Entering Link 1 = C:\G09W\l1.exe PID= 2164. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\BOAT631g.chk -------------------------------------------------- # opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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; -------- boat631g -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06996 1.20632 0.17842 C -1.38976 -0.00003 -0.41408 C -1.06996 -1.20639 0.17835 C 1.06999 -1.20637 0.17832 C 1.38976 0.00002 -0.41408 C 1.06993 1.20634 0.17845 H -1.27553 2.12393 -0.3403 H -1.56782 0.00007 -1.47564 H 1.56782 0.00014 -1.47564 H 1.09614 1.28089 1.24976 H 1.27549 2.12397 -0.34024 H -1.0962 1.28091 1.24973 H -1.27659 -2.12416 -0.33968 H -1.09587 -1.28048 1.24973 H 1.09592 -1.28049 1.2497 H 1.27663 -2.12412 -0.33974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4177 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5714 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7795 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4175 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5724 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5724 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4175 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5714 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4177 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3852 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6458 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1106 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.865 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8608 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.0497 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.8358 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6893 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3684 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 65.0279 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4583 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6688 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6148 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6162 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4699 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.5217 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3838 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6603 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8368 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0999 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8703 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6765 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0972 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.9082 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 65.0082 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.4352 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3571 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.384 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8718 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0986 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8371 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.66 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3572 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4335 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.9085 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 65.0079 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.099 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6764 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.616 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.615 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.5217 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6688 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.4699 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.385 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8635 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8605 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6461 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.1119 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.46 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.8355 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3684 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6894 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 65.0283 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.0478 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7628 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0008 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.8974 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 175.9756 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2119 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.3154 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.6611 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.1025 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.9991 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.8516 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.0879 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.8087 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.4325 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.1961 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9073 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0017 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7638 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.0544 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4036 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.6539 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.8303 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0008 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.2914 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1666 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.109 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0673 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.8951 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.3955 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9375 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.0049 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.8286 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.6887 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0013 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1516 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0013 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.6862 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.161 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1584 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1541 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0013 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0017 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0008 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7622 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8967 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0651 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.8281 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.8307 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.1113 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.6518 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.0071 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.168 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.4049 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9362 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.2902 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.0533 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.3944 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0008 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.0902 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1947 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.2131 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.1003 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.7644 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8537 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.4312 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -175.9767 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.6633 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.8958 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.8065 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.9086 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.3165 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.9969 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.069959 1.206324 0.178423 2 6 0 -1.389758 -0.000027 -0.414075 3 6 0 -1.069958 -1.206393 0.178345 4 6 0 1.069991 -1.206373 0.178318 5 6 0 1.389758 0.000016 -0.414075 6 6 0 1.069926 1.206344 0.178450 7 1 0 -1.275533 2.123933 -0.340296 8 1 0 -1.567816 0.000066 -1.475637 9 1 0 1.567816 0.000138 -1.475637 10 1 0 1.096142 1.280893 1.249756 11 1 0 1.275489 2.123974 -0.340236 12 1 0 -1.096196 1.280908 1.249725 13 1 0 -1.276590 -2.124158 -0.339679 14 1 0 -1.095865 -1.280480 1.249726 15 1 0 1.095919 -1.280494 1.249696 16 1 0 1.276634 -2.124117 -0.339739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224980 2.802957 2.139949 0.000000 5 C 2.802934 2.779516 2.802960 1.381505 0.000000 6 C 2.139885 2.802938 3.224966 2.412717 1.381523 7 H 1.073935 2.128308 3.376732 4.106261 3.408848 8 H 2.106854 1.076391 2.106908 3.339025 3.142317 9 H 3.338960 3.142317 3.339046 2.106909 1.076391 10 H 2.417707 3.254042 3.467925 2.708349 2.120186 11 H 2.571423 3.408867 4.106263 3.376735 2.128311 12 H 1.074216 2.120190 2.708359 3.467974 3.254056 13 H 3.376868 2.128444 1.073936 2.572371 3.409848 14 H 2.707869 2.119945 1.074252 2.417507 3.253648 15 H 3.467408 3.253663 2.417500 1.074252 2.119948 16 H 4.106924 3.409829 2.572377 1.073936 2.128442 6 7 8 9 10 6 C 0.000000 7 H 2.571429 0.000000 8 H 3.338981 2.425951 