Entering Link 1 = C:\G09W\l1.exe PID= 2636. 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 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Boat 63 1G\boat631G.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07033 -1.20609 0.1781 C 1.3897 0.0005 -0.41386 C 1.06948 1.2066 0.17863 C -1.07029 1.20599 0.1781 C -1.38964 -0.00049 -0.41404 C -1.06957 -1.20649 0.17866 H -1.09551 -1.28054 1.25004 H -1.27542 -2.12429 -0.33959 H 1.27638 -2.1233 -0.34115 H 1.09673 -1.28119 1.24938 H 1.56723 0.00079 -1.47549 H 1.09552 1.28091 1.24999 H 1.27543 2.12426 -0.33985 H -1.56696 -0.00077 -1.47569 H -1.2767 2.12338 -0.34066 H -1.09672 1.28061 1.24942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.4177 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.5717 calculate D2E/DX2 analytically ! ! R5 R(1,9) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(1,10) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7793 calculate D2E/DX2 analytically ! ! R9 R(2,11) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.5719 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.4175 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R16 R(4,12) 2.4177 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.5717 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R24 R(6,9) 2.5718 calculate D2E/DX2 analytically ! ! R25 R(6,10) 2.4176 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3836 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.087 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 115.8793 calculate D2E/DX2 analytically ! ! A4 A(2,1,9) 119.6327 calculate D2E/DX2 analytically ! ! A5 A(2,1,10) 118.8639 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 42.3664 calculate D2E/DX2 analytically ! ! A7 A(7,1,9) 111.0961 calculate D2E/DX2 analytically ! ! A8 A(7,1,10) 65.0212 calculate D2E/DX2 analytically ! ! A9 A(8,1,9) 76.864 calculate D2E/DX2 analytically ! ! A10 A(8,1,10) 101.4318 calculate D2E/DX2 analytically ! ! A11 A(9,1,10) 114.6918 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.683 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6161 calculate D2E/DX2 analytically ! ! A14 A(1,2,11) 117.4533 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6162 calculate D2E/DX2 analytically ! ! A16 A(3,2,11) 117.4537 calculate D2E/DX2 analytically ! ! A17 A(5,2,11) 99.4902 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3828 calculate D2E/DX2 analytically ! ! A19 A(2,3,12) 118.8511 calculate D2E/DX2 analytically ! ! A20 A(2,3,13) 119.6381 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.8545 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.1136 calculate D2E/DX2 analytically ! ! A23 A(12,3,13) 114.6911 calculate D2E/DX2 analytically ! ! A24 A(12,3,15) 101.4684 calculate D2E/DX2 analytically ! ! A25 A(12,3,16) 65.0312 calculate D2E/DX2 analytically ! ! A26 A(13,3,15) 76.872 calculate D2E/DX2 analytically ! ! A27 A(13,3,16) 111.0705 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3645 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3876 calculate D2E/DX2 analytically ! ! A30 A(5,4,12) 115.1005 calculate D2E/DX2 analytically ! ! A31 A(5,4,13) 115.8734 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 119.6419 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 118.8468 calculate D2E/DX2 analytically ! ! A34 A(12,4,13) 42.3661 calculate D2E/DX2 analytically ! ! A35 A(12,4,15) 111.0923 calculate D2E/DX2 analytically ! ! A36 A(12,4,16) 65.0232 calculate D2E/DX2 analytically ! ! A37 A(13,4,15) 76.8803 calculate D2E/DX2 analytically ! ! A38 A(13,4,16) 101.4492 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.688 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6135 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.6195 calculate D2E/DX2 analytically ! ! A42 A(2,5,14) 99.4859 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6697 calculate D2E/DX2 analytically ! ! A44 A(4,5,14) 117.4593 calculate D2E/DX2 analytically ! ! A45 A(6,5,14) 117.461 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.3808 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 118.8492 calculate D2E/DX2 analytically ! ! A48 A(5,6,8) 119.6473 calculate D2E/DX2 analytically ! ! A49 A(5,6,9) 115.8398 calculate D2E/DX2 analytically ! ! A50 A(5,6,10) 115.1264 calculate D2E/DX2 analytically ! ! A51 A(7,6,8) 114.6927 calculate D2E/DX2 analytically ! ! A52 A(7,6,9) 101.4803 calculate D2E/DX2 analytically ! ! A53 A(7,6,10) 65.027 calculate D2E/DX2 analytically ! ! A54 A(8,6,9) 76.8587 calculate D2E/DX2 analytically ! ! A55 A(8,6,10) 111.0429 calculate D2E/DX2 analytically ! ! A56 A(9,6,10) 42.3659 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7353 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0216 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,11) -93.8847 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 39.6237 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) -25.1331 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,11) -118.9962 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 86.8093 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,5) 22.0525 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,11) -71.8107 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,3) 175.9702 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,5) 111.2134 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,11) 17.3503 calculate D2E/DX2 analytically ! ! D13 D(10,1,2,3) -34.4525 calculate D2E/DX2 analytically ! ! D14 D(10,1,2,5) -99.2093 calculate D2E/DX2 analytically ! ! D15 D(10,1,2,11) 166.9276 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0434 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7685 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,12) 34.4293 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,13) -176.0105 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -86.851 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -39.6663 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0117 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,12) 99.1861 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,13) -111.2537 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) -22.0942 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) 25.0905 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,4) 93.8514 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,12) -166.9509 calculate D2E/DX2 analytically ! ! D29 D(11,2,3,13) -17.3906 calculate D2E/DX2 analytically ! ! D30 D(11,2,3,15) 71.7689 calculate D2E/DX2 analytically ! ! D31 D(11,2,3,16) 118.9536 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.7209 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0334 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,14) -116.1239 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0181 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.6695 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,14) 116.1732 calculate D2E/DX2 analytically ! ! D38 D(11,2,5,4) -116.1307 calculate D2E/DX2 analytically ! ! D39 D(11,2,5,6) 116.1818 calculate D2E/DX2 analytically ! ! D40 D(11,2,5,14) 0.0245 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0235 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0117 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7547 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,14) -93.8673 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,2) -25.1202 calculate D2E/DX2 analytically ! ! D46 D(12,4,5,6) 39.6462 calculate D2E/DX2 analytically ! ! D47 D(12,4,5,14) -118.9758 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,2) 22.067 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) 86.8334 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,14) -71.7886 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) 111.2493 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) 176.0156 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,14) 17.3936 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) -99.1991 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) -34.4327 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,14) 166.9453 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0216 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) 99.1681 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,8) -111.2529 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,9) -22.1139 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,10) 25.0726 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.7849 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) 34.4048 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,8) -176.0162 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,9) -86.8772 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,10) -39.6908 calculate D2E/DX2 analytically ! ! D67 D(14,5,6,1) 93.8368 calculate D2E/DX2 analytically ! ! D68 D(14,5,6,7) -166.9735 calculate D2E/DX2 analytically ! ! D69 D(14,5,6,8) -17.3946 calculate D2E/DX2 analytically ! ! D70 D(14,5,6,9) 71.7444 calculate D2E/DX2 analytically ! ! D71 D(14,5,6,10) 118.9309 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 1.070331 -1.206086 0.178097 2 6 0 1.389698 0.000497 -0.413864 3 6 0 1.069475 1.206599 0.178634 4 6 0 -1.070286 1.205993 0.178104 5 6 0 -1.389638 -0.000489 -0.414037 6 6 0 -1.069575 -1.206491 0.178663 7 1 0 -1.095514 -1.280539 1.250039 8 1 0 -1.275419 -2.124294 -0.339590 9 1 0 1.276376 -2.123296 -0.341145 10 1 0 1.096731 -1.281191 1.249382 11 1 0 1.567233 0.000791 -1.475486 12 1 0 1.095523 1.280914 1.249990 13 1 0 1.275428 2.124259 -0.339849 14 1 0 -1.566960 -0.000774 -1.475687 15 1 0 -1.276703 2.123382 -0.340663 16 1 0 -1.096722 1.280609 1.249423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.412685 1.381405 0.000000 4 C 3.224960 2.802707 2.139761 0.000000 5 C 2.802773 2.779336 2.802777 1.381382 0.000000 6 C 2.139906 2.802844 3.224676 2.412484 1.381367 7 H 2.417744 3.253599 3.467123 2.707863 2.119949 8 H 2.571702 3.409267 4.106328 3.376522 2.128177 9 H 1.073937 2.128057 3.376563 4.106167 3.408703 10 H 1.074239 2.120128 2.708568 3.468383 3.254104 11 H 2.106609 1.076364 2.106620 3.338170 3.141618 12 H 2.708276 2.120004 1.074246 2.417702 3.253768 13 H 3.376615 