Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65330/Gau-19118.inp -scrdir=/home/scan-user-1/run/65330/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19119. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2864295.cx1b/rwf --------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g --------------------------------------------- 1/5=1,11=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.04354 1.21045 -0.25376 C -1.43643 -0.00564 0.30077 H -1.80599 -0.00275 1.31128 H -1.35197 2.12826 0.21265 H -0.89334 1.27717 -1.31469 C -1.06985 -1.20532 -0.25494 H -1.34881 -2.12923 0.2169 H -0.8719 -1.27314 -1.3068 C 1.04334 1.2106 0.25383 C 1.4362 -0.00535 -0.30095 H 1.80522 -0.00242 -1.31164 H 1.35149 2.12853 -0.21255 H 0.89356 1.27711 1.31484 C 1.07023 -1.20505 0.25502 H 1.34922 -2.12894 -0.21684 H 0.8728 -1.27273 1.307 The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 estimate D2E/DX2 ! ! R2 R(1,4) 1.0747 estimate D2E/DX2 ! ! R3 R(1,5) 1.0736 estimate D2E/DX2 ! ! R4 R(1,9) 2.1477 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.7622 estimate D2E/DX2 ! ! R6 R(1,12) 2.5653 estimate D2E/DX2 ! ! R7 R(1,13) 2.4935 estimate D2E/DX2 ! ! R8 R(2,3) 1.076 estimate D2E/DX2 ! ! R9 R(2,6) 1.372 estimate D2E/DX2 ! ! R10 R(2,9) 2.7624 estimate D2E/DX2 ! ! R11 R(2,14) 2.7792 estimate D2E/DX2 ! ! R12 R(4,9) 2.5654 estimate D2E/DX2 ! ! R13 R(5,9) 2.4931 estimate D2E/DX2 ! ! R14 R(6,7) 1.0743 estimate D2E/DX2 ! ! R15 R(6,8) 1.0725 estimate D2E/DX2 ! ! R16 R(6,10) 2.7789 estimate D2E/DX2 ! ! R17 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R18 R(6,15) 2.5897 estimate D2E/DX2 ! ! R19 R(6,16) 2.4936 estimate D2E/DX2 ! ! R20 R(7,14) 2.5899 estimate D2E/DX2 ! ! R21 R(8,14) 2.4931 estimate D2E/DX2 ! ! R22 R(9,10) 1.3931 estimate D2E/DX2 ! ! R23 R(9,12) 1.0747 estimate D2E/DX2 ! ! R24 R(9,13) 1.0736 estimate D2E/DX2 ! ! R25 R(10,11) 1.076 estimate D2E/DX2 ! ! R26 R(10,14) 1.372 estimate D2E/DX2 ! ! R27 R(14,15) 1.0743 estimate D2E/DX2 ! ! R28 R(14,16) 1.0725 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.4589 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1481 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.8625 estimate D2E/DX2 ! ! A4 A(2,1,12) 124.7026 estimate D2E/DX2 ! ! A5 A(2,1,13) 89.5428 estimate D2E/DX2 ! ! A6 A(4,1,5) 114.5788 estimate D2E/DX2 ! ! A7 A(4,1,10) 129.8628 estimate D2E/DX2 ! ! A8 A(4,1,12) 87.4401 estimate D2E/DX2 ! ! A9 A(4,1,13) 85.8199 estimate D2E/DX2 ! ! A10 A(5,1,10) 83.3887 estimate D2E/DX2 ! ! A11 A(5,1,12) 82.1261 estimate D2E/DX2 ! ! A12 A(5,1,13) 120.7517 estimate D2E/DX2 ! ! A13 A(10,1,12) 47.1276 estimate D2E/DX2 ! ! A14 A(10,1,13) 47.5514 estimate D2E/DX2 ! ! A15 A(12,1,13) 41.8423 estimate D2E/DX2 ! ! A16 A(1,2,3) 117.9272 estimate D2E/DX2 ! ! A17 A(1,2,6) 121.7839 estimate D2E/DX2 ! ! A18 A(1,2,14) 96.6505 estimate D2E/DX2 ! ! A19 A(3,2,6) 118.3276 estimate D2E/DX2 ! ! A20 A(3,2,9) 108.8506 estimate D2E/DX2 ! ! A21 A(3,2,14) 109.0509 estimate D2E/DX2 ! ! A22 A(6,2,9) 97.9471 estimate D2E/DX2 ! ! A23 A(9,2,14) 51.6893 estimate D2E/DX2 ! ! A24 A(2,6,7) 120.3135 estimate D2E/DX2 ! ! A25 A(2,6,8) 120.1226 estimate D2E/DX2 ! ! A26 A(2,6,10) 82.5349 estimate D2E/DX2 ! ! A27 A(2,6,15) 123.7435 estimate D2E/DX2 ! ! A28 A(2,6,16) 88.7441 estimate D2E/DX2 ! ! A29 A(7,6,8) 115.1077 estimate D2E/DX2 ! ! A30 A(7,6,10) 127.7941 estimate D2E/DX2 ! ! A31 A(7,6,15) 85.9501 estimate D2E/DX2 ! ! A32 A(7,6,16) 84.4876 estimate D2E/DX2 ! ! A33 A(8,6,10) 81.0611 estimate D2E/DX2 ! ! A34 A(8,6,15) 79.5992 estimate D2E/DX2 ! ! A35 A(8,6,16) 117.9591 estimate D2E/DX2 ! ! A36 A(10,6,15) 46.5162 estimate D2E/DX2 ! ! A37 A(10,6,16) 47.1162 estimate D2E/DX2 ! ! A38 A(15,6,16) 41.7046 estimate D2E/DX2 ! ! A39 A(2,9,4) 47.1244 estimate D2E/DX2 ! ! A40 A(2,9,5) 47.5535 estimate D2E/DX2 ! ! A41 A(2,9,10) 82.8547 estimate D2E/DX2 ! ! A42 A(2,9,12) 129.8524 estimate D2E/DX2 ! ! A43 A(2,9,13) 83.4099 estimate D2E/DX2 ! ! A44 A(4,9,5) 41.8436 estimate D2E/DX2 ! ! A45 A(4,9,10) 124.6904 estimate D2E/DX2 ! ! A46 A(4,9,12) 87.4343 estimate D2E/DX2 ! ! A47 A(4,9,13) 82.151 estimate D2E/DX2 ! ! A48 A(5,9,10) 89.5316 estimate D2E/DX2 ! ! A49 A(5,9,12) 85.8082 estimate D2E/DX2 ! ! A50 A(5,9,13) 120.78 estimate D2E/DX2 ! ! A51 A(10,9,12) 119.4607 estimate D2E/DX2 ! ! A52 A(10,9,13) 119.1427 estimate D2E/DX2 ! ! A53 A(12,9,13) 114.5799 estimate D2E/DX2 ! ! A54 A(1,10,6) 51.697 estimate D2E/DX2 ! ! A55 A(1,10,11) 108.8291 estimate D2E/DX2 ! ! A56 A(1,10,14) 97.9606 estimate D2E/DX2 ! ! A57 A(6,10,9) 96.6612 estimate D2E/DX2 ! ! A58 A(6,10,11) 109.0273 estimate D2E/DX2 ! ! A59 A(9,10,11) 117.932 estimate D2E/DX2 ! ! A60 A(9,10,14) 121.7792 estimate D2E/DX2 ! ! A61 A(11,10,14) 118.3282 estimate D2E/DX2 ! ! A62 A(2,14,7) 46.512 estimate D2E/DX2 ! ! A63 A(2,14,8) 47.1177 estimate D2E/DX2 ! ! A64 A(2,14,10) 82.5242 estimate D2E/DX2 ! ! A65 A(2,14,15) 127.7791 estimate D2E/DX2 ! ! A66 A(2,14,16) 81.0864 estimate D2E/DX2 ! ! A67 A(7,14,8) 41.7052 estimate D2E/DX2 ! ! A68 A(7,14,10) 123.7268 estimate D2E/DX2 ! ! A69 A(7,14,15) 85.9409 estimate D2E/DX2 ! ! A70 A(7,14,16) 79.6286 estimate D2E/DX2 ! ! A71 A(8,14,10) 88.7293 estimate D2E/DX2 ! ! A72 A(8,14,15) 84.4717 estimate D2E/DX2 ! ! A73 A(8,14,16) 117.9917 estimate D2E/DX2 ! ! A74 A(10,14,15) 120.3153 estimate D2E/DX2 ! ! A75 A(10,14,16) 120.1176 estimate D2E/DX2 ! ! A76 A(15,14,16) 115.1105 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -16.1953 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9879 estimate D2E/DX2 ! ! D3 D(4,1,2,14) -131.9004 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -165.7341 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 30.4733 estimate D2E/DX2 ! ! D6 D(5,1,2,14) 78.5608 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 115.9603 estimate D2E/DX2 ! ! D8 D(10,1,2,6) -47.8323 estimate D2E/DX2 ! ! D9 D(10,1,2,14) 0.2552 estimate D2E/DX2 ! ! D10 D(12,1,2,3) 92.9974 estimate D2E/DX2 ! ! D11 D(12,1,2,6) -70.7951 estimate D2E/DX2 ! ! D12 D(12,1,2,14) -22.7076 estimate D2E/DX2 ! ! D13 D(13,1,2,3) 68.7431 estimate D2E/DX2 ! ! D14 D(13,1,2,6) -95.0494 estimate D2E/DX2 ! ! D15 D(13,1,2,14) -46.9619 estimate D2E/DX2 ! ! D16 D(2,1,10,6) 23.3525 estimate D2E/DX2 ! ! D17 D(2,1,10,11) 123.1174 estimate D2E/DX2 ! ! D18 D(2,1,10,14) -0.5185 estimate D2E/DX2 ! ! D19 D(4,1,10,6) 146.1146 estimate D2E/DX2 ! ! D20 D(4,1,10,11) -114.1205 estimate D2E/DX2 ! ! D21 D(4,1,10,14) 122.2436 estimate D2E/DX2 ! ! D22 D(5,1,10,6) -97.2229 estimate D2E/DX2 ! ! D23 D(5,1,10,11) 2.542 estimate D2E/DX2 ! ! D24 D(5,1,10,14) -121.0939 estimate D2E/DX2 ! ! D25 D(12,1,10,6) 177.3989 estimate D2E/DX2 ! ! D26 D(12,1,10,11) -82.8362 estimate D2E/DX2 ! ! D27 D(12,1,10,14) 153.5279 estimate D2E/DX2 ! ! D28 D(13,1,10,6) 119.3013 estimate D2E/DX2 ! ! D29 D(13,1,10,11) -140.9338 estimate D2E/DX2 ! ! D30 D(13,1,10,14) 95.4303 estimate D2E/DX2 ! ! D31 D(1,2,6,7) 177.2408 estimate D2E/DX2 ! ! D32 D(1,2,6,8) -27.5977 estimate D2E/DX2 ! ! D33 D(1,2,6,10) 47.4982 estimate D2E/DX2 ! ! D34 D(1,2,6,15) 70.2523 estimate D2E/DX2 ! ! D35 D(1,2,6,16) 94.3707 estimate D2E/DX2 ! ! D36 D(3,2,6,7) 13.5106 estimate D2E/DX2 ! ! D37 D(3,2,6,8) 168.6721 estimate D2E/DX2 ! ! D38 D(3,2,6,10) -116.232 estimate D2E/DX2 ! ! D39 D(3,2,6,15) -93.4779 estimate D2E/DX2 ! ! D40 D(3,2,6,16) -69.3594 estimate D2E/DX2 ! ! D41 D(9,2,6,7) 129.9897 estimate D2E/DX2 ! ! D42 D(9,2,6,8) -74.8488 estimate D2E/DX2 ! ! D43 D(9,2,6,10) 0.247 estimate D2E/DX2 ! ! D44 D(9,2,6,15) 23.0011 estimate D2E/DX2 ! ! D45 D(9,2,6,16) 47.1196 estimate D2E/DX2 ! ! D46 D(3,2,9,4) -82.8151 estimate D2E/DX2 ! ! D47 D(3,2,9,5) -140.9152 estimate D2E/DX2 ! ! D48 D(3,2,9,10) 123.1446 estimate D2E/DX2 ! ! D49 D(3,2,9,12) -114.1019 estimate D2E/DX2 ! ! D50 D(3,2,9,13) 2.5776 estimate D2E/DX2 ! ! D51 D(6,2,9,4) 153.5479 estimate D2E/DX2 ! ! D52 D(6,2,9,5) 95.4478 estimate D2E/DX2 ! ! D53 D(6,2,9,10) -0.4924 estimate D2E/DX2 ! ! D54 D(6,2,9,12) 122.2611 estimate D2E/DX2 ! ! D55 D(6,2,9,13) -121.0594 estimate D2E/DX2 ! ! D56 D(14,2,9,4) 177.4072 estimate D2E/DX2 ! ! D57 D(14,2,9,5) 119.3071 estimate D2E/DX2 ! ! D58 D(14,2,9,10) 23.3669 estimate D2E/DX2 ! ! D59 D(14,2,9,12) 146.1204 estimate D2E/DX2 ! ! D60 D(14,2,9,13) -97.2001 estimate D2E/DX2 ! ! D61 D(1,2,14,7) -154.1936 estimate D2E/DX2 ! ! D62 D(1,2,14,8) -95.755 estimate D2E/DX2 ! ! D63 D(1,2,14,10) -0.5142 estimate D2E/DX2 ! ! D64 D(1,2,14,15) -123.3609 estimate D2E/DX2 ! ! D65 D(1,2,14,16) 121.6837 estimate D2E/DX2 ! ! D66 D(3,2,14,7) 83.1835 estimate D2E/DX2 ! ! D67 D(3,2,14,8) 141.6221 estimate D2E/DX2 ! ! D68 D(3,2,14,10) -123.1371 estimate D2E/DX2 ! ! D69 D(3,2,14,15) 114.0162 estimate D2E/DX2 ! ! D70 D(3,2,14,16) -0.9392 estimate D2E/DX2 ! ! D71 D(9,2,14,7) -177.4464 estimate D2E/DX2 ! ! D72 D(9,2,14,8) -119.0079 estimate D2E/DX2 ! ! D73 D(9,2,14,10) -23.767 estimate D2E/DX2 ! ! D74 D(9,2,14,15) -146.6138 estimate D2E/DX2 ! ! D75 D(9,2,14,16) 98.4309 estimate D2E/DX2 ! ! D76 D(2,6,10,1) -23.7519 estimate D2E/DX2 ! ! D77 D(2,6,10,9) -0.4884 estimate D2E/DX2 ! ! D78 D(2,6,10,11) -123.1134 estimate D2E/DX2 ! ! D79 D(7,6,10,1) -146.6104 estimate D2E/DX2 ! ! D80 D(7,6,10,9) -123.3469 estimate D2E/DX2 ! ! D81 D(7,6,10,11) 114.0282 estimate D2E/DX2 ! ! D82 D(8,6,10,1) 98.4547 estimate D2E/DX2 ! ! D83 D(8,6,10,9) 121.7183 estimate D2E/DX2 ! ! D84 D(8,6,10,11) -0.9067 estimate D2E/DX2 ! ! D85 D(15,6,10,1) -177.4397 estimate D2E/DX2 ! ! D86 D(15,6,10,9) -154.1761 estimate D2E/DX2 ! ! D87 D(15,6,10,11) 83.1989 estimate D2E/DX2 ! ! D88 D(16,6,10,1) -119.0033 estimate D2E/DX2 ! ! D89 D(16,6,10,9) -95.7398 estimate D2E/DX2 ! ! D90 D(16,6,10,11) 141.6353 estimate D2E/DX2 ! ! D91 D(2,9,10,6) 0.2424 estimate D2E/DX2 ! ! D92 D(2,9,10,11) 115.928 estimate D2E/DX2 ! ! D93 D(2,9,10,14) -47.8677 estimate D2E/DX2 ! ! D94 D(4,9,10,6) -22.7208 estimate D2E/DX2 ! ! D95 D(4,9,10,11) 92.9648 estimate D2E/DX2 ! ! D96 D(4,9,10,14) -70.8309 estimate D2E/DX2 ! ! D97 D(5,9,10,6) -46.9778 estimate D2E/DX2 ! ! D98 D(5,9,10,11) 68.7078 estimate D2E/DX2 ! ! D99 D(5,9,10,14) -95.0879 estimate D2E/DX2 ! ! D100 D(12,9,10,6) -131.8964 estimate D2E/DX2 ! ! D101 D(12,9,10,11) -16.2108 estimate D2E/DX2 ! ! D102 D(12,9,10,14) 179.9936 estimate D2E/DX2 ! ! D103 D(13,9,10,6) 78.5695 estimate D2E/DX2 ! ! D104 D(13,9,10,11) -165.7449 estimate D2E/DX2 ! ! D105 D(13,9,10,14) 30.4594 estimate D2E/DX2 ! ! D106 D(1,10,14,2) 0.2601 estimate D2E/DX2 ! ! D107 D(1,10,14,7) 23.015 estimate D2E/DX2 ! ! D108 D(1,10,14,8) 47.1356 estimate D2E/DX2 ! ! D109 D(1,10,14,15) 129.9783 estimate D2E/DX2 ! ! D110 D(1,10,14,16) -74.8606 estimate D2E/DX2 ! ! D111 D(9,10,14,2) 47.5319 estimate D2E/DX2 ! ! D112 D(9,10,14,7) 70.2868 estimate D2E/DX2 ! ! D113 D(9,10,14,8) 94.4074 estimate D2E/DX2 ! ! D114 D(9,10,14,15) 177.2501 estimate D2E/DX2 ! ! D115 D(9,10,14,16) -27.5888 estimate D2E/DX2 ! ! D116 D(11,10,14,2) -116.2021 estimate D2E/DX2 ! ! D117 D(11,10,14,7) -93.4472 estimate D2E/DX2 ! ! D118 D(11,10,14,8) -69.3266 estimate D2E/DX2 ! ! D119 D(11,10,14,15) 13.5161 estimate D2E/DX2 ! ! D120 D(11,10,14,16) 168.6772 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043542 1.210453 -0.253759 2 6 0 -1.436426 -0.005645 0.300771 3 1 0 -1.805988 -0.002747 1.311284 4 1 0 -1.351969 2.128256 0.212651 5 1 0 -0.893335 1.277174 -1.314694 6 6 0 -1.069851 -1.205323 -0.254938 7 1 0 -1.348814 -2.129228 0.216896 8 1 0 -0.871905 -1.273138 -1.306803 9 6 0 1.043343 1.210604 0.253830 10 6 0 1.436203 -0.005354 -0.300947 11 1 0 1.805218 -0.002421 -1.311639 12 1 0 1.351494 2.128529 -0.212553 13 1 0 0.893556 1.277109 1.314841 14 6 0 1.070226 -1.205046 0.255017 15 1 0 1.349220 -2.128941 -0.216839 16 1 0 0.872797 -1.272733 1.307001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393110 0.000000 3 H 2.121918 1.075974 0.000000 4 H 1.074722 2.137388 2.440144 0.000000 5 H 1.073591 2.133143 3.060538 1.807614 0.000000 6 C 2.415919 1.372012 2.107400 3.378014 2.705002 7 H 3.386469 2.127044 2.434874 4.257487 3.762553 8 H 2.703069 2.123562 3.056269 3.756152 2.550414 9 C 2.147728 2.762375 3.272478 2.565405 2.493075 10 C 2.762164 2.934972 3.620925 3.548236 2.845929 11 H 3.271943 3.620516 4.463243 4.102570 2.986564 12 H 2.565298 3.548337 4.102939 2.736697 2.641737 13 H 2.493451 2.846508 2.987571 2.642283 3.179219 14 C 3.249847 2.779201 3.291478 4.120647 3.532844 15 H 4.108312 3.540640 4.100146 5.060100 4.223264 16 H 3.503503 2.819666 2.964585 4.208790 4.061346 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.072475 1.811626 0.000000 9 C 3.249791 4.108316 3.503245 0.000000 10 C 2.778912 3.540526 2.818934 1.393079 0.000000 11 H 3.290838 4.099713 2.963399 2.121928 1.075956 12 H 4.120592 5.060097 4.208589 1.074736 2.137392 13 H 3.532937 4.223369 4.061235 1.073593 2.133060 14 C 2.199997 2.589850 2.493149 2.415800 1.371968 15 H 2.589677 2.732675 2.617980 3.386393 2.127032 16 H 2.493607 2.618677 3.142603 2.702816 2.123481 11 12 13 14 15 11 H 0.000000 12 H 2.440247 0.000000 13 H 3.060511 1.807638 0.000000 14 C 2.107352 3.377937 2.704724 0.000000 15 H 2.434874 4.257473 3.762294 1.074276 0.000000 16 H 3.056203 3.755899 2.549939 1.072487 1.811673 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 1.043542 1.210453 0.253759 2 6 0 1.436426 -0.005645 -0.300771 3 1 0 1.805988 -0.002747 -1.311284 4 1 0 1.351969 2.128256 -0.212651 5 1 0 0.893335 1.277174 1.314694 6 6 0 1.069851 -1.205323 0.254938 7 1 0 1.348814 -2.129228 -0.216896 8 1 0 0.871905 -1.273138 1.306803 9 6 0 -1.043343 1.210604 -0.253830 10 6 0 -1.436203 -0.005354 0.300947 11 1 0 -1.805218 -0.002421 1.311639 12 1 0 -1.351494 2.128529 0.212553 13 1 0 -0.893556 1.277109 -1.314841 14 6 0 -1.070226 -1.205046 -0.255017 15 1 0 -1.349220 -2.128941 0.216839 16 1 0 -0.872797 -1.272733 -1.307001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655499 3.7147704 2.3500148 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 228.2872195384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.616617863 A.U. after 12 cycles Convg = 0.2883D-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 -- -11.17209 -11.17144 -11.16819 -11.16750 -11.15254 Alpha occ. eigenvalues -- -11.15253 -1.09090 -1.03851 -0.94197 -0.87837 Alpha occ. eigenvalues -- -0.75886 -0.74720 -0.65330 -0.63610 -0.60367 Alpha occ. eigenvalues -- -0.57793 -0.52950 -0.51178 -0.50410 -0.49724 Alpha occ. eigenvalues -- -0.47992 -0.30594 -0.30013 Alpha virt. eigenvalues -- 0.16487 0.16585 0.28162 0.28808 0.31264 Alpha virt. eigenvalues -- 0.32236 0.32752 0.32999 0.37717 0.38147 Alpha virt. eigenvalues -- 0.38706 0.38769 0.41740 0.53794 0.53977 Alpha virt. eigenvalues -- 0.58128 0.58480 0.87655 0.87926 0.88842 Alpha virt. eigenvalues -- 0.93280 0.98097 0.99429 1.06435 1.07143 Alpha virt. eigenvalues -- 1.07186 1.08455 1.12135 1.13103 1.18652 Alpha virt. eigenvalues -- 1.24619 1.29840 1.30248 1.31705 1.33801 Alpha virt. eigenvalues -- 1.34701 1.38153 1.40415 1.41223 1.43352 Alpha virt. eigenvalues -- 1.46168 1.50680 1.60889 1.65142 1.65327 Alpha virt. eigenvalues -- 1.76023 1.87576 1.97606 2.24361 2.26553 Alpha virt. eigenvalues -- 2.67707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311164 0.423255 -0.040584 0.388626 0.395687 -0.106761 2 C 0.423255 5.276940 0.406116 -0.045411 -0.051240 0.458118 3 H -0.040584 0.406116 0.464738 -0.002169 0.002188 -0.041537 4 H 0.388626 -0.045411 -0.002169 0.472950 -0.023810 0.003148 5 H 0.395687 -0.051240 0.002188 -0.023810 0.472667 0.000700 6 C -0.106761 0.458118 -0.041537 0.003148 0.000700 5.313075 7 H 0.003063 -0.046438 -0.002172 -0.000058 -0.000020 0.390225 8 H 0.000447 -0.051692 0.002219 -0.000018 0.001813 0.398486 9 C 0.121588 -0.040456 0.000217 -0.008378 -0.013792 -0.016982 10 C -0.040482 -0.039882 0.000024 0.000617 -0.003780 -0.036985 11 H 0.000217 0.000024 0.000003 -0.000009 0.000271 0.000073 12 H -0.008386 0.000616 -0.000009 -0.000033 -0.000253 0.000140 13 H -0.013771 -0.003771 0.000270 -0.000252 0.000589 0.000347 14 C -0.016980 -0.036951 0.000072 0.000140 0.000346 0.071504 15 H 0.000121 0.000541 -0.000008 0.000000 -0.000006 -0.005816 16 H 0.000338 -0.004336 0.000291 -0.000006 0.000001 -0.012193 7 8 9 10 11 12 1 C 0.003063 0.000447 0.121588 -0.040482 0.000217 -0.008386 2 C -0.046438 -0.051692 -0.040456 -0.039882 0.000024 0.000616 3 H -0.002172 0.002219 0.000217 0.000024 0.000003 -0.000009 4 H -0.000058 -0.000018 -0.008378 0.000617 -0.000009 -0.000033 5 H -0.000020 0.001813 -0.013792 -0.003780 0.000271 -0.000253 6 C 0.390225 0.398486 -0.016982 -0.036985 0.000073 0.000140 7 H 0.469641 -0.023560 0.000121 0.000542 -0.000008 0.000000 8 H -0.023560 0.468001 0.000338 -0.004347 0.000292 -0.000006 9 C 0.000121 0.000338 5.311178 0.423252 -0.040575 0.388626 10 C 0.000542 -0.004347 0.423252 5.277047 0.406115 -0.045412 11 H -0.000008 0.000292 -0.040575 0.406115 0.464723 -0.002168 12 H 0.000000 -0.000006 0.388626 -0.045412 -0.002168 0.472954 13 H -0.000006 0.000002 0.395690 -0.051252 0.002189 -0.023807 14 C -0.005808 -0.012216 -0.106800 0.458101 -0.041538 0.003149 15 H -0.000094 -0.000310 0.003064 -0.046443 -0.002172 -0.000058 16 H -0.000309 0.000569 0.000444 -0.051703 0.002219 -0.000018 13 14 15 16 1 C -0.013771 -0.016980 0.000121 0.000338 2 C -0.003771 -0.036951 0.000541 -0.004336 3 H 0.000270 0.000072 -0.000008 0.000291 4 H -0.000252 0.000140 0.000000 -0.000006 5 H 0.000589 0.000346 -0.000006 0.000001 6 C 0.000347 0.071504 -0.005816 -0.012193 7 H -0.000006 -0.005808 -0.000094 -0.000309 8 H 0.000002 -0.012216 -0.000310 0.000569 9 C 0.395690 -0.106800 0.003064 0.000444 10 C -0.051252 0.458101 -0.046443 -0.051703 11 H 0.002189 -0.041538 -0.002172 0.002219 12 H -0.023807 0.003149 -0.000058 -0.000018 13 H 0.472652 0.000697 -0.000020 0.001815 14 C 0.000697 5.313109 0.390229 0.398486 15 H -0.000020 0.390229 0.469639 -0.023554 16 H 0.001815 0.398486 -0.023554 0.467983 Mulliken atomic charges: 1 1 C -0.417540 2 C -0.245433 3 H 0.210339 4 H 0.214665 5 H 0.218639 6 C -0.415542 7 H 0.214881 8 H 0.219981 9 C -0.417536 10 C -0.245410 11 H 0.210343 12 H 0.214667 13 H 0.218630 14 C -0.415541 15 H 0.214887 16 H 0.219971 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015764 2 C -0.035094 6 C 0.019319 9 C 0.015761 10 C -0.035066 14 C 0.019316 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 590.9754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0136 Z= 0.0000 Tot= 0.0136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0205 YY= -35.6366 ZZ= -36.6551 XY= 0.0010 XZ= -1.9346 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2497 YY= 3.1342 ZZ= 2.1156 XY= 0.0010 XZ= -1.9346 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -0.5067 ZZZ= 0.0000 XYY= -0.0009 XXY= 0.4770 XXZ= -0.0051 XZZ= -0.0030 YZZ= -0.0469 YYZ= 0.0005 XYZ= 0.1065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1988 YYYY= -307.9407 ZZZZ= -87.0075 XXXY= 0.0068 XXXZ= -13.5929 YYYX= 0.0017 YYYZ= 0.0009 ZZZX= -2.6364 ZZZY= 0.0003 XXYY= -115.6886 XXZZ= -77.9694 YYZZ= -68.7929 XXYZ= 0.0005 YYXZ= -4.1236 ZZXY= 0.0008 N-N= 2.282872195384D+02 E-N=-9.948582038373D+02 KE= 2.311299548168D+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 0.017289365 -0.000062149 0.004174797 2 6 0.000015972 0.000011648 -0.000015188 3 1 0.000027944 -0.000000469 -0.000000169 4 1 0.000054505 0.000029589 -0.000002465 5 1 -0.000035561 0.000020554 -0.000029420 6 6 0.002353027 0.000022565 0.000567345 7 1 -0.000014407 -0.000005336 -0.000007734 8 1 -0.000035873 -0.000016607 -0.000026058 9 6 -0.017283809 -0.000037979 -0.004181336 10 6 0.000020581 0.000020942 0.000025950 11 1 -0.000018139 0.000005961 -0.000010877 12 1 -0.000060749 0.000020965 0.000005549 13 1 0.000019350 0.000026040 0.000027560 14 6 -0.002363168 -0.000012949 -0.000557918 15 1 0.000012391 0.000001149 0.000013637 16 1 0.000018572 -0.000023923 0.000016329 ------------------------------------------------------------------- Cartesian Forces: Max 0.017289365 RMS 0.003663858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003897228 RMS 0.000562394 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007311 RMS(Int)= 0.00029537 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043252 1.210492 -0.253727 2 6 0 -1.436347 -0.005672 0.300805 3 1 0 -1.805921 -0.002768 1.311313 4 1 0 -1.351869 2.128383 0.212718 5 1 0 -0.893186 1.277214 -1.314759 6 6 0 -1.069847 -1.205374 -0.254936 7 1 0 -1.348831 -2.129278 0.216887 8 1 0 -0.871899 -1.273193 -1.306810 9 6 0 1.043054 1.210643 0.253798 10 6 0 1.436125 -0.005381 -0.300980 11 1 0 1.805152 -0.002442 -1.311669 12 1 0 1.351393 2.128657 -0.212621 13 1 0 0.893407 1.277149 1.314906 14 6 0 1.070222 -1.205097 0.255016 15 1 0 1.349237 -2.128992 -0.216829 16 1 0 0.872791 -1.272788 1.307008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 H 2.122030 1.075974 0.000000 4 H 1.074868 2.137543 2.440263 0.000000 5 H 1.073668 2.133276 3.060669 1.807780 0.000000 6 C 2.416012 1.372026 2.107416 3.378191 2.705120 7 H 3.386579 2.127065 2.434902 4.257665 3.762677 8 H 2.703153 2.123591 3.056296 3.756336 2.550508 9 C 2.147150 2.762076 3.272211 2.565071 2.492755 10 C 2.761864 2.934833 3.620823 3.548203 2.845784 11 H 3.271675 3.620414 4.463170 4.102554 2.986395 12 H 2.564964 3.548304 4.102923 2.736519 2.641552 13 H 2.493131 2.846364 2.987403 2.642098 3.179160 14 C 3.249717 2.779137 3.291437 4.120728 3.532850 15 H 4.108225 3.540609 4.100130 5.060210 4.223286 16 H 3.503397 2.819601 2.964535 4.208866 4.061385 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.072484 1.811629 0.000000 9 C 3.249661 4.108230 3.503139 0.000000 10 C 2.778848 3.540495 2.818868 1.393197 0.000000 11 H 3.290797 4.099698 2.963349 2.122040 1.075956 12 H 4.120674 5.060207 4.208665 1.074881 2.137546 13 H 3.532944 4.223390 4.061274 1.073670 2.133194 14 C 2.199987 2.589861 2.493145 2.415893 1.371982 15 H 2.589688 2.732706 2.617995 3.386502 2.127053 16 H 2.493603 2.618692 3.142609 2.702900 2.123509 11 12 13 14 15 11 H 0.000000 12 H 2.440366 0.000000 13 H 3.060642 1.807804 0.000000 14 C 2.107368 3.378114 2.704843 0.000000 15 H 2.434901 4.257651 3.762418 1.074276 0.000000 16 H 3.056230 3.756083 2.550033 1.072496 1.811675 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 1.043252 1.210500 0.253727 2 6 0 1.436347 -0.005664 -0.300805 3 1 0 1.805921 -0.002760 -1.311313 4 1 0 1.351869 2.128392 -0.212718 5 1 0 0.893186 1.277222 1.314759 6 6 0 1.069846 -1.205365 0.254936 7 1 0 1.348831 -2.129270 -0.216887 8 1 0 0.871899 -1.273184 1.306810 9 6 0 -1.043054 1.210652 -0.253798 10 6 0 -1.436125 -0.005372 0.300980 11 1 0 -1.805152 -0.002433 1.311669 12 1 0 -1.351393 2.128665 0.212621 13 1 0 -0.893407 1.277158 -1.314906 14 6 0 -1.070222 -1.205088 -0.255016 15 1 0 -1.349237 -2.128983 0.216829 16 1 0 -0.872791 -1.272780 -1.307008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5652213 3.7153429 2.3501731 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 228.2878076528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.616637327 A.U. after 8 cycles Convg = 0.3551D-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 0.017310886 -0.000000596 0.004194070 2 6 0.000027934 -0.000036553 -0.000060351 3 1 0.000029404 0.000002738 -0.000001922 4 1 0.000083724 -0.000058629 -0.000052951 5 1 -0.000055060 0.000018690 0.000023907 6 6 0.002270577 0.000093137 0.000577337 7 1 -0.000011299 -0.000004484 -0.000003504 8 1 -0.000028369 -0.000014508 -0.000015720 9 6 -0.017305393 0.000023585 -0.004200466 10 6 0.000008682 -0.000027323 0.000071116 11 1 -0.000019600 0.000009156 -0.000009134 12 1 -0.000089918 -0.000067244 0.000056014 13 1 0.000038820 0.000024180 -0.000025861 14 6 -0.002280735 0.000057674 -0.000567937 15 1 0.000009278 0.000001999 0.000009403 16 1 0.000011067 -0.000021824 0.000005997 ------------------------------------------------------------------- Cartesian Forces: Max 0.017310886 RMS 0.003667010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003888231 RMS 0.000560763 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007284 RMS(Int)= 0.00029585 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043537 1.210505 -0.253758 2 6 0 -1.436344 -0.005617 0.300805 3 1 0 -1.805919 -0.002727 1.311313 4 1 0 -1.351986 2.128307 0.212641 5 1 0 -0.893328 1.277230 -1.314702 6 6 0 -1.069565 -1.205361 -0.254909 7 1 0 -1.348711 -2.129354 0.216961 8 1 0 -0.871755 -1.273180 -1.306863 9 6 0 1.043338 1.210656 0.253830 10 6 0 1.436122 -0.005326 -0.300980 11 1 0 1.805150 -0.002401 -1.311668 12 1 0 1.351510 2.128580 -0.212543 13 1 0 0.893549 1.277165 1.314849 14 6 0 1.069940 -1.205084 0.254988 15 1 0 1.349116 -2.129067 -0.216904 16 1 0 0.872647 -1.272775 1.307061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393122 0.000000 3 H 2.121934 1.075974 0.000000 4 H 1.074723 2.137410 2.440172 0.000000 5 H 1.073600 2.133173 3.060566 1.807616 0.000000 6 C 2.416007 1.372126 2.107510 3.378122 2.705084 7 H 3.386644 2.127197 2.434992 4.257664 3.762735 8 H 2.703188 2.123693 3.056396 3.756278 2.550513 9 C 2.147718 2.762309 3.272436 2.565415 2.493071 10 C 2.762098 2.934827 3.620819 3.548203 2.845861 11 H 3.271900 3.620409 4.463166 4.102552 2.986511 12 H 2.565309 3.548303 4.102921 2.736726 2.641752 13 H 2.493446 2.846440 2.987518 2.642297 3.179225 14 C 3.249719 2.778899 3.291208 4.120560 3.532737 15 H 4.108392 3.540600 4.100124 5.060207 4.223337 16 H 3.503511 2.819518 2.964415 4.208812 4.061383 6 7 8 9 10 6 C 0.000000 7 H 1.074405 0.000000 8 H 1.072537 1.811784 0.000000 9 C 3.249664 4.108396 3.503253 0.000000 10 C 2.778610 3.540487 2.818785 1.393092 0.000000 11 H 3.290568 4.099692 2.963228 2.121944 1.075956 12 H 4.120505 5.060204 4.208612 1.074736 2.137413 13 H 3.532831 4.223441 4.061272 1.073602 2.133090 14 C 2.199426 2.589515 2.492829 2.415887 1.372082 15 H 2.589342 2.732491 2.617789 3.386568 2.127185 16 H 2.493287 2.618487 3.142537 2.702936 2.123612 11 12 13 14 15 11 H 0.000000 12 H 2.440275 0.000000 13 H 3.060539 1.807640 0.000000 14 C 2.107461 3.378044 2.704807 0.000000 15 H 2.434992 4.257650 3.762476 1.074414 0.000000 16 H 3.056330 3.756025 2.550038 1.072550 1.811830 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 1.043537 1.210495 0.253758 2 6 0 1.436344 -0.005626 -0.300805 3 1 0 1.805919 -0.002736 -1.311313 4 1 0 1.351986 2.128297 -0.212641 5 1 0 0.893329 1.277221 1.314702 6 6 0 1.069565 -1.205371 0.254909 7 1 0 1.348710 -2.129363 -0.216961 8 1 0 0.871755 -1.273189 1.306863 9 6 0 -1.043338 1.210647 -0.253830 10 6 0 -1.436122 -0.005335 0.300980 11 1 0 -1.805150 -0.002409 1.311668 12 1 0 -1.351509 2.128571 0.212543 13 1 0 -0.893549 1.277156 -1.314849 14 6 0 -1.069940 -1.205093 -0.254988 15 1 0 -1.349117 -2.129076 0.216904 16 1 0 -0.872647 -1.272784 -1.307061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5652203 3.7153550 2.3501779 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 228.2878924254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.616620776 A.U. after 8 cycles Convg = 0.6154D-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 0.017208632 -0.000129374 0.004183155 2 6 0.000028341 0.000045840 -0.000065199 3 1 0.000029832 -0.000003910 -0.000001921 4 1 0.000058202 0.000028450 0.000002044 5 1 -0.000028294 0.000018268 -0.000019521 6 6 0.002365408 -0.000024319 0.000596766 7 1 0.000013153 0.000079810 -0.000056177 8 1 -0.000055983 -0.000014977 0.000017872 9 6 -0.017203068 -0.000105215 -0.004189716 10 6 0.000008267 0.000055200 0.000075958 11 1 -0.000020021 0.000002530 -0.000009132 12 1 -0.000064449 0.000019827 0.000001035 13 1 0.000012086 0.000023751 0.000017667 14 6 -0.002375612 -0.000059863 -0.000587176 15 1 -0.000015150 0.000086269 0.000062060 16 1 0.000038656 -0.000022285 -0.000027712 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208632 RMS 0.003649095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003875560 RMS 0.000559222 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 --- -0.01192 0.01439 0.02485 0.02527 0.03122 Eigenvalues --- 0.03365 0.03451 0.03542 0.03627 0.04182 Eigenvalues --- 0.04342 0.04688 0.04930 0.05712 0.05903 Eigenvalues --- 0.05965 0.05976 0.06273 0.06353 0.06830 Eigenvalues --- 0.07293 0.07472 0.07779 0.08023 0.08131 Eigenvalues --- 0.08642 0.08902 0.12725 0.26681 0.27191 Eigenvalues --- 0.28276 0.28307 0.28794 0.28956 0.29005 Eigenvalues --- 0.29962 0.33035 0.34003 0.35539 0.36485 Eigenvalues --- 0.36488 0.37894 Eigenvectors required to have negative eigenvalues: R4 R6 R12 R7 R13 1 -0.44401 -0.32082 -0.31511 -0.25597 -0.25537 R5 R10 D1 D103 D101 1 -0.22466 -0.22430 -0.12216 0.11761 -0.11744 RFO step: Lambda0=3.774457767D-03 Lambda=-1.76259546D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.00882922 RMS(Int)= 0.00023585 Iteration 2 RMS(Cart)= 0.00015421 RMS(Int)= 0.00015079 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 0.00080 0.00000 -0.02223 -0.02230 2.61029 R2 2.03093 0.00099 0.00000 0.00020 0.00014 2.03107 R3 2.02879 0.00053 0.00000 -0.00065 -0.00070 2.02809 R4 4.05862 -0.00390 0.00000 0.14507 0.14490 4.20352 R5 5.21973 -0.00208 0.00000 0.06954 0.06956 5.28929 R6 4.84771 -0.00226 0.00000 0.10699 0.10709 4.95481 R7 4.71194 -0.00214 0.00000 0.08344 0.08340 4.79534 R8 2.03330 -0.00001 0.00000 0.00076 0.00076 2.03406 R9 2.59273 0.00019 0.00000 0.01655 0.01652 2.60925 R10 5.22013 -0.00208 0.00000 0.06942 0.06942 5.28955 R11 5.25193 -0.00071 0.00000 -0.00586 -0.00576 5.24617 R12 4.84791 -0.00226 0.00000 0.10450 0.10459 4.95250 R13 4.71123 -0.00213 0.00000 0.08315 0.08314 4.79436 R14 2.03007 0.00013 0.00000 -0.00029 -0.00030 2.02976 R15 2.02668 0.00013 0.00000 -0.00017 -0.00021 2.02647 R16 5.25138 -0.00070 0.00000 -0.00736 -0.00728 5.24410 R17 4.15739 -0.00059 0.00000 -0.04733 -0.04734 4.11005 R18 4.89378 -0.00022 0.00000 -0.04215 -0.04213 4.85165 R19 4.71223 -0.00031 0.00000 -0.02829 -0.02827 4.68396 R20 4.89411 -0.00023 0.00000 -0.04231 -0.04230 4.85181 R21 4.71137 -0.00030 0.00000 -0.02838 -0.02837 4.68300 R22 2.63254 0.00081 0.00000 -0.02234 -0.02242 2.61012 R23 2.03096 0.00098 0.00000 0.00014 0.00006 2.03102 R24 2.02880 0.00054 0.00000 -0.00065 -0.00070 2.02809 R25 2.03326 0.00000 0.00000 0.00078 0.00078 2.03405 R26 2.59264 0.00022 0.00000 0.01644 0.01640 2.60905 R27 2.03009 0.00012 0.00000 -0.00037 -0.00039 2.02970 R28 2.02671 0.00013 0.00000 -0.00015 -0.00019 2.02651 A1 2.08495 -0.00040 0.00000 0.01374 0.01310 2.09805 A2 2.07953 -0.00020 0.00000 0.01171 0.01100 2.09053 A3 1.44622 0.00019 0.00000 -0.01344 -0.01346 1.43277 A4 2.17647 0.00078 0.00000 -0.02964 -0.02956 2.14691 A5 1.56282 0.00020 0.00000 -0.01606 -0.01609 1.54673 A6 1.99978 -0.00015 0.00000 0.00753 0.00654 2.00632 A7 2.26653 0.00080 0.00000 -0.02682 -0.02665 2.23988 A8 1.52612 0.00027 0.00000 -0.01252 -0.01247 1.51365 A9 1.49784 0.00020 0.00000 -0.01063 -0.01055 1.48729 A10 1.45541 0.00040 0.00000 -0.01985 -0.01972 1.43569 A11 1.43337 0.00035 0.00000 -0.02008 -0.02006 1.41332 A12 2.10751 0.00095 0.00000 -0.03452 -0.03436 2.07315 A13 0.82253 0.00061 0.00000 -0.01550 -0.01544 0.80710 A14 0.82993 0.00058 0.00000 -0.01503 -0.01499 0.81493 A15 0.73029 0.00060 0.00000 -0.01380 -0.01379 0.71650 A16 2.05822 0.00004 0.00000 0.00143 0.00138 2.05960 A17 2.12553 -0.00013 0.00000 0.00423 0.00434 2.12987 A18 1.68687 -0.00034 0.00000 0.02283 0.02278 1.70965 A19 2.06521 0.00002 0.00000 -0.00351 -0.00360 2.06161 A20 1.89980 0.00007 0.00000 -0.00129 -0.00132 1.89848 A21 1.90330 0.00008 0.00000 -0.00243 -0.00249 1.90081 A22 1.70950 0.00037 0.00000 -0.01804 -0.01814 1.69136 A23 0.90215 0.00041 0.00000 -0.00596 -0.00603 0.89612 A24 2.09987 0.00000 0.00000 -0.00304 -0.00307 2.09680 A25 2.09653 0.00003 0.00000 -0.00417 -0.00433 2.09221 A26 1.44051 -0.00022 0.00000 0.00870 0.00875 1.44926 A27 2.15973 -0.00012 0.00000 0.01613 0.01620 2.17593 A28 1.54888 -0.00017 0.00000 0.01084 0.01089 1.55977 A29 2.00901 -0.00006 0.00000 -0.00169 -0.00178 2.00723 A30 2.23043 0.00028 0.00000 0.00378 0.00372 2.23415 A31 1.50011 0.00011 0.00000 -0.00110 -0.00113 1.49898 A32 1.47459 0.00009 0.00000 -0.00122 -0.00122 1.47337 A33 1.41478 0.00004 0.00000 0.00667 0.00674 1.42152 A34 1.38927 0.00006 0.00000 0.00526 0.00526 1.39453 A35 2.05877 0.00015 0.00000 0.01061 0.01063 2.06941 A36 0.81186 0.00015 0.00000 0.00605 0.00603 0.81789 A37 0.82233 0.00017 0.00000 0.00481 0.00476 0.82709 A38 0.72788 0.00007 0.00000 0.00524 0.00525 0.73313 A39 0.82248 0.00061 0.00000 -0.01536 -0.01531 0.80716 A40 0.82996 0.00058 0.00000 -0.01479 -0.01477 0.81520 A41 1.44609 0.00019 0.00000 -0.01338 -0.01339 1.43270 A42 2.26635 0.00080 0.00000 -0.02524 -0.02507 2.24128 A43 1.45578 0.00039 0.00000 -0.02003 -0.01991 1.43587 A44 0.73031 0.00060 0.00000 -0.01341 -0.01342 0.71689 A45 2.17626 0.00078 0.00000 -0.02919 -0.02912 2.14713 A46 1.52602 0.00027 0.00000 -0.01131 -0.01124 1.51477 A47 1.43380 0.00035 0.00000 -0.02023 -0.02020 1.41360 A48 1.56262 0.00020 0.00000 -0.01572 -0.01575 1.54687 A49 1.49764 0.00020 0.00000 -0.00915 -0.00907 1.48857 A50 2.10801 0.00094 0.00000 -0.03434 -0.03420 2.07381 A51 2.08498 -0.00040 0.00000 0.01409 0.01352 2.09851 A52 2.07943 -0.00019 0.00000 0.01101 0.01031 2.08974 A53 1.99980 -0.00014 0.00000 0.00698 0.00603 2.00582 A54 0.90228 0.00041 0.00000 -0.00559 -0.00566 0.89662 A55 1.89943 0.00008 0.00000 -0.00120 -0.00123 1.89820 A56 1.70973 0.00036 0.00000 -0.01743 -0.01752 1.69222 A57 1.68706 -0.00034 0.00000 0.02284 0.02279 1.70984 A58 1.90289 0.00009 0.00000 -0.00218 -0.00224 1.90064 A59 2.05830 0.00004 0.00000 0.00193 0.00188 2.06018 A60 2.12545 -0.00013 0.00000 0.00349 0.00358 2.12903 A61 2.06522 0.00003 0.00000 -0.00294 -0.00303 2.06219 A62 0.81179 0.00015 0.00000 0.00591 0.00589 0.81768 A63 0.82236 0.00017 0.00000 0.00466 0.00460 0.82696 A64 1.44032 -0.00022 0.00000 0.00817 0.00822 1.44854 A65 2.23017 0.00028 0.00000 0.00370 0.00363 2.23380 A66 1.41523 0.00004 0.00000 0.00676 0.00683 1.42206 A67 0.72789 0.00008 0.00000 0.00526 0.00526 0.73315 A68 2.15944 -0.00012 0.00000 0.01546 0.01552 2.17496 A69 1.49995 0.00011 0.00000 -0.00101 -0.00104 1.49891 A70 1.38978 0.00006 0.00000 0.00533 0.00533 1.39511 A71 1.54862 -0.00017 0.00000 0.01021 0.01026 1.55888 A72 1.47431 0.00010 0.00000 -0.00115 -0.00115 1.47316 A73 2.05934 0.00015 0.00000 0.01067 0.01069 2.07004 A74 2.09990 0.00000 0.00000 -0.00292 -0.00294 2.09696 A75 2.09645 0.00003 0.00000 -0.00415 -0.00430 2.09215 A76 2.00906 -0.00006 0.00000 -0.00160 -0.00168 2.00737 D1 -0.28266 -0.00094 0.00000 0.04132 0.04158 -0.24108 D2 -3.14138 -0.00067 0.00000 0.03321 0.03346 -3.10792 D3 -2.30210 -0.00084 0.00000 0.02896 0.02913 -2.27297 D4 -2.89261 0.00063 0.00000 -0.02892 -0.02908 -2.92169 D5 0.53186 0.00089 0.00000 -0.03703 -0.03720 0.49466 D6 1.37115 0.00073 0.00000 -0.04128 -0.04154 1.32961 D7 2.02389 0.00001 0.00000 0.00516 0.00523 2.02912 D8 -0.83483 0.00027 0.00000 -0.00295 -0.00290 -0.83773 D9 0.00445 0.00011 0.00000 -0.00720 -0.00723 -0.00277 D10 1.62311 -0.00026 0.00000 0.01071 0.01070 1.63381 D11 -1.23561 0.00001 0.00000 0.00260 0.00258 -1.23303 D12 -0.39632 -0.00016 0.00000 -0.00165 -0.00176 -0.39808 D13 1.19979 -0.00057 0.00000 0.01918 0.01913 1.21892 D14 -1.65893 -0.00031 0.00000 0.01107 0.01101 -1.64792 D15 -0.81964 -0.00047 0.00000 0.00682 0.00668 -0.81296 D16 0.40758 -0.00012 0.00000 0.00529 0.00528 0.41286 D17 2.14880 0.00002 