0.000000 9 H 2.106853 3.726142 3.135632 0.000000 10 H 1.074217 2.977218 4.020567 3.048045 0.000000 11 H 1.073935 2.551022 3.726192 2.425958 1.808598 12 H 2.417700 1.808596 3.048045 4.020563 2.192338 13 H 4.106926 4.248091 2.426426 3.727423 4.444157 14 H 3.467359 3.761712 3.047973 4.020296 3.371280 15 H 2.707879 4.443195 4.020293 3.047974 2.561387 16 H 3.376865 4.955753 3.727374 2.426419 3.762069 11 12 13 14 15 11 H 0.000000 12 H 2.977184 0.000000 13 H 4.955778 3.762077 0.000000 14 H 4.443153 2.561388 1.808497 0.000000 15 H 3.761719 3.371372 2.977697 2.191784 0.000000 16 H 4.248091 4.444200 2.553224 2.977730 1.808497 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 1.069959 -1.206324 0.178423 2 6 0 1.389758 0.000028 -0.414075 3 6 0 1.069958 1.206393 0.178345 4 6 0 -1.069991 1.206373 0.178318 5 6 0 -1.389758 -0.000016 -0.414075 6 6 0 -1.069926 -1.206344 0.178450 7 1 0 1.275534 -2.123932 -0.340296 8 1 0 1.567816 -0.000065 -1.475637 9 1 0 -1.567816 -0.000138 -1.475637 10 1 0 -1.096142 -1.280893 1.249756 11 1 0 -1.275488 -2.123974 -0.340236 12 1 0 1.096196 -1.280908 1.249725 13 1 0 1.276589 2.124159 -0.339679 14 1 0 1.095865 1.280480 1.249726 15 1 0 -1.095919 1.280494 1.249696 16 1 0 -1.276635 2.124117 -0.339739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349097 3.7587300 2.3802618 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299947853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472099 A.U. after 12 cycles Convg = 0.7462D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.46D-02 6.98D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.18D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.34D-05. 20 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.89D-06. Inverted reduced A of dimension 200 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. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75957 -0.69097 -0.63891 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48257 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35301 -0.34424 Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20688 Alpha virt. eigenvalues -- 0.00094 0.02223 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14694 0.17900 0.18951 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26942 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41457 0.48176 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55703 0.55981 0.57933 0.61241 0.62066 Alpha virt. eigenvalues -- 0.64043 0.64994 0.67850 0.72206 0.74162 Alpha virt. eigenvalues -- 0.78741 0.80552 0.84664 0.86285 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93643 Alpha virt. eigenvalues -- 0.95247 0.96988 0.99366 1.02552 1.13160 Alpha virt. eigenvalues -- 1.15343 1.22142 1.24560 1.29300 1.42458 Alpha virt. eigenvalues -- 1.52155 1.55513 1.56337 1.63386 1.66357 Alpha virt. eigenvalues -- 1.73482 1.77621 1.82363 1.86826 1.91886 Alpha virt. eigenvalues -- 1.97191 2.03264 2.05888 2.07521 2.10069 Alpha virt. eigenvalues -- 2.10205 2.17885 2.19780 2.27042 2.27188 Alpha virt. eigenvalues -- 2.32429 2.33678 2.38863 2.52109 2.53136 Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82973 2.87280 Alpha virt. eigenvalues -- 2.92558 4.14223 4.27743 4.31846 4.40364 Alpha virt. eigenvalues -- 4.43176 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096632 0.575849 -0.041895 -0.025143 -0.029085 0.108790 2 C 0.575849 4.718033 0.575887 -0.029068 -0.050083 -0.029086 3 C -0.041895 0.575887 5.096524 0.108845 -0.029069 -0.025142 4 C -0.025143 -0.029068 0.108845 5.096527 0.575886 -0.041895 5 C -0.029085 -0.050083 -0.029069 0.575886 4.718033 0.575850 6 C 0.108790 -0.029086 -0.025142 -0.041895 0.575850 5.096630 7 H 0.366580 -0.025942 0.005718 0.000257 0.000408 -0.008870 8 H -0.056203 0.380603 -0.056209 0.000434 -0.001402 0.000438 9 H 0.000438 -0.001402 0.000434 -0.056209 0.380603 -0.056203 10 H -0.014687 -0.001678 0.001408 -0.009742 -0.035261 0.372705 11 H -0.008870 0.000408 0.000257 0.005718 -0.025942 0.366580 12 H 0.372705 -0.035260 -0.009742 0.001408 -0.001678 -0.014687 13 H 0.005718 -0.025935 0.366579 -0.008859 0.000408 0.000257 14 H -0.009744 -0.035293 0.372692 -0.014706 -0.001682 0.001412 15 H 0.001412 -0.001682 -0.014706 0.372692 -0.035293 -0.009744 16 H 0.000257 0.000408 -0.008858 0.366579 -0.025935 0.005718 7 8 9 10 11 12 1 C 0.366580 -0.056203 0.000438 -0.014687 -0.008870 0.372705 2 C -0.025942 0.380603 -0.001402 -0.001678 0.000408 -0.035260 3 C 0.005718 -0.056209 0.000434 0.001408 0.000257 -0.009742 4 C 0.000257 0.000434 -0.056209 -0.009742 0.005718 0.001408 5 C 0.000408 -0.001402 0.380603 -0.035261 -0.025942 -0.001678 6 C -0.008870 0.000438 -0.056203 0.372705 0.366580 -0.014687 7 H 0.567307 -0.007520 0.000077 0.001115 -0.002171 -0.042045 8 H -0.007520 0.619640 -0.000458 -0.000072 0.000077 0.006182 9 H 0.000077 -0.000458 0.619640 0.006182 -0.007520 -0.000072 10 H 0.001115 -0.000072 0.006182 0.574834 -0.042045 -0.005142 11 H -0.002171 0.000077 -0.007520 -0.042045 0.567306 0.001115 12 H -0.042045 0.006182 -0.000072 -0.005142 0.001115 0.574832 13 H -0.000240 -0.007512 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006185 -0.000072 -0.000227 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006185 0.005329 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007512 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009744 0.001412 0.000257 2 C -0.025935 -0.035293 -0.001682 0.000408 3 C 0.366579 0.372692 -0.014706 -0.008858 4 C -0.008859 -0.014706 0.372692 0.366579 5 C 0.000408 -0.001682 -0.035293 -0.025935 6 C 0.000257 0.001412 -0.009744 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007512 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007512 10 H -0.000011 -0.000227 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005329 -0.000226 -0.000011 13 H 0.567290 -0.042051 0.001115 -0.002163 14 H -0.042051 0.574943 -0.005143 0.001115 15 H 0.001115 -0.005143 0.574941 -0.042051 16 H -0.002163 0.001115 -0.042051 0.567290 Mulliken atomic charges: 1 1 C -0.342755 2 C -0.015759 3 C -0.342721 4 C -0.342722 5 C -0.015759 6 C -0.342754 7 H 0.145392 8 H 0.115810 9 H 0.115810 10 H 0.147345 11 H 0.145392 12 H 0.147346 13 H 0.145381 14 H 0.147306 15 H 0.147307 16 H 0.145381 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050018 2 C 0.100052 3 C -0.050034 4 C -0.050035 5 C 0.100052 6 C -0.050017 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861171 2 C -0.425664 3 C -0.861425 4 C -0.861428 5 C -0.425664 6 C -0.861168 7 H 0.496032 8 H 0.400329 9 H 0.400329 10 H 0.377865 11 H 0.496035 12 H 0.377871 13 H 0.496378 14 H 0.377650 15 H 0.377656 16 H 0.496375 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012732 2 C -0.025335 3 C 0.012603 4 C 0.012603 5 C -0.025335 6 C 0.012732 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6460 YY= -35.5359 ZZ= -35.4737 XY= -0.0001 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7608 YY= 2.3493 ZZ= 2.4115 XY= -0.0001 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0007 ZZZ= 1.1658 XYY= 0.0000 XXY= 0.0077 XXZ= -2.1699 XZZ= 0.0000 YZZ= -0.0045 YYZ= -1.5942 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3464 YYYY= -311.9527 ZZZZ= -93.7935 XXXY= -0.0004 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0025 ZZZX= 0.0000 ZZZY= -0.0020 XXYY= -115.8657 XXZZ= -75.5256 YYZZ= -68.7284 XXYZ= -0.0045 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 2.288299947853D+02 E-N=-1.000079420852D+03 KE= 2.325246815437D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.738 0.000 133.406 0.000 -0.003 79.725 Calling FoFJK, ICntrl= 100147 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 0.002453892 0.002045048 -0.001245198 2 6 -0.009570387 0.000009530 0.002324350 3 6 0.002414294 -0.002048048 -0.001155057 4 6 -0.002414276 -0.002047898 -0.001155235 5 6 0.009570383 0.000009211 0.002324316 6 6 -0.002453908 0.002045116 -0.001244376 7 1 -0.002902956 0.008247498 -0.003790537 8 1 -0.000998557 -0.000003835 -0.010211054 9 1 0.000998558 -0.000003571 -0.010211058 10 1 0.000741839 0.001031818 0.008957658 11 1 0.002902754 0.008247579 -0.003790394 12 1 -0.000741993 0.001031822 0.008958274 13 1 -0.002858690 -0.008241005 -0.003821102 14 1 -0.000743152 -0.001041133 0.008940319 15 1 0.000743300 -0.001041188 0.008940271 16 1 0.002858897 -0.008240943 -0.003821178 ------------------------------------------------------------------- Cartesian Forces: Max 0.010211058 RMS 0.004874669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012447738 RMS 0.002964144 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01563 0.00119 0.00453 0.00491 0.00632 Eigenvalues --- 0.01010 0.01162 0.01266 0.01441 0.01460 Eigenvalues --- 0.01482 0.01621 0.01645 0.01707 0.02328 Eigenvalues --- 0.02362 0.03282 0.04501 0.05584 0.06093 Eigenvalues --- 0.07566 0.07613 0.08223 0.08694 0.08838 Eigenvalues --- 0.09416 0.09541 0.09750 0.28350 0.28822 Eigenvalues --- 0.28956 0.29085 0.29497 0.30025 0.32365 Eigenvalues --- 0.33112 0.37137 0.37914 0.38489 0.38953 Eigenvalues --- 0.40702 0.53894 Eigenvectors required to have negative eigenvalues: R2 R10 R14 R16 R22 1 0.33724 -0.33724 -0.22800 -0.22800 0.22779 R5 D14 D59 D51 D24 1 0.22778 0.13398 -0.13398 -0.13390 0.13389 RFO step: Lambda0=2.881395801D-09 Lambda=-4.53152142D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01754235 RMS(Int)= 0.00008792 Iteration 2 RMS(Cart)= 0.00005371 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.01243 0.00000 0.02268 0.02268 2.63338 R2 4.04380 -0.00130 0.00000 0.06144 0.06143 4.10523 R3 2.02944 0.00681 0.00000 0.02326 0.02321 2.05265 R4 4.56880 0.00203 0.00000 0.05385 0.05379 4.62259 R5 4.85928 0.00273 0.00000 0.08745 0.08752 4.94681 R6 2.02997 0.00671 0.00000 0.02267 0.02270 2.05267 R7 2.61066 0.01245 0.00000 0.02275 0.02275 2.63342 R8 5.25252 0.00317 0.00000 0.10553 0.10552 5.35804 R9 2.03409 0.01024 0.00000 0.02637 0.02637 2.06045 R10 4.04392 -0.00129 0.00000 0.06120 0.06119 4.10510 R11 2.02944 0.00682 0.00000 0.02326 0.02322 2.05266 R12 2.03004 0.00670 0.00000 0.02261 0.02264 2.05268 R13 4.56841 0.00202 0.00000 