2.128121 1.073937 2.571743 3.409199 14 H 3.338126 3.141544 3.338460 2.106655 1.076357 15 H 4.106463 3.409060 2.571908 1.073932 2.128137 16 H 3.468070 3.253843 2.417535 1.074240 2.119932 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.073927 1.808648 0.000000 9 H 2.571812 2.977913 2.551796 0.000000 10 H 2.417623 2.192245 2.977037 1.808643 0.000000 11 H 3.338637 4.020014 3.726515 2.425505 3.047910 12 H 3.467358 3.370710 4.443374 3.762056 2.562105 13 H 4.106311 4.443170 4.955504 4.247555 3.762270 14 H 2.106661 3.047891 2.425912 3.725164 4.020040 15 H 3.376486 3.761627 4.247676 4.955047 4.444384 16 H 2.707938 2.561148 3.761683 4.443880 3.372544 11 12 13 14 15 11 H 0.000000 12 H 3.047859 0.000000 13 H 2.425683 1.808642 0.000000 14 H 3.134193 4.020057 3.726267 0.000000 15 H 3.725747 2.977816 2.552131 2.425813 0.000000 16 H 4.019915 2.192245 2.977352 3.047834 1.808600 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 1.070331 -1.206086 0.178097 2 6 0 1.389698 0.000497 -0.413864 3 6 0 1.069475 1.206599 0.178634 4 6 0 -1.070286 1.205993 0.178104 5 6 0 -1.389638 -0.000489 -0.414037 6 6 0 -1.069575 -1.206491 0.178663 7 1 0 -1.095514 -1.280539 1.250039 8 1 0 -1.275419 -2.124294 -0.339590 9 1 0 1.276376 -2.123296 -0.341145 10 1 0 1.096731 -1.281191 1.249382 11 1 0 1.567233 0.000791 -1.475486 12 1 0 1.095523 1.280914 1.249990 13 1 0 1.275428 2.124259 -0.339849 14 1 0 -1.566960 -0.000774 -1.475687 15 1 0 -1.276703 2.123382 -0.340663 16 1 0 -1.096722 1.280609 1.249423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354263 3.7592062 2.3805459 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 228.8433302705 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540458126 A.U. after 12 cycles Convg = 0.8072D-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= 1.17D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.35D-05. 19 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.90D-06. Inverted reduced A of dimension 199 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 -- -10.17904 -10.17904 -10.17903 -10.17903 -10.16591 Alpha occ. eigenvalues -- -10.16589 -0.80362 -0.75961 -0.69099 -0.63893 Alpha occ. eigenvalues -- -0.56784 -0.52634 -0.48259 -0.45115 -0.43956 Alpha occ. eigenvalues -- -0.39943 -0.38162 -0.37379 -0.35301 -0.34428 Alpha occ. eigenvalues -- -0.33462 -0.23464 -0.20691 Alpha virt. eigenvalues -- 0.00096 0.02224 0.09751 0.11803 0.13196 Alpha virt. eigenvalues -- 0.14517 0.14698 0.17899 0.18953 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23940 0.24202 0.26939 0.33065 Alpha virt. eigenvalues -- 0.36956 0.41463 0.48176 0.50555 0.54227 Alpha virt. eigenvalues -- 0.55707 0.55981 0.57930 0.61239 0.62067 Alpha virt. eigenvalues -- 0.64042 0.64997 0.67852 0.72213 0.74160 Alpha virt. eigenvalues -- 0.78738 0.80567 0.84662 0.86294 0.88314 Alpha virt. eigenvalues -- 0.88544 0.89229 0.90478 0.91757 0.93642 Alpha virt. eigenvalues -- 0.95244 0.96986 0.99363 1.02552 1.13166 Alpha virt. eigenvalues -- 1.15352 1.22151 1.24567 1.29287 1.42463 Alpha virt. eigenvalues -- 1.52170 1.55530 1.56357 1.63392 1.66394 Alpha virt. eigenvalues -- 1.73487 1.77614 1.82359 1.86830 1.91879 Alpha virt. eigenvalues -- 1.97187 2.03277 2.05898 2.07541 2.10072 Alpha virt. eigenvalues -- 2.10215 2.17892 2.19788 2.27051 2.27208 Alpha virt. eigenvalues -- 2.32447 2.33692 2.38876 2.52127 2.53133 Alpha virt. eigenvalues -- 2.59528 2.61017 2.77426 2.82981 2.87295 Alpha virt. eigenvalues -- 2.92572 4.14236 4.27745 4.31856 4.40365 Alpha virt. eigenvalues -- 4.43179 4.54727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096580 0.575938 -0.041934 -0.025155 -0.029076 0.108797 2 C 0.575938 4.717974 0.575908 -0.029083 -0.050094 -0.029093 3 C -0.041934 0.575908 5.096519 0.108877 -0.029096 -0.025148 4 C -0.025155 -0.029083 0.108877 5.096563 0.575894 -0.041917 5 C -0.029076 -0.050094 -0.029096 0.575894 4.717919 0.575959 6 C 0.108797 -0.029093 -0.025148 -0.041917 0.575959 5.096528 7 H -0.014689 -0.001681 0.001412 -0.009749 -0.035287 0.372697 8 H -0.008871 0.000408 0.000257 0.005723 -0.025945 0.366582 9 H 0.366578 -0.025947 0.005723 0.000257 0.000406 -0.008862 10 H 0.372699 -0.035271 -0.009738 0.001408 -0.001677 -0.014691 11 H -0.056216 0.380617 -0.056223 0.000434 -0.001402 0.000436 12 H -0.009737 -0.035290 0.372695 -0.014698 -0.001680 0.001411 13 H 0.005723 -0.025945 0.366579 -0.008874 0.000408 0.000257 14 H 0.000435 -0.001403 0.000437 -0.056223 0.380620 -0.056218 15 H 0.000257 0.000406 -0.008869 0.366580 -0.025948 0.005723 16 H 0.001410 -0.001679 -0.014696 0.372694 -0.035282 -0.009751 7 8 9 10 11 12 1 C -0.014689 -0.008871 0.366578 0.372699 -0.056216 -0.009737 2 C -0.001681 0.000408 -0.025947 -0.035271 0.380617 -0.035290 3 C 0.001412 0.000257 0.005723 -0.009738 -0.056223 0.372695 4 C -0.009749 0.005723 0.000257 0.001408 0.000434 -0.014698 5 C -0.035287 -0.025945 0.000406 -0.001677 -0.001402 -0.001680 6 C 0.372697 0.366582 -0.008862 -0.014691 0.000436 0.001411 7 H 0.574897 -0.042038 0.001116 -0.005140 -0.000072 -0.000226 8 H -0.042038 0.567302 -0.002168 0.001113 0.000077 -0.000011 9 H 0.001116 -0.002168 0.567324 -0.042039 -0.007531 -0.000054 10 H -0.005140 0.001113 -0.042039 0.574857 0.006186 0.005325 11 H -0.000072 0.000077 -0.007531 0.006186 0.619696 0.006188 12 H -0.000226 -0.000011 -0.000054 0.005325 0.006188 0.574898 13 H -0.000011 -0.000002 -0.000240 -0.000054 -0.007527 -0.042035 14 H 0.006187 -0.007522 0.000078 -0.000072 -0.000458 -0.000072 15 H -0.000053 -0.000240 -0.000002 -0.000011 0.000077 0.001115 16 H 0.005334 -0.000054 -0.000011 -0.000226 -0.000072 -0.005141 13 14 15 16 1 C 0.005723 0.000435 0.000257 0.001410 2 C -0.025945 -0.001403 0.000406 -0.001679 3 C 0.366579 0.000437 -0.008869 -0.014696 4 C -0.008874 -0.056223 0.366580 0.372694 5 C 0.000408 0.380620 -0.025948 -0.035282 6 C 0.000257 -0.056218 0.005723 -0.009751 7 H -0.000011 0.006187 -0.000053 0.005334 8 H -0.000002 -0.007522 -0.000240 -0.000054 9 H -0.000240 0.000078 -0.000002 -0.000011 10 H -0.000054 -0.000072 -0.000011 -0.000226 11 H -0.007527 -0.000458 0.000077 -0.000072 12 H -0.042035 -0.000072 0.001115 -0.005141 13 H 0.567312 0.000077 -0.002168 0.001115 14 H 0.000077 0.619678 -0.007524 0.006187 15 H -0.002168 -0.007524 0.567319 -0.042038 16 H 0.001115 0.006187 -0.042038 0.574890 Mulliken atomic charges: 1 1 C -0.342737 2 C -0.015766 3 C -0.342703 4 C -0.342730 5 C -0.015720 6 C -0.342710 7 H 0.147305 8 H 0.145388 9 H 0.145373 10 H 0.147331 11 H 0.115788 12 H 0.147310 13 H 0.145384 14 H 0.115793 15 H 0.145374 16 H 0.147319 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050033 2 C 0.100023 3 C -0.050009 4 C -0.050037 5 C 0.100073 6 C -0.050017 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861295 2 C -0.425358 3 C -0.861311 4 C -0.861338 5 C -0.425273 6 C -0.861189 7 H 0.377680 8 H 0.496151 9 H 0.496024 10 H 0.377890 11 H 0.400121 12 H 0.377747 13 H 0.496143 14 H 0.400084 15 H 0.496156 16 H 0.377766 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012619 2 C -0.025237 3 C 0.012579 4 C 0.012585 5 C -0.025189 6 C 0.012642 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): = 585.4861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6472 YY= -35.5375 ZZ= -35.4727 XY= -0.0017 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7614 YY= 2.3483 ZZ= 2.4131 XY= -0.0017 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0007 ZZZ= 1.1657 XYY= -0.0015 XXY= 0.0022 XXZ= -2.1646 XZZ= 0.0004 YZZ= -0.0008 YYZ= -1.5965 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.2997 YYYY= -311.9469 ZZZZ= -93.7890 XXXY= -0.0106 XXXZ= -0.0017 YYYX= 0.0014 YYYZ= 0.0001 ZZZX= 0.0008 ZZZY= -0.0007 XXYY= -115.8558 XXZZ= -75.5217 YYZZ= -68.7173 XXYZ= -0.0006 YYXZ= 0.0003 ZZXY= -0.0038 N-N= 2.288433302705D+02 E-N=-1.000107151843D+03 KE= 2.325261618125D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.723 -0.009 133.378 0.001 -0.005 79.728 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 -0.002434389 -0.002137889 -0.001168775 2 6 0.009568628 -0.000007168 0.002236951 3 6 -0.002445968 0.002140873 -0.001153357 4 6 0.002453310 0.002167426 -0.001135147 5 6 -0.009574797 -0.000019810 0.002228931 6 6 0.002439586 -0.002148142 -0.001158445 7 1 -0.000746348 -0.001044564 0.008941749 8 1 -0.002874447 -0.008261332 -0.003789377 9 1 0.002884768 -0.008257272 -0.003784090 10 1 0.000744303 -0.001041956 0.008943187 11 1 0.001022308 0.000002581 -0.010234365 12 1 0.000740860 0.001046457 0.008943102 13 1 0.002872102 0.008258593 -0.003784184 14 1 -0.001032034 -0.000006048 -0.010236186 15 1 -0.002869189 0.008258131 -0.003796501 16 1 -0.000748692 0.001050119 0.008946507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010236186 RMS 0.004878466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012595176 RMS 0.002980986 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 --- -0.01561 0.00119 0.00453 0.00491 0.00632 Eigenvalues --- 0.01010 0.01162 0.01266 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01707 0.02329 Eigenvalues --- 0.02362 0.03283 0.04503 0.05585 0.06095 Eigenvalues --- 0.07568 0.07615 0.08223 0.08695 0.08840 Eigenvalues --- 0.09417 0.09542 0.09752 0.28350 0.28823 Eigenvalues --- 0.28954 0.29084 0.29495 0.30024 0.32365 Eigenvalues --- 0.33112 0.37149 0.37920 0.38523 0.38968 Eigenvalues --- 0.40732 0.53930 Eigenvectors required to have negative eigenvalues: R10 R2 R13 R17 R24 1 -0.33729 0.33722 -0.22797 -0.22789 0.22788 R4 D14 D54 D23 D58 1 0.22783 0.13399 -0.13394 0.13388 -0.13384 RFO step: Lambda0=2.350058038D-09 Lambda=-4.55560397D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01758316 RMS(Int)= 0.00008727 Iteration 2 RMS(Cart)= 0.00005309 RMS(Int)= 0.00003386 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.01256 0.00000 0.02293 0.02293 2.63339 R2 4.04384 -0.00130 0.00000 0.06114 0.06113 4.10496 R3 4.56887 0.00203 0.00000 0.05377 0.05371 4.62258 R4 4.85981 0.00273 0.00000 0.08671 0.08678 4.94659 R5 2.02945 0.00682 0.00000 0.02326 0.02321 2.05266 R6 2.03002 0.00670 0.00000 0.02262 0.02266 2.05268 R7 2.61048 0.01257 0.00000 0.02291 0.02291 2.63339 R8 5.25218 0.00321 0.00000 0.10563 0.10562 5.35781 R9 2.03403 0.01026 0.00000 0.02642 0.02642 2.06045 R10 4.04356 -0.00130 0.00000 0.06138 0.06137 4.10493 R11 2.03003 0.00670 0.00000 0.02262 0.02265 