0.00000 0.00218 0.00211 2.15092 D18 -0.00905 -0.00022 0.00000 0.01473 0.01461 0.00556 D19 2.55018 -0.00018 0.00000 0.00129 0.00129 2.55147 D20 -1.99178 -0.00004 0.00000 -0.00182 -0.00188 -1.99366 D21 2.13355 -0.00028 0.00000 0.01073 0.01062 2.14417 D22 -1.69686 0.00020 0.00000 -0.01381 -0.01369 -1.71054 D23 0.04437 0.00035 0.00000 -0.01692 -0.01686 0.02751 D24 -2.11349 0.00011 0.00000 -0.00437 -0.00436 -2.11784 D25 3.09620 0.00011 0.00000 -0.00533 -0.00526 3.09093 D26 -1.44576 0.00026 0.00000 -0.00844 -0.00843 -1.45420 D27 2.67957 0.00001 0.00000 0.00410 0.00407 2.68363 D28 2.08220 -0.00015 0.00000 -0.00090 -0.00084 2.08136 D29 -2.45976 -0.00001 0.00000 -0.00401 -0.00401 -2.46377 D30 1.66557 -0.00025 0.00000 0.00853 0.00849 1.67406 D31 3.09344 -0.00031 0.00000 0.02515 0.02512 3.11856 D32 -0.48167 -0.00040 0.00000 0.00122 0.00120 -0.48048 D33 0.82900 -0.00050 0.00000 0.01590 0.01592 0.84492 D34 1.22613 -0.00037 0.00000 0.01627 0.01622 1.24235 D35 1.64708 -0.00032 0.00000 0.01986 0.01985 1.66693 D36 0.23580 -0.00005 0.00000 0.01623 0.01621 0.25202 D37 2.94388 -0.00014 0.00000 -0.00770 -0.00771 2.93617 D38 -2.02863 -0.00024 0.00000 0.00698 0.00701 -2.02162 D39 -1.63150 -0.00011 0.00000 0.00735 0.00731 -1.62419 D40 -1.21055 -0.00006 0.00000 0.01094 0.01094 -1.19961 D41 2.26875 0.00030 0.00000 0.00106 0.00116 2.26991 D42 -1.30636 0.00021 0.00000 -0.02287 -0.02276 -1.32912 D43 0.00431 0.00011 0.00000 -0.00819 -0.00804 -0.00373 D44 0.40145 0.00024 0.00000 -0.00782 -0.00774 0.39370 D45 0.82239 0.00029 0.00000 -0.00423 -0.00411 0.81828 D46 -1.44540 0.00026 0.00000 -0.00720 -0.00720 -1.45259 D47 -2.45943 -0.00001 0.00000 -0.00314 -0.00313 -2.46257 D48 2.14928 0.00002 0.00000 0.00270 0.00263 2.15191 D49 -1.99145 -0.00004 0.00000 -0.00014 -0.00021 -1.99166 D50 0.04499 0.00034 0.00000 -0.01571 -0.01565 0.02934 D51 2.67992 0.00002 0.00000 0.00634 0.00628 2.68620 D52 1.66588 -0.00025 0.00000 0.01039 0.01034 1.67622 D53 -0.00859 -0.00022 0.00000 0.01623 0.01611 0.00751 D54 2.13386 -0.00028 0.00000 0.01339 0.01327 2.14713 D55 -2.11288 0.00010 0.00000 -0.00217 -0.00217 -2.11505 D56 3.09634 0.00012 0.00000 -0.00377 -0.00369 3.09265 D57 2.08230 -0.00015 0.00000 0.00029 0.00037 2.08267 D58 0.40783 -0.00012 0.00000 0.00613 0.00613 0.41396 D59 2.55028 -0.00018 0.00000 0.00329 0.00330 2.55358 D60 -1.69646 0.00020 0.00000 -0.01227 -0.01214 -1.70860 D61 -2.69119 -0.00010 0.00000 0.00689 0.00692 -2.68426 D62 -1.67124 -0.00015 0.00000 0.00908 0.00916 -1.66208 D63 -0.00897 -0.00022 0.00000 0.01446 0.01459 0.00561 D64 -2.15305 -0.00012 0.00000 0.01016 0.01022 -2.14283 D65 2.12378 -0.00013 0.00000 0.00623 0.00630 2.13008 D66 1.45183 -0.00001 0.00000 -0.00490 -0.00492 1.44691 D67 2.47177 -0.00006 0.00000 -0.00271 -0.00268 2.46909 D68 -2.14915 -0.00013 0.00000 0.00267 0.00274 -2.14641 D69 1.98996 -0.00003 0.00000 -0.00163 -0.00162 1.98833 D70 -0.01639 -0.00004 0.00000 -0.00556 -0.00555 -0.02194 D71 -3.09702 0.00012 0.00000 -0.00608 -0.00608 -3.10310 D72 -2.07708 0.00006 0.00000 -0.00388 -0.00384 -2.08092 D73 -0.41481 0.00000 0.00000 0.00150 0.00158 -0.41323 D74 -2.55889 0.00009 0.00000 -0.00280 -0.00278 -2.56168 D75 1.71794 0.00008 0.00000 -0.00674 -0.00671 1.71124 D76 -0.41455 0.00000 0.00000 0.00237 0.00245 -0.41210 D77 -0.00852 -0.00022 0.00000 0.01596 0.01610 0.00758 D78 -2.14873 -0.00012 0.00000 0.00353 0.00360 -2.14513 D79 -2.55883 0.00009 0.00000 -0.00224 -0.00223 -2.56107 D80 -2.15281 -0.00013 0.00000 0.01134 0.01142 -2.14139 D81 1.99017 -0.00004 0.00000 -0.00109 -0.00109 1.98908 D82 1.71836 0.00008 0.00000 -0.00600 -0.00598 1.71238 D83 2.12438 -0.00013 0.00000 0.00758 0.00767 2.13205 D84 -0.01582 -0.00004 0.00000 -0.00485 -0.00483 -0.02066 D85 -3.09691 0.00012 0.00000 -0.00536 -0.00537 -3.10228 D86 -2.69088 -0.00009 0.00000 0.00822 0.00828 -2.68260 D87 1.45209 0.00000 0.00000 -0.00421 -0.00422 1.44787 D88 -2.07700 0.00006 0.00000 -0.00334 -0.00331 -2.08031 D89 -1.67097 -0.00015 0.00000 0.01024 0.01034 -1.66063 D90 2.47200 -0.00006 0.00000 -0.00219 -0.00216 2.46984 D91 0.00423 0.00011 0.00000 -0.00794 -0.00798 -0.00375 D92 2.02333 0.00001 0.00000 0.00492 0.00499 2.02832 D93 -0.83545 0.00028 0.00000 -0.00462 -0.00456 -0.84000 D94 -0.39655 -0.00016 0.00000 -0.00194 -0.00207 -0.39863 D95 1.62254 -0.00026 0.00000 0.01091 0.01090 1.63344 D96 -1.23623 0.00001 0.00000 0.00138 0.00135 -1.23489 D97 -0.81992 -0.00047 0.00000 0.00589 0.00574 -0.81417 D98 1.19918 -0.00057 0.00000 0.01875 0.01872 1.21789 D99 -1.65960 -0.00030 0.00000 0.00921 0.00917 -1.65043 D100 -2.30203 -0.00083 0.00000 0.02616 0.02632 -2.27571 D101 -0.28293 -0.00094 0.00000 0.03902 0.03929 -0.24364 D102 3.14148 -0.00067 0.00000 0.02948 0.02974 -3.11197 D103 1.37130 0.00073 0.00000 -0.04203 -0.04227 1.32902 D104 -2.89279 0.00063 0.00000 -0.02917 -0.02930 -2.92210 D105 0.53162 0.00090 0.00000 -0.03871 -0.03885 0.49277 D106 0.00454 0.00011 0.00000 -0.00743 -0.00730 -0.00276 D107 0.40169 0.00024 0.00000 -0.00717 -0.00711 0.39458 D108 0.82267 0.00029 0.00000 -0.00358 -0.00348 0.81919 D109 2.26855 0.00030 0.00000 0.00140 0.00149 2.27004 D110 -1.30656 0.00022 0.00000 -0.02188 -0.02179 -1.32835 D111 0.82959 -0.00050 0.00000 0.01731 0.01734 0.84693 D112 1.22674 -0.00038 0.00000 0.01757 0.01753 1.24427 D113 1.64772 -0.00033 0.00000 0.02116 0.02116 1.66888 D114 3.09360 -0.00032 0.00000 0.02615 0.02613 3.11973 D115 -0.48152 -0.00040 0.00000 0.00286 0.00285 -0.47866 D116 -2.02811 -0.00024 0.00000 0.00697 0.00701 -2.02110 D117 -1.63096 -0.00011 0.00000 0.00723 0.00720 -1.62376 D118 -1.20998 -0.00006 0.00000 0.01083 0.01083 -1.19914 D119 0.23590 -0.00005 0.00000 0.01581 0.01580 0.25170 D120 2.94397 -0.00013 0.00000 -0.00747 -0.00748 2.93650 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.072280 0.001800 NO RMS Displacement 0.008856 0.001200 NO Predicted change in Energy= 1.831518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081790 1.208985 -0.259959 2 6 0 -1.442553 -0.001473 0.299196 3 1 0 -1.811044 -0.001245 1.310534 4 1 0 -1.371823 2.130316 0.211443 5 1 0 -0.905877 1.276749 -1.316494 6 6 0 -1.057279 -1.207015 -0.252818 7 1 0 -1.337262 -2.130313 0.219233 8 1 0 -0.867038 -1.275782 -1.305928 9 6 0 1.081087 1.208771 0.259600 10 6 0 1.441687 -0.001250 -0.300377 11 1 0 1.809500 -0.001071 -1.311954 12 1 0 1.372346 2.130635 -0.209930 13 1 0 0.905746 1.275074 1.316323 14 6 0 1.058007 -1.206506 0.253097 15 1 0 1.338182 -2.130065 -0.218247 16 1 0 0.868339 -1.274260 1.306400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381308 0.000000 3 H 2.112561 1.076378 0.000000 4 H 1.074798 2.134767 2.438128 0.000000 5 H 1.073221 2.128926 3.058410 1.811153 0.000000 6 C 2.416134 1.380756 2.113317 3.384118 2.706180 7 H 3.383164 2.132941 2.438922 4.260776 3.761996 8 H 2.704484 2.128733 3.059651 3.762809 2.552848 9 C 2.224406 2.799110 3.306511 2.620751 2.537069 10 C 2.798971 2.945900 3.629778 3.566704 2.859515 11 H 3.306129 3.629278 4.470546 4.121210 3.001019 12 H 2.621971 3.567738 4.121977 2.776332 2.672809 13 H 2.537584 2.859829 3.001661 2.671988 3.195888 14 C 3.267500 2.776153 3.286682 4.127977 3.533696 15 H 4.123986 3.539935 4.097154 5.067506 4.224728 16 H 3.524626 2.823945 2.966425 4.220000 4.066332 6 7 8 9 10 6 C 0.000000 7 H 1.074105 0.000000 8 H 1.072362 1.810372 0.000000 9 C 3.266680 4.123047 3.524070 0.000000 10 C 2.775060 3.539133 2.822371 1.381215 0.000000 11 H 3.285497 4.096379 2.964588 2.112838 1.076371 12 H 4.128538 5.067725 4.221343 1.074767 2.134929 13 H 3.532199 4.222718 4.065197 1.073221 2.128368 14 C 2.174944 2.567466 2.478136 2.415395 1.380647 15 H 2.567382 2.710976 2.603045 3.382641 2.132912 16 H 2.478646 2.603735 3.136206 2.703052 2.128618 11 12 13 14 15 11 H 0.000000 12 H 2.439207 0.000000 13 H 3.058293 1.810842 0.000000 14 C 2.113576 3.383743 2.704046 0.000000 15 H 2.439458 4.260846 3.759903 1.074069 0.000000 16 H 3.059832 3.761195 2.549627 1.072385 1.810442 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 1.083357 1.207885 0.257115 2 6 0 1.441745 -0.002939 -0.302775 3 1 0 1.807819 -0.003129 -1.314990 4 1 0 1.373053 2.128920 -0.215074 5 1 0 0.910026 1.275907 1.314060 6 6 0 1.056757 -1.208093 0.250283 7 1 0 1.334821 -2.131679 -0.222339 8 1 0 0.868974 -1.276591 1.303851 9 6 0 -1.080754 1.209473 -0.257277 10 6 0 -1.441053 -0.000181 0.303686 11 1 0 -1.806449 0.000416 1.316138 12 1 0 -1.370101 2.131635 0.212852 13 1 0 -0.907881 1.275518 -1.314422 14 6 0 -1.059729 -1.205822 -0.250579 15 1 0 -1.339569 -2.129093 0.221529 16 1 0 -0.872636 -1.273846 -1.304324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5631929 3.6647674 2.3299512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7542277349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.615158565 A.U. after 11 cycles Convg = 0.6415D-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 0.007697929 -0.002400182 0.003300337 2 6 -0.000223943 0.006180269 0.000742624 3 1 0.000099026 -0.000146121 -0.000221187 4 1 0.000234573 -0.000565377 0.000114895 5 1 0.001130231 -0.000062216 0.000472291 6 6 0.015251417 -0.003066453 0.001192629 7 1 -0.000889277 0.000019659 -0.000238028 8 1 -0.001825474 0.000024680 -0.000780753 9 6 -0.007575947 -0.002334805 -0.003232796 10 6 0.000386921 0.006209460 -0.000604719 11 1 -0.000097985 -0.000151212 0.000237263 12 1 -0.000348388 -0.000553303 -0.000229873 13 1 -0.001167539 -0.000046472 -0.000457152 14 6 -0.015379900 -0.003131273 -0.001276008 15 1 0.000876640 -0.000005376 0.000223600 16 1 0.001831714 0.000028721 0.000756877 ------------------------------------------------------------------- Cartesian Forces: Max 0.015379900 RMS 0.003905492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003234028 RMS 0.000663928 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 --- -0.02001 0.01448 0.02471 0.02539 0.03145 Eigenvalues --- 0.03376 0.03455 0.03514 0.03587 0.04213 Eigenvalues --- 0.04375 0.04693 0.04973 0.05645 0.05826 Eigenvalues --- 0.05994 0.06007 0.06194 0.06367 0.06730 Eigenvalues --- 0.07314 0.07464 0.07846 0.08058 0.08145 Eigenvalues --- 0.08602 0.08920 0.12622 0.27030 0.27134 Eigenvalues --- 0.28471 0.28600 0.28873 0.28946 0.29099 Eigenvalues --- 0.29973 0.33176 0.34258 0.35489 0.36485 Eigenvalues --- 0.36488 0.37773 Eigenvectors required to have negative eigenvalues: R4 R6 R12 R7 R13 1 -0.40356 -0.29018 -0.28566 -0.21573 -0.21567 R17 R5 R10 R20 R18 1 0.19765 -0.17938 -0.17923 0.15694 0.15665 RFO step: Lambda0=1.547891113D-08 Lambda=-1.14137780D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00457975 RMS(Int)= 0.00002809 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00001854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00169 0.00000 -0.00230 -0.00232 2.60797 R2 2.03107 -0.00006 0.00000 0.00004 0.00004 2.03111 R3 2.02809 0.00036 0.00000 0.00004 0.00002 2.02811 R4 4.20352 -0.00181 0.00000 -0.03035 -0.03034 4.17318 R5 5.28929 -0.00208 0.00000 -0.02911 -0.02910 5.26019 R6 4.95481 -0.00114 0.00000 -0.02243 -0.02243 4.93238 R7 4.79534 -0.00166 0.00000 -0.02458 -0.02457 4.77077 R8 2.03406 -0.00024 0.00000 -0.00079 -0.00079 2.03327 R9 2.60925 0.00296 0.00000 0.00365 0.00362 2.61286 R10 5.28955 -0.00207 0.00000 -0.02901 -0.02899 5.26056 R11 5.24617 -0.00101 0.00000 -0.03920 -0.03918 5.20699 R12 4.95250 -0.00111 0.00000 -0.02199 -0.02199 4.93051 R13 4.79436 -0.00165 0.00000 -0.02439 -0.02437 4.76999 R14 2.02976 0.00096 0.00000 0.00003 0.00001 2.02977 R15 2.02647 0.00027 0.00000 0.00018 0.00016 2.02663 R16 5.24410 -0.00098 0.00000 -0.03880 -0.03878 5.20532 R17 4.11005 -0.00323 0.00000 -0.05972 -0.05973 4.05032 R18 4.85165 -0.00160 0.00000 -0.04470 -0.04469 4.80696 R19 4.68396 -0.00083 0.00000 -0.03699 -0.03698 4.64698 R20 4.85181 -0.00161 0.00000 -0.04464 -0.04462 4.80718 R21 4.68300 -0.00082 0.00000 -0.03691 -0.03690 4.64609 R22 2.61012 -0.00164 0.00000 -0.00214 -0.00217 2.60795 R23 2.03102 -0.00003 0.00000 0.00014 0.00013 2.03115 R24 2.02809 0.00038 0.00000 0.00009 0.00007 2.02816 R25 2.03405 -0.00026 0.00000 -0.00082 -0.00082 2.03322 R26 2.60905 0.00300 0.00000 0.00381 0.00377 2.61282 R27 2.02970 0.00098 0.00000 0.00010 0.00008 2.02977 R28 2.02651 0.00025 0.00000 0.00012 0.00010 2.02661 A1 2.09805 -0.00052 0.00000 -0.00347 -0.00346 2.09459 A2 2.09053 0.00027 0.00000 0.00149 0.00148 2.09201 A3 1.43277 0.00052 0.00000 -0.00066 -0.00065 1.43211 A4 2.14691 0.00034 0.00000 0.00129 0.00130 2.14820 A5 1.54673 0.00008 0.00000 -0.00212 -0.00212 1.54461 A6 2.00632 0.00003 0.00000 0.00007 0.00006 2.00638 A7 2.23988 0.00018 0.00000 0.00605 0.00606 2.24594 A8 1.51365 0.00037 0.00000 0.00298 0.00298 1.51663 A9 1.48729 0.00010 0.00000 0.00142 0.00141 1.48870 A10 1.43569 -0.00010 0.00000 -0.00020 -0.00020 1.43549 A11 1.41332 -0.00021 0.00000 0.00024 0.00024 1.41356 A12 2.07315 0.00014 0.00000 0.00406 0.00407 2.07722 A13 0.80710 -0.00016 0.00000 0.00318 0.00319 0.81029 A14 0.81493 0.00014 0.00000 0.00468 0.00470 0.81963 A15 0.71650 0.00028 0.00000 0.00368 0.00370 0.72019 A16 2.05960 0.00017 0.00000 0.00203 0.00202 2.06161 A17 2.12987 -0.00020 0.00000 -0.00288 -0.00289 2.12698 A18 1.70965 0.00035 0.00000 0.00206 0.00206 1.71171 A19 2.06161 -0.00003 0.00000 -0.00043 -0.00042 2.06119 A20 1.89848 0.00021 0.00000 0.00105 0.00105 1.89953 A21 1.90081 -0.00002 0.00000 0.00152 0.00152 1.90233 A22 1.69136 -0.00032 0.00000 -0.00337 -0.00337 1.68799 A23 0.89612 0.00048 0.00000 0.00577 0.00580 0.90192 A24 2.09680 -0.00015 0.00000 -0.00399 -0.00405 2.09275 A25 2.09221 -0.00040 0.00000 -0.00353 -0.00360 2.08861 A26 1.44926 -0.00054 0.00000 0.00200 0.00199 1.45125 A27 2.17593 0.00030 0.00000 0.00903 0.00906 2.18499 A28 1.55977 -0.00008 0.00000 0.00327 0.00327 1.56303 A29 2.00723 -0.00012 0.00000 -0.00138 -0.00149 2.00574 A30 2.23415 0.00123 0.00000 0.01011 0.01014 2.24429 A31 1.49898 0.00034 0.00000 0.00407 0.00406 1.50304 A32 1.47337 0.00037 0.00000 0.00305 0.00304 1.47641 A33 1.42152 0.00071 0.00000 0.00683 0.00682 1.42835 A34 1.39453 0.00085 0.00000 0.00658 0.00658 1.40111 A35 2.06941 0.00123 0.00000 0.01302 0.01304 2.08245 A36 0.81789 0.00094 0.00000 0.00689 0.00692 0.82481 A37 0.82709 0.00071 0.00000 0.00662 0.00664 0.83373 A38 0.73313 0.00041 0.00000 0.00635 0.00637 0.73950 A39 0.80716 -0.00018 0.00000 0.00309 0.00310 0.81026 A40 0.81520 0.00013 0.00000 0.00462 0.00463 0.81982 A41 1.43270 0.00051 0.00000 -0.00071 -0.00071 1.43198 A42 2.24128 0.00015 0.00000 0.00571 0.00572 2.24700 A43 1.43587 -0.00011 0.00000 -0.00030 -0.00030 1.43557 A44 0.71689 0.00027 0.00000 0.00357 0.00359 0.72048 A45 2.14713 0.00032 0.00000 0.00112 0.00113 2.14826 A46 1.51477 0.00036 0.00000 0.00276 0.00275 1.51753 A47 1.41360 -0.00021 0.00000 0.00020 0.00019 1.41380 A48 1.54687 0.00007 0.00000 -0.00219 -0.00219 1.54469 A49 1.48857 0.00008 0.00000 0.00114 0.00113 1.48970 A50 2.07381 0.00012 0.00000 0.00391 0.00392 2.07773 A51 2.09851 -0.00051 0.00000 -0.00343 -0.00342 2.09509 A52 2.08974 0.00027 0.00000 0.00152 0.00151 2.09125 A53 2.00582 0.00005 0.00000 0.00021 0.00020 2.00603 A54 0.89662 0.00046 0.00000 0.00567 0.00569 0.90231 A55 1.89820 0.00021 0.00000 0.00102 0.00102 1.89922 A56 1.69222 -0.00034 0.00000 -0.00355 -0.00356 1.68866 A57 1.70984 0.00034 0.00000 0.00205 0.00205 1.71189 A58 1.90064 -0.00002 0.00000 0.00140 0.00140 1.90204 A59 2.06018 0.00017 0.00000 0.00201 0.00200 2.06219 A60 2.12903 -0.00020 0.00000 -0.00277 -0.00279 2.12624 A61 2.06219 -0.00004 0.00000 -0.00059 -0.00058 2.06161 A62 0.81768 0.00093 0.00000 0.00684 0.00687 0.82455 A63 0.82696 0.00071 0.00000 0.00667 0.00670 0.83366 A64 1.44854 -0.00053 0.00000 0.00212 0.00212 1.45065 A65 2.23380 0.00122 0.00000 0.01007 0.01010 2.24389 A66 1.42206 0.00070 0.00000 0.00674 0.00674 1.42879 A67 0.73315 0.00041 0.00000 0.00635 0.00636 0.73952 A68 2.17496 0.00029 0.00000 0.00914 0.00917 2.18413 A69 1.49891 0.00034 0.00000 0.00402 0.00401 1.50293 A70 1.39511 0.00085 0.00000 0.00656 0.00655 1.40167 A71 1.55888 -0.00007 0.00000 0.00345 0.00345 1.56232 A72 1.47316 0.00037 0.00000 0.00299 0.00299 1.47615 A73 2.07004 0.00123 0.00000 0.01300 0.01302 2.08306 A74 2.09696 -0.00014 0.00000 -0.00384 -0.00390 2.09306 A75 2.09215 -0.00041 0.00000 -0.00368 -0.00374 2.08841 A76 2.00737 -0.00011 0.00000 -0.00141 -0.00152 2.00585 D1 -0.24108 -0.00030 0.00000 -0.00370 -0.00370 -0.24478 D2 -3.10792 -0.00003 0.00000 0.00168 0.00168 -3.10624 D3 -2.27297 -0.00058 0.00000 -0.00775 -0.00777 -2.28074 D4 -2.92169 0.00022 0.00000 0.00099 0.00099 -2.92070 D5 0.49466 0.00049 0.00000 0.00637 0.00638 0.50103 D6 1.32961 -0.00006 0.00000 -0.00307 -0.00308 1.32653 D7 2.02912 0.00010 0.00000 0.00206 0.00206 2.03117 D8 -0.83773 0.00037 0.00000 0.00744 0.00744 -0.83028 D9 -0.00277 -0.00018 0.00000 -0.00200 -0.00201 -0.00479 D10 1.63381 0.00007 0.00000 -0.00134 -0.00134 1.63247 D11 -1.23303 0.00035 0.00000 0.00404 0.00404 -1.22899 D12 -0.39808 -0.00021 0.00000 -0.00539 -0.00541 -0.40349 D13 1.21892 -0.00009 0.00000 -0.00299 -0.00300 1.21593 D14 -1.64792 0.00019 0.00000 0.00239 0.00239 -1.64553 D15 -0.81296 -0.00037 0.00000 -0.00704 -0.00707 -0.82003 D16 0.41286 0.00033 0.00000 -0.00028 -0.00029 0.41257 D17 2.15092 0.00023 0.00000 0.00195 0.00195 2.15286 D18 0.00556 0.00036 0.00000 0.00396 0.00394 0.00951 D19 2.55147 0.00015 0.00000 -0.00336 -0.00337 2.54810 D20 -1.99366 0.00005 0.00000 -0.00113 -0.00113 -1.99479 D21 2.14417 0.00018 0.00000 0.00087 0.00087 2.14504 D22 -1.71054 0.00015 0.00000 -0.00203 -0.00204 -1.71258 D23 0.02751 0.00005 0.00000 0.00019 0.00020 0.02771 D24 -2.11784 0.00018 0.00000 0.00220 0.00220 -2.11565 D25 3.09093 0.00033 0.00000 -0.00240 -0.00240 3.08853 D26 -1.45420 0.00024 0.00000 -0.00018 -0.00016 -1.45436 D27 2.68363 0.00037 0.00000 0.00183 0.00183 2.68547 D28 2.08136 -0.00009 0.00000 -0.00369 -0.00369 2.07767 D29 -2.46377 -0.00019 0.00000 -0.00146 -0.00146 -2.46522 D30 1.67406 -0.00006 0.00000 0.00054 0.00054 1.67460 D31 3.11856 0.00062 0.00000 0.00637 0.00635 3.12490 D32 -0.48048 -0.00106 0.00000 -0.01607 -0.01606 -0.49653 D33 0.84492 -0.00045 0.00000 -0.00579 -0.00580 0.83912 D34 1.24235 0.00001 0.00000 -0.00346 -0.00345 1.23890 D35 1.66693 0.00022 0.00000 0.00060 0.00061 1.66754 D36 0.25202 0.00086 0.00000 0.01138 0.01137 0.26338 D37 2.93617 -0.00082 0.00000 -0.01106 -0.01104 2.92513 D38 -2.02162 -0.00021 0.00000 -0.00077 -0.00078 -2.02241 D39 -1.62419 0.00025 0.00000 0.00156 0.00157 -1.62262 D40 -1.19961 0.00047 0.00000 0.00561 0.00563 -1.19398 D41 2.26991 0.00090 0.00000 0.01029 0.01027 2.28018 D42 -1.32912 -0.00078 0.00000 -0.01215 -0.01213 -1.34125 D43 -0.00373 -0.00017 0.00000 -0.00187 -0.00188 -0.00561 D44 0.39370 0.00029 0.00000 0.00047 0.00047 0.39418 D45 0.81828 0.00050 0.00000 0.00452 0.00454 0.82282 D46 -1.45259 0.00023 0.00000 -0.00023 -0.00022 -1.45281 D47 -2.46257 -0.00019 0.00000 -0.00144 -0.00144 -2.46400 D48 2.15191 0.00024 0.00000 0.00199 0.00199 2.15390 D49 -1.99166 0.00005 0.00000 -0.00119 -0.00119 -1.99285 D50 0.02934 0.00005 0.00000 0.00017 0.00017 0.02952 D51 2.68620 0.00034 0.00000 0.00149 0.00149 2.68769 D52 1.67622 -0.00008 0.00000 0.00028 0.00028 1.67650 D53 0.00751 0.00035 0.00000 0.00372 0.00371 0.01122 D54 2.14713 0.00016 0.00000 0.00053 0.00053 2.14766 D55 -2.11505 0.00016 0.00000 0.00189 0.00189 -2.11317 D56 3.09265 0.00032 0.00000 -0.00262 -0.00262 3.09002 D57 2.08267 -0.00010 0.00000 -0.00383 -0.00384 2.07883 D58 0.41396 0.00032 0.00000 -0.00040 -0.00041 0.41355 D59 2.55358 0.00013 0.00000 -0.00358 -0.00359 2.54999 D60 -1.70860 0.00014 0.00000 -0.00222 -0.00223 -1.71083 D61 -2.68426 0.00037 0.00000 0.00043 0.00042 -2.68384 D62 -1.66208 0.00012 0.00000 0.00267 0.00266 -1.65942 D63 0.00561 0.00036 0.00000 0.00400 0.00400 0.00961 D64 -2.14283 0.00057 0.00000 0.00361 0.00362 -2.13922 D65 2.13008 -0.00009 0.00000 -0.00195 -0.00197 2.12811 D66 1.44691 0.00001 0.00000 -0.00348 -0.00349 1.44341 D67 2.46909 -0.00024 0.00000 -0.00125 -0.00126 2.46783 D68 -2.14641 0.00001 0.00000 0.00009 0.00008 -2.14632 D69 1.98833 0.00021 0.00000 -0.00030 -0.00030 1.98804 D70 -0.02194 -0.00045 0.00000 -0.00586 -0.00589 -0.02783 D71 -3.10310 0.00040 0.00000 -0.00201 -0.00201 -3.10512 D72 -2.08092 0.00015 0.00000 0.00022 0.00022 -2.08070 D73 -0.41323 0.00040 0.00000 0.00155 0.00156 -0.41167 D74 -2.56168 0.00060 0.00000 0.00116 0.00118 -2.56049 D75 1.71124 -0.00006 0.00000 -0.00440 -0.00441 1.70683 D76 -0.41210 0.00039 0.00000 0.00142 0.00143 -0.41067 D77 0.00758 0.00035 0.00000 0.00377 0.00376 0.01134 D78 -2.14513 0.00000 0.00000 -0.00008 -0.00009 -2.14522 D79 -2.56107 0.00060 0.00000 0.00130 0.00132 -2.55975 D80 -2.14139 0.00056 0.00000 0.00365 0.00366 -2.13774 D81 1.98908 0.00021 0.00000 -0.00020 -0.00019 1.98889 D82 1.71238 -0.00006 0.00000 -0.00437 -0.00438 1.70800 D83 2.13205 -0.00009 0.00000 -0.00202 -0.00205 2.13001 D84 -0.02066 -0.00045 0.00000 -0.00587 -0.00590 -0.02656 D85 -3.10228 0.00040 0.00000 -0.00204 -0.00204 -3.10432 D86 -2.68260 0.00036 0.00000 0.00030 0.00029 -2.68231 D87 1.44787 0.00001 0.00000 -0.00355 -0.00356 1.44431 D88 -2.08031 0.00014 0.00000 0.00020 0.00021 -2.08010 D89 -1.66063 0.00011 0.00000 0.00255 0.00255 -1.65809 D90 2.46984 -0.00025 0.00000 -0.00130 -0.00131 2.46854 D91 -0.00375 -0.00018 0.00000 -0.00189 -0.00190 -0.00565 D92 2.02832 0.00009 0.00000 0.00201 0.00201 2.03033 D93 -0.84000 0.00039 0.00000 0.00775 0.00775 -0.83225 D94 -0.39863 -0.00020 0.00000 -0.00528 -0.00530 -0.40392 D95 1.63344 0.00007 0.00000 -0.00138 -0.00139 1.63205 D96 -1.23489 0.00037 0.00000 0.00436 0.00436 -1.23053 D97 -0.81417 -0.00035 0.00000 -0.00687 -0.00689 -0.82107 D98 1.21789 -0.00008 0.00000 -0.00297 -0.00298 1.21491 D99 -1.65043 0.00022 0.00000 0.00277 0.00276 -1.64767 D100 -2.27571 -0.00053 0.00000 -0.00721 -0.00723 -2.28294 D101 -0.24364 -0.00026 0.00000 -0.00331 -0.00332 -0.24696 D102 -3.11197 0.00004 0.00000 0.00243 0.00243 -3.10954 D103 1.32902 -0.00007 0.00000 -0.00312 -0.00313 1.32590 D104 -2.92210 0.00020 0.00000 0.00078 0.00078 -2.92131 D105 0.49277 0.00050 0.00000 0.00652 0.00653 0.49929 D106 -0.00276 -0.00018 0.00000 -0.00198 -0.00199 -0.00475 D107 0.39458 0.00028 0.00000 0.00027 0.00028 0.39486 D108 0.81919 0.00050 0.00000 0.00444 0.00446 0.82365 D109 2.27004 0.00089 0.00000 0.01025 0.01024 2.28028 D110 -1.32835 -0.00079 0.00000 -0.01228 -0.01225 -1.34061 D111 0.84693 -0.00047 0.00000 -0.00602 -0.00603 0.84090 D112 1.24427 -0.00001 0.00000 -0.00376 -0.00376 1.24051 D113 1.66888 0.00021 0.00000 0.00041 0.00042 1.66930 D114 3.11973 0.00060 0.00000 0.00622 0.00620 3.12593 D115 -0.47866 -0.00108 0.00000 -0.01631 -0.01629 -0.49496 D116 -2.02110 -0.00020 0.00000 -0.00066 -0.00067 -2.02177 D117 -1.62376 0.00025 0.00000 0.00159 0.00160 -1.62216 D118 -1.19914 0.00048 0.00000 0.00576 0.00578 -1.19336 D119 0.25170 0.00087 0.00000 0.01157 0.01156 0.26326 D120 2.93650 -0.00081 0.00000 -0.01095 -0.01094 2.92556 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.029308 0.001800 NO RMS Displacement 0.004580 0.001200 NO Predicted change in Energy=-5.829193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073466 1.207897 -0.259857 2 6 0 -1.434593 -0.000498 0.300488 3 1 0 -1.803626 -0.000746 1.311186 4 1 0 -1.367991 2.128169 0.210877 5 1 0 -0.897628 1.275734 -1.316408 6 6 0 -1.041822 -1.206672 -0.249647 7 1 0 -1.328077 -2.128590 0.221344 8 1 0 -0.861137 -1.275216 -1.304537 9 6 0 1.072925 1.207825 0.259583 10 6 0 1.433917 -0.000232 -0.301550 11 1 0 1.802209 -0.000578 -1.312489 12 1 0 1.368313 2.128667 -0.209533 13 1 0 0.897518 1.274261 1.316322 14 6 0 1.042498 -1.206234 0.249863 15 1 0 1.328825 -2.128490 -0.220427 16 1 0 0.862362 -1.273750 1.304905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380080 0.000000 3 H 2.112375 1.075962 0.000000 4 H 1.074819 2.131593 2.435721 0.000000 5 H 1.073229 2.128721 3.058510 1.811212 0.000000 6 C 2.414798 1.382668 2.114426 3.382252 2.705755 7 H 3.380611 2.132225 2.437544 4.256959 3.760238 8 H 2.702275 2.128348 3.058523 3.759842 2.551238 9 C 2.208350 2.783768 3.292576 2.609114 2.524171 10 C 2.783574 2.931007 3.616988 3.555751 2.845018 11 H 3.292104 3.616433 4.459340 4.111250 2.986320 12 H 2.610102 3.556648 4.111956 2.768413 2.662171 13 H 2.524584 2.845289 2.986946 2.661522 3.186506 14 C 3.250407 2.755420 3.268031 4.114635 3.518161 15 H 4.111451 3.526497 4.084774 5.057468 4.212719 16 H 3.514894 2.811765 2.954331 4.212413 4.058166 6 7 8 9 10 6 C 0.000000 7 H 1.074108 0.000000 8 H 1.072446 1.809584 0.000000 9 C 3.249810 4.110711 3.514621 0.000000 10 C 2.754537 3.525896 2.810488 1.380068 0.000000 11 H 3.266927 4.084088 2.952656 2.112700 1.075935 12 H 4.115196 5.057708 4.213775 1.074836 2.131896 13 H 3.516863 4.210896 4.057290 1.073257 2.128278 14 C 2.143338 2.543852 2.458606 2.414271 1.382645 15 H 2.543731 2.693379 2.588302 3.380369 2.132394 16 H 2.459074 2.588992 3.127241 2.700972 2.128196 11 12 13 14 15 11 H 0.000000 12 H 2.436895 0.000000 13 H 3.058485 1.811047 0.000000 14 C 2.114642 3.382124 2.703925 0.000000 15 H 2.438176 4.257353 3.758502 1.074110 0.000000 16 H 3.058599 3.758450 2.548279 1.072436 1.809642 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 1.074205 1.206931 0.259738 2 6 0 1.434538 -0.001702 -0.300607 3 1 0 1.803571 -0.002192 -1.311305 4 1 0 1.369336 2.127009 -0.210996 5 1 0 0.898412 1.274883 1.316289 6 6 0 1.040974 -1.207617 0.249528 7 1 0 1.326624 -2.129723 -0.221463 8 1 0 0.860244 -1.276042 1.304418 9 6 0 -1.072185 1.208270 -0.259702 10 6 0 -1.433971 0.000450 0.301431 11 1 0 -1.802263 0.000346 1.312370 12 1 0 -1.366968 2.129305 0.209414 13 1 0 -0.896734 1.274591 -1.316441 14 6 0 -1.043345 -1.205809 -0.249983 15 1 0 -1.330278 -2.127876 0.220308 16 1 0 -0.863253 -1.273443 -1.305024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687613 3.7173333 2.3521516 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 228.3842785058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.616263914 A.U. after 11 cycles Convg = 0.2195D-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 0.004707579 -0.002734636 0.003536130 2 6 -0.001051742 0.007153402 0.000152438 3 1 0.000030468 0.000000872 0.000035640 4 1 0.000529897 -0.000266552 0.000017633 5 1 0.001169548 -0.000099302 0.000544279 6 6 0.016133303 -0.003697871 0.001071026 7 1 -0.000900191 -0.000224433 -0.000323514 8 1 -0.002077817 -0.000141200 -0.000914333 9 6 -0.004609154 -0.002731209 -0.003497775 10 6 0.001162098 0.007161304 0.000004525 11 1 -0.000018500 0.000009299 -0.000033785 12 1 -0.000627317 -0.000292300 -0.000101103 13 1 -0.001189120 -0.000078318 -0.000551729 14 6 -0.016226373 -0.003698409 -0.001167968 15 1 0.000892566 -0.000211973 0.000312094 16 1 0.002074754 -0.000148675 0.000916441 ------------------------------------------------------------------- Cartesian Forces: Max 0.016226373 RMS 0.003973735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003696340 RMS 0.000701326 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02508 0.00607 0.01445 0.02497 0.02536 Eigenvalues --- 0.03145 0.03383 0.03449 0.03584 0.04196 Eigenvalues --- 0.04371 0.04689 0.04850 0.05644 0.05720 Eigenvalues --- 0.05827 0.06025 0.06205 0.06393 0.06755 Eigenvalues --- 0.07030 0.07302 0.07836 0.07949 0.08146 Eigenvalues --- 0.08630 0.08914 0.12687 0.26903 0.27037 Eigenvalues --- 0.28175 0.28520 0.28747 0.28816 0.28939 Eigenvalues --- 0.29838 0.33119 0.33587 0.35417 0.36485 Eigenvalues --- 0.36487 0.36815 Eigenvectors required to have negative eigenvalues: R17 R4 R18 R20 R6 1 0.32124 -0.30863 0.23406 0.23405 -0.21897 R12 R19 R21 R13 R7 1 -0.21614 0.14813 0.14807 -0.13498 -0.13457 RFO step: Lambda0=7.013183621D-04 Lambda=-4.07217434D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.00938275 RMS(Int)= 0.00012767 Iteration 2 RMS(Cart)= 0.00008964 RMS(Int)= 0.00008329 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60797 -0.00196 0.00000 0.00961 0.00946 2.61743 R2 2.03111 -0.00014 0.00000 0.00112 0.00102 2.03214 R3 2.02811 0.00032 0.00000 0.00087 0.00072 2.02883 R4 4.17318 -0.00116 0.00000 -0.12853 -0.12858 4.04460 R5 5.26019 -0.00168 0.00000 -0.08056 -0.08049 5.17970 R6 4.93238 -0.00080 0.00000 -0.09560 -0.09553 4.83685 R7 4.77077 -0.00140 0.00000 -0.08641 -0.08636 4.68441 R8 2.03327 0.00002 0.00000 -0.00017 -0.00017 2.03310 R9 2.61286 0.00370 0.00000 -0.00120 -0.00130 2.61157 R10 5.26056 -0.00168 0.00000 -0.08045 -0.08038 5.18018 R11 5.20699 -0.00063 0.00000 -0.05537 -0.05527 5.15172 R12 4.93051 -0.00077 0.00000 -0.09377 -0.09371 4.83680 R13 4.76999 -0.00139 0.00000 -0.08611 -0.08605 4.68394 R14 2.02977 0.00118 0.00000 0.00040 0.00037 2.03014 R15 2.02663 0.00029 0.00000 0.00059 0.00056 2.02718 R16 5.20532 -0.00061 0.00000 -0.05417 -0.05408 5.15124 R17 4.05032 -0.00339 0.00000 -0.06908 -0.06907 3.98125 R18 4.80696 -0.00169 0.00000 -0.04931 -0.04933 4.75763 R19 4.64698 -0.00074 0.00000 -0.04478 -0.04477 4.60221 R20 4.80718 -0.00168 0.00000 -0.04908 -0.04909 4.75809 R21 4.64609 -0.00074 0.00000 -0.04462 -0.04461 4.60148 R22 2.60795 -0.00197 0.00000 0.00960 0.00944 2.61740 R23 2.03115 -0.00014 0.00000 0.00109 0.00098 2.03213 R24 2.02816 0.00032 0.00000 0.00084 0.00069 2.02885 R25 2.03322 0.00003 0.00000 -0.00012 -0.00012 2.03310 R26 2.61282 0.00369 0.00000 -0.00114 -0.00124 2.61158 R27 2.02977 0.00118 0.00000 0.00038 0.00034 2.03012 R28 2.02661 0.00030 0.00000 0.00063 0.00059 2.02720 A1 2.09459 -0.00037 0.00000 -0.00874 -0.00907 2.08552 A2 2.09201 0.00027 0.00000 -0.00581 -0.00608 2.08593 A3 1.43211 0.00056 0.00000 0.00695 0.00692 1.43903 A4 2.14820 0.00030 0.00000 0.02049 0.02059 2.16879 A5 1.54461 0.00010 0.00000 0.00735 0.00730 1.55191 A6 2.00638 0.00001 0.00000 -0.00459 -0.00503 2.00135 A7 2.24594 -0.00005 0.00000 0.02313 0.02328 2.26921 A8 1.51663 0.00022 0.00000 0.00886 0.00884 1.52548 A9 1.48870 0.00004 0.00000 0.00832 0.00829 1.49698 A10 1.43549 -0.00021 0.00000 0.01034 0.01032 1.44581 A11 1.41356 -0.00032 0.00000 0.01173 0.01169 1.42525 A12 2.07722 -0.00007 0.00000 0.02497 0.02510 2.10232 A13 0.81029 -0.00027 0.00000 0.01451 0.01464 0.82493 A14 0.81963 0.00001 0.00000 0.01503 0.01517 0.83480 A15 0.72019 0.00020 0.00000 0.01354 0.01365 0.73384 A16 2.06161 0.00012 0.00000 0.00018 0.00015 2.06176 A17 2.12698 -0.00014 0.00000 -0.00557 -0.00567 2.12131 A18 1.71171 0.00050 0.00000 -0.00964 -0.00962 1.70210 A19 2.06119 -0.00006 0.00000 0.00132 0.00131 2.06250 A20 1.89953 0.00022 0.00000 0.00233 0.00234 1.90187 A21 1.90233 -0.00006 0.00000 0.00402 0.00402 1.90635 A22 1.68799 -0.00043 0.00000 0.00384 0.00384 1.69184 A23 0.90192 0.00050 0.00000 0.01273 0.01280 0.91472 A24 2.09275 -0.00007 0.00000 -0.00291 -0.00295 2.08980 A25 2.08861 -0.00046 0.00000 -0.00316 -0.00324 2.08537 A26 1.45125 -0.00064 0.00000 -0.00109 -0.00108 1.45017 A27 2.18499 0.00036 0.00000 0.00695 0.00702 2.19201 A28 1.56303 -0.00004 0.00000 0.00096 0.00100 1.56404 A29 2.00574 -0.00021 0.00000 -0.00330 -0.00343 2.00231 A30 2.24429 0.00131 0.00000 0.01326 0.01328 2.25757 A31 1.50304 0.00026 0.00000 0.00539 0.00537 1.50840 A32 1.47641 0.00034 0.00000 0.00467 0.00464 1.48105 A33 1.42835 0.00080 0.00000 0.00712 0.00712 1.43547 A34 1.40111 0.00093 0.00000 0.00671 0.00669 1.40780 A35 2.08245 0.00134 0.00000 0.01418 0.01420 2.09665 A36 0.82481 0.00110 0.00000 0.00825 0.00829 0.83311 A37 0.83373 0.00080 0.00000 0.00823 0.00826 0.84200 A38 0.73950 0.00044 0.00000 0.00712 0.00715 0.74665 A39 0.81026 -0.00027 0.00000 0.01440 0.01452 0.82478 A40 0.81982 0.00001 0.00000 0.01494 0.01507 0.83489 A41 1.43198 0.00056 0.00000 0.00691 0.00688 1.43886 A42 2.24700 -0.00007 0.00000 0.02205 0.02220 2.26919 A43 1.43557 -0.00021 0.00000 0.01032 0.01030 1.44587 A44 0.72048 0.00020 0.00000 0.01331 0.01341 0.73388 A45 2.14826 0.00029 0.00000 0.02022 0.02031 2.16857 A46 1.51753 0.00020 0.00000 0.00798 0.00798 1.52550 A47 1.41380 -0.00032 0.00000 0.01174 0.01170 1.42550 A48 1.54469 0.00010 0.00000 0.00722 0.00716 1.55185 A49 1.48970 0.00002 0.00000 0.00730 0.00727 1.49697 A50 2.07773 -0.00008 0.00000 0.02479 0.02491 2.10264 A51 2.09509 -0.00037 0.00000 -0.00882 -0.00912 2.08596 A52 2.09125 0.00028 0.00000 -0.00551 -0.00577 2.08548 A53 2.00603 0.00002 0.00000 -0.00430 -0.00472 2.00131 A54 0.90231 0.00050 0.00000 0.01259 0.01266 0.91498 A55 1.89922 0.00022 0.00000 0.00224 0.00225 1.90146 A56 1.68866 -0.00043 0.00000 0.00338 0.00338 1.69205 A57 1.71189 0.00050 0.00000 -0.00963 -0.00961 1.70229 A58 1.90204 -0.00006 0.00000 0.00383 0.00383 1.90587 A59 2.06219 0.00012 0.00000 0.00002 -0.00001 2.06218 A60 2.12624 -0.00014 0.00000 -0.00541 -0.00552 2.12072 A61 2.06161 -0.00006 0.00000 0.00114 0.00113 2.06274 A62 0.82455 0.00111 0.00000 0.00836 0.00841 0.83296 A63 0.83366 0.00080 0.00000 0.00835 0.00838 0.84204 A64 1.45065 -0.00063 0.00000 -0.00066 -0.00066 1.44999 A65 2.24389 0.00131 0.00000 0.01330 0.01332 2.25722 A66 1.42879 0.00079 0.00000 0.00699 0.00698 1.43578 A67 0.73952 0.00044 0.00000 0.00710 0.00713 0.74665 A68 2.18413 0.00037 0.00000 0.00749 0.00756 2.19170 A69 1.50293 0.00025 0.00000 0.00528 0.00526 1.50818 A70 1.40167 0.00093 0.00000 0.00660 0.00658 1.40825 A71 1.56232 -0.00003 0.00000 0.00149 0.00153 1.56385 A72 1.47615 0.00034 0.00000 0.00460 0.00457 1.48072 A73 2.08306 0.00134 0.00000 0.01406 0.01408 2.09714 A74 2.09306 -0.00007 0.00000 -0.00297 -0.00301 2.09005 A75 2.08841 -0.00046 0.00000 -0.00319 -0.00327 2.08514 A76 2.00585 -0.00021 0.00000 -0.00337 -0.00349 2.00236 D1 -0.24478 -0.00011 0.00000 -0.02955 -0.02945 -0.27422 D2 -3.10624 0.00021 0.00000 -0.01309 -0.01300 -3.11923 D3 -2.28074 -0.00042 0.00000 -0.02804 -0.02797 -2.30870 D4 -2.92070 0.00011 0.00000 0.01813 0.01806 -2.90264 D5 0.50103 0.00043 0.00000 0.03459 0.03451 0.53554 D6 1.32653 -0.00020 0.00000 0.01964 0.01954 1.34607 D7 2.03117 0.00008 0.00000 -0.00015 -0.00009 2.03109 D8 -0.83028 0.00040 0.00000 0.01632 0.01636 -0.81392 D9 -0.00479 -0.00023 0.00000 0.00136 0.00139 -0.00339 D10 1.63247 0.00013 0.00000 -0.00770 -0.00775 1.62472 D11 -1.22899 0.00045 0.00000 0.00876 0.00870 -1.22029 D12 -0.40349 -0.00018 0.00000 -0.00619 -0.00627 -0.40976 D13 1.21593 0.00003 0.00000 -0.01483 -0.01492 1.20100 D14 -1.64553 0.00035 0.00000 0.00164 0.00153 -1.64401 D15 -0.82003 -0.00028 0.00000 -0.01332 -0.01344 -0.83348 D16 0.41257 0.00037 0.00000 -0.00501 -0.00505 0.40752 D17 2.15286 0.00023 0.00000 0.00092 0.00090 2.15377 D18 0.00951 0.00043 0.00000 -0.00279 -0.00282 0.00669 D19 2.54810 0.00035 0.00000 -0.00271 -0.00274 2.54536 D20 -1.99479 0.00021 0.00000 0.00322 0.00322 -1.99158 D21 2.14504 0.00041 0.00000 -0.00049 -0.00051 2.14453 D22 -1.71258 0.00018 0.00000 0.00532 0.00536 -1.70722 D23 0.02771 0.00004 0.00000 0.01125 0.01131 0.03902 D24 -2.11565 0.00024 0.00000 0.00754 0.00759 -2.10806 D25 3.08853 0.00040 0.00000 -0.00037 -0.00033 3.08820 D26 -1.45436 0.00026 0.00000 0.00556 0.00562 -1.44874 D27 2.68547 0.00046 0.00000 0.00185 0.00190 2.68737 D28 2.07767 -0.00003 0.00000 -0.00485 -0.00487 2.07280 D29 -2.46522 -0.00017 0.00000 0.00107 0.00108 -2.46414 D30 1.67460 0.00003 0.00000 -0.00263 -0.00264 1.67196 D31 3.12490 0.00066 0.00000 -0.00660 -0.00659 3.11831 D32 -0.49653 -0.00113 0.00000 -0.02941 -0.02939 -0.52592 D33 0.83912 -0.00046 0.00000 -0.02085 -0.02084 0.81828 D34 1.23890 0.00005 0.00000 -0.01769 -0.01770 1.22120 D35 1.66754 0.00029 0.00000 -0.01277 -0.01274 1.65481 D36 0.26338 