0.05404 0.05397 4.62239 R14 4.86109 0.00273 0.00000 0.08609 0.08616 4.94725 R15 2.61067 0.01245 0.00000 0.02275 0.02275 2.63342 R16 4.86108 0.00273 0.00000 0.08609 0.08617 4.94724 R17 4.56843 0.00202 0.00000 0.05403 0.05397 4.62239 R18 2.03004 0.00670 0.00000 0.02261 0.02264 2.05268 R19 2.02944 0.00682 0.00000 0.02326 0.02322 2.05266 R20 2.61070 0.01243 0.00000 0.02268 0.02268 2.63338 R21 2.03409 0.01024 0.00000 0.02637 0.02637 2.06045 R22 4.85930 0.00273 0.00000 0.08745 0.08752 4.94682 R23 2.02998 0.00671 0.00000 0.02267 0.02270 2.05267 R24 2.02944 0.00681 0.00000 0.02326 0.02321 2.05265 R25 4.56879 0.00203 0.00000 0.05386 0.05379 4.62258 A1 1.80441 -0.00025 0.00000 0.00661 0.00656 1.81097 A2 2.08821 0.00086 0.00000 0.00055 0.00052 2.08873 A3 2.00906 0.00049 0.00000 0.00532 0.00526 2.01432 A4 2.02222 0.00064 0.00000 0.00723 0.00721 2.02943 A5 2.07451 0.00049 0.00000 -0.00060 -0.00061 2.07390 A6 1.93818 -0.00012 0.00000 0.00702 0.00695 1.94513 A7 1.34104 -0.00126 0.00000 0.01474 0.01468 1.35572 A8 2.00171 -0.00129 0.00000 -0.00607 -0.00609 1.99562 A9 0.73947 0.00187 0.00000 -0.00488 -0.00487 0.73460 A10 1.13495 -0.00138 0.00000 -0.00631 -0.00628 1.12867 A11 1.77078 0.00003 0.00000 -0.00999 -0.00996 1.76082 A12 2.12352 0.00103 0.00000 0.00483 0.00473 2.12825 A13 1.33718 0.00025 0.00000 -0.00661 -0.00656 1.33062 A14 2.05012 -0.00052 0.00000 -0.00502 -0.00503 2.04510 A15 1.33720 0.00026 0.00000 -0.00665 -0.00660 1.33060 A16 2.05024 -0.00052 0.00000 -0.00512 -0.00513 2.04511 A17 1.73698 -0.00030 0.00000 0.00148 0.00142 1.73840 A18 1.80439 -0.00026 0.00000 0.00665 0.00660 1.81099 A19 2.08847 0.00083 0.00000 0.00027 0.00024 2.08871 A20 2.07409 0.00051 0.00000 -0.00026 -0.00027 2.07382 A21 2.00887 0.00050 0.00000 0.00551 0.00545 2.01433 A22 2.02232 0.00063 0.00000 0.00715 0.00713 2.02945 A23 2.00148 -0.00128 0.00000 -0.00590 -0.00592 1.99556 A24 1.93901 -0.00012 0.00000 0.00645 0.00639 1.94540 A25 1.34230 -0.00128 0.00000 0.01386 0.01381 1.35611 A26 1.13461 -0.00138 0.00000 -0.00604 -0.00600 1.12861 A27 1.77038 0.00003 0.00000 -0.00965 -0.00962 1.76076 A28 0.73927 0.00188 0.00000 -0.00473 -0.00471 0.73456 A29 1.80439 -0.00026 0.00000 0.00665 0.00660 1.81099 A30 2.02234 0.00063 0.00000 0.00714 0.00712 2.02947 A31 2.00885 0.00050 0.00000 0.00552 0.00546 2.01431 A32 2.07410 0.00051 0.00000 -0.00026 -0.00028 2.07382 A33 2.08846 0.00083 0.00000 0.00028 0.00025 2.08871 A34 0.73927 0.00188 0.00000 -0.00473 -0.00471 0.73456 A35 1.77035 0.00003 0.00000 -0.00964 -0.00961 1.76074 A36 1.34231 -0.00128 0.00000 0.01386 0.01381 1.35611 A37 1.13460 -0.00138 0.00000 -0.00604 -0.00600 1.12860 A38 1.93904 -0.00012 0.00000 0.00644 0.00637 1.94542 A39 2.00148 -0.00128 0.00000 -0.00590 -0.00592 1.99556 A40 1.33720 0.00026 0.00000 -0.00665 -0.00660 1.33060 A41 1.33718 0.00025 0.00000 -0.00661 -0.00656 1.33062 A42 1.73698 -0.00030 0.00000 0.00148 0.00142 1.73840 A43 2.12352 0.00103 0.00000 0.00483 0.00473 2.12825 A44 2.05024 -0.00052 0.00000 -0.00512 -0.00513 2.04511 A45 2.05012 -0.00052 0.00000 -0.00502 -0.00503 2.04509 A46 1.80441 -0.00025 0.00000 0.00661 0.00656 1.81097 A47 2.02220 0.00064 0.00000 0.00724 0.00722 2.02942 A48 2.07451 0.00049 0.00000 -0.00059 -0.00061 2.07390 A49 2.08822 0.00086 0.00000 0.00055 0.00051 2.08873 A50 2.00908 0.00049 0.00000 0.00532 0.00526 2.01434 A51 1.77081 0.00003 0.00000 -0.01000 -0.00997 1.76084 A52 1.34103 -0.00126 0.00000 0.01474 0.01468 1.35572 A53 0.73947 0.00188 0.00000 -0.00488 -0.00487 0.73460 A54 2.00171 -0.00129 0.00000 -0.00607 -0.00609 1.99562 A55 1.13496 -0.00138 0.00000 -0.00632 -0.00628 1.12868 A56 1.93815 -0.00012 0.00000 0.00703 0.00696 1.94511 D1 1.13032 -0.00004 0.00000 -0.01657 -0.01657 1.11375 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -1.63882 0.00011 0.00000 0.00063 0.00063 -1.63819 D4 3.07135 0.00018 0.00000 0.00185 0.00184 3.07320 D5 1.94101 0.00022 0.00000 0.01843 0.01842 1.95944 D6 0.30221 0.00033 0.00000 0.01905 0.01905 0.32126 D7 0.69222 -0.00136 0.00000 -0.01790 -0.01792 0.67429 D8 -0.43812 -0.00132 0.00000 -0.00133 -0.00134 -0.43946 D9 -2.07693 -0.00121 0.00000 -0.00071 -0.00072 -2.07765 D10 1.51585 0.00099 0.00000 -0.02082 -0.02084 1.49500 D11 0.38551 0.00103 0.00000 -0.00425 -0.00426 0.38124 D12 -1.25330 0.00114 0.00000 -0.00363 -0.00364 -1.25694 D13 -0.60096 -0.00009 0.00000 -0.01254 -0.01256 -0.61352 D14 -1.73130 -0.00005 0.00000 0.00403 0.00402 -1.72728 D15 2.91308 0.00006 0.00000 0.00465 0.00465 2.91773 D16 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D17 -1.13034 0.00004 0.00000 0.01655 0.01656 -1.11378 D18 -3.07273 -0.00015 0.00000 -0.00092 -0.00090 -3.07363 D19 0.60046 0.00010 0.00000 0.01294 0.01296 0.61342 D20 -0.69209 0.00135 0.00000 0.01778 0.01781 -0.67429 D21 -1.51547 -0.00099 0.00000 0.02051 0.02053 -1.49495 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 -1.94240 -0.00020 0.00000 -0.01746 -0.01746 -1.95986 D24 1.73078 0.00006 0.00000 -0.00360 -0.00359 1.72719 D25 0.43824 0.00131 0.00000 0.00123 0.00125 0.43948 D26 -0.38515 -0.00103 0.00000 0.00396 0.00397 -0.38118 D27 1.63878 -0.00011 0.00000 -0.00062 -0.00062 1.63816 D28 -0.30361 -0.00031 0.00000 -0.01809 -0.01808 -0.32169 D29 -2.91361 -0.00005 0.00000 -0.00423 -0.00422 -2.91783 D30 2.07703 0.00120 0.00000 0.00061 0.00062 2.07765 D31 1.25365 -0.00115 0.00000 0.00333 0.00334 1.25699 D32 2.22859 0.00093 0.00000 0.01191 0.01191 2.24050 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D34 -2.02723 0.00046 0.00000 0.00590 0.00590 -2.02133 D35 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D36 -2.22854 -0.00093 0.00000 -0.01193 -0.01193 -2.24047 D37 2.02739 -0.00047 0.00000 -0.00602 -0.00602 2.02137 D38 -2.02735 0.00047 0.00000 0.00601 0.00601 -2.02134 D39 2.02727 -0.00046 0.00000 -0.00591 -0.00591 2.02136 D40 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D41 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D42 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D43 1.13031 -0.00004 0.00000 -0.01655 -0.01655 1.11376 D44 -1.63881 0.00011 0.00000 0.00063 0.00063 -1.63818 D45 0.38511 0.00103 0.00000 -0.00394 -0.00396 0.38115 D46 1.51544 0.00099 0.00000 -0.02049 -0.02051 1.49492 D47 -1.25368 0.00115 0.00000 -0.00332 -0.00333 -1.25701 D48 -0.43827 -0.00131 0.00000 -0.00122 -0.00124 -0.43951 D49 0.69205 -0.00135 0.00000 -0.01777 -0.01779 0.67426 D50 -2.07707 -0.00120 0.00000 -0.00060 -0.00061 -2.07768 D51 -1.73081 -0.00006 0.00000 0.00361 0.00360 -1.72720 D52 -0.60048 -0.00010 0.00000 -0.01294 -0.01295 -0.61343 D53 2.91359 0.00005 0.00000 0.00424 0.00423 2.91781 D54 1.94238 0.00020 0.00000 0.01747 0.01747 1.95985 D55 3.07271 0.00015 0.00000 0.00092 0.00091 3.07362 D56 0.30359 0.00031 0.00000 0.01809 0.01809 0.32168 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 -0.38555 -0.00103 0.00000 0.00426 0.00428 -0.38127 D59 1.73127 0.00005 0.00000 -0.00402 -0.00401 1.72726 D60 -1.94104 -0.00022 0.00000 -0.01842 -0.01841 -1.95945 D61 0.43808 0.00132 0.00000 0.00134 0.00136 0.43944 D62 -1.13035 0.00004 0.00000 0.01657 0.01658 -1.11377 D63 -1.51588 -0.00099 0.00000 0.02083 0.02086 -1.49503 D64 0.60094 0.00009 0.00000 0.01255 0.01256 0.61350 D65 -3.07137 -0.00018 0.00000 -0.00185 -0.00184 -3.07321 D66 -0.69225 0.00136 0.00000 0.01791 0.01793 -0.67432 D67 1.63879 -0.00011 0.00000 -0.00062 -0.00062 1.63817 D68 1.25326 -0.00114 0.00000 0.00364 0.00365 1.25691 D69 -2.91310 -0.00006 0.00000 -0.00464 -0.00464 -2.91774 D70 -0.30223 -0.00033 0.00000 -0.01904 -0.01904 -0.32127 D71 2.07689 0.00121 0.00000 0.00072 0.00073 2.07762 Item Value Threshold Converged? Maximum Force 0.012448 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.060006 0.001800 NO RMS Displacement 0.017532 0.001200 NO Predicted change in Energy=-2.444265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086213 1.218475 0.177123 2 6 0 -1.417677 -0.000015 -0.412223 3 6 0 -1.086147 -1.218441 0.177259 4 6 0 1.086180 -1.218419 0.177241 5 6 0 1.417677 0.000025 -0.412223 6 6 0 1.086180 1.218496 0.177142 7 1 0 -1.305658 2.145553 -0.344641 8 1 0 -1.599570 -0.000069 -1.487290 9 1 0 1.599570 -0.000007 -1.487290 10 1 0 1.105634 1.298878 1.260217 11 1 0 1.305609 2.145590 -0.344601 12 1 0 -1.105682 1.298877 1.260196 13 1 0 -1.305924 -2.145592 -0.344247 14 1 0 -1.105548 -1.298622 1.260355 15 1 0 1.105596 -1.298622 1.260334 16 1 0 1.305972 -2.145555 -0.344286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393526 0.000000 3 C 2.436916 1.393544 0.000000 4 C 3.264619 2.846274 2.172327 0.000000 5 C 2.846297 2.835353 2.846275 1.393544 0.000000 6 C 2.172392 2.846299 3.264608 2.436916 1.393525 7 H 1.086218 2.149553 3.411308 4.160476 3.467623 8 H 2.125713 1.090346 2.125737 3.386486 3.203052 9 H 3.386502 3.203052 3.386500 2.125737 1.090346 10 H 2.446170 3.294127 3.509073 2.740438 2.140431 11 H 2.617738 3.467633 4.160474 3.411309 2.149554 12 H 1.086228 2.140432 2.740443 3.509107 3.294137 13 H 3.411311 2.149560 1.086222 2.617968 3.467894 14 H 2.740354 2.140403 1.086233 2.446066 3.294035 15 H 3.509009 3.294045 2.446061 1.086233 2.140403 16 H 4.160662 3.467884 2.617973 1.086222 2.149560 6 7 8 9 10 6 C 0.000000 7 H 2.617743 0.000000 8 H 3.386515 2.448618 0.000000 9 H 2.125712 3.788063 3.199139 0.000000 10 H 1.086228 3.017740 4.068683 3.078940 0.000000 11 H 1.086217 2.611267 3.788094 2.448620 1.825474 12 H 2.446165 1.825473 3.078940 4.068681 2.211315 13 H 4.160660 4.291145 2.448682 3.788400 4.500476 14 H 3.508975 3.805049 3.078936 4.068613 3.411207 15 H 2.740359 4.500270 4.068611 3.078936 2.597499 16 H 3.411310 5.023367 3.788369 2.448680 3.805086 11 12 13 14 15 11 H 0.000000 12 H 3.017718 0.000000 13 H 5.023380 3.805089 0.000000 14 H 4.500240 2.597500 1.825446 0.000000 15 H 3.805052 3.411268 3.017857 2.211143 0.000000 16 H 4.291145 4.500506 2.611896 3.017879 1.825446 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 1.086211 -1.218451 0.177239 2 6 0 1.417677 0.000038 -0.412107 3 6 0 1.086149 1.218465 0.177376 4 6 0 -1.086178 1.218446 0.177357 5 6 0 -1.417677 0.000002 -0.412107 6 6 0 -1.086181 -1.218470 