2.05268 R12 2.02945 0.00682 0.00000 0.02326 0.02321 2.05266 R13 4.86020 0.00272 0.00000 0.08658 0.08665 4.94686 R14 4.56848 0.00202 0.00000 0.05396 0.05389 4.62237 R15 2.61043 0.01260 0.00000 0.02296 0.02296 2.63339 R16 4.56879 0.00202 0.00000 0.05378 0.05372 4.62251 R17 4.85989 0.00272 0.00000 0.08672 0.08679 4.94668 R18 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R19 2.03002 0.00670 0.00000 0.02263 0.02266 2.05268 R20 2.61041 0.01257 0.00000 0.02297 0.02297 2.63337 R21 2.03402 0.01027 0.00000 0.02643 0.02643 2.06045 R22 2.03003 0.00670 0.00000 0.02262 0.02265 2.05268 R23 2.02943 0.00682 0.00000 0.02327 0.02322 2.05265 R24 4.86002 0.00273 0.00000 0.08672 0.08679 4.94681 R25 4.56865 0.00202 0.00000 0.05377 0.05371 4.62236 A1 1.80438 -0.00026 0.00000 0.00667 0.00661 1.81100 A2 2.00865 0.00049 0.00000 0.00557 0.00551 2.01415 A3 2.02247 0.00064 0.00000 0.00718 0.00715 2.02963 A4 2.08798 0.00087 0.00000 0.00072 0.00069 2.08867 A5 2.07457 0.00049 0.00000 -0.00065 -0.00067 2.07390 A6 0.73943 0.00187 0.00000 -0.00483 -0.00481 0.73462 A7 1.93899 -0.00013 0.00000 0.00653 0.00646 1.94545 A8 1.13483 -0.00138 0.00000 -0.00619 -0.00616 1.12868 A9 1.34153 -0.00127 0.00000 0.01437 0.01431 1.35584 A10 1.77032 0.00003 0.00000 -0.00969 -0.00965 1.76067 A11 2.00175 -0.00130 0.00000 -0.00614 -0.00616 1.99559 A12 2.12377 0.00104 0.00000 0.00461 0.00451 2.12828 A13 1.33720 0.00026 0.00000 -0.00666 -0.00661 1.33059 A14 2.04995 -0.00052 0.00000 -0.00489 -0.00489 2.04505 A15 1.33720 0.00026 0.00000 -0.00664 -0.00659 1.33061 A16 2.04995 -0.00052 0.00000 -0.00491 -0.00491 2.04504 A17 1.73643 -0.00030 0.00000 0.00184 0.00178 1.73821 A18 1.80437 -0.00026 0.00000 0.00666 0.00661 1.81098 A19 2.07434 0.00050 0.00000 -0.00047 -0.00048 2.07386 A20 2.08808 0.00086 0.00000 0.00066 0.00062 2.08870 A21 2.02204 0.00064 0.00000 0.00730 0.00728 2.02932 A22 2.00911 0.00049 0.00000 0.00542 0.00536 2.01447 A23 2.00174 -0.00130 0.00000 -0.00612 -0.00615 1.99559 A24 1.77096 0.00003 0.00000 -0.00996 -0.00993 1.76103 A25 1.13501 -0.00138 0.00000 -0.00629 -0.00625 1.12875 A26 1.34167 -0.00128 0.00000 0.01420 0.01415 1.35582 A27 1.93855 -0.00013 0.00000 0.00659 0.00653 1.94507 A28 0.73940 0.00187 0.00000 -0.00481 -0.00480 0.73460 A29 1.80445 -0.00026 0.00000 0.00658 0.00653 1.81098 A30 2.00888 0.00049 0.00000 0.00538 0.00532 2.01420 A31 2.02237 0.00063 0.00000 0.00721 0.00719 2.02956 A32 2.08814 0.00086 0.00000 0.00059 0.00055 2.08870 A33 2.07427 0.00050 0.00000 -0.00040 -0.00041 2.07385 A34 0.73943 0.00187 0.00000 -0.00483 -0.00481 0.73462 A35 1.93893 -0.00013 0.00000 0.00656 0.00649 1.94542 A36 1.13487 -0.00138 0.00000 -0.00621 -0.00618 1.12869 A37 1.34181 -0.00128 0.00000 0.01414 0.01408 1.35590 A38 1.77062 0.00003 0.00000 -0.00991 -0.00988 1.76075 A39 2.00168 -0.00130 0.00000 -0.00608 -0.00610 1.99558 A40 1.33716 0.00026 0.00000 -0.00660 -0.00655 1.33061 A41 1.33726 0.00026 0.00000 -0.00668 -0.00662 1.33064 A42 1.73636 -0.00030 0.00000 0.00183 0.00177 1.73812 A43 2.12354 0.00104 0.00000 0.00477 0.00467 2.12821 A44 2.05005 -0.00052 0.00000 -0.00496 -0.00497 2.04509 A45 2.05008 -0.00052 0.00000 -0.00500 -0.00501 2.04507 A46 1.80433 -0.00026 0.00000 0.00667 0.00662 1.81095 A47 2.07431 0.00050 0.00000 -0.00045 -0.00046 2.07385 A48 2.08824 0.00086 0.00000 0.00053 0.00050 2.08874 A49 2.02179 0.00064 0.00000 0.00748 0.00745 2.02924 A50 2.00933 0.00049 0.00000 0.00524 0.00518 2.01452 A51 2.00176 -0.00130 0.00000 -0.00614 -0.00616 1.99560 A52 1.77117 0.00002 0.00000 -0.01008 -0.01004 1.76112 A53 1.13493 -0.00138 0.00000 -0.00619 -0.00616 1.12878 A54 1.34144 -0.00127 0.00000 0.01436 0.01430 1.35574 A55 1.93806 -0.00012 0.00000 0.00694 0.00688 1.94494 A56 0.73943 0.00187 0.00000 -0.00483 -0.00481 0.73461 D1 1.12984 -0.00003 0.00000 -0.01633 -0.01634 1.11351 D2 -0.00038 0.00000 0.00000 0.00015 0.00015 -0.00023 D3 -1.63860 0.00011 0.00000 0.00041 0.00041 -1.63819 D4 0.69156 -0.00135 0.00000 -0.01758 -0.01760 0.67396 D5 -0.43866 -0.00131 0.00000 -0.00110 -0.00112 -0.43978 D6 -2.07688 -0.00121 0.00000 -0.00084 -0.00086 -2.07773 D7 1.51511 0.00100 0.00000 -0.02040 -0.02042 1.49469 D8 0.38489 0.00103 0.00000 -0.00392 -0.00394 0.38095 D9 -1.25333 0.00114 0.00000 -0.00366 -0.00367 -1.25700 D10 3.07126 0.00018 0.00000 0.00187 0.00186 3.07312 D11 1.94104 0.00022 0.00000 0.01834 0.01834 1.95938 D12 0.30282 0.00032 0.00000 0.01861 0.01861 0.32143 D13 -0.60131 -0.00008 0.00000 -0.01245 -0.01247 -0.61378 D14 -1.73153 -0.00005 0.00000 0.00402 0.00401 -1.72752 D15 2.91344 0.00005 0.00000 0.00428 0.00428 2.91771 D16 0.00076 0.00000 0.00000 -0.00029 -0.00029 0.00047 D17 -1.13042 0.00003 0.00000 0.01652 0.01653 -1.11389 D18 0.60090 0.00009 0.00000 0.01257 0.01258 0.61349 D19 -3.07196 -0.00018 0.00000 -0.00147 -0.00146 -3.07343 D20 -1.51584 -0.00100 0.00000 0.02063 0.02065 -1.49519 D21 -0.69231 0.00135 0.00000 0.01782 0.01784 -0.67447 D22 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00017 D23 1.73112 0.00005 0.00000 -0.00392 -0.00391 1.72721 D24 -1.94174 -0.00021 0.00000 -0.01796 -0.01796 -1.95970 D25 -0.38562 -0.00103 0.00000 0.00414 0.00415 -0.38146 D26 0.43791 0.00131 0.00000 0.00133 0.00135 0.43926 D27 1.63802 -0.00011 0.00000 -0.00021 -0.00021 1.63780 D28 -2.91384 -0.00005 0.00000 -0.00417 -0.00416 -2.91800 D29 -0.30352 -0.00032 0.00000 -0.01821 -0.01821 -0.32173 D30 1.25260 -0.00114 0.00000 0.00389 0.00390 1.25651 D31 2.07613 0.00121 0.00000 0.00108 0.00110 2.07723 D32 2.22915 0.00093 0.00000 0.01163 0.01163 2.24078 D33 0.00058 0.00000 0.00000 -0.00023 -0.00023 0.00036 D34 -2.02674 0.00047 0.00000 0.00573 0.00573 -2.02102 D35 0.00032 0.00000 0.00000 -0.00006 -0.00006 0.00026 D36 -2.22825 -0.00093 0.00000 -0.01191 -0.01191 -2.24017 D37 2.02760 -0.00046 0.00000 -0.00596 -0.00596 2.02164 D38 -2.02686 0.00046 0.00000 0.00579 0.00579 -2.02107 D39 2.02775 -0.00047 0.00000 -0.00606 -0.00606 2.02169 D40 0.00043 0.00000 0.00000 -0.00011 -0.00011 0.00032 D41 0.00041 0.00000 0.00000 -0.00007 -0.00007 0.00034 D42 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00017 D43 1.13018 -0.00004 0.00000 -0.01652 -0.01653 1.11366 D44 -1.63829 0.00011 0.00000 0.00027 0.00027 -1.63802 D45 -0.43843 -0.00131 0.00000 -0.00125 -0.00126 -0.43969 D46 0.69196 -0.00135 0.00000 -0.01780 -0.01783 0.67413 D47 -2.07652 -0.00121 0.00000 -0.00102 -0.00103 -2.07755 D48 0.38514 0.00103 0.00000 -0.00410 -0.00411 0.38103 D49 1.51553 0.00099 0.00000 -0.02066 -0.02068 1.49485 D50 -1.25295 0.00113 0.00000 -0.00387 -0.00388 -1.25683 D51 1.94167 0.00021 0.00000 0.01784 0.01784 1.95950 D52 3.07205 0.00017 0.00000 0.00128 0.00127 3.07332 D53 0.30358 0.00031 0.00000 0.01807 0.01807 0.32164 D54 -1.73135 -0.00005 0.00000 0.00390 0.00390 -1.72745 D55 -0.60096 -0.00009 0.00000 -0.01265 -0.01267 -0.61363 D56 2.91374 0.00005 0.00000 0.00413 0.00413 2.91787 D57 -0.00038 0.00000 0.00000 0.00015 0.00015 -0.00023 D58 1.73081 0.00005 0.00000 -0.00366 -0.00365 1.72716 D59 -1.94173 -0.00021 0.00000 -0.01795 -0.01795 -1.95968 D60 -0.38596 -0.00103 0.00000 0.00438 0.00440 -0.38156 D61 0.43760 0.00131 0.00000 0.00155 0.00156 0.43916 D62 -1.13071 0.00004 0.00000 0.01666 0.01667 -1.11404 D63 0.60048 0.00009 0.00000 0.01286 0.01288 0.61335 D64 -3.07206 -0.00017 0.00000 -0.00144 -0.00142 -3.07349 D65 -1.51629 -0.00099 0.00000 0.02090 0.02092 -1.49537 D66 -0.69273 0.00135 0.00000 0.01806 0.01809 -0.67465 D67 1.63776 -0.00011 0.00000 -0.00011 -0.00011 1.63765 D68 -2.91424 -0.00005 0.00000 -0.00392 -0.00391 -2.91815 D69 -0.30359 -0.00032 0.00000 -0.01821 -0.01821 -0.32180 D70 1.25218 -0.00113 0.00000 0.00412 0.00413 1.25631 D71 2.07574 0.00121 0.00000 0.00129 0.00130 2.07704 Item Value Threshold Converged? Maximum Force 0.012595 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.060906 0.001800 NO RMS Displacement 0.017574 0.001200 NO Predicted change in Energy=-2.456986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086505 -1.218197 0.176918 2 6 0 1.417623 0.000473 -0.412264 3 6 0 1.085718 1.218728 0.177327 4 6 0 -1.086520 1.218155 0.176994 5 6 0 -1.417606 -0.000473 -0.412289 6 6 0 -1.085747 -1.218714 0.177334 7 1 0 -1.105118 -1.298793 1.260437 8 1 0 -1.305077 -2.145994 -0.344120 9 1 0 1.306212 -2.145111 -0.345035 10 1 0 1.106196 -1.298797 1.259973 11 1 0 1.599320 0.000720 -1.487362 12 1 0 1.105101 1.298860 1.260427 13 1 0 1.305075 2.145983 -0.344164 14 1 0 -1.599190 -0.000690 -1.487405 15 1 0 -1.306318 2.145124 -0.344822 16 1 0 -1.106196 1.298609 1.260062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393532 0.000000 3 C 2.436926 1.393529 0.000000 4 C 3.264636 2.846174 2.172238 0.000000 5 C 2.846153 2.835230 2.846179 1.393531 0.000000 6 C 2.172252 2.846209 3.264412 2.436870 1.393520 7 H 2.446165 3.293971 3.508675 2.740296 2.140396 8 H 2.617623 3.467717 4.160428 3.411279 2.149551 9 H 1.086220 2.149526 3.411289 4.160438 3.467446 10 H 1.086229 2.140436 2.740525 3.509402 3.294190 11 H 2.125692 1.090344 2.125682 3.386143 3.202753 12 H 2.740423 2.140414 1.086233 2.446128 3.293979 13 H 3.411306 2.149539 1.086219 2.617670 3.467696 14 H 3.386038 3.202669 3.386302 2.125709 1.090342 15 H 4.160498 3.467554 2.617763 1.086220 2.149540 16 H 3.509338 3.294160 2.446054 1.086230 2.140409 6 7 8 9 10 6 C 0.000000 7 H 1.086232 0.000000 8 H 1.086217 1.825468 0.000000 9 H 2.617738 3.017998 2.611290 0.000000 10 H 2.446045 2.211315 3.017465 1.825460 0.000000 11 H 3.386417 4.068553 3.788259 2.448553 3.078923 12 H 3.508716 3.410700 4.500061 3.805114 2.597658 13 H 4.160430 4.500029 5.023342 4.291094 3.805170 14 H 2.125691 3.078931 2.448659 3.787468 4.068450 15 H 3.411261 3.804984 4.291117 5.023089 4.500687 16 H 2.740371 2.597402 3.805028 4.500584 3.411921 11 12 13 14 15 11 H 0.000000 12 H 3.078923 0.000000 13 H 2.448599 1.825464 0.000000 14 H 3.198510 4.068489 3.788135 0.000000 15 H 3.787691 3.017934 2.611394 2.448630 0.000000 16 H 4.068498 2.211297 3.017584 3.078928 1.825455 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 1.086418 -1.218273 0.177089 2 6 0 1.417627 0.000373 -0.412092 3 6 0 1.085812 1.218653 0.177499 4 6 0 -1.086426 1.218242 0.177166 5 6 0 -1.417603 -0.000362 -0.412118 6 6 0 -1.085834 -1.218628 0.177506 7 1 0 -1.105211 -1.298705 1.260608 8 1 0 -1.305233 -2.145891 -0.343948 9 1 0 1.306056 -2.145202 -0.344864 10 1 0 