0.00095 0.00000 0.01003 0.01005 0.27343 D37 2.92513 -0.00084 0.00000 -0.01277 -0.01276 2.91237 D38 -2.02241 -0.00017 0.00000 -0.00421 -0.00420 -2.02661 D39 -1.62262 0.00034 0.00000 -0.00106 -0.00106 -1.62368 D40 -1.19398 0.00058 0.00000 0.00386 0.00390 -1.19008 D41 2.28018 0.00092 0.00000 0.01583 0.01587 2.29605 D42 -1.34125 -0.00087 0.00000 -0.00698 -0.00693 -1.34819 D43 -0.00561 -0.00021 0.00000 0.00158 0.00162 -0.00398 D44 0.39418 0.00031 0.00000 0.00474 0.00476 0.39894 D45 0.82282 0.00054 0.00000 0.00966 0.00972 0.83254 D46 -1.45281 0.00025 0.00000 0.00510 0.00516 -1.44765 D47 -2.46400 -0.00017 0.00000 0.00085 0.00086 -2.46314 D48 2.15390 0.00023 0.00000 0.00083 0.00082 2.15471 D49 -1.99285 0.00020 0.00000 0.00266 0.00267 -1.99018 D50 0.02952 0.00003 0.00000 0.01083 0.01090 0.04041 D51 2.68769 0.00044 0.00000 0.00093 0.00098 2.68867 D52 1.67650 0.00002 0.00000 -0.00332 -0.00333 1.67318 D53 0.01122 0.00042 0.00000 -0.00333 -0.00337 0.00785 D54 2.14766 0.00039 0.00000 -0.00150 -0.00152 2.14614 D55 -2.11317 0.00022 0.00000 0.00666 0.00671 -2.10646 D56 3.09002 0.00039 0.00000 -0.00104 -0.00100 3.08902 D57 2.07883 -0.00003 0.00000 -0.00529 -0.00531 2.07353 D58 0.41355 0.00037 0.00000 -0.00531 -0.00535 0.40820 D59 2.54999 0.00034 0.00000 -0.00348 -0.00350 2.54649 D60 -1.71083 0.00017 0.00000 0.00469 0.00473 -1.70611 D61 -2.68384 0.00041 0.00000 -0.00544 -0.00552 -2.68936 D62 -1.65942 0.00007 0.00000 -0.00375 -0.00381 -1.66323 D63 0.00961 0.00044 0.00000 -0.00287 -0.00289 0.00672 D64 -2.13922 0.00060 0.00000 -0.00333 -0.00336 -2.14258 D65 2.12811 -0.00007 0.00000 -0.00761 -0.00770 2.12041 D66 1.44341 0.00004 0.00000 -0.00235 -0.00241 1.44101 D67 2.46783 -0.00030 0.00000 -0.00066 -0.00069 2.46714 D68 -2.14632 0.00007 0.00000 0.00022 0.00022 -2.14610 D69 1.98804 0.00023 0.00000 -0.00025 -0.00025 1.98779 D70 -0.02783 -0.00044 0.00000 -0.00452 -0.00458 -0.03241 D71 -3.10512 0.00049 0.00000 0.00045 0.00049 -3.10463 D72 -2.08070 0.00014 0.00000 0.00214 0.00220 -2.07849 D73 -0.41167 0.00051 0.00000 0.00302 0.00312 -0.40855 D74 -2.56049 0.00067 0.00000 0.00256 0.00265 -2.55785 D75 1.70683 0.00000 0.00000 -0.00172 -0.00169 1.70514 D76 -0.41067 0.00050 0.00000 0.00270 0.00279 -0.40788 D77 0.01134 0.00043 0.00000 -0.00343 -0.00345 0.00789 D78 -2.14522 0.00006 0.00000 -0.00010 -0.00009 -2.14531 D79 -2.55975 0.00067 0.00000 0.00252 0.00261 -2.55714 D80 -2.13774 0.00059 0.00000 -0.00361 -0.00363 -2.14137 D81 1.98889 0.00023 0.00000 -0.00027 -0.00027 1.98861 D82 1.70800 0.00000 0.00000 -0.00194 -0.00191 1.70609 D83 2.13001 -0.00008 0.00000 -0.00807 -0.00815 2.12185 D84 -0.02656 -0.00044 0.00000 -0.00473 -0.00479 -0.03135 D85 -3.10432 0.00048 0.00000 0.00027 0.00031 -3.10402 D86 -2.68231 0.00040 0.00000 -0.00586 -0.00594 -2.68825 D87 1.44431 0.00004 0.00000 -0.00252 -0.00258 1.44173 D88 -2.08010 0.00014 0.00000 0.00211 0.00217 -2.07793 D89 -1.65809 0.00006 0.00000 -0.00402 -0.00408 -1.66216 D90 2.46854 -0.00030 0.00000 -0.00068 -0.00072 2.46782 D91 -0.00565 -0.00022 0.00000 0.00163 0.00166 -0.00398 D92 2.03033 0.00009 0.00000 -0.00018 -0.00012 2.03021 D93 -0.83225 0.00042 0.00000 0.01712 0.01716 -0.81509 D94 -0.40392 -0.00018 0.00000 -0.00610 -0.00618 -0.41010 D95 1.63205 0.00013 0.00000 -0.00791 -0.00796 1.62409 D96 -1.23053 0.00047 0.00000 0.00939 0.00932 -1.22120 D97 -0.82107 -0.00027 0.00000 -0.01297 -0.01309 -0.83416 D98 1.21491 0.00004 0.00000 -0.01478 -0.01487 1.20004 D99 -1.64767 0.00037 0.00000 0.00252 0.00241 -1.64526 D100 -2.28294 -0.00039 0.00000 -0.02644 -0.02637 -2.30931 D101 -0.24696 -0.00008 0.00000 -0.02825 -0.02815 -0.27511 D102 -3.10954 0.00026 0.00000 -0.01096 -0.01087 -3.12041 D103 1.32590 -0.00020 0.00000 0.01976 0.01967 1.34557 D104 -2.92131 0.00010 0.00000 0.01795 0.01789 -2.90342 D105 0.49929 0.00044 0.00000 0.03525 0.03517 0.53446 D106 -0.00475 -0.00021 0.00000 0.00132 0.00136 -0.00339 D107 0.39486 0.00030 0.00000 0.00455 0.00458 0.39943 D108 0.82365 0.00054 0.00000 0.00948 0.00954 0.83319 D109 2.28028 0.00092 0.00000 0.01587 0.01591 2.29619 D110 -1.34061 -0.00088 0.00000 -0.00735 -0.00731 -1.34791 D111 0.84090 -0.00048 0.00000 -0.02146 -0.02145 0.81945 D112 1.24051 0.00004 0.00000 -0.01823 -0.01823 1.22228 D113 1.66930 0.00028 0.00000 -0.01330 -0.01327 1.65604 D114 3.12593 0.00066 0.00000 -0.00690 -0.00689 3.11904 D115 -0.49496 -0.00115 0.00000 -0.03013 -0.03011 -0.52507 D116 -2.02177 -0.00017 0.00000 -0.00400 -0.00399 -2.02575 D117 -1.62216 0.00035 0.00000 -0.00077 -0.00077 -1.62293 D118 -1.19336 0.00058 0.00000 0.00416 0.00420 -1.18917 D119 0.26326 0.00096 0.00000 0.01056 0.01057 0.27383 D120 2.92556 -0.00084 0.00000 -0.01267 -0.01265 2.91291 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.064304 0.001800 NO RMS Displacement 0.009377 0.001200 NO Predicted change in Energy=-1.473845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039437 1.208218 -0.254831 2 6 0 -1.420211 -0.001205 0.302634 3 1 0 -1.791006 0.000136 1.312590 4 1 0 -1.349352 2.126682 0.210762 5 1 0 -0.878359 1.274945 -1.314189 6 6 0 -1.024168 -1.206465 -0.245425 7 1 0 -1.318556 -2.127279 0.223153 8 1 0 -0.853839 -1.275282 -1.302318 9 6 0 1.039314 1.208263 0.254794 10 6 0 1.419977 -0.000878 -0.303311 11 1 0 1.789991 0.000401 -1.313551 12 1 0 1.349029 2.127193 -0.209997 13 1 0 0.878498 1.274009 1.314264 14 6 0 1.024618 -1.206015 0.245528 15 1 0 1.318992 -2.127081 -0.222536 16 1 0 0.854738 -1.274093 1.302552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385084 0.000000 3 H 2.116867 1.075872 0.000000 4 H 1.075361 2.131048 2.435422 0.000000 5 H 1.073609 2.129853 3.059089 1.809079 0.000000 6 C 2.414750 1.381981 2.114554 3.379900 2.705718 7 H 3.381112 2.129987 2.436386 4.254091 3.759298 8 H 2.701750 2.126011 3.056586 3.756103 2.550373 9 C 2.140309 2.741234 3.254107 2.559523 2.478634 10 C 2.740982 2.904106 3.594655 3.529868 2.816371 11 H 3.253517 3.594085 4.440738 4.086573 2.957119 12 H 2.559550 3.530093 4.086865 2.730989 2.628084 13 H 2.478884 2.816670 2.957873 2.628324 3.161537 14 C 3.215463 2.726172 3.243634 4.091921 3.494166 15 H 4.085028 3.506905 4.068630 5.040071 4.194501 16 H 3.489299 2.792037 2.936618 4.197058 4.043334 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.072740 1.808016 0.000000 9 C 3.215446 4.084898 3.489502 0.000000 10 C 2.725919 3.506894 2.791480 1.385066 0.000000 11 H 3.242979 4.068359 2.935529 2.117110 1.075870 12 H 4.092261 5.040254 4.197932 1.075354 2.131297 13 H 3.493640 4.193606 4.043066 1.073620 2.129574 14 C 2.106789 2.517875 2.435000 2.414340 1.381987 15 H 2.517630 2.674939 2.571514 3.380915 2.130132 16 H 2.435384 2.572204 3.115218 2.700733 2.125880 11 12 13 14 15 11 H 0.000000 12 H 2.436293 0.000000 13 H 3.059135 1.809059 0.000000 14 C 2.114702 3.379796 2.704452 0.000000 15 H 2.436870 4.254399 3.758085 1.074292 0.000000 16 H 3.056637 3.755113 2.548239 1.072750 1.808042 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 1.037915 1.208093 0.260416 2 6 0 1.421858 -0.001300 -0.294936 3 1 0 1.798164 0.000061 -1.302852 4 1 0 1.350270 2.126581 -0.203495 5 1 0 0.871047 1.274823 1.318877 6 6 0 1.022958 -1.206592 0.250976 7 1 0 1.319999 -2.127384 -0.215969 8 1 0 0.846866 -1.275407 1.306924 9 6 0 -1.038021 1.207904 -0.260555 10 6 0 -1.421597 -0.001267 0.295487 11 1 0 -1.797123 -0.000008 1.303692 12 1 0 -1.350369 2.126810 0.202520 13 1 0 -0.871429 1.273646 -1.319132 14 6 0 -1.023117 -1.206372 -0.251160 15 1 0 -1.319944 -2.127461 0.215308 16 1 0 -0.847459 -1.274453 -1.307239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730558 3.8301334 2.3960061 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 229.5917786731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.617758932 A.U. after 11 cycles Convg = 0.4654D-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 0.004894839 -0.002389204 0.003520703 2 6 -0.002134216 0.005122742 -0.000392754 3 1 0.000043922 0.000086213 0.000061202 4 1 0.000841464 -0.000096287 -0.000101206 5 1 0.000599818 -0.000000946 0.000416431 6 6 0.009923491 -0.002073841 0.000362183 7 1 -0.000538574 -0.000367907 -0.000131213 8 1 -0.001531760 -0.000274102 -0.000695555 9 6 -0.004902036 -0.002383631 -0.003522115 10 6 0.002167134 0.005100278 0.000472434 11 1 -0.000031500 0.000097674 -0.000046043 12 1 -0.000856465 -0.000110146 0.000067992 13 1 -0.000601784 0.000021097 -0.000419820 14 6 -0.009940624 -0.002081083 -0.000397487 15 1 0.000540926 -0.000365911 0.000119105 16 1 0.001525365 -0.000284946 0.000686142 ------------------------------------------------------------------- Cartesian Forces: Max 0.009940624 RMS 0.002744387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002515743 RMS 0.000482850 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02558 0.00627 0.01434 0.02516 0.02529 Eigenvalues --- 0.03125 0.03384 0.03440 0.03585 0.04154 Eigenvalues --- 0.04332 0.04672 0.04784 0.05686 0.05735 Eigenvalues --- 0.05875 0.06040 0.06271 0.06418 0.06842 Eigenvalues --- 0.07053 0.07270 0.07803 0.07941 0.08141 Eigenvalues --- 0.08701 0.08887 0.12879 0.26657 0.26775 Eigenvalues --- 0.27958 0.28242 0.28609 0.28642 0.28685 Eigenvalues --- 0.29625 0.32975 0.33365 0.35346 0.36483 Eigenvalues --- 0.36487 0.36633 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R18 R6 1 0.31670 -0.31536 0.23476 0.23469 -0.22220 R12 R19 R21 R13 R7 1 -0.21893 0.15098 0.15094 -0.14103 -0.14076 RFO step: Lambda0=1.251202885D-04 Lambda=-2.43816026D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.00935855 RMS(Int)= 0.00012010 Iteration 2 RMS(Cart)= 0.00008594 RMS(Int)= 0.00007949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61743 -0.00151 0.00000 0.00371 0.00362 2.62105 R2 2.03214 -0.00008 0.00000 0.00025 0.00013 2.03226 R3 2.02883 0.00025 0.00000 0.00061 0.00046 2.02929 R4 4.04460 -0.00109 0.00000 -0.11800 -0.11802 3.92658 R5 5.17970 -0.00120 0.00000 -0.07351 -0.07345 5.10625 R6 4.83685 -0.00086 0.00000 -0.09055 -0.09048 4.74637 R7 4.68441 -0.00116 0.00000 -0.08432 -0.08426 4.60015 R8 2.03310 0.00004 0.00000 -0.00003 -0.00003 2.03307 R9 2.61157 0.00252 0.00000 0.00468 0.00457 2.61614 R10 5.18018 -0.00120 0.00000 -0.07354 -0.07348 5.10670 R11 5.15172 -0.00012 0.00000 -0.05799 -0.05791 5.09381 R12 4.83680 -0.00086 0.00000 -0.08924 -0.08918 4.74762 R13 4.68394 -0.00116 0.00000 -0.08410 -0.08403 4.59991 R14 2.03014 0.00089 0.00000 0.00154 0.00149 2.03163 R15 2.02718 0.00021 0.00000 0.00120 0.00117 2.02835 R16 5.15124 -0.00012 0.00000 -0.05723 -0.05714 5.09410 R17 3.98125 -0.00198 0.00000 -0.08613 -0.08615 3.89511 R18 4.75763 -0.00092 0.00000 -0.06213 -0.06213 4.69550 R19 4.60221 -0.00028 0.00000 -0.05032 -0.05033 4.55188 R20 4.75809 -0.00092 0.00000 -0.06204 -0.06203 4.69606 R21 4.60148 -0.00027 0.00000 -0.05009 -0.05010 4.55139 R22 2.61740 -0.00151 0.00000 0.00373 0.00363 2.62103 R23 2.03213 -0.00008 0.00000 0.00023 0.00010 2.03222 R24 2.02885 0.00025 0.00000 0.00058 0.00043 2.02928 R25 2.03310 0.00003 0.00000 -0.00004 -0.00004 2.03306 R26 2.61158 0.00251 0.00000 0.00469 0.00458 2.61616 R27 2.03012 0.00090 0.00000 0.00154 0.00148 2.03160 R28 2.02720 0.00020 0.00000 0.00119 0.00116 2.02836 A1 2.08552 -0.00027 0.00000 -0.00598 -0.00627 2.07925 A2 2.08593 0.00019 0.00000 -0.00624 -0.00645 2.07948 A3 1.43903 0.00059 0.00000 0.00795 0.00795 1.44698 A4 2.16879 0.00041 0.00000 0.02089 0.02103 2.18983 A5 1.55191 0.00020 0.00000 0.00800 0.00798 1.55989 A6 2.00135 -0.00005 0.00000 -0.00582 -0.00609 1.99526 A7 2.26921 -0.00012 0.00000 0.01850 0.01858 2.28780 A8 1.52548 0.00005 0.00000 0.00479 0.00475 1.53023 A9 1.49698 -0.00001 0.00000 0.00635 0.00630 1.50328 A10 1.44581 -0.00011 0.00000 0.00749 0.00750 1.45331 A11 1.42525 -0.00020 0.00000 0.00854 0.00849 1.43373 A12 2.10232 0.00000 0.00000 0.02084 0.02095 2.12328 A13 0.82493 -0.00020 0.00000 0.01334 0.01345 0.83838 A14 0.83480 0.00000 0.00000 0.01330 0.01341 0.84821 A15 0.73384 0.00018 0.00000 0.01295 0.01307 0.74691 A16 2.06176 0.00012 0.00000 -0.00038 -0.00040 2.06136 A17 2.12131 -0.00022 0.00000 -0.00660 -0.00679 2.11452 A18 1.70210 0.00016 0.00000 -0.00817 -0.00816 1.69394 A19 2.06250 0.00001 0.00000 0.00142 0.00142 2.06392 A20 1.90187 0.00019 0.00000 0.00289 0.00291 1.90478 A21 1.90635 -0.00003 0.00000 0.00382 0.00383 1.91018 A22 1.69184 -0.00037 0.00000 -0.00169 -0.00170 1.69014 A23 0.91472 0.00025 0.00000 0.01235 0.01241 0.92713 A24 2.08980 -0.00004 0.00000 -0.00495 -0.00507 2.08473 A25 2.08537 -0.00023 0.00000 -0.00417 -0.00434 2.08104 A26 1.45017 -0.00039 0.00000 0.00195 0.00194 1.45211 A27 2.19201 0.00026 0.00000 0.01257 0.01265 2.20466 A28 1.56404 -0.00001 0.00000 0.00498 0.00503 1.56906 A29 2.00231 -0.00020 0.00000 -0.00585 -0.00610 1.99622 A30 2.25757 0.00079 0.00000 0.01567 0.01571 2.27328 A31 1.50840 0.00008 0.00000 0.00587 0.00584 1.51424 A32 1.48105 0.00016 0.00000 0.00476 0.00473 1.48578 A33 1.43547 0.00052 0.00000 0.01199 0.01200 1.44747 A34 1.40780 0.00058 0.00000 0.01040 0.01036 1.41816 A35 2.09665 0.00085 0.00000 0.02002 0.02004 2.11669 A36 0.83311 0.00073 0.00000 0.01053 0.01059 0.84370 A37 0.84200 0.00052 0.00000 0.01018 0.01022 0.85221 A38 0.74665 0.00027 0.00000 0.00857 0.00860 0.75524 A39 0.82478 -0.00019 0.00000 0.01326 0.01336 0.83814 A40 0.83489 0.00000 0.00000 0.01323 0.01334 0.84823 A41 1.43886 0.00060 0.00000 0.00796 0.00796 1.44682 A42 2.26919 -0.00013 0.00000 0.01771 0.01780 2.28699 A43 1.44587 -0.00011 0.00000 0.00749 0.00750 1.45338 A44 0.73388 0.00018 0.00000 0.01277 0.01289 0.74677 A45 2.16857 0.00041 0.00000 0.02072 0.02086 2.18943 A46 1.52550 0.00005 0.00000 0.00417 0.00413 1.52963 A47 1.42550 -0.00020 0.00000 0.00854 0.00849 1.43399 A48 1.55185 0.00020 0.00000 0.00792 0.00791 1.55976 A49 1.49697 -0.00002 0.00000 0.00561 0.00557 1.50254 A50 2.10264 0.00000 0.00000 0.02070 0.02082 2.12346 A51 2.08596 -0.00028 0.00000 -0.00602 -0.00629 2.07967 A52 2.08548 0.00019 0.00000 -0.00598 -0.00619 2.07929 A53 2.00131 -0.00005 0.00000 -0.00560 -0.00586 1.99545 A54 0.91498 0.00025 0.00000 0.01224 0.01230 0.92727 A55 1.90146 0.00019 0.00000 0.00281 0.00282 1.90428 A56 1.69205 -0.00037 0.00000 -0.00199 -0.00200 1.69005 A57 1.70229 0.00016 0.00000 -0.00820 -0.00819 1.69410 A58 1.90587 -0.00003 0.00000 0.00370 0.00370 1.90957 A59 2.06218 0.00011 0.00000 -0.00055 -0.00058 2.06161 A60 2.12072 -0.00022 0.00000 -0.00645 -0.00665 2.11407 A61 2.06274 0.00001 0.00000 0.00129 0.00128 2.06402 A62 0.83296 0.00073 0.00000 0.01062 0.01069 0.84365 A63 0.84204 0.00052 0.00000 0.01025 0.01029 0.85234 A64 1.44999 -0.00039 0.00000 0.00222 0.00222 1.45221 A65 2.25722 0.00079 0.00000 0.01574 0.01578 2.27299 A66 1.43578 0.00052 0.00000 0.01185 0.01186 1.44763 A67 0.74665 0.00027 0.00000 0.00856 0.00858 0.75522 A68 2.19170 0.00026 0.00000 0.01293 0.01301 2.20471 A69 1.50818 0.00008 0.00000 0.00582 0.00579 1.51398 A70 1.40825 0.00058 0.00000 0.01027 0.01023 1.41848 A71 1.56385 -0.00001 0.00000 0.00532 0.00537 1.56922 A72 1.48072 0.00016 0.00000 0.00474 0.00471 1.48543 A73 2.09714 0.00084 0.00000 0.01987 0.01989 2.11704 A74 2.09005 -0.00005 0.00000 -0.00503 -0.00515 2.08490 A75 2.08514 -0.00023 0.00000 -0.00417 -0.00434 2.08079 A76 2.00236 -0.00020 0.00000 -0.00587 -0.00612 1.99624 D1 -0.27422 -0.00015 0.00000 -0.02552 -0.02547 -0.29969 D2 -3.11923 0.00021 0.00000 -0.00441 -0.00440 -3.12363 D3 -2.30870 -0.00027 0.00000 -0.02455 -0.02452 -2.33322 D4 -2.90264 0.00018 0.00000 0.01504 0.01500 -2.88763 D5 0.53554 0.00053 0.00000 0.03616 0.03607 0.57161 D6 1.34607 0.00005 0.00000 0.01601 0.01595 1.36202 D7 2.03109 0.00000 0.00000 -0.00028 -0.00024 2.03085 D8 -0.81392 0.00035 0.00000 0.02083 0.02083 -0.79309 D9 -0.00339 -0.00013 0.00000 0.00069 0.00071 -0.00268 D10 1.62472 0.00002 0.00000 -0.00662 -0.00663 1.61809 D11 -1.22029 0.00037 0.00000 0.01449 0.01444 -1.20585 D12 -0.40976 -0.00010 0.00000 -0.00565 -0.00569 -0.41544 D13 1.20100 -0.00003 0.00000 -0.01322 -0.01331 1.18769 D14 -1.64401 0.00032 0.00000 0.00790 0.00776 -1.63625 D15 -0.83348 -0.00015 0.00000 -0.01225 -0.01236 -0.84584 D16 0.40752 0.00026 0.00000 -0.00524 -0.00531 0.40221 D17 2.15377 0.00014 0.00000 0.00007 0.00003 2.15380 D18 0.00669 0.00024 0.00000 -0.00144 -0.00147 0.00522 D19 2.54536 0.00038 0.00000 0.00086 0.00086 2.54622 D20 -1.99158 0.00026 0.00000 0.00616 0.00620 -1.98538 D21 2.14453 0.00036 0.00000 0.00466 0.00470 2.14923 D22 -1.70722 0.00017 0.00000 0.00474 0.00475 -1.70247 D23 0.03902 0.00005 0.00000 0.01005 0.01009 0.04912 D24 -2.10806 0.00016 0.00000 0.00855 0.00859 -2.09946 D25 3.08820 0.00033 0.00000 0.00063 0.00069 3.08889 D26 -1.44874 0.00021 0.00000 0.00594 0.00604 -1.44270 D27 2.68737 0.00032 0.00000 0.00444 0.00454 2.69190 D28 2.07280 -0.00002 0.00000 -0.00455 -0.00457 2.06822 D29 -2.46414 -0.00014 0.00000 0.00076 0.00077 -2.46337 D30 1.67196 -0.00004 0.00000 -0.00075 -0.00073 1.67123 D31 3.11831 0.00023 0.00000 -0.00502 -0.00501 3.11330 D32 -0.52592 -0.00088 0.00000 -0.03979 -0.03973 -0.56566 D33 0.81828 -0.00044 0.00000 -0.02343 -0.02340 0.79488 D34 1.22120 -0.00006 0.00000 -0.01970 -0.01967 1.20154 D35 1.65481 0.00005 0.00000 -0.01372 -0.01365 1.64115 D36 0.27343 0.00057 0.00000 0.01640 0.01639 0.28981 D37 2.91237 -0.00054 0.00000 -0.01837 -0.01834 2.89404 D38 -2.02661 -0.00011 0.00000 -0.00202 -0.00200 -2.02861 D39 -1.62368 0.00027 0.00000 0.00172 0.00173 -1.62195 D40 -1.19008 0.00038 0.00000 0.00769 0.00774 -1.18234 D41 2.29605 0.00056 0.00000 0.01933 0.01933 2.31538 D42 -1.34819 -0.00055 0.00000 -0.01544 -0.01540 -1.36358 D43 -0.00398 -0.00012 0.00000 0.00091 0.00094 -0.00304 D44 0.39894 0.00026 0.00000 0.00465 0.00467 0.40361 D45 0.83254 0.00038 0.00000 0.01062 0.01069 0.84323 D46 -1.44765 0.00021 0.00000 0.00553 0.00562 -1.44202 D47 -2.46314 -0.00015 0.00000 0.00052 0.00054 -2.46260 D48 2.15471 0.00013 0.00000 -0.00007 -0.00010 2.15461 D49 -1.99018 0.00025 0.00000 0.00568 0.00572 -1.98446 D50 0.04041 0.00005 0.00000 0.00965 0.00969 0.05010 D51 2.68867 0.00031 0.00000 0.00370 0.00380 2.69247 D52 1.67318 -0.00005 0.00000 -0.00131 -0.00129 1.67189 D53 0.00785 0.00023 0.00000 -0.00190 -0.00193 0.00592 D54 2.14614 0.00035 0.00000 0.00385 0.00390 2.15003 D55 -2.10646 0.00015 0.00000 0.00782 0.00787 -2.09859 D56 3.08902 0.00033 0.00000 0.00010 0.00016 3.08918 D57 2.07353 -0.00003 0.00000 -0.00491 -0.00493 2.06860 D58 0.40820 0.00025 0.00000 -0.00550 -0.00557 0.40263 D59 2.54649 0.00037 0.00000 0.00025 0.00025 2.54674 D60 -1.70611 0.00016 0.00000 0.00422 0.00422 -1.70188 D61 -2.68936 0.00026 0.00000 -0.00622 -0.00632 -2.69567 D62 -1.66323 0.00001 0.00000 -0.00450 -0.00458 -1.66781 D63 0.00672 0.00024 0.00000 -0.00146 -0.00149 0.00523 D64 -2.14258 0.00034 0.00000 -0.00281 -0.00283 -2.14541 D65 2.12041 -0.00002 0.00000 -0.00894 -0.00905 2.11136 D66 1.44101 0.00006 0.00000 -0.00316 -0.00322 1.43779 D67 2.46714 -0.00019 0.00000 -0.00143 -0.00148 2.46566 D68 -2.14610 0.00004 0.00000 0.00161 0.00161 -2.14449 D69 1.98779 0.00014 0.00000 0.00026 0.00027 1.98805 D70 -0.03241 -0.00023 0.00000 -0.00587 -0.00595 -0.03836 D71 -3.10463 0.00038 0.00000 0.00056 0.00058 -3.10405 D72 -2.07849 0.00013 0.00000 0.00228 0.00232 -2.07618 D73 -0.40855 0.00036 0.00000 0.00532 0.00541 -0.40314 D74 -2.55785 0.00046 0.00000 0.00397 0.00407 -2.55378 D75 1.70514 0.00010 0.00000 -0.00215 -0.00215 1.70299 D76 -0.40788 0.00035 0.00000 0.00505 0.00514 -0.40274 D77 0.00789 0.00023 0.00000 -0.00193 -0.00196 0.00593 D78 -2.14531 0.00003 0.00000 0.00139 0.00139 -2.14392 D79 -2.55714 0.00046 0.00000 0.00387 0.00396 -2.55317 D80 -2.14137 0.00033 0.00000 -0.00312 -0.00313 -2.14450 D81 1.98861 0.00014 0.00000 0.00020 0.00022 1.98883 D82 1.70609 0.00009 0.00000 -0.00239 -0.00239 1.70370 D83 2.12185 -0.00003 0.00000 -0.00937 -0.00948 2.11237 D84 -0.03135 -0.00023 0.00000 -0.00605 -0.00613 -0.03748 D85 -3.10402 0.00037 0.00000 0.00038 0.00040 -3.10362 D86 -2.68825 0.00025 0.00000 -0.00661 -0.00670 -2.69494 D87 1.44173 0.00005 0.00000 -0.00329 -0.00335 1.43839 D88 -2.07793 0.00013 0.00000 0.00221 0.00224 -2.07569 D89 -1.66216 0.00001 0.00000 -0.00478 -0.00485 -1.66701 D90 2.46782 -0.00019 0.00000 -0.00145 -0.00150 2.46632 D91 -0.00398 -0.00012 0.00000 0.00092 0.00094 -0.00304 D92 2.03021 0.00000 0.00000 -0.00029 -0.00025 2.02996 D93 -0.81509 0.00036 0.00000 0.02145 0.02145 -0.79364 D94 -0.41010 -0.00010 0.00000 -0.00557 -0.00561 -0.41571 D95 1.62409 0.00002 0.00000 -0.00678 -0.00679 1.61730 D96 -1.22120 0.00038 0.00000 0.01496 0.01490 -1.20630 D97 -0.83416 -0.00015 0.00000 -0.01196 -0.01207 -0.84623 D98 1.20004 -0.00003 0.00000 -0.01317 -0.01326 1.18678 D99 -1.64526 0.00033 0.00000 0.00857 0.00844 -1.63682 D100 -2.30931 -0.00026 0.00000 -0.02339 -0.02335 -2.33266 D101 -0.27511 -0.00014 0.00000 -0.02459 -0.02454 -0.29965 D102 -3.12041 0.00022 0.00000 -0.00285 -0.00285 -3.12326 D103 1.34557 0.00006 0.00000 0.01617 0.01612 1.36168 D104 -2.90342 0.00018 0.00000 0.01496 0.01493 -2.88850 D105 0.53446 0.00054 0.00000 0.03670 0.03662 0.57109 D106 -0.00339 -0.00012 0.00000 0.00068 0.00071 -0.00268 D107 0.39943 0.00026 0.00000 0.00449 0.00451 0.40394 D108 0.83319 0.00037 0.00000 0.01045 0.01051 0.84370 D109 2.29619 0.00056 0.00000 0.01933 0.01933 2.31552 D110 -1.34791 -0.00056 0.00000 -0.01567 -0.01562 -1.36354 D111 0.81945 -0.00045 0.00000 -0.02394 -0.02391 0.79555 D112 1.22228 -0.00007 0.00000 -0.02014 -0.02010 1.20217 D113 1.65604 0.00004 0.00000 -0.01417 -0.01411 1.64193 D114 3.11904 0.00023 0.00000 -0.00529 -0.00528 3.11375 D115 -0.52507 -0.00089 0.00000 -0.04029 -0.04024 -0.56531 D116 -2.02575 -0.00011 0.00000 -0.00189 -0.00188 -2.02763 D117 -1.62293 0.00027 0.00000 0.00191 0.00192 -1.62100 D118 -1.18917 0.00038 0.00000 0.00787 0.00792 -1.18125 D119 0.27383 0.00057 0.00000 0.01676 0.01675 0.29057 D120 2.91291 -0.00054 0.00000 -0.01824 -0.01821 2.89470 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.058140 0.001800 NO RMS Displacement 0.009354 0.001200 NO Predicted change in Energy=-1.127412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008671 1.207633 -0.248539 2 6 0 -1.407875 -0.000229 0.304159 3 1 0 -1.780541 0.002724 1.313405 4 1 0 -1.329659 2.125303 0.211236 5 1 0 -0.859722 1.273269 -1.309985 6 6 0 -1.001868 -1.206269 -0.240994 7 1 0 -1.306156 -2.126060 0.225066 8 1 0 -0.846801 -1.276777 -1.300749 9 6 0 1.008821 1.207744 0.248674 10 6 0 1.407971 0.000103 -0.304514 11 1 0 1.779830 0.003053 -1.314049 12 1 0 1.328856 2.125804 -0.210941 13 1 0 0.860012 1.272781 1.310170 14 6 0 1.002181 -1.205849 0.241023 15 1 0 1.306414 -2.125811 -0.224707 16 1 0 0.847436 -1.275867 1.300863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387000 0.000000 3 H 2.118315 1.075856 0.000000 4 H 1.075428 2.128999 2.433806 0.000000 5 H 1.073854 2.127846 3.056856 1.805801 0.000000 6 C 2.413923 1.384401 2.117581 3.378066 2.703896 7 H 3.380282 2.129732 2.437466 4.251450 3.756477 8 H 2.702895 2.126055 3.056598 3.754117 2.550095 9 C 2.077858 2.702351 3.219669 2.512330 2.434165 10 C 2.702113 2.880880 3.575510 3.503867 2.788252 11 H 3.219016 3.574923 4.424902 4.061941 2.929283 12 H 2.511669 3.503575 4.061951 2.691827 2.593180 13 H 2.434295 2.788534 2.930115 2.594052 3.134117 14 C 3.179323 2.695529 3.217793 4.066318 3.466747 15 H 4.058576 3.487860 4.052868 5.021046 4.174173 16 H 3.466057 2.776167 2.922536 4.182701 4.028524 6 7 8 9 10 6 C 0.000000 7 H 1.075090 0.000000 8 H 1.073359 1.805659 0.000000 9 C 3.179639 4.058809 3.466539 0.000000 10 C 2.695680 3.488196 2.776131 1.386987 0.000000 11 H 3.217414 4.052815 2.921871 2.118452 1.075848 12 H 4.066434 5.021129 4.183147 1.075407 2.129229 13 H 3.466755 4.173949 4.028691 1.073847 2.127715 14 C 2.061202 2.485048 2.408491 2.413615 1.384412 15 H 2.484751 2.651004 2.552462 3.380125 2.129835 16 H 2.408753 2.553062 3.104646 2.702124 2.125920 11 12 13 14 15 11 H 0.000000 12 H 2.434399 0.000000 13 H 3.056926 1.805890 0.000000 14 C 2.117648 3.378002 2.703127 0.000000 15 H 2.437796 4.251696 3.755736 1.075078 0.000000 16 H 3.056593 3.753489 2.548696 1.073364 1.805666 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 1.004704 1.208115 0.260409 2 6 0 1.411426 0.000611 -0.287571 3 1 0 1.795952 0.003912 -1.292357 4 1 0 1.330300 2.126073 -0.195536 5 1 0 0.843206 1.273592 1.320028 6 6 0 1.000059 -1.205792 0.252739 7 1 0 1.310604 -2.125308 -0.209722 8 1 0 0.832579 -1.276463 1.310593 9 6 0 -1.006790 1.206513 -0.260535 10 6 0 -1.411393 -0.001486 0.287890 11 1 0 -1.795122 0.001116 1.292974 12 1 0 -1.333003 2.124284 0.195295 13 1 0 -0.845542 1.271708 -1.320203 14 6 0 -0.998173 -1.207074 -0.252852 15 1 0 -1.307083 -2.127310 0.209244 16 1 0 -0.830894 -1.276929 -1.310797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5809662 3.9464476 2.4402734 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 230.8516960498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.618864980 A.U. after 11 cycles Convg = 0.5189D-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 0.002915245 -0.001530466 0.001861552 2 6 -0.002966174 0.002594927 -0.000256550 3 1 0.000047270 -0.000088563 0.000047364 4 1 0.000924147 0.000270028 0.000070376 5 1 0.000218528 0.000183458 0.000177882 6 6 0.005155622 -0.001021518 0.000145297 7 1 -0.000296630 -0.000167915 -0.000114885 8 1 -0.001148353 -0.000229538 -0.000405945 9 6 -0.002996897 -0.001516456 -0.001895955 10 6 0.002935894 0.002579778 0.000286571 11 1 -0.000026881 -0.000078442 -0.000039278 12 1 -0.000875594 0.000260854 -0.000064000 13 1 -0.000206392 0.000205309 -0.000174850 14 6 -0.005124646 -0.001046934 -0.000148073 15 1 0.000303767 -0.000169677 0.000107859 16 1 0.001141094 -0.000244845 0.000402635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005155622 RMS 0.001584455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001394008 RMS 0.000262800 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02558 0.00695 0.01422 0.02501 0.02551 Eigenvalues --- 0.03103 0.03384 0.03434 0.03586 0.04104 Eigenvalues --- 0.04283 0.04649 0.04720 0.05728 0.05779 Eigenvalues --- 0.05933 0.06074 0.06334 0.06456 0.06910 Eigenvalues --- 0.07095 0.07238 0.07786 0.07932 0.08129 Eigenvalues --- 0.08780 0.08856 0.13098 0.26384 0.26525 Eigenvalues --- 0.27769 0.27995 0.28427 0.28442 0.28470 Eigenvalues --- 0.29394 0.32844 0.33195 0.35261 0.36434 Eigenvalues --- 0.36486 0.36498 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R18 R6 1 0.31755 -0.31595 0.23531 0.23527 -0.22293 R12 R19 R21 R13 R7 1 -0.21973 0.15248 0.15246 -0.14134 -0.14108 RFO step: Lambda0=1.660612851D-05 Lambda=-7.62231318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00836247 RMS(Int)= 0.00012100 Iteration 2 RMS(Cart)= 0.00008079 RMS(Int)= 0.00007979 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62105 -0.00050 0.00000 0.00370 0.00367 2.62472 R2 2.03226 0.00017 0.00000 0.00052 0.00038 2.03264 R3 2.02929 0.00014 0.00000 0.00060 0.00047 2.02976 R4 3.92658 -0.00062 0.00000 -0.10276 -0.10277 3.82381 R5 5.10625 -0.00031 0.00000 -0.05799 -0.05794 5.04832 R6 4.74637 -0.00058 0.00000 -0.08311 -0.08305 4.66332 R7 4.60015 -0.00060 0.00000 -0.07537 -0.07533 4.52482 R8 2.03307 0.00003 0.00000 0.00001 0.00001 2.03309 R9 2.61614 0.00139 0.00000 0.00710 0.00704 2.62318 R10 5.10670 -0.00032 0.00000 -0.05809 -0.05803 5.04867 R11 5.09381 0.00028 0.00000 -0.04745 -0.04739 5.04642 R12 4.74762 -0.00060 0.00000 -0.08231 -0.08224 4.66537 R13 4.59991 -0.00061 0.00000 -0.07528 -0.07523 4.52468 R14 2.03163 0.00041 0.00000 0.00116 0.00112 2.03275 R15 2.02835 0.00008 0.00000 0.00123 0.00125 2.02960 R16 5.09410 0.00027 0.00000 -0.04703 -0.04697 5.04712 R17 3.89511 -0.00088 0.00000 -0.08252 -0.08257 3.81254 R18 4.69550 -0.00039 0.00000 -0.05923 -0.05923 4.63627 R19 4.55188 0.00002 0.00000 -0.04370 -0.04374 4.50814 R20 4.69606 -0.00040 0.00000 -0.05929 -0.05930 4.63676 R21 4.55139 0.00002 0.00000 -0.04344 -0.04348 4.50791 R22 2.62103 -0.00050 0.00000 0.00374 0.00371 2.62473 R23 2.03222 0.00017 0.00000 0.00052 0.00037 2.03259 R24 2.02928 0.00014 0.00000 0.00058 0.00046 2.02973 R25 2.03306 0.00003 0.00000 0.00002 0.00002 2.03308 R26 2.61616 0.00139 0.00000 0.00712 0.00707 2.62323 R27 2.03160 0.00041 0.00000 0.00117 0.00113 2.03273 R28 2.02836 0.00008 0.00000 0.00122 0.00124 2.02960 A1 2.07925 -0.00013 0.00000 -0.00375 -0.00397 2.07528 A2 2.07948 0.00014 0.00000 -0.00568 -0.00587 2.07361 A3 1.44698 0.00042 0.00000 0.00942 0.00946 1.45644 A4 2.18983 0.00038 0.00000 0.02199 0.02216 2.21199 A5 1.55989 0.00018 0.00000 0.00991 0.00993 1.56982 A6 1.99526 -0.00008 0.00000 -0.00687 -0.00701 1.98825 A7 2.28780 -0.00019 0.00000 0.01241 0.01242 2.30022 A8 1.53023 -0.00017 0.00000 -0.00014 -0.00020 1.53003 A9 1.50328 -0.00014 0.00000 0.00255 0.00250 1.50578 A10 1.45331 -0.00005 0.00000 0.00636 0.00640 1.45971 A11 1.43373 -0.00013 0.00000 0.00576 0.00570 1.43943 A12 2.12328 0.00002 0.00000 0.01723 0.01732 2.14060 A13 0.83838 -0.00003 0.00000 0.01219 0.01227 0.85065 A14 0.84821 0.00004 0.00000 0.01148 0.01156 0.85977 A15 0.74691 0.00014 0.00000 0.01188 0.01199 0.75890 A16 2.06136 0.00014 0.00000 0.00083 0.00080 2.06216 A17 2.11452 -0.00027 0.00000 -0.00773 -0.00800 2.10652 A18 1.69394 -0.00006 0.00000 -0.00902 -0.00904 1.68490 A19 2.06392 0.00004 0.00000 -0.00015 -0.00015 2.06377 A20 1.90478 0.00014 0.00000 0.00360 0.00363 1.90841 A21 1.91018 0.00000 0.00000 0.00275 0.00274 1.91292 A22 1.69014 -0.00028 0.00000 -0.00535 -0.00538 1.68476 A23 0.92713 0.00010 0.00000 0.01032 0.01032 0.93745 A24 2.08473 -0.00011 0.00000 -0.00599 -0.00616 2.07857 A25 2.08104 -0.00007 0.00000 -0.00522 -0.00547 2.07556 A26 1.45211 -0.00008 0.00000 0.00498 0.00500 1.45711 A27 2.20466 0.00019 0.00000 0.01519 0.01527 2.21993 A28 1.56906 0.00006 0.00000 0.00817 0.00823 1.57729 A29 1.99622 -0.00013 0.00000 -0.00718 -0.00748 1.98874 A30 2.27328 0.00037 0.00000 0.01465 0.01467 2.28795 A31 1.51424 0.00004 0.00000 0.00579 0.00578 1.52002 A32 1.48578 0.00007 0.00000 0.00474 0.00472 1.49050 A33 1.44747 0.00029 0.00000 0.01428 0.01432 1.46179 A34 1.41816 0.00033 0.00000 0.01213 0.01210 1.43025 A35 2.11669 0.00044 0.00000 0.02116 0.02117 2.13785 A36 0.84370 0.00033 0.00000 0.00961 0.00965 0.85335 A37 0.85221 0.00025 0.00000 0.00899 0.00900 0.86121 A38 0.75524 0.00010 0.00000 0.00759 0.00759 0.76283 A39 0.83814 -0.00003 0.00000 0.01218 0.01225 0.85039 A40 0.84823 0.00004 0.00000 0.01140 0.01148 0.85971 A41 1.44682 0.00042 0.00000 0.00945 0.00949 1.45631 A42 2.28699 -0.00017 0.00000 0.01191 0.01192 2.29891 A43 1.45338 -0.00005 0.00000 0.00646 0.00649 1.45987 A44 0.74677 0.00014 0.00000 0.01175 0.01186 0.75863 A45 2.18943 0.00039 0.00000 0.02190 0.02207 2.21150 A46 1.52963 -0.00016 0.00000 -0.00053 -0.00058 1.52905 A47 1.43399 -0.00013 0.00000 0.00581 0.00574 1.43974 A48 1.55976 0.00018 0.00000 0.00983 0.00985 1.56960 A49 1.50254 -0.00013 0.00000 0.00207 0.00202 1.50456 A50 2.12346 0.00002 0.00000 0.01718 0.01726 2.14072 A51 2.07967 -0.00014 0.00000 -0.00393 -0.00413 2.07554 A52 2.07929 0.00014 0.00000 -0.00538 -0.00557 2.07372 A53 1.99545 -0.00008 0.00000 -0.00669 -0.00683 1.98862 A54 0.92727 0.00010 0.00000 0.01018 0.01018 0.93746 A55 1.90428 0.00014 0.00000 0.00355 0.00357 1.90785 A56 1.69005 -0.00028 0.00000 -0.00553 -0.00556 1.68449 A57 1.69410 -0.00006 0.00000 -0.00907 -0.00909 1.68501 A58 1.90957 0.00000 0.00000 0.00271 0.00271 1.91228 A59 2.06161 0.00013 0.00000 0.00056 0.00053 2.06214 A60 2.11407 -0.00026 0.00000 -0.00745 -0.00773 2.10634 A61 2.06402 0.00003 0.00000 -0.00030 -0.00031 2.06371 A62 0.84365 0.00033 0.00000 0.00968 0.00972 0.85337 A63 0.85234 0.00025 0.00000 0.00900 0.00901 0.86135 A64 1.45221 -0.00008 0.00000 0.00513 0.00514 1.45735 A65 2.27299 0.00037 0.00000 0.01475 0.01477 2.28777 A66 1.44763 0.00029 0.00000 0.01416 0.01420 1.46184 A67 0.75522 0.00010 0.00000 0.00758 0.00758 0.76280 A68 2.20471 0.00018 0.00000 0.01540 0.01549 2.22020 A69 1.51398 0.00005 0.00000 0.00582 0.00581 1.51978 A70 1.41848 0.00032 0.00000 0.01198 0.01194 1.43042 A71 1.56922 0.00005 0.00000 0.00834 0.00840 1.57762 A72 1.48543 0.00008 0.00000 0.00480 0.00479 1.49021 A73 2.11704 0.00043 0.00000 0.02098 0.02099 2.13803 A74 2.08490 -0.00011 0.00000 -0.00610 -0.00627 2.07863 A75 2.08079 -0.00006 0.00000 -0.00516 -0.00541 2.07538 A76 1.99624 -0.00013 0.00000 -0.00719 -0.00750 1.98874 D1 -0.29969 -0.00003 0.00000 -0.02148 -0.02148 -0.32117 D2 -3.12363 0.00029 0.00000 0.00356 0.00350 -3.12013 D3 -2.33322 -0.00005 0.00000 -0.01918 -0.01916 -2.35239 D4 -2.88763 0.00012 0.00000 0.01263 0.01260 -2.87503 D5 0.57161 0.00045 0.00000 0.03767 0.03758 0.60919 D6 1.36202 0.00010 0.00000 0.01493 0.01492 1.37693 D7 2.03085 -0.00003 0.00000 -0.00181 -0.00181 2.02904 D8 -0.79309 0.00029 0.00000 0.02323 0.02317 -0.76992 D9 -0.00268 -0.00005 0.00000 0.00049 0.00051 -0.00218 D10 1.61809 -0.00009 0.00000 -0.00658 -0.00659 1.61150 D11 -1.20585 0.00024 0.00000 0.01846 0.01839 -1.18746 D12 -0.41544 -0.00011 0.00000 -0.00428 -0.00428 -0.41972 D13 1.18769 -0.00008 0.00000 -0.01279 -0.01289 1.17480 D14 -1.63625 0.00024 0.00000 0.01225 0.01209 -1.62416 D15 -0.84584 -0.00010 0.00000 -0.01049 -0.01058 -0.85642 D16 0.40221 0.00012 0.00000 -0.00591 -0.00598 0.39623 D17 2.15380 0.00004 0.00000 -0.00276 -0.00280 2.15100 D18 0.00522 0.00009 0.00000 -0.00101 -0.00103 0.00419 D19 2.54622 0.00026 0.00000 0.00304 0.00306 2.54928 D20 -1.98538 0.00019 0.00000 0.00619 0.00623 -1.97914 D21 2.14923 0.00023 0.00000 0.00794 0.00800 2.15723 D22 -1.70247 0.00005 0.00000 0.00329 0.00329 -1.69918 D23 0.04912 -0.00002 0.00000 0.00644 0.00647 0.05558 D24 -2.09946 0.00002 0.00000 0.00819 0.00824 -2.09123 D25 3.08889 0.00017 0.00000 0.00179 0.00187 3.09077 D26 -1.44270 0.00010 0.00000 0.00494 0.00505 -1.43766 D27 2.69190 0.00015 0.00000 0.00669 0.00682 2.69872 D28 2.06822 -0.00002 0.00000 -0.00339 -0.00340 2.06482 D29 -2.46337 -0.00009 0.00000 -0.00024 -0.00022 -2.46360 D30 1.67123 -0.00004 0.00000 0.00151 0.00155 1.67278 D31 3.11330 0.00001 0.00000 -0.00614 -0.00611 3.10719 D32 -0.56566 -0.00065 0.00000 -0.04584 -0.04574 -0.61140 D33 0.79488 -0.00035 0.00000 -0.02488 -0.02480 0.77008 D34 1.20154 -0.00011 0.00000 -0.02207 -0.02200 1.17953 D35 1.64115 -0.00011 0.00000 -0.01656 -0.01647 1.62469 D36 0.28981 0.00032 0.00000 0.01877 0.01873 0.30854 D37 2.89404 -0.00035 0.00000 -0.02094 -0.02091 2.87313 D38 -2.02861 -0.00004 0.00000 0.00002 0.00003 -2.02858 D39 -1.62195 0.00020 0.00000 0.00284 0.00283 -1.61912 D40 -1.18234 0.00020 0.00000 0.00835 0.00837 -1.17397 D41 2.31538 0.00031 0.00000 0.01953 0.01950 2.33488 D42 -1.36358 -0.00035 0.00000 -0.02017 -0.02013 -1.38372 D43 -0.00304 -0.00004 0.00000 0.00078 0.00081 -0.00224 D44 0.40361 0.00019 0.00000 0.00360 0.00361 0.40722 D45 0.84323 0.00019 0.00000 0.00911 0.00914 0.85237 D46 -1.44202 0.00010 0.00000 0.00438 0.00449 -1.43754 D47 -2.46260 -0.00010 0.00000 -0.00067 -0.00065 -2.46325 D48 2.15461 0.00004 0.00000 -0.00306 -0.00310 2.15151 D49 -1.98446 0.00018 0.00000 0.00544 0.00548 -1.97898 D50 0.05010 -0.00003 0.00000 0.00586 0.00589 0.05599 D51 2.69247 0.00014 0.00000 0.00585 0.00598 2.69844 D52 1.67189 -0.00005 0.00000 0.00080 0.00084 1.67273 D53 0.00592 0.00009 0.00000 -0.00159 -0.00161 0.00430 D54 2.15003 0.00023 0.00000 0.00691 0.00697 2.15700 D55 -2.09859 0.00002 0.00000 0.00733 0.00737 -2.09122 D56 3.08918 0.00017 0.00000 0.00120 0.00128 