0.177258 7 1 0 1.305654 -2.145530 -0.344524 8 1 0 1.599570 0.000092 -1.487174 9 1 0 -1.599570 0.000034 -1.487174 10 1 0 -1.105636 -1.298851 1.260333 11 1 0 -1.305612 -2.145563 -0.344485 12 1 0 1.105680 -1.298854 1.260313 13 1 0 1.305927 2.145615 -0.344131 14 1 0 1.105550 1.298646 1.260471 15 1 0 -1.105594 1.298648 1.260450 16 1 0 -1.305969 2.145582 -0.344170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511175 3.6425489 2.3135357 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1085581400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542972539 A.U. after 12 cycles Convg = 0.2510D-08 -V/T = 2.0101 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 -0.000415272 -0.000055518 -0.000354808 2 6 -0.001561205 0.000002311 0.000589643 3 6 -0.000419099 0.000054510 -0.000343876 4 6 0.000419028 0.000054671 -0.000343710 5 6 0.001561207 0.000002174 0.000589640 6 6 0.000415340 -0.000055364 -0.000354924 7 1 -0.000637545 0.000470463 -0.000172832 8 1 0.000035815 -0.000001113 -0.000520179 9 1 -0.000035814 -0.000001142 -0.000520179 10 1 0.000237116 0.000057415 0.000490395 11 1 0.000637498 0.000470494 -0.000172873 12 1 -0.000237082 0.000057382 0.000490486 13 1 -0.000621157 -0.000469468 -0.000177714 14 1 -0.000240999 -0.000058701 0.000489280 15 1 0.000240964 -0.000058674 0.000489323 16 1 0.000621205 -0.000469439 -0.000177672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561207 RMS 0.000480956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000655239 RMS 0.000173349 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 --- -0.01562 0.00119 0.00458 0.00491 0.00637 Eigenvalues --- 0.01010 0.01162 0.01281 0.01441 0.01460 Eigenvalues --- 0.01482 0.01621 0.01645 0.01704 0.02328 Eigenvalues --- 0.02340 0.03282 0.04500 0.05584 0.06089 Eigenvalues --- 0.07564 0.07612 0.08221 0.08693 0.08837 Eigenvalues --- 0.09416 0.09540 0.09748 0.28350 0.28820 Eigenvalues --- 0.28955 0.29022 0.29444 0.30023 0.32364 Eigenvalues --- 0.33111 0.37136 0.37847 0.38489 0.38951 Eigenvalues --- 0.40699 0.53705 Eigenvectors required to have negative eigenvalues: R2 R10 R14 R16 R22 1 0.33909 -0.33905 -0.22857 -0.22856 0.22844 R5 D14 D59 D51 D24 1 0.22843 0.13348 -0.13347 -0.13342 0.13342 RFO step: Lambda0=1.113003275D-10 Lambda=-1.85581883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00735984 RMS(Int)= 0.00002739 Iteration 2 RMS(Cart)= 0.00001904 RMS(Int)= 0.00001861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00050 0.00000 0.00024 0.00024 2.63362 R2 4.10523 0.00027 0.00000 0.04534 0.04534 4.15057 R3 2.05265 0.00032 0.00000 0.00159 0.00154 2.05420 R4 4.62259 0.00033 0.00000 0.02952 0.02952 4.65211 R5 4.94681 0.00051 0.00000 0.05026 0.05029 4.99710 R6 2.05267 0.00029 0.00000 0.00142 0.00141 2.05409 R7 2.63342 0.00050 0.00000 0.00022 0.00022 2.63364 R8 5.35804 0.00066 0.00000 0.03201 0.03202 5.39006 R9 2.06045 0.00051 0.00000 0.00173 0.00173 2.06218 R10 4.10510 0.00027 0.00000 0.04543 0.04543 4.15053 R11 2.05266 0.00032 0.00000 0.00158 0.00154 2.05420 R12 2.05268 0.00029 0.00000 0.00141 0.00140 2.05409 R13 4.62239 0.00033 0.00000 0.02969 0.02969 4.65207 R14 4.94725 0.00050 0.00000 0.04988 0.04990 4.99715 R15 2.63342 0.00050 0.00000 0.00022 0.00022 2.63364 R16 4.94724 0.00050 0.00000 0.04989 0.04991 4.99716 R17 4.62239 0.00033 0.00000 0.02968 0.02968 4.65207 R18 2.05268 0.00029 0.00000 0.00142 0.00140 2.05409 R19 2.05266 0.00032 0.00000 0.00158 0.00154 2.05420 R20 2.63338 0.00050 0.00000 0.00024 0.00024 2.63362 R21 2.06045 0.00051 0.00000 0.00173 0.00173 2.06218 R22 4.94682 0.00051 0.00000 0.05025 0.05028 4.99710 R23 2.05267 0.00029 0.00000 0.00142 0.00141 2.05409 R24 2.05265 0.00032 0.00000 0.00159 0.00154 2.05420 R25 4.62258 0.00033 0.00000 0.02953 0.02953 4.65211 A1 1.81097 0.00003 0.00000 -0.00263 -0.00263 1.80835 A2 2.08873 0.00002 0.00000 0.00038 0.00039 2.08912 A3 2.01432 0.00004 0.00000 -0.00385 -0.00384 2.01048 A4 2.02943 0.00005 0.00000 -0.00405 -0.00404 2.02539 A5 2.07390 0.00001 0.00000 0.00113 0.00112 2.07502 A6 1.94513 0.00003 0.00000 0.00331 0.00331 1.94844 A7 1.35572 0.00002 0.00000 0.00934 0.00932 1.36504 A8 1.99562 -0.00005 0.00000 0.00068 0.00067 1.99629 A9 0.73460 0.00003 0.00000 -0.00607 -0.00604 0.72856 A10 1.12867 -0.00006 0.00000 -0.00368 -0.00368 1.12499 A11 1.76082 -0.00004 0.00000 -0.00786 -0.00786 1.75296 A12 2.12825 0.00004 0.00000 0.00416 0.00417 2.13242 A13 1.33062 -0.00003 0.00000 0.00263 0.00263 1.33325 A14 2.04510 -0.00003 0.00000 -0.00061 -0.00063 2.04447 A15 1.33060 -0.00003 0.00000 0.00264 0.00264 1.33324 A16 2.04511 -0.00003 0.00000 -0.00062 -0.00064 2.04446 A17 1.73840 0.00000 0.00000 0.00316 0.00317 1.74157 A18 1.81099 0.00003 0.00000 -0.00264 -0.00264 1.80835 A19 2.08871 0.00002 0.00000 0.00039 0.00039 2.08910 A20 2.07382 0.00001 0.00000 0.00121 0.00119 2.07502 A21 2.01433 0.00004 0.00000 -0.00385 -0.00384 2.01049 A22 2.02945 0.00005 0.00000 -0.00406 -0.00405 2.02540 A23 1.99556 -0.00005 0.00000 0.00073 0.00072 1.99628 A24 1.94540 0.00002 0.00000 0.00309 0.00309 1.94849 A25 1.35611 0.00002 0.00000 0.00902 0.00899 1.36510 A26 1.12861 -0.00006 0.00000 -0.00362 -0.00362 1.12498 A27 1.76076 -0.00004 0.00000 -0.00780 -0.00781 1.75295 A28 0.73456 0.00003 0.00000 -0.00603 -0.00600 0.72856 A29 1.81099 0.00003 0.00000 -0.00264 -0.00264 1.80835 A30 2.02947 0.00005 0.00000 -0.00408 -0.00407 2.02539 A31 2.01431 0.00004 0.00000 -0.00383 -0.00382 2.01049 A32 2.07382 0.00001 0.00000 0.00121 0.00119 2.07502 A33 2.08871 0.00002 0.00000 0.00039 0.00039 2.08910 A34 0.73456 0.00003 0.00000 -0.00603 -0.00600 0.72856 A35 1.76074 -0.00004 0.00000 -0.00778 -0.00778 1.75296 A36 1.35611 0.00002 0.00000 0.00901 0.00899 1.36510 A37 1.12860 -0.00006 0.00000 -0.00362 -0.00362 1.12498 A38 1.94542 0.00002 0.00000 0.00307 0.00307 1.94848 A39 1.99556 -0.00005 0.00000 0.00073 0.00072 1.99628 A40 1.33060 -0.00003 0.00000 0.00264 0.00264 1.33324 A41 1.33062 -0.00003 0.00000 0.00263 0.00262 1.33325 A42 1.73840 0.00000 0.00000 0.00316 0.00317 1.74157 A43 2.12825 0.00004 0.00000 0.00416 0.00417 2.13242 A44 2.04511 -0.00003 0.00000 -0.00062 -0.00064 2.04446 A45 2.04509 -0.00003 0.00000 -0.00061 -0.00063 2.04447 A46 1.81097 0.00003 0.00000 -0.00263 -0.00262 1.80835 A47 2.02942 0.00005 0.00000 -0.00403 -0.00402 2.02539 A48 2.07390 0.00001 0.00000 0.00114 0.00112 2.07502 A49 2.08873 0.00002 0.00000 0.00038 0.00038 2.08912 A50 2.01434 0.00004 0.00000 -0.00387 -0.00385 2.01048 A51 1.76084 -0.00004 0.00000 -0.00788 -0.00788 1.75296 A52 1.35572 0.00002 0.00000 0.00935 0.00932 1.36504 A53 0.73460 0.00003 0.00000 -0.00606 -0.00604 0.72856 A54 1.99562 -0.00005 0.00000 0.00068 0.00067 1.99629 A55 1.12868 -0.00006 0.00000 -0.00369 -0.00369 1.12499 A56 1.94511 0.00003 0.00000 0.00333 0.00333 1.94844 D1 1.11375 -0.00008 0.00000 0.00321 0.00321 1.11696 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -1.63819 0.00001 0.00000 -0.00504 -0.00505 -1.64324 D4 3.07320 0.00000 0.00000 0.00745 0.00747 3.08066 D5 1.95944 0.00008 0.00000 0.00426 0.00427 1.96370 D6 0.32126 0.00009 0.00000 -0.00080 -0.00080 0.32046 D7 0.67429 -0.00012 0.00000 0.00639 0.00638 0.68067 D8 -0.43946 -0.00004 0.00000 0.00319 0.00318 -0.43629 D9 -2.07765 -0.00003 0.00000 -0.00186 -0.00188 -2.07953 D10 1.49500 -0.00007 0.00000 -0.00213 -0.00208 1.49292 D11 0.38124 0.00001 0.00000 -0.00533 -0.00528 0.37596 D12 -1.25694 0.00002 0.00000 -0.01039 -0.01035 -1.26729 D13 -0.61352 -0.00007 0.00000 0.01206 0.01206 -0.60146 D14 -1.72728 0.00002 0.00000 0.00886 0.00886 -1.71842 D15 2.91773 0.00002 0.00000 0.00381 0.00380 2.92152 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -1.11378 0.00008 0.00000 -0.00318 -0.00318 -1.11696 D18 -3.07363 0.00001 0.00000 -0.00709 -0.00710 -3.08073 D19 0.61342 0.00007 0.00000 -0.01197 -0.01197 0.60145 D20 -0.67429 0.00012 0.00000 -0.00639 -0.00638 -0.68067 D21 -1.49495 0.00007 0.00000 0.00209 0.00204 -1.49291 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 -1.95986 -0.00008 0.00000 -0.00389 -0.00390 -1.96377 D24 1.72719 -0.00001 0.00000 -0.00878 -0.00877 1.71842 D25 0.43948 0.00004 0.00000 -0.00320 -0.00319 0.43630 D26 -0.38118 -0.00002 0.00000 0.00528 0.00523 -0.37595 D27 1.63816 -0.00001 0.00000 0.00508 0.00508 1.64324 D28 -0.32169 -0.00008 0.00000 0.00117 0.00117 -0.32052 D29 -2.91783 -0.00002 0.00000 -0.00371 -0.00370 -2.92153 D30 2.07765 0.00003 0.00000 0.00186 0.00188 2.07954 D31 1.25699 -0.00002 0.00000 0.01035 0.01031 1.26730 D32 2.24050 0.00007 0.00000 0.00209 0.00211 2.24261 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -2.02133 0.00004 0.00000 0.00103 0.00104 -2.02029 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 -2.24047 -0.00007 0.00000 -0.00212 -0.00214 -2.24261 D37 2.02137 -0.00004 0.00000 -0.00108 -0.00109 2.02028 D38 -2.02134 0.00004 0.00000 0.00104 0.00105 -2.02029 D39 2.02136 -0.00004 0.00000 -0.00106 -0.00107 2.02029 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D42 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D43 1.11376 -0.00008 0.00000 0.00320 0.00320 1.11696 D44 -1.63818 0.00001 0.00000 -0.00505 -0.00506 -1.64324 D45 0.38115 0.00002 0.00000 -0.00525 -0.00520 0.37595 D46 1.49492 -0.00007 0.00000 -0.00206 -0.00201 1.49291 D47 -1.25701 0.00002 0.00000 -0.01032 -0.01028 -1.26729 D48 -0.43951 -0.00004 0.00000 0.00323 0.00322 -0.43629 D49 0.67426 -0.00012 0.00000 0.00642 0.00641 0.68067 D50 -2.07768 -0.00003 0.00000 -0.00184 -0.00186 -2.07953 D51 -1.72720 0.00001 0.00000 0.00879 0.00879 -1.71842 D52 -0.61343 -0.00007 0.00000 0.01199 0.01198 -0.60145 D53 2.91781 0.00002 0.00000 0.00373 0.00371 2.92153 D54 1.95985 0.00008 0.00000 0.00391 0.00392 1.96377 D55 3.07362 -0.00001 0.00000 0.00710 0.00711 3.08073 D56 0.32168 0.00008 0.00000 -0.00116 -0.00116 0.32053 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -0.38127 -0.00001 0.00000 0.00536 0.00531 -0.37596 D59 1.72726 -0.00002 0.00000 -0.00885 -0.00884 1.71842 D60 -1.95945 -0.00008 0.00000 -0.00424 -0.00425 -1.96370 D61 0.43944 0.00004 0.00000 -0.00316 -0.00315 0.43629 D62 -1.11377 0.00008 0.00000 -0.00319 -0.00319 -1.11696 D63 -1.49503 0.00007 0.00000 0.00216 0.00211 -1.49292 D64 0.61350 0.00007 0.00000 -0.01205 -0.01204 0.60146 D65 -3.07321 0.00000 0.00000 -0.00744 -0.00745 -3.08066 D66 -0.67432 0.00012 0.00000 -0.00636 -0.00635 -0.68067 D67 1.63817 -0.00001 0.00000 0.00506 0.00507 1.64324 D68 1.25691 -0.00002 0.00000 0.01041 0.01037 1.26729 D69 -2.91774 -0.00002 0.00000 -0.00379 -0.00378 -2.92152 D70 -0.32127 -0.00009 0.00000 0.00081 0.00081 -0.32046 D71 2.07762 0.00003 0.00000 0.00189 0.00191 2.07953 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.032526 0.001800 NO RMS Displacement 0.007363 0.001200 NO Predicted change in Energy=-9.482445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098208 1.220000 0.176627 2 6 0 -1.426149 -0.000012 -0.411840 3 6 0 -1.098168 -1.219944 0.176788 4 6 0 1.098199 -1.219916 0.176790 5 6 0 1.426149 0.000023 -0.411840 6 6 0 1.098178 1.220028 0.176625 7 1 0 -1.322870 2.147036 -0.344694 8 1 0 -1.611608 -0.000086 -1.487226 9 1 0 1.611608 -0.000048 -1.487226 10 1 0 1.110648 1.300453 1.260550 11 1 0 1.322815 2.147068 -0.344699 12 1 0 -1.110680 1.300421 1.260552 13 1 0 -1.322862 -2.147049 -0.344399 14 1 0 -1.110636 -1.300217 1.260724 15 1 0 1.110667 -1.300186 1.260726 16 1 0 1.322917 -2.147017 -0.344394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393653 0.000000 3 C 2.439944 1.393660 0.000000 4 C 3.282894 2.864783 2.196366 0.000000 5 C 2.864790 2.852299 2.864783 1.393660 0.000000 6 C 2.196386 2.864789 3.282894 2.439944 1.393653 7 H 1.087034 2.150579 3.414525 4.179698 3.488736 8 H 2.126169 1.091260 2.126174 3.405875 3.222487 9 H 3.405881 3.222487 3.405873 2.126174 1.091260 10 H 2.461790 3.305063 3.522188 2.743528 2.141856 11 H 2.644350 3.488734 4.179697 3.414525 2.150578 12 H 1.086976 2.141855 2.743527 3.522185 3.305062 13 H 3.414522 2.150578 1.087037 2.644381 3.488772 14 H 2.743523 2.141857 1.086976 2.461769 3.305053 15 H 3.522179 3.305052 2.461770 1.086976 2.141857 16 H 4.179727 3.488774 2.644380 1.087036 2.150578 6 7 8 9 10 6 C 0.000000 7 H 2.644350 0.000000 8 H 3.405879 2.449261 0.000000 9 H 2.126169 3.811365 3.223216 0.000000 10 H 1.086976 3.035708 4.080730 3.080996 0.000000 11 H 1.087034 2.645684 3.811361 2.449260 1.827183 12 H 2.461791 1.827183 3.080995 4.080730 2.221329 13 H 4.179726 4.294085 2.449261 3.811402 4.514765 14 H 3.522181 3.808669 3.080997 4.080720 3.420173 15 H 2.743521 4.514733 4.080721 3.080997 2.600639 16 H 3.414522 5.043716 3.811406 2.449262 3.808668 11 12 13 14 15 11 H 0.000000 12 H 3.035711 0.000000 13 H 5.043713 3.808667 0.000000 14 H 4.514735 2.600639 1.827179 0.000000 15 H 3.808668 3.420167 3.035732 2.221303 0.000000 16 H 4.294085 4.514763 2.645779 3.035729 1.827179 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 1.098194 -1.219982 0.176870 2 6 0 1.426149 0.000027 -0.411597 3 6 0 1.098182 1.219962 0.177031 4 6 0 -1.098184 1.219960 0.177033 5 6 0 -1.426149 0.000025 -0.411597 6 6 0 -1.098192 -1.219984 0.176868 7 1 0 1.322844 -2.147019 -0.344451 8 1 0 1.611608 0.000099 -1.486983 9 1 0 -1.611608 0.000098 -1.486983 10 1 0 -1.110664 -1.300408 1.260793 11 1 0 -1.322840 -2.147020 -0.344456 12 1 0 1.110665 -1.300403 1.260796 13 1 0 1.322887 2.147065 -0.344156 14 1 0 1.110651 1.300236 1.260967 15 1 0 -1.110652 1.300230 1.260969 16 1 0 -1.322892 2.147064 -0.344151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430298 3.5875032 2.2888044 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3751789927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543084962 A.U. after 11 cycles Convg = 0.4197D-08 -V/T = 2.0102 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 -0.000248924 -0.000090591 -0.000020770 2 6 -0.000187305 -0.000000704 0.000053719 3 6 -0.000248513 0.000090431 -0.000022274 4 6 0.000248488 0.000090555 -0.000022223 5 6 0.000187304 -0.000000740 0.000053718 6 6 0.000248950 -0.000090462 -0.000020830 7 1 -0.000100914 -0.000020643 0.000013346 8 1 0.000021064 -0.000000053 0.000084585 9 1 -0.000021064 -0.000000074 0.000084586 10 1 0.000052562 -0.000004185 -0.000061506 11 1 0.000100908 -0.000020623 0.000013395 12 1 -0.000052535 -0.000004128 -0.000061515 13 1 -0.000098053 0.000021401 0.000013667 14 1 -0.000053488 0.000004227 -0.000060759 15 1 0.000053460 0.000004170 -0.000060758 16 1 0.000098060 0.000021421 0.000013618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248950 RMS 0.000095912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127071 RMS 0.000037861 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 --- -0.01562 0.00119 0.00379 0.00491 0.00631 Eigenvalues --- 0.01010 0.01162 0.01256 0.01441 0.01460 Eigenvalues --- 0.01482 0.01621 0.01645 0.01657 0.02295 Eigenvalues --- 0.02328 0.03282 0.04501 0.05584 0.06088 Eigenvalues --- 0.07564 0.07612 0.08221 0.08692 0.08837 Eigenvalues --- 0.09416 0.09540 0.09747 0.28348 0.28818 Eigenvalues --- 0.28952 0.29020 0.29434 0.30021 0.32362 Eigenvalues --- 0.33108 0.37135 0.37842 0.38489 0.38949 Eigenvalues --- 0.40696 0.53663 Eigenvectors required to have negative eigenvalues: R2 R10 R14 R16 R22 1 0.33923 -0.33907 -0.22896 -0.22895 0.22895 R5 D14 D59 D51 D24 1 0.22895 0.13355 -0.13355 -0.13348 0.13348 RFO step: Lambda0=2.277147308D-11 Lambda=-1.52496580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245258 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00013 0.00000 -0.00076 -0.00076 2.63286 R2 4.15057 0.00012 0.00000 0.01846 0.01846 4.16903 R3 2.05420 -0.00004 0.00000 -0.00009 -0.00010 2.05410 R4 4.65211 0.00005 0.00000 0.01184 0.01184 4.66395 R5 4.99710 0.00009 0.00000 0.01753 0.01753 5.01463 R6 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R7 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R8 5.39006 0.00013 0.00000 0.00835 0.00835 5.39841 R9 2.06218 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R10 4.15053 0.00012 0.00000 0.01850 0.01850 4.16903 R11 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05410 R12 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R13 4.65207 0.00006 0.00000 0.01188 0.01188 4.66395 R14 4.99715 0.00009 0.00000 0.01748 0.01748 5.01463 R15 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R16 4.99716 0.00009 0.00000 0.01747 0.01748 5.01463 R17 4.65207 0.00006 0.00000 0.01188 0.01188 4.66395 R18 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R19 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05410 R20 2.63362 -0.00013 0.00000 -0.00076 -0.00076 2.63286 R21 2.06218 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R22 4.99710 0.00009 0.00000 0.01753 0.01753 5.01463 R23 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R24 2.05420 -0.00004 0.00000 -0.00009 -0.00010 2.05409 R25 4.65211 0.00005 0.00000 0.01184 0.01184 4.66395 A1 1.80835 0.00001 0.00000 -0.00190 -0.00190 1.80644 A2 2.08912 -0.00001 0.00000 0.00047 0.00047 2.08958 A3 2.01048 0.00000 0.00000 -0.00226 -0.00226 2.00822 A4 2.02539 0.00000 0.00000 -0.00254 -0.00254 2.02284 A5 2.07502 0.00000 0.00000 0.00083 0.00083 2.07585 A6 1.94844 0.00000 0.00000 0.00009 0.00009 1.94853 A7 1.36504 0.00002 0.00000 0.00201 0.00200 1.36704 A8 1.99629 0.00001 0.00000 0.00079 0.00079 1.99707 A9 0.72856 -0.00003 0.00000 -0.00230 -0.00229 0.72627 A10 1.12499 0.00001 0.00000 -0.00123 -0.00123 1.12376 A11 1.75296 -0.00001 0.00000 -0.00288 -0.00288 1.75008 A12 2.13242 -0.00002 0.00000 0.00156 0.00156 2.13398 A13 1.33325 -0.00001 0.00000 0.00191 0.00190 1.33515 A14 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A15 1.33324 -0.00001 0.00000 0.00191 0.00191 1.33515 A16 2.04446 0.00001 0.00000 0.00009 0.00009 2.04455 A17 1.74157 0.00001 0.00000 0.00093 0.00093 1.74250 A18 1.80835 0.00001 0.00000 -0.00191 -0.00191 1.80644 A19 2.08910 -0.00001 0.00000 0.00048 0.00048 2.08958 A20 2.07502 0.00000 0.00000 0.00084 0.00084 2.07585 A21 2.01049 0.00000 0.00000 -0.00226 -0.00226 2.00823 A22 2.02540 0.00000 0.00000 -0.00256 -0.00256 2.02284 A23 1.99628 0.00001 0.00000 0.00080 0.00079 1.99707 A24 1.94849 0.00000 0.00000 0.00003 0.00003 1.94852 A25 1.36510 0.00002 0.00000 0.00194 0.00194 1.36704 A26 1.12498 0.00001 0.00000 -0.00123 -0.00123 1.12376 A27 1.75295 -0.00001 0.00000 -0.00286 -0.00286 1.75009 A28 0.72856 -0.00003 0.00000 -0.00229 -0.00229 0.72627 A29 1.80835 0.00001 0.00000 -0.00191 -0.00191 1.80644 A30 2.02539 0.00000 0.00000 -0.00255 -0.00255 2.02284 A31 2.01049 0.00000 0.00000 -0.00227 -0.00227 2.00822 A32 2.07502 0.00000 0.00000 0.00084 0.00084 2.07585 A33 2.08910 -0.00001 0.00000 0.00048 0.00048 2.08958 A34 0.72856 -0.00003 0.00000 -0.00229 -0.00229 0.72627 A35 1.75296 -0.00001 0.00000 -0.00287 -0.00287 1.75008 A36 1.36510 0.00002 0.00000 0.00195 0.00194 1.36704 A37 1.12498 0.00001 0.00000 -0.00123 -0.00123 1.12375 A38 1.94848 0.00000 0.00000 0.00004 0.00004 1.94853 A39 1.99628 0.00001 0.00000 0.00080 0.00079 1.99707 A40 1.33324 -0.00001 0.00000 0.00191 0.00191 1.33515 A41 1.33325 -0.00001 0.00000 0.00191 0.00191 1.33515 A42 1.74157 0.00001 0.00000 0.00093 0.00093 1.74250 A43 2.13242 -0.00002 0.00000 0.00156 0.00156 2.13398 A44 2.04446 0.00001 0.00000 0.00009 0.00009 2.04455 A45 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A46 1.80835 0.00001 0.00000 -0.00191 -0.00191 1.80644 A47 2.02539 0.00000 0.00000 -0.00255 -0.00255 2.02284 A48 2.07502 0.00000 0.00000 0.00083 0.00083 2.07585 A49 2.08912 -0.00001 0.00000 0.00047 0.00047 2.08959 A50 2.01048 0.00000 0.00000 -0.00226 -0.00226 2.00823 A51 1.75296 -0.00001 0.00000 -0.00287 -0.00287 1.75009 A52 1.36504 0.00002 0.00000 0.00201 0.00200 1.36704 A53 0.72856 -0.00003 0.00000 -0.00230 -0.00229 0.72627 A54 1.99629 0.00001 0.00000 0.00079 0.00079 1.99707 A55 1.12499 0.00001 0.00000 -0.00123 -0.00123 1.12376 A56 1.94844 0.00000 0.00000 0.00008 0.00008 1.94852 D1 1.11696 -0.00002 0.00000 0.00317 0.00317 1.12013 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64324 0.00000 0.00000 -0.00199 -0.00199 -1.64524 D4 3.08066 -0.00001 0.00000 0.00255 0.00255 3.08322 D5 1.96370 0.00001 0.00000 -0.00063 -0.00062 1.96308 D6 0.32046 0.00001 0.00000 -0.00261 -0.00261 0.31785 D7 0.68067 0.00000 0.00000 0.00485 0.00485 