 0.00000 0.00119 0.00120 0.76274 D4 1.17283 0.00002 0.00000 0.00092 0.00092 1.17375 D5 1.61442 0.00003 0.00000 0.00092 0.00092 1.61534 D6 0.31682 -0.00002 0.00000 -0.00160 -0.00160 0.31522 D7 2.86909 0.00002 0.00000 0.00096 0.00096 2.87005 D8 -2.02462 0.00000 0.00000 0.00015 0.00015 -2.02447 D9 -1.61334 0.00000 0.00000 -0.00012 -0.00012 -1.61346 D10 -1.17174 0.00001 0.00000 -0.00012 -0.00012 -1.17187 D11 2.34124 -0.00003 0.00000 -0.00173 -0.00173 2.33951 D12 -1.38968 0.00001 0.00000 0.00084 0.00084 -1.38885 D13 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00018 D14 0.41108 0.00000 0.00000 -0.00025 -0.00025 0.41083 D15 0.85267 0.00000 0.00000 -0.00025 -0.00025 0.85242 D16 -3.10439 0.00003 0.00000 0.00113 0.00113 -3.10326 D17 0.62683 -0.00003 0.00000 -0.00154 -0.00155 0.62529 D18 -1.17369 -0.00002 0.00000 -0.00090 -0.00090 -1.17459 D19 -0.76154 -0.00003 0.00000 -0.00124 -0.00124 -0.76278 D20 -1.61449 -0.00002 0.00000 -0.00099 -0.00099 -1.61548 D21 -0.31823 0.00005 0.00000 0.00219 0.00219 -0.31604 D22 -2.87019 -0.00001 0.00000 -0.00049 -0.00049 -2.87068 D23 1.61247 0.00000 0.00000 0.00015 0.00015 1.61263 D24 2.02462 -0.00001 0.00000 -0.00018 -0.00018 2.02444 D25 1.17167 0.00000 0.00000 0.00007 0.00007 1.17174 D26 -2.34303 0.00005 0.00000 0.00239 0.00239 -2.34064 D27 1.38819 0.00000 0.00000 -0.00029 -0.00029 1.38790 D28 -0.41232 0.00000 0.00000 0.00035 0.00035 -0.41197 D29 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00016 D30 -0.85313 0.00000 0.00000 0.00026 0.00026 -0.85286 D31 2.70491 0.00001 0.00000 0.00005 0.00005 2.70497 D32 1.67666 0.00000 0.00000 0.00004 0.00004 1.67671 D33 2.15706 0.00000 0.00000 -0.00087 -0.00087 2.15619 D34 0.00039 0.00000 0.00000 -0.00005 -0.00005 0.00034 D35 -2.09305 -0.00002 0.00000 -0.00089 -0.00089 -2.09394 D36 -1.43433 0.00001 0.00000 0.00017 0.00017 -1.43416 D37 -2.46258 0.00000 0.00000 0.00016 0.00016 -2.46242 D38 -1.98218 0.00000 0.00000 -0.00076 -0.00075 -1.98293 D39 2.14433 0.00000 0.00000 0.00007 0.00007 2.14440 D40 0.05090 -0.00002 0.00000 -0.00077 -0.00077 0.05012 D41 3.09838 0.00001 0.00000 0.00043 0.00043 3.09881 D42 2.07013 0.00001 0.00000 0.00042 0.00042 2.07055 D43 2.55053 0.00001 0.00000 -0.00049 -0.00049 2.55003 D44 0.39385 0.00001 0.00000 0.00033 0.00033 0.39418 D45 -1.69958 -0.00001 0.00000 -0.00051 -0.00051 -1.70010 D46 -2.70546 0.00000 0.00000 0.00011 0.00011 -2.70535 D47 -1.67700 0.00000 0.00000 0.00002 0.00002 -1.67698 D48 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D49 -2.15596 0.00001 0.00000 0.00069 0.00069 -2.15527 D50 2.09374 0.00002 0.00000 0.00087 0.00087 2.09460 D51 1.43362 0.00000 0.00000 0.00013 0.00013 1.43375 D52 2.46208 0.00000 0.00000 0.00005 0.00005 2.46213 D53 -2.14376 0.00000 0.00000 -0.00001 -0.00001 -2.14377 D54 1.98312 0.00001 0.00000 0.00071 0.00071 1.98383 D55 -0.05037 0.00002 0.00000 0.00089 0.00089 -0.04948 D56 -3.09966 0.00000 0.00000 -0.00019 -0.00019 -3.09985 D57 -2.07120 0.00000 0.00000 -0.00028 -0.00028 -2.07148 D58 -0.39385 0.00000 0.00000 -0.00033 -0.00033 -0.39419 D59 -2.55016 0.00000 0.00000 0.00039 0.00039 -2.54977 D60 1.69954 0.00001 0.00000 0.00056 0.00056 1.70010 D61 -0.39383 0.00000 0.00000 -0.00034 -0.00034 -0.39417 D62 0.00039 0.00000 0.00000 -0.00005 -0.00005 0.00034 D63 -2.14369 0.00000 0.00000 -0.00003 -0.00003 -2.14372 D64 -2.55017 0.00000 0.00000 0.00039 0.00039 -2.54979 D65 -2.15595 0.00001 0.00000 0.00068 0.00068 -2.15527 D66 1.98315 0.00001 0.00000 0.00070 0.00070 1.98385 D67 1.69959 0.00001 0.00000 0.00054 0.00054 1.70013 D68 2.09380 0.00002 0.00000 0.00084 0.00084 2.09464 D69 -0.05028 0.00002 0.00000 0.00086 0.00086 -0.04942 D70 -3.09966 0.00000 0.00000 -0.00020 -0.00020 -3.09985 D71 -2.70544 0.00000 0.00000 0.00010 0.00010 -2.70534 D72 1.43367 0.00000 0.00000 0.00012 0.00012 1.43379 D73 -2.07120 0.00000 0.00000 -0.00028 -0.00028 -2.07148 D74 -1.67699 0.00000 0.00000 0.00002 0.00002 -1.67697 D75 2.46212 0.00000 0.00000 0.00003 0.00003 2.46215 D76 0.39383 0.00001 0.00000 0.00034 0.00034 0.39416 D77 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D78 2.14426 0.00000 0.00000 0.00009 0.00009 2.14435 D79 2.55053 0.00001 0.00000 -0.00049 -0.00049 2.55004 D80 2.15705 0.00000 0.00000 -0.00086 -0.00086 2.15619 D81 -1.98221 0.00000 0.00000 -0.00074 -0.00074 -1.98295 D82 -1.69961 -0.00001 0.00000 -0.00050 -0.00050 -1.70012 D83 -2.09310 -0.00002 0.00000 -0.00087 -0.00087 -2.09397 D84 0.05083 -0.00002 0.00000 -0.00075 -0.00075 0.05007 D85 3.09837 0.00001 0.00000 0.00043 0.00043 3.09881 D86 2.70489 0.00001 0.00000 0.00007 0.00007 2.70495 D87 -1.43437 0.00001 0.00000 0.00018 0.00018 -1.43419 D88 2.07013 0.00001 0.00000 0.00042 0.00042 2.07055 D89 1.67664 0.00000 0.00000 0.00005 0.00005 1.67670 D90 -2.46262 0.00000 0.00000 0.00017 0.00017 -2.46245 D91 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00018 D92 -0.76160 -0.00002 0.00000 -0.00122 -0.00122 -0.76282 D93 2.02451 0.00000 0.00000 -0.00015 -0.00015 2.02436 D94 -0.41235 0.00000 0.00000 0.00036 0.00036 -0.41199 D95 -1.17376 -0.00002 0.00000 -0.00088 -0.00088 -1.17464 D96 1.61236 0.00000 0.00000 0.00018 0.00018 1.61254 D97 -0.85315 0.00000 0.00000 0.00027 0.00027 -0.85288 D98 -1.61456 -0.00002 0.00000 -0.00097 -0.00097 -1.61552 D99 1.17156 0.00000 0.00000 0.00009 0.00009 1.17165 D100 -2.34300 0.00005 0.00000 0.00239 0.00239 -2.34061 D101 -3.10440 0.00003 0.00000 0.00115 0.00115 -3.10325 D102 -0.31828 0.00005 0.00000 0.00221 0.00221 -0.31607 D103 1.38821 0.00000 0.00000 -0.00029 -0.00029 1.38792 D104 0.62681 -0.00003 0.00000 -0.00153 -0.00153 0.62528 D105 -2.87026 -0.00001 0.00000 -0.00047 -0.00047 -2.87073 D106 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00016 D107 0.41111 0.00000 0.00000 -0.00026 -0.00026 0.41085 D108 0.85271 0.00000 0.00000 -0.00026 -0.00026 0.85244 D109 2.34119 -0.00003 0.00000 -0.00172 -0.00172 2.33947 D110 -1.38973 0.00001 0.00000 0.00085 0.00085 -1.38889 D111 0.76161 0.00002 0.00000 0.00117 0.00117 0.76279 D112 1.17290 0.00002 0.00000 0.00089 0.00089 1.17380 D113 1.61450 0.00003 0.00000 0.00089 0.00089 1.61539 D114 3.10298 0.00000 0.00000 -0.00057 -0.00057 3.10242 D115 -0.62794 0.00004 0.00000 0.00201 0.00201 -0.62594 D116 -2.02451 0.00000 0.00000 0.00012 0.00013 -2.02438 D117 -1.61322 0.00000 0.00000 -0.00015 -0.00015 -1.61337 D118 -1.17162 0.00001 0.00000 -0.00015 -0.00015 -1.17178 D119 0.31686 -0.00002 0.00000 -0.00161 -0.00161 0.31525 D120 2.86912 0.00002 0.00000 0.00096 0.00096 2.87008 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002018 0.001800 NO RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.242042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014337 0.026952 0.004311 2 6 0 0.031078 0.082425 1.392400 3 6 0 1.200730 0.069676 -0.717391 4 1 0 1.157812 0.061080 -1.792494 5 1 0 2.070732 -0.414480 -0.314089 6 1 0 -0.899063 0.282200 -0.503632 7 1 0 -0.903482 0.084327 1.925680 8 1 0 0.831224 -0.401448 1.921192 9 1 0 2.755725 1.962919 -0.918244 10 6 0 1.821320 1.963908 -0.384719 11 6 0 1.838476 2.019137 1.003395 12 1 0 1.020627 2.447354 -0.913049 13 6 0 0.652321 1.976228 1.725436 14 1 0 2.752055 1.763808 1.510976 15 1 0 0.695529 1.983845 2.800549 16 1 0 -0.217744 2.460901 1.322861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389298 0.000000 3 C 1.389319 2.412357 0.000000 4 H 2.130073 3.378393 1.075994 0.000000 5 H 2.127206 2.705404 1.074227 1.801461 0.000000 6 H 1.075851 2.121323 2.121318 2.437375 3.056300 7 H 2.130104 1.076008 3.378423 4.251387 3.756504 8 H 2.127267 1.074239 2.705663 3.756602 2.555979 9 H 3.480559 4.037207 2.458196 2.633369 2.546811 10 C 2.677374 3.146919 2.020871 2.458217 2.392472 11 C 2.880010 2.677474 2.677354 3.480559 2.777085 12 H 2.777141 3.447780 2.392503 2.546870 3.106697 13 C 2.677494 2.020729 3.146918 4.037220 3.447758 14 H 3.575165 3.200753 3.200361 4.043984 2.922327 15 H 3.480288 2.457596 4.036728 5.000678 4.164627 16 H 2.777867 2.392467 3.448574 4.166142 4.023002 6 7 8 9 10 6 H 0.000000 7 H 2.437361 0.000000 8 H 3.056312 1.801445 0.000000 9 H 4.044033 5.000681 4.166094 0.000000 10 C 3.200433 4.036746 3.448540 1.075994 0.000000 11 C 3.575221 3.480292 2.777794 2.130072 1.389318 12 H 2.922452 4.164669 4.022992 1.801464 1.074227 13 C 3.200823 2.457623 2.392419 3.378392 2.412356 14 H 4.425434 4.044204 2.923388 2.437369 2.121312 15 H 4.044247 2.632565 2.545841 4.251385 3.378422 16 H 2.923528 2.545924 3.106667 3.756603 2.705664 11 12 13 14 15 11 C 0.000000 12 H 2.127206 0.000000 13 C 1.389297 2.705404 0.000000 14 H 1.075852 3.056301 2.121319 0.000000 15 H 2.130102 3.756506 1.076008 2.437358 0.000000 16 H 2.127265 2.555981 1.074239 3.056310 1.801447 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 -1.413016 -0.000075 -0.277521 2 6 0 -0.977256 1.206193 0.256502 3 6 0 -0.977220 -1.206164 0.256932 4 1 0 -1.301746 -2.125746 -0.197837 5 1 0 -0.822693 -1.277641 1.317580 6 1 0 -1.805493 -0.000275 -1.279228 7 1 0 -1.301156 2.125641 -0.199017 8 1 0 -0.823264 1.278338 1.317196 9 1 0 1.301726 -2.125749 0.197847 10 6 0 0.977225 -1.206167 -0.256939 11 6 0 1.413002 -0.000079 0.277530 12 1 0 0.822734 -1.277644 -1.317593 13 6 0 0.977268 1.206190 -0.256510 14 1 0 1.805402 -0.000283 1.279268 15 1 0 1.301142 2.125635 0.199032 16 1 0 0.823332 1.278337 -1.317211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909698 4.0316487 2.4708230 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 231.7379108387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322131 A.U. after 10 cycles Convg = 0.2250D-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 0.000077097 0.000128384 0.000021079 2 6 0.000003681 -0.000026073 0.000020517 3 6 -0.000013759 -0.000056494 0.000031059 4 1 0.000028828 0.000057711 -0.000003377 5 1 0.000021270 0.000010418 -0.000002997 6 1 0.000005358 0.000016688 0.000003578 7 1 0.000012154 0.000015592 0.000006700 8 1 0.000015297 0.000024990 0.000005346 9 1 -0.000012920 -0.000057077 -0.000025778 10 6 -0.000018256 0.000055939 0.000027737 11 6 -0.000059006 -0.000128396 -0.000052972 12 1 -0.000009424 -0.000011459 -0.000019857 13 6 -0.000018233 