Entering Link 1 = C:\G09W\l1.exe PID= 4680. 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 12-Mar-2013 ****************************************** %mem=2GB %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\BOAT_OPT631G_3.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 1.1031 -1.22013 0.177 C 1.42836 0.00002 -0.41173 C 1.10306 1.22015 0.17699 C -1.1031 1.22013 0.17694 C -1.42836 -0.00004 -0.41173 C -1.10306 -1.22014 0.17706 H 1.32818 -2.14704 -0.34423 H 1.6148 0.00001 -1.48683 H -1.6148 -0.00009 -1.48683 H -1.11277 -1.3002 1.26092 H -1.32813 -2.1471 -0.34412 H 1.11284 -1.30025 1.26086 H 1.32813 2.14708 -0.34424 H 1.11277 1.30027 1.26085 H -1.11284 1.30031 1.26079 H -1.32818 2.14703 -0.34435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4681 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6536 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8567 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2062 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.468 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6536 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6536 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4681 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6536 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.468 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5017 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.724 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.0617 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.9017 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9378 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.644 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3262 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4238 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.6121 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.386 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 100.2709 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.2678 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.4983 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.1443 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.4987 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.1444 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.8383 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.5012 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7247 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.9374 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0639 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.899 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4239 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.6405 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.3254 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.3868 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 100.2741 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.612 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.5017 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.9016 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0617 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9379 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.7241 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.6121 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.2709 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3261 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.3861 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.6439 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.4237 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.4983 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.4987 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.8382 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.2677 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.1444 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.1444 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.5013 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.899 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.9374 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.7246 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.064 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 100.274 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3255 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.612 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.4238 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.3867 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.6405 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1777 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0015 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.2665 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6548 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4756 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.2106 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.2758 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.9034 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.1684 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.6097 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.4305 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -72.8345 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.059 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.2382 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.4969 