0.68552 D8 -0.43629 0.00002 0.00000 0.00167 0.00167 -0.43462 D9 -2.07953 0.00002 0.00000 -0.00031 -0.00032 -2.07985 D10 1.49292 -0.00003 0.00000 0.00127 0.00128 1.49420 D11 0.37596 -0.00001 0.00000 -0.00190 -0.00190 0.37406 D12 -1.26729 -0.00002 0.00000 -0.00389 -0.00389 -1.27117 D13 -0.60146 -0.00001 0.00000 0.00703 0.00703 -0.59443 D14 -1.71842 0.00001 0.00000 0.00385 0.00385 -1.71456 D15 2.92152 0.00001 0.00000 0.00187 0.00186 2.92339 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D17 -1.11696 0.00002 0.00000 -0.00318 -0.00318 -1.12014 D18 -3.08073 0.00001 0.00000 -0.00249 -0.00249 -3.08322 D19 0.60145 0.00001 0.00000 -0.00703 -0.00703 0.59442 D20 -0.68067 0.00000 0.00000 -0.00486 -0.00486 -0.68553 D21 -1.49291 0.00003 0.00000 -0.00129 -0.00130 -1.49421 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96377 -0.00001 0.00000 0.00068 0.00068 -1.96308 D24 1.71842 -0.00001 0.00000 -0.00386 -0.00386 1.71456 D25 0.43630 -0.00002 0.00000 -0.00169 -0.00169 0.43461 D26 -0.37595 0.00001 0.00000 0.00188 0.00188 -0.37407 D27 1.64324 0.00000 0.00000 0.00199 0.00199 1.64523 D28 -0.32052 -0.00001 0.00000 0.00267 0.00267 -0.31785 D29 -2.92153 -0.00001 0.00000 -0.00187 -0.00187 -2.92339 D30 2.07954 -0.00002 0.00000 0.00030 0.00031 2.07984 D31 1.26730 0.00002 0.00000 0.00388 0.00387 1.27116 D32 2.24261 -0.00001 0.00000 -0.00013 -0.00012 2.24249 D33 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -2.02029 0.00000 0.00000 -0.00006 -0.00006 -2.02035 D35 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D36 -2.24261 0.00001 0.00000 0.00014 0.00013 -2.24248 D37 2.02028 0.00000 0.00000 0.00007 0.00007 2.02036 D38 -2.02029 0.00000 0.00000 -0.00006 -0.00006 -2.02035 D39 2.02029 0.00000 0.00000 0.00007 0.00007 2.02036 D40 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D41 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11696 -0.00002 0.00000 0.00317 0.00317 1.12013 D44 -1.64324 0.00000 0.00000 -0.00200 -0.00200 -1.64524 D45 0.37595 -0.00001 0.00000 -0.00189 -0.00189 0.37406 D46 1.49291 -0.00003 0.00000 0.00128 0.00129 1.49420 D47 -1.26729 -0.00002 0.00000 -0.00389 -0.00388 -1.27117 D48 -0.43629 0.00002 0.00000 0.00168 0.00168 -0.43462 D49 0.68067 0.00000 0.00000 0.00485 0.00485 0.68552 D50 -2.07953 0.00002 0.00000 -0.00031 -0.00032 -2.07985 D51 -1.71842 0.00001 0.00000 0.00385 0.00385 -1.71456 D52 -0.60145 -0.00001 0.00000 0.00703 0.00703 -0.59442 D53 2.92153 0.00001 0.00000 0.00186 0.00186 2.92339 D54 1.96377 0.00001 0.00000 -0.00069 -0.00069 1.96308 D55 3.08073 -0.00001 0.00000 0.00248 0.00249 3.08322 D56 0.32053 0.00001 0.00000 -0.00268 -0.00268 0.31785 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37596 0.00001 0.00000 0.00189 0.00189 -0.37407 D59 1.71842 -0.00001 0.00000 -0.00386 -0.00386 1.71456 D60 -1.96370 -0.00001 0.00000 0.00062 0.00062 -1.96308 D61 0.43629 -0.00002 0.00000 -0.00169 -0.00168 0.43461 D62 -1.11696 0.00002 0.00000 -0.00318 -0.00318 -1.12014 D63 -1.49292 0.00003 0.00000 -0.00128 -0.00129 -1.49421 D64 0.60146 0.00001 0.00000 -0.00704 -0.00704 0.59442 D65 -3.08066 0.00001 0.00000 -0.00256 -0.00256 -3.08322 D66 -0.68067 0.00000 0.00000 -0.00486 -0.00486 -0.68553 D67 1.64324 0.00000 0.00000 0.00199 0.00199 1.64523 D68 1.26729 0.00002 0.00000 0.00388 0.00388 1.27116 D69 -2.92152 -0.00001 0.00000 -0.00187 -0.00187 -2.92339 D70 -0.32046 -0.00001 0.00000 0.00261 0.00261 -0.31785 D71 2.07953 -0.00002 0.00000 0.00030 0.00031 2.07984 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010033 0.001800 NO RMS Displacement 0.002453 0.001200 NO Predicted change in Energy=-7.650054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103093 1.220170 0.176643 2 6 0 -1.428359 -0.000015 -0.411995 3 6 0 -1.103062 -1.220108 0.176816 4 6 0 1.103094 -1.220082 0.176810 5 6 0 1.428359 0.000023 -0.411995 6 6 0 1.103062 1.220196 0.176649 7 1 0 -1.328176 2.147052 -0.344656 8 1 0 -1.614800 -0.000094 -1.487099 9 1 0 1.614800 -0.000046 -1.487099 10 1 0 1.112788 1.300388 1.260501 11 1 0 1.328124 2.147088 -0.344643 12 1 0 -1.112825 1.300369 1.260494 13 1 0 -1.328126 -2.147070 -0.344350 14 1 0 -1.112786 -1.300151 1.260679 15 1 0 1.112823 -1.300132 1.260672 16 1 0 1.328178 -2.147035 -0.344363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.440278 1.393249 0.000000 4 C 3.289694 2.871151 2.206156 0.000000 5 C 2.871150 2.856718 2.871152 1.393249 0.000000 6 C 2.206155 2.871151 3.289691 2.440278 1.393249 7 H 1.086980 2.150458 3.414729 4.185760 3.494675 8 H 2.125776 1.091151 2.125776 3.412317 3.227486 9 H 3.412317 3.227486 3.412322 2.125776 1.091151 10 H 2.468058 3.308431 3.526651 2.743583 2.141910 11 H 2.653626 3.494679 4.185761 3.414730 2.150458 12 H 1.086858 2.141910 2.743585 3.526661 3.308434 13 H 3.414730 2.150458 1.086981 2.653629 3.494681 14 H 2.743583 2.141910 1.086857 2.468057 3.308430 15 H 3.526660 3.308433 2.468055 1.086857 2.141910 16 H 4.185761 3.494677 2.653630 1.086981 2.150457 6 7 8 9 10 6 C 0.000000 7 H 2.653628 0.000000 8 H 3.412322 2.448992 0.000000 9 H 2.125776 3.817894 3.229599 0.000000 10 H 1.086858 3.041657 4.084151 3.080982 0.000000 11 H 1.086980 2.656301 3.817904 2.448994 1.827500 12 H 2.468056 1.827500 3.080982 4.084150 2.225612 13 H 4.185762 4.294122 2.448993 3.817905 4.518692 14 H 3.526649 3.808767 3.080982 4.084150 3.422862 15 H 2.743585 4.518699 4.084149 3.080982 2.600520 16 H 3.414729 5.049297 3.817895 2.448991 3.808767 11 12 13 14 15 11 H 0.000000 12 H 3.041649 0.000000 13 H 5.049303 3.808769 0.000000 14 H 4.518690 2.600520 1.827501 0.000000 15 H 3.808768 3.422881 3.041650 2.225609 0.000000 16 H 4.294122 4.518701 2.656305 3.041657 1.827501 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 1.103080 -1.220150 0.176910 2 6 0 1.428359 0.000031 -0.411728 3 6 0 1.103076 1.220128 0.177083 4 6 0 -1.103080 1.220126 0.177077 5 6 0 -1.428359 0.000025 -0.411728 6 6 0 -1.103075 -1.220152 0.176917 7 1 0 1.328153 -2.147035 -0.344389 8 1 0 1.614800 0.000108 -1.486832 9 1 0 -1.614800 0.000095 -1.486832 10 1 0 -1.112802 -1.300344 1.260768 11 1 0 -1.328148 -2.147041 -0.344376 12 1 0 1.112811 -1.300349 1.260762 13 1 0 1.328149 2.147088 -0.344083 14 1 0 1.112800 1.300171 1.260946 15 1 0 -1.112809 1.300177 1.260939 16 1 0 -1.328155 2.147081 -0.344096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421999 3.5680887 2.2807086 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1566655932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758019. SCF Done: E(RB3LYP) = -234.543093038 A.U. after 8 cycles Convg = 0.9637D-08 -V/T = 2.0102 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 -0.000010427 -0.000008428 0.000010034 2 6 -0.000015721 -0.000000083 -0.000018267 3 6 -0.000010662 0.000008323 0.000009494 4 6 0.000010677 0.000008276 0.000009516 5 6 0.000015721 -0.000000083 -0.000018266 6 6 0.000010412 -0.000008478 0.000010008 7 1 -0.000008744 -0.000001960 -0.000000500 8 1 0.000002305 0.000000025 0.000016470 9 1 -0.000002305 0.000000027 0.000016470 10 1 0.000006279 -0.000001186 -0.000008558 11 1 0.000008750 -0.000001981 -0.000000545 12 1 -0.000006291 -0.000001245 -0.000008560 13 1 -0.000008560 0.000002211 -0.000000284 14 1 -0.000006354 0.000001166 -0.000008386 15 1 0.000006365 0.000001225 -0.000008387 16 1 0.000008554 0.000002190 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018267 RMS 0.000008651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016622 RMS 0.000003590 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 --- -0.01562 0.00119 0.00364 0.00491 0.00630 Eigenvalues --- 0.01010 0.01162 0.01254 0.01441 0.01460 Eigenvalues --- 0.01482 0.01621 0.01645 0.01654 0.02302 Eigenvalues --- 0.02328 0.03282 0.04501 0.05584 0.06088 Eigenvalues --- 0.07564 0.07612 0.08220 0.08692 0.08837 Eigenvalues --- 0.09416 0.09541 0.09745 0.28347 0.28817 Eigenvalues --- 0.28951 0.29012 0.29419 0.30020 0.32361 Eigenvalues --- 0.33106 0.37134 0.37830 0.38489 0.38949 Eigenvalues --- 0.40696 0.53634 Eigenvectors required to have negative eigenvalues: R2 R10 R14 R16 R22 1 0.33914 -0.33901 -0.22911 -0.22910 0.22907 R5 D14 D59 D51 D24 1 0.22907 0.13364 -0.13364 -0.13358 0.13357 RFO step: Lambda0=1.745296616D-13 Lambda=-6.92683181D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016998 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R2 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 4.66395 0.00000 0.00000 0.00083 0.00083 4.66479 R5 5.01463 0.00001 0.00000 0.00118 0.00118 5.01580 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R8 5.39841 0.00001 0.00000 0.00054 0.00054 5.39895 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R10 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 R14 5.01463 0.00001 0.00000 0.00117 0.00117 5.01580 R15 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R16 5.01463 0.00001 0.00000 0.00117 0.00117 5.01580 R17 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 R18 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R19 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R22 5.01463 0.00001 0.00000 0.00117 0.00117 5.01580 R23 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R24 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R25 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 A1 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.00822 0.00000 0.00000 -0.00015 -0.00015 2.00808 A4 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A5 2.07585 0.00000 0.00000 0.00003 0.00003 2.07589 A6 1.94853 0.00000 0.00000 0.00003 0.00003 1.94856 A7 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A9 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A10 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A11 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A12 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13402 A13 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A14 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A16 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A17 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A18 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A19 