3.09045 D57 2.06860 -0.00002 0.00000 -0.00385 -0.00386 2.06474 D58 0.40263 0.00011 0.00000 -0.00624 -0.00631 0.39631 D59 2.54674 0.00025 0.00000 0.00225 0.00227 2.54901 D60 -1.70188 0.00005 0.00000 0.00268 0.00267 -1.69921 D61 -2.69567 0.00015 0.00000 -0.00727 -0.00737 -2.70304 D62 -1.66781 0.00000 0.00000 -0.00578 -0.00587 -1.67368 D63 0.00523 0.00009 0.00000 -0.00102 -0.00104 0.00419 D64 -2.14541 0.00016 0.00000 -0.00350 -0.00353 -2.14893 D65 2.11136 -0.00002 0.00000 -0.01043 -0.01054 2.10082 D66 1.43779 0.00003 0.00000 -0.00471 -0.00476 1.43302 D67 2.46566 -0.00012 0.00000 -0.00322 -0.00327 2.46239 D68 -2.14449 -0.00003 0.00000 0.00154 0.00156 -2.14293 D69 1.98805 0.00003 0.00000 -0.00094 -0.00092 1.98713 D70 -0.03836 -0.00014 0.00000 -0.00787 -0.00793 -0.04630 D71 -3.10405 0.00023 0.00000 0.00031 0.00031 -3.10373 D72 -2.07618 0.00008 0.00000 0.00181 0.00181 -2.07437 D73 -0.40314 0.00017 0.00000 0.00656 0.00664 -0.39650 D74 -2.55378 0.00023 0.00000 0.00408 0.00415 -2.54963 D75 1.70299 0.00006 0.00000 -0.00285 -0.00286 1.70013 D76 -0.40274 0.00016 0.00000 0.00622 0.00629 -0.39645 D77 0.00593 0.00009 0.00000 -0.00161 -0.00163 0.00431 D78 -2.14392 -0.00003 0.00000 0.00129 0.00131 -2.14261 D79 -2.55317 0.00023 0.00000 0.00378 0.00385 -2.54933 D80 -2.14450 0.00015 0.00000 -0.00405 -0.00407 -2.14858 D81 1.98883 0.00003 0.00000 -0.00116 -0.00114 1.98769 D82 1.70370 0.00005 0.00000 -0.00325 -0.00326 1.70043 D83 2.11237 -0.00002 0.00000 -0.01108 -0.01119 2.10118 D84 -0.03748 -0.00015 0.00000 -0.00819 -0.00825 -0.04573 D85 -3.10362 0.00022 0.00000 0.00001 0.00001 -3.10361 D86 -2.69494 0.00015 0.00000 -0.00782 -0.00791 -2.70286 D87 1.43839 0.00002 0.00000 -0.00492 -0.00497 1.43341 D88 -2.07569 0.00007 0.00000 0.00156 0.00156 -2.07412 D89 -1.66701 -0.00001 0.00000 -0.00627 -0.00636 -1.67337 D90 2.46632 -0.00013 0.00000 -0.00337 -0.00342 2.46290 D91 -0.00304 -0.00005 0.00000 0.00078 0.00080 -0.00224 D92 2.02996 -0.00003 0.00000 -0.00170 -0.00170 2.02827 D93 -0.79364 0.00029 0.00000 0.02384 0.02379 -0.76985 D94 -0.41571 -0.00011 0.00000 -0.00418 -0.00418 -0.41988 D95 1.61730 -0.00009 0.00000 -0.00667 -0.00668 1.61062 D96 -1.20630 0.00023 0.00000 0.01888 0.01880 -1.18750 D97 -0.84623 -0.00010 0.00000 -0.01013 -0.01021 -0.85644 D98 1.18678 -0.00008 0.00000 -0.01261 -0.01271 1.17407 D99 -1.63682 0.00024 0.00000 0.01293 0.01277 -1.62405 D100 -2.33266 -0.00006 0.00000 -0.01824 -0.01823 -2.35089 D101 -0.29965 -0.00004 0.00000 -0.02073 -0.02073 -0.32038 D102 -3.12326 0.00028 0.00000 0.00481 0.00476 -3.11850 D103 1.36168 0.00011 0.00000 0.01528 0.01527 1.37696 D104 -2.88850 0.00013 0.00000 0.01280 0.01277 -2.87572 D105 0.57109 0.00045 0.00000 0.03834 0.03826 0.60934 D106 -0.00268 -0.00005 0.00000 0.00049 0.00051 -0.00218 D107 0.40394 0.00019 0.00000 0.00337 0.00337 0.40731 D108 0.84370 0.00019 0.00000 0.00882 0.00885 0.85255 D109 2.31552 0.00031 0.00000 0.01942 0.01938 2.33491 D110 -1.36354 -0.00035 0.00000 -0.02040 -0.02036 -1.38390 D111 0.79555 -0.00035 0.00000 -0.02546 -0.02538 0.77017 D112 1.20217 -0.00011 0.00000 -0.02258 -0.02252 1.17966 D113 1.64193 -0.00011 0.00000 -0.01713 -0.01703 1.62490 D114 3.11375 0.00001 0.00000 -0.00652 -0.00650 3.10725 D115 -0.56531 -0.00065 0.00000 -0.04634 -0.04624 -0.61155 D116 -2.02763 -0.00005 0.00000 -0.00003 -0.00002 -2.02765 D117 -1.62100 0.00019 0.00000 0.00285 0.00284 -1.61816 D118 -1.18125 0.00019 0.00000 0.00830 0.00833 -1.17292 D119 0.29057 0.00031 0.00000 0.01890 0.01886 0.30943 D120 2.89470 -0.00035 0.00000 -0.02091 -0.02089 2.87381 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.050080 0.001800 NO RMS Displacement 0.008359 0.001200 NO Predicted change in Energy=-4.069558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982170 1.207069 -0.242100 2 6 0 -1.400474 0.000857 0.304927 3 1 0 -1.774930 0.003599 1.313519 4 1 0 -1.309110 2.125367 0.212670 5 1 0 -0.843406 1.272852 -1.305170 6 6 0 -0.980503 -1.206312 -0.236616 7 1 0 -1.294377 -2.124873 0.226875 8 1 0 -0.843049 -1.279017 -1.299320 9 6 0 0.982448 1.207270 0.242376 10 6 0 1.400801 0.001176 -0.304885 11 1 0 1.774529 0.004017 -1.313744 12 1 0 1.307979 2.125777 -0.212922 13 1 0 0.843773 1.272992 1.305446 14 6 0 0.980726 -1.206011 0.236596 15 1 0 1.294549 -2.124597 -0.226862 16 1 0 0.843441 -1.278618 1.299328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388944 0.000000 3 H 2.120557 1.075864 0.000000 4 H 1.075628 2.128473 2.435314 0.000000 5 H 1.074104 2.126196 3.055532 1.802082 0.000000 6 C 2.413388 1.388129 2.120830 3.377857 2.703120 7 H 3.379238 2.129807 2.437646 4.250289 3.754340 8 H 2.705123 2.126596 3.056212 3.754085 2.551876 9 C 2.023472 2.671640 3.193635 2.468809 2.394356 10 C 2.671454 2.866882 3.564338 3.481905 2.766621 11 H 3.192983 3.563811 4.416013 4.042140 2.909226 12 H 2.467723 3.481260 4.042028 2.651468 2.559091 13 H 2.394434 2.766950 2.910160 2.560392 3.108358 14 C 3.147231 2.670452 3.196336 4.042523 3.442275 15 H 4.035305 3.473256 4.040260 5.003441 4.156472 16 H 3.447824 2.767859 2.915501 4.171499 4.017320 6 7 8 9 10 6 C 0.000000 7 H 1.075684 0.000000 8 H 1.074020 1.802343 0.000000 9 C 3.147695 4.035759 3.448317 0.000000 10 C 2.670823 3.473736 2.768150 1.388948 0.000000 11 H 3.196138 4.040280 2.915150 2.120547 1.075861 12 H 4.042341 5.003369 4.171307 1.075603 2.128614 13 H 3.442802 4.156981 4.017826 1.074089 2.126255 14 C 2.017510 2.453670 2.385481 2.413289 1.388152 15 H 2.453407 2.628387 2.536631 3.379191 2.129857 16 H 2.385607 2.537039 3.097937 2.704831 2.126504 11 12 13 14 15 11 H 0.000000 12 H 2.435434 0.000000 13 H 3.055611 1.802268 0.000000 14 C 2.120812 3.377865 2.703082 0.000000 15 H 2.437764 4.250418 3.754302 1.075676 0.000000 16 H 3.056177 3.754011 2.551617 1.074020 1.802342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975652 1.208261 0.259914 2 6 0 1.405851 0.002811 -0.279516 3 1 0 1.798478 0.006273 -1.281172 4 1 0 1.309184 2.127153 -0.188828 5 1 0 0.817574 1.273723 1.320304 6 6 0 0.978229 -1.205119 0.254289 7 1 0 1.302011 -2.123104 -0.203493 8 1 0 0.821706 -1.278142 1.314330 9 6 0 -0.979881 1.205127 -0.260010 10 6 0 -1.405990 -0.001725 0.279541 11 1 0 -1.797904 0.000396 1.281477 12 1 0 -1.315170 2.123038 0.189370 13 1 0 -0.822119 1.271169 -1.320395 14 6 0 -0.974119 -1.208148 -0.254311 15 1 0 -1.294694 -2.127308 0.203354 16 1 0 -0.817515 -1.280437 -1.314390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880640 4.0476147 2.4770398 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 231.9117572501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619262499 A.U. after 11 cycles Convg = 0.7159D-08 -V/T = 2.0016 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 -0.000041275 -0.000931409 0.000050980 2 6 -0.002539048 0.000637509 -0.000104803 3 1 0.000035009 -0.000080697 0.000007041 4 1 0.000725946 0.000383303 0.000262055 5 1 -0.000138627 0.000249019 -0.000056233 6 6 0.000898011 -0.000009237 -0.000179800 7 1 -0.000181087 -0.000108737 -0.000012031 8 1 -0.000594097 -0.000134078 -0.000162832 9 6 -0.000081346 -0.000915791 -0.000108932 10 6 0.002463565 0.000633654 0.000082865 11 1 -0.000011830 -0.000077201 -0.000001605 12 1 -0.000633797 0.000380787 -0.000217825 13 1 0.000158018 0.000265265 0.000060346 14 6 -0.000839270 -0.000032286 0.000203361 15 1 0.000191047 -0.000111108 0.000012134 16 1 0.000588781 -0.000148994 0.000165278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539048 RMS 0.000630437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000448231 RMS 0.000121446 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02545 0.00765 0.01409 0.02481 0.02574 Eigenvalues --- 0.03081 0.03384 0.03433 0.03582 0.04057 Eigenvalues --- 0.04231 0.04617 0.04663 0.05775 0.05826 Eigenvalues --- 0.05996 0.06125 0.06389 0.06502 0.06953 Eigenvalues --- 0.07125 0.07208 0.07782 0.07928 0.08107 Eigenvalues --- 0.08778 0.08899 0.13313 0.26147 0.26287 Eigenvalues --- 0.27610 0.27804 0.28248 0.28256 0.28295 Eigenvalues --- 0.29176 0.32745 0.33049 0.35181 0.36265 Eigenvalues --- 0.36486 0.36490 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R18 R6 1 -0.32295 0.31183 -0.23921 -0.23920 0.21956 R12 R19 R21 R13 R7 1 0.21648 -0.15645 -0.15644 0.13794 0.13768 RFO step: Lambda0=7.314756865D-07 Lambda=-4.14521976D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104203 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62472 -0.00005 0.00000 0.00092 0.00093 2.62565 R2 2.03264 0.00021 0.00000 0.00031 0.00031 2.03295 R3 2.02976 0.00003 0.00000 0.00015 0.00015 2.02991 R4 3.82381 0.00007 0.00000 -0.00499 -0.00499 3.81882 R5 5.04832 0.00031 0.00000 0.00205 0.00205 5.05037 R6 4.66332 -0.00011 0.00000 -0.00732 -0.00732 4.65600 R7 4.52482 0.00004 0.00000 -0.00313 -0.00313 4.52169 R8 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R9 2.62318 0.00037 0.00000 0.00119 0.00119 2.62438 R10 5.04867 0.00031 0.00000 0.00201 0.00201 5.05067 R11 5.04642 0.00045 0.00000 0.00362 0.00362 5.05004 R12 4.66537 -0.00014 0.00000 -0.00759 -0.00760 4.65778 R13 4.52468 0.00003 0.00000 -0.00323 -0.00323 4.52145 R14 2.03275 0.00011 0.00000 0.00020 0.00020 2.03294 R15 2.02960 -0.00002 0.00000 0.00016 0.00017 2.02977 R16 5.04712 0.00043 0.00000 0.00345 0.00345 5.05058 R17 3.81254 0.00002 0.00000 -0.00124 -0.00124 3.81130 R18 4.63627 0.00009 0.00000 -0.00007 -0.00007 4.63620 R19 4.50814 0.00021 0.00000 0.00240 0.00240 4.51054 R20 4.63676 0.00008 0.00000 -0.00019 -0.00019 4.63657 R21 4.50791 0.00021 0.00000 0.00245 0.00244 4.51035 R22 2.62473 -0.00005 0.00000 0.00093 0.00094 2.62567 R23 2.03259 0.00020 0.00000 0.00032 0.00032 2.03292 R24 2.02973 0.00003 0.00000 0.00015 0.00015 2.02989 R25 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R26 2.62323 0.00036 0.00000 0.00119 0.00119 2.62442 R27 2.03273 0.00010 0.00000 0.00020 0.00020 2.03293 R28 2.02960 -0.00002 0.00000 0.00017 0.00017 2.02977 A1 2.07528 -0.00003 0.00000 0.00044 0.00045 2.07573 A2 2.07361 0.00012 0.00000 -0.00036 -0.00037 2.07324 A3 1.45644 0.00024 0.00000 0.00259 0.00259 1.45903 A4 2.21199 0.00022 0.00000 0.00390 0.00391 2.21589 A5 1.56982 0.00012 0.00000 0.00304 0.00304 1.57286 A6 1.98825 -0.00005 0.00000 -0.00108 -0.00108 1.98717 A7 2.30022 -0.00026 0.00000 -0.00237 -0.00238 2.29784 A8 1.53003 -0.00025 0.00000 -0.00270 -0.00270 1.52733 A9 1.50578 -0.00020 0.00000 -0.00223 -0.00223 1.50355 A10 1.45971 -0.00001 0.00000 0.00134 0.00134 1.46105 A11 1.43943 -0.00007 0.00000 -0.00008 -0.00009 1.43934 A12 2.14060 -0.00003 0.00000 0.00090 0.00089 2.14149 A13 0.85065 -0.00001 0.00000 0.00066 0.00066 0.85131 A14 0.85977 -0.00001 0.00000 0.00011 0.00011 0.85988 A15 0.75890 0.00004 0.00000 0.00074 0.00074 0.75964 A16 2.06216 0.00011 0.00000 0.00040 0.00040 2.06256 A17 2.10652 -0.00024 0.00000 -0.00151 -0.00152 2.10500 A18 1.68490 -0.00016 0.00000 -0.00257 -0.00257 1.68232 A19 2.06377 0.00006 0.00000 -0.00041 -0.00041 2.06336 A20 1.90841 0.00007 0.00000 0.00053 0.00053 1.90894 A21 1.91292 0.00002 0.00000 -0.00025 -0.00025 1.91268 A22 1.68476 -0.00021 0.00000 -0.00206 -0.00206 1.68269 A23 0.93745 -0.00008 0.00000 -0.00055 -0.00056 0.93690 A24 2.07857 -0.00012 0.00000 -0.00088 -0.00088 2.07769 A25 2.07556 0.00004 0.00000 -0.00053 -0.00054 2.07503 A26 1.45711 0.00013 0.00000 0.00204 0.00204 1.45915 A27 2.21993 0.00011 0.00000 0.00200 0.00200 2.22193 A28 1.57729 0.00008 0.00000 0.00221 0.00221 1.57951 A29 1.98874 -0.00004 0.00000 -0.00110 -0.00110 1.98763 A30 2.28795 0.00002 0.00000 0.00012 0.00012 2.28807 A31 1.52002 0.00000 0.00000 0.00051 0.00051 1.52053 A32 1.49050 0.00000 0.00000 0.00041 0.00041 1.49091 A33 1.46179 0.00007 0.00000 0.00220 0.00220 1.46399 A34 1.43025 0.00009 0.00000 0.00165 0.00165 1.43190 A35 2.13785 0.00008 0.00000 0.00161 0.00161 2.13947 A36 0.85335 0.00001 0.00000 -0.00035 -0.00035 0.85300 A37 0.86121 0.00002 0.00000 -0.00044 -0.00044 0.86077 A38 0.76283 -0.00002 0.00000 -0.00040 -0.00040 0.76243 A39 0.85039 0.00000 0.00000 0.00071 0.00071 0.85111 A40 0.85971 -0.00001 0.00000 0.00011 0.00011 0.85982 A41 1.45631 0.00024 0.00000 0.00260 0.00260 1.45891 A42 2.29891 -0.00024 0.00000 -0.00221 -0.00221 2.29670 A43 1.45987 0.00000 0.00000 0.00141 0.00142 1.46129 A44 0.75863 0.00005 0.00000 0.00078 0.00078 0.75942 A45 2.21150 0.00023 0.00000 0.00396 0.00397 2.21546 A46 1.52905 -0.00024 0.00000 -0.00257 -0.00257 1.52647 A47 1.43974 -0.00008 0.00000 -0.00005 -0.00005 1.43968 A48 1.56960 0.00012 0.00000 0.00302 0.00302 1.57263 A49 1.50456 -0.00018 0.00000 -0.00209 -0.00209 1.50247 A50 2.14072 -0.00002 0.00000 0.00096 0.00096 2.14168 A51 2.07554 -0.00004 0.00000 0.00031 0.00032 2.07586 A52 2.07372 0.00012 0.00000 -0.00032 -0.00032 2.07340 A53 1.98862 -0.00006 0.00000 -0.00112 -0.00112 1.98750 A54 0.93746 -0.00008 0.00000 -0.00058 -0.00058 0.93688 A55 1.90785 0.00007 0.00000 0.00057 0.00057 1.90842 A56 1.68449 -0.00021 0.00000 -0.00200 -0.00200 1.68249 A57 1.68501 -0.00016 0.00000 -0.00258 -0.00258 1.68242 A58 1.91228 0.00002 0.00000 -0.00017 -0.00017 1.91211 A59 2.06214 0.00011 0.00000 0.00033 0.00032 2.06246 A60 2.10634 -0.00023 0.00000 -0.00138 -0.00139 2.10495 A61 2.06371 0.00006 0.00000 -0.00044 -0.00044 2.06327 A62 0.85337 0.00001 0.00000 -0.00035 -0.00035 0.85302 A63 0.86135 0.00001 0.00000 -0.00048 -0.00048 0.86087 A64 1.45735 0.00013 0.00000 0.00198 0.00198 1.45934 A65 2.28777 0.00002 0.00000 0.00017 0.00017 2.28793 A66 1.46184 0.00007 0.00000 0.00221 0.00221 1.46404 A67 0.76280 -0.00002 0.00000 -0.00039 -0.00039 0.76241 A68 2.22020 0.00010 0.00000 0.00194 0.00194 2.22214 A69 1.51978 0.00001 0.00000 0.00057 0.00057 1.52036 A70 1.43042 0.00008 0.00000 0.00162 0.00162 1.43203 A71 1.57762 0.00007 0.00000 0.00212 0.00212 1.57974 A72 1.49021 0.00001 0.00000 0.00048 0.00048 1.49069 A73 2.13803 0.00008 0.00000 0.00158 0.00158 2.13960 A74 2.07863 -0.00011 0.00000 -0.00092 -0.00092 2.07771 A75 2.07538 0.00005 0.00000 -0.00046 -0.00047 2.07491 A76 1.98874 -0.00004 0.00000 -0.00110 -0.00111 1.98764 D1 -0.32117 0.00012 0.00000 -0.00059 -0.00059 -0.32176 D2 -3.12013 0.00031 0.00000 0.00444 0.00443 -3.11570 D3 -2.35239 0.00016 0.00000 0.00123 0.00123 -2.35116 D4 -2.87503 0.00006 0.00000 0.00158 0.00158 -2.87345 D5 0.60919 0.00025 0.00000 0.00661 0.00661 0.61580 D6 1.37693 0.00010 0.00000 0.00340 0.00340 1.38033 D7 2.02904 -0.00005 0.00000 -0.00156 -0.00156 2.02748 D8 -0.76992 0.00015 0.00000 0.00346 0.00346 -0.76646 D9 -0.00218 -0.00001 0.00000 0.00026 0.00026 -0.00192 D10 1.61150 -0.00010 0.00000 -0.00085 -0.00085 1.61065 D11 -1.18746 0.00009 0.00000 0.00418 0.00418 -1.18329 D12 -0.41972 -0.00006 0.00000 0.00097 0.00097 -0.41875 D13 1.17480 -0.00004 0.00000 -0.00147 -0.00147 1.17333 D14 -1.62416 0.00015 0.00000 0.00355 0.00355 -1.62061 D15 -0.85642 0.00000 0.00000 0.00035 0.00035 -0.85607 D16 0.39623 0.00004 0.00000 -0.00104 -0.00104 0.39519 D17 2.15100 0.00000 0.00000 -0.00177 -0.00177 2.14923 D18 0.00419 0.00001 0.00000 -0.00049 -0.00049 0.00369 D19 2.54928 0.00012 0.00000 0.00110 0.00110 2.55037 D20 -1.97914 0.00008 0.00000 0.00037 0.00036 -1.97878 D21 2.15723 0.00009 0.00000 0.00164 0.00164 2.15887 D22 -1.69918 -0.00003 0.00000 0.00010 0.00010 -1.69908 D23 0.05558 -0.00007 0.00000 -0.00063 -0.00063 0.05495 D24 -2.09123 -0.00006 0.00000 0.00064 0.00065 -2.09058 D25 3.09077 0.00006 0.00000 0.00141 0.00141 3.09217 D26 -1.43766 0.00002 0.00000 0.00068 0.00068 -1.43698 D27 2.69872 0.00003 0.00000 0.00195 0.00195 2.70067 D28 2.06482 0.00000 0.00000 0.00072 0.00072 2.06555 D29 -2.46360 -0.00005 0.00000 -0.00001 -0.00001 -2.46360 D30 1.67278 -0.00004 0.00000 0.00127 0.00127 1.67405 D31 3.10719 -0.00009 0.00000 -0.00251 -0.00250 3.10469 D32 -0.61140 -0.00031 0.00000 -0.00754 -0.00754 -0.61894 D33 0.77008 -0.00016 0.00000 -0.00367 -0.00367 0.76641 D34 1.17953 -0.00007 0.00000 -0.00415 -0.00415 1.17538 D35 1.62469 -0.00014 0.00000 -0.00424 -0.00424 1.62045 D36 0.30854 0.00010 0.00000 0.00237 0.00237 0.31091 D37 2.87313 -0.00013 0.00000 -0.00267 -0.00267 2.87046 D38 -2.02858 0.00003 0.00000 0.00120 0.00120 -2.02738 D39 -1.61912 0.00012 0.00000 0.00073 0.00072 -1.61840 D40 -1.17397 0.00005 0.00000 0.00063 0.00063 -1.17333 D41 2.33488 0.00006 0.00000 0.00149 0.00149 2.33637 D42 -1.38372 -0.00016 0.00000 -0.00354 -0.00354 -1.38726 D43 -0.00224 -0.00001 0.00000 0.00033 0.00033 -0.00191 D44 0.40722 0.00008 0.00000 -0.00015 -0.00015 0.40707 D45 0.85237 0.00001 0.00000 -0.00024 -0.00024 0.85213 D46 -1.43754 0.00002 0.00000 0.00053 0.00053 -1.43700 D47 -2.46325 -0.00005 0.00000 -0.00018 -0.00018 -2.46343 D48 2.15151 0.00000 0.00000 -0.00191 -0.00191 2.14960 D49 -1.97898 0.00008 0.00000 0.00012 0.00012 -1.97886 D50 0.05599 -0.00008 0.00000 -0.00080 -0.00080 0.05519 D51 2.69844 0.00003 0.00000 0.00181 0.00182 2.70026 D52 1.67273 -0.00004 0.00000 0.00110 0.00110 1.67383 D53 0.00430 0.00001 0.00000 -0.00063 -0.00063 0.00368 D54 2.15700 0.00009 0.00000 0.00140 0.00140 2.15840 D55 -2.09122 -0.00006 0.00000 0.00048 0.00048 -2.09073 D56 3.09045 0.00007 0.00000 0.00132 0.00132 3.09178 D57 2.06474 -0.00001 0.00000 0.00061 0.00061 2.06535 D58 0.39631 0.00004 0.00000 -0.00112 -0.00112 0.39519 D59 2.54901 0.00012 0.00000 0.00091 0.00091 2.54992 D60 -1.69921 -0.00003 0.00000 -0.00001 -0.00001 -1.69922 D61 -2.70304 0.00007 0.00000 -0.00154 -0.00154 -2.70458 D62 -1.67368 0.00003 0.00000 -0.00169 -0.00169 -1.67537 D63 0.00419 0.00001 0.00000 -0.00050 -0.00049 0.00369 D64 -2.14893 0.00004 0.00000 -0.00120 -0.00120 -2.15014 D65 2.10082 0.00002 0.00000 -0.00178 -0.00178 2.09904 D66 1.43302 0.00001 0.00000 -0.00062 -0.00062 1.43241 D67 2.46239 -0.00002 0.00000 -0.00076 -0.00077 2.46162 D68 -2.14293 -0.00004 0.00000 0.00043 0.00043 -2.14250 D69 1.98713 -0.00001 0.00000 -0.00028 -0.00028 1.98685 D70 -0.04630 -0.00003 0.00000 -0.00086 -0.00086 -0.04715 D71 -3.10373 0.00007 0.00000 0.00009 0.00009 -3.10365 D72 -2.07437 0.00004 0.00000 -0.00006 -0.00006 -2.07443 D73 -0.39650 0.00002 0.00000 0.00113 0.00113 -0.39537 D74 -2.54963 0.00004 0.00000 0.00042 0.00042 -2.54921 D75 1.70013 0.00002 0.00000 -0.00016 -0.00016 1.69998 D76 -0.39645 0.00002 0.00000 0.00105 0.00105 -0.39539 D77 0.00431 0.00001 0.00000 -0.00063 -0.00063 0.00368 D78 -2.14261 -0.00004 0.00000 0.00036 0.00036 -2.14225 D79 -2.54933 0.00004 0.00000 0.00025 0.00025 -2.54908 D80 -2.14858 0.00004 0.00000 -0.00143 -0.00143 -2.15001 D81 1.98769 -0.00001 0.00000 -0.00045 -0.00045 1.98725 D82 1.70043 0.00002 0.00000 -0.00031 -0.00031 1.70012 D83 2.10118 0.00002 0.00000 -0.00200 -0.00200 2.09919 D84 -0.04573 -0.00003 0.00000 -0.00101 -0.00101 -0.04674 D85 -3.10361 0.00007 0.00000 -0.00002 -0.00002 -3.10363 D86 -2.70286 0.00007 0.00000 -0.00170 -0.00170 -2.70456 D87 1.43341 0.00001 0.00000 -0.00072 -0.00072 1.43270 D88 -2.07412 0.00003 0.00000 -0.00020 -0.00020 -2.07432 D89 -1.67337 0.00003 0.00000 -0.00188 -0.00188 -1.67526 D90 2.46290 -0.00003 0.00000 -0.00090 -0.00090 2.46200 D91 -0.00224 -0.00001 0.00000 0.00033 0.00033 -0.00191 D92 2.02827 -0.00005 0.00000 -0.00144 -0.00144 2.02683 D93 -0.76985 0.00014 0.00000 0.00353 0.00353 -0.76632 D94 -0.41988 -0.00006 0.00000 0.00100 0.00100 -0.41889 D95 1.61062 -0.00010 0.00000 -0.00077 -0.00077 1.60985 D96 -1.18750 0.00008 0.00000 0.00420 0.00420 -1.18330 D97 -0.85644 0.00000 0.00000 0.00042 0.00041 -0.85602 D98 1.17407 -0.00004 0.00000 -0.00135 -0.00135 1.17271 D99 -1.62405 0.00015 0.00000 0.00362 0.00362 -1.62044 D100 -2.35089 0.00014 0.00000 0.00114 0.00114 -2.34975 D101 -0.32038 0.00010 0.00000 -0.00062 -0.00063 -0.32101 D102 -3.11850 0.00028 0.00000 0.00435 0.00434 -3.11416 D103 1.37696 0.00010 0.00000 0.00356 0.00356 1.38052 D104 -2.87572 0.00007 0.00000 0.00179 0.00179 -2.87393 D105 0.60934 0.00025 0.00000 0.00676 0.00676 0.61610 D106 -0.00218 -0.00001 0.00000 0.00026 0.00026 -0.00192 D107 0.40731 0.00008 0.00000 -0.00021 -0.00021 0.40710 D108 0.85255 0.00001 0.00000 -0.00035 -0.00035 0.85221 D109 2.33491 0.00006 0.00000 0.00142 0.00142 2.33633 D110 -1.38390 -0.00016 0.00000 -0.00357 -0.00357 -1.38747 D111 0.77017 -0.00015 0.00000 -0.00377 -0.00377 0.76640 D112 1.17966 -0.00007 0.00000 -0.00424 -0.00424 1.17542 D113 1.62490 -0.00014 0.00000 -0.00437 -0.00437 1.62053 D114 3.10725 -0.00008 0.00000 -0.00260 -0.00260 3.10465 D115 -0.61155 -0.00030 0.00000 -0.00760 -0.00760 -0.61915 D116 -2.02765 0.00002 0.00000 0.00106 0.00105 -2.02660 D117 -1.61816 0.00011 0.00000 0.00059 0.00058 -1.61758 D118 -1.17292 0.00004 0.00000 0.00045 0.00045 -1.17247 D119 0.30943 0.00009 0.00000 0.00222 0.00222 0.31165 D120 2.87381 -0.00013 0.00000 -0.00277 -0.00278 2.87104 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.006406 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-2.035166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981053 1.206954 -0.241302 2 6 0 -1.402897 0.000837 0.304459 3 1 0 -1.777480 0.003001 1.312994 4 1 0 -1.305720 2.126013 0.213942 5 1 0 -0.843547 1.273664 -1.304558 6 6 0 -0.980184 -1.206359 -0.236512 7 1 0 -1.294604 -2.124912 0.226865 8 1 0 -0.844917 -1.279609 -1.299547 9 6 0 0.981239 1.207185 0.241567 10 6 0 1.403172 0.001149 -0.304331 11 1 0 1.777129 0.003440 -1.313100 12 1 0 1.304668 2.126356 -0.214289 13 1 0 0.843880 1.273985 1.304822 14 6 0 0.980418 -1.206118 0.236501 15 1 0 1.294836 -2.124630 -0.226945 16 1 0 0.845288 -1.279409 1.299553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389434 0.000000 3 H 2.121234 1.075853 0.000000 4 H 1.075790 2.129321 2.436729 0.000000 5 H 1.074184 2.126475 3.055878 1.801651 0.000000 6 C 2.413318 1.388761 2.121132 3.378399 2.703684 7 H 3.379175 2.129920 2.437388 4.250959 3.754867 8 H 2.705811 2.126904 3.056163 3.755163 2.553278 9 C 2.020830 2.672702 3.195082 2.464790 2.392649 10 C 2.672539 2.871349 3.568233 3.481629 2.769024 11 H 3.194490 3.567782 4.419459 4.042417 2.912299 12 H 2.463849 3.481069 4.042384 2.645281 2.555504 13 H 2.392775 2.769411 2.913245 2.556707 3.107455 14 C 3.146201 2.672368 3.197938 4.041043 3.442533 15 H 4.034765 3.475308 4.041949 5.002523 4.157203 16 H 3.448443 2.771927 2.919533 4.171605 4.018923 6 7 8 9 10 6 C 0.000000 7 H 1.075787 0.000000 8 H 1.074107 1.801857 0.000000 9 C 3.146575 4.035164 3.448772 0.000000 10 C 2.672650 3.475672 2.772129 1.389444 0.000000 11 H 3.197723 4.041895 2.919165 2.121187 1.075856 12 H 4.040796 5.002411 4.171223 1.075772 2.129393 13 H 3.443113 4.157837 4.019405 1.074170 2.126568 14 C 2.016855 2.453569 2.386775 2.413309 1.388782 15 H 2.453371 2.628905 2.538322 3.379177 2.129944 16 H 2.386877 2.538636 3.100342 2.705729 2.126854 11 12 13 14 15 11 H 0.000000 12 H 2.436673 0.000000 13 H 3.055938 1.801821 0.000000 14 C 2.121095 3.378422 2.703861 0.000000 15 H 2.437421 4.251016 3.755031 1.075781 0.000000 16 H 3.056139 3.755261 2.553400 1.074110 1.801857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974868 1.207852 0.259417 2 6 0 1.408342 0.002350 -0.278535 3 1 0 1.801425 0.005095 -1.280003 4 1 0 1.306599 2.127385 -0.189736 5 1 0 0.817720 1.274303 1.319964 6 6 0 0.977398 -1.205460 0.254513 7 1 0 1.301555 -2.123550 -0.203035 8 1 0 0.822685 -1.278966 1.314875 9 6 0 -0.978201 1.205425 -0.259495 10 6 0 -1.408456 -0.001225 0.278493 11 1 0 -1.800924 0.000486 1.280207 12 1 0 -1.311228 2.124121 0.190367 13 1 0 -0.821383 1.272483 -1.320038 14 6 0 -0.974162 -1.207876 -0.254514 15 1 0 -1.295798 -2.126848 0.203028 16 1 0 -0.819384 -1.280911 -1.314901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884714 4.0450649 2.4756647 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 231.8697049537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619295226 A.U. after 10 cycles Convg = 0.5161D-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 -0.000227427 -0.000812755 -0.000030482 2 6 -0.001470120 0.000449376 -0.000145601 3 1 0.000028208 -0.000027071 0.000007417 4 1 0.000565356 0.000237545 0.000230406 5 1 -0.000083338 0.000183802 -0.000032536 6 6 0.000398185 0.000135931 -0.000146601 7 1 -0.000130635 -0.000086802 -0.000000484 8 1 -0.000345449 -0.000078057 -0.000106620 9 6 0.000129809 -0.000804686 -0.000023100 10 6 0.001406169 0.000449684 0.000117917 11 1 -0.000008739 -0.000026501 -0.000001380 12 1 -0.000486728 0.000237164 -0.000185701 13 1 0.000095051 0.000194835 0.000035679 14 6 -0.000349998 0.000124929 0.000172495 15 1 0.000138350 -0.000089405 0.000001420 16 1 0.000341305 -0.000087989 0.000107170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470120 RMS 0.000395173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000252898 RMS 0.000080061 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02448 0.01210 0.01407 0.02145 0.02480 Eigenvalues --- 0.02650 0.03194 0.03435 0.03578 0.04050 Eigenvalues --- 0.04059 0.04612 0.04661 0.05260 0.05816 Eigenvalues --- 0.06005 0.06135 0.06392 0.06507 0.06707 Eigenvalues --- 0.07102 0.07204 0.07424 0.07928 0.08097 Eigenvalues --- 0.08763 0.08913 0.12763 0.26138 0.26278 Eigenvalues --- 0.27575 0.27814 0.28142 0.28255 0.28286 Eigenvalues --- 0.29161 0.32754 0.33004 0.35183 0.36245 Eigenvalues --- 0.36486 0.36490 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R18 R6 1 -0.34560 0.28510 -0.25531 -0.25525 0.19596 R12 R19 R21 R16 R11 1 0.19339 -0.16667 -0.16648 -0.13536 -0.13425 RFO step: Lambda0=4.100911100D-07 Lambda=-4.38655586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173915 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 -0.00018 0.00000 0.00016 0.00017 2.62582 R2 2.03295 0.00013 0.00000 0.00032 0.00032 2.03327 R3 2.02991 0.00002 0.00000 0.00011 0.00011 2.03002 R4 3.81882 0.00008 0.00000 -0.00431 -0.00431 3.81451 R5 5.05037 0.00014 0.00000 0.00482 0.00482 5.05518 R6 4.65600 -0.00007 0.00000 -0.01049 -0.01049 4.64551 R7 4.52169 0.00004 0.00000 -0.00228 -0.00228 4.51941 R8 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03304 R9 2.62438 0.00014 0.00000 0.00125 0.00126 2.62563 R10 5.05067 0.00014 0.00000 0.00472 0.00472 5.05540 R11 5.05004 0.00025 0.00000 0.00686 0.00686 5.05690 R12 4.65778 -0.00010 0.00000 -0.01123 -0.01123 4.64655 R13 4.52145 0.00004 0.00000 -0.00246 -0.00246 4.51899 R14 2.03294 0.00007 0.00000 0.00043 0.00043 2.03338 R15 2.02977 -0.00001 0.00000 0.00027 0.00027 2.03004 R16 5.05058 0.00024 0.00000 0.00649 0.00649 5.05706 R17 3.81130 0.00006 0.00000 0.00047 0.00047 3.81177 R18 4.63620 0.00009 0.00000 0.00187 0.00187 4.63807 R19 4.51054 0.00015 0.00000 0.00542 0.00542 4.51596 R20 4.63657 0.00009 0.00000 0.00163 0.00163 4.63820 R21 4.51035 0.00015 0.00000 0.00550 0.00550 4.51585 R22 2.62567 -0.00018 0.00000 0.00016 0.00016 2.62583 R23 2.03292 0.00012 0.00000 0.00035 0.00035 2.03326 R24 2.02989 0.00002 0.00000 0.00012 0.00011 2.03000 R25 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R26 2.62442 0.00014 0.00000 0.00123 0.00123 2.62565 R27 2.03293 0.00007 0.00000 0.00044 0.00044 2.03337 R28 2.02977 -0.00001 0.00000 0.00027 0.00027 2.03004 A1 2.07573 -0.00002 0.00000 0.00078 0.00079 2.07652 A2 2.07324 0.00010 0.00000 0.00000 -0.00002 2.07323 A3 1.45903 0.00018 0.00000 0.00400 0.00400 1.46303 A4 2.21589 0.00014 0.00000 0.00580 0.00580 2.22170 A5 1.57286 0.00008 0.00000 0.00484 0.00485 1.57771 A6 1.98717 -0.00003 0.00000 -0.00119 -0.00119 1.98598 A7 2.29784 -0.00022 0.00000 -0.00566 -0.00567 2.29218 A8 1.52733 -0.00018 0.00000 -0.00517 -0.00516 1.52216 A9 1.50355 -0.00015 0.00000 -0.00509 -0.00509 1.49845 A10 1.46105 0.00000 0.00000 0.00231 0.00231 1.46337 A11 1.43934 -0.00006 0.00000 -0.00077 -0.00078 1.43857 A12 2.14149 -0.00003 0.00000 0.00075 0.00075 2.14224 A13 0.85131 -0.00003 0.00000 0.00050 0.00050 0.85181 A14 0.85988 -0.00003 0.00000 -0.00037 -0.00037 0.85951 A15 0.75964 0.00002 0.00000 0.00092 0.00092 0.76056 A16 2.06256 0.00008 0.00000 0.00038 0.00037 2.06293 A17 2.10500 -0.00016 0.00000 -0.00223 -0.00224 2.10275 A18 1.68232 -0.00012 0.00000 -0.00383 -0.00384 1.67849 A19 2.06336 0.00005 0.00000 -0.00046 -0.00046 2.06290 A20 1.90894 0.00004 0.00000 0.00051 0.00051 1.90945 A21 1.91268 0.00001 0.00000 -0.00067 -0.00067 1.91201 A22 1.68269 -0.00016 0.00000 -0.00340 -0.00341 1.67929 A23 0.93690 -0.00009 0.00000 -0.00149 -0.00149 0.93540 A24 2.07769 -0.00007 0.00000 -0.00133 -0.00133 2.07636 A25 2.07503 0.00003 0.00000 -0.00067 -0.00069 2.07434 A26 1.45915 0.00009 0.00000 0.00323 0.00323 1.46238 A27 2.22193 0.00006 0.00000 0.00274 0.00274 2.22467 A28 1.57951 0.00005 0.00000 0.00324 0.00324 1.58275 A29 1.98763 -0.00002 0.00000 -0.00156 -0.00156 1.98607 A30 2.28807 0.00000 0.00000 -0.00023 -0.00024 2.28783 A31 1.52053 0.00000 0.00000 0.00069 0.00069 1.52122 A32 1.49091 0.00000 0.00000 0.00059 0.00059 1.49150 A33 1.46399 0.00004 0.00000 0.00318 0.00319 1.46718 A34 1.43190 0.00004 0.00000 0.00244 0.00244 1.43435 A35 2.13947 0.00004 0.00000 0.00208 0.00208 2.14155 A36 0.85300 -0.00001 0.00000 -0.00091 -0.00091 0.85209 A37 0.86077 0.00000 0.00000 -0.00101 -0.00102 0.85975 A38 0.76243 -0.00002 0.00000 -0.00088 -0.00088 0.76155 A39 0.85111 -0.00003 0.00000 0.00061 0.00061 0.85172 A40 0.85982 -0.00003 0.00000 -0.00034 -0.00035 0.85947 A41 1.45891 0.00018 0.00000 0.00403 0.00404 1.46295 A42 2.29670 -0.00020 0.00000 -0.00520 -0.00521 2.29150 A43 1.46129 0.00000 0.00000 0.00241 0.00242 1.46370 A44 0.75942 0.00003 0.00000 0.00104 0.00104 0.76045 A45 2.21546 0.00015 0.00000 0.00596 0.00597 2.22143 A46 1.52647 -0.00017 0.00000 -0.00481 -0.00481 1.52167 A47 1.43968 -0.00007 0.00000 -0.00075 -0.00075 1.43893 A48 1.57263 0.00008 0.00000 0.00486 0.00486 1.57749 A49 1.50247 -0.00014 0.00000 -0.00468 -0.00468 1.49779 A50 2.14168 -0.00003 0.00000 0.00088 0.00087 2.14255 A51 2.07586 -0.00003 0.00000 0.00059 0.00061 2.07646 A52 2.07340 0.00010 0.00000 0.00000 -0.00002 2.07338 A53 1.98750 -0.00004 0.00000 -0.00133 -0.00134 1.98617 A54 0.93688 -0.00009 0.00000 -0.00150 -0.00150 0.93537 A55 1.90842 0.00004 0.00000 0.00066 0.00066 1.90908 A56 1.68249 -0.00015 0.00000 -0.00326 -0.00327 1.67923 A57 1.68242 -0.00012 0.00000 -0.00385 -0.00386 1.67857 A58 1.91211 0.00001 0.00000 -0.00048 -0.00048 1.91163 A59 2.06246 0.00007 0.00000 0.00032 0.00032 2.06278 A60 2.10495 -0.00016 0.00000 -0.00207 -0.00209 2.10286 A61 2.06327 0.00005 0.00000 -0.00048 -0.00048 2.06279 A62 0.85302 -0.00001 0.00000 -0.00091 -0.00091 0.85211 A63 0.86087 -0.00001 0.00000 -0.00110 -0.00110 0.85977 A64 1.45934 0.00009 0.00000 0.00310 0.00310 1.46244 A65 2.28793 0.00000 0.00000 -0.00016 -0.00016 2.28777 A66 1.46404 0.00004 0.00000 0.00320 0.00321 1.46725 A67 0.76241 -0.00001 0.00000 -0.00086 -0.00087 0.76154 A68 2.22214 0.00006 0.00000 0.00259 0.00259 2.22473 A69 1.52036 0.00000 0.00000 0.00080 0.00080 1.52116 A70 1.43203 0.00004 0.00000 0.00239 0.00239 1.43442 A71 1.57974 0.00004 0.00000 0.00304 0.00305 1.58279 A72 1.49069 0.00001 0.00000 0.00073 0.00073 1.49142 A73 2.13960 0.00004 0.00000 0.00202 0.00202 2.14163 A74 2.07771 -0.00007 0.00000 -0.00140 -0.00140 2.07631 A75 2.07491 0.00003 0.00000 -0.00054 -0.00056 2.07435 A76 1.98764 -0.00002 0.00000 -0.00156 -0.00157 1.98607 D1 -0.32176 0.00011 0.00000 0.00117 0.00117 -0.32059 D2 -3.11570 0.00023 0.00000 0.00866 0.00865 -3.10705 D3 -2.35116 0.00015 0.00000 0.00433 0.00432 -2.34684 D4 -2.87345 0.00004 0.00000 0.00231 0.00231 -2.87114 D5 0.61580 0.00015 0.00000 0.00980 0.00979 0.62559 D6 1.38033 0.00007 0.00000 0.00547 0.00547 1.38581 D7 2.02748 -0.00004 0.00000 -0.00270 -0.00270 2.02478 D8 -0.76646 0.00007 0.00000 0.00479 0.00478 -0.76168 D9 -0.00192 -0.00001 0.00000 0.00046 0.00046 -0.00146 D10 1.61065 -0.00006 0.00000 -0.00085 -0.00085 1.60980 D11 -1.18329 0.00005 0.00000 0.00663 0.00663 -1.17665 D12 -0.41875 -0.00003 0.00000 0.00231 0.00231 -0.41644 D13 1.17333 -0.00002 0.00000 -0.00200 -0.00200 1.17132 D14 -1.62061 0.00010 0.00000 0.00549 0.00548 -1.61513 D15 -0.85607 0.00002 0.00000 0.00116 0.00115 -0.85492 D16 0.39519 0.00004 0.00000 -0.00140 -0.00140 0.39379 D17 2.14923 0.00000 0.00000 -0.00278 -0.00278 2.14644 D18 0.00369 0.00001 0.00000 -0.00088 -0.00088 0.00281 D19 2.55037 0.00009 0.00000 0.00109 0.00109 2.55147 D20 -1.97878 0.00005 0.00000 -0.00029 -0.00029 -1.97907 D21 2.15887 0.00006 0.00000 0.00161 0.00161 2.16049 D22 -1.69908 -0.00002 0.00000 -0.00019 -0.00019 -1.69927 D23 0.05495 -0.00006 0.00000 -0.00157 -0.00157 0.05338 D24 -2.09058 -0.00005 0.00000 0.00033 0.00033 -2.09025 D25 3.09217 0.00006 0.00000 0.00287 0.00288 3.09505 D26 -1.43698 0.00002 0.00000 0.00149 0.00149 -1.43548 D27 2.70067 0.00003 0.00000 0.00339 0.00340 2.70407 D28 2.06555 0.00000 0.00000 0.00163 0.00163 2.06718 D29 -2.46360 -0.00004 0.00000 0.00025 0.00025 -2.46336 D30 1.67405 -0.00003 0.00000 0.00215 0.00215 1.67620 D31 3.10469 -0.00005 0.00000 -0.00367 -0.00366 3.10103 D32 -0.61894 -0.00018 0.00000 -0.01075 -0.01074 -0.62969 D33 0.76641 -0.00008 0.00000 -0.00502 -0.00502 0.76139 D34 1.17538 -0.00003 0.00000 -0.00577 -0.00577 1.16962 D35 1.62045 -0.00008 0.00000 -0.00620 -0.00619 1.61426 D36 0.31091 0.00006 0.00000 0.00366 0.00365 0.31456 D37 2.87046 -0.00006 0.00000 -0.00342 -0.00343 2.86703 D38 -2.02738 0.00003 0.00000 0.00230 0.00230 -2.02507 D39 -1.61840 0.00008 0.00000 0.00155 0.00155 -1.61685 D40 -1.17333 0.00003 0.00000 0.00112 0.00112 -1.17221 D41 2.33637 0.00002 0.00000 0.00187 0.00187 2.33824 D42 -1.38726 -0.00010 0.00000 -0.00521 -0.00521 -1.39247 D43 -0.00191 -0.00001 0.00000 0.00052 0.00052 -0.00139 D44 0.40707 0.00004 0.00000 -0.00023 -0.00023 0.40683 D45 0.85213 -0.00001 0.00000 -0.00066 -0.00066 0.85147 D46 -1.43700 0.00002 0.00000 0.00136 0.00136 -1.43564 D47 -2.46343 -0.00004 0.00000 0.00002 0.00002 -2.46342 D48 2.14960 0.00000 0.00000 -0.00300 -0.00300 2.14660 D49 -1.97886 0.00005 0.00000 -0.00052 -0.00052 -1.97938 D50 0.05519 -0.00006 0.00000 -0.00176 -0.00176 0.05343 D51 2.70026 0.00003 0.00000 0.00337 0.00337 2.70363 D52 1.67383 -0.00003 0.00000 0.00202 0.00203 1.67585 D53 0.00368 0.00001 0.00000 -0.00100 -0.00099 0.00268 D54 2.15840 0.00006 0.00000 0.00149 0.00149 2.15989 D55 -2.09073 -0.00005 0.00000 0.00025 0.00025 -2.09049 D56 3.09178 0.00006 0.00000 0.00289 0.00289 3.09467 D57 2.06535 0.00000 0.00000 0.00154 0.00154 2.06689 D58 0.39519 0.00004 0.00000 -0.00147 -0.00147 0.39372 D59 2.54992 0.00009 0.00000 0.00101 0.00101 2.55093 D60 -1.69922 -0.00002 0.00000 -0.00023 -0.00023 -1.69945 D61 -2.70458 0.00005 0.00000 -0.00222 -0.00222 -2.70680 D62 -1.67537 0.00003 0.00000 -0.00245 -0.00245 -1.67782 D63 0.00369 0.00001 0.00000 -0.00088 -0.00088 0.00281 D64 -2.15014 0.00002 0.00000 -0.00186 -0.00186 -2.15200 D65 2.09904 0.00002 0.00000 -0.00263 -0.00263 2.09641 D66 1.43241 0.00002 0.00000 -0.00050 -0.00050 1.43191 D67 2.46162 0.00000 0.00000 -0.00073 -0.00073 2.46089 D68 -2.14250 -0.00002 0.00000 0.00084 0.00084 -2.14166 D69 1.98685 -0.00001 0.00000 -0.00014 -0.00014 1.98671 D70 -0.04715 -0.00001 0.00000 -0.00091 -0.00091 -0.04806 D71 -3.10365 0.00004 0.00000 0.00026 0.00026 -3.10339 D72 -2.07443 0.00003 0.00000 0.00003 0.00003 -2.07441 D73 -0.39537 0.00001 0.00000 0.00160 0.00160 -0.39377 D74 -2.54921 0.00002 0.00000 0.00062 0.00062 -2.54859 D75 1.69998 0.00002 0.00000 -0.00015 -0.00015 1.69983 D76 -0.39539 0.00001 0.00000 0.00154 0.00154 -0.39385 D77 0.00368 0.00001 0.00000 -0.00100 -0.00099 0.00268 D78 -2.14225 -0.00002 0.00000 0.00073 0.00073 -2.14153 D79 -2.54908 0.00002 0.00000 0.00037 0.00037 -2.54871 D80 -2.15001 0.00002 