1.106103 -1.298874 1.260145 11 1 0 1.599324 0.000606 -1.487191 12 1 0 1.105201 1.298784 1.260598 13 1 0 1.305239 2.145892 -0.343992 14 1 0 -1.599186 -0.000565 -1.487234 15 1 0 -1.306155 2.145226 -0.344650 16 1 0 -1.106096 1.298697 1.260233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511475 3.6428814 2.3136878 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 226.1129328722 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) = -234.542971596 A.U. after 12 cycles Convg = 0.3017D-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 0.000418982 0.000050918 -0.000345625 2 6 0.001557427 -0.000000867 0.000579784 3 6 0.000420188 -0.000048410 -0.000347545 4 6 -0.000416634 -0.000047141 -0.000345685 5 6 -0.001557671 0.000000435 0.000585511 6 6 -0.000417871 0.000044618 -0.000351718 7 1 -0.000240536 -0.000059099 0.000490183 8 1 -0.000631173 -0.000472056 -0.000174886 9 1 0.000633910 -0.000470782 -0.000172175 10 1 0.000237944 -0.000057592 0.000491603 11 1 -0.000029035 -0.000000089 -0.000521236 12 1 0.000239039 0.000058544 0.000490180 13 1 0.000630491 0.000471381 -0.000173615 14 1 0.000024247 0.000000189 -0.000520844 15 1 -0.000629061 0.000471175 -0.000174913 16 1 -0.000240246 0.000058775 0.000490979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557671 RMS 0.000480399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000660455 RMS 0.000174476 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 --- -0.01561 0.00119 0.00459 0.00491 0.00638 Eigenvalues --- 0.01010 0.01162 0.01281 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01705 0.02329 Eigenvalues --- 0.02341 0.03282 0.04502 0.05584 0.06091 Eigenvalues --- 0.07567 0.07614 0.08221 0.08694 0.08839 Eigenvalues --- 0.09416 0.09541 0.09750 0.28349 0.28821 Eigenvalues --- 0.28953 0.29022 0.29443 0.30022 0.32364 Eigenvalues --- 0.33110 0.37147 0.37853 0.38523 0.38966 Eigenvalues --- 0.40728 0.53736 Eigenvectors required to have negative eigenvalues: R10 R2 R13 R24 R17 1 -0.33910 0.33907 -0.22855 0.22853 -0.22847 R4 D14 D54 D23 D58 1 0.22846 0.13349 -0.13345 0.13339 -0.13336 RFO step: Lambda0=1.115560162D-11 Lambda=-1.86773231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00739807 RMS(Int)= 0.00002758 Iteration 2 RMS(Cart)= 0.00001918 RMS(Int)= 0.00001866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 0.00051 0.00000 0.00025 0.00025 2.63364 R2 4.10496 0.00027 0.00000 0.04542 0.04542 4.15039 R3 4.62258 0.00033 0.00000 0.02942 0.02941 4.65199 R4 4.94659 0.00051 0.00000 0.05034 0.05037 4.99696 R5 2.05266 0.00032 0.00000 0.00159 0.00154 2.05420 R6 2.05268 0.00029 0.00000 0.00142 0.00141 2.05409 R7 2.63339 0.00051 0.00000 0.00025 0.00025 2.63364 R8 5.35781 0.00066 0.00000 0.03217 0.03218 5.38999 R9 2.06045 0.00051 0.00000 0.00173 0.00173 2.06219 R10 4.10493 0.00027 0.00000 0.04544 0.04544 4.15038 R11 2.05268 0.00029 0.00000 0.00142 0.00141 2.05409 R12 2.05266 0.00032 0.00000 0.00159 0.00154 2.05420 R13 4.94686 0.00051 0.00000 0.05007 0.05010 4.99696 R14 4.62237 0.00033 0.00000 0.02966 0.02965 4.65202 R15 2.63339 0.00051 0.00000 0.00025 0.00025 2.63364 R16 4.62251 0.00033 0.00000 0.02948 0.02947 4.65199 R17 4.94668 0.00051 0.00000 0.05026 0.05028 4.99696 R18 2.05266 0.00032 0.00000 0.00159 0.00154 2.05420 R19 2.05268 0.00029 0.00000 0.00142 0.00141 2.05409 R20 2.63337 0.00051 0.00000 0.00027 0.00027 2.63364 R21 2.06045 0.00051 0.00000 0.00174 0.00174 2.06218 R22 2.05268 0.00029 0.00000 0.00142 0.00141 2.05409 R23 2.05265 0.00032 0.00000 0.00159 0.00155 2.05420 R24 4.94681 0.00051 0.00000 0.05011 0.05014 4.99695 R25 4.62236 0.00033 0.00000 0.02968 0.02967 4.65203 A1 1.81100 0.00003 0.00000 -0.00264 -0.00264 1.80836 A2 2.01415 0.00004 0.00000 -0.00365 -0.00364 2.01052 A3 2.02963 0.00005 0.00000 -0.00424 -0.00424 2.02539 A4 2.08867 0.00002 0.00000 0.00043 0.00044 2.08912 A5 2.07390 0.00001 0.00000 0.00112 0.00110 2.07500 A6 0.73462 0.00003 0.00000 -0.00607 -0.00604 0.72858 A7 1.94545 0.00002 0.00000 0.00298 0.00298 1.94843 A8 1.12868 -0.00006 0.00000 -0.00366 -0.00366 1.12502 A9 1.35584 0.00002 0.00000 0.00922 0.00919 1.36503 A10 1.76067 -0.00004 0.00000 -0.00763 -0.00764 1.75303 A11 1.99559 -0.00005 0.00000 0.00070 0.00069 1.99628 A12 2.12828 0.00004 0.00000 0.00412 0.00413 2.13240 A13 1.33059 -0.00003 0.00000 0.00264 0.00264 1.33323 A14 2.04505 -0.00003 0.00000 -0.00057 -0.00059 2.04447 A15 1.33061 -0.00003 0.00000 0.00261 0.00261 1.33322 A16 2.04504 -0.00003 0.00000 -0.00056 -0.00058 2.04446 A17 1.73821 0.00000 0.00000 0.00332 0.00333 1.74154 A18 1.81098 0.00003 0.00000 -0.00261 -0.00260 1.80838 A19 2.07386 0.00001 0.00000 0.00117 0.00116 2.07502 A20 2.08870 0.00002 0.00000 0.00039 0.00039 2.08909 A21 2.02932 0.00005 0.00000 -0.00388 -0.00388 2.02544 A22 2.01447 0.00004 0.00000 -0.00399 -0.00398 2.01049 A23 1.99559 -0.00005 0.00000 0.00069 0.00068 1.99627 A24 1.76103 -0.00004 0.00000 -0.00806 -0.00806 1.75297 A25 1.12875 -0.00006 0.00000 -0.00375 -0.00375 1.12500 A26 1.35582 0.00002 0.00000 0.00926 0.00923 1.36505 A27 1.94507 0.00002 0.00000 0.00341 0.00341 1.94849 A28 0.73460 0.00003 0.00000 -0.00605 -0.00602 0.72858 A29 1.81098 0.00003 0.00000 -0.00263 -0.00263 1.80836 A30 2.01420 0.00004 0.00000 -0.00369 -0.00368 2.01052 A31 2.02956 0.00005 0.00000 -0.00418 -0.00417 2.02539 A32 2.08870 0.00002 0.00000 0.00041 0.00041 2.08911 A33 2.07385 0.00001 0.00000 0.00116 0.00115 2.07500 A34 0.73462 0.00003 0.00000 -0.00606 -0.00604 0.72858 A35 1.94542 0.00002 0.00000 0.00302 0.00302 1.94843 A36 1.12869 -0.00006 0.00000 -0.00367 -0.00367 1.12502 A37 1.35590 0.00002 0.00000 0.00918 0.00915 1.36504 A38 1.76075 -0.00004 0.00000 -0.00771 -0.00772 1.75303 A39 1.99558 -0.00005 0.00000 0.00071 0.00070 1.99628 A40 1.33061 -0.00003 0.00000 0.00263 0.00263 1.33323 A41 1.33064 -0.00003 0.00000 0.00259 0.00259 1.33322 A42 1.73812 0.00000 0.00000 0.00340 0.00341 1.74154 A43 2.12821 0.00004 0.00000 0.00419 0.00419 2.13240 A44 2.04509 -0.00003 0.00000 -0.00060 -0.00062 2.04447 A45 2.04507 -0.00003 0.00000 -0.00059 -0.00061 2.04446 A46 1.81095 0.00003 0.00000 -0.00259 -0.00258 1.80837 A47 2.07385 0.00001 0.00000 0.00119 0.00117 2.07502 A48 2.08874 0.00002 0.00000 0.00035 0.00036 2.08909 A49 2.02924 0.00005 0.00000 -0.00381 -0.00380 2.02543 A50 2.01452 0.00004 0.00000 -0.00404 -0.00403 2.01049 A51 1.99560 -0.00005 0.00000 0.00068 0.00067 1.99628 A52 1.76112 -0.00004 0.00000 -0.00815 -0.00815 1.75297 A53 1.12878 -0.00006 0.00000 -0.00377 -0.00377 1.12501 A54 1.35574 0.00002 0.00000 0.00933 0.00930 1.36504 A55 1.94494 0.00003 0.00000 0.00354 0.00354 1.94848 A56 0.73461 0.00003 0.00000 -0.00606 -0.00603 0.72858 D1 1.11351 -0.00008 0.00000 0.00344 0.00344 1.11695 D2 -0.00023 0.00000 0.00000 0.00025 0.00025 0.00002 D3 -1.63819 0.00001 0.00000 -0.00499 -0.00500 -1.64318 D4 0.67396 -0.00012 0.00000 0.00670 0.00669 0.68066 D5 -0.43978 -0.00004 0.00000 0.00351 0.00350 -0.43628 D6 -2.07773 -0.00003 0.00000 -0.00173 -0.00175 -2.07948 D7 1.49469 -0.00007 0.00000 -0.00181 -0.00176 1.49293 D8 0.38095 0.00002 0.00000 -0.00500 -0.00495 0.37600 D9 -1.25700 0.00002 0.00000 -0.01024 -0.01020 -1.26720 D10 3.07312 0.00000 0.00000 0.00754 0.00755 3.08067 D11 1.95938 0.00008 0.00000 0.00435 0.00436 1.96374 D12 0.32143 0.00009 0.00000 -0.00089 -0.00089 0.32054 D13 -0.61378 -0.00007 0.00000 0.01226 0.01226 -0.60152 D14 -1.72752 0.00002 0.00000 0.00907 0.00907 -1.71845 D15 2.91771 0.00002 0.00000 0.00384 0.00382 2.92153 D16 0.00047 0.00000 0.00000 -0.00050 -0.00050 -0.00004 D17 -1.11389 0.00008 0.00000 -0.00302 -0.00302 -1.11692 D18 0.61349 0.00007 0.00000 -0.01194 -0.01194 0.60155 D19 -3.07343 0.00000 0.00000 -0.00722 -0.00723 -3.08066 D20 -1.49519 0.00007 0.00000 0.00236 0.00231 -1.49288 D21 -0.67447 0.00012 0.00000 -0.00614 -0.00613 -0.68060 D22 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00002 D23 1.72721 -0.00001 0.00000 -0.00873 -0.00873 1.71849 D24 -1.95970 -0.00008 0.00000 -0.00401 -0.00402 -1.96372 D25 -0.38146 -0.00002 0.00000 0.00557 0.00552 -0.37594 D26 0.43926 0.00004 0.00000 -0.00294 -0.00292 0.43633 D27 1.63780 -0.00001 0.00000 0.00541 0.00541 1.64322 D28 -2.91800 -0.00002 0.00000 -0.00352 -0.00350 -2.92150 D29 -0.32173 -0.00009 0.00000 0.00121 0.00121 -0.32052 D30 1.25651 -0.00002 0.00000 0.01079 0.01075 1.26726 D31 2.07723 0.00003 0.00000 0.00228 0.00230 2.07953 D32 2.24078 0.00007 0.00000 0.00178 0.00179 2.24257 D33 0.00036 0.00000 0.00000 -0.00038 -0.00039 -0.00003 D34 -2.02102 0.00004 0.00000 0.00069 0.00070 -2.02032 D35 0.00026 0.00000 0.00000 -0.00029 -0.00029 -0.00003 D36 -2.24017 -0.00007 0.00000 -0.00245 -0.00247 -2.24264 D37 2.02164 -0.00004 0.00000 -0.00137 -0.00138 2.02026 D38 -2.02107 0.00004 0.00000 0.00074 0.00075 -2.02032 D39 2.02169 -0.00004 0.00000 -0.00142 -0.00143 2.02026 D40 0.00032 0.00000 0.00000 -0.00034 -0.00034 -0.00003 D41 0.00034 0.00000 0.00000 -0.00038 -0.00038 -0.00005 D42 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00002 D43 1.11366 -0.00008 0.00000 0.00330 0.00331 1.11696 D44 -1.63802 0.00001 0.00000 -0.00514 -0.00515 -1.64317 D45 -0.43969 -0.00004 0.00000 0.00343 0.00342 -0.43627 D46 0.67413 -0.00012 0.00000 0.00655 0.00654 0.68067 D47 -2.07755 -0.00003 0.00000 -0.00190 -0.00191 -2.07946 D48 0.38103 0.00002 0.00000 -0.00507 -0.00503 0.37600 D49 1.49485 -0.00007 0.00000 -0.00196 -0.00191 1.49294 D50 -1.25683 0.00002 0.00000 -0.01040 -0.01036 -1.26719 D51 1.95950 0.00008 0.00000 0.00424 0.00425 1.96375 D52 3.07332 0.00000 0.00000 0.00736 0.00737 3.08069 D53 0.32164 0.00009 0.00000 -0.00109 -0.00108 0.32056 D54 -1.72745 0.00001 0.00000 0.00901 0.00901 -1.71845 D55 -0.61363 -0.00007 0.00000 0.01213 0.01213 -0.60151 D56 2.91787 0.00002 0.00000 0.00369 0.00367 2.92154 D57 -0.00023 0.00000 0.00000 0.00025 0.00025 0.00002 D58 1.72716 -0.00001 0.00000 -0.00869 -0.00868 1.71848 D59 -1.95968 -0.00008 0.00000 -0.00402 -0.00403 -1.96371 D60 -0.38156 -0.00001 0.00000 0.00567 0.00562 -0.37595 D61 0.43916 0.00004 0.00000 -0.00284 -0.00283 0.43633 D62 -1.11404 0.00008 0.00000 -0.00289 -0.00289 -1.11693 D63 0.61335 0.00007 0.00000 -0.01182 -0.01182 0.60153 D64 -3.07349 0.00000 0.00000 -0.00716 -0.00717 -3.08066 D65 -1.49537 0.00007 0.00000 0.00253 0.00248 -1.49289 D66 -0.67465 0.00012 0.00000 -0.00598 -0.00597 -0.68062 D67 1.63765 -0.00001 0.00000 