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A21 2.00823 0.00000 0.00000 -0.00015 -0.00015 2.00807 A22 2.02284 0.00000 0.00000 -0.00016 -0.00016 2.02267 A23 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A24 1.94852 0.00000 0.00000 0.00004 0.00004 1.94856 A25 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A26 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A27 1.75009 0.00000 0.00000 -0.00014 -0.00014 1.74995 A28 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A29 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A30 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A31 2.00822 0.00000 0.00000 -0.00015 -0.00015 2.00808 A32 2.07585 0.00000 0.00000 0.00003 0.00003 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A35 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A36 1.36704 0.00000 0.00000 0.00016 0.00016 1.36720 A37 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A38 1.94853 0.00000 0.00000 0.00003 0.00003 1.94856 A39 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A40 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A41 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A42 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A43 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13402 A44 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A47 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A48 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A49 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A50 2.00823 0.00000 0.00000 -0.00015 -0.00015 2.00807 A51 1.75009 0.00000 0.00000 -0.00014 -0.00014 1.74995 A52 1.36704 0.00000 0.00000 0.00017 0.00017 1.36721 A53 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A54 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A55 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A56 1.94852 0.00000 0.00000 0.00004 0.00004 1.94856 D1 1.12013 0.00000 0.00000 0.00024 0.00024 1.12037 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -1.64524 0.00000 0.00000 -0.00011 -0.00011 -1.64535 D4 3.08322 0.00000 0.00000 0.00023 0.00023 3.08344 D5 1.96308 0.00000 0.00000 -0.00001 -0.00001 1.96307 D6 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D7 0.68552 0.00000 0.00000 0.00036 0.00036 0.68588 D8 -0.43462 0.00000 0.00000 0.00013 0.00013 -0.43449 D9 -2.07985 0.00000 0.00000 0.00001 0.00001 -2.07984 D10 1.49420 0.00000 0.00000 0.00012 0.00012 1.49432 D11 0.37406 0.00000 0.00000 -0.00012 -0.00012 0.37395 D12 -1.27117 0.00000 0.00000 -0.00024 -0.00024 -1.27141 D13 -0.59443 0.00000 0.00000 0.00043 0.00043 -0.59399 D14 -1.71456 0.00000 0.00000 0.00020 0.00020 -1.71436 D15 2.92339 0.00000 0.00000 0.00008 0.00008 2.92347 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -1.12014 0.00000 0.00000 -0.00023 -0.00023 -1.12037 D18 -3.08322 0.00000 0.00000 -0.00022 -0.00022 -3.08344 D19 0.59442 0.00000 0.00000 -0.00042 -0.00042 0.59399 D20 -0.68553 0.00000 0.00000 -0.00035 -0.00035 -0.68588 D21 -1.49421 0.00000 0.00000 -0.00010 -0.00010 -1.49431 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D23 -1.96308 0.00000 0.00000 0.00002 0.00002 -1.96307 D24 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D25 0.43461 0.00000 0.00000 -0.00011 -0.00011 0.43450 D26 -0.37407 0.00000 0.00000 0.00013 0.00013 -0.37394 D27 1.64523 0.00000 0.00000 0.00012 0.00012 1.64535 D28 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D29 -2.92339 0.00000 0.00000 -0.00007 -0.00007 -2.92347 D30 2.07984 0.00000 0.00000 0.00001 0.00001 2.07985 D31 1.27116 0.00000 0.00000 0.00025 0.00025 1.27141 D32 2.24249 0.00000 0.00000 -0.00008 -0.00008 2.24240 D33 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 -2.02035 0.00000 0.00000 -0.00005 -0.00005 -2.02039 D35 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -2.24248 0.00000 0.00000 0.00007 0.00007 -2.24241 D37 2.02036 0.00000 0.00000 0.00003 0.00003 2.02039 D38 -2.02035 0.00000 0.00000 -0.00005 -0.00005 -2.02039 D39 2.02036 0.00000 0.00000 0.00003 0.00003 2.02039 D40 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D43 1.12013 0.00000 0.00000 0.00024 0.00024 1.12037 D44 -1.64524 0.00000 0.00000 -0.00011 -0.00011 -1.64535 D45 0.37406 0.00000 0.00000 -0.00012 -0.00012 0.37395 D46 1.49420 0.00000 0.00000 0.00012 0.00012 1.49432 D47 -1.27117 0.00000 0.00000 -0.00023 -0.00023 -1.27141 D48 -0.43462 0.00000 0.00000 0.00013 0.00013 -0.43449 D49 0.68552 0.00000 0.00000 0.00036 0.00036 0.68588 D50 -2.07985 0.00000 0.00000 0.00001 0.00001 -2.07984 D51 -1.71456 0.00000 0.00000 0.00020 0.00020 -1.71436 D52 -0.59442 0.00000 0.00000 0.00043 0.00043 -0.59399 D53 2.92339 0.00000 0.00000 0.00008 0.00008 2.92347 D54 1.96308 0.00000 0.00000 -0.00001 -0.00001 1.96307 D55 3.08322 0.00000 0.00000 0.00023 0.00023 3.08344 D56 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D57 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -0.37407 0.00000 0.00000 0.00013 0.00013 -0.37394 D59 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D60 -1.96308 0.00000 0.00000 0.00002 0.00002 -1.96307 D61 0.43461 0.00000 0.00000 -0.00011 -0.00011 0.43450 D62 -1.12014 0.00000 0.00000 -0.00023 -0.00023 -1.12037 D63 -1.49421 0.00000 0.00000 -0.00010 -0.00010 -1.49431 D64 0.59442 0.00000 0.00000 -0.00043 -0.00043 0.59400 D65 -3.08322 0.00000 0.00000 -0.00022 -0.00022 -3.08344 D66 -0.68553 0.00000 0.00000 -0.00035 -0.00035 -0.68588 D67 1.64523 0.00000 0.00000 0.00012 0.00012 1.64535 D68 1.27116 0.00000 0.00000 0.00025 0.00025 1.27141 D69 -2.92339 0.00000 0.00000 -0.00007 -0.00007 -2.92347 D70 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D71 2.07984 0.00000 0.00000 0.00001 0.00001 2.07985 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-3.463409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6536 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6536 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6536 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6536 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4681 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5015 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0627 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.9005 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9377 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6423 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3256 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.612 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3865 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2724 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2679 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4985 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4986 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1443 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8382 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.5014 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9376 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0629 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.9001 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4239 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.642 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3257 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3865 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2727 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.612 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.5014 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.9004 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0626 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9377 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7243 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.612 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2723 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3257 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3864 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6424 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4239 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.4986 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.4986 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8382 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2679 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1443 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1443 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.5014 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.9001 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9376 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0629 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.2728 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3256 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.612 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4238 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3866 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6419 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.179 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0002 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2652 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6553 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4762 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2112 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2775 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.9016 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1666 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6114 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4322 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8328 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0581 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2372 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4978 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0004 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1793 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6556 