0.000026131 0.000008500 14 1 -0.000005689 -0.000014866 -0.000002137 15 1 -0.000012221 -0.000014391 -0.000006847 16 1 -0.000014177 -0.000027099 -0.000010552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128396 RMS 0.000037975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029750 RMS 0.000008415 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 --- -0.02351 0.00904 0.01437 0.01535 0.02489 Eigenvalues --- 0.02587 0.03209 0.03456 0.03575 0.03947 Eigenvalues --- 0.04074 0.04533 0.04645 0.04677 0.05726 Eigenvalues --- 0.06071 0.06095 0.06133 0.06450 0.06500 Eigenvalues --- 0.06990 0.07198 0.07282 0.07827 0.08087 Eigenvalues --- 0.08746 0.08923 0.12478 0.26164 0.26277 Eigenvalues --- 0.27800 0.27982 0.27998 0.28232 0.28608 Eigenvalues --- 0.29119 0.33120 0.34247 0.34896 0.36038 Eigenvalues --- 0.36485 0.36491 Eigenvectors required to have negative eigenvalues: R15 R9 R20 R10 R18 1 0.32121 -0.31756 -0.23451 -0.23423 0.22315 R14 R11 R21 R17 R19 1 0.22314 -0.16374 -0.16372 0.16261 0.16255 RFO step: Lambda0=7.883788084D-10 Lambda=-2.75422248D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010770 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 0.00000 0.00000 -0.00005 -0.00005 2.62535 R2 2.62543 -0.00001 0.00000 -0.00007 -0.00007 2.62536 R3 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R4 5.05950 -0.00003 0.00000 -0.00030 -0.00030 5.05921 R5 5.05973 -0.00003 0.00000 -0.00027 -0.00027 5.05946 R6 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R8 5.05969 -0.00003 0.00000 -0.00026 -0.00026 5.05943 R9 3.81862 -0.00001 0.00000 0.00019 0.00019 3.81882 R10 4.64418 -0.00001 0.00000 -0.00014 -0.00014 4.64404 R11 4.52111 -0.00001 0.00000 0.00005 0.00005 4.52115 R12 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R13 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R14 4.64532 -0.00002 0.00000 -0.00060 -0.00060 4.64472 R15 3.81889 -0.00001 0.00000 0.00011 0.00011 3.81900 R16 5.05947 -0.00003 0.00000 -0.00029 -0.00029 5.05918 R17 4.52118 0.00000 0.00000 0.00012 0.00012 4.52130 R18 4.64536 -0.00002 0.00000 -0.00060 -0.00060 4.64475 R19 4.52112 0.00000 0.00000 0.00013 0.00013 4.52125 R20 4.64423 -0.00001 0.00000 -0.00015 -0.00015 4.64409 R21 4.52102 -0.00001 0.00000 0.00007 0.00007 4.52108 R22 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R23 2.62543 -0.00001 0.00000 -0.00007 -0.00007 2.62536 R24 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R25 2.62539 0.00000 0.00000 -0.00004 -0.00004 2.62535 R26 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R27 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R28 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 A1 2.10307 0.00002 0.00000 0.00011 0.00011 2.10318 A2 2.06290 -0.00001 0.00000 -0.00002 -0.00002 2.06288 A3 1.67916 0.00001 0.00000 0.00019 0.00019 1.67935 A4 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06284 A5 1.67906 0.00002 0.00000 0.00019 0.00019 1.67925 A6 1.91002 -0.00001 0.00000 -0.00013 -0.00013 1.90989 A7 1.91035 -0.00001 0.00000 -0.00015 -0.00015 1.91020 A8 0.93465 0.00001 0.00000 0.00007 0.00007 0.93471 A9 2.07691 0.00001 0.00000 0.00005 0.00005 2.07696 A10 2.07466 0.00000 0.00000 0.00014 0.00014 2.07480 A11 1.46244 -0.00002 0.00000 -0.00019 -0.00019 1.46224 A12 2.22261 -0.00001 0.00000 -0.00018 -0.00018 2.22243 A13 1.58020 -0.00001 0.00000 -0.00018 -0.00018 1.58001 A14 1.98643 0.00000 0.00000 0.00007 0.00007 1.98650 A15 2.28767 0.00000 0.00000 -0.00015 -0.00015 2.28752 A16 1.52026 -0.00001 0.00000 -0.00015 -0.00015 1.52011 A17 1.49304 0.00000 0.00000 -0.00022 -0.00022 1.49282 A18 1.46513 0.00000 0.00000 -0.00006 -0.00006 1.46507 A19 1.43545 0.00000 0.00000 -0.00011 -0.00011 1.43534 A20 2.14073 0.00000 0.00000 -0.00007 -0.00007 2.14066 A21 0.85144 0.00001 0.00000 0.00004 0.00004 0.85148 A22 0.85910 0.00000 0.00000 0.00006 0.00006 0.85915 A23 0.76064 0.00000 0.00000 0.00003 0.00003 0.76067 A24 2.07685 0.00001 0.00000 0.00009 0.00009 2.07694 A25 2.07454 0.00000 0.00000 0.00018 0.00018 2.07472 A26 2.22221 0.00000 0.00000 -0.00008 -0.00008 2.22213 A27 1.46251 -0.00001 0.00000 -0.00018 -0.00018 1.46233 A28 1.57956 -0.00001 0.00000 -0.00010 -0.00010 1.57946 A29 1.98649 0.00000 0.00000 0.00006 0.00006 1.98655 A30 1.52052 -0.00002 0.00000 -0.00036 -0.00036 1.52016 A31 2.28830 -0.00001 0.00000 -0.00039 -0.00039 2.28791 A32 1.49395 -0.00001 0.00000 -0.00048 -0.00048 1.49346 A33 1.43587 0.00000 0.00000 -0.00013 -0.00013 1.43573 A34 1.46455 0.00000 0.00000 0.00007 0.00007 1.46462 A35 2.14073 0.00000 0.00000 -0.00002 -0.00002 2.14072 A36 0.85137 0.00001 0.00000 0.00009 0.00009 0.85146 A37 0.76054 0.00000 0.00000 0.00006 0.00006 0.76060 A38 0.85909 0.00000 0.00000 0.00006 0.00006 0.85915 A39 0.85136 0.00001 0.00000 0.00009 0.00009 0.85145 A40 0.85909 0.00000 0.00000 0.00006 0.00006 0.85915 A41 2.28827 -0.00001 0.00000 -0.00038 -0.00038 2.28788 A42 1.46250 -0.00001 0.00000 -0.00018 -0.00018 1.46232 A43 1.46459 0.00000 0.00000 0.00006 0.00006 1.46465 A44 0.76054 0.00000 0.00000 0.00006 0.00006 0.76060 A45 1.52050 -0.00002 0.00000 -0.00036 -0.00036 1.52014 A46 2.22218 0.00000 0.00000 -0.00008 -0.00008 2.22211 A47 1.43591 0.00000 0.00000 -0.00014 -0.00014 1.43577 A48 1.49391 -0.00001 0.00000 -0.00048 -0.00048 1.49343 A49 1.57953 0.00000 0.00000 -0.00009 -0.00009 1.57944 A50 2.14078 0.00000 0.00000 -0.00002 -0.00002 2.14075 A51 2.07685 0.00001 0.00000 0.00009 0.00009 2.07694 A52 1.98650 0.00000 0.00000 0.00005 0.00005 1.98655 A53 2.07454 0.00000 0.00000 0.00018 0.00018 2.07473 A54 0.93465 0.00001 0.00000 0.00006 0.00006 0.93472 A55 1.67908 0.00002 0.00000 0.00018 0.00018 1.67926 A56 1.91029 -0.00001 0.00000 -0.00014 -0.00014 1.91015 A57 1.67918 0.00001 0.00000 0.00019 0.00019 1.67937 A58 1.90996 -0.00001 0.00000 -0.00012 -0.00012 1.90984 A59 2.10307 0.00002 0.00000 0.00011 0.00011 2.10318 A60 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A61 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06287 A62 0.85143 0.00001 0.00000 0.00004 0.00004 0.85148 A63 0.85910 0.00000 0.00000 0.00006 0.00006 0.85915 A64 1.46243 -0.00002 0.00000 -0.00019 -0.00019 1.46223 A65 2.28763 0.00000 0.00000 -0.00014 -0.00014 2.28749 A66 1.46518 0.00000 0.00000 -0.00008 -0.00008 1.46511 A67 0.76064 0.00000 0.00000 0.00002 0.00002 0.76067 A68 2.22258 -0.00001 0.00000 -0.00018 -0.00018 2.22241 A69 1.52023 -0.00001 0.00000 -0.00014 -0.00014 1.52009 A70 1.43551 0.00000 0.00000 -0.00012 -0.00012 1.43539 A71 1.58017 -0.00001 0.00000 -0.00018 -0.00018 1.57999 A72 1.49299 0.00000 0.00000 -0.00021 -0.00021 1.49279 A73 2.14079 0.00000 0.00000 -0.00008 -0.00008 2.14071 A74 2.07691 0.00001 0.00000 0.00005 0.00005 2.07696 A75 2.07465 0.00000 0.00000 0.00014 0.00014 2.07480 A76 1.98643 0.00000 0.00000 0.00007 0.00007 1.98651 D1 3.10243 0.00001 0.00000 -0.00001 -0.00001 3.10242 D2 -0.62592 0.00002 0.00000 0.00049 0.00049 -0.62543 D3 0.76274 0.00001 0.00000 0.00027 0.00027 0.76302 D4 1.17375 0.00001 0.00000 0.00032 0.00032 1.17407 D5 1.61534 0.00001 0.00000 0.00034 0.00034 1.61568 D6 0.31522 0.00000 0.00000 -0.00023 -0.00023 0.31499 D7 2.87005 0.00001 0.00000 0.00027 0.00027 2.87032 D8 -2.02447 0.00000 0.00000 0.00005 0.00005 -2.02441 D9 -1.61346 0.00000 0.00000 0.00010 0.00010 -1.61336 D10 -1.17187 0.00001 0.00000 0.00012 0.00012 -1.17175 D11 2.33951 -0.00001 0.00000 -0.00027 -0.00027 2.33924 D12 -1.38885 0.00001 0.00000 0.00023 0.00023 -1.38861 D13 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00016 D14 0.41083 0.00000 0.00000 0.00006 0.00006 0.41089 D15 0.85242 0.00000 0.00000 0.00008 0.00008 0.85250 D16 -3.10326 0.00001 0.00000 0.00028 0.00028 -3.10298 D17 0.62529 -0.00001 0.00000 -0.00034 -0.00034 0.62494 D18 -1.17459 -0.00001 0.00000 -0.00026 -0.00026 -1.17485 D19 -0.76278 -0.00001 0.00000 -0.00028 -0.00028 -0.76306 D20 -1.61548 -0.00001 0.00000 -0.00034 -0.00034 -1.61582 D21 -0.31604 0.00001 0.00000 0.00050 0.00050 -0.31554 D22 -2.87068 -0.00001 0.00000 -0.00012 -0.00012 -2.87080 D23 1.61263 0.00000 0.00000 -0.00003 -0.00003 1.61259 D24 2.02444 0.00000 0.00000 -0.00006 -0.00006 2.02438 D25 1.17174 -0.00001 0.00000 -0.00011 -0.00011 1.17162 D26 -2.34064 0.00002 0.00000 0.00056 0.00056 -2.34007 D27 1.38790 0.00000 0.00000 -0.00006 -0.00006 1.38785 D28 -0.41197 0.00000 0.00000 0.00003 0.00003 -0.41194 D29 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D30 -0.85286 0.00000 0.00000 -0.00005 -0.00005 -0.85291 D31 2.70497 0.00000 0.00000 0.00000 0.00000 2.70497 D32 1.67671 0.00000 0.00000 -0.00001 -0.00001 1.67670 D33 2.15619 0.00000 0.00000 -0.00025 -0.00025 2.15595 D34 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D35 -2.09394 0.00000 0.00000 -0.00024 -0.00024 -2.09417 D36 -1.43416 0.00000 0.00000 0.00003 0.00003 -1.43413 D37 -2.46242 0.00000 0.00000 0.00002 0.00002 -2.46240 D38 -1.98293 0.00000 0.00000 -0.00022 -0.00022 -1.98315 D39 2.14440 0.00000 0.00000 0.00000 0.00000 2.14440 D40 0.05012 -0.00001 0.00000 -0.00021 -0.00021 0.04991 D41 3.09881 0.00000 0.00000 0.00012 0.00012 3.09892 D42 2.07055 0.00000 0.00000 0.00010 0.00010 2.07065 D43 2.55003 0.00000 0.00000 -0.00013 -0.00013 2.54990 D44 0.39418 0.00000 0.00000 0.00008 0.00008 0.39426 D45 -1.70010 0.00000 0.00000 -0.00012 -0.00012 -1.70022 D46 -2.70535 0.00000 0.00000 0.00007 0.00007 -2.70527 D47 -1.67698 0.00000 0.00000 0.00006 0.00006 -1.67691 D48 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D49 -2.15527 0.00000 0.00000 0.00016 0.00016 -2.15511 D50 2.09460 0.00000 0.00000 0.00017 0.00017 2.09478 D51 1.43375 0.00000 0.00000 0.00006 0.00006 1.43381 D52 2.46213 0.00000 0.00000 0.00005 0.00005 2.46217 D53 -2.14377 0.00000 0.00000 -0.00004 -0.00004 -2.14381 D54 1.98383 0.00000 0.00000 0.00015 0.00015 1.98398 D55 -0.04948 0.00000 0.00000 0.00016 0.00016 -0.04932 D56 -3.09985 0.00000 0.00000 0.00002 0.00002 -3.09983 D57 -2.07148 0.00000 0.00000 0.00000 0.00000 -2.07147 D58 -0.39419 0.00000 0.00000 -0.00008 -0.00008 -0.39427 D59 -2.54977 0.00000 0.00000 0.00010 0.00010 -2.54967 D60 1.70010 0.00000 0.00000 0.00011 0.00011 1.70022 D61 -0.39417 0.00000 0.00000 -0.00008 -0.00008 -0.39426 D62 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D63 -2.14372 0.00000 0.00000 -0.00005 -0.00005 -2.14377 D64 -2.54979 0.00000 0.00000 0.00010 0.00010 -2.54968 D65 -2.15527 0.00000 0.00000 0.00016 0.00016 -2.15511 D66 1.98385 0.00000 0.00000 0.00014 0.00014 1.98399 D67 1.70013 0.00000 0.00000 0.00011 0.00011 1.70024 D68 2.09464 0.00000 0.00000 0.00016 0.00016 2.09481 D69 -0.04942 0.00000 0.00000 0.00014 0.00014 -0.04927 D70 -3.09985 0.00000 0.00000 0.00001 0.00001 -3.09984 D71 -2.70534 0.00000 0.00000 0.00007 0.00007 -2.70527 D72 1.43379 0.00000 0.00000 0.00005 0.00005 1.43384 D73 -2.07148 0.00000 0.00000 0.00000 0.00000 -2.07148 D74 -1.67697 0.00000 0.00000 0.00006 0.00006 -1.67691 D75 2.46215 0.00000 0.00000 0.00004 0.00004 2.46219 D76 0.39416 0.00000 0.00000 0.00009 0.00009 0.39425 D77 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D78 2.14435 0.00000 0.00000 0.00001 0.00001 2.14436 D79 2.55004 0.00000 0.00000 -0.00013 -0.00013 2.54991 D80 2.15619 0.00000 0.00000 -0.00024 -0.00024 2.15595 D81 -1.98295 0.00000 0.00000 -0.00021 -0.00021 -1.98317 D82 -1.70012 0.00000 0.00000 -0.00012 -0.00012 -1.70024 D83 -2.09397 0.00000 0.00000 -0.00023 -0.00023 -2.09420 D84 0.05007 -0.00001 0.00000 -0.00020 -0.00020 0.04987 D85 3.09881 0.00000 0.00000 0.00012 0.00012 3.09892 D86 2.70495 0.00000 0.00000 0.00001 0.00001 2.70496 D87 -1.43419 0.00000 0.00000 0.00004 0.00004 -1.43415 D88 2.07055 0.00000 0.00000 0.00010 0.00010 2.07065 D89 1.67670 0.00000 0.00000 -0.00001 -0.00001 1.67669 D90 -2.46245 0.00000 0.00000 0.00002 0.00002 -2.46242 D91 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00016 D92 -0.76282 -0.00001 0.00000 -0.00027 -0.00027 -0.76309 D93 2.02436 0.00000 0.00000 -0.00004 -0.00004 2.02432 D94 -0.41199 0.00000 0.00000 0.00004 0.00004 -0.41196 D95 -1.17464 -0.00001 0.00000 -0.00025 -0.00025 -1.17488 D96 1.61254 0.00000 0.00000 -0.00002 -0.00002 1.61252 D97 -0.85288 0.00000 0.00000 -0.00004 -0.00004 -0.85292 D98 -1.61552 -0.00001 0.00000 -0.00033 -0.00033 -1.61585 D99 1.17165 0.00000 0.00000 -0.00010 -0.00010 1.17155 D100 -2.34061 0.00002 0.00000 0.00056 0.00056 -2.34005 D101 -3.10325 0.00001 0.00000 0.00028 0.00028 -3.10297 D102 -0.31607 0.00001 0.00000 0.00051 0.00051 -0.31557 D103 1.38792 0.00000 0.00000 -0.00006 -0.00006 1.38787 D104 0.62528 -0.00001 0.00000 -0.00034 -0.00034 0.62494 D105 -2.87073 0.00000 0.00000 -0.00011 -0.00011 -2.87084 D106 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D107 0.41085 0.00000 0.00000 0.00006 0.00006 0.41091 D108 0.85244 0.00000 0.00000 0.00007 0.00007 0.85252 D109 2.33947 0.00000 0.00000 -0.00027 -0.00027 2.33921 D110 -1.38889 0.00001 0.00000 0.00024 0.00024 -1.38865 D111 0.76279 0.00001 0.00000 0.00026 0.00026 0.76305 D112 1.17380 0.00001 0.00000 0.00031 0.00031 1.17411 D113 1.61539 0.00001 0.00000 0.00033 0.00033 1.61572 D114 3.10242 0.00001 0.00000 -0.00001 -0.00001 3.10241 D115 -0.62594 0.00002 0.00000 0.00049 0.00049 -0.62545 D116 -2.02438 0.00000 0.00000 0.00004 0.00004 -2.02435 D117 -1.61337 0.00000 0.00000 0.00008 0.00008 -1.61329 D118 -1.17178 0.00000 0.00000 0.00010 0.00010 -1.17168 D119 0.31525 0.00000 0.00000 -0.00024 -0.00024 0.31501 D120 2.87008 0.00001 0.00000 0.00027 0.00027 2.87034 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.373310D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0759 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6774 -DE/DX = 0.0 ! ! R5 R(1,13) 2.6775 -DE/DX = 0.0 ! ! R6 R(2,7) 1.076 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0742 -DE/DX = 0.0 ! ! R8 R(2,11) 2.6775 -DE/DX = 0.0 ! ! R9 R(2,13) 2.0207 -DE/DX = 0.0 ! ! R10 R(2,15) 2.4576 -DE/DX = 0.0 ! ! R11 R(2,16) 2.3925 -DE/DX = 0.0 ! ! R12 R(3,4) 1.076 -DE/DX = 0.0 ! ! R13 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R14 R(3,9) 2.4582 -DE/DX = 0.0 ! ! R15 R(3,10) 2.0209 -DE/DX = 0.0 ! ! R16 R(3,11) 2.6774 -DE/DX = 0.0 ! ! R17 R(3,12) 2.3925 -DE/DX = 0.0 ! ! R18 R(4,10) 2.4582 -DE/DX = 0.0 ! ! R19 R(5,10) 2.3925 -DE/DX = 0.0 ! ! R20 R(7,13) 2.4576 -DE/DX = 0.0 ! ! R21 R(8,13) 2.3924 -DE/DX = 0.0 ! ! R22 R(9,10) 1.076 -DE/DX = 0.0 ! ! R23 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R24 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R25 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R26 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R27 R(13,15) 1.076 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4971 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1953 -DE/DX = 0.0 ! ! A3 A(2,1,10) 96.2091 -DE/DX = 0.0 ! ! A4 A(3,1,6) 118.1931 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.2033 -DE/DX = 0.0 ! ! A6 A(6,1,10) 109.4362 -DE/DX = 0.0 ! ! A7 A(6,1,13) 109.4549 -DE/DX = 0.0 ! ! A8 A(10,1,13) 53.5513 -DE/DX = 0.0 ! ! A9 A(1,2,7) 118.9982 -DE/DX = 0.0 ! ! A10 A(1,2,8) 118.8691 -DE/DX = 0.0 ! ! A11 A(1,2,11) 83.7916 -DE/DX = 0.0 ! ! A12 A(1,2,15) 127.3463 -DE/DX = 0.0 ! ! A13 A(1,2,16) 90.5387 -DE/DX = 0.0 ! ! A14 A(7,2,8) 113.8139 -DE/DX = 0.0 ! ! A15 A(7,2,11) 131.0736 -DE/DX = 0.0 ! ! A16 A(7,2,15) 87.1044 -DE/DX = 0.0 ! ! A17 A(7,2,16) 85.5446 -DE/DX = 0.0 ! ! A18 A(8,2,11) 83.9458 -DE/DX = 0.0 ! ! A19 A(8,2,15) 82.2452 -DE/DX = 0.0 ! ! A20 A(8,2,16) 122.6546 -DE/DX = 0.0 ! ! A21 A(11,2,15) 48.784 -DE/DX = 0.0 ! ! A22 A(11,2,16) 49.2225 -DE/DX = 0.0 ! ! A23 A(15,2,16) 43.5815 -DE/DX = 0.0 ! ! A24 A(1,3,4) 118.9947 -DE/DX = 0.0 ! ! A25 A(1,3,5) 118.8625 -DE/DX = 0.0 ! ! A26 A(1,3,9) 127.3231 -DE/DX = 0.0 ! ! A27 A(1,3,11) 83.7959 -DE/DX = 0.0 ! ! A28 A(1,3,12) 90.5019 -DE/DX = 0.0 ! ! A29 A(4,3,5) 113.8176 -DE/DX = 0.0 ! ! A30 A(4,3,9) 87.1193 -DE/DX = 0.0 ! ! A31 A(4,3,11) 131.1098 -DE/DX = 0.0 ! ! A32 A(4,3,12) 85.5968 -DE/DX = 0.0 ! ! A33 A(5,3,9) 82.2691 -DE/DX = 0.0 ! ! A34 A(5,3,11) 83.9126 -DE/DX = 0.0 ! ! A35 A(5,3,12) 122.6549 -DE/DX = 0.0 ! ! A36 A(9,3,11) 48.7799 -DE/DX = 0.0 ! ! A37 A(9,3,12) 43.5755 -DE/DX = 0.0 ! ! A38 A(11,3,12) 49.2223 -DE/DX = 0.0 ! ! A39 A(1,10,4) 48.7795 -DE/DX = 0.0 ! ! A40 A(1,10,5) 49.2223 -DE/DX = 0.0 ! ! A41 A(1,10,9) 131.1081 -DE/DX = 0.0 ! ! A42 A(1,10,11) 83.7951 -DE/DX = 0.0 ! ! A43 A(1,10,12) 83.9147 -DE/DX = 0.0 ! ! A44 A(4,10,5) 43.5755 -DE/DX = 0.0 ! ! A45 A(4,10,9) 87.1182 -DE/DX = 0.0 ! ! A46 A(4,10,11) 127.3217 -DE/DX = 0.0 ! ! A47 A(4,10,12) 82.2714 -DE/DX = 0.0 ! ! A48 A(5,10,9) 85.595 -DE/DX = 0.0 ! ! A49 A(5,10,11) 90.5005 -DE/DX = 0.0 ! ! A50 A(5,10,12) 122.6574 -DE/DX = 0.0 ! ! A51 A(9,10,11) 118.9946 -DE/DX = 0.0 ! ! A52 A(9,10,12) 113.8179 -DE/DX = 0.0 ! ! A53 A(11,10,12) 118.8626 -DE/DX = 0.0 ! ! A54 A(2,11,3) 53.5517 -DE/DX = 0.0 ! ! A55 A(2,11,10) 96.2042 -DE/DX = 0.0 ! ! A56 A(2,11,14) 109.4514 -DE/DX = 0.0 ! ! A57 A(3,11,13) 96.21 -DE/DX = 0.0 ! ! A58 A(3,11,14) 109.4326 -DE/DX = 0.0 ! ! A59 A(10,11,13) 120.4972 -DE/DX = 0.0 ! ! A60 A(10,11,14) 118.1926 -DE/DX = 0.0 ! ! A61 A(13,11,14) 118.195 -DE/DX = 0.0 ! ! A62 A(1,13,7) 48.7836 -DE/DX = 0.0 ! ! A63 A(1,13,8) 49.2227 -DE/DX = 0.0 ! ! A64 A(1,13,11) 83.7908 -DE/DX = 0.0 ! ! A65 A(1,13,15) 131.0714 -DE/DX = 0.0 ! ! A66 A(1,13,16) 83.9488 -DE/DX = 0.0 ! ! A67 A(7,13,8) 43.5816 -DE/DX = 0.0 ! ! A68 A(7,13,11) 127.3447 -DE/DX = 0.0 ! ! A69 A(7,13,15) 87.103 -DE/DX = 0.0 ! ! A70 A(7,13,16) 82.2485 -DE/DX = 0.0 ! ! A71 A(8,13,11) 90.5372 -DE/DX = 0.0 ! ! A72 A(8,13,15) 85.5423 -DE/DX = 0.0 ! ! A73 A(8,13,16) 122.6583 -DE/DX = 0.0 ! ! A74 A(11,13,15) 118.9982 -DE/DX = 0.0 ! ! A75 A(11,13,16) 118.869 -DE/DX = 0.0 ! ! A76 A(15,13,16) 113.8141 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 177.7563 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -35.8628 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) 43.702 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) 67.2509 -DE/DX = 0.0 ! ! D5 D(3,1,2,16) 92.5524 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) 18.061 -DE/DX = 0.0 ! ! D7 D(6,1,2,8) 164.4418 -DE/DX = 0.0 ! ! D8 D(6,1,2,11) -115.9933 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -92.4444 -DE/DX = 0.0 ! ! D10 D(6,1,2,16) -67.143 -DE/DX = 0.0 ! ! D11 D(10,1,2,7) 134.0442 -DE/DX = 0.0 ! ! D12 D(10,1,2,8) -79.575 -DE/DX = 0.0 ! ! D13 D(10,1,2,11) -0.0101 -DE/DX = 0.0 ! ! D14 D(10,1,2,15) 23.5388 -DE/DX = 0.0 ! ! D15 D(10,1,2,16) 48.8402 -DE/DX = 0.0 ! ! D16 D(2,1,3,4) -177.8035 -DE/DX = 0.0 ! ! D17 D(2,1,3,5) 35.8262 -DE/DX = 0.0 ! ! D18 D(2,1,3,9) -67.2992 -DE/DX = 0.0 ! ! D19 D(2,1,3,11) -43.704 -DE/DX = 0.0 ! ! D20 D(2,1,3,12) -92.5602 -DE/DX = 0.0 ! ! D21 D(6,1,3,4) -18.1077 -DE/DX = 0.0 ! ! D22 D(6,1,3,5) -164.478 -DE/DX = 0.0 ! ! D23 D(6,1,3,9) 92.3966 -DE/DX = 0.0 ! ! D24 D(6,1,3,11) 115.9918 -DE/DX = 0.0 ! ! D25 D(6,1,3,12) 67.1355 -DE/DX = 0.0 ! ! D26 D(13,1,3,4) -134.1088 -DE/DX = 0.0 ! ! D27 D(13,1,3,5) 79.521 -DE/DX = 0.0 ! ! D28 D(13,1,3,9) -23.6044 -DE/DX = 0.0 ! ! D29 D(13,1,3,11) -0.0093 -DE/DX = 0.0 ! ! D30 D(13,1,3,12) -48.8655 -DE/DX = 0.0 ! ! D31 D(2,1,10,4) 154.9831 -DE/DX = 0.0 ! ! D32 D(2,1,10,5) 96.0683 -DE/DX = 0.0 ! ! D33 D(2,1,10,9) 123.5408 -DE/DX = 0.0 ! ! D34 D(2,1,10,11) 0.0195 -DE/DX = 0.0 ! ! D35 D(2,1,10,12) -119.9737 -DE/DX = 0.0 ! ! D36 D(6,1,10,4) -82.1713 -DE/DX = 0.0 ! ! D37 D(6,1,10,5) -141.0862 -DE/DX = 0.0 ! ! D38 D(6,1,10,9) -113.6136 -DE/DX = 0.0 ! ! D39 D(6,1,10,11) 122.8651 -DE/DX = 0.0 ! ! D40 D(6,1,10,12) 2.8719 -DE/DX = 0.0 ! ! D41 D(13,1,10,4) 177.5485 -DE/DX = 0.0 ! ! D42 D(13,1,10,5) 118.6336 -DE/DX = 0.0 ! ! D43 D(13,1,10,9) 146.1061 -DE/DX = 0.0 ! ! D44 D(13,1,10,11) 22.5848 -DE/DX = 0.0 ! ! D45 D(13,1,10,12) -97.4084 -DE/DX = 0.0 ! ! D46 D(3,1,13,7) -155.005 -DE/DX = 0.0 ! ! D47 D(3,1,13,8) -96.0836 -DE/DX = 0.0 ! ! D48 D(3,1,13,11) 0.0179 -DE/DX = 0.0 ! ! D49 D(3,1,13,15) -123.4878 -DE/DX = 0.0 ! ! D50 D(3,1,13,16) 120.012 -DE/DX = 0.0 ! ! D51 D(6,1,13,7) 82.148 -DE/DX = 0.0 ! ! D52 D(6,1,13,8) 141.0694 -DE/DX = 0.0 ! ! D53 D(6,1,13,11) -122.8291 -DE/DX = 0.0 ! ! D54 D(6,1,13,15) 113.6652 -DE/DX = 0.0 ! ! D55 D(6,1,13,16) -2.835 -DE/DX = 0.0 ! ! D56 D(10,1,13,7) -177.6082 -DE/DX = 0.0 ! ! D57 D(10,1,13,8) -118.6868 -DE/DX = 0.0 ! ! D58 D(10,1,13,11) -22.5854 -DE/DX = 0.0 ! ! D59 D(10,1,13,15) -146.0911 -DE/DX = 0.0 ! ! D60 D(10,1,13,16) 97.4088 -DE/DX = 0.0 ! ! D61 D(1,2,11,3) -22.5844 -DE/DX = 0.0 ! ! D62 D(1,2,11,10) 0.0195 -DE/DX = 0.0 ! ! D63 D(1,2,11,14) -122.8261 -DE/DX = 0.0 ! ! D64 D(7,2,11,3) -146.092 -DE/DX = 0.0 ! ! D65 D(7,2,11,10) -123.488 -DE/DX = 0.0 ! ! D66 D(7,2,11,14) 113.6664 -DE/DX = 0.0 ! ! D67 D(8,2,11,3) 97.4103 -DE/DX = 0.0 ! ! D68 D(8,2,11,10) 120.0142 -DE/DX = 0.0 ! ! D69 D(8,2,11,14) -2.8314 -DE/DX = 0.0 ! ! D70 D(15,2,11,3) -177.6085 -DE/DX = 0.0 ! ! D71 D(15,2,11,10) -155.0045 -DE/DX = 0.0 ! ! D72 D(15,2,11,14) 82.1499 -DE/DX = 0.0 ! ! D73 D(16,2,11,3) -118.6873 -DE/DX = 0.0 ! ! D74 D(16,2,11,10) -96.0834 -DE/DX = 0.0 ! ! D75 D(16,2,11,14) 141.071 -DE/DX = 0.0 ! ! D76 D(1,3,11,2) 22.5839 -DE/DX = 0.0 ! ! D77 D(1,3,11,13) 0.0179 -DE/DX = 0.0 ! ! D78 D(1,3,11,14) 122.8623 -DE/DX = 0.0 ! ! D79 D(4,3,11,2) 146.1068 -DE/DX = 0.0 ! ! D80 D(4,3,11,13) 123.5408 -DE/DX = 0.0 ! ! D81 D(4,3,11,14) -113.6148 -DE/DX = 0.0 ! ! D82 D(5,3,11,2) -97.4095 -DE/DX = 0.0 ! ! D83 D(5,3,11,13) -119.9755 -DE/DX = 0.0 ! ! D84 D(5,3,11,14) 2.8689 -DE/DX = 0.0 ! ! D85 D(9,3,11,2) 177.5485 -DE/DX = 0.0 ! ! D86 D(9,3,11,13) 154.9825 -DE/DX = 0.0 ! ! D87 D(9,3,11,14) -82.1731 -DE/DX = 0.0 ! ! D88 D(12,3,11,2) 118.6338 -DE/DX = 0.0 ! ! D89 D(12,3,11,13) 96.0678 -DE/DX = 0.0 ! ! D90 D(12,3,11,14) -141.0878 -DE/DX = 0.0 ! ! D91 D(1,10,11,2) -0.0101 -DE/DX = 0.0 ! ! D92 D(1,10,11,13) -43.7064 -DE/DX = 0.0 ! ! D93 D(1,10,11,14) 115.9871 -DE/DX = 0.0 ! ! D94 D(4,10,11,2) -23.6056 -DE/DX = 0.0 ! ! D95 D(4,10,11,13) -67.3018 -DE/DX = 0.0 ! ! D96 D(4,10,11,14) 92.3917 -DE/DX = 0.0 ! ! D97 D(5,10,11,2) -48.8664 -DE/DX = 0.0 ! ! D98 D(5,10,11,13) -92.5627 -DE/DX = 0.0 ! ! D99 D(5,10,11,14) 67.1308 -DE/DX = 0.0 ! ! D100 D(9,10,11,2) -134.1069 -DE/DX = 0.0 ! ! D101 D(9,10,11,13) -177.8032 -DE/DX = 0.0 ! ! D102 D(9,10,11,14) -18.1097 -DE/DX = 0.0 ! ! D103 D(12,10,11,2) 79.5221 -DE/DX = 0.0 ! ! D104 D(12,10,11,13) 35.8259 -DE/DX = 0.0 ! ! D105 D(12,10,11,14) -164.4806 -DE/DX = 0.0 ! ! D106 D(3,11,13,1) -0.0093 -DE/DX = 0.0 ! ! D107 D(3,11,13,7) 23.54 -DE/DX = 0.0 ! ! D108 D(3,11,13,8) 48.8414 -DE/DX = 0.0 ! ! D109 D(3,11,13,15) 134.0418 -DE/DX = 0.0 ! ! D110 D(3,11,13,16) -79.5772 -DE/DX = 0.0 ! ! D111 D(10,11,13,1) 43.7044 -DE/DX = 0.0 ! ! D112 D(10,11,13,7) 67.2537 -DE/DX = 0.0 ! ! D113 D(10,11,13,8) 92.555 -DE/DX = 0.0 ! ! D114 D(10,11,13,15) 177.7555 -DE/DX = 0.0 ! ! D115 D(10,11,13,16) -35.8636 -DE/DX = 0.0 ! ! D116 D(14,11,13,1) -115.9887 -DE/DX = 0.0 ! ! D117 D(14,11,13,7) -92.4394 -DE/DX = 0.0 ! ! D118 D(14,11,13,8) -67.138 -DE/DX = 0.0 ! ! D119 D(14,11,13,15) 18.0624 -DE/DX = 0.0 ! ! D120 D(14,11,13,16) 164.4434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014337 0.026952 0.004311 2 6 0 0.031078 0.082425 1.392400 3 6 0 1.200730 0.069676 -0.717391 4 1 0 1.157812 0.061080 -1.792494 5 1 0 2.070732 -0.414480 -0.314089 6 1 0 -0.899063 0.282200 -0.503632 7 1 0 -0.903482 0.084327 1.925680 8 1 0 0.831224 -0.401448 1.921192 9 1 0 2.755725 1.962919 -0.918244 10 6 0 1.821320 1.963908 -0.384719 11 6 0 1.838476 2.019137 1.003395 12 1 0 1.020627 2.447354 -0.913049 13 6 0 0.652321 1.976228 1.725436 14 1 0 2.752055 1.763808 1.510976 15 1 0 0.695529 1.983845 2.800549 16 1 0 -0.217744 2.460901 1.322861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389298 0.000000 3 C 1.389319 2.412357 0.000000 4 H 2.130073 3.378393 1.075994 0.000000 5 H 2.127206 2.705404 1.074227 1.801461 0.000000 6 H 1.075851 2.121323 2.121318 2.437375 3.056300 7 H 2.130104 1.076008 3.378423 4.251387 3.756504 8 H 2.127267 1.074239 2.705663 3.756602 2.555979 9 H 3.480559 4.037207 2.458196 2.633369 2.546811 10 C 2.677374 3.146919 2.020871 2.458217 2.392472 11 C 2.880010 2.677474 2.677354 3.480559 2.777085 12 H 2.777141 3.447780 2.392503 2.546870 3.106697 13 C 2.677494 2.020729 3.146918 4.037220 3.447758 14 H 3.575165 3.200753 3.200361 4.043984 2.922327 15 H 3.480288 2.457596 4.036728 5.000678 4.164627 16 H 2.777867 2.392467 3.448574 4.166142 4.023002 6 7 8 9 10 6 H 0.000000 7 H 2.437361 0.000000 8 H 3.056312 1.801445 0.000000 9 H 4.044033 5.000681 4.166094 0.000000 10 C 3.200433 4.036746 3.448540 1.075994 0.000000 11 C 3.575221 3.480292 2.777794 2.130072 1.389318 12 H 2.922452 4.164669 4.022992 1.801464 1.074227 13 C 3.200823 2.457623 2.392419 3.378392 2.412356 14 H 4.425434 4.044204 2.923388 2.437369 2.121312 15 H 4.044247 2.632565 2.545841 4.251385 3.378422 16 H 2.923528 2.545924 3.106667 3.756603 2.705664 11 12 13 14 15 11 C 0.000000 12 H 2.127206 0.000000 13 C 1.389297 2.705404 0.000000 14 H 1.075852 3.056301 2.121319 0.000000 15 H 2.130102 3.756506 1.076008 2.437358 0.000000 16 H 2.127265 2.555981 1.074239 3.056310 1.801447 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 -1.413016 -0.000075 -0.277521 2 6 0 -0.977256 1.206193 0.256502 3 6 0 -0.977220 -1.206164 0.256932 4 1 0 -1.301746 -2.125746 -0.197837 5 1 0 -0.822693 -1.277641 1.317580 6 1 0 -1.805493 -0.000275 -1.279228 7 1 0 -1.301156 2.125641 -0.199017 8 1 0 -0.823264 1.278338 1.317196 9 1 0 1.301726 -2.125749 0.197847 10 6 0 0.977225 -1.206167 -0.256939 11 6 0 1.413002 -0.000079 0.277530 12 1 0 0.822734 -1.277644 -1.317593 13 6 0 0.977268 1.206190 -0.256510 14 1 0 1.805402 -0.000283 1.279268 15 1 0 1.301142 2.125635 0.199032 16 1 0 0.823332 1.278337 -1.317211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909698 4.0316487 2.4708230 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10047 -1.03228 -0.95515 -0.87206 Alpha occ. eigenvalues -- -0.76457 -0.74762 -0.65469 -0.63082 -0.60678 Alpha occ. eigenvalues -- -0.57219 -0.52884 -0.50795 -0.50750 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28110 Alpha virt. eigenvalues -- 0.14409 0.20668 0.28005 0.28801 0.30976 Alpha virt. eigenvalues -- 0.32786 0.33093 0.34113 0.37756 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41863 0.53018 0.53985 Alpha virt. eigenvalues -- 0.57299 0.57354 0.87997 0.88835 0.89368 Alpha virt. eigenvalues -- 0.93599 0.97955 0.98268 1.06958 1.07126 Alpha virt. eigenvalues -- 1.07489 1.09172 1.12139 1.14695 1.20019 Alpha virt. eigenvalues -- 1.26117 1.28949 1.29582 1.31540 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40622 1.41949 1.43380 Alpha virt. eigenvalues -- 1.45950 1.48852 1.61270 1.62681 1.67686 Alpha virt. eigenvalues -- 1.77723 1.95826 2.00013 2.28238 2.30768 Alpha virt. eigenvalues -- 2.75369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303605 0.438393 0.438403 -0.044497 -0.049751 0.407681 2 C 0.438393 5.372882 -0.112841 0.003387 0.000553 -0.042371 3 C 0.438403 -0.112841 5.372821 0.387644 0.397071 -0.042375 4 H -0.044497 0.003387 0.387644 0.471805 -0.024084 -0.002380 5 H -0.049751 0.000553 0.397071 -0.024084 0.474426 0.002275 6 H 0.407681 -0.042371 -0.042375 -0.002380 0.002275 0.468725 7 H -0.044497 0.387634 0.003387 -0.000062 -0.000042 -0.002381 8 H -0.049735 0.397075 0.000549 -0.000042 0.001855 0.002274 9 H 0.001079 0.000187 -0.010516 -0.000288 -0.000560 -0.000016 10 C -0.055703 -0.018435 0.093425 -0.010514 -0.020990 0.000213 11 C -0.052491 -0.055696 -0.055707 0.001079 -0.006387 0.000008 12 H -0.006386 0.000461 -0.020987 -0.000560 0.000958 0.000396 13 C -0.055692 0.093388 -0.018435 0.000187 0.000461 0.000219 14 H 0.000009 0.000219 0.000213 -0.000016 0.000397 0.000004 15 H 0.001082 -0.010535 0.000187 0.000000 -0.000011 -0.000016 16 H -0.006378 -0.020984 0.000459 -0.000011 -0.000005 0.000395 7 8 9 10 11 12 1 C -0.044497 -0.049735 0.001079 -0.055703 -0.052491 -0.006386 2 C 0.387634 0.397075 0.000187 -0.018435 -0.055696 0.000461 3 C 0.003387 0.000549 -0.010516 0.093425 -0.055707 -0.020987 4 H -0.000062 -0.000042 -0.000288 -0.010514 0.001079 -0.000560 5 H -0.000042 0.001855 -0.000560 -0.020990 -0.006387 0.000958 6 H -0.002381 0.002274 -0.000016 0.000213 0.000008 0.000396 7 H 0.471837 -0.024090 0.000000 0.000187 0.001082 -0.000011 8 H -0.024090 0.474405 -0.000011 0.000459 -0.006379 -0.000005 9 H 0.000000 -0.000011 0.471805 0.387644 -0.044497 -0.024083 10 C 0.000187 0.000459 0.387644 5.372821 0.438404 0.397069 11 C 0.001082 -0.006379 -0.044497 0.438404 5.303611 -0.049750 12 H -0.000011 -0.000005 -0.024083 0.397069 -0.049750 0.474422 13 C -0.010533 -0.020988 0.003387 -0.112842 0.438394 0.000553 14 H -0.000016 0.000395 -0.002380 -0.042376 0.407681 0.002275 15 H -0.000290 -0.000562 -0.000062 0.003387 -0.044497 -0.000042 16 H -0.000562 0.000957 -0.000042 0.000549 -0.049734 0.001855 13 14 15 16 1 C -0.055692 0.000009 0.001082 -0.006378 2 C 0.093388 0.000219 -0.010535 -0.020984 3 C -0.018435 0.000213 0.000187 0.000459 4 H 0.000187 -0.000016 0.000000 -0.000011 5 H 0.000461 0.000397 -0.000011 -0.000005 6 H 0.000219 0.000004 -0.000016 0.000395 7 H -0.010533 -0.000016 -0.000290 -0.000562 8 H -0.020988 0.000395 -0.000562 0.000957 9 H 0.003387 -0.002380 -0.000062 -0.000042 10 C -0.112842 -0.042376 0.003387 0.000549 11 C 0.438394 0.407681 -0.044497 -0.049734 12 H 0.000553 0.002275 -0.000042 0.001855 13 C 5.372883 -0.042372 0.387634 0.397074 14 H -0.042372 0.468730 -0.002381 0.002274 15 H 0.387634 -0.002381 0.471838 -0.024090 16 H 0.397074 0.002274 -0.024090 0.474401 Mulliken atomic charges: 1 1 C -0.225123 2 C -0.433316 3 C -0.433298 4 H 0.218353 5 H 0.223835 6 H 0.207347 7 H 0.218358 8 H 0.223843 9 H 0.218354 10 C -0.433297 11 C -0.225120 12 H 0.223834 13 C -0.433316 14 H 0.207345 15 H 0.218360 16 H 0.223842 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017776 2 C 0.008885 3 C 0.008889 10 C 0.008891 11 C -0.017775 13 C 0.008885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 570.0172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3643 YY= -35.6459 ZZ= -36.8786 XY= 0.0000 XZ= 2.0271 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4014 YY= 3.3170 ZZ= 2.0844 XY= 0.0000 XZ= 2.0271 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0067 XXZ= -0.0006 XZZ= 0.0003 YZZ= 0.0030 YYZ= 0.0001 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8134 YYYY= -308.2465 ZZZZ= -86.4839 XXXY= 0.0000 XXXZ= 13.2637 