0.00555 0.00556 1.64321 D68 -2.91815 -0.00002 0.00000 -0.00338 -0.00337 -2.92152 D69 -0.32180 -0.00009 0.00000 0.00128 0.00128 -0.32052 D70 1.25631 -0.00002 0.00000 0.01097 0.01093 1.26724 D71 2.07704 0.00004 0.00000 0.00246 0.00248 2.07952 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.032589 0.001800 NO RMS Displacement 0.007402 0.001200 NO Predicted change in Energy=-9.544374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098513 -1.219647 0.176635 2 6 0 1.426126 0.000423 -0.411916 3 6 0 1.097771 1.220294 0.176636 4 6 0 -1.098514 1.219627 0.176694 5 6 0 -1.426131 -0.000422 -0.411900 6 6 0 -1.097776 -1.220312 0.176611 7 1 0 -1.110262 -1.300713 1.260539 8 1 0 -1.322155 -2.147430 -0.344688 9 1 0 1.323458 -2.146657 -0.344612 10 1 0 1.111044 -1.299979 1.260567 11 1 0 1.611545 0.000483 -1.487310 12 1 0 1.110274 1.300660 1.260565 13 1 0 1.322149 2.147429 -0.344634 14 1 0 -1.611554 -0.000445 -1.487292 15 1 0 -1.323478 2.146655 -0.344513 16 1 0 -1.111031 1.299917 1.260629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393662 0.000000 3 C 2.439942 1.393663 0.000000 4 C 3.282832 2.864739 2.196286 0.000000 5 C 2.864736 2.852257 2.864718 1.393663 0.000000 6 C 2.196289 2.864724 3.282833 2.439940 1.393662 7 H 2.461729 3.305046 3.522178 2.743533 2.141863 8 H 2.644276 3.488674 4.179640 3.414518 2.150575 9 H 1.087035 2.150587 3.414527 4.179662 3.488709 10 H 1.086977 2.141850 2.743512 3.522122 3.305034 11 H 2.126178 1.091261 2.126175 3.405825 3.222419 12 H 2.743536 2.141862 1.086976 2.461725 3.305042 13 H 3.414518 2.150575 1.087036 2.644279 3.488672 14 H 3.405814 3.222411 3.405776 2.126178 1.091261 15 H 4.179668 3.488722 2.644275 1.087035 2.150586 16 H 3.522121 3.305035 2.461745 1.086977 2.141851 6 7 8 9 10 6 C 0.000000 7 H 1.086977 0.000000 8 H 1.087036 1.827178 0.000000 9 H 2.644270 3.035642 2.645613 0.000000 10 H 2.461746 2.221306 3.035700 1.827179 0.000000 11 H 3.405789 4.080688 3.811262 2.449278 3.080995 12 H 3.522178 3.420222 4.514740 3.808679 2.600638 13 H 4.179643 4.514741 5.043626 4.294086 3.808655 14 H 2.126175 3.081001 2.449254 3.811330 4.080693 15 H 3.414525 3.808674 4.294086 5.043689 4.514694 16 H 2.743507 2.600630 3.808651 4.514688 3.420099 11 12 13 14 15 11 H 0.000000 12 H 3.080998 0.000000 13 H 2.449252 1.827177 0.000000 14 H 3.223099 4.080679 3.811252 0.000000 15 H 3.811352 3.035644 2.645628 2.449279 0.000000 16 H 4.080701 2.221305 3.035706 3.080996 1.827178 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 1.098169 -1.219952 0.176943 2 6 0 1.426128 0.000025 -0.411608 3 6 0 1.098119 1.219989 0.176945 4 6 0 -1.098166 1.219945 0.177002 5 6 0 -1.426130 -0.000011 -0.411591 6 6 0 -1.098121 -1.219994 0.176920 7 1 0 -1.110630 -1.300391 1.260847 8 1 0 -1.322763 -2.147049 -0.344379 9 1 0 1.322850 -2.147026 -0.344304 10 1 0 1.110677 -1.300287 1.260875 11 1 0 1.611547 0.000032 -1.487001 12 1 0 1.110644 1.300351 1.260874 13 1 0 1.322760 2.147060 -0.344326 14 1 0 -1.611553 0.000019 -1.486984 15 1 0 -1.322867 2.147037 -0.344204 16 1 0 -1.110660 1.300239 1.260938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430313 3.5876800 2.2888801 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 225.3770868692 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) = -234.543084821 A.U. after 11 cycles Convg = 0.4620D-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 0.000251362 0.000094387 -0.000022355 2 6 0.000186276 -0.000000729 0.000055551 3 6 0.000251660 -0.000091438 -0.000023236 4 6 -0.000251002 -0.000093943 -0.000022808 5 6 -0.000186503 0.000000320 0.000056676 6 6 -0.000251542 0.000091378 -0.000023848 7 1 -0.000053368 0.000004748 -0.000061413 8 1 -0.000100468 0.000020768 0.000014121 9 1 0.000100851 0.000021173 0.000013140 10 1 0.000052584 0.000003482 -0.000061278 11 1 -0.000020532 -0.000000245 0.000085367 12 1 0.000053155 -0.000004628 -0.000061086 13 1 0.000100361 -0.000020684 0.000014010 14 1 0.000020153 0.000000217 0.000085398 15 1 -0.000100099 -0.000021152 0.000013037 16 1 -0.000052889 -0.000003654 -0.000061278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251660 RMS 0.000096795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128810 RMS 0.000038273 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 --- -0.01561 0.00119 0.00379 0.00491 0.00631 Eigenvalues --- 0.01010 0.01162 0.01257 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01657 0.02296 Eigenvalues --- 0.02329 0.03282 0.04503 0.05585 0.06090 Eigenvalues --- 0.07566 0.07614 0.08221 0.08694 0.08839 Eigenvalues --- 0.09416 0.09541 0.09749 0.28348 0.28819 Eigenvalues --- 0.28951 0.29020 0.29432 0.30019 0.32362 Eigenvalues --- 0.33107 0.37146 0.37848 0.38523 0.38965 Eigenvalues --- 0.40726 0.53693 Eigenvectors required to have negative eigenvalues: R10 R2 R24 R13 R4 1 -0.33917 0.33916 0.22900 -0.22899 0.22893 R17 D14 D54 D23 D58 1 -0.22891 0.13355 -0.13351 0.13346 -0.13343 RFO step: Lambda0=8.789817832D-13 Lambda=-1.55127713D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247623 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R2 4.15039 0.00012 0.00000 0.01863 0.01863 4.16902 R3 4.65199 0.00006 0.00000 0.01199 0.01199 4.66398 R4 4.99696 0.00009 0.00000 0.01762 0.01763 5.01458 R5 2.05420 -0.00004 0.00000 -0.00010 -0.00010 2.05410 R6 2.05409 -0.00007 0.00000 -0.00022 -0.00023 2.05386 R7 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R8 5.38999 0.00013 0.00000 0.00842 0.00842 5.39841 R9 2.06219 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R10 4.15038 0.00012 0.00000 0.01864 0.01864 4.16901 R11 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R12 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05409 R13 4.99696 0.00009 0.00000 0.01769 0.01769 5.01465 R14 4.65202 0.00006 0.00000 0.01188 0.01188 4.66391 R15 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R16 4.65199 0.00006 0.00000 0.01199 0.01199 4.66398 R17 4.99696 0.00009 0.00000 0.01762 0.01762 5.01458 R18 2.05420 -0.00004 0.00000 -0.00010 -0.00010 2.05410 R19 2.05409 -0.00007 0.00000 -0.00022 -0.00023 2.05386 R20 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R21 2.06218 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R22 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R23 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05409 R24 4.99695 0.00009 0.00000 0.01770 0.01770 5.01465 R25 4.65203 0.00006 0.00000 0.01188 0.01188 4.66391 A1 1.80836 0.00001 0.00000 -0.00191 -0.00191 1.80645 A2 2.01052 0.00000 0.00000 -0.00234 -0.00234 2.00818 A3 2.02539 0.00000 0.00000 -0.00249 -0.00249 2.02290 A4 2.08912 -0.00001 0.00000 0.00046 0.00046 2.08957 A5 2.07500 0.00000 0.00000 0.00087 0.00086 2.07586 A6 0.72858 -0.00003 0.00000 -0.00231 -0.00231 0.72627 A7 1.94843 0.00000 0.00000 0.00017 0.00017 1.94859 A8 1.12502 0.00001 0.00000 -0.00128 -0.00128 1.12374 A9 1.36503 0.00002 0.00000 0.00202 0.00202 1.36705 A10 1.75303 -0.00001 0.00000 -0.00300 -0.00300 1.75002 A11 1.99628 0.00001 0.00000 0.00080 0.00079 1.99707 A12 2.13240 -0.00002 0.00000 0.00157 0.00157 2.13398 A13 1.33323 -0.00001 0.00000 0.00191 0.00191 1.33514 A14 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A15 1.33322 -0.00001 0.00000 0.00194 0.00194 1.33516 A16 2.04446 0.00001 0.00000 0.00010 0.00009 2.04455 A17 1.74154 0.00001 0.00000 0.00096 0.00096 1.74250 A18 1.80838 0.00001 0.00000 -0.00194 -0.00194 1.80643 A19 2.07502 0.00000 0.00000 0.00083 0.00082 2.07584 A20 2.08909 -0.00001 0.00000 0.00050 0.00050 2.08960 A21 2.02544 0.00000 0.00000 -0.00266 -0.00265 2.02279 A22 2.01049 0.00000 0.00000 -0.00222 -0.00222 2.00827 A23 1.99627 0.00001 0.00000 0.00080 0.00080 1.99707 A24 1.75297 -0.00001 0.00000 -0.00281 -0.00281 1.75015 A25 1.12500 0.00001 0.00000 -0.00123 -0.00123 1.12377 A26 1.36505 0.00002 0.00000 0.00198 0.00198 1.36702 A27 1.94849 0.00000 0.00000 -0.00003 -0.00003 1.94845 A28 0.72858 -0.00003 0.00000 -0.00231 -0.00231 0.72627 A29 1.80836 0.00001 0.00000 -0.00191 -0.00190 1.80645 A30 2.01052 0.00000 0.00000 -0.00234 -0.00234 2.00818 A31 2.02539 0.00000 0.00000 -0.00249 -0.00249 2.02290 A32 2.08911 -0.00001 0.00000 0.00046 0.00046 2.08957 A33 2.07500 0.00000 0.00000 0.00087 0.00086 2.07586 A34 0.72858 -0.00003 0.00000 -0.00231 -0.00231 0.72627 A35 1.94843 0.00000 0.00000 0.00016 0.00016 1.94859 A36 1.12502 0.00001 0.00000 -0.00128 -0.00128 1.12374 A37 1.36504 0.00002 0.00000 0.00201 0.00201 1.36705 A38 1.75303 -0.00001 0.00000 -0.00301 -0.00301 1.75002 A39 1.99628 0.00001 0.00000 0.00080 0.00079 1.99707 A40 1.33323 -0.00001 0.00000 0.00191 0.00191 1.33514 A41 1.33322 -0.00001 0.00000 0.00194 0.00193 1.33516 A42 1.74154 0.00001 0.00000 0.00097 0.00097 1.74250 A43 2.13240 -0.00002 0.00000 0.00158 0.00158 2.13398 A44 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A45 2.04446 0.00001 0.00000 0.00010 0.00009 2.04455 A46 1.80837 0.00001 0.00000 -0.00194 -0.00194 1.80643 A47 2.07502 -0.00001 0.00000 0.00082 0.00082 2.07584 A48 2.08909 -0.00001 0.00000 0.00050 0.00050 2.08960 A49 2.02543 0.00000 0.00000 -0.00265 -0.00265 2.02279 A50 2.01049 0.00000 0.00000 -0.00222 -0.00222 2.00827 A51 1.99628 0.00001 0.00000 0.00080 0.00080 1.99707 A52 1.75297 -0.00001 0.00000 -0.00281 -0.00281 1.75016 A53 1.12501 0.00001 0.00000 -0.00123 -0.00123 1.12377 A54 1.36504 0.00002 0.00000 0.00199 0.00199 1.36702 A55 1.94848 0.00000 0.00000 -0.00003 -0.00003 1.94845 A56 0.72858 -0.00003 0.00000 -0.00232 -0.00231 0.72627 D1 1.11695 -0.00002 0.00000 0.00313 0.00313 1.12008 D2 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D3 -1.64318 0.00000 0.00000 -0.00211 -0.00211 -1.64529 D4 0.68066 0.00000 0.00000 0.00479 0.00479 0.68544 D5 -0.43628 0.00002 0.00000 0.00158 0.00158 -0.43470 D6 -2.07948 0.00002 0.00000 -0.00044 -0.00045 -2.07992 D7 1.49293 -0.00003 0.00000 0.00118 0.00119 1.49412 D8 0.37600 -0.00001 0.00000 -0.00202 -0.00201 0.37398 D9 -1.26720 -0.00002 0.00000 -0.00405 -0.00404 -1.27124 D10 3.08067 -0.00001 0.00000 0.00251 0.00251 3.08318 D11 1.96374 0.00001 0.00000 -0.00070 -0.00070 1.96304 D12 0.32054 0.00001 0.00000 -0.00272 -0.00272 0.31782 D13 -0.60152 -0.00001 0.00000 0.00705 0.00705 -0.59447 D14 -1.71845 0.00001 0.00000 0.00384 0.00384 -1.71461 D15 2.92153 0.00001 0.00000 0.00181 0.00181 2.92335 D16 -0.00004 0.00000 0.00000 0.00017 0.00017 0.00013 D17 -1.11692 0.00002 