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0577 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.278 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6118 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4765 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2368 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.9011 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4327 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2648 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2115 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.4981 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1661 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8323 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4851 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0003 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7573 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0003 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4845 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7579 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7573 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7579 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0003 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0002 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.179 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2652 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4322 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6113 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8328 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9016 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2775 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1666 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2371 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.058 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.4979 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4763 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6554 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2113 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4327 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.237 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4764 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.9011 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1793 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6118 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0578 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6555 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.278 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2648 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8323 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.498 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2114 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103093 1.220170 0.176643 2 6 0 -1.428359 -0.000015 -0.411995 3 6 0 -1.103062 -1.220108 0.176816 4 6 0 1.103094 -1.220082 0.176810 5 6 0 1.428359 0.000023 -0.411995 6 6 0 1.103062 1.220196 0.176649 7 1 0 -1.328176 2.147052 -0.344656 8 1 0 -1.614800 -0.000094 -1.487099 9 1 0 1.614800 -0.000046 -1.487099 10 1 0 1.112788 1.300388 1.260501 11 1 0 1.328124 2.147088 -0.344643 12 1 0 -1.112825 1.300369 1.260494 13 1 0 -1.328126 -2.147070 -0.344350 14 1 0 -1.112786 -1.300151 1.260679 15 1 0 1.112823 -1.300132 1.260672 16 1 0 1.328178 -2.147035 -0.344363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.440278 1.393249 0.000000 4 C 3.289694 2.871151 2.206156 0.000000 5 C 2.871150 2.856718 2.871152 1.393249 0.000000 6 C 2.206155 2.871151 3.289691 2.440278 1.393249 7 H 1.086980 2.150458 3.414729 4.185760 3.494675 8 H 2.125776 1.091151 2.125776 3.412317 3.227486 9 H 3.412317 3.227486 3.412322 2.125776 1.091151 10 H 2.468058 3.308431 3.526651 2.743583 2.141910 11 H 2.653626 3.494679 4.185761 3.414730 2.150458 12 H 1.086858 2.141910 2.743585 3.526661 3.308434 13 H 3.414730 2.150458 1.086981 2.653629 3.494681 14 H 2.743583 2.141910 1.086857 2.468057 3.308430 15 H 3.526660 3.308433 2.468055 1.086857 2.141910 16 H 4.185761 3.494677 2.653630 1.086981 2.150457 6 7 8 9 10 6 C 0.000000 7 H 2.653628 0.000000 8 H 3.412322 2.448992 0.000000 9 H 2.125776 3.817894 3.229599 0.000000 10 H 1.086858 3.041657 4.084151 3.080982 0.000000 11 H 1.086980 2.656301 3.817904 2.448994 1.827500 12 H 2.468056 1.827500 3.080982 4.084150 2.225612 13 H 4.185762 4.294122 2.448993 3.817905 4.518692 14 H 3.526649 3.808767 3.080982 4.084150 3.422862 15 H 2.743585 4.518699 4.084149 3.080982 2.600520 16 H 3.414729 5.049297 3.817895 2.448991 3.808767 11 12 13 14 15 11 H 0.000000 12 H 3.041649 0.000000 13 H 5.049303 3.808769 0.000000 14 H 4.518690 2.600520 1.827501 0.000000 15 H 3.808768 3.422881 3.041650 2.225609 0.000000 16 H 4.294122 4.518701 2.656305 3.041657 1.827501 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 1.103080 -1.220150 0.176910 2 6 0 1.428359 0.000031 -0.411728 3 6 0 1.103076 1.220128 0.177083 4 6 0 -1.103080 1.220126 0.177077 5 6 0 -1.428359 0.000025 -0.411728 6 6 0 -1.103075 -1.220152 0.176917 7 1 0 1.328153 -2.147035 -0.344389 8 1 0 1.614800 0.000108 -1.486832 9 1 0 -1.614800 0.000095 -1.486832 10 1 0 -1.112802 -1.300344 1.260768 11 1 0 -1.328148 -2.147041 -0.344376 12 1 0 1.112811 -1.300349 1.260762 13 1 0 1.328149 2.147088 -0.344083 14 1 0 1.112800 1.300171 1.260946 15 1 0 -1.112809 1.300177 1.260939 16 1 0 -1.328155 2.147081 -0.344096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421999 3.5680887 2.2807086 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60709 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81257 1.86666 1.89401 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13718 2.17962 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30135 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092663 0.566540 -0.042817 -0.021206 -0.023343 0.107737 2 C 0.566540 4.723900 0.566540 -0.023343 -0.041609 -0.023343 3 C -0.042817 0.566540 5.092663 0.107737 -0.023343 -0.021205 4 C -0.021206 -0.023343 0.107737 5.092663 0.566540 -0.042817 5 C -0.023343 -0.041609 -0.023343 0.566540 4.723900 0.566540 6 C 0.107737 -0.023343 -0.021205 -0.042817 0.566540 5.092663 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007195 8 H -0.054238 0.377114 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054238 0.377114 -0.054238 10 H -0.013128 -0.001342 0.001183 -0.008933 -0.035402 0.370468 11 H -0.007195 0.000375 0.000207 0.005212 -0.025868 0.364837 12 H 0.370468 -0.035402 -0.008933 0.001183 -0.001342 -0.013128 13 H 0.005212 -0.025868 0.364837 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035402 0.370468 -0.013128 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013128 0.370468 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054238 0.000339 -0.013128 -0.007195 0.370468 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054238 0.000339 0.001183 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054238 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377114 -0.035402 -0.025868 -0.001342 6 C -0.007195 0.000339 -0.054238 0.370468 0.364837 -0.013128 7 H 0.567529 -0.007039 0.000054 0.000863 -0.001475 -0.041536 8 H -0.007039 0.617650 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617650 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575639 -0.041536 -0.003868 11 H -0.001475 0.000054 -0.007039 -0.041536 0.567529 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003868 0.000863 0.575639 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035402 -0.001342 0.000375 3 C 0.364837 0.370468 -0.013128 -0.007195 4 C -0.007195 -0.013128 0.370468 0.364837 5 C 0.000375 -0.001342 -0.035402 -0.025868 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567529 -0.041536 0.000863 -0.001475 14 H -0.041536 0.575639 -0.003868 0.000863 15 H 0.000863 -0.003868 0.575639 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567529 Mulliken atomic charges: 1 1 C -0.338327 2 C -0.020196 3 C -0.338327 4 C -0.338327 5 C -0.020196 6 C -0.338327 7 H 0.144307 8 H 0.117049 9 H 0.117049 10 H 0.145593 11 H 0.144307 12 H 0.145593 13 H 0.144307 14 H 0.145593 15 H 0.145593 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 2 C 0.096853 3 C -0.048427 4 C -0.048427 5 C 0.096853 6 C -0.048427 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3211 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0003 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0002 XXZ= -2.5280 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0308 YYYY= -319.1227 ZZZZ= -94.8283 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -0.0074 ZZZX= 0.0000 ZZZY= -0.0079 XXYY= -119.4666 XXZZ= -79.0002 YYZZ= -70.2654 XXYZ= -0.0028 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251566655932D+02 E-N=-9.924608304343D+02 KE= 2.321695354547D+02 1|1|UNPC-CHWS-LAP80|FTS|RB3LYP|6-31G(d)|C6H10|NHT10|31-Oct-2012|0||# o pt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity||boat631g||0,1|C,-1.10 30932102,1.2201699488,0.1766433103|C,-1.4283589441,-0.0000148057,-0.41 19947342|C,-1.1030624081,-1.2201078966,0.176816136|C,1.1030935883,-1.2 200815292,0.1768101111|C,1.4283589699,0.0000229511,-0.4119946451|C,1.1 030620169,1.2201963196,0.176649478|H,-1.3281764935,2.1470521737,-0.344 6560305|H,-1.6147995599,-0.0000935534,-1.4870992|H,1.6147996454,-0.000 0456068,-1.4870991013|H,1.1127876615,1.3003879857,1.2605012153|H,1.328 1241293,2.1470876678,-0.3446427089|H,-1.1128246913,1.3003690527,1.2604 944186|H,-1.3281260676,-2.1470701961,-0.3443502517|H,-1.1127862623,-1. 3001513683,1.2606785329|H,1.112823148,-1.3001324377,1.2606718776|H,1.3 281784777,-2.1470347056,-0.3443634082||Version=EM64W-G09RevC.01|State= 1-A|HF=-234.543093|RMSD=9.637e-009|RMSF=8.651e-006|Dipole=0.,0.000002, 0.0241689|Quadrupole=-3.4185856,1.7256517,1.6929339,-0.0000598,-0.0000 001,-0.0000017|PG=C01 [X(C6H10)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 7 minutes 31.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 13:01:32 2012.