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 2.6532 ZZZY= 0.0000 XXYY= -111.4955 XXZZ= -73.4888 YYZZ= -68.8253 XXYZ= -0.0001 YYXZ= 4.0239 ZZXY= 0.0001 N-N= 2.317379108387D+02 E-N=-1.001815990463D+03 KE= 2.312257038776D+02 B after Tr= 1.750551 1.933398 0.952392 Rot= 0.690848 -0.524370 -0.159161 -0.471628 Ang= 92.61 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,1,B5,2,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,3,B8,1,A7,2,D6,0 C,3,B9,1,A8,2,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 C,11,B12,10,A11,3,D10,0 H,11,B13,10,A12,3,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.38929794 B2=1.38931922 B3=1.07599396 B4=1.07422668 B5=1.07585146 B6=1.07600799 B7=1.07423892 B8=2.45819553 B9=2.02087088 B10=1.38931831 B11=1.07422651 B12=1.38929729 B13=1.07585199 B14=1.07600822 B15=1.07423857 A1=120.49707057 A2=118.99466043 A3=118.86249436 A4=118.19525844 A5=118.99824312 A6=118.86909091 A7=127.32312332 A8=101.86156677 A9=101.86047922 A10=96.42949221 A11=120.49715106 A12=118.19256408 A13=118.99816846 A14=118.86896159 D1=-177.80349339 D2=35.82624925 D3=-159.69532646 D4=177.75629593 D5=-35.86284339 D6=-67.29915418 D7=-68.43702539 D8=54.98919091 D9=-66.34499652 D10=-68.43914614 D11=91.25436428 D12=177.75547202 D13=-35.86360171 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\25-Mar-2011\0\\# o pt=(ts,modredundant) freq rhf/3-21g geom=connectivity\\Title Card Requ ired\\0,1\C,0.0143365582,0.0269519229,0.0043107457\C,0.0310779298,0.08 24253128,1.3923997872\C,1.2007298585,0.0696756045,-0.7173910798\H,1.15 78122278,0.0610798433,-1.7924944165\H,2.0707322404,-0.4144796842,-0.31 40891257\H,-0.8990630644,0.2821995154,-0.5036323222\H,-0.9034819092,0. 0843270462,1.925679723\H,0.8312244981,-0.4014482358,1.9211919073\H,2.7 557254828,1.9629193414,-0.9182443656\C,1.8213203698,1.9639078839,-0.38 47191471\C,1.8384759946,2.0191372814,1.0033949604\H,1.0206266031,2.447 3537307,-0.9130487786\C,0.6523212736,1.976227898,1.7254356334\H,2.7520 54755,1.7638075003,1.5109755444\H,0.6955288829,1.9838449855,2.80054901 \H,-0.21774434,2.4609013714,1.3228614712\\Version=EM64L-G09RevB.01\Sta te=1-A\HF=-231.6193221\RMSD=2.250e-09\RMSF=3.797e-05\Dipole=-0.0000385 ,-0.0000027,0.0000625\Quadrupole=1.4315731,-3.5919769,2.1604038,-1.860 2351,-0.5622739,-0.9949407\PG=C01 [X(C6H10)]\\@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 56.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 03:35:00 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0143365582,0.0269519229,0.0043107457 C,0,0.0310779298,0.0824253128,1.3923997872 C,0,1.2007298585,0.0696756045,-0.7173910798 H,0,1.1578122278,0.0610798433,-1.7924944165 H,0,2.0707322404,-0.4144796842,-0.3140891257 H,0,-0.8990630644,0.2821995154,-0.5036323222 H,0,-0.9034819092,0.0843270462,1.925679723 H,0,0.8312244981,-0.4014482358,1.9211919073 H,0,2.7557254828,1.9629193414,-0.9182443656 C,0,1.8213203698,1.9639078839,-0.3847191471 C,0,1.8384759946,2.0191372814,1.0033949604 H,0,1.0206266031,2.4473537307,-0.9130487786 C,0,0.6523212736,1.976227898,1.7254356334 H,0,2.752054755,1.7638075003,1.5109755444 H,0,0.6955288829,1.9838449855,2.80054901 H,0,-0.21774434,2.4609013714,1.3228614712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0759 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6774 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.6775 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.6775 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(2,15) 2.4576 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.3925 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R13 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(3,9) 2.4582 calculate D2E/DX2 analytically ! ! R15 R(3,10) 2.0209 calculate D2E/DX2 analytically ! ! R16 R(3,11) 2.6774 calculate D2E/DX2 analytically ! ! R17 R(3,12) 2.3925 calculate D2E/DX2 analytically ! ! R18 R(4,10) 2.4582 calculate D2E/DX2 analytically ! ! R19 R(5,10) 2.3925 calculate D2E/DX2 analytically ! ! R20 R(7,13) 2.4576 calculate D2E/DX2 analytically ! ! R21 R(8,13) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.3893 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4971 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1953 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 96.2091 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 118.1931 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.2033 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 109.4362 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 109.4549 calculate D2E/DX2 analytically ! ! A8 A(10,1,13) 53.5513 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 118.9982 calculate D2E/DX2 analytically ! ! A10 A(1,2,8) 118.8691 calculate D2E/DX2 analytically ! ! A11 A(1,2,11) 83.7916 calculate D2E/DX2 analytically ! ! A12 A(1,2,15) 127.3463 calculate D2E/DX2 analytically ! ! A13 A(1,2,16) 90.5387 calculate D2E/DX2 analytically ! ! A14 A(7,2,8) 113.8139 calculate D2E/DX2 analytically ! ! A15 A(7,2,11) 131.0736 calculate D2E/DX2 analytically ! ! A16 A(7,2,15) 87.1044 calculate D2E/DX2 analytically ! ! A17 A(7,2,16) 85.5446 calculate D2E/DX2 analytically ! ! A18 A(8,2,11) 83.9458 calculate D2E/DX2 analytically ! ! A19 A(8,2,15) 82.2452 calculate D2E/DX2 analytically ! ! A20 A(8,2,16) 122.6546 calculate D2E/DX2 analytically ! ! A21 A(11,2,15) 48.784 calculate D2E/DX2 analytically ! ! A22 A(11,2,16) 49.2225 calculate D2E/DX2 analytically ! ! A23 A(15,2,16) 43.5815 calculate D2E/DX2 analytically ! ! A24 A(1,3,4) 118.9947 calculate D2E/DX2 analytically ! ! A25 A(1,3,5) 118.8625 calculate D2E/DX2 analytically ! ! A26 A(1,3,9) 127.3231 calculate D2E/DX2 analytically ! ! A27 A(1,3,11) 83.7959 calculate D2E/DX2 analytically ! ! A28 A(1,3,12) 90.5019 calculate D2E/DX2 analytically ! ! A29 A(4,3,5) 113.8176 calculate D2E/DX2 analytically ! ! A30 A(4,3,9) 87.1193 calculate D2E/DX2 analytically ! ! A31 A(4,3,11) 131.1098 calculate D2E/DX2 analytically ! ! A32 A(4,3,12) 85.5968 calculate D2E/DX2 analytically ! ! A33 A(5,3,9) 82.2691 calculate D2E/DX2 analytically ! ! A34 A(5,3,11) 83.9126 calculate D2E/DX2 analytically ! ! A35 A(5,3,12) 122.6549 calculate D2E/DX2 analytically ! ! A36 A(9,3,11) 48.7799 calculate D2E/DX2 analytically ! ! A37 A(9,3,12) 43.5755 calculate D2E/DX2 analytically ! ! A38 A(11,3,12) 49.2223 calculate D2E/DX2 analytically ! ! A39 A(1,10,4) 48.7795 calculate D2E/DX2 analytically ! ! A40 A(1,10,5) 49.2223 calculate D2E/DX2 analytically ! ! A41 A(1,10,9) 131.1081 calculate D2E/DX2 analytically ! ! A42 A(1,10,11) 83.7951 calculate D2E/DX2 analytically ! ! A43 A(1,10,12) 83.9147 calculate D2E/DX2 analytically ! ! A44 A(4,10,5) 43.5755 calculate D2E/DX2 analytically ! ! A45 A(4,10,9) 87.1182 calculate D2E/DX2 analytically ! ! A46 A(4,10,11) 127.3217 calculate D2E/DX2 analytically ! ! A47 A(4,10,12) 82.2714 calculate D2E/DX2 analytically ! ! A48 A(5,10,9) 85.595 calculate D2E/DX2 analytically ! ! A49 A(5,10,11) 90.5005 calculate D2E/DX2 analytically ! ! A50 A(5,10,12) 122.6574 calculate D2E/DX2 analytically ! ! A51 A(9,10,11) 118.9946 calculate D2E/DX2 analytically ! ! A52 A(9,10,12) 113.8179 calculate D2E/DX2 analytically ! ! A53 A(11,10,12) 118.8626 calculate D2E/DX2 analytically ! ! A54 A(2,11,3) 53.5517 calculate D2E/DX2 analytically ! ! A55 A(2,11,10) 96.2042 calculate D2E/DX2 analytically ! ! A56 A(2,11,14) 109.4514 calculate D2E/DX2 analytically ! ! A57 A(3,11,13) 96.21 calculate D2E/DX2 analytically ! ! A58 A(3,11,14) 109.4326 calculate D2E/DX2 analytically ! ! A59 A(10,11,13) 120.4972 calculate D2E/DX2 analytically ! ! A60 A(10,11,14) 118.1926 calculate D2E/DX2 analytically ! ! A61 A(13,11,14) 118.195 calculate D2E/DX2 analytically ! ! A62 A(1,13,7) 48.7836 calculate D2E/DX2 analytically ! ! A63 A(1,13,8) 49.2227 calculate D2E/DX2 analytically ! ! A64 A(1,13,11) 83.7908 calculate D2E/DX2 analytically ! ! A65 A(1,13,15) 131.0714 calculate D2E/DX2 analytically ! ! A66 A(1,13,16) 83.9488 calculate D2E/DX2 analytically ! ! A67 A(7,13,8) 43.5816 calculate D2E/DX2 analytically ! ! A68 A(7,13,11) 127.3447 calculate D2E/DX2 analytically ! ! A69 A(7,13,15) 87.103 calculate D2E/DX2 analytically ! ! A70 A(7,13,16) 82.2485 calculate D2E/DX2 analytically ! ! A71 A(8,13,11) 90.5372 calculate D2E/DX2 analytically ! ! A72 A(8,13,15) 85.5423 calculate D2E/DX2 analytically ! ! A73 A(8,13,16) 122.6583 calculate D2E/DX2 analytically ! ! A74 A(11,13,15) 118.9982 calculate D2E/DX2 analytically ! ! A75 A(11,13,16) 118.869 calculate D2E/DX2 analytically ! ! A76 A(15,13,16) 113.8141 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 177.7563 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -35.8628 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) 43.702 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) 67.2509 calculate D2E/DX2 analytically ! ! D5 D(3,1,2,16) 92.5524 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,7) 18.061 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,8) 164.4418 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,11) -115.9933 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -92.4444 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,16) -67.143 calculate D2E/DX2 analytically ! ! D11 D(10,1,2,7) 134.0442 calculate D2E/DX2 analytically ! ! D12 D(10,1,2,8) -79.575 calculate D2E/DX2 analytically ! ! D13 D(10,1,2,11) -0.0101 calculate D2E/DX2 analytically ! ! D14 D(10,1,2,15) 23.5388 calculate D2E/DX2 analytically ! ! D15 D(10,1,2,16) 48.8402 calculate D2E/DX2 analytically ! ! D16 D(2,1,3,4) -177.8035 calculate D2E/DX2 analytically ! ! D17 D(2,1,3,5) 35.8262 calculate D2E/DX2 analytically ! ! D18 D(2,1,3,9) -67.2992 calculate D2E/DX2 analytically ! ! D19 D(2,1,3,11) -43.704 calculate D2E/DX2 analytically ! ! D20 D(2,1,3,12) -92.5602 calculate D2E/DX2 analytically ! ! D21 D(6,1,3,4) -18.1077 calculate D2E/DX2 analytically ! ! D22 D(6,1,3,5) -164.478 calculate D2E/DX2 analytically ! ! D23 D(6,1,3,9) 92.3966 calculate D2E/DX2 analytically ! ! D24 D(6,1,3,11) 115.9918 calculate D2E/DX2 analytically ! ! D25 D(6,1,3,12) 67.1355 calculate D2E/DX2 analytically ! ! D26 D(13,1,3,4) -134.1088 calculate D2E/DX2 analytically ! ! D27 D(13,1,3,5) 79.521 calculate D2E/DX2 analytically ! ! D28 D(13,1,3,9) -23.6044 calculate D2E/DX2 analytically ! ! D29 D(13,1,3,11) -0.0093 calculate D2E/DX2 analytically ! ! D30 D(13,1,3,12) -48.8655 calculate D2E/DX2 analytically ! ! D31 D(2,1,10,4) 154.9831 calculate D2E/DX2 analytically ! ! D32 D(2,1,10,5) 96.0683 calculate D2E/DX2 analytically ! ! D33 D(2,1,10,9) 123.5408 calculate D2E/DX2 analytically ! ! D34 D(2,1,10,11) 0.0195 calculate D2E/DX2 analytically ! ! D35 D(2,1,10,12) -119.9737 calculate D2E/DX2 analytically ! ! D36 D(6,1,10,4) -82.1713 calculate D2E/DX2 analytically ! ! D37 D(6,1,10,5) -141.0862 calculate D2E/DX2 analytically ! ! D38 D(6,1,10,9) -113.6136 calculate D2E/DX2 analytically ! ! D39 D(6,1,10,11) 122.8651 calculate D2E/DX2 analytically ! ! D40 D(6,1,10,12) 2.8719 calculate D2E/DX2 analytically ! ! D41 D(13,1,10,4) 177.5485 calculate D2E/DX2 analytically ! ! D42 D(13,1,10,5) 118.6336 calculate D2E/DX2 analytically ! ! D43 D(13,1,10,9) 146.1061 calculate D2E/DX2 analytically ! ! D44 D(13,1,10,11) 22.5848 calculate D2E/DX2 analytically ! ! D45 D(13,1,10,12) -97.4084 calculate D2E/DX2 analytically ! ! D46 D(3,1,13,7) -155.005 calculate D2E/DX2 analytically ! ! D47 D(3,1,13,8) -96.0836 calculate D2E/DX2 analytically ! ! D48 D(3,1,13,11) 0.0179 calculate D2E/DX2 analytically ! ! D49 D(3,1,13,15) -123.4878 calculate D2E/DX2 analytically ! ! D50 D(3,1,13,16) 120.012 calculate D2E/DX2 analytically ! ! D51 D(6,1,13,7) 82.148 calculate D2E/DX2 analytically ! ! D52 D(6,1,13,8) 141.0694 calculate D2E/DX2 analytically ! ! D53 D(6,1,13,11) -122.8291 calculate D2E/DX2 analytically ! ! D54 D(6,1,13,15) 113.6652 calculate D2E/DX2 analytically ! ! D55 D(6,1,13,16) -2.835 calculate D2E/DX2 analytically ! ! D56 D(10,1,13,7) -177.6082 calculate D2E/DX2 analytically ! ! D57 D(10,1,13,8) -118.6868 calculate D2E/DX2 analytically ! ! D58 D(10,1,13,11) -22.5854 calculate D2E/DX2 analytically ! ! D59 D(10,1,13,15) -146.0911 calculate D2E/DX2 analytically ! ! D60 D(10,1,13,16) 97.4088 calculate D2E/DX2 analytically ! ! D61 D(1,2,11,3) -22.5844 calculate D2E/DX2 analytically ! ! D62 D(1,2,11,10) 0.0195 calculate D2E/DX2 analytically ! ! D63 D(1,2,11,14) -122.8261 calculate D2E/DX2 analytically ! ! D64 D(7,2,11,3) -146.092 calculate D2E/DX2 analytically ! ! D65 D(7,2,11,10) -123.488 calculate D2E/DX2 analytically ! ! D66 D(7,2,11,14) 113.6664 calculate D2E/DX2 analytically ! ! D67 D(8,2,11,3) 97.4103 calculate D2E/DX2 analytically ! ! D68 D(8,2,11,10) 120.0142 calculate D2E/DX2 analytically ! ! D69 D(8,2,11,14) -2.8314 calculate D2E/DX2 analytically ! ! D70 D(15,2,11,3) -177.6085 calculate D2E/DX2 analytically ! ! D71 D(15,2,11,10) -155.0045 calculate D2E/DX2 analytically ! ! D72 D(15,2,11,14) 82.1499 calculate D2E/DX2 analytically ! ! D73 D(16,2,11,3) -118.6873 calculate D2E/DX2 analytically ! ! D74 D(16,2,11,10) -96.0834 calculate D2E/DX2 analytically ! ! D75 D(16,2,11,14) 141.071 calculate D2E/DX2 analytically ! ! D76 D(1,3,11,2) 22.5839 calculate D2E/DX2 analytically ! ! D77 D(1,3,11,13) 0.0179 calculate D2E/DX2 analytically ! ! D78 D(1,3,11,14) 122.8623 calculate D2E/DX2 analytically ! ! D79 D(4,3,11,2) 146.1068 calculate D2E/DX2 analytically ! ! D80 D(4,3,11,13) 123.5408 calculate D2E/DX2 analytically ! ! D81 D(4,3,11,14) -113.6148 calculate D2E/DX2 analytically ! ! D82 D(5,3,11,2) -97.4095 calculate D2E/DX2 analytically ! ! D83 D(5,3,11,13) -119.9755 calculate D2E/DX2 analytically ! ! D84 D(5,3,11,14) 2.8689 calculate D2E/DX2 analytically ! ! D85 D(9,3,11,2) 177.5485 calculate D2E/DX2 analytically ! ! D86 D(9,3,11,13) 154.9825 calculate D2E/DX2 analytically ! ! D87 D(9,3,11,14) -82.1731 calculate D2E/DX2 analytically ! ! D88 D(12,3,11,2) 118.6338 calculate D2E/DX2 analytically ! ! D89 D(12,3,11,13) 96.0678 calculate D2E/DX2 analytically ! ! D90 D(12,3,11,14) -141.0878 calculate D2E/DX2 analytically ! ! D91 D(1,10,11,2) -0.0101 calculate D2E/DX2 analytically ! ! D92 D(1,10,11,13) -43.7064 calculate D2E/DX2 analytically ! ! D93 D(1,10,11,14) 115.9871 calculate D2E/DX2 analytically ! ! D94 D(4,10,11,2) -23.6056 calculate D2E/DX2 analytically ! ! D95 D(4,10,11,13) -67.3018 calculate D2E/DX2 analytically ! ! D96 D(4,10,11,14) 92.3917 calculate D2E/DX2 analytically ! ! D97 D(5,10,11,2) -48.8664 calculate D2E/DX2 analytically ! ! D98 D(5,10,11,13) -92.5627 calculate D2E/DX2 analytically ! ! D99 D(5,10,11,14) 67.1308 calculate D2E/DX2 analytically ! ! D100 D(9,10,11,2) -134.1069 calculate D2E/DX2 analytically ! ! D101 D(9,10,11,13) -177.8032 calculate D2E/DX2 analytically ! ! D102 D(9,10,11,14) -18.1097 calculate D2E/DX2 analytically ! ! D103 D(12,10,11,2) 79.5221 calculate D2E/DX2 analytically ! ! D104 D(12,10,11,13) 35.8259 calculate D2E/DX2 analytically ! ! D105 D(12,10,11,14) -164.4806 calculate D2E/DX2 analytically ! ! D106 D(3,11,13,1) -0.0093 calculate D2E/DX2 analytically ! ! D107 D(3,11,13,7) 23.54 calculate D2E/DX2 analytically ! ! D108 D(3,11,13,8) 48.8414 calculate D2E/DX2 analytically ! ! D109 D(3,11,13,15) 134.0418 calculate D2E/DX2 analytically ! ! D110 D(3,11,13,16) -79.5772 calculate D2E/DX2 analytically ! ! D111 D(10,11,13,1) 43.7044 calculate D2E/DX2 analytically ! ! D112 D(10,11,13,7) 67.2537 calculate D2E/DX2 analytically ! ! D113 D(10,11,13,8) 92.555 calculate D2E/DX2 analytically ! ! D114 D(10,11,13,15) 177.7555 calculate D2E/DX2 analytically ! ! D115 D(10,11,13,16) -35.8636 calculate D2E/DX2 analytically ! ! D116 D(14,11,13,1) -115.9887 calculate D2E/DX2 analytically ! ! D117 D(14,11,13,7) -92.4394 calculate D2E/DX2 analytically ! ! D118 D(14,11,13,8) -67.138 calculate D2E/DX2 analytically ! ! D119 D(14,11,13,15) 18.0624 calculate D2E/DX2 analytically ! ! D120 D(14,11,13,16) 164.4434 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014337 0.026952 0.004311 2 6 0 0.031078 0.082425 1.392400 3 6 0 1.200730 0.069676 -0.717391 4 1 0 1.157812 0.061080 -1.792494 5 1 0 2.070732 -0.414480 -0.314089 6 1 0 -0.899063 0.282200 -0.503632 7 1 0 -0.903482 0.084327 1.925680 8 1 0 0.831224 -0.401448 1.921192 9 1 0 2.755725 1.962919 -0.918244 10 6 0 1.821320 1.963908 -0.384719 11 6 0 1.838476 2.019137 1.003395 12 1 0 1.020627 2.447354 -0.913049 13 6 0 0.652321 1.976228 1.725436 14 1 0 2.752055 1.763808 1.510976 15 1 0 0.695529 1.983845 2.800549 16 1 0 -0.217744 2.460901 1.322861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389298 0.000000 3 C 1.389319 2.412357 0.000000 4 H 2.130073 3.378393 1.075994 0.000000 5 H 2.127206 2.705404 1.074227 1.801461 0.000000 6 H 1.075851 2.121323 2.121318 2.437375 3.056300 7 H 2.130104 1.076008 3.378423 4.251387 3.756504 8 H 2.127267 1.074239 2.705663 3.756602 2.555979 9 H 3.480559 4.037207 2.458196 2.633369 2.546811 10 C 2.677374 3.146919 2.020871 2.458217 2.392472 11 C 2.880010 2.677474 2.677354 3.480559 2.777085 12 H 2.777141 3.447780 2.392503 2.546870 3.106697 13 C 2.677494 2.020729 3.146918 4.037220 3.447758 14 H 3.575165 3.200753 3.200361 4.043984 2.922327 15 H 3.480288 2.457596 4.036728 5.000678 4.164627 16 H 2.777867 2.392467 3.448574 4.166142 4.023002 6 7 8 9 10 6 H 0.000000 7 H 2.437361 0.000000 8 H 3.056312 1.801445 0.000000 9 H 4.044033 5.000681 4.166094 0.000000 10 C 3.200433 4.036746 3.448540 1.075994 0.000000 11 C 3.575221 3.480292 2.777794 2.130072 1.389318 12 H 2.922452 4.164669 4.022992 1.801464 1.074227 13 C 3.200823 2.457623 2.392419 3.378392 2.412356 14 H 4.425434 4.044204 2.923388 2.437369 2.121312 15 H 4.044247 2.632565 2.545841 4.251385 3.378422 16 H 2.923528 2.545924 3.106667 3.756603 2.705664 11 12 13 14 15 11 C 0.000000 12 H 2.127206 0.000000 13 C 1.389297 2.705404 0.000000 14 H 1.075852 3.056301 2.121319 0.000000 15 H 2.130102 3.756506 1.076008 2.437358 0.000000 16 H 2.127265 2.555981 1.074239 3.056310 1.801447 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 -1.413016 -0.000075 -0.277521 2 6 0 -0.977256 1.206193 0.256502 3 6 0 -0.977220 -1.206164 0.256932 4 1 0 -1.301746 -2.125746 -0.197837 5 1 0 -0.822693 -1.277641 1.317580 6 1 0 -1.805493 -0.000275 -1.279228 7 1 0 -1.301156 2.125641 -0.199017 8 1 0 -0.823264 1.278338 1.317196 9 1 0 1.301726 -2.125749 0.197847 10 6 0 0.977225 -1.206167 -0.256939 11 6 0 1.413002 -0.000079 0.277530 12 1 0 0.822734 -1.277644 -1.317593 13 6 0 0.977268 1.206190 -0.256510 14 1 0 1.805402 -0.000283 1.279268 15 1 0 1.301142 2.125635 0.199032 16 1 0 0.823332 1.278337 -1.317211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909698 4.0316487 2.4708230 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 231.7379108387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -231.619322131 A.U. after 1 cycles Convg = 0.1820D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.38D-10 5.52D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 1.52D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.06D-12 4.51D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.32D-14 8.36D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.04D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10047 -1.03228 -0.95515 -0.87206 Alpha occ. eigenvalues -- -0.76457 -0.74762 -0.65469 -0.63082 -0.60678 Alpha occ. eigenvalues -- -0.57219 -0.52884 -0.50795 -0.50750 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28110 Alpha virt. eigenvalues -- 0.14409 0.20668 0.28005 0.28801 0.30976 Alpha virt. eigenvalues -- 0.32786 0.33093 0.34113 0.37756 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41863 0.53018 0.53985 Alpha virt. eigenvalues -- 0.57299 0.57354 0.87997 0.88835 0.89368 Alpha virt. eigenvalues -- 0.93599 0.97955 0.98268 1.06958 1.07126 Alpha virt. eigenvalues -- 1.07489 1.09172 1.12139 1.14695 1.20019 Alpha virt. eigenvalues -- 1.26117 1.28949 1.29582 1.31540 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40622 1.41949 1.43380 Alpha virt. eigenvalues -- 1.45950 1.48852 1.61270 1.62681 1.67686 Alpha virt. eigenvalues -- 1.77723 1.95826 2.00013 2.28238 2.30768 Alpha