0.00000 -0.00328 -0.00328 -1.12019 D18 0.60155 0.00001 0.00000 -0.00716 -0.00716 0.59438 D19 -3.08066 0.00001 0.00000 -0.00259 -0.00260 -3.08325 D20 -1.49288 0.00003 0.00000 -0.00139 -0.00140 -1.49428 D21 -0.68060 0.00000 0.00000 -0.00500 -0.00500 -0.68560 D22 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D23 1.71849 -0.00001 0.00000 -0.00397 -0.00397 1.71452 D24 -1.96372 -0.00001 0.00000 0.00060 0.00060 -1.96312 D25 -0.37594 0.00001 0.00000 0.00180 0.00179 -0.37415 D26 0.43633 -0.00002 0.00000 -0.00181 -0.00181 0.43453 D27 1.64322 0.00000 0.00000 0.00195 0.00195 1.64517 D28 -2.92150 -0.00001 0.00000 -0.00193 -0.00193 -2.92343 D29 -0.32052 -0.00001 0.00000 0.00264 0.00264 -0.31789 D30 1.26726 0.00002 0.00000 0.00384 0.00383 1.27108 D31 2.07953 -0.00002 0.00000 0.00023 0.00023 2.07976 D32 2.24257 -0.00001 0.00000 0.00000 0.00001 2.24258 D33 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D34 -2.02032 0.00000 0.00000 0.00006 0.00006 -2.02025 D35 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D36 -2.24264 0.00001 0.00000 0.00026 0.00025 -2.24238 D37 2.02026 0.00000 0.00000 0.00019 0.00019 2.02045 D38 -2.02032 0.00000 0.00000 0.00006 0.00007 -2.02025 D39 2.02026 0.00000 0.00000 0.00019 0.00019 2.02045 D40 -0.00003 0.00000 0.00000 0.00012 0.00012 0.00010 D41 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00013 D42 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D43 1.11696 -0.00002 0.00000 0.00311 0.00311 1.12008 D44 -1.64317 0.00000 0.00000 -0.00212 -0.00212 -1.64529 D45 -0.43627 0.00002 0.00000 0.00158 0.00157 -0.43470 D46 0.68067 0.00000 0.00000 0.00477 0.00477 0.68544 D47 -2.07946 0.00002 0.00000 -0.00046 -0.00046 -2.07992 D48 0.37600 -0.00001 0.00000 -0.00203 -0.00202 0.37398 D49 1.49294 -0.00003 0.00000 0.00117 0.00118 1.49412 D50 -1.26719 -0.00002 0.00000 -0.00406 -0.00405 -1.27124 D51 1.96375 0.00001 0.00000 -0.00071 -0.00071 1.96304 D52 3.08069 -0.00001 0.00000 0.00249 0.00249 3.08318 D53 0.32056 0.00001 0.00000 -0.00274 -0.00274 0.31782 D54 -1.71845 0.00001 0.00000 0.00384 0.00384 -1.71461 D55 -0.60151 -0.00001 0.00000 0.00703 0.00703 -0.59447 D56 2.92154 0.00001 0.00000 0.00180 0.00180 2.92335 D57 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D58 1.71848 -0.00001 0.00000 -0.00397 -0.00397 1.71452 D59 -1.96371 -0.00001 0.00000 0.00059 0.00059 -1.96312 D60 -0.37595 0.00001 0.00000 0.00180 0.00180 -0.37415 D61 0.43633 -0.00002 0.00000 -0.00180 -0.00180 0.43453 D62 -1.11693 0.00002 0.00000 -0.00326 -0.00327 -1.12019 D63 0.60153 0.00001 0.00000 -0.00715 -0.00715 0.59438 D64 -3.08066 0.00001 0.00000 -0.00259 -0.00260 -3.08325 D65 -1.49289 0.00003 0.00000 -0.00138 -0.00139 -1.49428 D66 -0.68062 0.00000 0.00000 -0.00499 -0.00498 -0.68560 D67 1.64321 0.00000 0.00000 0.00197 0.00197 1.64517 D68 -2.92152 -0.00001 0.00000 -0.00192 -0.00192 -2.92343 D69 -0.32052 -0.00001 0.00000 0.00264 0.00264 -0.31789 D70 1.26724 0.00002 0.00000 0.00385 0.00384 1.27108 D71 2.07952 -0.00002 0.00000 0.00024 0.00025 2.07976 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010133 0.001800 NO RMS Displacement 0.002477 0.001200 NO Predicted change in Energy=-7.782504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103447 -1.219829 0.176574 2 6 0 1.428353 0.000450 -0.412070 3 6 0 1.102700 1.220448 0.176739 4 6 0 -1.103447 1.219810 0.176632 5 6 0 -1.428362 -0.000449 -0.412052 6 6 0 -1.102701 -1.220468 0.176711 7 1 0 -1.112363 -1.300534 1.260573 8 1 0 -1.327518 -2.147485 -0.344465 9 1 0 1.328775 -2.146640 -0.344747 10 1 0 1.113246 -1.300043 1.260423 11 1 0 1.614785 0.000580 -1.487176 12 1 0 1.112375 1.300477 1.260603 13 1 0 1.327511 2.147483 -0.344407 14 1 0 -1.614807 -0.000541 -1.487156 15 1 0 -1.328782 2.146640 -0.344654 16 1 0 -1.113233 1.299985 1.260484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.440278 1.393249 0.000000 4 C 3.289715 2.871136 2.206147 0.000000 5 C 2.871136 2.856715 2.871156 1.393251 0.000000 6 C 2.206148 2.871156 3.289660 2.440278 1.393249 7 H 2.468072 3.308403 3.526549 2.743564 2.141903 8 H 2.653604 3.494713 4.185759 3.414736 2.150465 9 H 1.086981 2.150452 3.414724 4.185753 3.494634 10 H 1.086857 2.141918 2.743604 3.526754 3.308457 11 H 2.125778 1.091151 2.125776 3.412267 3.227481 12 H 2.743563 2.141903 1.086858 2.468071 3.308402 13 H 3.414735 2.150464 1.086980 2.653604 3.494713 14 H 3.412267 3.227481 3.412361 2.125779 1.091151 15 H 4.185753 3.494634 2.653636 1.086981 2.150453 16 H 3.526754 3.308457 2.468033 1.086857 2.141917 6 7 8 9 10 6 C 0.000000 7 H 1.086858 0.000000 8 H 1.086980 1.827501 0.000000 9 H 2.653636 3.041726 2.656293 0.000000 10 H 2.468033 2.225609 3.041570 1.827498 0.000000 11 H 3.412361 4.084159 3.817999 2.448980 3.080985 12 H 3.526549 3.422677 4.518601 3.808752 2.600520 13 H 4.185760 4.518601 5.049348 4.294123 3.808782 14 H 2.125776 3.080980 2.449009 3.817789 4.084136 15 H 3.414725 3.808752 4.294124 5.049243 4.518783 16 H 2.743604 2.600519 3.808783 4.518782 3.423062 11 12 13 14 15 11 H 0.000000 12 H 3.080980 0.000000 13 H 2.449007 1.827501 0.000000 14 H 3.229592 4.084159 3.817999 0.000000 15 H 3.817789 3.041726 2.656293 2.448981 0.000000 16 H 4.084136 2.225608 3.041571 3.080985 1.827499 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 1.103121 -1.220119 0.176907 2 6 0 1.428355 0.000073 -0.411737 3 6 0 1.103029 1.220159 0.177072 4 6 0 -1.103118 1.220113 0.176965 5 6 0 -1.428360 -0.000059 -0.411719 6 6 0 -1.103027 -1.220166 0.177044 7 1 0 -1.112710 -1.300228 1.260906 8 1 0 -1.328092 -2.147122 -0.344131 9 1 0 1.328200 -2.146990 -0.344414 10 1 0 1.112898 -1.300335 1.260756 11 1 0 1.614786 0.000154 -1.486843 12 1 0 1.112726 1.300185 1.260936 13 1 0 1.328089 2.147133 -0.344074 14 1 0 -1.614806 -0.000101 -1.486823 15 1 0 -1.328204 2.147003 -0.344321 16 1 0 -1.112882 1.300291 1.260817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421985 3.5681041 2.2807148 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 225.1568117244 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) = -234.543093037 A.U. after 8 cycles Convg = 0.3583D-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 0.000010874 0.000008389 0.000010001 2 6 0.000015700 -0.000000083 -0.000018035 3 6 0.000010568 -0.000009187 0.000009545 4 6 -0.000010970 -0.000008625 0.000009790 5 6 -0.000015595 -0.000000015 -0.000017832 6 6 -0.000010662 0.000009679 0.000009383 7 1 -0.000006206 0.000000591 -0.000008509 8 1 -0.000008876 0.000002267 -0.000000957 9 1 0.000008739 0.000001711 -0.000000101 10 1 0.000006475 0.000001820 -0.000008523 11 1 -0.000002292 -0.000000002 0.000016597 12 1 0.000006238 -0.000000646 -0.000008512 13 1 0.000008822 -0.000002202 -0.000000939 14 1 0.000002319 -0.000000027 0.000016616 15 1 -0.000008687 -0.000001904 -0.000000008 16 1 -0.000006445 -0.000001766 -0.000008516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018035 RMS 0.000008710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016769 RMS 0.000003657 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 --- -0.01561 0.00119 0.00364 0.00491 0.00630 Eigenvalues --- 0.01010 0.01162 0.01254 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01655 0.02302 Eigenvalues --- 0.02329 0.03282 0.04503 0.05585 0.06089 Eigenvalues --- 0.07566 0.07614 0.08220 0.08693 0.08839 Eigenvalues --- 0.09416 0.09542 0.09747 0.28347 0.28818 Eigenvalues --- 0.28949 0.29012 0.29418 0.30018 0.32361 Eigenvalues --- 0.33106 0.37146 0.37836 0.38523 0.38964 Eigenvalues --- 0.40725 0.53663 Eigenvectors required to have negative eigenvalues: R10 R2 R24 R13 R4 1 -0.33909 0.33909 0.22914 -0.22912 0.22907 R17 D14 D54 D23 D58 1 -0.22905 0.13365 -0.13360 0.13355 -0.13352 RFO step: Lambda0=1.252210141D-14 Lambda=-7.24252481D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020014 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 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 4.16902 0.00001 0.00000 0.00119 0.00119 4.17021 R3 4.66398 0.00000 0.00000 0.00079 0.00079 4.66477 R4 5.01458 0.00001 0.00000 0.00124 0.00124 5.01582 R5 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63282 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 4.16901 0.00001 0.00000 0.00119 0.00119 4.17021 R11 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 5.01465 0.00001 0.00000 0.00114 0.00114 5.01578 R14 4.66391 0.00000 0.00000 0.00091 0.00091 4.66481 R15 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R16 4.66398 0.00000 0.00000 0.00079 0.00079 4.66477 R17 5.01458 0.00001 0.00000 0.00124 0.00124 5.01582 R18 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R19 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R20 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63282 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R22 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R23 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R24 5.01465 0.00001 0.00000 0.00114 0.00114 5.01578 R25 4.66391 0.00000 0.00000 0.00091 0.00091 4.66481 A1 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A2 2.00818 0.00000 0.00000 -0.00007 -0.00007 2.00811 A3 2.02290 0.00000 0.00000 -0.00027 -0.00027 2.02263 A4 2.08957 0.00000 0.00000 0.00003 0.00003 2.08960 A5 2.07586 0.00000 0.00000 0.00002 0.00002 2.07588 A6 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A7 1.94859 0.00000 0.00000 -0.00008 -0.00008 1.94851 A8 1.12374 0.00000 0.00000 0.00001 0.00001 1.12375 A9 1.36705 0.00000 0.00000 0.00014 0.00014 1.36720 A10 1.75002 0.00000 0.00000 -0.00002 -0.00002 1.75000 A11 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A12 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13402 A13 1.33514 0.00000 0.00000 0.00014 0.00014 1.33528 A14 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33516 0.00000 0.00000 0.00011 0.00011 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 1.80643 0.00000 0.00000 -0.00011 -0.00011 1.80633 A19 2.07584 0.00000 0.00000 0.00005 0.00005 2.07590 A20 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08958 A21 2.02279 0.00000 0.00000 -0.00008 -0.00008 2.02271 A22 2.00827 0.00000 0.00000 -0.00023 -0.00023 2.00804 A23 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A24 1.75015 0.00000 0.00000 -0.00025 -0.00025 1.74991 A25 1.12377 0.00000 0.00000 -0.00005 -0.00005 1.12373 A26 1.36702 0.00000 0.00000 