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.003 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.1805 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.6563 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.0569 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.2796 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.6134 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0015 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.4773 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.2359 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.8994 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.4344 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.2637 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.2122 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.499 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.1646 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.8308 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4871 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0023 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7553 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0023 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.4824 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.76 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7554 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.7599 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0023 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.003 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0015 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1777 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.2664 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.4305 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.6096 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.8345 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.9034 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.2758 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.1683 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.2381 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.059 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.4969 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4755 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6547 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.2106 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0015 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.4344 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 98.2359 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.4775 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.8994 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.1805 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.6134 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.0569 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.6564 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.2796 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.2636 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.8307 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.499 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -18.2124 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.1645 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 1.103096 -1.220125 0.177004 2 6 0 1.428360 0.000016 -0.411729 3 6 0 1.103060 1.220153 0.176989 4 6 0 -1.103097 1.220134 0.176940 5 6 0 -1.428361 -0.000038 -0.411728 6 6 0 -1.103059 -1.220143 0.177055 7 1 0 1.328176 -2.147044 -0.344232 8 1 0 1.614802 0.000012 -1.486833 9 1 0 -1.614803 -0.000092 -1.486832 10 1 0 -1.112768 -1.300203 1.260916 11 1 0 -1.328131 -2.147097 -0.344122 12 1 0 1.112840 -1.300247 1.260860 13 1 0 1.328130 2.147079 -0.344238 14 1 0 1.112771 1.300270 1.260847 15 1 0 -1.112840 1.300314 1.260792 16 1 0 -1.328176 2.147026 -0.344345 --------------------------------------------------------------------- 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 3.289704 2.871148 2.206157 0.000000 5 C 2.871148 2.856721 2.871158 1.393250 0.000000 6 C 2.206155 2.871156 3.289682 2.440277 1.393249 7 H 1.086981 2.150456 3.414728 4.185761 3.494665 8 H 2.125778 1.091150 2.125777 3.412303 3.227490 9 H 3.412302 3.227489 3.412342 2.125778 1.091150 10 H 2.468062 3.308420 3.526611 2.743574 2.141907 11 H 2.653623 3.494697 4.185764 3.414731 2.150460 12 H 1.086857 2.141913 2.743590 3.526695 3.308443 13 H 3.414732 2.150461 1.086980 2.653624 3.494697 14 H 2.743574 2.141907 1.086858 2.468065 3.308423 15 H 3.526696 3.308444 2.468049 1.086857 2.141913 16 H 4.185761 3.494665 2.653637 1.086981 2.150456 6 7 8 9 10 6 C 0.000000 7 H 2.653637 0.000000 8 H 3.412341 2.448988 0.000000 9 H 2.125777 3.817861 3.229605 0.000000 10 H 1.086857 3.041685 4.084155 3.080981 0.000000 11 H 1.086980 2.656307 3.817947 2.448999 1.827500 12 H 2.468047 1.827500 3.080983 4.084146 2.225608 13 H 4.185763 4.294123 2.449000 3.817947 4.518656 14 H 3.526612 3.808760 3.080982 4.084157 3.422789 15 H 2.743590 4.518732 4.084147 3.080984 2.600517 16 H 3.414727 5.049281 3.817862 2.448989 3.808760 11 12 13 14 15 11 H 0.000000 12 H 3.041622 0.000000 13 H 5.049324 3.808772 0.000000 14 H 4.518658 2.600517 1.827502 0.000000 15 H 3.808772 3.422947 3.041622 2.225611 0.000000 16 H 4.294123 4.518731 2.656306 3.041687 1.827500 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 1.103096 -1.220125 0.177004 2 6 0 1.428360 0.000016 -0.411729 3 6 0 1.103060 1.220153 0.176989 4 6 0 -1.103097 1.220134 0.176940 5 6 0 -1.428361 -0.000038 -0.411728 6 6 0 -1.103059 -1.220143 0.177055 7 1 0 1.328177 -2.147044 -0.344232 8 1 0 1.614802 0.000012 -1.486833 9 1 0 -1.614803 -0.000092 -1.486832 10 1 0 -1.112768 -1.300203 1.260916 11 1 0 -1.328130 -2.147097 -0.344122 12 1 0 1.112840 -1.300247 1.260860 13 1 0 1.328130 2.147079 -0.344238 14 1 0 1.112771 1.300270 1.260847 15 1 0 -1.112840 1.300314 1.260792 16 1 0 -1.328176 2.147026 -0.344345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422004 3.5680842 2.2807073 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 225.1566081220 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=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) = -234.543093038 A.U. after 12 cycles Convg = 0.5909D-08 -V/T = 2.0102 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= 1.58D-01 2.48D-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= 3.67D-02 7.18D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.16D-04 1.59D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.70D-07 8.71D-05. 20 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.14D-10 1.70D-06. Inverted reduced A of dimension 200 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60709 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81258 1.86666 1.89401 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13718 2.17962 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30135 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092665 0.566538 -0.042817 -0.021206 -0.023342 0.107738 2 C 0.566538 4.723901 0.566541 -0.023342 -0.041609 -0.023343 3 C -0.042817 0.566541 5.092661 0.107737 -0.023343 -0.021205 4 C -0.021206 -0.023342 0.107737 5.092665 0.566539 -0.042817 5 C -0.023342 -0.041609 -0.023343 0.566539 4.723901 0.566540 6 C 0.107738 -0.023343 -0.021205 -0.042817 0.566540 5.092661 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007195 8 H -0.054237 0.377114 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054237 0.377114 -0.054238 10 H -0.013128 -0.001342 0.001184 -0.008933 -0.035403 0.370468 11 H -0.007195 0.000375 0.000207 0.005212 -0.025868 0.364837 12 H 0.370468 -0.035402 -0.008933 0.001183 -0.001342 -0.013128 13 H 0.005212 -0.025868 0.364837 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035403 0.370468 -0.013128 -0.001342 0.001184 15 H 0.001183 -0.001342 -0.013128 0.370468 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364836 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054237 0.000339 -0.013128 -0.007195 0.370468 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054238 0.000339 0.001184 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054237 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377114 -0.035403 -0.025868 -0.001342 6 C -0.007195 0.000339 -0.054238 0.370468 0.364837 -0.013128 7 H 0.567530 -0.007039 0.000054 0.000863 -0.001475 -0.041536 8 H -0.007039 0.617650 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617650 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575640 -0.041536 -0.003868 11 H -0.001475 0.000054 -0.007039 -0.041536 0.567529 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003868 0.000863 0.575638 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035403 -0.001342 0.000375 3 C 0.364837 0.370468 -0.013128 -0.007195 4 C -0.007195 -0.013128 0.370468 0.364836 5 C 0.000375 -0.001342 -0.035402 -0.025868 6 C 0.000207 0.001184 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567528 -0.041535 0.000863 -0.001475 14 H -0.041535 0.575640 -0.003868 0.000863 15 H 0.000863 -0.003868 0.575638 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567530 Mulliken atomic charges: 1 1 C -0.338328 2 C -0.020196 3 C -0.338326 4 C -0.338328 5 C -0.020196 6 C -0.338326 7 H 0.144307 8 H 0.117049 9 H 0.117049 10 H 0.145593 11 H 0.144308 12 H 0.145594 13 H 0.144308 14 H 0.145592 15 H 0.145594 16 H 0.144306 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048428 2 C 0.096853 3 C -0.048426 4 C -0.048428 5 C 0.096853 6 C -0.048426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.877826 2 C -0.422141 3 C -0.877819 4 C -0.877826 5 C -0.422140 6 C -0.877820 7 H 0.507487 8 H 0.404759 9 H 0.404759 10 H 0.379019 11 H 0.507492 12 H 0.379028 13 H 0.507492 14 H 0.379018 15 H 0.379028 16 H 0.507487 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008689 2 C -0.017381 3 C 0.008692 4 C 0.008689 5 C -0.017381 6 C 0.008691 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): = 605.4630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3210 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 1.2147 XYY= 0.0000 XXY= -0.0001 XXZ= -2.5281 XZZ= 0.0000 YZZ= 0.0001 YYZ= -1.5456 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0312 YYYY= -319.1226 ZZZZ= -94.8283 XXXY= -0.0003 XXXZ= 0.0001 YYYX= 0.0004 YYYZ= 0.0029 ZZZX= 0.0001 ZZZY= 0.0031 XXYY= -119.4666 XXZZ= -79.0002 YYZZ= -70.2655 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 2.251566081220D+02 E-N=-9.924607113953D+02 KE= 2.321695305499D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.857 -0.001 140.124 0.000 -0.002 81.669 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 0.000010774 0.000008824 0.000009271 2 6 0.000015281 -0.000000087 -0.000017492 3 6 0.000010602 -0.000009163 0.000009859 4 6 -0.000010923 -0.000008488 0.000009346 5 6 -0.000015165 0.000000461 -0.000017498 6 6 -0.000010529 0.000008457 0.000009055 7 1 0.000008503 0.000001895 -0.000000252 8 1 -0.000002321 0.000000050 0.000016362 9 1 0.000002255 0.000000009 0.000016390 