virt. eigenvalues -- 2.75369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303605 0.438393 0.438403 -0.044497 -0.049751 0.407681 2 C 0.438393 5.372882 -0.112841 0.003387 0.000553 -0.042371 3 C 0.438403 -0.112841 5.372821 0.387644 0.397071 -0.042375 4 H -0.044497 0.003387 0.387644 0.471805 -0.024084 -0.002380 5 H -0.049751 0.000553 0.397071 -0.024084 0.474426 0.002275 6 H 0.407681 -0.042371 -0.042375 -0.002380 0.002275 0.468725 7 H -0.044497 0.387634 0.003387 -0.000062 -0.000042 -0.002381 8 H -0.049735 0.397075 0.000549 -0.000042 0.001855 0.002274 9 H 0.001079 0.000187 -0.010516 -0.000288 -0.000560 -0.000016 10 C -0.055703 -0.018435 0.093425 -0.010514 -0.020990 0.000213 11 C -0.052491 -0.055696 -0.055707 0.001079 -0.006387 0.000008 12 H -0.006386 0.000461 -0.020987 -0.000560 0.000958 0.000396 13 C -0.055692 0.093388 -0.018435 0.000187 0.000461 0.000219 14 H 0.000009 0.000219 0.000213 -0.000016 0.000397 0.000004 15 H 0.001082 -0.010535 0.000187 0.000000 -0.000011 -0.000016 16 H -0.006378 -0.020984 0.000459 -0.000011 -0.000005 0.000395 7 8 9 10 11 12 1 C -0.044497 -0.049735 0.001079 -0.055703 -0.052491 -0.006386 2 C 0.387634 0.397075 0.000187 -0.018435 -0.055696 0.000461 3 C 0.003387 0.000549 -0.010516 0.093425 -0.055707 -0.020987 4 H -0.000062 -0.000042 -0.000288 -0.010514 0.001079 -0.000560 5 H -0.000042 0.001855 -0.000560 -0.020990 -0.006387 0.000958 6 H -0.002381 0.002274 -0.000016 0.000213 0.000008 0.000396 7 H 0.471837 -0.024090 0.000000 0.000187 0.001082 -0.000011 8 H -0.024090 0.474405 -0.000011 0.000459 -0.006379 -0.000005 9 H 0.000000 -0.000011 0.471805 0.387644 -0.044497 -0.024083 10 C 0.000187 0.000459 0.387644 5.372821 0.438404 0.397069 11 C 0.001082 -0.006379 -0.044497 0.438404 5.303611 -0.049750 12 H -0.000011 -0.000005 -0.024083 0.397069 -0.049750 0.474422 13 C -0.010533 -0.020988 0.003387 -0.112842 0.438394 0.000553 14 H -0.000016 0.000395 -0.002380 -0.042376 0.407681 0.002275 15 H -0.000290 -0.000562 -0.000062 0.003387 -0.044497 -0.000042 16 H -0.000562 0.000957 -0.000042 0.000549 -0.049734 0.001855 13 14 15 16 1 C -0.055692 0.000009 0.001082 -0.006378 2 C 0.093388 0.000219 -0.010535 -0.020984 3 C -0.018435 0.000213 0.000187 0.000459 4 H 0.000187 -0.000016 0.000000 -0.000011 5 H 0.000461 0.000397 -0.000011 -0.000005 6 H 0.000219 0.000004 -0.000016 0.000395 7 H -0.010533 -0.000016 -0.000290 -0.000562 8 H -0.020988 0.000395 -0.000562 0.000957 9 H 0.003387 -0.002380 -0.000062 -0.000042 10 C -0.112842 -0.042376 0.003387 0.000549 11 C 0.438394 0.407681 -0.044497 -0.049734 12 H 0.000553 0.002275 -0.000042 0.001855 13 C 5.372883 -0.042372 0.387634 0.397074 14 H -0.042372 0.468730 -0.002381 0.002274 15 H 0.387634 -0.002381 0.471838 -0.024090 16 H 0.397074 0.002274 -0.024090 0.474401 Mulliken atomic charges: 1 1 C -0.225123 2 C -0.433316 3 C -0.433298 4 H 0.218353 5 H 0.223835 6 H 0.207347 7 H 0.218358 8 H 0.223843 9 H 0.218354 10 C -0.433297 11 C -0.225120 12 H 0.223834 13 C -0.433316 14 H 0.207345 15 H 0.218360 16 H 0.223842 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017776 2 C 0.008885 3 C 0.008889 10 C 0.008891 11 C -0.017775 13 C 0.008885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212328 2 C 0.084237 3 C 0.084233 4 H 0.017951 5 H -0.009750 6 H 0.027457 7 H 0.017933 8 H -0.009734 9 H 0.017951 10 C 0.084236 11 C -0.212334 12 H -0.009748 13 C 0.084238 14 H 0.027457 15 H 0.017933 16 H -0.009732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184870 2 C 0.092436 3 C 0.092434 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092439 11 C -0.184877 12 H 0.000000 13 C 0.092439 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.0172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3643 YY= -35.6459 ZZ= -36.8786 XY= 0.0000 XZ= 2.0271 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4014 YY= 3.3170 ZZ= 2.0844 XY= 0.0000 XZ= 2.0271 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0067 XXZ= -0.0006 XZZ= 0.0003 YZZ= 0.0030 YYZ= 0.0001 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8134 YYYY= -308.2465 ZZZZ= -86.4839 XXXY= 0.0000 XXXZ= 13.2637 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 2.6532 ZZZY= 0.0000 XXYY= -111.4955 XXZZ= -73.4888 YYZZ= -68.8253 XXYZ= -0.0001 YYXZ= 4.0239 ZZXY= 0.0001 N-N= 2.317379108387D+02 E-N=-1.001815990465D+03 KE= 2.312257038769D+02 Exact polarizability: 64.193 0.000 70.944 5.809 0.000 49.755 Approx polarizability: 63.898 0.000 69.196 7.406 0.000 45.866 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0600 -4.0238 0.0001 0.0004 0.0005 6.4743 Low frequencies --- 8.1236 209.4972 395.4878 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0600 209.4971 395.4878 Red. masses -- 9.8781 2.2189 6.7593 Frc consts -- 3.8949 0.0574 0.6229 IR Inten -- 5.8698 1.5682 0.0000 Raman Activ -- 0.0000 0.0000 16.8713 Depolar (P) -- 0.5051 0.4865 0.3831 Depolar (U) -- 0.6711 0.6546 0.5540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 5 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 8 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 9 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.0971 421.9983 496.9761 Red. masses -- 4.3752 1.9982 1.8038 Frc consts -- 0.4528 0.2097 0.2625 IR Inten -- 0.0005 6.3476 0.0000 Raman Activ -- 17.2227 0.0015 3.8848 Depolar (P) -- 0.7500 0.7499 0.5423 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 9 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 12 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0553 574.6573 876.0358 Red. masses -- 1.5773 2.6386 1.6028 Frc consts -- 0.2591 0.5134 0.7247 IR Inten -- 1.2908 0.0000 171.4182 Raman Activ -- 0.0000 36.2075 0.0015 Depolar (P) -- 0.7456 0.7495 0.7229 Depolar (U) -- 0.8542 0.8568 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.4765 905.0239 909.4557 Red. masses -- 1.3908 1.1818 1.1447 Frc consts -- 0.6295 0.5703 0.5578 IR Inten -- 0.0268 30.2816 0.0001 Raman Activ -- 9.7705 0.0001 0.7417 Depolar (P) -- 0.7221 0.5657 0.7500 Depolar (U) -- 0.8386 0.7226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 6 -0.01 0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 3 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 -0.30 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 5 1 0.13 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.30 0.02 0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 10 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 11 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 12 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1018.9848 1087.1298 1097.0662 Red. masses -- 1.2974 1.9476 1.2731 Frc consts -- 0.7937 1.3562 0.9028 IR Inten -- 3.5010 0.0000 38.5339 Raman Activ -- 0.0000 36.4249 0.0000 Depolar (P) -- 0.2143 0.1280 0.7084 Depolar (U) -- 0.3530 0.2270 0.8293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 2 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 4 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 5 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 9 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 10 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 11 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 12 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4454 1135.3538 1137.1740 Red. masses -- 1.0525 1.7037 1.0262 Frc consts -- 0.7605 1.2939 0.7818 IR Inten -- 0.0000 4.3078 2.7720 Raman Activ -- 3.5607 0.0000 0.0000 Depolar (P) -- 0.7500 0.5533 0.6635 Depolar (U) -- 0.8571 0.7124 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 4 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 -0.24 -0.12 -0.06 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9098 1221.7601 1247.2535 Red. masses -- 1.2575 1.1709 1.2331 Frc consts -- 1.0054 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9797 12.6318 7.7223 Depolar (P) -- 0.6650 0.0864 0.7500 Depolar (U) -- 0.7988 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 3 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 6 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 10 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 11 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 12 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 13 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0180 1367.7575 1391.5605 Red. masses -- 1.3423 1.4595 1.8717 Frc consts -- 1.2696 1.6087 2.1355 IR Inten -- 6.1461 2.9565 0.0000 Raman Activ -- 0.0001 0.0000 23.8865 Depolar (P) -- 0.7463 0.1444 0.2111 Depolar (U) -- 0.8547 0.2523 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.7993 1414.4090 1575.2194 Red. masses -- 1.3658 1.9616 1.4009 Frc consts -- 1.6039 2.3121 2.0480 IR Inten -- 0.0001 1.1691 4.9267 Raman Activ -- 26.1035 0.0019 0.0000 Depolar (P) -- 0.7500 0.7500 0.6450 Depolar (U) -- 0.8571 0.8571 0.