0.00000 -0.00217 -0.00217 -2.15218 D81 1.98725 -0.00001 0.00000 -0.00045 -0.00045 1.98680 D82 1.70012 0.00002 0.00000 -0.00037 -0.00037 1.69975 D83 2.09919 0.00002 0.00000 -0.00290 -0.00290 2.09629 D84 -0.04674 -0.00001 0.00000 -0.00118 -0.00118 -0.04792 D85 -3.10363 0.00004 0.00000 0.00014 0.00014 -3.10349 D86 -2.70456 0.00005 0.00000 -0.00240 -0.00240 -2.70695 D87 1.43270 0.00002 0.00000 -0.00067 -0.00068 1.43202 D88 -2.07432 0.00003 0.00000 -0.00016 -0.00016 -2.07448 D89 -1.67526 0.00003 0.00000 -0.00269 -0.00269 -1.67795 D90 2.46200 0.00000 0.00000 -0.00097 -0.00097 2.46103 D91 -0.00191 -0.00001 0.00000 0.00052 0.00052 -0.00139 D92 2.02683 -0.00004 0.00000 -0.00244 -0.00244 2.02439 D93 -0.76632 0.00007 0.00000 0.00478 0.00477 -0.76155 D94 -0.41889 -0.00003 0.00000 0.00235 0.00235 -0.41653 D95 1.60985 -0.00006 0.00000 -0.00061 -0.00060 1.60925 D96 -1.18330 0.00005 0.00000 0.00661 0.00661 -1.17669 D97 -0.85602 0.00002 0.00000 0.00119 0.00119 -0.85484 D98 1.17271 -0.00002 0.00000 -0.00176 -0.00177 1.17095 D99 -1.62044 0.00009 0.00000 0.00545 0.00545 -1.61499 D100 -2.34975 0.00012 0.00000 0.00388 0.00387 -2.34587 D101 -0.32101 0.00009 0.00000 0.00092 0.00091 -0.32009 D102 -3.11416 0.00020 0.00000 0.00814 0.00813 -3.10603 D103 1.38052 0.00008 0.00000 0.00567 0.00567 1.38618 D104 -2.87393 0.00004 0.00000 0.00271 0.00271 -2.87122 D105 0.61610 0.00015 0.00000 0.00993 0.00992 0.62603 D106 -0.00192 -0.00001 0.00000 0.00046 0.00046 -0.00146 D107 0.40710 0.00004 0.00000 -0.00028 -0.00028 0.40682 D108 0.85221 -0.00001 0.00000 -0.00078 -0.00078 0.85142 D109 2.33633 0.00002 0.00000 0.00179 0.00179 2.33812 D110 -1.38747 -0.00010 0.00000 -0.00518 -0.00519 -1.39266 D111 0.76640 -0.00008 0.00000 -0.00508 -0.00508 0.76132 D112 1.17542 -0.00003 0.00000 -0.00583 -0.00582 1.16960 D113 1.62053 -0.00008 0.00000 -0.00633 -0.00632 1.61421 D114 3.10465 -0.00005 0.00000 -0.00375 -0.00375 3.10090 D115 -0.61915 -0.00017 0.00000 -0.01073 -0.01072 -0.62987 D116 -2.02660 0.00002 0.00000 0.00198 0.00198 -2.02462 D117 -1.61758 0.00007 0.00000 0.00124 0.00124 -1.61634 D118 -1.17247 0.00002 0.00000 0.00074 0.00074 -1.17173 D119 0.31165 0.00005 0.00000 0.00331 0.00331 0.31497 D120 2.87104 -0.00007 0.00000 -0.00366 -0.00367 2.86737 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010894 0.001800 NO RMS Displacement 0.001740 0.001200 NO Predicted change in Energy=-2.177463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980265 1.206295 -0.240209 2 6 0 -1.407007 0.000810 0.303363 3 1 0 -1.781648 0.002231 1.311864 4 1 0 -1.299955 2.126385 0.216876 5 1 0 -0.844551 1.275027 -1.303623 6 6 0 -0.980246 -1.206128 -0.236709 7 1 0 -1.295435 -2.124763 0.226515 8 1 0 -0.847862 -1.280168 -1.300195 9 6 0 0.980237 1.206550 0.240400 10 6 0 1.407132 0.001113 -0.303176 11 1 0 1.781378 0.002672 -1.311832 12 1 0 1.299139 2.126630 -0.217241 13 1 0 0.844777 1.275515 1.303822 14 6 0 0.980510 -1.205957 0.236728 15 1 0 1.295813 -2.124459 -0.226678 16 1 0 0.848212 -1.280206 1.300214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389523 0.000000 3 H 2.121536 1.075839 0.000000 4 H 1.075962 2.130026 2.437839 0.000000 5 H 1.074241 2.126592 3.055967 1.801144 0.000000 6 C 2.412426 1.389425 2.121427 3.378402 2.704228 7 H 3.378330 2.129887 2.436902 4.251162 3.755422 8 H 2.706215 2.127192 3.056036 3.756394 2.555199 9 C 2.018552 2.675202 3.197878 2.458846 2.391349 10 C 2.675088 2.878762 3.574447 3.480741 2.773775 11 H 3.197461 3.574166 4.424809 4.042489 2.917955 12 H 2.458298 3.480426 4.042583 2.635099 2.549679 13 H 2.391568 2.774224 2.918805 2.550550 3.106863 14 C 3.145007 2.675998 3.200805 4.037997 3.443663 15 H 4.034184 3.478930 4.044835 5.000443 4.159024 16 H 3.449481 2.778619 2.925909 4.170504 4.021770 6 7 8 9 10 6 C 0.000000 7 H 1.076017 0.000000 8 H 1.074249 1.801251 0.000000 9 C 3.145177 4.034417 3.449514 0.000000 10 C 2.676083 3.479050 2.778619 1.389530 0.000000 11 H 3.200571 4.044660 2.925529 2.121456 1.075848 12 H 4.037729 5.000308 4.169973 1.075956 2.129993 13 H 3.444197 4.159686 4.022119 1.074230 2.126684 14 C 2.017104 2.454432 2.389683 2.412510 1.389432 15 H 2.454359 2.630579 2.541773 3.378369 2.129859 16 H 2.389744 2.541914 3.104640 2.706398 2.127212 11 12 13 14 15 11 H 0.000000 12 H 2.437598 0.000000 13 H 3.055977 1.801243 0.000000 14 C 2.121370 3.378424 2.704591 0.000000 15 H 2.436805 4.251101 3.755754 1.076015 0.000000 16 H 3.056036 3.756666 2.555725 1.074252 1.801252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974902 1.206592 0.258446 2 6 0 1.412441 0.001400 -0.277133 3 1 0 1.805746 0.003096 -1.278502 4 1 0 1.302434 2.126903 -0.192602 5 1 0 0.819418 1.275200 1.319158 6 6 0 0.976500 -1.205831 0.254893 7 1 0 1.300828 -2.124248 -0.202417 8 1 0 0.824436 -1.279992 1.315736 9 6 0 -0.976335 1.205603 -0.258490 10 6 0 -1.412477 -0.000127 0.277038 11 1 0 -1.805392 0.001157 1.278568 12 1 0 -1.304274 2.125462 0.193169 13 1 0 -0.821193 1.274690 -1.319211 14 6 0 -0.975125 -1.206904 -0.254878 15 1 0 -1.298389 -2.125625 0.202573 16 1 0 -0.823051 -1.281032 -1.315724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913671 4.0379759 2.4730501 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 231.8043179236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619318319 A.U. after 10 cycles Convg = 0.8855D-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 -0.000428563 -0.000244533 -0.000198902 2 6 0.000077234 0.000133537 0.000068890 3 1 0.000015286 0.000014044 0.000014940 4 1 0.000244378 0.000071037 0.000133747 5 1 0.000056211 0.000087771 -0.000022315 6 6 -0.000140615 -0.000052087 -0.000134111 7 1 -0.000028545 -0.000018514 -0.000026868 8 1 0.000030073 0.000005624 -0.000017794 9 6 0.000387753 -0.000242187 0.000166132 10 6 -0.000106737 0.000138782 -0.000095909 11 1 -0.000004704 0.000011108 -0.000009646 12 1 -0.000201490 0.000074032 -0.000101641 13 1 -0.000062101 0.000089582 0.000024727 14 6 0.000163302 -0.000052740 0.000151805 15 1 0.000030045 -0.000021231 0.000029716 16 1 -0.000031528 0.000005776 0.000017227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428563 RMS 0.000133190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083495 RMS 0.000023990 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02422 0.00930 0.01406 0.01723 0.02478 Eigenvalues --- 0.02665 0.03188 0.03442 0.03576 0.04053 Eigenvalues --- 0.04064 0.04609 0.04662 0.05087 0.05835 Eigenvalues --- 0.06017 0.06148 0.06395 0.06515 0.06625 Eigenvalues --- 0.07094 0.07199 0.07353 0.07930 0.08082 Eigenvalues --- 0.08738 0.08934 0.12698 0.26131 0.26271 Eigenvalues --- 0.27567 0.27844 0.28104 0.28259 0.28285 Eigenvalues --- 0.29150 0.32768 0.32988 0.35185 0.36243 Eigenvalues --- 0.36486 0.36490 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R18 R6 1 -0.33342 0.29899 -0.24557 -0.24538 0.20317 R12 R19 R21 R13 R7 1 0.20033 -0.15628 -0.15606 0.12925 0.12913 RFO step: Lambda0=1.162913701D-07 Lambda=-2.80939282D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038910 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62582 -0.00006 0.00000 -0.00011 -0.00011 2.62571 R2 2.03327 0.00004 0.00000 0.00003 0.00003 2.03330 R3 2.03002 0.00002 0.00000 0.00001 0.00001 2.03003 R4 3.81451 0.00005 0.00000 0.00285 0.00285 3.81736 R5 5.05518 0.00000 0.00000 0.00223 0.00223 5.05741 R6 4.64551 -0.00002 0.00000 0.00062 0.00062 4.64613 R7 4.51941 0.00002 0.00000 0.00216 0.00216 4.52157 R8 2.03304 0.00001 0.00000 0.00002 0.00002 2.03307 R9 2.62563 0.00006 0.00000 -0.00014 -0.00014 2.62549 R10 5.05540 0.00000 0.00000 0.00220 0.00220 5.05760 R11 5.05690 0.00003 0.00000 0.00248 0.00248 5.05939 R12 4.64655 -0.00004 0.00000 0.00034 0.00034 4.64688 R13 4.51899 0.00003 0.00000 0.00215 0.00215 4.52115 R14 2.03338 0.00001 0.00000 0.00001 0.00001 2.03338 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 5.05706 0.00003 0.00000 0.00238 0.00238 5.05945 R17 3.81177 0.00003 0.00000 0.00389 0.00389 3.81566 R18 4.63807 0.00003 0.00000 0.00305 0.00305 4.64111 R19 4.51596 0.00003 0.00000 0.00265 0.00265 4.51861 R20 4.63820 0.00002 0.00000 0.00301 0.00301 4.64121 R21 4.51585 0.00003 0.00000 0.00265 0.00265 4.51850 R22 2.62583 -0.00007 0.00000 -0.00011 -0.00011 2.62572 R23 2.03326 0.00004 0.00000 0.00004 0.00004 2.03330 R24 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 R25 2.03306 0.00001 0.00000 0.00002 0.00002 2.03308 R26 2.62565 0.00005 0.00000 -0.00015 -0.00015 2.62550 R27 2.03337 0.00001 0.00000 0.00001 0.00001 2.03338 R28 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 A1 2.07652 0.00002 0.00000 0.00024 0.00024 2.07675 A2 2.07323 0.00004 0.00000 0.00053 0.00053 2.07376 A3 1.46303 0.00001 0.00000 -0.00004 -0.00004 1.46299 A4 2.22170 0.00001 0.00000 -0.00005 -0.00005 2.22165 A5 1.57771 0.00000 0.00000 0.00029 0.00029 1.57800 A6 1.98598 -0.00001 0.00000 0.00019 0.00019 1.98617 A7 2.29218 -0.00008 0.00000 -0.00166 -0.00166 2.29051 A8 1.52216 -0.00007 0.00000 -0.00102 -0.00102 1.52114 A9 1.49845 -0.00008 0.00000 -0.00151 -0.00151 1.49695 A10 1.46337 0.00000 0.00000 0.00024 0.00024 1.46361 A11 1.43857 -0.00004 0.00000 -0.00059 -0.00059 1.43797 A12 2.14224 -0.00002 0.00000 -0.00053 -0.00053 2.14171 A13 0.85181 0.00000 0.00000 -0.00025 -0.00025 0.85156 A14 0.85951 0.00000 0.00000 -0.00031 -0.00031 0.85919 A15 0.76056 0.00001 0.00000 -0.00019 -0.00019 0.76037 A16 2.06293 0.00000 0.00000 -0.00009 -0.00009 2.06284 A17 2.10275 0.00000 0.00000 0.00019 0.00019 2.10295 A18 1.67849 0.00001 0.00000 0.00002 0.00002 1.67851 A19 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 A20 1.90945 0.00000 0.00000 -0.00018 -0.00018 1.90927 A21 1.91201 -0.00001 0.00000 -0.00036 -0.00036 1.91165 A22 1.67929 0.00000 0.00000 0.00010 0.00010 1.67938 A23 0.93540 -0.00001 0.00000 -0.00047 -0.00047 0.93493 A24 2.07636 0.00001 0.00000 0.00022 0.00022 2.07658 A25 2.07434 0.00000 0.00000 0.00031 0.00031 2.07464 A26 1.46238 -0.00002 0.00000 -0.00009 -0.00009 1.46229 A27 2.22467 -0.00002 0.00000 -0.00068 -0.00068 2.22400 A28 1.58275 -0.00001 0.00000 -0.00034 -0.00034 1.58240 A29 1.98607 0.00000 0.00000 0.00014 0.00014 1.98621 A30 2.28783 0.00001 0.00000 -0.00055 -0.00055 2.28728 A31 1.52122 -0.00001 0.00000 -0.00023 -0.00023 1.52099 A32 1.49150 0.00000 0.00000 -0.00005 -0.00005 1.49145 A33 1.46718 -0.00001 0.00000 -0.00044 -0.00044 1.46674 A34 1.43435 0.00000 0.00000 -0.00022 -0.00022 1.43413 A35 2.14155 0.00000 0.00000 -0.00073 -0.00073 2.14081 A36 0.85209 0.00001 0.00000 -0.00046 -0.00046 0.85163 A37 0.85975 0.00001 0.00000 -0.00042 -0.00042 0.85933 A38 0.76155 0.00000 0.00000 -0.00046 -0.00046 0.76108 A39 0.85172 0.00000 0.00000 -0.00023 -0.00023 0.85149 A40 0.85947 0.00000 0.00000 -0.00030 -0.00030 0.85917 A41 1.46295 0.00001 0.00000 -0.00003 -0.00003 1.46292 A42 2.29150 -0.00007 0.00000 -0.00148 -0.00148 2.29001 A43 1.46370 0.00000 0.00000 0.00022 0.00022 1.46392 A44 0.76045 0.00001 0.00000 -0.00015 -0.00015 0.76031 A45 2.22143 0.00002 0.00000 0.00001 0.00001 2.22144 A46 1.52167 -0.00007 0.00000 -0.00089 -0.00089 1.52078 A47 1.43893 -0.00004 0.00000 -0.00062 -0.00062 1.43831 A48 1.57749 0.00001 0.00000 0.00032 0.00032 1.57781 A49 1.49779 -0.00007 0.00000 -0.00134 -0.00134 1.49645 A50 2.14255 -0.00002 0.00000 -0.00053 -0.00053 2.14202 A51 2.07646 0.00002 0.00000 0.00025 0.00025 2.07671 A52 2.07338 0.00004 0.00000 0.00048 0.00048 2.07386 A53 1.98617 -0.00001 0.00000 0.00012 0.00012 1.98629 A54 0.93537 0.00000 0.00000 -0.00045 -0.00045 0.93492 A55 1.90908 0.00000 0.00000 -0.00010 -0.00010 1.90898 A56 1.67923 0.00000 0.00000 0.00014 0.00014 1.67936 A57 1.67857 0.00001 0.00000 0.00002 0.00002 1.67858 A58 1.91163 -0.00001 0.00000 -0.00029 -0.00029 1.91134 A59 2.06278 0.00000 0.00000 -0.00005 -0.00005 2.06273 A60 2.10286 0.00000 0.00000 0.00017 0.00017 2.10302 A61 2.06279 0.00000 0.00000 0.00003 0.00003 2.06281 A62 0.85211 0.00001 0.00000 -0.00047 -0.00047 0.85164 A63 0.85977 0.00001 0.00000 -0.00044 -0.00044 0.85934 A64 1.46244 -0.00002 0.00000 -0.00012 -0.00012 1.46231 A65 2.28777 0.00001 0.00000 -0.00055 -0.00055 2.28722 A66 1.46725 -0.00001 0.00000 -0.00043 -0.00043 1.46682 A67 0.76154 0.00000 0.00000 -0.00046 -0.00046 0.76108 A68 2.22473 -0.00002 0.00000 -0.00072 -0.00072 2.22401 A69 1.52116 -0.00001 0.00000 -0.00021 -0.00021 1.52094 A70 1.43442 0.00000 0.00000 -0.00022 -0.00022 1.43420 A71 1.58279 -0.00002 0.00000 -0.00038 -0.00038 1.58240 A72 1.49142 0.00000 0.00000 -0.00003 -0.00003 1.49139 A73 2.14163 0.00000 0.00000 -0.00074 -0.00074 2.14089 A74 2.07631 0.00001 0.00000 0.00023 0.00023 2.07654 A75 2.07435 0.00000 0.00000 0.00031 0.00031 2.07467 A76 1.98607 0.00000 0.00000 0.00014 0.00014 1.98621 D1 -0.32059 0.00008 0.00000 0.00165 0.00165 -0.31894 D2 -3.10705 0.00007 0.00000 0.00134 0.00134 -3.10571 D3 -2.34684 0.00008 0.00000 0.00211 0.00211 -2.34473 D4 -2.87114 -0.00001 0.00000 -0.00014 -0.00014 -2.87127 D5 0.62559 -0.00002 0.00000 -0.00045 -0.00045 0.62514 D6 1.38581 -0.00001 0.00000 0.00032 0.00032 1.38612 D7 2.02478 -0.00001 0.00000 -0.00028 -0.00028 2.02450 D8 -0.76168 -0.00002 0.00000 -0.00060 -0.00060 -0.76227 D9 -0.00146 0.00000 0.00000 0.00017 0.00017 -0.00129 D10 1.60980 0.00000 0.00000 0.00028 0.00028 1.61009 D11 -1.17665 -0.00001 0.00000 -0.00003 -0.00003 -1.17668 D12 -0.41644 0.00000 0.00000 0.00074 0.00074 -0.41570 D13 1.17132 -0.00001 0.00000 0.00008 0.00008 1.17140 D14 -1.61513 -0.00002 0.00000 -0.00023 -0.00023 -1.61536 D15 -0.85492 0.00000 0.00000 0.00053 0.00053 -0.85438 D16 0.39379 0.00002 0.00000 0.00013 0.00013 0.39393 D17 2.14644 0.00000 0.00000 -0.00026 -0.00026 2.14618 D18 0.00281 0.00001 0.00000 -0.00032 -0.00032 0.00249 D19 2.55147 0.00001 0.00000 -0.00033 -0.00032 2.55114 D20 -1.97907 0.00000 0.00000 -0.00072 -0.00072 -1.97979 D21 2.16049 0.00000 0.00000 -0.00078 -0.00078 2.15970 D22 -1.69927 -0.00002 0.00000 -0.00037 -0.00037 -1.69964 D23 0.05338 -0.00003 0.00000 -0.00077 -0.00077 0.05262 D24 -2.09025 -0.00003 0.00000 -0.00083 -0.00083 -2.09107 D25 3.09505 0.00002 0.00000 0.00062 0.00062 3.09567 D26 -1.43548 0.00001 0.00000 0.00022 0.00022 -1.43526 D27 2.70407 0.00002 0.00000 0.00016 0.00016 2.70423 D28 2.06718 0.00001 0.00000 0.00061 0.00061 2.06779 D29 -2.46336 0.00000 0.00000 0.00021 0.00021 -2.46314 D30 1.67620 0.00000 0.00000 0.00015 0.00015 1.67635 D31 3.10103 0.00001 0.00000 -0.00007 -0.00007 3.10096 D32 -0.62969 0.00003 0.00000 0.00119 0.00119 -0.62849 D33 0.76139 0.00001 0.00000 0.00057 0.00057 0.76196 D34 1.16962 0.00003 0.00000 0.00065 0.00065 1.17027 D35 1.61426 0.00002 0.00000 0.00019 0.00019 1.61444 D36 0.31456 0.00000 0.00000 -0.00036 -0.00036 0.31420 D37 2.86703 0.00002 0.00000 0.00090 0.00090 2.86794 D38 -2.02507 0.00000 0.00000 0.00028 0.00028 -2.02479 D39 -1.61685 0.00002 0.00000 0.00036 0.00036 -1.61649 D40 -1.17221 0.00001 0.00000 -0.00011 -0.00011 -1.17231 D41 2.33824 0.00000 0.00000 -0.00051 -0.00051 2.33774 D42 -1.39247 0.00001 0.00000 0.00076 0.00076 -1.39171 D43 -0.00139 0.00000 0.00000 0.00013 0.00013 -0.00126 D44 0.40683 0.00001 0.00000 0.00021 0.00021 0.40705 D45 0.85147 0.00000 0.00000 -0.00025 -0.00025 0.85122 D46 -1.43564 0.00002 0.00000 0.00029 0.00029 -1.43534 D47 -2.46342 0.00000 0.00000 0.00024 0.00024 -2.46317 D48 2.14660 0.00000 0.00000 -0.00027 -0.00027 2.14633 D49 -1.97938 0.00000 0.00000 -0.00062 -0.00062 -1.98000 D50 0.05343 -0.00004 0.00000 -0.00072 -0.00072 0.05271 D51 2.70363 0.00002 0.00000 0.00031 0.00031 2.70394 D52 1.67585 0.00001 0.00000 0.00025 0.00025 1.67611 D53 0.00268 0.00001 0.00000 -0.00026 -0.00026 0.00243 D54 2.15989 0.00001 0.00000 -0.00061 -0.00061 2.15928 D55 -2.09049 -0.00003 0.00000 -0.00071 -0.00071 -2.09119 D56 3.09467 0.00003 0.00000 0.00073 0.00073 3.09540 D57 2.06689 0.00001 0.00000 0.00068 0.00068 2.06757 D58 0.39372 0.00002 0.00000 0.00017 0.00017 0.39389 D59 2.55093 0.00002 0.00000 -0.00018 -0.00018 2.55075 D60 -1.69945 -0.00002 0.00000 -0.00028 -0.00028 -1.69973 D61 -2.70680 0.00002 0.00000 0.00019 0.00019 -2.70661 D62 -1.67782 0.00001 0.00000 -0.00001 -0.00001 -1.67783 D63 0.00281 0.00001 0.00000 -0.00032 -0.00032 0.00249 D64 -2.15200 0.00001 0.00000 -0.00029 -0.00029 -2.15229 D65 2.09641 0.00001 0.00000 0.00010 0.00010 2.09651 D66 1.43191 0.00002 0.00000 0.00042 0.00042 1.43233 D67 2.46089 0.00000 0.00000 0.00022 0.00022 2.46110 D68 -2.14166 0.00000 0.00000 -0.00010 -0.00010 -2.14176 D69 1.98671 0.00000 0.00000 -0.00006 -0.00006 1.98665 D70 -0.04806 0.00001 0.00000 0.00032 0.00032 -0.04774 D71 -3.10339 0.00002 0.00000 0.00034 0.00034 -3.10305 D72 -2.07441 0.00001 0.00000 0.00013 0.00013 -2.07427 D73 -0.39377 0.00000 0.00000 -0.00018 -0.00018 -0.39395 D74 -2.54859 0.00000 0.00000 -0.00014 -0.00014 -2.54873 D75 1.69983 0.00001 0.00000 0.00024 0.00024 1.70007 D76 -0.39385 0.00000 0.00000 -0.00014 -0.00014 -0.39399 D77 0.00268 0.00001 0.00000 -0.00026 -0.00026 0.00243 D78 -2.14153 0.00000 0.00000 -0.00011 -0.00011 -2.14164 D79 -2.54871 0.00000 0.00000 -0.00012 -0.00012 -2.54883 D80 -2.15218 0.00001 0.00000 -0.00024 -0.00024 -2.15241 D81 1.98680 0.00000 0.00000 -0.00009 -0.00009 1.98671 D82 1.69975 0.00001 0.00000 0.00027 0.00027 1.70002 D83 2.09629 0.00001 0.00000 0.00015 0.00015 2.09644 D84 -0.04792 0.00000 0.00000 0.00030 0.00030 -0.04762 D85 -3.10349 0.00002 0.00000 0.00037 0.00037 -3.10312 D86 -2.70695 0.00002 0.00000 0.00026 0.00026 -2.70670 D87 1.43202 0.00001 0.00000 0.00040 0.00040 1.43242 D88 -2.07448 0.00001 0.00000 0.00015 0.00015 -2.07433 D89 -1.67795 0.00001 0.00000 0.00004 0.00004 -1.67791 D90 2.46103 0.00000 0.00000 0.00019 0.00019 2.46121 D91 -0.00139 0.00000 0.00000 0.00013 0.00013 -0.00126 D92 2.02439 -0.00001 0.00000 -0.00022 -0.00022 2.02417 D93 -0.76155 -0.00002 0.00000 -0.00068 -0.00068 -0.76223 D94 -0.41653 0.00000 0.00000 0.00074 0.00074 -0.41579 D95 1.60925 0.00000 0.00000 0.00039 0.00039 1.60964 D96 -1.17669 -0.00001 0.00000 -0.00007 -0.00007 -1.17676 D97 -0.85484 0.00000 0.00000 0.00048 0.00048 -0.85435 D98 1.17095 0.00000 0.00000 0.00013 0.00013 1.17108 D99 -1.61499 -0.00002 0.00000 -0.00033 -0.00033 -1.61532 D100 -2.34587 0.00007 0.00000 0.00185 0.00185 -2.34403 D101 -0.32009 0.00007 0.00000 0.00149 0.00149 -0.31860 D102 -3.10603 0.00005 0.00000 0.00103 0.00103 -3.10500 D103 1.38618 -0.00001 0.00000 0.00027 0.00027 1.38646 D104 -2.87122 -0.00001 0.00000 -0.00008 -0.00008 -2.87130 D105 0.62603 -0.00002 0.00000 -0.00054 -0.00054 0.62549 D106 -0.00146 0.00000 0.00000 0.00017 0.00017 -0.00129 D107 0.40682 0.00001 0.00000 0.00024 0.00024 0.40705 D108 0.85142 0.00000 0.00000 -0.00023 -0.00023 0.85120 D109 2.33812 0.00000 0.00000 -0.00049 -0.00049 2.33764 D110 -1.39266 0.00002 0.00000 0.00081 0.00081 -1.39184 D111 0.76132 0.00002 0.00000 0.00064 0.00064 0.76196 D112 1.16960 0.00003 0.00000 0.00071 0.00070 1.17030 D113 1.61421 0.00002 0.00000 0.00024 0.00024 1.61445 D114 3.10090 0.00001 0.00000 -0.00002 -0.00002 3.10089 D115 -0.62987 0.00003 0.00000 0.00128 0.00128 -0.62860 D116 -2.02462 0.00000 0.00000 0.00019 0.00019 -2.02443 D117 -1.61634 0.00001 0.00000 0.00026 0.00026 -1.61608 D118 -1.17173 0.00001 0.00000 -0.00020 -0.00020 -1.17193 D119 0.31497 0.00000 0.00000 -0.00046 -0.00046 0.31450 D120 2.86737 0.00002 0.00000 0.00083 0.00083 2.86821 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001822 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.346808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981057 1.206251 -0.240296 2 6 0 -1.407562 0.000701 0.303171 3 1 0 -1.782046 0.002059 1.311744 4 1 0 -1.299410 2.126370 0.217702 5 1 0 -0.845222 1.275632 -1.303661 6 6 0 -0.981196 -1.206190 -0.237124 7 1 0 -1.296131 -2.124943 0.226050 8 1 0 -0.848099 -1.280164 -1.300525 9 6 0 0.980966 1.206494 0.240443 10 6 0 1.407633 0.001004 -0.303044 11 1 0 1.781789 0.002478 -1.311745 12 1 0 1.298692 2.126622 -0.217963 13 1 0 0.845387 1.276033 1.303823 14 6 0 0.981475 -1.206008 0.237151 15 1 0 1.296548 -2.124643 -0.226162 16 1 0 0.848462 -1.280145 1.300554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389466 0.000000 3 H 2.121437 1.075852 0.000000 4 H 1.075978 2.130134 2.437737 0.000000 5 H 1.074248 2.126872 3.056136 1.801274 0.000000 6 C 2.412444 1.389350 2.121371 3.378473 2.704705 7 H 3.378403 2.129960 2.437002 4.251323 3.755961 8 H 2.706294 2.127312 3.056190 3.756750 2.555800 9 C 2.020060 2.676366 3.198840 2.459025 2.392488 10 C 2.676266 2.879726 3.575136 3.480868 2.775116 11 H 3.198498 3.574901 4.425338 4.042761 2.919277 12 H 2.458625 3.480651 4.042860 2.634377 2.549371 13 H 2.392712 2.775528 2.920013 2.550076 3.107592 14 C 3.146186 2.677313 3.201753 4.038262 3.445209 15 H 4.035163 3.479870 4.045461 5.000712 4.160535 16 H 3.450149 2.779386 2.926388 4.170164 4.022748 6 7 8 9 10 6 C 0.000000 7 H 1.076021 0.000000 8 H 1.074248 1.801337 0.000000 9 C 3.146298 4.035325 3.450149 0.000000 10 C 2.677343 3.479933 2.779333 1.389471 0.000000 11 H 3.201527 4.045284 2.926023 2.121382 1.075859 12 H 4.038056 5.000606 4.169754 1.075975 2.130108 13 H 3.445628 4.161050 4.023017 1.074240 2.126932 14 C 2.019161 2.456024 2.391085 2.412504 1.389352 15 H 2.455971 2.631820 2.543012 3.378429 2.129936 16 H 2.391144 2.543132 3.105468 2.706430 2.127332 11 12 13 14 15 11 H 0.000000 12 H 2.437567 0.000000 13 H 3.056139 1.801338 0.000000 14 C 2.121325 3.378488 2.704966 0.000000 15 H 2.436923 4.251274 3.756195 1.076020 0.000000 16 H 3.056194 3.756949 2.556182 1.074250 1.801338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975982 1.206412 0.258256 2 6 0 1.412905 0.001068 -0.277336 3 1 0 1.805775 0.002618 -1.278889 4 1 0 1.302243 2.126685 -0.193828 5 1 0 0.820687 1.275707 1.318959 6 6 0 0.977274 -1.206029 0.255051 7 1 0 1.301046 -2.124629 -0.202297 8 1 0 0.824780 -1.280088 1.315839 9 6 0 -0.976918 1.205776 -0.258295 10 6 0 -1.412909 0.000080 0.277279 11 1 0 -1.805455 0.001362 1.278967 12 1 0 -1.303394 2.125750 0.194236 13 1 0 -0.821941 1.275401 -1.319015 14 6 0 -0.976392 -1.206726 -0.255047 15 1 0 -1.299471 -2.125514 0.202411 16 1 0 -0.823916 -1.280778 -1.315840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909715 4.0338412 2.4715029 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 231.7580300313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619320293 A.U. after 9 cycles Convg = 0.3959D-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 -0.000232768 -0.000167830 -0.000102840 2 6 0.000168913 0.000091879 0.000048017 3 1 0.000019305 0.000006619 0.000006175 4 1 0.000170819 0.000039618 0.000091647 5 1 0.000061447 0.000054875 -0.000003881 6 6 -0.000073915 -0.000045898 -0.000091273 7 1 -0.000018497 -0.000003581 -0.000026700 8 1 0.000040303 0.000021403 -0.000004918 9 6 0.000208386 -0.000165772 0.000079276 10 6 -0.000186310 0.000096266 -0.000065409 11 1 -0.000011521 0.000004923 -0.000001953 12 1 -0.000140913 0.000041229 -0.000069267 13 1 -0.000070802 0.000055622 0.000005497 14 6 0.000088270 -0.000046500 0.000102326 15 1 0.000018730 -0.000005521 0.000028833 16 1 -0.000041447 0.000022668 0.000004472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232768 RMS 0.000089171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060634 RMS 0.000017029 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02396 0.00829 0.01407 0.01422 0.02479 Eigenvalues --- 0.02752 0.03185 0.03442 0.03571 0.04067 Eigenvalues --- 0.04073 0.04602 0.04640 0.04891 0.05771 Eigenvalues --- 0.06013 0.06146 0.06392 0.06456 0.06513 Eigenvalues --- 0.07088 0.07198 0.07279 0.07928 0.08082 Eigenvalues --- 0.08738 0.08931 0.12668 0.26139 0.26281 Eigenvalues --- 0.27550 0.27857 0.28067 0.28268 0.28287 Eigenvalues --- 0.29157 0.32771 0.32969 0.35190 0.36250 Eigenvalues --- 0.36486 0.36490 Eigenvectors required to have negative eigenvalues: R4 R17 R20 R18 R6 1 0.32169 -0.31184 -0.22927 -0.22905 0.22157 R12 R7 R13 R19 R21 1 0.21905 0.14773 0.14747 -0.14113 -0.14096 RFO step: Lambda0=2.185249322D-08 Lambda=-1.90628023D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042163 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 -0.00006 0.00000 -0.00033 -0.00033 2.62538 R2 2.03330 0.00003 0.00000 0.00001 0.00002 2.03332 R3 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R4 3.81736 0.00002 0.00000 0.00241 0.00241 3.81977 R5 5.05741 -0.00003 0.00000 0.00142 0.00142 5.05883 R6 4.64613 -0.00003 0.00000 -0.00010 -0.00010 4.64603 R7 4.52157 -0.00001 0.00000 0.00148 0.00148 4.52305 R8 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62549 0.00003 0.00000 -0.00013 -0.00013 2.62536 R10 5.05760 -0.00004 0.00000 0.00138 0.00138 5.05898 R11 5.05939 -0.00001 0.00000 0.00131 0.00131 5.06070 R12 4.64688 -0.00004 0.00000 -0.00047 -0.00048 4.64641 R13 4.52115 0.00000 0.00000 0.00152 0.00152 4.52267 R14 2.03338 0.00000 0.00000 0.00000 0.00000 2.03339 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 5.05945 -0.00001 0.00000 0.00120 0.00120 5.06064 R17 3.81566 0.00001 0.00000 0.00300 0.00300 3.81866 R18 4.64111 0.00001 0.00000 0.00239 0.00239 4.64351 R19 4.51861 0.00001 0.00000 0.00203 0.00203 4.52064 R20 4.64121 0.00001 0.00000 0.00236 0.00236 4.64357 R21 4.51850 0.00001 0.00000 0.00204 0.00204 4.52053 R22 2.62572 -0.00006 0.00000 -0.00033 -0.00033 2.62539 R23 2.03330 0.00003 0.00000 0.00002 0.00002 2.03332 R24 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R25 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R26 2.62550 0.00002 0.00000 -0.00014 -0.00014 2.62536 R27 2.03338 0.00000 0.00000 0.00000 0.00000 2.03339 R28 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 A1 2.07675 0.00002 0.00000 0.00026 0.00026 2.07701 A2 2.07376 0.00002 0.00000 0.00069 0.00069 2.07444 A3 1.46299 0.00000 0.00000 -0.00028 -0.00028 1.46271 A4 2.22165 0.00001 0.00000 -0.00012 -0.00012 2.22153 A5 1.57800 0.00000 0.00000 0.00020 0.00020 1.57820 A6 1.98617 -0.00001 0.00000 0.00030 0.00030 1.98647 A7 2.29051 -0.00005 0.00000 -0.00185 -0.00185 2.28866 A8 1.52114 -0.00005 0.00000 -0.00117 -0.00116 1.51997 A9 1.49695 -0.00005 0.00000 -0.00191 -0.00191 1.49504 A10 1.46361 0.00000 0.00000 0.00022 0.00022 1.46383 A11 1.43797 -0.00003 0.00000 -0.00089 -0.00089 1.43709 A12 2.14171 -0.00001 0.00000 -0.00061 -0.00061 2.14110 A13 0.85156 0.00000 0.00000 -0.00014 -0.00014 0.85142 A14 0.85919 0.00000 0.00000 -0.00018 -0.00018 0.85901 A15 0.76037 0.00001 0.00000 -0.00005 -0.00005 0.76033 A16 2.06284 0.00000 0.00000 -0.00011 -0.00011 2.06273 A17 2.10295 0.00001 0.00000 0.00026 0.00026 2.10321 A18 1.67851 0.00001 0.00000 0.00032 0.00032 1.67884 A19 2.06290 0.00000 0.00000 0.00001 0.00001 2.06291 A20 1.90927 0.00000 0.00000 -0.00017 -0.00017 1.90910 A21 1.91165 -0.00001 0.00000 -0.00055 -0.00055 1.91110 A22 1.67938 0.00000 0.00000 0.00019 0.00019 1.67957 A23 0.93493 0.00000 0.00000 -0.00030 -0.00030 0.93463 A24 2.07658 0.00001 0.00000 0.00018 0.00018 2.07676 A25 2.07464 -0.00001 0.00000 0.00030 0.00030 2.07494 A26 1.46229 -0.00002 0.00000 -0.00023 -0.00023 1.46206 A27 2.22400 -0.00002 0.00000 -0.00082 -0.00082 2.22317 A28 1.58240 -0.00002 0.00000 -0.00072 -0.00072 1.58168 A29 1.98621 0.00000 0.00000 0.00020 0.00020 1.98641 A30 2.28728 0.00001 0.00000 -0.00028 -0.00029 2.28699 A31 1.52099 0.00000 0.00000 -0.00024 -0.00024 1.52075 A32 1.49145 0.00001 0.00000 0.00012 0.00012 1.49157 A33 1.46674 -0.00001 0.00000 -0.00058 -0.00058 1.46616 A34 1.43413 0.00000 0.00000 -0.00003 -0.00003 1.43410 A35 2.14081 0.00000 0.00000 -0.00053 -0.00053 2.14028 A36 0.85163 0.00001 0.00000 -0.00029 -0.00029 0.85134 A37 0.85933 0.00000 0.00000 -0.00024 -0.00024 0.85909 A38 0.76108 0.00000 0.00000 -0.00034 -0.00034 0.76074 A39 0.85149 0.00000 0.00000 -0.00012 -0.00012 0.85138 A40 0.85917 0.00000 0.00000 -0.00016 -0.00016 0.85902 A41 1.46292 0.00000 0.00000 -0.00027 -0.00027 1.46266 A42 2.29001 -0.00004 0.00000 -0.00161 -0.00161 2.28840 A43 1.46392 0.00000 0.00000 0.00015 0.00015 1.46408 A44 0.76031 0.00001 0.00000 0.00000 0.00000 0.76031 A45 2.22144 0.00001 0.00000 -0.00004 -0.00004 2.22140 A46 1.52078 -0.00004 0.00000 -0.00099 -0.00098 1.51979 A47 1.43831 -0.00003 0.00000 -0.00096 -0.00096 1.43735 A48 1.57781 0.00000 0.00000 0.00027 0.00027 1.57808 A49 1.49645 -0.00004 0.00000 -0.00168 -0.00168 1.49477 A50 2.14202 -0.00001 0.00000 -0.00064 -0.00064 2.14138 A51 2.07671 0.00001 0.00000 0.00029 0.00029 2.07700 A52 2.07386 0.00002 0.00000 0.00061 0.00061 2.07446 A53 1.98629 -0.00001 0.00000 0.00022 0.00022 1.98651 A54 0.93492 0.00000 0.00000 -0.00027 -0.00027 0.93465 A55 1.90898 0.00000 0.00000 -0.00007 -0.00007 1.90891 A56 1.67936 0.00001 0.00000 0.00024 0.00024 1.67960 A57 1.67858 0.00001 0.00000 0.00031 0.00031 1.67889 A58 1.91134 -0.00001 0.00000 -0.00045 -0.00045 1.91089 A59 2.06273 0.00000 0.00000 -0.00003 -0.00003 2.06270 A60 2.10302 0.00001 0.00000 0.00020 0.00020 2.10323 A61 2.06281 0.00000 0.00000 0.00006 0.00006 2.06287 A62 0.85164 0.00001 0.00000 -0.00030 -0.00030 0.85133 A63 0.85934 0.00000 0.00000 -0.00025 -0.00025 0.85908 A64 1.46231 -0.00002 0.00000 -0.00027 -0.00027 1.46204 A65 2.28722 0.00001 0.00000 -0.00028 -0.00028 2.28694 A66 1.46682 -0.00001 0.00000 -0.00059 -0.00059 1.46623 A67 0.76108 0.00000 0.00000 -0.00034 -0.00034 0.76075 A68 2.22401 -0.00002 0.00000 -0.00088 -0.00088 2.22314 A69 1.52094 0.00000 0.00000 -0.00023 -0.00023 1.52071 A70 1.43420 0.00000 0.00000 -0.00004 -0.00004 1.43416 A71 1.58240 -0.00002 0.00000 -0.00076 -0.00076 1.58164 A72 1.49139 0.00001 0.00000 0.00013 0.00013 1.49152 A73 2.14089 0.00000 0.00000 -0.00054 -0.00054 2.14035 A74 2.07654 0.00001 0.00000 0.00021 0.00021 2.07675 A75 2.07467 -0.00001 0.00000 0.00029 0.00029 2.07496 A76 1.98621 0.00000 0.00000 0.00020 0.00020 1.98641 D1 -0.31894 0.00005 0.00000 0.00210 0.00210 -0.31684 D2 -3.10571 0.00004 0.00000 0.00158 0.00158 -3.10413 D3 -2.34473 0.00006 0.00000 0.00259 0.00259 -2.34214 D4 -2.87127 -0.00001 0.00000 -0.00027 -0.00027 -2.87155 D5 0.62514 -0.00002 0.00000 -0.00080 -0.00080 0.62434 D6 1.38612 -0.00001 0.00000 0.00021 0.00021 1.38634 D7 2.02450 -0.00001 0.00000 -0.00022 -0.00022 2.02427 D8 -0.76227 -0.00002 0.00000 -0.00075 -0.00075 -0.76302 D9 -0.00129 0.00000 0.00000 0.00026 0.00026 -0.00103 D10 1.61009 0.00000 0.00000 0.00048 0.00048 1.61057 D11 -1.17668 -0.00001 0.00000 -0.00005 -0.00005 -1.17673 D12 -0.41570 0.00001 0.00000 0.00097 0.00097 -0.41473 D13 1.17140 -0.00001 0.00000 0.00002 0.00002 1.17143 D14 -1.61536 -0.00002 0.00000 -0.00050 -0.00050 -1.61587 D15 -0.85438 0.00000 0.00000 0.00051 0.00051 -0.85387 D16 0.39393 0.00001 0.00000 0.00023 0.00023 0.39415 D17 2.14618 0.00000 0.00000 -0.00035 -0.00035 2.14583 D18 0.00249 0.00000 0.00000 -0.00051 -0.00051 0.00198 D19 2.55114 0.00001 0.00000 -0.00052 -0.00052 2.55062 D20 -1.97979 0.00000 0.00000 -0.00110 -0.00110 -1.98089 D21 2.15970 0.00000 0.00000 -0.00126 -0.00126 2.15845 D22 -1.69964 -0.00001 0.00000 -0.00049 -0.00049 -1.70013 D23 0.05262 -0.00002 0.00000 -0.00107 -0.00107 0.05155 D24 -2.09107 -0.00002 0.00000 -0.00122 -0.00122 -2.09230 D25 3.09567 0.00002 0.00000 0.00088 0.00088 3.09655 D26 -1.43526 0.00001 0.00000 0.00030 0.00030 -1.43496 D27 2.70423 0.00001 0.00000 0.00014 0.00014 2.70438 D28 2.06779 0.00001 0.00000 0.00078 0.00078 2.06857 D29 -2.46314 0.00000 0.00000 0.00020 0.00020 -2.46294 D30 1.67635 0.00000 0.00000 0.00005 0.00005 1.67640 D31 3.10096 0.00002 0.00000 0.00035 0.00035 3.10131 D32 -0.62849 0.00003 0.00000 0.00166 0.00166 -0.62684 D33 0.76196 0.00001 0.00000 0.00079 0.00079 0.76275 D34 1.17027 0.00002 0.00000 0.00127 0.00127 1.17154 D35 1.61444 0.00002 0.00000 0.00063 0.00063 1.61507 D36 0.31420 0.00000 0.00000 -0.00015 -0.00015 0.31405 D37 2.86794 0.00002 0.00000 0.00116 0.00116 2.86909 D38 -2.02479 0.00000 0.00000 0.00028 0.00028 -2.02451 D39 -1.61649 0.00001 0.00000 0.00077 0.00077 -1.61572 D40 -1.17231 0.00001 0.00000 0.00012 0.00012 -1.17219 D41 2.33774 0.00000 0.00000 -0.00023 -0.00023 2.33751 D42 -1.39171 0.00002 0.00000 0.00108 0.00108 -1.39064 D43 -0.00126 0.00000 0.00000 0.00020 0.00020 -0.00106 D44 0.40705 0.00001 0.00000 0.00069 0.00069 0.40774 D45 0.85122 0.00000 0.00000 0.00005 0.00005 0.85127 D46 -1.43534 0.00001 0.00000 0.00041 0.00041 -1.43493 D47 -2.46317 0.00000 0.00000 0.00027 0.00027 -2.46290 D48 2.14633 0.00000 0.00000 -0.00035 -0.00035 2.14598 D49 -1.98000 0.00000 0.00000 -0.00093 -0.00093 -1.98092 D50 0.05271 -0.00003 0.00000 -0.00099 -0.00099 0.05172 D51 2.70394 0.00002 0.00000 0.00037 0.00037 2.70431 D52 1.67611 0.00000 0.00000 0.00023 0.00023 1.67634 D53 0.00243 0.00000 0.00000 -0.00039 -0.00039 0.00203 D54 2.15928 0.00000 0.00000 -0.00097 -0.00097 2.15831 D55 -2.09119 -0.00002 0.00000 -0.00103 -0.00103 -2.09223 D56 3.09540 0.00002 0.00000 0.00105 0.00105 3.09646 D57 2.06757 0.00001 0.00000 0.00091 0.00091 2.06849 D58 0.39389 0.00001 0.00000 0.00029 0.00029 0.39418 D59 2.55075 0.00001 0.00000 -0.00028 -0.00028 2.55047 D60 -1.69973 -0.00001 0.00000 -0.00035 -0.00035 -1.70008 D61 -2.70661 0.00001 0.00000 0.00042 0.00042 -2.70619 D62 -1.67783 0.00001 0.00000 0.00022 0.00022 -1.67761 D63 0.00249 0.00000 0.00000 -0.00051 -0.00051 0.00198 D64 -2.15229 0.00000 0.00000 -0.00040 -0.00040 -2.15269 D65 2.09651 0.00000 0.00000 -0.00005 -0.00005 2.09646 D66 1.43233 0.00001 0.00000 0.00057 0.00057 1.43290 D67 2.46110 0.00000 0.00000 0.00037 0.00037 2.46147 D68 -2.14176 0.00000 0.00000 -0.00035 -0.00035 -2.14212 D69 1.98665 0.00000 0.00000 -0.00025 -0.00025 1.98640 D70 -0.04774 0.00000 0.00000 0.00011 0.00011 -0.04764 D71 -3.10305 0.00001 0.00000 0.00067 0.00067 -3.10238 D72 -2.07427 0.00001 0.00000 0.00046 0.00046 -2.07381 D73 -0.39395 0.00000 0.00000 -0.00026 -0.00026 -0.39422 D74 -2.54873 0.00000 0.00000 -0.00016 -0.00016 -2.54889 D75 1.70007 0.00000 0.00000 0.00020 0.00020 1.70026 D76 -0.39399 0.00000 0.00000 -0.00019 -0.00019 -0.39419 D77 0.00243 0.00000 0.00000 -0.00039 -0.00039 0.00203 D78 -2.14164 0.00000 0.00000 -0.00035 -0.00035 -2.14199 D79 -2.54883 0.00000 0.00000 -0.00009 -0.00009 -2.54892 D80 -2.15241 0.00001 0.00000 -0.00029 -0.00029 -2.15270 D81 1.98671 0.00000 0.00000 -0.00025 -0.00025 1.98646 D82 1.70002 0.00000 0.00000 0.00027 0.00027 1.70029 D83 2.09644 0.00000 0.00000 0.00007 0.00007 2.09651 D84 -0.04762 0.00000 0.00000 0.00011 0.00011 -0.04751 D85 -3.10312 0.00001 0.00000 0.00073 0.00073 -3.10239 D86 -2.70670 0.00001 0.00000 0.00053 0.00053 -2.70617 D87 1.43242 0.00001 0.00000 0.00057 0.00057 1.43300 D88 -2.07433 0.00001 0.00000 0.00051 0.00051 -2.07382 D89 -1.67791 0.00001 0.00000 0.00031 0.00031 -1.67760 D90 2.46121 0.00000 0.00000 0.00035 0.00035 2.46156 D91 -0.00126 0.00000 0.00000 0.00020 0.00020 -0.00106 D92 2.02417 0.00000 0.00000 -0.00014 -0.00014 2.02403 D93 -0.76223 -0.00002 0.00000 -0.00087 -0.00087 -0.76310 D94 -0.41579 0.00001 0.00000 0.00097 0.00097 -0.41482 D95 1.60964 0.00000 0.00000 0.00063 0.00063 1.61027 D96 -1.17676 -0.00001 0.00000 -0.00010 -0.00010 -1.17686 D97 -0.85435 0.00000 0.00000 0.00043 0.00043 -0.85392 D98 1.17108 0.00000 0.00000 0.00009 0.00009 1.17116 D99 -1.61532 -0.00002 0.00000 -0.00065 -0.00065 -1.61597 D100 -2.34403 0.00005 0.00000 0.00222 0.00222 -2.34181 D101 -0.31860 0.00004 0.00000 0.00187 0.00187 -0.31673 D102 -3.10500 0.00003 0.00000 0.00114 0.00114 -3.10386 D103 1.38646 -0.00001 0.00000 0.00010 0.00010 1.38656 D104 -2.87130 -0.00001 0.00000 -0.00024 -0.00024 -2.87155 D105 0.62549 -0.00002 0.00000 -0.00098 -0.00098 0.62451 D106 -0.00129 0.00000 0.00000 0.00026 0.00026 -0.00103 D107 0.40705 0.00001 0.00000 0.00073 0.00073 0.40778 D108 0.85120 0.00000 0.00000 0.00010 0.00010 0.85130 D109 2.33764 0.00000 0.00000 -0.00018 -0.00018 2.33746 D110 -1.39184 0.00002 0.00000 0.00117 0.00117 -1.39068 D111 0.76196 0.00002 0.00000 0.00089 0.00089 0.76284 D112 1.17030 0.00002 0.00000 0.00135 0.00135 1.17165 D113 1.61445 0.00002 0.00000 0.00072 0.00072 1.61517 D114 3.10089 0.00002 0.00000 0.00044 0.00044 3.10133 D115 -0.62860 0.00003 0.00000 0.00179 0.00179 -0.62681 D116 -2.02443 0.00000 0.00000 0.00017 0.00017 -2.02426 D117 -1.61608 0.00001 0.00000 0.00063 0.00063 -1.61545 D118 -1.17193 0.00000 0.00000 0.00000 0.00000 -1.17193 D119 0.31450 0.00000 0.00000 -0.00027 -0.00027 0.31423 D120 2.86821 0.00002 0.00000 0.00107 0.00107 2.86928 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-9.424857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981759 1.206166 -0.240298 2 6 0 -1.407737 0.000551 0.303000 3 1 0 -1.781969 0.001744 1.311664 4 1 0 -1.298537 2.126233 0.218913 5 1 0 -0.845737 1.276393 -1.303581 6 6 0 -0.981859 -1.206246 -0.237708 7 1 0 -1.296721 -2.125139 0.225242 8 1 0 -0.847925 -1.279956 -1.301015 9 6 0 0.981591 1.206384 0.240382 10 6 0 1.407746 0.000854 -0.302971 11 1 0 1.781740 0.002133 -1.311726 12 1 0 1.297955 2.126505 -0.219007 13 1 0 0.845795 1.276637 1.303688 14 6 0 0.982158 -1.206041 0.237743 15 1 0 1.297181 -2.124851 -0.225262 16 1 0 0.848306 -1.279816 1.301057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389294 0.000000 3 H 2.121215 1.075850 0.000000 4 H 1.075986 2.130145 2.437470 0.000000 5 H 1.074245 2.127138 3.056266 1.801455 0.000000 6 C 2.412414 1.389280 2.121313 3.378491 2.705201 7 H 3.378390 2.130007 2.437090 4.251376 3.756475 8 H 2.706258 2.127429 3.056351 3.757040 2.556351 9 C 2.021335 2.677096 3.199385 2.458773 2.393292 10 C 2.677020 2.879956 3.575098 3.480454 2.776041 11 H 3.199152 3.574928 4.425177 4.042618 2.920178 12 H 2.458571 3.480365 4.042708 2.633163 2.548413 13 H 2.393494 2.776361 2.920712 2.548865 3.107914 14 C 3.147099 2.678007 3.201945 4.038066 3.446645 15 H 4.036021 3.480370 4.045456 5.000675 4.162130 16 H 3.450364 2.779422 2.925894 4.169069 4.023447 6 7 8 9 10 6 C 0.000000 7 H 1.076022 0.000000 8 H 1.074241 1.801448 0.000000 9 C 3.147140 4.036084 3.450350 0.000000 10 C 2.677978 3.480373 2.779319 1.389295 0.000000 11 H 3.201746 4.045303 2.925578 2.121201 1.075853 12 H 4.037962 5.000617 4.168875 1.075986 2.130139 13 H 3.446873 4.162391 4.023597 1.074242 2.127149 14 C 2.020747 2.457272 2.392163 2.412427 1.389278 15 H 2.457237 2.632732 2.544125 3.378394 2.129997 16 H 2.392220 2.544226 3.106119 2.706286 2.127439 11 12 13 14 15 11 H 0.000000 12 H 2.437424 0.000000 13 H 3.056263 1.801478 0.000000 14 C 2.121290 3.378492 2.705277 0.000000 15 H 2.437060 4.251360 3.756535 1.076022 0.000000 16 H 3.056358 3.757100 2.556455 1.074242 1.801450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977006 1.206179 0.257975 2 6 0 1.412988 0.000669 -0.277564 3 1 0 1.805335 0.001959 -1.279321 4 1 0 1.301791 2.126324 -0.195449 5 1 0 0.821829 1.276365 1.318634 6 6 0 0.977720 -1.206233 0.255376 7 1 0 1.301088 -2.125047 -0.201830 8 1 0 0.824663 -1.279983 1.316097 9 6 0 -0.977363 1.205940 -0.258006 10 6 0 -1.412957 0.000306 0.277573 11 1 0 -1.805069 0.001489 1.279425 12 1 0 -1.302171 2.125983 0.195611 13 1 0 -0.822445 1.276235 -1.318693 14 6 0 -0.977411 -1.206485 -0.255389 15 1 0 -1.300511 -2.125372 0.201859 16 1 0 -0.824402 -1.280218 -1.316119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907018 4.0313053 2.4706367 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 231.7320304313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619321513 A.U. after 9 cycles Convg = 0.9111D-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 -0.000063801 -0.000060374 -0.000011122 2 6 0.000134696 0.000052790 0.000022584 3 1 0.000017793 -0.000006147 0.000007379 4 1 0.000080387 0.000014081 0.000037715 5 1 0.000047254 0.000022946 0.000010267 6 6 0.000039220 -0.000062073 -0.000029436 7 1 -0.000009655 0.000006386 -0.000031231 8 1 0.000024619 0.000030343 -0.000000348 9 6 0.000058273 -0.000058398 -0.000000482 10 6 -0.000137281 0.000054669 -0.000025283 11 1 -0.000013458 -0.000005945 -0.000004870 12 1 -0.000067391 0.000013559 -0.000028810 13 1 -0.000058685 0.000023526 -0.000009702 14 6 -0.000035520 -0.000062716 0.000031366 15 1 0.000008957 0.000005679 0.000031919 16 1 -0.000025407 0.000031673 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137281 RMS 0.000045105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033017 RMS 0.000010367 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02371 0.00837 0.01197 0.01408 0.02480 Eigenvalues --- 0.02768 0.03183 0.03442 0.03554 0.04012 Eigenvalues --- 0.04070 0.04517 0.04621 0.04774 0.05657 Eigenvalues --- 0.06009 0.06144 0.06366 0.06394 0.06511 Eigenvalues --- 0.07076 0.07197 0.07262 0.07920 0.08083 Eigenvalues --- 0.08740 0.08927 0.12558 0.26145 0.26289 Eigenvalues --- 0.27534 0.27869 0.28050 0.28274 0.28288 Eigenvalues --- 0.29164 0.32773 0.32952 0.35192 0.36255 Eigenvalues --- 0.36486 0.36490 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R12 R20 1 0.33610 -0.29661 0.22851 0.22529 -0.21775 R18 R7 R13 R10 R5 1 -0.21742 0.15892 0.15845 0.14291 0.14290 RFO step: Lambda0=1.108524987D-08 Lambda=-6.91699418D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032776 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62538 -0.00002 0.00000 -0.00013 -0.00013 2.62526 R2 2.03332 0.00001 0.00000 -0.00001 -0.00001 2.03331 R3 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R4 3.81977 -0.00001 0.00000 0.00009 0.00009 3.81986 R5 5.05883 -0.00003 0.00000 -0.00003 -0.00003 5.05880 R6 4.64603 -0.00002 0.00000 -0.00115 -0.00115 4.64488 R7 4.52305 -0.00002 0.00000 -0.00033 -0.00032 4.52272 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62536 0.00002 0.00000 -0.00002 -0.00002 2.62534 R10 5.05898 -0.00003 0.00000 -0.00007 -0.00007 5.05891 R11 5.06070 -0.00002 0.00000 -0.00026 -0.00026 5.06044 R12 4.64641 -0.00003 0.00000 -0.00137 -0.00137 4.64504 R13 4.52267 -0.00002 0.00000 -0.00025 -0.00025 4.52242 R14 2.03339 0.00000 0.00000 -0.00002 -0.00002 2.03337 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 5.06064 -0.00002 0.00000 -0.00030 -0.00030 5.06034 R17 3.81866 -0.00002 0.00000 0.00059 0.00059 3.81925 R18 4.64351 -0.00001 0.00000 0.00057 0.00057 4.64407 R19 4.52064 -0.00001 0.00000 0.00049 0.00049 4.52113 R20 4.64357 -0.00001 0.00000 0.00056 0.00056 4.64413 R21 4.52053 -0.00001 0.00000 0.00050 0.00050 4.52103 R22 2.62539 -0.00003 0.00000 -0.00013 -0.00013 2.62526 R23 2.03332 0.00001 0.00000 -0.00001 -0.00001 2.03331 R24 2.03002 0.00001 0.00000 -0.00001 -0.00001 2.03002 R25 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R26 2.62536 0.00002 0.00000 -0.00002 -0.00002 2.62533 R27 2.03339 0.00000 0.00000 -0.00002 -0.00002 2.03337 R28 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07701 0.00001 0.00000 0.00013 0.00013 2.07715 A2 2.07444 0.00001 0.00000 0.00033 0.00033 2.07477 A3 1.46271 -0.00001 0.00000 -0.00022 -0.00022 1.46249 A4 2.22153 0.00000 0.00000 0.00014 0.00014 2.22167 A5 1.57820 0.00000 0.00000 0.00024 0.00024 1.57844 A6 1.98647 0.00000 0.00000 0.00015 0.00015 1.98661 A7 2.28866 -0.00002 0.00000 -0.00092 -0.00092 2.28774 A8 1.51997 -0.00002 0.00000 -0.00062 -0.00062 1.51935 A9 1.49504 -0.00002 0.00000 -0.00118 -0.00118 1.49386 A10 1.46383 0.00000 0.00000 0.00021 0.00021 1.46405 A11 1.43709 -0.00001 0.00000 -0.00060 -0.00060 1.43649 A12 2.14110 0.00000 0.00000 -0.00021 -0.00021 2.14089 A13 0.85142 0.00000 0.00000 0.00010 0.00010 0.85152 A14 0.85901 0.00000 0.00000 0.00007 0.00007 0.85908 A15 0.76033 0.00001 0.00000 0.00016 0.00016 0.76049 A16 2.06273 0.00000 0.00000 -0.00003 -0.00003 2.06270 A17 2.10321 0.00001 0.00000 0.00011 0.00011 2.10332 A18 1.67884 0.00002 0.00000 0.00025 0.00025 1.67908 A19 2.06291 -0.00001 0.00000 -0.00004 -0.00004 2.06287 A20 1.90910 0.00000 0.00000 -0.00001 -0.00001 1.90909 A21 1.91110 -0.00001 0.00000 -0.00045 -0.00045 1.91065 A22 1.67957 0.00001 0.00000 0.00011 0.00011 1.67969 A23 0.93463 0.00001 0.00000 0.00002 0.00002 0.93465 A24 2.07676 0.00001 0.00000 0.00006 0.00006 2.07683 A25 2.07494 -0.00001 0.00000 0.00007 0.00007 2.07502 A26 1.46206 -0.00002 0.00000 -0.00014 -0.00014 1.46192 A27 2.22317 -0.00001 0.00000 -0.00044 -0.00044 2.22273 A28 1.58168 -0.00001 0.00000 -0.00061 -0.00061 1.58108 A29 1.98641 0.00000 0.00000 0.00008 0.00008 1.98649 A30 2.28699 0.00001 0.00000 0.00012 0.00012 2.28711 A31 1.52075 0.00000 0.00000 -0.00014 -0.00014 1.52060 A32 1.49157 0.00001 0.00000 0.00028 0.00028 1.49185 A33 1.46616 0.00000 0.00000 -0.00036 -0.00036 1.46580 A34 1.43410 0.00001 0.00000 0.00025 0.00025 1.43434 A35 2.14028 0.00001 0.00000 -0.00002 -0.00002 2.14026 A36 0.85134 0.00001 0.00000 0.00001 0.00001 0.85135 A37 0.85909 0.00000 0.00000 0.00001 0.00001 0.85910 A38 0.76074 0.00000 0.00000 -0.00007 -0.00007 0.76067 A39 0.85138 0.00001 0.00000 0.00012 0.00012 0.85149 A40 0.85902 0.00000 0.00000 0.00008 0.00008 0.85910 A41 1.46266 -0.00001 0.00000 -0.00021 -0.00021 1.46245 A42 2.28840 -0.00001 0.00000 -0.00078 -0.00078 2.28762 A43 1.46408 0.00000 0.00000 0.00014 0.00014 1.46421 A44 0.76031 0.00001 0.00000 0.00018 0.00018 0.76049 A45 2.22140 0.00000 0.00000 0.00020 0.00020 2.22159 A46 1.51979 -0.00002 0.00000 -0.00051 -0.00051 1.51928 A47 1.43735 -0.00002 0.00000 -0.00067 -0.00067 1.43668 A48 1.57808 0.00000 0.00000 0.00029 0.00029 1.57837 A49 1.49477 -0.00002 0.00000 -0.00104 -0.00104 1.49373 A50 2.14138 -0.00001 0.00000 -0.00027 -0.00027 2.14111 A51 2.07700 0.00001 0.00000 0.00016 0.00016 2.07716 A52 2.07446 0.00001 0.00000 0.00028 0.00028 2.07474 A53 1.98651 0.00000 0.00000 0.00011 0.00011 1.98662 A54 0.93465 0.00001 0.00000 0.00004 0.00004 0.93468 A55 1.90891 0.00000 0.00000 0.00006 0.00006 1.90897 A56 1.67960 0.00001 0.00000 0.00013 0.00013 1.67973 A57 1.67889 0.00001 0.00000 0.00023 0.00023 1.67913 A58 1.91089 -0.00001 0.00000 -0.00038 -0.00038 1.91051 A59 2.06270 0.00000 0.00000 0.00002 0.00002 2.06272 A60 2.10323 0.00001 0.00000 0.00007 0.00007 2.10330 A61 2.06287 -0.00001 0.00000 -0.00001 -0.00001 2.06286 A62 0.85133 0.00001 0.00000 0.00000 0.00000 0.85133 A63 0.85908 0.00000 0.00000 0.00001 0.00001 0.85910 A64 1.46204 -0.00002 0.00000 -0.00015 -0.00015 1.46188 A65 2.28694 0.00001 0.00000 0.00012 0.00012 2.28706 A66 1.46623 0.00000 0.00000 -0.00037 -0.00037 1.46586 A67 0.76075 0.00000 0.00000 -0.00007 -0.00007 0.76067 A68 2.22314 -0.00001 0.00000 -0.00046 -0.00046 2.22268 A69 1.52071 0.00000 0.00000 -0.00014 -0.00014 1.52058 A70 1.43416 0.00001 0.00000 0.00024 0.00024 1.43441 A71 1.58164 -0.00001 0.00000 -0.00062 -0.00062 1.58102 A72 1.49152 0.00001 0.00000 0.00029 0.00029 1.49181 A73 2.14035 0.00001 0.00000 -0.00002 -0.00002 2.14033 A74 2.07675 0.00001 0.00000 0.00009 0.00009 2.07683 A75 2.07496 -0.00001 0.00000 0.00006 0.00006 2.07502 A76 1.98641 0.00001 0.00000 0.00009 0.00009 1.98650 D1 -0.31684 0.00002 0.00000 0.00107 0.00107 -0.31577 D2 -3.10413 0.00001 0.00000 0.00094 0.00094 -3.10319 D3 -2.34214 0.00002 0.00000 0.00146 0.00146 -2.34068 D4 -2.87155 -0.00001 0.00000 -0.00009 -0.00009 -2.87164 D5 0.62434 -0.00001 0.00000 -0.00022 -0.00022 0.62413 D6 1.38634 -0.00001 0.00000 0.00030 0.00030 1.38664 D7 2.02427 0.00000 0.00000 -0.00014 -0.00014 2.02414 D8 -0.76302 -0.00001 0.00000 -0.00027 -0.00027 -0.76329 D9 -0.00103 0.00000 0.00000 0.00025 0.00025 -0.00077 D10 1.61057 0.00000 0.00000 0.00038 0.00038 1.61095 D11 -1.17673 0.00000 0.00000 0.00025 0.00025 -1.17648 D12 -0.41473 0.00001 0.00000 0.00077 0.00077 -0.41396 D13 1.17143 0.00000 0.00000 -0.00015 -0.00015 1.17128 D14 -1.61587 -0.00001 0.00000 -0.00028 -0.00028 -1.61615 D15 -0.85387 0.00000 0.00000 0.00024 0.00024 -0.85363 D16 0.39415 0.00000 0.00000 0.00010 0.00010 0.39425 D17 2.14583 0.00000 0.00000 -0.00042 -0.00042 2.14541 D18 0.00198 0.00000 0.00000 -0.00049 -0.00049 0.00149 D19 2.55062 0.00001 0.00000 -0.00034 -0.00034 2.55028 D20 -1.98089 0.00000 0.00000 -0.00086 -0.00086 -1.98175 D21 2.15845 0.00000 0.00000 -0.00093 -0.00093 2.15751 D22 -1.70013 -0.00001 0.00000 -0.00024 -0.00024 -1.70036 D23 0.05155 -0.00001 0.00000 -0.00075 -0.00075 0.05079 D24 -2.09230 -0.00001 0.00000 -0.00083 -0.00083 -2.09313 D25 3.09655 0.00001 0.00000 0.00074 0.00074 3.09729 D26 -1.43496 0.00001 0.00000 0.00023 0.00023 -1.43473 D27 2.70438 0.00001 0.00000 0.00015 0.00015 2.70453 D28 2.06857 0.00001 0.00000 0.00060 0.00060 2.06918 D29 -2.46294 0.00000 0.00000 0.00009 0.00009 -2.46285 D30 1.67640 0.00000 0.00000 0.00001 0.00001 1.67641 D31 3.10131 0.00001 0.00000 0.00038 0.00038 3.10170 D32 -0.62684 0.00002 0.00000 0.00082 0.00082 -0.62602 D33 0.76275 0.00001 0.00000 0.00031 0.00031 0.76306 D34 1.17154 0.00001 0.00000 0.00092 0.00092 1.17246 D35 1.61507 0.00001 0.00000 0.00040 0.00040 1.61547 D36 0.31405 0.00001 0.00000 0.00025 0.00025 0.31431 D37 2.86909 0.00001 0.00000 0.00069 0.00069 2.86978 D38 -2.02451 0.00000 0.00000 0.00018 0.00018 -2.02433 D39 -1.61572 0.00001 0.00000 0.00079 0.00079 -1.61493 D40 -1.17219 0.00000 0.00000 0.00027 0.00027 -1.17192 D41 2.33751 0.00001 0.00000 0.00030 0.00030 2.33781 D42 -1.39064 0.00001 0.00000 0.00073 0.00073 -1.38990 D43 -0.00106 0.00000 0.00000 0.00022 0.00022 -0.00083 D44 0.40774 0.00001 0.00000 0.00084 0.00084 0.40857 D45 0.85127 0.00000 0.00000 0.00031 0.00031 0.85158 D46 -1.43493 0.00001 0.00000 0.00029 0.00029 -1.43464 D47 -2.46290 0.00000 0.00000 0.00013 0.00013 -2.46277 D48 2.14598 0.00000 0.00000 -0.00042 -0.00042 2.14556 D49 -1.98092 0.00000 0.00000 -0.00075 -0.00075 -1.98168 D50 0.05172 -0.00001 0.00000 -0.00072 -0.00072 0.05100 D51 2.70431 0.00001 0.00000 0.00029 0.00029 2.70459 D52 1.67634 0.00000 0.00000 0.00013 0.00013 1.67646 D53 0.00203 0.00000 0.00000 -0.00043 -0.00043 0.00160 D54 2.15831 0.00000 0.00000 -0.00076 -0.00076 2.15756 D55 -2.09223 -0.00001 0.00000 -0.00073 -0.00073 -2.09296 D56 3.09646 0.00001 0.00000 0.00085 0.00085 3.09731 D57 2.06849 0.00001 0.00000 0.00069 0.00069 2.06918 D58 0.39418 0.00000 0.00000 0.00013 0.00013 0.39432 D59 2.55047 0.00001 0.00000 -0.00019 -0.00019 2.55027 D60 -1.70008 -0.00001 0.00000 -0.00016 -0.00016 -1.70024 D61 -2.70619 0.00001 0.00000 0.00031 0.00031 -2.70587 D62 -1.67761 0.00000 0.00000 0.00020 0.00020 -1.67741 D63 0.00198 0.00000 0.00000 -0.00049 -0.00049 0.00149 D64 -2.15269 0.00000 0.00000 -0.00052 -0.00052 -2.15321 D65 2.09646 -0.00001 0.00000 -0.00033 -0.00033 2.09613 D66 1.43290 0.00001 0.00000 0.00038 0.00038 1.43329 D67 2.46147 0.00000 0.00000 0.00027 0.00027 2.46175 D68 -2.14212 0.00000 0.00000 -0.00042 -0.00042 -2.14254 D69 1.98640 0.00000 0.00000 -0.00044 -0.00044 1.98595 D70 -0.04764 -0.00001 0.00000 -0.00026 -0.00026 -0.04790 D71 -3.10238 0.00001 0.00000 0.00069 0.00069 -3.10170 D72 -2.07381 0.00001 0.00000 0.00058 0.00058 -2.07323 D73 -0.39422 0.00000 0.00000 -0.00011 -0.00011 -0.39433 D74 -2.54889 0.00000 0.00000 -0.00014 -0.00014 -2.54903 D75 1.70026 0.00000 0.00000 0.00004 0.00004 1.70031 D76 -0.39419 0.00000 0.00000 -0.00008 -0.00008 -0.39426 D77 0.00203 0.00000 0.00000 -0.00043 -0.00043 0.00160 D78 -2.14199 0.00000 0.00000 -0.00043 -0.00043 -2.14242 D79 -2.54892 0.00000 0.00000 -0.00009 -0.00009 -2.54901 D80 -2.15270 0.00000 0.00000 -0.00044 -0.00044 -2.15314 D81 1.98646 0.00000 0.00000 -0.00044 -0.00044 1.98603 D82 1.70029 0.00000 0.00000 0.00009 0.00009 1.70038 D83 2.09651 -0.00001 0.00000 -0.00026 -0.00026 2.09625 D84 -0.04751 -0.00001 0.00000 -0.00026 -0.00026 -0.04777 D85 -3.10239 0.00001 0.00000 0.00073 0.00073 -3.10166 D86 -2.70617 0.00001 0.00000 0.00038 0.00038 -2.70579 D87 1.43300 0.00001 0.00000 0.00038 0.00038 1.43338 D88 -2.07382 0.00001 0.00000 0.00062 0.00062 -2.07320 D89 -1.67760 0.00000 0.00000 0.00026 0.00026 -1.67734 D90 2.46156 0.00000 0.00000 0.00027 0.00027 2.46183 D91 -0.00106 0.00000 0.00000 0.00022 0.00022 -0.00083 D92 2.02403 0.00000 0.00000 -0.00007 -0.00007 2.02395 D93 -0.76310 -0.00001 0.00000 -0.00033 -0.00033 -0.76343 D94 -0.41482 0.00001 0.00000 0.00078 0.00078 -0.41403 D95 1.61027 0.00000 0.00000 0.00049 0.00049 1.61075 D96 -1.17686 0.00000 0.00000 0.00023 0.00023 -1.17663 D97 -0.85392 0.00000 0.00000 0.00020 0.00020 -0.85372 D98 1.17116 0.00000 0.00000 -0.00009 -0.00009 1.17107 D99 -1.61597 -0.00001 0.00000 -0.00035 -0.00035 -1.61632 D100 -2.34181 0.00002 0.00000 0.00124 0.00124 -2.34057 D101 -0.31673 0.00002 0.00000 0.00094 0.00094 -0.31579 D102 -3.10386 0.00001 0.00000 0.00069 0.00069 -3.10317 D103 1.38656 -0.00001 0.00000 0.00021 0.00021 1.38676 D104 -2.87155 -0.00001 0.00000 -0.00009 -0.00009 -2.87164 D105 0.62451 -0.00002 0.00000 -0.00034 -0.00034 0.62416 D106 -0.00103 0.00000 0.00000 0.00026 0.00026 -0.00077 D107 0.40778 0.00001 0.00000 0.00085 0.00085 0.40864 D108 0.85130 0.00001 0.00000 0.00035 0.00035 0.85164 D109 2.33746 0.00001 0.00000 0.00033 0.00033 2.33779 D110 -1.39068 0.00001 0.00000 0.00079 0.00079 -1.38989 D111 0.76284 0.00001 0.00000 0.00036 0.00036 0.76320 D112 1.17165 0.00001 0.00000 0.00096 0.00096 1.17261 D113 1.61517 0.00001 0.00000 0.00045 0.00045 1.61561 D114 3.10133 0.00001 0.00000 0.00043 0.00043 3.10176 D115 -0.62681 0.00002 0.00000 0.00089 0.00089 -0.62592 D116 -2.02426 0.00000 0.00000 0.00010 0.00010 -2.02416 D117 -1.61545 0.00001 0.00000 0.00070 0.00070 -1.61475 D118 -1.17193 0.00000 0.00000 0.00019 0.00019 -1.17174 D119 0.31423 0.00001 0.00000 0.00017 0.00017 0.31440 D120 2.86928 0.00001 0.00000 0.00063 0.00063 2.86991 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-3.403281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981851 1.206141 -0.240122 2 6 0 -1.407593 0.000413 0.302937 3 1 0 -1.781633 0.001357 1.311673 4 1 0 -1.297743 2.126117 0.219867 5 1 0 -0.845858 1.276950 -1.303363 6 6 0 -0.981913 -1.206283 -0.238127 7 1 0 -1.296915 -2.125291 0.224475 8 1 0 -0.847542 -1.279642 -1.301403 9 6 0 0.981642 1.206343 0.240166 10 6 0 1.407575 0.000716 -0.302966 11 1 0 1.781444 0.001729 -1.311765 12 1 0 1.297247 2.126404 -0.219857 13 1 0 0.845824 1.277091 1.303432 14 6 0 0.982221 -1.206062 0.238163 15 1 0 1.297393 -2.125014 -0.224438 16 1 0 0.847928 -1.279420 1.301449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389226 0.000000 3 H 2.121137 1.075851 0.000000 4 H 1.075981 2.130161 2.437374 0.000000 5 H 1.074239 2.127273 3.056341 1.801531 0.000000 6 C 2.412424 1.389269 2.121279 3.378520 2.705491 7 H 3.378395 2.130030 2.437126 4.251411 3.756726 8 H 2.706191 2.127464 3.056411 3.757145 2.556593 9 C 2.021381 2.677061 3.199345 2.458047 2.393162 10 C 2.677004 2.879634 3.574647 3.479861 2.776243 11 H 3.199191 3.574524 4.424697 4.042316 2.920441 12 H 2.457963 3.479844 4.042389 2.631983 2.547245 13 H 2.393322 2.776470 2.920804 2.547517 3.107599 14 C 3.147230 2.677871 3.201433 4.037573 3.447249 15 H 4.036309 3.480304 4.044934 5.000426 4.163047 16 H 3.450006 2.778916 2.924908 4.167902 4.023553 6 7 8 9 10 6 C 0.000000 7 H 1.076013 0.000000 8 H 1.074240 1.801489 0.000000 9 C 3.147233 4.036317 3.449996 0.000000 10 C 2.677817 3.480283 2.778803 1.389225 0.000000 11 H 3.201270 4.044817 2.924651 2.121148 1.075851 12 H 4.037537 5.000402 4.167854 1.075983 2.130170 13 H 3.447343 4.163134 4.023622 1.074238 2.127254 14 C 2.021058 2.457566 2.392428 2.412406 1.389266 15 H 2.457538 2.632861 2.544652 3.378386 2.130032 16 H 2.392480 2.544743 3.106357 2.706145 2.127463 11 12 13 14 15 11 H 0.000000 12 H 2.437407 0.000000 13 H 3.056336 1.801534 0.000000 14 C 2.121272 3.378513 2.705449 0.000000 15 H 2.437134 4.251420 3.756676 1.076013 0.000000 16 H 3.056417 3.757112 2.556513 1.074240 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977253 1.206088 0.257702 2 6 0 1.412814 0.000413 -0.277631 3 1 0 1.804887 0.001404 -1.279496 4 1 0 1.301234 2.126104 -0.196547 5 1 0 0.822202 1.276879 1.318333 6 6 0 0.977644 -1.206335 0.255711 7 1 0 1.301004 -2.125305 -0.201166 8 1 0 0.824231 -1.279712 1.316406 9 6 0 -0.977309 1.206053 -0.257728 10 6 0 -1.412769 0.000374 0.277677 11 1 0 -1.804673 0.001340 1.279609 12 1 0 -1.301227 2.126074 0.196558 13 1 0 -0.822449 1.276818 -1.318387 14 6 0 -0.977631 -1.206353 -0.255733 15 1 0 -1.300939 -2.125343 0.201140 16 1 0 -0.824278 -1.279693 -1.316439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905327 4.0315510 2.4707551 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 231.7347232230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322004 A.U. after 8 cycles Convg = 0.4326D-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 0.000005021 -0.000022922 0.000026221 2 6 0.000068919 0.000026326 0.000008055 3 1 0.000014229 -0.000008163 0.000005940 4 1 0.000019006 0.000005797 0.000009817 5 1 0.000022886 0.000008647 0.000009146 6 6 0.000065484 -0.000042816 -0.000003573 7 1 -0.000004555 0.000003808 -0.000027371 8 1 0.000011488 0.000028153 0.000001455 9 6 -0.000001821 -0.000021411 -0.000031193 10 6 -0.000064101 0.000026407 -0.000002574 11 1 -0.000011897 -0.000006867 -0.000004675 12 1 -0.000015618 0.000003949 -0.000008449 13 1 -0.000033183 0.000009759 -0.000009092 14 6 -0.000067585 -0.000043333 0.000000588 15 1 0.000003935 0.000004019 0.000027230 16 1 -0.000012207 0.000028647 -0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068919 RMS 0.000025952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021070 RMS 0.000006228 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02323 0.00678 0.01046 0.01408 0.02376 Eigenvalues --- 0.02483 0.03181 0.03441 0.03538 0.03922 Eigenvalues --- 0.04072 0.04407 0.04619 0.04731 0.05548 Eigenvalues --- 0.06008 0.06144 0.06343 0.06393 0.06511 Eigenvalues --- 0.07061 0.07197 0.07256 0.07899 0.08084 Eigenvalues --- 0.08742 0.08926 0.12414 0.26146 0.26290 Eigenvalues --- 0.27505 0.27873 0.28028 0.28275 0.28283 Eigenvalues --- 0.29163 0.32772 0.32927 0.35192 0.36252 Eigenvalues --- 0.36486 0.36490 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R12 R20 1 0.34140 -0.28942 0.22230 0.21737 -0.21182 R18 R7 R13 R5 R10 1 -0.21137 0.16097 0.16064 0.14672 0.14660 RFO step: Lambda0=8.067878532D-09 Lambda=-4.84402397D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037421 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 -0.00001 0.00000 -0.00005 -0.00005 2.62521 R2 2.03331 0.00001 0.00000 0.00000 0.00000 2.03331 R3 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R4 3.81986 -0.00001 0.00000 -0.00103 -0.00103 3.81882 R5 5.05880 -0.00002 0.00000 -0.00063 -0.00063 5.05817 R6 4.64488 -0.00001 0.00000 -0.00165 -0.00165 4.64323 R7 4.52272 -0.00002 0.00000 -0.00119 -0.00119 4.52153 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62534 0.00001 0.00000 0.00001 0.00001 2.62535 R10 5.05891 -0.00002 0.00000 -0.00067 -0.00067 5.05824 R11 5.06044 -0.00002 0.00000 -0.00102 -0.00102 5.05943 R12 4.64504 -0.00001 0.00000 -0.00180 -0.00180 4.64323 R13 4.52242 -0.00002 0.00000 -0.00107 -0.00107 4.52135 R14 2.03337 0.00000 0.00000 -0.00002 -0.00002 2.03335 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 5.06034 -0.00002 0.00000 -0.00102 -0.00102 5.05932 R17 3.81925 -0.00002 0.00000 -0.00050 -0.00050 3.81874 R18 4.64407 -0.00001 0.00000 -0.00025 -0.00025 4.64383 R19 4.52113 -0.00001 0.00000 -0.00019 -0.00019 4.52094 R20 4.64413 -0.00001 0.00000 -0.00025 -0.00025 4.64388 R21 4.52103 -0.00001 0.00000 -0.00018 -0.00018 4.52086 R22 2.62526 -0.00001 0.00000 -0.00005 -0.00005 2.62521 R23 2.03331 0.00000 0.00000 0.00000 0.00000 2.03331 R24 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R25 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R26 2.62533 0.00001 0.00000 0.00001 0.00001 2.62535 R27 2.03337 0.00000 0.00000 -0.00002 -0.00002 2.03335 R28 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07715 0.00001 0.00000 0.00006 0.00006 2.07721 A2 2.07477 0.00000 0.00000 0.00015 0.00015 2.07492 A3 1.46249 0.00000 0.00000 -0.00018 -0.00018 1.46231 A4 2.22167 0.00000 0.00000 0.00032 0.00032 2.22199 A5 1.57844 0.00000 0.00000 0.00037 0.00037 1.57881 A6 1.98661 0.00000 0.00000 0.00005 0.00005 1.98667 A7 2.28774 0.00000 0.00000 -0.00050 -0.00050 2.28724 A8 1.51935 0.00000 0.00000 -0.00033 -0.00033 1.51903 A9 1.49386 0.00000 0.00000 -0.00089 -0.00089 1.49297 A10 1.46405 0.00000 0.00000 0.00029 0.00029 1.46433 A11 1.43649 -0.00001 0.00000 -0.00050 -0.00050 1.43599 A12 2.14089 0.00000 0.00000 -0.00001 -0.00001 2.14088 A13 0.85152 0.00000 0.00000 0.00020 0.00020 0.85172 A14 0.85908 0.00000 0.00000 0.00018 0.00018 0.85927 A15 0.76049 0.00000 0.00000 0.00026 0.00026 0.76074 A16 2.06270 0.00000 0.00000 0.00002 0.00002 2.06272 A17 2.10332 0.00001 0.00000 0.00001 0.00001 2.10333 A18 1.67908 0.00001 0.00000 0.00020 0.00020 1.67928 A19 2.06287 0.00000 0.00000 -0.00006 -0.00006 2.06281 A20 1.90909 0.00000 0.00000 0.00010 0.00010 1.90919 A21 1.91065 -0.00001 0.00000 -0.00047 -0.00047 1.91017 A22 1.67969 0.00000 0.00000 0.00003 0.00003 1.67971 A23 0.93465 0.00001 0.00000 0.00016 0.00016 0.93481 A24 2.07683 0.00000 0.00000 0.00003 0.00003 2.07686 A25 2.07502 -0.00001 0.00000 -0.00004 -0.00004 2.07497 A26 1.46192 -0.00001 0.00000 -0.00005 -0.00005 1.46187 A27 2.22273 -0.00001 0.00000 -0.00028 -0.00028 2.22245 A28 1.58108 -0.00001 0.00000 -0.00064 -0.00064 1.58044 A29 1.98649 0.00000 0.00000 0.00003 0.00003 1.98652 A30 2.28711 0.00001 0.00000 0.00031 0.00031 2.28742 A31 1.52060 0.00000 0.00000 -0.00016 -0.00016 1.52044 A32 1.49185 0.00001 0.00000 0.00043 0.00043 1.49228 A33 1.46580 0.00000 0.00000 -0.00033 -0.00033 1.46548 A34 1.43434 0.00001 0.00000 0.00046 0.00046 1.43480 A35 2.14026 0.00001 0.00000 0.00024 0.00024 2.14050 A36 0.85135 0.00001 0.00000 0.00014 0.00014 0.85149 A37 0.85910 0.00000 0.00000 0.00012 0.00012 0.85923 A38 0.76067 0.00000 0.00000 0.00004 0.00004 0.76071 A39 0.85149 0.00000 0.00000 0.00022 0.00022 0.85171 A40 0.85910 0.00000 0.00000 0.00019 0.00019 0.85929 A41 1.46245 0.00000 0.00000 -0.00016 -0.00016 1.46229 A42 2.28762 0.00000 0.00000 -0.00040 -0.00040 2.28723 A43 1.46421 0.00000 0.00000 0.00020 0.00020 1.46442 A44 0.76049 0.00000 0.00000 0.00027 0.00027 0.76076 A45 2.22159 0.00000 0.00000 0.00037 0.00037 2.22196 A46 1.51928 0.00000 0.00000 -0.00025 -0.00025 1.51903 A47 1.43668 -0.00001 0.00000 -0.00058 -0.00058 1.43610 A48 1.57837 0.00000 0.00000 0.00041 0.00041 1.57878 A49 1.49373 0.00000 0.00000 -0.00078 -0.00078 1.49295 A50 2.14111 0.00000 0.00000 -0.00010 -0.00010 2.14101 A51 2.07716 0.00000 0.00000 0.00008 0.00008 2.07724 A52 2.07474 0.00000 0.00000 0.00013 0.00013 2.07487 A53 1.98662 0.00000 0.00000 0.00003 0.00003 1.98665 A54 0.93468 0.00001 0.00000 0.00016 0.00016 0.93484 A55 1.90897 0.00000 0.00000 0.00016 0.00016 1.90913 A56 1.67973 0.00000 0.00000 0.00003 0.00003 1.67976 A57 1.67913 0.00001 0.00000 0.00018 0.00018 1.67931 A58 1.91051 0.00000 0.00000 -0.00041 -0.00041 1.91010 A59 2.06272 0.00000 0.00000 0.00004 0.00004 2.06276 A60 2.10330 0.00001 0.00000 -0.00001 -0.00001 2.10329 A61 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A62 0.85133 0.00001 0.00000 0.00014 0.00014 0.85147 A63 0.85910 0.00000 0.00000 0.00013 0.00013 0.85922 A64 1.46188 -0.00001 0.00000 -0.00005 -0.00005 1.46184 A65 2.28706 0.00001 0.00000 0.00031 0.00031 2.28737 A66 1.46586 0.00000 0.00000 -0.00034 -0.00034 1.46552 A67 0.76067 0.00000 0.00000 0.00004 0.00004 0.76071 A68 2.22268 0.00000 0.00000 -0.00028 -0.00028 2.22239 A69 1.52058 0.00000 0.00000 -0.00016 -0.00016 1.52042 A70 1.43441 0.00001 0.00000 0.00045 0.00045 1.43486 A71 1.58102 -0.00001 0.00000 -0.00063 -0.00063 1.58039 A72 1.49181 0.00001 0.00000 0.00044 0.00044 1.49224 A73 2.14033 0.00001 0.00000 0.00023 0.00023 2.14056 A74 2.07683 0.00000 0.00000 0.00005 0.00005 2.07688 A75 2.07502 -0.00001 0.00000 -0.00006 -0.00006 2.07496 A76 1.98650 0.00000 0.00000 0.00003 0.00003 1.98653 D1 -0.31577 0.00000 0.00000 0.00057 0.00057 -0.31520 D2 -3.10319 0.00000 0.00000 0.00068 0.00068 -3.10251 D3 -2.34068 0.00000 0.00000 0.00100 0.00100 -2.33967 D4 -2.87164 0.00000 0.00000 0.00006 0.00006 -2.87157 D5 0.62413 -0.00001 0.00000 0.00017 0.00017 0.62430 D6 1.38664 0.00000 0.00000 0.00050 0.00050 1.38714 D7 2.02414 0.00000 0.00000 -0.00013 -0.00013 2.02400 D8 -0.76329 0.00000 0.00000 -0.00002 -0.00002 -0.76331 D9 -0.00077 0.00000 0.00000 0.00030 0.00030 -0.00047 D10 1.61095 0.00000 0.00000 0.00041 0.00041 1.61136 D11 -1.17648 0.00000 0.00000 0.00052 0.00052 -1.17595 D12 -0.41396 0.00000 0.00000 0.00085 0.00085 -0.41311 D13 1.17128 0.00000 0.00000 -0.00024 -0.00025 1.17103 D14 -1.61615 -0.00001 0.00000 -0.00014 -0.00014 -1.61628 D15 -0.85363 0.00000 0.00000 0.00019 0.00019 -0.85344 D16 0.39425 0.00000 0.00000 0.00004 0.00004 0.39430 D17 2.14541 0.00000 0.00000 -0.00055 -0.00055 2.14486 D18 0.00149 0.00000 0.00000 -0.00058 -0.00058 0.00091 D19 2.55028 0.00000 0.00000 -0.00027 -0.00027 2.55001 D20 -1.98175 0.00000 0.00000 -0.00086 -0.00086 -1.98261 D21 2.15751 0.00000 0.00000 -0.00089 -0.00089 2.15662 D22 -1.70036 0.00000 0.00000 -0.00009 -0.00009 -1.70045 D23 0.05079 -0.00001 0.00000 -0.00068 -0.00068 0.05011 D24 -2.09313 0.00000 0.00000 -0.00071 -0.00071 -2.09384 D25 3.09729 0.00001 0.00000 0.00083 0.00083 3.09812 D26 -1.43473 0.00000 0.00000 0.00024 0.00024 -1.43450 D27 2.70453 0.00000 0.00000 0.00020 0.00020 2.70473 D28 2.06918 0.00000 0.00000 0.00065 0.00065 2.06983 D29 -2.46285 0.00000 0.00000 0.00006 0.00006 -2.46279 D30 1.67641 0.00000 0.00000 0.00003 0.00003 1.67644 D31 3.10170 0.00001 0.00000 0.00044 0.00044 3.10214 D32 -0.62602 0.00001 0.00000 0.00048 0.00048 -0.62553 D33 0.76306 0.00000 0.00000 0.00008 0.00008 0.76314 D34 1.17246 0.00001 0.00000 0.00090 0.00090 1.17336 D35 1.61547 0.00001 0.00000 0.00030 0.00030 1.61577 D36 0.31431 0.00001 0.00000 0.00054 0.00054 0.31484 D37 2.86978 0.00001 0.00000 0.00058 0.00058 2.87036 D38 -2.02433 0.00000 0.00000 0.00018 0.00018 -2.02416 D39 -1.61493 0.00001 0.00000 0.00099 0.00099 -1.61393 D40 -1.17192 0.00000 0.00000 0.00040 0.00040 -1.17152 D41 2.33781 0.00001 0.00000 0.00065 0.00065 2.33846 D42 -1.38990 0.00001 0.00000 0.00069 0.00069 -1.38921 D43 -0.00083 0.00000 0.00000 0.00029 0.00029 -0.00054 D44 0.40857 0.00001 0.00000 0.00111 0.00111 0.40968 D45 0.85158 0.00000 0.00000 0.00051 0.00051 0.85209 D46 -1.43464 0.00000 0.00000 0.00026 0.00026 -1.43438 D47 -2.46277 0.00000 0.00000 0.00008 0.00008 -2.46270 D48 2.14556 0.00000 0.00000 -0.00058 -0.00058 2.14498 D49 -1.98168 0.00000 0.00000 -0.00081 -0.00081 -1.98248 D50 0.05100 -0.00001 0.00000 -0.00070 -0.00070 0.05030 D51 2.70459 0.00000 0.00000 0.00027 0.00027 2.70487 D52 1.67646 0.00000 0.00000 0.00009 0.00009 1.67655 D53 0.00160 0.00000 0.00000 -0.00056 -0.00056 0.00104 D54 2.15756 0.00000 0.00000 -0.00079 -0.00079 2.15677 D55 -2.09296 0.00000 0.00000 -0.00069 -0.00069 -2.09364 D56 3.09731 0.00001 0.00000 0.00089 0.00089 3.09820 D57 2.06918 0.00001 0.00000 0.00071 0.00071 2.06988 D58 0.39432 0.00000 0.00000 0.00005 0.00005 0.39437 D59 2.55027 0.00000 0.00000 -0.00018 -0.00018 2.55010 D60 -1.70024 0.00000 0.00000 -0.00007 -0.00007 -1.70031 D61 -2.70587 0.00000 0.00000 0.00032 0.00032 -2.70555 D62 -1.67741 0.00000 0.00000 0.00025 0.00025 -1.67716 D63 0.00149 0.00000 0.00000 -0.00058 -0.00058 0.00091 D64 -2.15321 0.00000 0.00000 -0.00074 -0.00074 -2.15395 D65 2.09613 -0.00001 0.00000 -0.00057 -0.00057 2.09556 D66 1.43329 0.00000 0.00000 0.00038 0.00038 1.43366 D67 2.46175 0.00000 0.00000 0.00030 0.00030 2.46205 D68 -2.14254 0.00000 0.00000 -0.00052 -0.00052 -2.14306 D69 1.98595 0.00000 0.00000 -0.00069 -0.00069 1.98527 D70 -0.04790 -0.00001 0.00000 -0.00051 -0.00051 -0.04841 D71 -3.10170 0.00001 0.00000 0.00086 0.00086 -3.10083 D72 -2.07323 0.00001 0.00000 0.00079 0.00079 -2.07244 D73 -0.39433 0.00000 0.00000 -0.00004 -0.00004 -0.39437 D74 -2.54903 0.00000 0.00000 -0.00020 -0.00020 -2.54923 D75 1.70031 -0.00001 0.00000 -0.00003 -0.00003 1.70028 D76 -0.39426 0.00000 0.00000 -0.00003 -0.00003 -0.39429 D77 0.00160 0.00000 0.00000 -0.00056 -0.00056 0.00104 D78 -2.14242 0.00000 0.00000 -0.00055 -0.00055 -2.14296 D79 -2.54901 0.00000 0.00000 -0.00017 -0.00017 -2.54918 D80 -2.15314 0.00000 0.00000 -0.00070 -0.00070 -2.15384 D81 1.98603 0.00000 0.00000 -0.00069 -0.00069 1.98534 D82 1.70038 -0.00001 0.00000 0.00000 0.00000 1.70037 D83 2.09625 -0.00001 0.00000 -0.00054 -0.00054 2.09571 D84 -0.04777 -0.00001 0.00000 -0.00052 -0.00052 -0.04830 D85 -3.10166 0.00001 0.00000 0.00088 0.00088 -3.10077 D86 -2.70579 0.00000 0.00000 0.00035 0.00035 -2.70544 D87 1.43338 0.00000 0.00000 0.00036 0.00036 1.43374 D88 -2.07320 0.00001 0.00000 0.00081 0.00081 -2.07240 D89 -1.67734 0.00000 0.00000 0.00028 0.00028 -1.67706 D90 2.46183 0.00000 0.00000 0.00029 0.00029 2.46212 D91 -0.00083 0.00000 0.00000 0.00029 0.00029 -0.00054 D92 2.02395 0.00000 0.00000 -0.00007 -0.00007 2.02389 D93 -0.76343 0.00000 0.00000 -0.00003 -0.00003 -0.76346 D94 -0.41403 0.00000 0.00000 0.00087 0.00087 -0.41317 D95 1.61075 0.00000 0.00000 0.00051 0.00051 1.61126 D96 -1.17663 0.00000 0.00000 0.00054 0.00054 -1.17609 D97 -0.85372 0.00000 0.00000 0.00018 0.00018 -0.85354 D98 1.17107 0.00000 0.00000 -0.00018 -0.00018 1.17089 D99 -1.61632 0.00000 0.00000 -0.00014 -0.00014 -1.61646 D100 -2.34057 0.00000 0.00000 0.00085 0.00085 -2.33972 D101 -0.31579 0.00000 0.00000 0.00049 0.00049 -0.31529 D102 -3.10317 0.00000 0.00000 0.00053 0.00053 -3.10265 D103 1.38676 0.00000 0.00000 0.00040 0.00040 1.38717 D104 -2.87164 0.00000 0.00000 0.00005 0.00005 -2.87159 D105 0.62416 -0.00001 0.00000 0.00008 0.00008 0.62424 D106 -0.00077 0.00000 0.00000 0.00030 0.00030 -0.00047 D107 0.40864 0.00001 0.00000 0.00111 0.00111 0.40974 D108 0.85164 0.00000 0.00000 0.00052 0.00052 0.85216 D109 2.33779 0.00001 0.00000 0.00067 0.00067 2.33845 D110 -1.38989 0.00001 0.00000 0.00071 0.00071 -1.38918 D111 0.76320 0.00000 0.00000 0.00009 0.00009 0.76329 D112 1.17261 0.00001 0.00000 0.00089 0.00089 1.17350 D113 1.61561 0.00001 0.00000 0.00031 0.00031 1.61592 D114 3.10176 0.00001 0.00000 0.00045 0.00045 3.10221 D115 -0.62592 0.00001 0.00000 0.00050 0.00050 -0.62542 D116 -2.02416 0.00000 0.00000 0.00011 0.00011 -2.02405 D117 -1.61475 0.00001 0.00000 0.00091 0.00091 -1.61384 D118 -1.17174 0.00000 0.00000 0.00033 0.00033 -1.17142 D119 0.31440 0.00001 0.00000 0.00047 0.00047 0.31487 D120 2.86991 0.00001 0.00000 0.00052 0.00052 2.87043 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-2.381394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981665 1.206128 -0.239793 2 6 0 -1.407321 0.000248 0.302932 3 1 0 -1.781167 0.000844 1.311741 4 1 0 -1.296981 2.125980 0.220838 5 1 0 -0.845892 1.277465 -1.303023 6 6 0 -0.981675 -1.206287 -0.238535 7 1 0 -1.296930 -2.125454 0.223550 8 1 0 -0.846993 -1.279151 -1.301805 9 6 0 0.981433 1.206322 0.239808 10 6 0 1.407299 0.000551 -0.302988 11 1 0 1.781040 0.001208 -1.311835 12 1 0 1.296550 2.126273 -0.220765 13 1 0 0.845758 1.277549 1.303059 14 6 0 0.981986 -1.206058 0.238568 15 1 0 1.297414 -2.125184 -0.223482 16 1 0 0.847372 -1.278882 1.301850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389201 0.000000 3 H 2.121125 1.075851 0.000000 4 H 1.075980 2.130176 