0.00019 0.00019 1.36721 A27 1.94845 0.00000 0.00000 0.00016 0.00016 1.94861 A28 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A29 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A30 2.00818 0.00000 0.00000 -0.00007 -0.00007 2.00811 A31 2.02290 0.00000 0.00000 -0.00027 -0.00027 2.02263 A32 2.08957 0.00000 0.00000 0.00003 0.00003 2.08960 A33 2.07586 0.00000 0.00000 0.00002 0.00002 2.07588 A34 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A35 1.94859 0.00000 0.00000 -0.00008 -0.00008 1.94851 A36 1.12374 0.00000 0.00000 0.00001 0.00001 1.12375 A37 1.36705 0.00000 0.00000 0.00014 0.00014 1.36720 A38 1.75002 0.00000 0.00000 -0.00003 -0.00003 1.75000 A39 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A40 1.33514 0.00000 0.00000 0.00014 0.00014 1.33528 A41 1.33516 0.00000 0.00000 0.00011 0.00011 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 1.80643 0.00000 0.00000 -0.00011 -0.00011 1.80633 A47 2.07584 0.00000 0.00000 0.00005 0.00005 2.07590 A48 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08958 A49 2.02279 0.00000 0.00000 -0.00008 -0.00008 2.02271 A50 2.00827 0.00000 0.00000 -0.00023 -0.00023 2.00804 A51 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A52 1.75016 0.00000 0.00000 -0.00025 -0.00025 1.74991 A53 1.12377 0.00000 0.00000 -0.00005 -0.00005 1.12373 A54 1.36702 0.00000 0.00000 0.00019 0.00019 1.36721 A55 1.94845 0.00000 0.00000 0.00016 0.00016 1.94861 A56 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 D1 1.12008 0.00000 0.00000 0.00034 0.00034 1.12041 D2 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D3 -1.64529 0.00000 0.00000 -0.00002 -0.00002 -1.64531 D4 0.68544 0.00000 0.00000 0.00049 0.00049 0.68593 D5 -0.43470 0.00000 0.00000 0.00026 0.00026 -0.43444 D6 -2.07992 0.00000 0.00000 0.00013 0.00013 -2.07979 D7 1.49412 0.00000 0.00000 0.00025 0.00025 1.49437 D8 0.37398 0.00000 0.00000 0.00001 0.00001 0.37400 D9 -1.27124 0.00000 0.00000 -0.00011 -0.00011 -1.27136 D10 3.08318 0.00000 0.00000 0.00029 0.00029 3.08347 D11 1.96304 0.00000 0.00000 0.00005 0.00005 1.96310 D12 0.31782 0.00000 0.00000 -0.00007 -0.00007 0.31774 D13 -0.59447 0.00000 0.00000 0.00051 0.00051 -0.59396 D14 -1.71461 0.00000 0.00000 0.00028 0.00028 -1.71433 D15 2.92335 0.00000 0.00000 0.00015 0.00015 2.92350 D16 0.00013 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D17 -1.12019 0.00000 0.00000 -0.00014 -0.00014 -1.12033 D18 0.59438 0.00000 0.00000 -0.00036 -0.00036 0.59402 D19 -3.08325 0.00000 0.00000 -0.00016 -0.00016 -3.08342 D20 -1.49428 0.00000 0.00000 0.00002 0.00002 -1.49426 D21 -0.68560 0.00000 0.00000 -0.00022 -0.00022 -0.68583 D22 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D23 1.71452 0.00000 0.00000 -0.00012 -0.00012 1.71440 D24 -1.96312 0.00000 0.00000 0.00008 0.00008 -1.96304 D25 -0.37415 0.00000 0.00000 0.00027 0.00027 -0.37389 D26 0.43453 0.00000 0.00000 0.00002 0.00002 0.43455 D27 1.64517 0.00000 0.00000 0.00022 0.00022 1.64539 D28 -2.92343 0.00000 0.00000 0.00000 0.00000 -2.92344 D29 -0.31789 0.00000 0.00000 0.00019 0.00019 -0.31769 D30 1.27108 0.00000 0.00000 0.00038 0.00038 1.27146 D31 2.07976 0.00000 0.00000 0.00014 0.00014 2.07990 D32 2.24258 0.00000 0.00000 -0.00024 -0.00024 2.24234 D33 0.00010 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D34 -2.02025 0.00000 0.00000 -0.00020 -0.00020 -2.02045 D35 0.00010 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D36 -2.24238 0.00000 0.00000 -0.00009 -0.00009 -2.24247 D37 2.02045 0.00000 0.00000 -0.00013 -0.00013 2.02032 D38 -2.02025 0.00000 0.00000 -0.00020 -0.00020 -2.02045 D39 2.02045 0.00000 0.00000 -0.00013 -0.00013 2.02032 D40 0.00010 0.00000 0.00000 -0.00016 -0.00016 -0.00006 D41 0.00013 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D42 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D43 1.12008 0.00000 0.00000 0.00034 0.00034 1.12041 D44 -1.64529 0.00000 0.00000 -0.00002 -0.00002 -1.64531 D45 -0.43470 0.00000 0.00000 0.00026 0.00026 -0.43444 D46 0.68544 0.00000 0.00000 0.00049 0.00049 0.68593 D47 -2.07992 0.00000 0.00000 0.00013 0.00013 -2.07979 D48 0.37398 0.00000 0.00000 0.00001 0.00001 0.37400 D49 1.49412 0.00000 0.00000 0.00025 0.00025 1.49437 D50 -1.27124 0.00000 0.00000 -0.00011 -0.00011 -1.27136 D51 1.96304 0.00000 0.00000 0.00005 0.00005 1.96310 D52 3.08318 0.00000 0.00000 0.00028 0.00028 3.08347 D53 0.31782 0.00000 0.00000 -0.00007 -0.00007 0.31774 D54 -1.71461 0.00000 0.00000 0.00028 0.00028 -1.71433 D55 -0.59447 0.00000 0.00000 0.00051 0.00051 -0.59396 D56 2.92335 0.00000 0.00000 0.00015 0.00015 2.92350 D57 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D58 1.71452 0.00000 0.00000 -0.00012 -0.00012 1.71440 D59 -1.96312 0.00000 0.00000 0.00008 0.00008 -1.96304 D60 -0.37415 0.00000 0.00000 0.00027 0.00027 -0.37389 D61 0.43453 0.00000 0.00000 0.00002 0.00002 0.43455 D62 -1.12019 0.00000 0.00000 -0.00014 -0.00014 -1.12033 D63 0.59438 0.00000 0.00000 -0.00036 -0.00036 0.59402 D64 -3.08325 0.00000 0.00000 -0.00016 -0.00016 -3.08342 D65 -1.49428 0.00000 0.00000 0.00002 0.00002 -1.49426 D66 -0.68560 0.00000 0.00000 -0.00022 -0.00022 -0.68583 D67 1.64517 0.00000 0.00000 0.00022 0.00022 1.64539 D68 -2.92343 0.00000 0.00000 0.00000 0.00000 -2.92344 D69 -0.31789 0.00000 0.00000 0.00019 0.00019 -0.31769 D70 1.27108 0.00000 0.00000 0.00038 0.00038 1.27146 D71 2.07976 0.00000 0.00000 0.00014 0.00014 2.07990 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-3.621263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2061 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4681 -DE/DX = 0.0 ! ! R4 R(1,8) 2.6536 -DE/DX = 0.0 ! ! R5 R(1,9) 1.087 -DE/DX = 0.0 ! ! R6 R(1,10) 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(2,11) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2061 -DE/DX = 0.0 ! ! R11 R(3,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(3,13) 1.087 -DE/DX = 0.0 ! ! R13 R(3,15) 2.6536 -DE/DX = 0.0 ! ! R14 R(3,16) 2.468 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,12) 2.4681 -DE/DX = 0.0 ! ! R17 R(4,13) 2.6536 -DE/DX = 0.0 ! ! R18 R(4,15) 1.087 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,14) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R23 R(6,8) 1.087 -DE/DX = 0.0 ! ! R24 R(6,9) 2.6536 -DE/DX = 0.0 ! ! R25 R(6,10) 2.468 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.502 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.0601 -DE/DX = 0.0 ! ! A3 A(2,1,8) 115.9036 -DE/DX = 0.0 ! ! A4 A(2,1,9) 119.7237 -DE/DX = 0.0 ! ! A5 A(2,1,10) 118.9382 -DE/DX = 0.0 ! ! A6 A(7,1,8) 41.6122 -DE/DX = 0.0 ! ! A7 A(7,1,9) 111.6462 -DE/DX = 0.0 ! ! A8 A(7,1,10) 64.3856 -DE/DX = 0.0 ! ! A9 A(8,1,9) 78.3263 -DE/DX = 0.0 ! ! A10 A(8,1,10) 100.2688 -DE/DX = 0.0 ! ! A11 A(9,1,10) 114.4236 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2678 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4981 -DE/DX = 0.0 ! ! A14 A(1,2,11) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4989 -DE/DX = 0.0 ! ! A16 A(3,2,11) 117.1443 -DE/DX = 0.0 ! ! A17 A(5,2,11) 99.8381 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.501 -DE/DX = 0.0 ! ! A19 A(2,3,12) 118.937 -DE/DX = 0.0 ! ! A20 A(2,3,13) 119.725 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.8972 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.0657 -DE/DX = 0.0 ! ! A23 A(12,3,13) 114.4239 -DE/DX = 0.0 ! ! A24 A(12,3,15) 100.2765 -DE/DX = 0.0 ! ! A25 A(12,3,16) 64.3875 -DE/DX = 0.0 ! ! A26 A(13,3,15) 78.3248 -DE/DX = 0.0 ! ! A27 A(13,3,16) 111.638 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6121 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.502 -DE/DX = 0.0 ! ! A30 A(5,4,12) 115.0601 -DE/DX = 0.0 ! ! A31 A(5,4,13) 115.9036 -DE/DX = 0.0 ! ! A32 A(5,4,15) 119.7237 -DE/DX = 0.0 ! ! A33 A(5,4,16) 118.9382 -DE/DX = 0.0 ! ! A34 A(12,4,13) 41.6122 -DE/DX = 0.0 ! ! A35 A(12,4,15) 111.6462 -DE/DX = 0.0 ! ! A36 A(12,4,16) 64.3857 -DE/DX = 0.0 ! ! A37 A(13,4,15) 78.3263 -DE/DX = 0.0 ! ! A38 A(13,4,16) 100.2689 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4237 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.498 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.4989 -DE/DX = 0.0 ! ! A42 A(2,5,14) 99.8381 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2678 -DE/DX = 0.0 ! ! A44 A(4,5,14) 117.1443 -DE/DX = 0.0 ! ! A45 A(6,5,14) 117.1443 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.501 -DE/DX = 0.0 ! ! A47 A(5,6,7) 118.937 -DE/DX = 0.0 ! ! A48 A(5,6,8) 119.7251 -DE/DX = 0.0 ! ! A49 A(5,6,9) 115.8972 -DE/DX = 0.0 ! ! A50 A(5,6,10) 115.0657 -DE/DX = 0.0 ! ! A51 A(7,6,8) 114.4239 -DE/DX = 0.0 ! ! A52 A(7,6,9) 100.2765 -DE/DX = 0.0 ! ! A53 A(7,6,10) 64.3875 -DE/DX = 0.0 ! ! A54 A(8,6,9) 78.3247 -DE/DX = 0.0 ! ! A55 A(8,6,10) 111.6379 -DE/DX = 0.0 ! ! A56 A(9,6,10) 41.6121 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1756 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0036 -DE/DX = 0.0 ! ! D3 D(6,1,2,11) -94.2682 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 39.2729 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) -24.9063 -DE/DX = 0.0 ! ! D6 D(7,1,2,11) -119.1709 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 85.607 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) 21.4278 -DE/DX = 0.0 ! ! D9 D(8,1,2,11) -72.8369 -DE/DX = 0.0 ! ! D10 D(9,1,2,3) 176.6533 -DE/DX = 0.0 ! ! D11 D(9,1,2,5) 112.4741 -DE/DX = 0.0 ! ! D12 D(9,1,2,11) 18.2095 -DE/DX = 0.0 ! ! D13 D(10,1,2,3) -34.0608 -DE/DX = 0.0 ! ! D14 D(10,1,2,5) -98.24 -DE/DX = 0.0 ! ! D15 D(10,1,2,11) 167.4954 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0073 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1823 -DE/DX = 0.0 ! ! D18 D(1,2,3,12) 34.0557 -DE/DX = 0.0 ! ! D19 D(1,2,3,13) -176.6574 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -85.6161 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -39.2822 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0036 -DE/DX = 0.0 ! ! D23 D(5,2,3,12) 98.2345 -DE/DX = 0.0 ! ! D24 D(5,2,3,13) -112.4786 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) -21.4373 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) 24.8966 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) 94.2615 -DE/DX = 0.0 ! ! D28 D(11,2,3,12) -167.5004 -DE/DX = 0.0 ! ! D29 D(11,2,3,13) -18.2136 -DE/DX = 0.0 ! ! D30 