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 3 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 10 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9812 1677.6628 1679.4614 Red. masses -- 1.2443 1.4315 1.2230 Frc consts -- 1.8908 2.3739 2.0324 IR Inten -- 0.0000 0.1970 11.5391 Raman Activ -- 18.3243 0.0012 0.0000 Depolar (P) -- 0.7500 0.7468 0.7474 Depolar (U) -- 0.8571 0.8551 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.01 0.11 0.34 0.03 -0.07 -0.33 -0.05 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 9 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 11 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 12 1 0.08 -0.26 0.01 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6960 1731.8667 3299.1565 Red. masses -- 1.2184 2.5148 1.0604 Frc consts -- 2.0278 4.4440 6.8005 IR Inten -- 0.0000 0.0000 18.6707 Raman Activ -- 18.7602 3.3346 0.7145 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 2 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 3 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 4 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.28 0.14 5 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.21 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.12 -0.36 0.19 8 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.29 9 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 0.10 -0.28 0.14 10 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 11 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 12 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.21 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.12 0.36 0.19 16 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.29 34 35 36 A A A Frequencies -- 3299.6729 3303.9592 3306.0279 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8394 6.8073 IR Inten -- 0.2789 0.0255 42.2178 Raman Activ -- 48.1583 149.0398 0.0774 Depolar (P) -- 0.7500 0.2693 0.3400 Depolar (U) -- 0.8571 0.4244 0.5075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.12 -0.36 -0.19 -0.10 -0.29 -0.15 0.11 0.32 0.17 5 1 0.06 -0.01 0.35 0.04 -0.01 0.22 -0.06 0.02 -0.34 6 1 0.01 0.00 0.03 0.14 0.00 0.36 0.00 0.00 -0.01 7 1 0.09 -0.28 0.15 -0.10 0.30 -0.16 -0.11 0.30 -0.16 8 1 -0.05 -0.01 -0.29 0.04 0.01 0.24 0.05 0.01 0.33 9 1 -0.12 0.36 -0.19 0.10 -0.29 0.15 -0.11 0.32 -0.17 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 12 1 0.06 0.01 0.35 -0.04 -0.01 -0.22 0.06 0.02 0.34 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.01 0.00 0.03 -0.14 0.00 -0.36 0.00 0.00 0.01 15 1 0.09 0.28 0.15 0.10 0.30 0.16 0.11 0.30 0.16 16 1 -0.05 0.01 -0.29 -0.04 0.01 -0.24 -0.05 0.01 -0.33 37 38 39 A A A Frequencies -- 3316.8888 3319.4690 3372.4880 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4692 IR Inten -- 26.6266 0.0002 6.2257 Raman Activ -- 0.0003 320.3401 0.0249 Depolar (P) -- 0.3449 0.1411 0.6510 Depolar (U) -- 0.5129 0.2473 0.7886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.37 9 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 11 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 12 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.37 40 41 42 A A A Frequencies -- 3378.1236 3378.4801 3383.0041 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0014 0.0109 43.3319 Raman Activ -- 124.6783 93.1395 0.0221 Depolar (P) -- 0.6447 0.7500 0.7500 Depolar (U) -- 0.7840 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.10 0.29 0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.09 -0.28 0.13 -0.10 0.28 -0.14 -0.09 0.26 -0.13 8 1 0.06 0.03 0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 9 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.37 13 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 -0.28 -0.13 -0.10 -0.28 -0.14 -0.09 -0.26 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10674 447.64347 730.42107 X 0.99990 0.00000 0.01382 Y 0.00000 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19349 0.11858 Rotational constants (GHZ): 4.59097 4.03165 2.47082 1 imaginary frequencies ignored. Zero-point vibrational energy 400692.4 (Joules/Mol) 95.76778 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 569.02 602.99 607.16 715.04 (Kelvin) 759.75 826.80 1260.42 1261.05 1302.13 1308.50 1466.09 1564.14 1578.43 1593.36 1633.52 1636.14 1676.04 1757.84 1794.52 1822.95 1967.90 2002.14 2031.26 2035.02 2266.39 2310.65 2413.78 2416.37 2418.14 2491.77 4746.74 4747.49 4753.65 4756.63 4772.26 4775.97 4852.25 4860.36 4860.87 4867.38 Zero-point correction= 0.152616 (Hartree/Particle) Thermal correction to Energy= 0.157976 Thermal correction to Enthalpy= 0.158920 Thermal correction to Gibbs Free Energy= 0.124109 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.852 73.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.891 7.783 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.820570D-57 -57.085884 -131.445107 Total V=0 0.129511D+14 13.112305 30.192199 Vib (Bot) 0.218758D-69 -69.660036 -160.398161 Vib (Bot) 1 0.948253D+00 -0.023076 -0.053134 Vib (Bot) 2 0.452158D+00 -0.344710 -0.793723 Vib (Bot) 3 0.419260D+00 -0.377517 -0.869265 Vib (Bot) 4 0.415454D+00 -0.381477 -0.878383 Vib (Bot) 5 0.331593D+00 -0.479395 -1.103848 Vib (Bot) 6 0.303412D+00 -0.517967 -1.192662 Vib (Bot) 7 0.266588D+00 -0.574159 -1.322051 Vib (V=0) 0.345266D+01 0.538153 1.239144 Vib (V=0) 1 0.157200D+01 0.196452 0.452349 Vib (V=0) 2 0.117413D+01 0.069715 0.160525 Vib (V=0) 3 0.115252D+01 0.061647 0.141948 Vib (V=0) 4 0.115008D+01 0.060727 0.139830 Vib (V=0) 5 0.109996D+01 0.041377 0.095275 Vib (V=0) 6 0.108486D+01 0.035373 0.081449 Vib (V=0) 7 0.106663D+01 0.028014 0.064504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128338D+06 5.108354 11.762421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077097 0.000128384 0.000021080 2 6 0.000003680 -0.000026074 0.000020516 3 6 -0.000013759 -0.000056494 0.000031059 4 1 0.000028828 0.000057712 -0.000003377 5 1 0.000021270 0.000010418 -0.000002997 6 1 0.000005358 0.000016688 0.000003578 7 1 0.000012154 0.000015593 0.000006700 8 1 0.000015298 0.000024991 0.000005347 9 1 -0.000012920 -0.000057077 -0.000025779 10 6 -0.000018256 0.000055938 0.000027736 11 6 -0.000059007 -0.000128395 -0.000052971 12 1 -0.000009424 -0.000011459 -0.000019857 13 6 -0.000018232 0.000026132 0.000008501 14 1 -0.000005689 -0.000014866 -0.000002137 15 1 -0.000012221 -0.000014392 -0.000006847 16 1 -0.000014177 -0.000027099 -0.000010552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128395 RMS 0.000037975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029749 RMS 0.000008415 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03004 0.00239 0.00452 0.00653 0.00739 Eigenvalues --- 0.00888 0.00939 0.01090 0.01217 0.01529 Eigenvalues --- 0.01704 0.01814 0.01929 0.01943 0.02125 Eigenvalues --- 0.02167 0.02339 0.02363 0.02717 0.02860 Eigenvalues --- 0.03613 0.03870 0.04665 0.04826 0.04882 Eigenvalues --- 0.05525 0.06491 0.08550 0.21534 0.26156 Eigenvalues --- 0.26257 0.27184 0.28069 0.28094 0.28578 Eigenvalues --- 0.29880 0.31011 0.32933 0.33857 0.36481 Eigenvalues --- 0.39008 0.39054 Eigenvectors required to have negative eigenvalues: R15 R9 R18 R14 R20 1 0.31040 -0.31037 0.19496 0.19496 -0.19488 R10 D12 D110 D27 D103 1 -0.19487 -0.12524 -0.12524 -0.12519 -0.12519 Angle between quadratic step and forces= 42.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036214 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 0.00000 0.00000 -0.00006 -0.00006 2.62534 R2 2.62543 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R3 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R4 5.05950 -0.00003 0.00000 -0.00116 -0.00116 5.05834 R5 5.05973 -0.00003 0.00000 -0.00139 -0.00139 5.05834 R6 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 5.05969 -0.00003 0.00000 -0.00135 -0.00135 5.05834 R9 3.81862 -0.00001 0.00000 -0.00056 -0.00056 3.81806 R10 4.64418 -0.00001 0.00000 -0.00088 -0.00088 4.64331 R11 4.52111 -0.00001 0.00000 -0.00041 -0.00041 4.52070 R12 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R13 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R14 4.64532 -0.00002 0.00000 -0.00201 -0.00201 4.64331 R15 3.81889 -0.00001 0.00000 -0.00083 -0.00083 3.81806 R16 5.05947 -0.00003 0.00000 -0.00112 -0.00112 5.05834 R17 4.52118 0.00000 0.00000 -0.00048 -0.00048 4.52070 R18 4.64536 -0.00002 0.00000 -0.00205 -0.00205 4.64331 R19 4.52112 0.00000 0.00000 -0.00042 -0.00042 4.52070 R20 4.64423 -0.00001 0.00000 -0.00093 -0.00093 4.64331 R21 4.52102 -0.00001 0.00000 -0.00032 -0.00032 4.52070 R22 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R23 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R24 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R25 2.62539 0.00000 0.00000 -0.00005 -0.00005 2.62534 R26 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R27 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R28 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.10307 0.00002 0.00000 0.00007 0.00007 2.10314 A2 2.06290 -0.00001 0.00000 -0.00007 -0.00007 2.06283 A3 1.67916 0.00001 0.00000 0.00027 0.00027 1.67943 A4 2.06286 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A5 1.67906 0.00002 0.00000 0.00037 0.00037 1.67943 A6 1.91002 -0.00001 0.00000 -0.00040 -0.00040 1.90962 A7 1.91035 -0.00001 0.00000 -0.00073 -0.00073 1.90962 A8 0.93465 0.00001 0.00000 0.00025 0.00025 0.93489 A9 2.07691 0.00001 0.00000 0.00016 0.00016 2.07707 A10 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A11 1.46244 -0.00002 0.00000 -0.00028 -0.00028 1.46216 A12 2.22261 -0.00001 0.00000 -0.00033 -0.00033 2.22228 A13 1.58020 -0.00001 0.00000 -0.00066 -0.00066 1.57954 A14 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A15 2.28767 0.00000 0.00000 -0.00003 -0.00003 2.28763 A16 1.52026 -0.00001 0.00000 -0.00045 -0.00045 1.51981 A17 1.49304 0.00000 0.00000 -0.00006 -0.00006 1.49298 A18 1.46513 0.00000 0.00000 -0.00025 -0.00025 1.46488 A19 1.43545 0.00000 0.00000 0.00024 0.00024 1.43569 A20 2.14073 0.00000 0.00000 0.00019 0.00019 2.14092 A21 0.85144 0.00001 0.00000 0.00024 0.00024 0.85169 A22 0.85910 0.00000 0.00000 0.00021 0.00021 0.85930 A23 0.76064 0.00000 0.00000 0.00013 0.00013 0.76077 A24 2.07685 0.00001 0.00000 0.00023 0.00023 2.07707 A25 2.07454 0.00000 0.00000 0.00020 0.00020 2.07474 A26 2.22221 0.00000 0.00000 0.00007 0.00007 2.22228 A27 1.46251 -0.00001 0.00000 -0.00036 -0.00036 1.46216 A28 1.57956 -0.00001 0.00000 -0.00002 -0.00002 1.57954 A29 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A30 1.52052 -0.00002 0.00000 -0.00071 -0.00071 1.51981 A31 2.28830 -0.00001 0.00000 -0.00067 -0.00067 2.28763 A32 1.49395 -0.00001 0.00000 -0.00097 -0.00097 1.49297 A33 1.43587 0.00000 0.00000 -0.00018 -0.00018 1.43568 A34 1.46455 0.00000 0.00000 0.00032 0.00032 1.46488 A35 2.14073 0.00000 0.00000 0.00019 0.00019 2.14092 A36 0.85137 0.00001 0.00000 0.00032 0.00032 0.85169 A37 0.76054 0.00000 0.00000 0.00024 0.00024 0.76077 A38 0.85909 0.00000 0.00000 0.00021 0.00021 0.85930 A39 0.85136 0.00001 0.00000 0.00032 0.00032 0.85169 A40 0.85909 0.00000 0.00000 0.00021 0.00021 0.85930 A41 2.28827 -0.00001 0.00000 -0.00064 -0.00064 2.28763 A42 1.46250 -0.00001 0.00000 -0.00034 -0.00034 1.46216 A43 1.46459 0.00000 0.00000 0.00029 0.00029 1.46488 A44 0.76054 0.00000 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 03:35:06 2011.