2.437357 0.000000 5 H 1.074235 2.127341 3.056386 1.801558 0.000000 6 C 2.412415 1.389276 2.121252 3.378527 2.705660 7 H 3.378390 2.130047 2.437168 4.251435 3.756824 8 H 2.706034 2.127443 3.056419 3.757107 2.556617 9 C 2.020835 2.676705 3.199090 2.457093 2.392594 10 C 2.676670 2.879102 3.574027 3.479221 2.776229 11 H 3.199007 3.573950 4.424078 4.042024 2.920561 12 H 2.457091 3.479248 4.042075 2.630859 2.545941 13 H 2.392690 2.776350 2.920751 2.546050 3.106982 14 C 3.146967 2.677333 3.200520 4.036891 3.447540 15 H 4.036348 3.479967 4.044078 5.000071 4.163795 16 H 3.449248 2.778066 2.923528 4.166525 4.023359 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074240 1.801494 0.000000 9 C 3.146949 4.036327 3.449245 0.000000 10 C 2.677276 3.479942 2.777968 1.389199 0.000000 11 H 3.200408 4.044008 2.923350 2.121147 1.075850 12 H 4.036903 5.000075 4.166574 1.075982 2.130193 13 H 3.447530 4.163758 4.023362 1.074236 2.127308 14 C 2.020791 2.457433 2.392334 2.412381 1.389273 15 H 2.457407 2.632577 2.545002 3.378375 2.130057 16 H 2.392377 2.545083 3.106428 2.705946 2.127433 11 12 13 14 15 11 H 0.000000 12 H 2.437430 0.000000 13 H 3.056381 1.801551 0.000000 14 C 2.121256 3.378516 2.705550 0.000000 15 H 2.437201 4.251458 3.756716 1.076001 0.000000 16 H 3.056421 3.757020 2.556432 1.074240 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977145 1.206054 0.257366 2 6 0 1.412542 0.000197 -0.277628 3 1 0 1.804430 0.000811 -1.279566 4 1 0 1.300623 2.125923 -0.197536 5 1 0 0.822310 1.277387 1.317988 6 6 0 0.977318 -1.206361 0.256120 7 1 0 1.300868 -2.125512 -0.200229 8 1 0 0.823582 -1.279229 1.316803 9 6 0 -0.977031 1.206132 -0.257385 10 6 0 -1.412498 0.000338 0.277688 11 1 0 -1.804282 0.000977 1.279665 12 1 0 -1.300416 2.126066 0.197456 13 1 0 -0.822302 1.277363 -1.318029 14 6 0 -0.977466 -1.206248 -0.256144 15 1 0 -1.301081 -2.125391 0.200176 16 1 0 -0.823789 -1.279068 -1.316838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905089 4.0330411 2.4713421 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 231.7512727717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322304 A.U. after 8 cycles Convg = 0.4851D-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 0.000028405 0.000003196 0.000032558 2 6 -0.000004249 0.000000837 0.000003796 3 1 0.000007785 -0.000005645 0.000003318 4 1 -0.000026363 -0.000000051 -0.000009029 5 1 -0.000004393 0.000001363 0.000003951 6 6 0.000045044 -0.000016548 0.000005279 7 1 0.000000630 -0.000003131 -0.000018272 8 1 0.000000172 0.000019759 0.000000368 9 6 -0.000022008 0.000004079 -0.000032977 10 6 0.000012146 -0.000000379 0.000005215 11 1 -0.000006771 -0.000004075 -0.000003116 12 1 0.000023749 -0.000002083 0.000005979 13 1 -0.000002370 0.000002928 -0.000004087 14 6 -0.000050277 -0.000017014 -0.000010633 15 1 -0.000000527 -0.000002406 0.000017865 16 1 -0.000000973 0.000019169 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050277 RMS 0.000015803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010519 RMS 0.000003250 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02310 0.00513 0.00894 0.01412 0.01859 Eigenvalues --- 0.02482 0.03183 0.03442 0.03544 0.03962 Eigenvalues --- 0.04072 0.04428 0.04620 0.04734 0.05523 Eigenvalues --- 0.06006 0.06144 0.06353 0.06395 0.06511 Eigenvalues --- 0.07049 0.07196 0.07256 0.07874 0.08085 Eigenvalues --- 0.08743 0.08925 0.12333 0.26144 0.26289 Eigenvalues --- 0.27491 0.27874 0.28019 0.28273 0.28277 Eigenvalues --- 0.29159 0.32770 0.32913 0.35190 0.36247 Eigenvalues --- 0.36486 0.36490 Eigenvectors required to have negative eigenvalues: R4 R17 R20 R18 R6 1 0.33022 -0.30216 -0.22165 -0.22132 0.21409 R12 R7 R13 R5 R10 1 0.20912 0.15086 0.15080 0.13551 0.13539 RFO step: Lambda0=3.152621443D-09 Lambda=-1.23640869D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017738 RMS(Int)= 0.00000004 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 2.62521 0.00000 0.00000 0.00005 0.00005 2.62526 R2 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R3 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R4 3.81882 0.00000 0.00000 -0.00084 -0.00084 3.81798 R5 5.05817 0.00000 0.00000 -0.00042 -0.00042 5.05775 R6 4.64323 0.00001 0.00000 -0.00062 -0.00062 4.64261 R7 4.52153 -0.00001 0.00000 -0.00077 -0.00077 4.52076 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R9 2.62535 0.00001 0.00000 0.00000 0.00000 2.62535 R10 5.05824 0.00000 0.00000 -0.00044 -0.00044 5.05780 R11 5.05943 -0.00001 0.00000 -0.00066 -0.00066 5.05876 R12 4.64323 0.00001 0.00000 -0.00063 -0.00063 4.64261 R13 4.52135 0.00000 0.00000 -0.00069 -0.00069 4.52065 R14 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 5.05932 0.00000 0.00000 -0.00063 -0.00063 5.05869 R17 3.81874 -0.00001 0.00000 -0.00056 -0.00056 3.81818 R18 4.64383 -0.00001 0.00000 -0.00038 -0.00038 4.64344 R19 4.52094 -0.00001 0.00000 -0.00034 -0.00034 4.52059 R20 4.64388 -0.00001 0.00000 -0.00038 -0.00038 4.64349 R21 4.52086 -0.00001 0.00000 -0.00033 -0.00033 4.52053 R22 2.62521 0.00000 0.00000 0.00005 0.00005 2.62526 R23 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R24 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R25 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R26 2.62535 0.00001 0.00000 0.00000 0.00000 2.62535 R27 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R28 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07721 0.00000 0.00000 -0.00001 -0.00001 2.07719 A2 2.07492 0.00000 0.00000 -0.00006 -0.00006 2.07487 A3 1.46231 0.00000 0.00000 -0.00005 -0.00005 1.46226 A4 2.22199 0.00000 0.00000 0.00018 0.00018 2.22218 A5 1.57881 0.00000 0.00000 0.00021 0.00021 1.57902 A6 1.98667 0.00000 0.00000 -0.00007 -0.00007 1.98660 A7 2.28724 0.00001 0.00000 0.00011 0.00011 2.28735 A8 1.51903 0.00001 0.00000 0.00012 0.00012 1.51915 A9 1.49297 0.00001 0.00000 -0.00008 -0.00008 1.49289 A10 1.46433 0.00000 0.00000 0.00016 0.00016 1.46450 A11 1.43599 0.00000 0.00000 -0.00010 -0.00010 1.43590 A12 2.14088 0.00000 0.00000 0.00010 0.00010 2.14097 A13 0.85172 0.00000 0.00000 0.00010 0.00010 0.85182 A14 0.85927 0.00000 0.00000 0.00011 0.00011 0.85938 A15 0.76074 0.00000 0.00000 0.00011 0.00011 0.76085 A16 2.06272 0.00000 0.00000 0.00004 0.00004 2.06275 A17 2.10333 0.00000 0.00000 -0.00006 -0.00006 2.10327 A18 1.67928 0.00000 0.00000 0.00004 0.00004 1.67932 A19 2.06281 0.00000 0.00000 -0.00001 -0.00001 2.06280 A20 1.90919 0.00000 0.00000 0.00010 0.00010 1.90929 A21 1.91017 0.00000 0.00000 -0.00019 -0.00019 1.90998 A22 1.67971 0.00000 0.00000 -0.00003 -0.00003 1.67968 A23 0.93481 0.00000 0.00000 0.00011 0.00011 0.93492 A24 2.07686 0.00000 0.00000 0.00004 0.00004 2.07690 A25 2.07497 -0.00001 0.00000 -0.00009 -0.00009 2.07488 A26 1.46187 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0.00001 0.00000 0.00062 0.00062 0.41030 D45 0.85209 0.00000 0.00000 0.00030 0.00029 0.85239 D46 -1.43438 0.00000 0.00000 0.00004 0.00004 -1.43434 D47 -2.46270 0.00000 0.00000 0.00000 0.00000 -2.46270 D48 2.14498 0.00000 0.00000 -0.00032 -0.00032 2.14466 D49 -1.98248 0.00000 0.00000 -0.00034 -0.00034 -1.98282 D50 0.05030 0.00000 0.00000 -0.00026 -0.00026 0.05003 D51 2.70487 0.00000 0.00000 0.00003 0.00003 2.70490 D52 1.67655 0.00000 0.00000 -0.00001 -0.00001 1.67654 D53 0.00104 0.00000 0.00000 -0.00032 -0.00032 0.00072 D54 2.15677 0.00000 0.00000 -0.00034 -0.00034 2.15642 D55 -2.09364 0.00000 0.00000 -0.00027 -0.00027 -2.09391 D56 3.09820 0.00000 0.00000 0.00033 0.00033 3.09853 D57 2.06988 0.00000 0.00000 0.00029 0.00029 2.07018 D58 0.39437 0.00000 0.00000 -0.00002 -0.00002 0.39435 D59 2.55010 0.00000 0.00000 -0.00004 -0.00004 2.55005 D60 -1.70031 0.00000 0.00000 0.00003 0.00003 -1.70028 D61 -2.70555 0.00000 0.00000 0.00017 0.00017 -2.70538 D62 -1.67716 0.00000 0.00000 0.00016 0.00016 -1.67700 D63 0.00091 0.00000 0.00000 -0.00028 -0.00028 0.00063 D64 -2.15395 0.00000 0.00000 -0.00046 -0.00046 -2.15441 D65 2.09556 -0.00001 0.00000 -0.00034 -0.00034 2.09522 D66 1.43366 0.00000 0.00000 0.00018 0.00018 1.43385 D67 2.46205 0.00000 0.00000 0.00017 0.00017 2.46223 D68 -2.14306 0.00000 0.00000 -0.00027 -0.00027 -2.14333 D69 1.98527 0.00000 0.00000 -0.00045 -0.00045 1.98482 D70 -0.04841 -0.00001 0.00000 -0.00034 -0.00034 -0.04874 D71 -3.10083 0.00000 0.00000 0.00047 0.00047 -3.10036 D72 -2.07244 0.00001 0.00000 0.00046 0.00046 -2.07198 D73 -0.39437 0.00000 0.00000 0.00002 0.00002 -0.39435 D74 -2.54923 0.00000 0.00000 -0.00016 -0.00016 -2.54939 D75 1.70028 0.00000 0.00000 -0.00005 -0.00005 1.70024 D76 -0.39429 0.00000 0.00000 -0.00001 -0.00001 -0.39430 D77 0.00104 0.00000 0.00000 -0.00032 -0.00032 0.00072 D78 -2.14296 0.00000 0.00000 -0.00030 -0.00030 -2.14326 D79 -2.54918 0.00000 0.00000 -0.00018 -0.00018 -2.54936 D80 -2.15384 0.00000 0.00000 -0.00050 -0.00050 -2.15434 D81 1.98534 0.00000 0.00000 -0.00047 -0.00047 1.98487 D82 1.70037 0.00000 0.00000 -0.00007 -0.00007 1.70030 D83 2.09571 -0.00001 0.00000 -0.00039 -0.00039 2.09532 D84 -0.04830 -0.00001 0.00000 -0.00036 -0.00036 -0.04866 D85 -3.10077 0.00000 0.00000 0.00045 0.00045 -3.10033 D86 -2.70544 0.00000 0.00000 0.00013 0.00013 -2.70531 D87 1.43374 0.00000 0.00000 0.00016 0.00016 1.43390 D88 -2.07240 0.00001 0.00000 0.00044 0.00044 -2.07195 D89 -1.67706 0.00000 0.00000 0.00013 0.00013 -1.67693 D90 2.46212 0.00000 0.00000 0.00016 0.00016 2.46227 D91 -0.00054 0.00000 0.00000 0.00017 0.00017 -0.00037 D92 2.02389 0.00000 0.00000 -0.00002 -0.00002 2.02387 D93 -0.76346 0.00000 0.00000 0.00013 0.00013 -0.76333 D94 -0.41317 0.00000 0.00000 0.00039 0.00039 -0.41277 D95 1.61126 0.00000 0.00000 0.00021 0.00021 1.61147 D96 -1.17609 0.00000 0.00000 0.00036 0.00036 -1.17573 D97 -0.85354 0.00000 0.00000 0.00011 0.00011 -0.85343 D98 1.17089 0.00000 0.00000 -0.00008 -0.00008 1.17082 D99 -1.61646 0.00000 0.00000 0.00007 0.00007 -1.61639 D100 -2.33972 -0.00001 0.00000 0.00005 0.00005 -2.33967 D101 -0.31529 -0.00001 0.00000 -0.00013 -0.00013 -0.31542 D102 -3.10265 0.00000 0.00000 0.00002 0.00002 -3.10263 D103 1.38717 0.00000 0.00000 0.00030 0.00030 1.38746 D104 -2.87159 0.00000 0.00000 0.00012 0.00012 -2.87148 D105 0.62424 0.00000 0.00000 0.00026 0.00026 0.62450 D106 -0.00047 0.00000 0.00000 0.00014 0.00014 -0.00033 D107 0.40974 0.00001 0.00000 0.00060 0.00060 0.41034 D108 0.85216 0.00000 0.00000 0.00027 0.00027 0.85244 D109 2.33845 0.00001 0.00000 0.00041 0.00041 2.33886 D110 -1.38918 0.00000 0.00000 0.00032 0.00032 -1.38886 D111 0.76329 0.00000 0.00000 -0.00010 -0.00010 0.76319 D112 1.17350 0.00000 0.00000 0.00036 0.00036 1.17386 D113 1.61592 0.00000 0.00000 0.00003 0.00003 1.61595 D114 3.10221 0.00000 0.00000 0.00017 0.00017 3.10238 D115 -0.62542 0.00000 0.00000 0.00007 0.00007 -0.62535 D116 -2.02405 0.00000 0.00000 0.00004 0.00004 -2.02401 D117 -1.61384 0.00000 0.00000 0.00049 0.00049 -1.61334 D118 -1.17142 0.00000 0.00000 0.00017 0.00017 -1.17125 D119 0.31487 0.00001 0.00000 0.00030 0.00030 0.31518 D120 2.87043 0.00000 0.00000 0.00021 0.00021 2.87064 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-6.024115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0208 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,12) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3927 -DE/DX = 0.0 ! ! R8 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(2,14) 2.6773 -DE/DX = 0.0 ! ! R12 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R13 R(5,9) 2.3926 -DE/DX = 0.0 ! ! R14 R(6,7) 1.076 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,10) 2.6773 -DE/DX = 0.0 ! ! R17 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R18 R(6,15) 2.4574 -DE/DX = 0.0 ! ! R19 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R20 R(7,14) 2.4574 -DE/DX = 0.0 ! ! R21 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R22 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R23 R(9,12) 1.076 -DE/DX = 0.0 ! ! R24 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R25 R(10,11) 1.0759 -DE/DX = 0.0 ! ! R26 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R27 R(14,15) 1.076 -DE/DX = 0.0 ! ! R28 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0153 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8843 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7842 -DE/DX = 0.0 ! ! A4 A(2,1,12) 127.3109 -DE/DX = 0.0 ! ! A5 A(2,1,13) 90.4591 -DE/DX = 0.0 ! ! A6 A(4,1,5) 113.8275 -DE/DX = 0.0 ! ! A7 A(4,1,10) 131.0491 -DE/DX = 0.0 ! ! A8 A(4,1,12) 87.0339 -DE/DX = 0.0 ! ! A9 A(4,1,13) 85.5408 -DE/DX = 0.0 ! ! A10 A(5,1,10) 83.9 -DE/DX = 0.0 ! ! A11 A(5,1,12) 82.2764 -DE/DX = 0.0 ! ! A12 A(5,1,13) 122.6631 -DE/DX = 0.0 ! ! A13 A(10,1,12) 48.8002 -DE/DX = 0.0 ! ! A14 A(10,1,13) 49.2325 -DE/DX = 0.0 ! ! A15 A(12,1,13) 43.5874 -DE/DX = 0.0 ! ! A16 A(1,2,3) 118.185 -DE/DX = 0.0 ! ! A17 A(1,2,6) 120.512 -DE/DX = 0.0 ! ! A18 A(1,2,14) 96.2158 -DE/DX = 0.0 ! ! A19 A(3,2,6) 118.1905 -DE/DX = 0.0 ! ! A20 A(3,2,9) 109.3884 -DE/DX = 0.0 ! ! A21 A(3,2,14) 109.4447 -DE/DX = 0.0 ! ! A22 A(6,2,9) 96.2405 -DE/DX = 0.0 ! ! A23 A(9,2,14) 53.5608 -DE/DX = 0.0 ! ! A24 A(2,6,7) 118.9953 -DE/DX = 0.0 ! ! A25 A(2,6,8) 118.8872 -DE/DX = 0.0 ! ! A26 A(2,6,10) 83.7592 -DE/DX = 0.0 ! ! A27 A(2,6,15) 127.3372 -DE/DX = 0.0 ! ! A28 A(2,6,16) 90.5525 -DE/DX = 0.0 ! ! A29 A(7,6,8) 113.8192 -DE/DX = 0.0 ! ! A30 A(7,6,10) 131.0596 -DE/DX = 0.0 ! ! A31 A(7,6,15) 87.1151 -DE/DX = 0.0 ! ! A32 A(7,6,16) 85.5015 -DE/DX = 0.0 ! ! A33 A(8,6,10) 83.9655 -DE/DX = 0.0 ! ! A34 A(8,6,15) 82.208 -DE/DX = 0.0 ! ! A35 A(8,6,16) 122.6418 -DE/DX = 0.0 ! ! A36 A(10,6,15) 48.7869 -DE/DX = 0.0 ! ! A37 A(10,6,16) 49.23 -DE/DX = 0.0 ! ! A38 A(15,6,16) 43.5856 -DE/DX = 0.0 ! ! A39 A(2,9,4) 48.7993 -DE/DX = 0.0 ! ! A40 A(2,9,5) 49.2336 -DE/DX = 0.0 ! ! A41 A(2,9,10) 83.7829 -DE/DX = 0.0 ! ! A42 A(2,9,12) 131.0484 -DE/DX = 0.0 ! ! A43 A(2,9,13) 83.9049 -DE/DX = 0.0 ! ! A44 A(4,9,5) 43.5884 -DE/DX = 0.0 ! ! A45 A(4,9,10) 127.3089 -DE/DX = 0.0 ! ! A46 A(4,9,12) 87.0337 -DE/DX = 0.0 ! ! A47 A(4,9,13) 82.2824 -DE/DX = 0.0 ! ! A48 A(5,9,10) 90.4574 -DE/DX = 0.0 ! ! A49 A(5,9,12) 85.5395 -DE/DX = 0.0 ! ! A50 A(5,9,13) 122.6707 -DE/DX = 0.0 ! ! A51 A(10,9,12) 119.0169 -DE/DX = 0.0 ! ! A52 A(10,9,13) 118.8814 -DE/DX = 0.0 ! ! A53 A(12,9,13) 113.8267 -DE/DX = 0.0 ! ! A54 A(1,10,6) 53.5626 -DE/DX = 0.0 ! ! A55 A(1,10,11) 109.3851 -DE/DX = 0.0 ! ! A56 A(1,10,14) 96.243 -DE/DX = 0.0 ! ! A57 A(6,10,9) 96.2174 -DE/DX = 0.0 ! ! A58 A(6,10,11) 109.4408 -DE/DX = 0.0 ! ! A59 A(9,10,11) 118.1873 -DE/DX = 0.0 ! ! A60 A(9,10,14) 120.5095 -DE/DX = 0.0 ! ! A61 A(11,10,14) 118.1913 -DE/DX = 0.0 ! ! A62 A(2,14,7) 48.7857 -DE/DX = 0.0 ! ! A63 A(2,14,8) 49.2299 -DE/DX = 0.0 ! ! A64 A(2,14,10) 83.757 -DE/DX = 0.0 ! ! A65 A(2,14,15) 131.0569 -DE/DX = 0.0 ! ! A66 A(2,14,16) 83.9681 -DE/DX = 0.0 ! ! A67 A(7,14,8) 43.5856 -DE/DX = 0.0 ! ! A68 A(7,14,10) 127.3337 -DE/DX = 0.0 ! ! A69 A(7,14,15) 87.1137 -DE/DX = 0.0 ! ! A70 A(7,14,16) 82.2112 -DE/DX = 0.0 ! ! A71 A(8,14,10) 90.5496 -DE/DX = 0.0 ! ! A72 A(8,14,15) 85.4992 -DE/DX = 0.0 ! ! A73 A(8,14,16) 122.6453 -DE/DX = 0.0 ! ! A74 A(10,14,15) 118.9966 -DE/DX = 0.0 ! ! A75 A(10,14,16) 118.8866 -DE/DX = 0.0 ! ! A76 A(15,14,16) 113.8198 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -18.0595 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -177.7609 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -134.0534 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -164.5289 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 35.7697 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 79.4772 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 115.9669 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -43.7345 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -0.027 -DE/DX = 0.0 ! ! D10 D(12,1,2,3) 92.3242 -DE/DX = 0.0 ! ! D11 D(12,1,2,6) -67.3771 -DE/DX = 0.0 ! ! D12 D(12,1,2,14) -23.6697 -DE/DX = 0.0 ! ! D13 D(13,1,2,3) 67.0951 -DE/DX = 0.0 ! ! D14 D(13,1,2,6) -92.6062 -DE/DX = 0.0 ! ! D15 D(13,1,2,14) -48.8988 -DE/DX = 0.0 ! ! D16 D(2,1,10,6) 22.5915 -DE/DX = 0.0 ! ! D17 D(2,1,10,11) 122.8915 -DE/DX = 0.0 ! ! D18 D(2,1,10,14) 0.0521 -DE/DX = 0.0 ! ! D19 D(4,1,10,6) 146.1047 -DE/DX = 0.0 ! ! D20 D(4,1,10,11) -113.5952 -DE/DX = 0.0 ! ! D21 D(4,1,10,14) 123.5653 -DE/DX = 0.0 ! ! D22 D(5,1,10,6) -97.4287 -DE/DX = 0.0 ! ! D23 D(5,1,10,11) 2.8713 -DE/DX = 0.0 ! ! D24 D(5,1,10,14) -119.9681 -DE/DX = 0.0 ! ! D25 D(12,1,10,6) 177.5092 -DE/DX = 0.0 ! ! D26 D(12,1,10,11) -82.1907 -DE/DX = 0.0 ! ! D27 D(12,1,10,14) 154.9699 -DE/DX = 0.0 ! ! D28 D(13,1,10,6) 118.5925 -DE/DX = 0.0 ! ! D29 D(13,1,10,11) -141.1074 -DE/DX = 0.0 ! ! D30 D(13,1,10,14) 96.0531 -DE/DX = 0.0 ! ! D31 D(1,2,6,7) 177.7394 -DE/DX = 0.0 ! ! D32 D(1,2,6,8) -35.8405 -DE/DX = 0.0 ! ! D33 D(1,2,6,10) 43.7247 -DE/DX = 0.0 ! ! D34 D(1,2,6,15) 67.2286 -DE/DX = 0.0 ! ! D35 D(1,2,6,16) 92.577 -DE/DX = 0.0 ! ! D36 D(3,2,6,7) 18.0391 -DE/DX = 0.0 ! ! D37 D(3,2,6,8) 164.4593 -DE/DX = 0.0 ! ! D38 D(3,2,6,10) -115.9756 -DE/DX = 0.0 ! ! D39 D(3,2,6,15) -92.4716 -DE/DX = 0.0 ! ! D40 D(3,2,6,16) -67.1232 -DE/DX = 0.0 ! ! D41 D(9,2,6,7) 133.9838 -DE/DX = 0.0 ! ! D42 D(9,2,6,8) -79.5961 -DE/DX = 0.0 ! ! D43 D(9,2,6,10) -0.031 -DE/DX = 0.0 ! ! D44 D(9,2,6,15) 23.473 -DE/DX = 0.0 ! ! D45 D(9,2,6,16) 48.8214 -DE/DX = 0.0 ! ! D46 D(3,2,9,4) -82.184 -DE/DX = 0.0 ! ! D47 D(3,2,9,5) -141.102 -DE/DX = 0.0 ! ! D48 D(3,2,9,10) 122.8983 -DE/DX = 0.0 ! ! D49 D(3,2,9,12) -113.5879 -DE/DX = 0.0 ! ! D50 D(3,2,9,13) 2.8817 -DE/DX = 0.0 ! ! D51 D(6,2,9,4) 154.9774 -DE/DX = 0.0 ! ! D52 D(6,2,9,5) 96.0594 -DE/DX = 0.0 ! ! D53 D(6,2,9,10) 0.0597 -DE/DX = 0.0 ! ! D54 D(6,2,9,12) 123.5735 -DE/DX = 0.0 ! ! D55 D(6,2,9,13) -119.9569 -DE/DX = 0.0 ! ! D56 D(14,2,9,4) 177.5136 -DE/DX = 0.0 ! ! D57 D(14,2,9,5) 118.5956 -DE/DX = 0.0 ! ! D58 D(14,2,9,10) 22.5959 -DE/DX = 0.0 ! ! D59 D(14,2,9,12) 146.1098 -DE/DX = 0.0 ! ! D60 D(14,2,9,13) -97.4206 -DE/DX = 0.0 ! ! D61 D(1,2,14,7) -155.0166 -DE/DX = 0.0 ! ! D62 D(1,2,14,8) -96.0943 -DE/DX = 0.0 ! ! D63 D(1,2,14,10) 0.0521 -DE/DX = 0.0 ! ! D64 D(1,2,14,15) -123.4121 -DE/DX = 0.0 ! ! D65 D(1,2,14,16) 120.0669 -DE/DX = 0.0 ! ! D66 D(3,2,14,7) 82.1429 -DE/DX = 0.0 ! ! D67 D(3,2,14,8) 141.0653 -DE/DX = 0.0 ! ! D68 D(3,2,14,10) -122.7884 -DE/DX = 0.0 ! ! D69 D(3,2,14,15) 113.7475 -DE/DX = 0.0 ! ! D70 D(3,2,14,16) -2.7736 -DE/DX = 0.0 ! ! D71 D(9,2,14,7) -177.6646 -DE/DX = 0.0 ! ! D72 D(9,2,14,8) -118.7422 -DE/DX = 0.0 ! ! D73 D(9,2,14,10) -22.5958 -DE/DX = 0.0 ! ! D74 D(9,2,14,15) -146.06 -DE/DX = 0.0 ! ! D75 D(9,2,14,16) 97.419 -DE/DX = 0.0 ! ! D76 D(2,6,10,1) -22.5913 -DE/DX = 0.0 ! ! D77 D(2,6,10,9) 0.0597 -DE/DX = 0.0 ! ! D78 D(2,6,10,11) -122.7828 -DE/DX = 0.0 ! ! D79 D(7,6,10,1) -146.057 -DE/DX = 0.0 ! ! D80 D(7,6,10,9) -123.406 -DE/DX = 0.0 ! ! D81 D(7,6,10,11) 113.7516 -DE/DX = 0.0 ! ! D82 D(8,6,10,1) 97.4242 -DE/DX = 0.0 ! ! D83 D(8,6,10,9) 120.0752 -DE/DX = 0.0 ! ! D84 D(8,6,10,11) -2.7672 -DE/DX = 0.0 ! ! D85 D(15,6,10,1) -177.6613 -DE/DX = 0.0 ! ! D86 D(15,6,10,9) -155.0103 -DE/DX = 0.0 ! ! D87 D(15,6,10,11) 82.1473 -DE/DX = 0.0 ! ! D88 D(16,6,10,1) -118.7395 -DE/DX = 0.0 ! ! D89 D(16,6,10,9) -96.0885 -DE/DX = 0.0 ! ! D90 D(16,6,10,11) 141.069 -DE/DX = 0.0 ! ! D91 D(2,9,10,6) -0.031 -DE/DX = 0.0 ! ! D92 D(2,9,10,11) 115.9602 -DE/DX = 0.0 ! ! D93 D(2,9,10,14) -43.7433 -DE/DX = 0.0 ! ! D94 D(4,9,10,6) -23.6727 -DE/DX = 0.0 ! ! D95 D(4,9,10,11) 92.3184 -DE/DX = 0.0 ! ! D96 D(4,9,10,14) -67.385 -DE/DX = 0.0 ! ! D97 D(5,9,10,6) -48.904 -DE/DX = 0.0 ! ! D98 D(5,9,10,11) 67.0872 -DE/DX = 0.0 ! ! D99 D(5,9,10,14) -92.6163 -DE/DX = 0.0 ! ! D100 D(12,9,10,6) -134.0562 -DE/DX = 0.0 ! ! D101 D(12,9,10,11) -18.065 -DE/DX = 0.0 ! ! D102 D(12,9,10,14) -177.7685 -DE/DX = 0.0 ! ! D103 D(13,9,10,6) 79.4788 -DE/DX = 0.0 ! ! D104 D(13,9,10,11) -164.5301 -DE/DX = 0.0 ! ! D105 D(13,9,10,14) 35.7665 -DE/DX = 0.0 ! ! D106 D(1,10,14,2) -0.027 -DE/DX = 0.0 ! ! D107 D(1,10,14,7) 23.4765 -DE/DX = 0.0 ! ! D108 D(1,10,14,8) 48.8254 -DE/DX = 0.0 ! ! D109 D(1,10,14,15) 133.9835 -DE/DX = 0.0 ! ! D110 D(1,10,14,16) -79.5941 -DE/DX = 0.0 ! ! D111 D(9,10,14,2) 43.7331 -DE/DX = 0.0 ! ! D112 D(9,10,14,7) 67.2366 -DE/DX = 0.0 ! ! D113 D(9,10,14,8) 92.5855 -DE/DX = 0.0 ! ! D114 D(9,10,14,15) 177.7436 -DE/DX = 0.0 ! ! D115 D(9,10,14,16) -35.8339 -DE/DX = 0.0 ! ! D116 D(11,10,14,2) -115.9696 -DE/DX = 0.0 ! ! D117 D(11,10,14,7) -92.466 -DE/DX = 0.0 ! ! D118 D(11,10,14,8) -67.1172 -DE/DX = 0.0 ! ! D119 D(11,10,14,15) 18.0409 -DE/DX = 0.0 ! ! D120 D(11,10,14,16) 164.4634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981665 1.206128 -0.239793 2 6 0 -1.407321 0.000248 0.302932 3 1 0 -1.781167 0.000844 1.311741 4 1 0 -1.296981 2.125980 0.220838 5 1 0 -0.845892 1.277465 -1.303023 6 6 0 -0.981675 -1.206287 -0.238535 7 1 0 -1.296930 -2.125454 0.223550 8 1 0 -0.846993 -1.279151 -1.301805 9 6 0 0.981433 1.206322 0.239808 10 6 0 1.407299 0.000551 -0.302988 11 1 0 1.781040 0.001208 -1.311835 12 1 0 1.296550 2.126273 -0.220765 13 1 0 0.845758 1.277549 1.303059 14 6 0 0.981986 -1.206058 0.238568 15 1 0 1.297414 -2.125184 -0.223482 16 1 0 0.847372 -1.278882 1.301850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389201 0.000000 3 H 2.121125 1.075851 0.000000 4 H 1.075980 2.130176 2.437357 0.000000 5 H 1.074235 2.127341 3.056386 1.801558 0.000000 6 C 2.412415 1.389276 2.121252 3.378527 2.705660 7 H 3.378390 2.130047 2.437168 4.251435 3.756824 8 H 2.706034 2.127443 3.056419 3.757107 2.556617 9 C 2.020835 2.676705 3.199090 2.457093 2.392594 10 C 2.676670 2.879102 3.574027 3.479221 2.776229 11 H 3.199007 3.573950 4.424078 4.042024 2.920561 12 H 2.457091 3.479248 4.042075 2.630859 2.545941 13 H 2.392690 2.776350 2.920751 2.546050 3.106982 14 C 3.146967 2.677333 3.200520 4.036891 3.447540 15 H 4.036348 3.479967 4.044078 5.000071 4.163795 16 H 3.449248 2.778066 2.923528 4.166525 4.023359 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074240 1.801494 0.000000 9 C 3.146949 4.036327 3.449245 0.000000 10 C 2.677276 3.479942 2.777968 1.389199 0.000000 11 H 3.200408 4.044008 2.923350 2.121147 1.075850 12 H 4.036903 5.000075 4.166574 1.075982 2.130193 13 H 3.447530 4.163758 4.023362 1.074236 2.127308 14 C 2.020791 2.457433 2.392334 2.412381 1.389273 15 H 2.457407 2.632577 2.545002 3.378375 2.130057 16 H 2.392377 2.545083 3.106428 2.705946 2.127433 11 12 13 14 15 11 H 0.000000 12 H 2.437430 0.000000 13 H 3.056381 1.801551 0.000000 14 C 2.121256 3.378516 2.705550 0.000000 15 H 2.437201 4.251458 3.756716 1.076001 0.000000 16 H 3.056421 3.757020 2.556432 1.074240 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977145 1.206054 0.257366 2 6 0 1.412542 0.000197 -0.277628 3 1 0 1.804430 0.000811 -1.279566 4 1 0 1.300623 2.125923 -0.197536 5 1 0 0.822310 1.277387 1.317988 6 6 0 0.977318 -1.206361 0.256120 7 1 0 1.300868 -2.125512 -0.200229 8 1 0 0.823582 -1.279229 1.316803 9 6 0 -0.977031 1.206132 -0.257385 10 6 0 -1.412498 0.000338 0.277688 11 1 0 -1.804282 0.000977 1.279665 12 1 0 -1.300416 2.126066 0.197456 13 1 0 -0.822302 1.277363 -1.318029 14 6 0 -0.977466 -1.206248 -0.256144 15 1 0 -1.301081 -2.125391 0.200176 16 1 0 -0.823789 -1.279068 -1.316838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905089 4.0330411 2.4713421 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03226 -0.95520 -0.87205 Alpha occ. eigenvalues -- -0.76459 -0.74763 -0.65469 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52887 -0.50792 -0.50752 -0.50300 Alpha occ. eigenvalues -- -0.47899 -0.33702 -0.28110 Alpha virt. eigenvalues -- 0.14421 0.20665 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34106 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41870 0.53032 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57361 0.88001 0.88839 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12136 1.14685 1.20027 Alpha virt. eigenvalues -- 1.26117 1.28955 1.29579 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41956 1.43377 Alpha virt. eigenvalues -- 1.45973 1.48845 1.61270 1.62751 1.67683 Alpha virt. eigenvalues -- 1.77723 1.95817 2.00053 2.28250 2.30785 Alpha virt. eigenvalues -- 2.75389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373068 0.438488 -0.042391 0.387640 0.397086 -0.112814 2 C 0.438488 5.303645 0.407697 -0.044481 -0.049725 0.438434 3 H -0.042391 0.407697 0.468722 -0.002376 0.002274 -0.042368 4 H 0.387640 -0.044481 -0.002376 0.471721 -0.024065 0.003384 5 H 0.397086 -0.049725 0.002274 -0.024065 0.474349 0.000559 6 C -0.112814 0.438434 -0.042368 0.003384 0.000559 5.372869 7 H 0.003387 -0.044512 -0.002381 -0.000062 -0.000042 0.387645 8 H 0.000555 -0.049709 0.002273 -0.000042 0.001853 0.397078 9 C 0.093266 -0.055797 0.000213 -0.010551 -0.020976 -0.018457 10 C -0.055802 -0.052641 0.000010 0.001083 -0.006391 -0.055726 11 H 0.000213 0.000010 0.000004 -0.000016 0.000399 0.000221 12 H -0.010553 0.001083 -0.000016 -0.000292 -0.000561 0.000187 13 H -0.020969 -0.006388 0.000399 -0.000560 0.000958 0.000461 14 C -0.018456 -0.055717 0.000221 0.000187 0.000461 0.093408 15 H 0.000187 0.001083 -0.000016 0.000000 -0.000011 -0.010544 16 H 0.000460 -0.006368 0.000395 -0.000011 -0.000005 -0.020983 7 8 9 10 11 12 1 C 0.003387 0.000555 0.093266 -0.055802 0.000213 -0.010553 2 C -0.044512 -0.049709 -0.055797 -0.052641 0.000010 0.001083 3 H -0.002381 0.002273 0.000213 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 -0.010551 0.001083 -0.000016 -0.000292 5 H -0.000042 0.001853 -0.020976 -0.006391 0.000399 -0.000561 6 C 0.387645 0.397078 -0.018457 -0.055726 0.000221 0.000187 7 H 0.471834 -0.024082 0.000187 0.001083 -0.000016 0.000000 8 H -0.024082 0.474371 0.000459 -0.006371 0.000395 -0.000011 9 C 0.000187 0.000459 5.373077 0.438486 -0.042386 0.387641 10 C 0.001083 -0.006371 0.438486 5.303669 0.407695 -0.044478 11 H -0.000016 0.000395 -0.042386 0.407695 0.468713 -0.002376 12 H 0.000000 -0.000011 0.387641 -0.044478 -0.002376 0.471720 13 H -0.000011 -0.000005 0.397087 -0.049730 0.002274 -0.024066 14 C -0.010542 -0.020988 -0.112827 0.438434 -0.042366 0.003384 15 H -0.000290 -0.000564 0.003387 -0.044511 -0.002381 -0.000062 16 H -0.000564 0.000957 0.000555 -0.049711 0.002273 -0.000042 13 14 15 16 1 C -0.020969 -0.018456 0.000187 0.000460 2 C -0.006388 -0.055717 0.001083 -0.006368 3 H 0.000399 0.000221 -0.000016 0.000395 4 H -0.000560 0.000187 0.000000 -0.000011 5 H 0.000958 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093408 -0.010544 -0.020983 7 H -0.000011 -0.010542 -0.000290 -0.000564 8 H -0.000005 -0.020988 -0.000564 0.000957 9 C 0.397087 -0.112827 0.003387 0.000555 10 C -0.049730 0.438434 -0.044511 -0.049711 11 H 0.002274 -0.042366 -0.002381 0.002273 12 H -0.024066 0.003384 -0.000062 -0.000042 13 H 0.474349 0.000558 -0.000042 0.001853 14 C 0.000558 5.372870 0.387646 0.397078 15 H -0.000042 0.387646 0.471830 -0.024081 16 H 0.001853 0.397078 -0.024081 0.474363 Mulliken atomic charges: 1 1 C -0.433363 2 C -0.225102 3 H 0.207340 4 H 0.218443 5 H 0.223836 6 C -0.433355 7 H 0.218366 8 H 0.223829 9 C -0.433363 10 C -0.225099 11 H 0.207343 12 H 0.218443 13 H 0.223832 14 C -0.433352 15 H 0.218369 16 H 0.223830 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008916 2 C -0.017761 6 C 0.008841 9 C 0.008913 10 C -0.017756 14 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0015 Z= 0.0000 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6416 ZZ= -36.8753 XY= 0.0004 XZ= -2.0256 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3225 ZZ= 2.0888 XY= 0.0004 XZ= -2.0256 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0126 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0013 XXZ= -0.0010 XZZ= -0.0006 YZZ= -0.0037 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7113 YYYY= -308.2401 ZZZZ= -86.4938 XXXY= 0.0030 XXXZ= -13.2404 YYYX= 0.0007 YYYZ= 0.0005 ZZZX= -2.6535 ZZZY= 0.0002 XXYY= -111.5022 XXZZ= -73.4704 YYZZ= -68.8205 XXYZ= 0.0000 YYXZ= -4.0274 ZZXY= 0.0001 N-N= 2.317512727717D+02 E-N=-1.001843289422D+03 KE= 2.312265253159D+02 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\02-Nov-2012\0\\# o pt=(ts,modredundant,noeigen) freq hf/3-21g\\Title Card Required\\0,1\C ,-0.9816651818,1.2061278758,-0.2397929276\C,-1.4073214122,0.0002480272 ,0.3029324248\H,-1.7811669693,0.0008437233,1.3117413985\H,-1.296981479 5,2.1259801875,0.2208380186\H,-0.8458915017,1.2774651536,-1.3030228784 \C,-0.9816752557,-1.2062866479,-0.2385352598\H,-1.2969303986,-2.125454 4141,0.2235501988\H,-0.8469929663,-1.2791513628,-1.3018054454\C,0.9814 3312,1.2063220654,0.2398081691\C,1.4072989179,0.0005506287,-0.30298825 81\H,1.7810397913,0.0012077931,-1.311834644\H,1.296550336,2.1262730804 ,-0.2207652354\H,0.8457579346,1.277549021,1.3030585286\C,0.9819864642, -1.2060582791,0.2385683709\H,1.2974142672,-2.1251841361,-0.2234820673\ H,0.8473719838,-1.2788824262,1.3018495368\\Version=EM64L-G09RevC.01\St ate=1-A\HF=-231.6193223\RMSD=4.851e-09\RMSF=1.580e-05\Dipole=0.0000621 ,0.0005883,0.0000124\Quadrupole=-4.0753842,2.4701677,1.6052165,-0.0007 095,-1.4049707,-0.000142\PG=C01 [X(C6H10)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 2 minutes 48.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 16:10:20 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9816651818,1.2061278758,-0.2397929276 C,0,-1.4073214122,0.0002480272,0.3029324248 H,0,-1.7811669693,0.0008437233,1.3117413985 H,0,-1.2969814795,2.1259801875,0.2208380186 H,0,-0.8458915017,1.2774651536,-1.3030228784 C,0,-0.9816752557,-1.2062866479,-0.2385352598 H,0,-1.2969303986,-2.1254544141,0.2235501988 H,0,-0.8469929663,-1.2791513628,-1.3018054454 C,0,0.98143312,1.2063220654,0.2398081691 C,0,1.4072989179,0.0005506287,-0.3029882581 H,0,1.7810397913,0.0012077931,-1.311834644 H,0,1.296550336,2.1262730804,-0.2207652354 H,0,0.8457579346,1.277549021,1.3030585286 C,0,0.9819864642,-1.2060582791,0.2385683709 H,0,1.2974142672,-2.1251841361,-0.2234820673 H,0,0.8473719838,-1.2788824262,1.3018495368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0208 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.3927 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6767 calculate D2E/DX2 analytically ! ! R11 R(2,14) 2.6773 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.3926 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,10) 2.6773 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R18 R(6,15) 2.4574 calculate D2E/DX2 analytically ! ! R19 R(6,16) 2.3924 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.4574 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R24 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.0759 calculate D2E/DX2 analytically ! ! R26 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0153 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8843 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 83.7842 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 127.3109 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 90.4591 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 113.8275 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 131.0491 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 87.0339 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 85.5408 calculate D2E/DX2 analytically ! ! A10 A(5,1,10) 83.9 calculate D2E/DX2 analytically ! ! A11 A(5,1,12) 82.2764 calculate D2E/DX2 analytically ! ! A12 A(5,1,13) 122.6631 calculate D2E/DX2 analytically ! ! A13 A(10,1,12) 48.8002 calculate D2E/DX2 analytically ! ! A14 A(10,1,13) 49.2325 calculate D2E/DX2 analytically ! ! A15 A(12,1,13) 43.5874 calculate D2E/DX2 analytically ! ! A16 A(1,2,3) 118.185 calculate D2E/DX2 analytically ! ! A17 A(1,2,6) 120.512 calculate D2E/DX2 analytically ! ! A18 A(1,2,14) 96.2158 calculate D2E/DX2 analytically ! ! A19 A(3,2,6) 118.1905 calculate D2E/DX2 analytically ! ! A20 A(3,2,9) 109.3884 calculate D2E/DX2 analytically ! ! A21 A(3,2,14) 109.4447 calculate D2E/DX2 analytically ! ! A22 A(6,2,9) 96.2405 calculate D2E/DX2 analytically ! ! A23 A(9,2,14) 53.5608 calculate D2E/DX2 analytically ! ! A24 A(2,6,7) 118.9953 calculate D2E/DX2 analytically ! ! A25 A(2,6,8) 118.8872 calculate D2E/DX2 analytically ! ! A26 A(2,6,10) 83.7592 calculate D2E/DX2 analytically ! ! A27 A(2,6,15) 127.3372 calculate D2E/DX2 analytically ! ! A28 A(2,6,16) 90.5525 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 113.8192 calculate D2E/DX2 analytically ! ! A30 A(7,6,10) 131.0596 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 87.1151 calculate D2E/DX2 analytically ! ! A32 A(7,6,16) 85.5015 calculate D2E/DX2 analytically ! ! A33 A(8,6,10) 83.9655 calculate D2E/DX2 analytically ! ! A34 A(8,6,15) 82.208 calculate D2E/DX2 analytically ! ! A35 A(8,6,16) 122.6418 calculate D2E/DX2 analytically ! ! A36 A(10,6,15) 48.7869 calculate D2E/DX2 analytically ! ! A37 A(10,6,16) 49.23 calculate D2E/DX2 analytically ! ! A38 A(15,6,16) 43.5856 calculate D2E/DX2 analytically ! ! A39 A(2,9,4) 48.7993 calculate D2E/DX2 analytically ! ! A40 A(2,9,5) 49.2336 calculate D2E/DX2 analytically ! ! A41 A(2,9,10) 83.7829 calculate D2E/DX2 analytically ! ! A42 A(2,9,12) 131.0484 calculate D2E/DX2 analytically ! ! A43 A(2,9,13) 83.9049 calculate D2E/DX2 analytically ! ! A44 A(4,9,5) 43.5884 calculate D2E/DX2 analytically ! ! A45 A(4,9,10) 127.3089 calculate D2E/DX2 analytically ! ! A46 A(4,9,12) 87.0337 calculate D2E/DX2 analytically ! ! A47 A(4,9,13) 82.2824 calculate D2E/DX2 analytically ! ! A48 A(5,9,10) 90.4574 calculate D2E/DX2 analytically ! ! A49 A(5,9,12) 85.5395 calculate D2E/DX2 analytically ! ! A50 A(5,9,13) 122.6707 calculate D2E/DX2 analytically ! ! A51 A(10,9,12) 119.0169 calculate D2E/DX2 analytically ! ! A52 A(10,9,13) 118.8814 calculate D2E/DX2 analytically ! ! A53 A(12,9,13) 113.8267 calculate D2E/DX2 analytically ! ! A54 A(1,10,6) 53.5626 calculate D2E/DX2 analytically ! ! A55 A(1,10,11) 109.3851 calculate D2E/DX2 analytically ! ! A56 A(1,10,14) 96.243 calculate D2E/DX2 analytically ! ! A57 A(6,10,9) 96.2174 calculate D2E/DX2 analytically ! ! A58 A(6,10,11) 109.4408 calculate D2E/DX2 analytically ! ! A59 A(9,10,11) 118.1873 calculate D2E/DX2 analytically ! ! A60 A(9,10,14) 120.5095 calculate D2E/DX2 analytically ! ! A61 A(11,10,14) 118.1913 calculate D2E/DX2 analytically ! ! A62 A(2,14,7) 48.7857 calculate D2E/DX2 analytically ! ! A63 A(2,14,8) 49.2299 calculate D2E/DX2 analytically ! ! A64 A(2,14,10) 83.757 calculate D2E/DX2 analytically ! ! A65 A(2,14,15) 131.0569 calculate D2E/DX2 analytically ! ! A66 A(2,14,16) 83.9681 calculate D2E/DX2 analytically ! ! A67 A(7,14,8) 43.5856 calculate D2E/DX2 analytically ! ! A68 A(7,14,10) 127.3337 calculate D2E/DX2 analytically ! ! A69 A(7,14,15) 87.1137 calculate D2E/DX2 analytically ! ! A70 A(7,14,16) 82.2112 calculate D2E/DX2 analytically ! ! A71 A(8,14,10) 90.5496 calculate D2E/DX2 analytically ! ! A72 A(8,14,15) 85.4992 calculate D2E/DX2 analytically ! ! A73 A(8,14,16) 122.6453 calculate D2E/DX2 analytically ! ! A74 A(10,14,15) 118.9966 calculate D2E/DX2 analytically ! ! A75 A(10,14,16) 118.8866 calculate D2E/DX2 analytically ! ! A76 A(15,14,16) 113.8198 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -18.0595 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -177.7609 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -134.0534 