D(11,2,3,15) 72.8277 -DE/DX = 0.0 ! ! D31 D(11,2,3,16) 119.1617 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4905 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0057 -DE/DX = 0.0 ! ! D34 D(1,2,5,14) -115.752 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0057 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4791 -DE/DX = 0.0 ! ! D37 D(3,2,5,14) 115.7632 -DE/DX = 0.0 ! ! D38 D(11,2,5,4) -115.752 -DE/DX = 0.0 ! ! D39 D(11,2,5,6) 115.7632 -DE/DX = 0.0 ! ! D40 D(11,2,5,14) 0.0056 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0073 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0036 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1756 -DE/DX = 0.0 ! ! D44 D(3,4,5,14) -94.2682 -DE/DX = 0.0 ! ! D45 D(12,4,5,2) -24.9063 -DE/DX = 0.0 ! ! D46 D(12,4,5,6) 39.2729 -DE/DX = 0.0 ! ! D47 D(12,4,5,14) -119.1709 -DE/DX = 0.0 ! ! D48 D(13,4,5,2) 21.4278 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) 85.607 -DE/DX = 0.0 ! ! D50 D(13,4,5,14) -72.8369 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) 112.4741 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) 176.6533 -DE/DX = 0.0 ! ! D53 D(15,4,5,14) 18.2095 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) -98.24 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) -34.0608 -DE/DX = 0.0 ! ! D56 D(16,4,5,14) 167.4954 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0036 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) 98.2345 -DE/DX = 0.0 ! ! D59 D(2,5,6,8) -112.4786 -DE/DX = 0.0 ! ! D60 D(2,5,6,9) -21.4373 -DE/DX = 0.0 ! ! D61 D(2,5,6,10) 24.8966 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1824 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) 34.0557 -DE/DX = 0.0 ! ! D64 D(4,5,6,8) -176.6574 -DE/DX = 0.0 ! ! D65 D(4,5,6,9) -85.6161 -DE/DX = 0.0 ! ! D66 D(4,5,6,10) -39.2822 -DE/DX = 0.0 ! ! D67 D(14,5,6,1) 94.2615 -DE/DX = 0.0 ! ! D68 D(14,5,6,7) -167.5004 -DE/DX = 0.0 ! ! D69 D(14,5,6,8) -18.2135 -DE/DX = 0.0 ! ! D70 D(14,5,6,9) 72.8277 -DE/DX = 0.0 ! ! D71 D(14,5,6,10) 119.1617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103447 -1.219829 0.176574 2 6 0 1.428353 0.000450 -0.412070 3 6 0 1.102700 1.220448 0.176739 4 6 0 -1.103447 1.219810 0.176632 5 6 0 -1.428362 -0.000449 -0.412052 6 6 0 -1.102701 -1.220468 0.176711 7 1 0 -1.112363 -1.300534 1.260573 8 1 0 -1.327518 -2.147485 -0.344465 9 1 0 1.328775 -2.146640 -0.344747 10 1 0 1.113246 -1.300043 1.260423 11 1 0 1.614785 0.000580 -1.487176 12 1 0 1.112375 1.300477 1.260603 13 1 0 1.327511 2.147483 -0.344407 14 1 0 -1.614807 -0.000541 -1.487156 15 1 0 -1.328782 2.146640 -0.344654 16 1 0 -1.113233 1.299985 1.260484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.440278 1.393249 0.000000 4 C 3.289715 2.871136 2.206147 0.000000 5 C 2.871136 2.856715 2.871156 1.393251 0.000000 6 C 2.206148 2.871156 3.289660 2.440278 1.393249 7 H 2.468072 3.308403 3.526549 2.743564 2.141903 8 H 2.653604 3.494713 4.185759 3.414736 2.150465 9 H 1.086981 2.150452 3.414724 4.185753 3.494634 10 H 1.086857 2.141918 2.743604 3.526754 3.308457 11 H 2.125778 1.091151 2.125776 3.412267 3.227481 12 H 2.743563 2.141903 1.086858 2.468071 3.308402 13 H 3.414735 2.150464 1.086980 2.653604 3.494713 14 H 3.412267 3.227481 3.412361 2.125779 1.091151 15 H 4.185753 3.494634 2.653636 1.086981 2.150453 16 H 3.526754 3.308457 2.468033 1.086857 2.141917 6 7 8 9 10 6 C 0.000000 7 H 1.086858 0.000000 8 H 1.086980 1.827501 0.000000 9 H 2.653636 3.041726 2.656293 0.000000 10 H 2.468033 2.225609 3.041570 1.827498 0.000000 11 H 3.412361 4.084159 3.817999 2.448980 3.080985 12 H 3.526549 3.422677 4.518601 3.808752 2.600520 13 H 4.185760 4.518601 5.049348 4.294123 3.808782 14 H 2.125776 3.080980 2.449009 3.817789 4.084136 15 H 3.414725 3.808752 4.294124 5.049243 4.518783 16 H 2.743604 2.600519 3.808783 4.518782 3.423062 11 12 13 14 15 11 H 0.000000 12 H 3.080980 0.000000 13 H 2.449007 1.827501 0.000000 14 H 3.229592 4.084159 3.817999 0.000000 15 H 3.817789 3.041726 2.656293 2.448981 0.000000 16 H 4.084136 2.225608 3.041571 3.080985 1.827499 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 1.103121 -1.220119 0.176907 2 6 0 1.428355 0.000073 -0.411737 3 6 0 1.103029 1.220159 0.177072 4 6 0 -1.103118 1.220113 0.176965 5 6 0 -1.428360 -0.000059 -0.411719 6 6 0 -1.103027 -1.220166 0.177044 7 1 0 -1.112710 -1.300228 1.260906 8 1 0 -1.328092 -2.147122 -0.344131 9 1 0 1.328200 -2.146990 -0.344414 10 1 0 1.112898 -1.300335 1.260756 11 1 0 1.614786 0.000154 -1.486843 12 1 0 1.112726 1.300185 1.260936 13 1 0 1.328089 2.147133 -0.344074 14 1 0 -1.614806 -0.000101 -1.486823 15 1 0 -1.328204 2.147003 -0.344321 16 1 0 -1.112882 1.300291 1.260817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421985 3.5681041 2.2807148 ********************************************************************** 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 -0.36758 -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 0.89970 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09324 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60710 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81258 1.86666 1.89402 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06436 Alpha virt. eigenvalues -- 2.07104 2.13719 2.17961 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30136 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 5.092669 0.566538 -0.042817 -0.021207 -0.023342 0.107738 2 C 0.566538 4.723903 0.566542 -0.023342 -0.041610 -0.023345 3 C -0.042817 0.566542 5.092658 0.107738 -0.023345 -0.021205 4 C -0.021207 -0.023342 0.107738 5.092669 0.566537 -0.042817 5 C -0.023342 -0.041610 -0.023345 0.566537 4.723903 0.566542 6 C 0.107738 -0.023345 -0.021205 -0.042817 0.566542 5.092659 7 H -0.013128 -0.001342 0.001184 -0.008933 -0.035403 0.370468 8 H -0.007196 0.000375 0.000207 0.005212 -0.025868 0.364837 9 H 0.364836 -0.025868 0.005212 0.000207 0.000375 -0.007194 10 H 0.370468 -0.035401 -0.008933 0.001183 -0.001342 -0.013129 11 H -0.054237 0.377115 -0.054238 0.000339 -0.001130 0.000339 12 H -0.008933 -0.035403 0.370468 -0.013128 -0.001342 0.001184 13 H 0.005212 -0.025868 0.364837 -0.007196 0.000375 0.000207 14 H 0.000339 -0.001130 0.000339 -0.054237 0.377115 -0.054238 15 H 0.000207 0.000375 -0.007194 0.364837 -0.025868 0.005212 16 H 0.001183 -0.001342 -0.013129 0.370468 -0.035401 -0.008933 7 8 9 10 11 12 1 C -0.013128 -0.007196 0.364836 0.370468 -0.054237 -0.008933 2 C -0.001342 0.000375 -0.025868 -0.035401 0.377115 -0.035403 3 C 0.001184 0.000207 0.005212 -0.008933 -0.054238 0.370468 4 C -0.008933 0.005212 0.000207 0.001183 0.000339 -0.013128 5 C -0.035403 -0.025868 0.000375 -0.001342 -0.001130 -0.001342 6 C 0.370468 0.364837 -0.007194 -0.013129 0.000339 0.001184 7 H 0.575641 -0.041535 0.000863 -0.003868 -0.000052 -0.000174 8 H -0.041535 0.567528 -0.001475 0.000863 0.000054 -0.000008 9 H 0.000863 -0.001475 0.567531 -0.041536 -0.007039 -0.000054 10 H -0.003868 0.000863 -0.041536 0.575636 0.005751 0.004999 11 H -0.000052 0.000054 -0.007039 0.005751 0.617650 0.005751 12 H -0.000174 -0.000008 -0.000054 0.004999 0.005751 0.575641 13 H -0.000008 -0.000002 -0.000208 -0.000054 -0.007039 -0.041535 14 H 0.005751 -0.007039 0.000054 -0.000052 -0.000315 -0.000052 15 H -0.000054 -0.000208 -0.000002 -0.000008 0.000054 0.000863 16 H 0.004999 -0.000054 -0.000008 -0.000174 -0.000052 -0.003868 13 14 15 16 1 C 0.005212 0.000339 0.000207 0.001183 2 C -0.025868 -0.001130 0.000375 -0.001342 3 C 0.364837 0.000339 -0.007194 -0.013129 4 C -0.007196 -0.054237 0.364837 0.370468 5 C 0.000375 0.377115 -0.025868 -0.035401 6 C 0.000207 -0.054238 0.005212 -0.008933 7 H -0.000008 0.005751 -0.000054 0.004999 8 H -0.000002 -0.007039 -0.000208 -0.000054 9 H -0.000208 0.000054 -0.000002 -0.000008 10 H -0.000054 -0.000052 -0.000008 -0.000174 11 H -0.007039 -0.000315 0.000054 -0.000052 12 H -0.041535 -0.000052 0.000863 -0.003868 13 H 0.567528 0.000054 -0.001475 0.000863 14 H 0.000054 0.617650 -0.007039 0.005751 15 H -0.001475 -0.007039 0.567531 -0.041536 16 H 0.000863 0.005751 -0.041536 0.575636 Mulliken atomic charges: 1 1 C -0.338330 2 C -0.020196 3 C -0.338324 4 C -0.338330 5 C -0.020196 6 C -0.338325 7 H 0.145592 8 H 0.144309 9 H 0.144306 10 H 0.145595 11 H 0.117049 12 H 0.145592 13 H 0.144309 14 H 0.117049 15 H 0.144306 16 H 0.145595 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048429 2 C 0.096853 3 C -0.048424 4 C -0.048429 5 C 0.096853 6 C -0.048424 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4616 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= -42.4871 YY= -35.5678 ZZ= -35.6119 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3211 ZZ= 2.2771 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0001 XXZ= -2.5280 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0291 YYYY= -319.1226 ZZZZ= -94.8284 XXXY= -0.0008 XXXZ= 0.0013 YYYX= 0.0011 YYYZ= -0.0019 ZZZX= 0.0009 ZZZY= -0.0020 XXYY= -119.4664 XXZZ= -78.9999 YYZZ= -70.2655 XXYZ= -0.0007 YYXZ= 0.0003 ZZXY= -0.0008 N-N= 2.251568117244D+02 E-N=-9.924611210484D+02 KE= 2.321695331303D+02 1|1|UNPC-CHWS-100|FTS|RB3LYP|6-31G(d)|C6H10|SL2810|07-Dec-2012|0||# op t=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||Title Card Req uired||0,1|C,1.1034468111,-1.2198291864,0.1765742882|C,1.4283529434,0. 0004502449,-0.4120703294|C,1.1026997866,1.2204484052,0.1767388153|C,-1 .1034474826,1.2198101494,0.1766315059|C,-1.4283615035,-0.0004489994,-0 .4120518281|C,-1.1027008805,-1.2204682348,0.1767106786|H,-1.112362761, -1.3005336979,1.2605725599|H,-1.3275175816,-2.1474846421,-0.3444645678 |H,1.3287747798,-2.1466400187,-0.3447468918|H,1.1132457169,-1.30004307 46,1.2604233711|H,1.6147847361,0.000580425,-1.487176497|H,1.1123753832 ,1.3004766409,1.2606033008|H,1.3275105367,2.1474826084,-0.3444072117|H ,-1.6148072188,-0.0005414685,-1.487155626|H,-1.3287823818,2.1466395954 ,-0.3446541227|H,-1.1132328841,1.2999852531,1.2604835547||Version=EM64 W-G09RevC.01|State=1-A|HF=-234.543093|RMSD=3.583e-009|RMSF=8.710e-006| Dipole=0.0000002,0.0000006,0.0241701|Quadrupole=-3.4186088,1.7256689,1 .6929399,-0.0014556,0.0000324,0.0000004|PG=C01 [X(C6H10)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 11 minutes 49.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 13:34:18 2012.