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) -164.5289 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 35.7697 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 79.4772 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 115.9669 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) -43.7345 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,14) -0.027 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,3) 92.3242 calculate D2E/DX2 analytically ! ! D11 D(12,1,2,6) -67.3771 calculate D2E/DX2 analytically ! ! D12 D(12,1,2,14) -23.6697 calculate D2E/DX2 analytically ! ! D13 D(13,1,2,3) 67.0951 calculate D2E/DX2 analytically ! ! D14 D(13,1,2,6) -92.6062 calculate D2E/DX2 analytically ! ! D15 D(13,1,2,14) -48.8988 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,6) 22.5915 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,11) 122.8915 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,14) 0.0521 calculate D2E/DX2 analytically ! ! D19 D(4,1,10,6) 146.1047 calculate D2E/DX2 analytically ! ! D20 D(4,1,10,11) -113.5952 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,14) 123.5653 calculate D2E/DX2 analytically ! ! D22 D(5,1,10,6) -97.4287 calculate D2E/DX2 analytically ! ! D23 D(5,1,10,11) 2.8713 calculate D2E/DX2 analytically ! ! D24 D(5,1,10,14) -119.9681 calculate D2E/DX2 analytically ! ! D25 D(12,1,10,6) 177.5092 calculate D2E/DX2 analytically ! ! D26 D(12,1,10,11) -82.1907 calculate D2E/DX2 analytically ! ! D27 D(12,1,10,14) 154.9699 calculate D2E/DX2 analytically ! ! D28 D(13,1,10,6) 118.5925 calculate D2E/DX2 analytically ! ! D29 D(13,1,10,11) -141.1074 calculate D2E/DX2 analytically ! ! D30 D(13,1,10,14) 96.0531 calculate D2E/DX2 analytically ! ! D31 D(1,2,6,7) 177.7394 calculate D2E/DX2 analytically ! ! D32 D(1,2,6,8) -35.8405 calculate D2E/DX2 analytically ! ! D33 D(1,2,6,10) 43.7247 calculate D2E/DX2 analytically ! ! D34 D(1,2,6,15) 67.2286 calculate D2E/DX2 analytically ! ! D35 D(1,2,6,16) 92.577 calculate D2E/DX2 analytically ! ! D36 D(3,2,6,7) 18.0391 calculate D2E/DX2 analytically ! ! D37 D(3,2,6,8) 164.4593 calculate D2E/DX2 analytically ! ! D38 D(3,2,6,10) -115.9756 calculate D2E/DX2 analytically ! ! D39 D(3,2,6,15) -92.4716 calculate D2E/DX2 analytically ! ! D40 D(3,2,6,16) -67.1232 calculate D2E/DX2 analytically ! ! D41 D(9,2,6,7) 133.9838 calculate D2E/DX2 analytically ! ! D42 D(9,2,6,8) -79.5961 calculate D2E/DX2 analytically ! ! D43 D(9,2,6,10) -0.031 calculate D2E/DX2 analytically ! ! D44 D(9,2,6,15) 23.473 calculate D2E/DX2 analytically ! ! D45 D(9,2,6,16) 48.8214 calculate D2E/DX2 analytically ! ! D46 D(3,2,9,4) -82.184 calculate D2E/DX2 analytically ! ! D47 D(3,2,9,5) -141.102 calculate D2E/DX2 analytically ! ! D48 D(3,2,9,10) 122.8983 calculate D2E/DX2 analytically ! ! D49 D(3,2,9,12) -113.5879 calculate D2E/DX2 analytically ! ! D50 D(3,2,9,13) 2.8817 calculate D2E/DX2 analytically ! ! D51 D(6,2,9,4) 154.9774 calculate D2E/DX2 analytically ! ! D52 D(6,2,9,5) 96.0594 calculate D2E/DX2 analytically ! ! D53 D(6,2,9,10) 0.0597 calculate D2E/DX2 analytically ! ! D54 D(6,2,9,12) 123.5735 calculate D2E/DX2 analytically ! ! D55 D(6,2,9,13) -119.9569 calculate D2E/DX2 analytically ! ! D56 D(14,2,9,4) 177.5136 calculate D2E/DX2 analytically ! ! D57 D(14,2,9,5) 118.5956 calculate D2E/DX2 analytically ! ! D58 D(14,2,9,10) 22.5959 calculate D2E/DX2 analytically ! ! D59 D(14,2,9,12) 146.1098 calculate D2E/DX2 analytically ! ! D60 D(14,2,9,13) -97.4206 calculate D2E/DX2 analytically ! ! D61 D(1,2,14,7) -155.0166 calculate D2E/DX2 analytically ! ! D62 D(1,2,14,8) -96.0943 calculate D2E/DX2 analytically ! ! D63 D(1,2,14,10) 0.0521 calculate D2E/DX2 analytically ! ! D64 D(1,2,14,15) -123.4121 calculate D2E/DX2 analytically ! ! D65 D(1,2,14,16) 120.0669 calculate D2E/DX2 analytically ! ! D66 D(3,2,14,7) 82.1429 calculate D2E/DX2 analytically ! ! D67 D(3,2,14,8) 141.0653 calculate D2E/DX2 analytically ! ! D68 D(3,2,14,10) -122.7884 calculate D2E/DX2 analytically ! ! D69 D(3,2,14,15) 113.7475 calculate D2E/DX2 analytically ! ! D70 D(3,2,14,16) -2.7736 calculate D2E/DX2 analytically ! ! D71 D(9,2,14,7) -177.6646 calculate D2E/DX2 analytically ! ! D72 D(9,2,14,8) -118.7422 calculate D2E/DX2 analytically ! ! D73 D(9,2,14,10) -22.5958 calculate D2E/DX2 analytically ! ! D74 D(9,2,14,15) -146.06 calculate D2E/DX2 analytically ! ! D75 D(9,2,14,16) 97.419 calculate D2E/DX2 analytically ! ! D76 D(2,6,10,1) -22.5913 calculate D2E/DX2 analytically ! ! D77 D(2,6,10,9) 0.0597 calculate D2E/DX2 analytically ! ! D78 D(2,6,10,11) -122.7828 calculate D2E/DX2 analytically ! ! D79 D(7,6,10,1) -146.057 calculate D2E/DX2 analytically ! ! D80 D(7,6,10,9) -123.406 calculate D2E/DX2 analytically ! ! D81 D(7,6,10,11) 113.7516 calculate D2E/DX2 analytically ! ! D82 D(8,6,10,1) 97.4242 calculate D2E/DX2 analytically ! ! D83 D(8,6,10,9) 120.0752 calculate D2E/DX2 analytically ! ! D84 D(8,6,10,11) -2.7672 calculate D2E/DX2 analytically ! ! D85 D(15,6,10,1) -177.6613 calculate D2E/DX2 analytically ! ! D86 D(15,6,10,9) -155.0103 calculate D2E/DX2 analytically ! ! D87 D(15,6,10,11) 82.1473 calculate D2E/DX2 analytically ! ! D88 D(16,6,10,1) -118.7395 calculate D2E/DX2 analytically ! ! D89 D(16,6,10,9) -96.0885 calculate D2E/DX2 analytically ! ! D90 D(16,6,10,11) 141.069 calculate D2E/DX2 analytically ! ! D91 D(2,9,10,6) -0.031 calculate D2E/DX2 analytically ! ! D92 D(2,9,10,11) 115.9602 calculate D2E/DX2 analytically ! ! D93 D(2,9,10,14) -43.7433 calculate D2E/DX2 analytically ! ! D94 D(4,9,10,6) -23.6727 calculate D2E/DX2 analytically ! ! D95 D(4,9,10,11) 92.3184 calculate D2E/DX2 analytically ! ! D96 D(4,9,10,14) -67.385 calculate D2E/DX2 analytically ! ! D97 D(5,9,10,6) -48.904 calculate D2E/DX2 analytically ! ! D98 D(5,9,10,11) 67.0872 calculate D2E/DX2 analytically ! ! D99 D(5,9,10,14) -92.6163 calculate D2E/DX2 analytically ! ! D100 D(12,9,10,6) -134.0562 calculate D2E/DX2 analytically ! ! D101 D(12,9,10,11) -18.065 calculate D2E/DX2 analytically ! ! D102 D(12,9,10,14) -177.7685 calculate D2E/DX2 analytically ! ! D103 D(13,9,10,6) 79.4788 calculate D2E/DX2 analytically ! ! D104 D(13,9,10,11) -164.5301 calculate D2E/DX2 analytically ! ! D105 D(13,9,10,14) 35.7665 calculate D2E/DX2 analytically ! ! D106 D(1,10,14,2) -0.027 calculate D2E/DX2 analytically ! ! D107 D(1,10,14,7) 23.4765 calculate D2E/DX2 analytically ! ! D108 D(1,10,14,8) 48.8254 calculate D2E/DX2 analytically ! ! D109 D(1,10,14,15) 133.9835 calculate D2E/DX2 analytically ! ! D110 D(1,10,14,16) -79.5941 calculate D2E/DX2 analytically ! ! D111 D(9,10,14,2) 43.7331 calculate D2E/DX2 analytically ! ! D112 D(9,10,14,7) 67.2366 calculate D2E/DX2 analytically ! ! D113 D(9,10,14,8) 92.5855 calculate D2E/DX2 analytically ! ! D114 D(9,10,14,15) 177.7436 calculate D2E/DX2 analytically ! ! D115 D(9,10,14,16) -35.8339 calculate D2E/DX2 analytically ! ! D116 D(11,10,14,2) -115.9696 calculate D2E/DX2 analytically ! ! D117 D(11,10,14,7) -92.466 calculate D2E/DX2 analytically ! ! D118 D(11,10,14,8) -67.1172 calculate D2E/DX2 analytically ! ! D119 D(11,10,14,15) 18.0409 calculate D2E/DX2 analytically ! ! D120 D(11,10,14,16) 164.4634 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 -0.981665 1.206128 -0.239793 2 6 0 -1.407321 0.000248 0.302932 3 1 0 -1.781167 0.000844 1.311741 4 1 0 -1.296981 2.125980 0.220838 5 1 0 -0.845892 1.277465 -1.303023 6 6 0 -0.981675 -1.206287 -0.238535 7 1 0 -1.296930 -2.125454 0.223550 8 1 0 -0.846993 -1.279151 -1.301805 9 6 0 0.981433 1.206322 0.239808 10 6 0 1.407299 0.000551 -0.302988 11 1 0 1.781040 0.001208 -1.311835 12 1 0 1.296550 2.126273 -0.220765 13 1 0 0.845758 1.277549 1.303059 14 6 0 0.981986 -1.206058 0.238568 15 1 0 1.297414 -2.125184 -0.223482 16 1 0 0.847372 -1.278882 1.301850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389201 0.000000 3 H 2.121125 1.075851 0.000000 4 H 1.075980 2.130176 2.437357 0.000000 5 H 1.074235 2.127341 3.056386 1.801558 0.000000 6 C 2.412415 1.389276 2.121252 3.378527 2.705660 7 H 3.378390 2.130047 2.437168 4.251435 3.756824 8 H 2.706034 2.127443 3.056419 3.757107 2.556617 9 C 2.020835 2.676705 3.199090 2.457093 2.392594 10 C 2.676670 2.879102 3.574027 3.479221 2.776229 11 H 3.199007 3.573950 4.424078 4.042024 2.920561 12 H 2.457091 3.479248 4.042075 2.630859 2.545941 13 H 2.392690 2.776350 2.920751 2.546050 3.106982 14 C 3.146967 2.677333 3.200520 4.036891 3.447540 15 H 4.036348 3.479967 4.044078 5.000071 4.163795 16 H 3.449248 2.778066 2.923528 4.166525 4.023359 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074240 1.801494 0.000000 9 C 3.146949 4.036327 3.449245 0.000000 10 C 2.677276 3.479942 2.777968 1.389199 0.000000 11 H 3.200408 4.044008 2.923350 2.121147 1.075850 12 H 4.036903 5.000075 4.166574 1.075982 2.130193 13 H 3.447530 4.163758 4.023362 1.074236 2.127308 14 C 2.020791 2.457433 2.392334 2.412381 1.389273 15 H 2.457407 2.632577 2.545002 3.378375 2.130057 16 H 2.392377 2.545083 3.106428 2.705946 2.127433 11 12 13 14 15 11 H 0.000000 12 H 2.437430 0.000000 13 H 3.056381 1.801551 0.000000 14 C 2.121256 3.378516 2.705550 0.000000 15 H 2.437201 4.251458 3.756716 1.076001 0.000000 16 H 3.056421 3.757020 2.556432 1.074240 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977145 1.206054 0.257366 2 6 0 1.412542 0.000197 -0.277628 3 1 0 1.804430 0.000811 -1.279566 4 1 0 1.300623 2.125923 -0.197536 5 1 0 0.822310 1.277387 1.317988 6 6 0 0.977318 -1.206361 0.256120 7 1 0 1.300868 -2.125512 -0.200229 8 1 0 0.823582 -1.279229 1.316803 9 6 0 -0.977031 1.206132 -0.257385 10 6 0 -1.412498 0.000338 0.277688 11 1 0 -1.804282 0.000977 1.279665 12 1 0 -1.300416 2.126066 0.197456 13 1 0 -0.822302 1.277363 -1.318029 14 6 0 -0.977466 -1.206248 -0.256144 15 1 0 -1.301081 -2.125391 0.200176 16 1 0 -0.823789 -1.279068 -1.316838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905089 4.0330411 2.4713421 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 231.7512727717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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=4687468. SCF Done: E(RHF) = -231.619322304 A.U. after 1 cycles Convg = 0.1677D-08 -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= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.17D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.29D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D-11 1.37D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-12 3.90D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.80D-14 6.73D-08. Inverted reduced A of dimension 31 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= 6.98D-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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.57D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 303 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03226 -0.95520 -0.87205 Alpha occ. eigenvalues -- -0.76459 -0.74763 -0.65469 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52887 -0.50792 -0.50752 -0.50300 Alpha occ. eigenvalues -- -0.47899 -0.33702 -0.28110 Alpha virt. eigenvalues -- 0.14421 0.20665 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34106 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41870 0.53032 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57361 0.88001 0.88839 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12136 1.14685 1.20027 Alpha virt. eigenvalues -- 1.26117 1.28955 1.29579 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41956 1.43377 Alpha virt. eigenvalues -- 1.45973 1.48845 1.61270 1.62751 1.67683 Alpha virt. eigenvalues -- 1.77723 1.95817 2.00053 2.28250 2.30785 Alpha virt. eigenvalues -- 2.75389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373068 0.438487 -0.042391 0.387640 0.397086 -0.112814 2 C 0.438487 5.303645 0.407697 -0.044481 -0.049725 0.438434 3 H -0.042391 0.407697 0.468722 -0.002376 0.002274 -0.042368 4 H 0.387640 -0.044481 -0.002376 0.471721 -0.024065 0.003384 5 H 0.397086 -0.049725 0.002274 -0.024065 0.474349 0.000559 6 C -0.112814 0.438434 -0.042368 0.003384 0.000559 5.372869 7 H 0.003387 -0.044512 -0.002381 -0.000062 -0.000042 0.387645 8 H 0.000555 -0.049709 0.002273 -0.000042 0.001853 0.397078 9 C 0.093266 -0.055797 0.000213 -0.010551 -0.020976 -0.018457 10 C -0.055802 -0.052641 0.000010 0.001083 -0.006391 -0.055726 11 H 0.000213 0.000010 0.000004 -0.000016 0.000399 0.000221 12 H -0.010553 0.001083 -0.000016 -0.000292 -0.000561 0.000187 13 H -0.020969 -0.006388 0.000399 -0.000560 0.000958 0.000461 14 C -0.018456 -0.055717 0.000221 0.000187 0.000461 0.093408 15 H 0.000187 0.001083 -0.000016 0.000000 -0.000011 -0.010544 16 H 0.000460 -0.006368 0.000395 -0.000011 -0.000005 -0.020983 7 8 9 10 11 12 1 C 0.003387 0.000555 0.093266 -0.055802 0.000213 -0.010553 2 C -0.044512 -0.049709 -0.055797 -0.052641 0.000010 0.001083 3 H -0.002381 0.002273 0.000213 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 -0.010551 0.001083 -0.000016 -0.000292 5 H -0.000042 0.001853 -0.020976 -0.006391 0.000399 -0.000561 6 C 0.387645 0.397078 -0.018457 -0.055726 0.000221 0.000187 7 H 0.471834 -0.024082 0.000187 0.001083 -0.000016 0.000000 8 H -0.024082 0.474371 0.000459 -0.006371 0.000395 -0.000011 9 C 0.000187 0.000459 5.373077 0.438486 -0.042386 0.387641 10 C 0.001083 -0.006371 0.438486 5.303669 0.407695 -0.044478 11 H -0.000016 0.000395 -0.042386 0.407695 0.468713 -0.002376 12 H 0.000000 -0.000011 0.387641 -0.044478 -0.002376 0.471720 13 H -0.000011 -0.000005 0.397087 -0.049730 0.002274 -0.024066 14 C -0.010542 -0.020988 -0.112827 0.438434 -0.042366 0.003384 15 H -0.000290 -0.000564 0.003387 -0.044511 -0.002381 -0.000062 16 H -0.000564 0.000957 0.000555 -0.049711 0.002273 -0.000042 13 14 15 16 1 C -0.020969 -0.018456 0.000187 0.000460 2 C -0.006388 -0.055717 0.001083 -0.006368 3 H 0.000399 0.000221 -0.000016 0.000395 4 H -0.000560 0.000187 0.000000 -0.000011 5 H 0.000958 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093408 -0.010544 -0.020983 7 H -0.000011 -0.010542 -0.000290 -0.000564 8 H -0.000005 -0.020988 -0.000564 0.000957 9 C 0.397087 -0.112827 0.003387 0.000555 10 C -0.049730 0.438434 -0.044511 -0.049711 11 H 0.002274 -0.042366 -0.002381 0.002273 12 H -0.024066 0.003384 -0.000062 -0.000042 13 H 0.474349 0.000558 -0.000042 0.001853 14 C 0.000558 5.372870 0.387646 0.397078 15 H -0.000042 0.387646 0.471830 -0.024081 16 H 0.001853 0.397078 -0.024081 0.474363 Mulliken atomic charges: 1 1 C -0.433363 2 C -0.225102 3 H 0.207340 4 H 0.218443 5 H 0.223836 6 C -0.433355 7 H 0.218366 8 H 0.223830 9 C -0.433363 10 C -0.225099 11 H 0.207343 12 H 0.218443 13 H 0.223832 14 C -0.433352 15 H 0.218369 16 H 0.223830 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008916 2 C -0.017761 6 C 0.008841 9 C 0.008913 10 C -0.017756 14 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084151 2 C -0.212331 3 H 0.027424 4 H 0.018047 5 H -0.009693 6 C 0.084198 7 H 0.017913 8 H -0.009703 9 C 0.084135 10 C -0.212325 11 H 0.027431 12 H 0.018048 13 H -0.009694 14 C 0.084177 15 H 0.017918 16 H -0.009696 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092505 2 C -0.184907 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092407 7 H 0.000000 8 H 0.000000 9 C 0.092489 10 C -0.184894 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092400 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0015 Z= 0.0000 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6416 ZZ= -36.8753 XY= 0.0004 XZ= -2.0256 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3225 ZZ= 2.0888 XY= 0.0004 XZ= -2.0256 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0126 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0013 XXZ= -0.0010 XZZ= -0.0006 YZZ= -0.0037 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7113 YYYY= -308.2401 ZZZZ= -86.4938 XXXY= 0.0030 XXXZ= -13.2404 YYYX= 0.0007 YYYZ= 0.0005 ZZZX= -2.6535 ZZZY= 0.0002 XXYY= -111.5022 XXZZ= -73.4704 YYZZ= -68.8205 XXYZ= 0.0000 YYXZ= -4.0274 ZZXY= 0.0001 N-N= 2.317512727717D+02 E-N=-1.001843289847D+03 KE= 2.312265254544D+02 Exact polarizability: 64.157 0.000 70.949 -5.794 0.000 49.766 Approx polarizability: 63.857 0.000 69.202 -7.392 0.000 45.877 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 --- -817.8712 -0.0012 -0.0008 -0.0006 0.8803 2.6048 Low frequencies --- 3.5943 209.5112 395.8342 ****** 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 -- -817.8712 209.5112 395.8342 Red. masses -- 9.8843 2.2192 6.7667 Frc consts -- 3.8955 0.0574 0.6247 IR Inten -- 5.8315 1.5756 0.0000 Raman Activ -- 0.0001 0.0000 16.9651 Depolar (P) -- 0.4653 0.2872 0.3824 Depolar (U) -- 0.6351 0.4463 0.5532 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 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 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 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 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 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 -- 419.1401 422.0049 497.0366 Red. masses -- 4.3760 1.9981 1.8039 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0005 6.3620 0.0000 Raman Activ -- 17.2359 0.0016 3.8839 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 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 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 11 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9956 574.6793 876.1756 Red. masses -- 1.5776 2.6367 1.6026 Frc consts -- 0.2591 0.5131 0.7249 IR Inten -- 1.2896 0.0000 171.3101 Raman Activ -- 0.0000 36.1719 0.0065 Depolar (P) -- 0.7500 0.7495 0.7227 Depolar (U) -- 0.8571 0.8568 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 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 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 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 0.15 -0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 11 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 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 -- 876.6166 905.1933 909.6161 Red. masses -- 1.3914 1.1815 1.1446 Frc consts -- 0.6300 0.5704 0.5580 IR Inten -- 0.1133 30.1454 0.0014 Raman Activ -- 9.7520 0.0002 0.7382 Depolar (P) -- 0.7226 0.6805 0.7500 Depolar (U) -- 0.8390 0.8099 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 4 1 0.30 0.02 0.15 -0.42 0.02 -0.17 0.21 0.11 0.26 5 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.30 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.25 8 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 10 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 12 1 -0.32 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 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 -- 1019.0964 1087.2526 1097.1855 Red. masses -- 1.2972 1.9463 1.2732 Frc consts -- 0.7937 1.3556 0.9031 IR Inten -- 3.5051 0.0000 38.4746 Raman Activ -- 0.0001 36.2810 0.0001 Depolar (P) -- 0.2415 0.1281 0.7486 Depolar (U) -- 0.3890 0.2272 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 4 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.24 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 -0.02 0.15 -0.22 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 9 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.02 0.15 0.22 -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 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3842 1135.3713 1137.1454 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7604 1.2930 0.7817 IR Inten -- 0.0014 4.2855 2.7719 Raman Activ -- 3.5517 0.0000 0.0000 Depolar (P) -- 0.7500 0.7496 0.5520 Depolar (U) -- 0.8571 0.8569 0.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 4 1 -0.26 0.16 0.10 0.31 -0.26 -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 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 0.25 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 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 0.25 -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 -- 1164.8796 1221.8363 1247.2161 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0051 1.0299 1.1301 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9517 12.5361 7.7203 Depolar (P) -- 0.6636 0.0858 0.7500 Depolar (U) -- 0.7978 0.1580 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 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 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 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 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 10 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 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 -- 1266.9921 1367.9060 1391.5191 Red. masses -- 1.3423 1.4596 1.8724 Frc consts -- 1.2696 1.6091 2.1361 IR Inten -- 6.2066 2.9357 0.0001 Raman Activ -- 0.0000 0.0002 23.8582 Depolar (P) -- 0.7304 0.6063 0.2104 Depolar (U) -- 0.8442 0.7549 0.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 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 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 12 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 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 0.20 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9504 1414.3736 1575.2800 Red. masses -- 1.3654 1.9616 1.4005 Frc consts -- 1.6038 2.3120 2.0476 IR Inten -- 0.0005 1.1744 4.9138 Raman Activ -- 26.1081 0.0109 0.0000 Depolar (P) -- 0.7500 0.7498 0.6125 Depolar (U) -- 0.8571 0.8570 0.7597 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.00 0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 4 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.08 -0.20 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.00 -0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 12 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.08 0.20 0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9746 1677.7185 1679.4472 Red. masses -- 1.2438 1.4325 1.2233 Frc consts -- 1.8901 2.3757 2.0328 IR Inten -- 0.0000 0.1980 11.4996 Raman Activ -- 18.3229 0.0001 0.0000 Depolar (P) -- 0.7500 0.5808 0.7486 Depolar (U) -- 0.8571 0.7348 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -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 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 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 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 11 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 12 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.01 0.11 -0.34 -0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 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 -- 1680.7030 1732.0722 3299.1922 Red. masses -- 1.2187 2.5184 1.0604 Frc consts -- 2.0282 4.4515 6.8005 IR Inten -- 0.0000 0.0000 18.6206 Raman Activ -- 18.7560 3.3534 0.9423 Depolar (P) -- 0.7470 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 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.09 0.27 -0.14 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.21 6 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.12 -0.36 -0.19 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.30 9 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.09 -0.27 -0.14 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.21 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.12 0.36 -0.19 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.30 34 35 36 A A A Frequencies -- 3299.7079 3303.9942 3306.0649 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8396 6.8074 IR Inten -- 0.3666 0.0365 42.1238 Raman Activ -- 47.7022 148.6848 0.1056 Depolar (P) -- 0.7500 0.2696 0.3308 Depolar (U) -- 0.8571 0.4247 0.4971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.01 0.00 -0.04 0.14 0.00 -0.36 0.00 0.00 0.01 4 1 -0.12 -0.36 0.19 -0.10 -0.28 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 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.09 -0.27 -0.14 -0.11 0.30 0.16 -0.11 0.30 0.16 8 1 -0.05 -0.01 0.28 0.04 0.01 -0.24 0.05 0.02 -0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 0.01 0.00 -0.04 -0.14 0.00 0.36 0.00 0.00 -0.01 12 1 -0.12 0.36 0.19 0.10 -0.28 -0.15 -0.11 0.32 0.17 13 1 0.06 0.01 -0.35 -0.04 -0.01 0.22 0.06 0.02 -0.34 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.09 0.27 -0.14 0.11 0.30 -0.16 0.11 0.30 -0.16 16 1 -0.05 0.01 0.28 -0.04 0.01 0.24 -0.05 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8819 3319.4691 3372.5312 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4695 IR Inten -- 26.6008 0.0003 6.2322 Raman Activ -- 0.0021 320.3430 0.0296 Depolar (P) -- 0.1514 0.1411 0.6802 Depolar (U) -- 0.2631 0.2474 0.8096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 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 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.35 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 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 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.35 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 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 0.02 0.26 -0.06 0.03 0.37 40 41 42 A A A Frequencies -- 3378.1594 3378.5239 3383.0410 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0019 0.0095 43.2734 Raman Activ -- 124.7155 93.2598 0.0162 Depolar (P) -- 0.6439 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 4 1 0.10 0.29 -0.14 0.09 0.28 -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 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 -0.09 0.26 0.13 8 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 12 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.36 0.05 0.03 -0.36 -0.06 -0.03 0.37 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 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 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.14621 447.48892 730.26766 X 0.99990 0.00003 -0.01383 Y -0.00003 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19356 0.11861 Rotational constants (GHZ): 4.59051 4.03304 2.47134 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.2 (Joules/Mol) 95.77083 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.52 603.05 607.17 715.12 (Kelvin) 759.67 826.83 1260.62 1261.25 1302.37 1308.73 1466.25 1564.31 1578.60 1593.28 1633.54 1636.10 1676.00 1757.95 1794.46 1822.92 1968.11 2002.08 2031.48 2034.97 2266.47 2310.64 2413.86 2416.35 2418.15 2492.06 4746.80 4747.54 4753.70 4756.68 4772.25 4775.97 4852.31 4860.41 4860.94 4867.44 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.889 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 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 0.815822D-57 -57.088404 -131.450909 Total V=0 0.129426D+14 13.112021 30.191543 Vib (Bot) 0.217542D-69 -69.662457 -160.403736 Vib (Bot) 1 0.948184D+00 -0.023107 -0.053207 Vib (Bot) 2 0.451649D+00 -0.345199 -0.794850 Vib (Bot) 3 0.419203D+00 -0.377576 -0.869400 Vib (Bot) 4 0.415445D+00 -0.381486 -0.878404 Vib (Bot) 5 0.331535D+00 -0.479471 -1.104023 Vib (Bot) 6 0.303463D+00 -0.517894 -1.192494 Vib (Bot) 7 0.266572D+00 -0.574186 -1.322111 Vib (V=0) 0.345118D+01 0.537968 1.238716 Vib (V=0) 1 0.157194D+01 0.196436 0.452310 Vib (V=0) 2 0.117379D+01 0.069589 0.160234 Vib (V=0) 3 0.115248D+01 0.061634 0.141917 Vib (V=0) 4 0.115007D+01 0.060725 0.139825 Vib (V=0) 5 0.109993D+01 0.041365 0.095246 Vib (V=0) 6 0.108488D+01 0.035384 0.081474 Vib (V=0) 7 0.106662D+01 0.028011 0.064497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128309D+06 5.108256 11.762193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028426 0.000003206 0.000032558 2 6 -0.000004248 0.000000819 0.000003795 3 1 0.000007785 -0.000005645 0.000003319 4 1 -0.000026365 -0.000000052 -0.000009029 5 1 -0.000004394 0.000001363 0.000003950 6 6 0.000045030 -0.000016538 0.000005279 7 1 0.000000632 -0.000003131 -0.000018270 8 1 0.000000174 0.000019760 0.000000368 9 6 -0.000022030 0.000004090 -0.000032977 10 6 0.000012142 -0.000000397 0.000005216 11 1 -0.000006770 -0.000004075 -0.000003117 12 1 0.000023751 -0.000002084 0.000005979 13 1 -0.000002369 0.000002927 -0.000004085 14 6 -0.000050261 -0.000017006 -0.000010634 15 1 -0.000000528 -0.000002406 0.000017864 16 1 -0.000000976 0.000019170 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050261 RMS 0.000015802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010516 RMS 0.000003250 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 --- -0.03003 0.00240 0.00452 0.00653 0.00739 Eigenvalues --- 0.00889 0.00940 0.01091 0.01218 0.01530 Eigenvalues --- 0.01704 0.01813 0.01929 0.01942 0.02124 Eigenvalues --- 0.02166 0.02338 0.02365 0.02718 0.02861 Eigenvalues --- 0.03614 0.03870 0.04665 0.04827 0.04883 Eigenvalues --- 0.05525 0.06489 0.08548 0.21540 0.26156 Eigenvalues --- 0.26256 0.27189 0.28073 0.28096 0.28584 Eigenvalues --- 0.29882 0.31017 0.32938 0.33867 0.36492 Eigenvalues --- 0.39008 0.39055 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R18 R12 1 -0.31038 0.31036 -0.19486 -0.19485 0.19467 R6 D110 D42 D6 D103 1 0.19467 -0.12530 -0.12530 -0.12517 -0.12516 Angle between quadratic step and forces= 45.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054356 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62521 0.00000 0.00000 0.00013 0.00013 2.62534 R2 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R3 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R4 3.81882 0.00000 0.00000 -0.00076 -0.00076 3.81806 R5 5.05817 0.00000 0.00000 0.00017 0.00017 5.05834 R6 4.64323 0.00001 0.00000 0.00008 0.00008 4.64331 R7 4.52153 -0.00001 0.00000 -0.00083 -0.00083 4.52070 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62535 0.00001 0.00000 -0.00001 -0.00001 2.62534 R10 5.05824 0.00000 0.00000 0.00010 0.00010 5.05834 R11 5.05943 -0.00001 0.00000 -0.00108 -0.00108 5.05834 R12 4.64323 0.00001 0.00000 0.00008 0.00008 4.64331 R13 4.52135 0.00000 0.00000 -0.00065 -0.00065 4.52070 R14 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 5.05932 0.00000 0.00000 -0.00098 -0.00098 5.05834 R17 3.81874 -0.00001 0.00000 -0.00068 -0.00068 3.81806 R18 4.64383 -0.00001 0.00000 -0.00052 -0.00052 4.64331 R19 4.52094 -0.00001 0.00000 -0.00024 -0.00024 4.52070 R20 4.64388 -0.00001 0.00000 -0.00057 -0.00057 4.64331 R21 4.52086 -0.00001 0.00000 -0.00016 -0.00016 4.52070 R22 2.62521 0.00000 0.00000 0.00013 0.00013 2.62534 R23 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R24 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R25 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R26 2.62535 0.00001 0.00000 -0.00001 -0.00001 2.62534 R27 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R28 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07721 0.00000 0.00000 -0.00013 -0.00013 2.07707 A2 2.07492 0.00000 0.00000 -0.00018 -0.00018 2.07474 A3 1.46231 0.00000 0.00000 -0.00015 -0.00015 1.46216 A4 2.22199 0.00000 0.00000 0.00028 0.00028 2.22228 A5 1.57881 0.00000 0.00000 0.00073 0.00073 1.57954 A6 1.98667 0.00000 0.00000 -0.00015 -0.00015 1.98651 A7 2.28724 0.00001 0.00000 0.00039 0.00039 2.28763 A8 1.51903 0.00001 0.00000 0.00078 0.00078 1.51981 A9 1.49297 0.00001 0.00000 0.00001 0.00001 1.49297 A10 1.46433 0.00000 0.00000 0.00054 0.00054 1.46488 A11 1.43599 0.00000 0.00000 -0.00031 -0.00031 1.43568 A12 2.14088 0.00000 0.00000 0.00004 0.00004 2.14092 A13 0.85172 0.00000 0.00000 -0.00004 -0.00004 0.85169 A14 0.85927 0.00000 0.00000 0.00003 0.00003 0.85930 A15 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077 A16 2.06272 0.00000 0.00000 0.00011 0.00011 2.06283 A17 2.10333 0.00000 0.00000 -0.00019 -0.00019 2.10314 A18 1.67928 0.00000 0.00000 0.00015 0.00015 1.67943 A19 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A20 1.90919 0.00000 0.00000 0.00043 0.00043 1.90962 A21 1.91017 0.00000 0.00000 -0.00055 -0.00055 1.90962 A22 1.67971 0.00000 0.00000 -0.00028 -0.00028 1.67943 A23 0.93481 0.00000 0.00000 0.00008 0.00008 0.93489 A24 2.07686 0.00000 0.00000 0.00022 0.00022 2.07707 A25 2.07497 -0.00001 0.00000 -0.00023 -0.00023 2.07474 A26 1.46187 0.00000 0.00000 0.00029 0.00029 1.46216 A27 2.22245 0.00000 0.00000 -0.00017 -0.00018 2.22228 A28 1.58044 0.00000 0.00000 -0.00090 -0.00090 1.57954 A29 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A30 2.28742 0.00000 0.00000 0.00021 0.00021 2.28763 A31 1.52044 0.00000 0.00000 -0.00064 -0.00064 1.51981 A32 1.49228 0.00000 0.00000 0.00069 0.00069 1.49297 A33 1.46548 0.00000 0.00000 -0.00060 -0.00060 1.46487 A34 1.43480 0.00001 0.00000 0.00088 0.00088 1.43569 A35 2.14050 0.00000 0.00000 0.00041 0.00041 2.14092 A36 0.85149 0.00000 0.00000 0.00020 0.00020 0.85169 A37 0.85923 0.00000 0.00000 0.00008 0.00008 0.85930 A38 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A39 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A40 0.85929 0.00000 0.00000 0.00001 0.00001 0.85930 A41 1.46229 0.00000 0.00000 -0.00013 -0.00013 1.46216 A42 2.28723 0.00001 0.00000 0.00041 0.00041 2.28763 A43 1.46442 0.00000 0.00000 0.00046 0.00046 1.46488 A44 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A45 2.22196 0.00000 0.00000 0.00032 0.00032 2.22228 A46 1.51903 0.00001 0.00000 0.00078 0.00078 1.51981 A47 1.43610 0.00000 0.00000 -0.00041 -0.00041 1.43568 A48 1.57878 0.00000 0.00000 0.00076 0.00076 1.57954 A49 1.49295 0.00001 0.00000 0.00003 0.00003 1.49297 A50 2.14101 0.00000 0.00000 -0.00009 -0.00009 2.14092 A51 2.07724 0.00000 0.00000 -0.00016 -0.00016 2.07707 A52 2.07487 0.00000 0.00000 -0.00013 -0.00013 2.07474 A53 1.98665 0.00000 0.00000 -0.00014 -0.00014 1.98651 A54 0.93484 0.00000 0.00000 0.00005 0.00005 0.93489 A55 1.90913 0.00000 0.00000 0.00049 0.00049 1.90962 A56 1.67976 0.00000 0.00000 -0.00032 -0.00032 1.67943 A57 1.67931 0.00000 0.00000 0.00012 0.00012 1.67943 A58 1.91010 0.00000 0.00000 -0.00048 -0.00048 1.90962 A59 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A60 2.10329 0.00000 0.00000 -0.00015 -0.00015 2.10314 A61 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A62 0.85147 0.00000 0.00000 0.00022 0.00022 0.85169 A63 0.85922 0.00000 0.00000 0.00008 0.00008 0.85930 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0.00105 1.38819 D7 2.02400 0.00000 0.00000 -0.00004 -0.00004 2.02396 D8 -0.76331 0.00000 0.00000 0.00015 0.00015 -0.76316 D9 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D10 1.61136 0.00000 0.00000 0.00094 0.00094 1.61230 D11 -1.17595 0.00000 0.00000 0.00114 0.00114 -1.17482 D12 -0.41311 0.00000 0.00000 0.00146 0.00146 -0.41166 D13 1.17103 0.00000 0.00000 0.00005 0.00005 1.17108 D14 -1.61628 0.00000 0.00000 0.00024 0.00024 -1.61604 D15 -0.85344 0.00000 0.00000 0.00057 0.00057 -0.85288 D16 0.39430 0.00000 0.00000 0.00004 0.00004 0.39434 D17 2.14486 0.00000 0.00000 -0.00089 -0.00089 2.14397 D18 0.00091 0.00000 0.00000 -0.00091 -0.00091 0.00000 D19 2.55001 0.00000 0.00000 -0.00011 -0.00011 2.54989 D20 -1.98261 0.00000 0.00000 -0.00105 -0.00105 -1.98366 D21 2.15662 0.00000 0.00000 -0.00107 -0.00107 2.15555 D22 -1.70045 0.00000 0.00000 0.00030 0.00030 -1.70015 D23 0.05011 0.00000 0.00000 -0.00063 -0.00063 0.04948 D24 -2.09384 0.00000 0.00000 -0.00065 -0.00065 -2.09449 D25 3.09812 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 35.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 16:10:39 2012.