10 1 -0.000006366 0.000001013 -0.000008102 11 1 -0.000008557 0.000002171 -0.000000579 12 1 0.000006397 0.000001392 -0.000008193 13 1 0.000008684 -0.000002049 -0.000000629 14 1 0.000006246 -0.000000938 -0.000008942 15 1 -0.000006345 -0.000001454 -0.000008397 16 1 -0.000008536 -0.000002094 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017498 RMS 0.000008540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016535 RMS 0.000003599 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 --- -0.01495 0.00192 0.00354 0.00500 0.00609 Eigenvalues --- 0.01027 0.01124 0.01223 0.01353 0.01395 Eigenvalues --- 0.01431 0.01546 0.01559 0.01603 0.02097 Eigenvalues --- 0.02296 0.03136 0.04303 0.05524 0.05791 Eigenvalues --- 0.07579 0.07585 0.08224 0.08688 0.08800 Eigenvalues --- 0.09503 0.09555 0.09595 0.26585 0.27177 Eigenvalues --- 0.27248 0.27300 0.27817 0.28279 0.30233 Eigenvalues --- 0.31002 0.34389 0.34848 0.35590 0.36702 Eigenvalues --- 0.38195 0.50522 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R14 R5 1 0.33994 -0.33993 0.23878 -0.23878 0.23877 R16 R4 R17 R25 R13 1 -0.23877 0.13679 -0.13679 0.13677 -0.13677 RFO step: Lambda0=3.479456306D-13 Lambda=-6.99897550D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017311 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R2 4.16903 0.00001 0.00000 0.00119 0.00119 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 4.66396 0.00000 0.00000 0.00084 0.00084 4.66480 R5 5.01462 0.00001 0.00000 0.00119 0.00119 5.01582 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R8 5.39842 0.00001 0.00000 0.00054 0.00054 5.39896 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R10 4.16903 0.00001 0.00000 0.00119 0.00119 4.17022 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66394 0.00000 0.00000 0.00087 0.00087 4.66481 R14 5.01465 0.00001 0.00000 0.00117 0.00117 5.01582 R15 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R16 5.01462 0.00001 0.00000 0.00119 0.00119 5.01582 R17 4.66397 0.00000 0.00000 0.00084 0.00084 4.66480 R18 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R19 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R22 5.01465 0.00001 0.00000 0.00117 0.00117 5.01582 R23 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R24 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R25 4.66393 0.00000 0.00000 0.00087 0.00087 4.66481 A1 1.80645 0.00000 0.00000 -0.00013 -0.00013 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.00821 0.00000 0.00000 -0.00013 -0.00013 2.00807 A4 2.02287 0.00000 0.00000 -0.00020 -0.00020 2.02267 A5 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A6 1.94855 0.00000 0.00000 0.00000 0.00000 1.94856 A7 1.36705 0.00000 0.00000 0.00016 0.00016 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A9 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A10 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A11 1.75006 0.00000 0.00000 -0.00011 -0.00011 1.74995 A12 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13401 A13 1.33515 0.00000 0.00000 0.00013 0.00013 1.33528 A14 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33516 0.00000 0.00000 0.00012 0.00012 1.33528 A16 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A17 1.74251 0.00000 0.00000 0.00005 0.00005 1.74256 A18 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A19 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A20 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A21 2.00824 0.00000 0.00000 -0.00017 -0.00017 2.00807 A22 2.02282 0.00000 0.00000 -0.00015 -0.00015 2.02267 A23 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A24 1.94849 0.00000 0.00000 0.00006 0.00006 1.94856 A25 1.36704 0.00000 0.00000 0.00017 0.00017 1.36721 A26 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A27 1.75011 0.00000 0.00000 -0.00016 -0.00016 1.74995 A28 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A29 1.80645 0.00000 0.00000 -0.00013 -0.00013 1.80632 A30 2.02287 0.00000 0.00000 -0.00020 -0.00020 2.02267 A31 2.00821 0.00000 0.00000 -0.00013 -0.00013 2.00807 A32 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A35 1.75006 0.00000 0.00000 -0.00011 -0.00011 1.74995 A36 1.36705 0.00000 0.00000 0.00016 0.00016 1.36721 A37 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A38 1.94855 0.00000 0.00000 0.00001 0.00001 1.94856 A39 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A40 1.33515 0.00000 0.00000 0.00013 0.00013 1.33528 A41 1.33515 0.00000 0.00000 0.00012 0.00012 1.33528 A42 1.74251 0.00000 0.00000 0.00005 0.00005 1.74256 A43 2.13397 -0.00001 0.00000 0.00004 0.00004 2.13401 A44 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A47 2.02282 0.00000 0.00000 -0.00015 -0.00015 2.02267 A48 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A49 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A50 2.00825 0.00000 0.00000 -0.00017 -0.00017 2.00807 A51 1.75011 0.00000 0.00000 -0.00016 -0.00016 1.74995 A52 1.36704 0.00000 0.00000 0.00017 0.00017 1.36721 A53 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A54 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A55 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A56 1.94849 0.00000 0.00000 0.00006 0.00006 1.94856 D1 1.12011 0.00000 0.00000 0.00027 0.00027 1.12038 D2 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D3 -1.64526 0.00000 0.00000 -0.00009 -0.00009 -1.64535 D4 3.08321 0.00000 0.00000 0.00024 0.00024 3.08345 D5 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 D6 0.31784 0.00000 0.00000 -0.00012 -0.00012 0.31772 D7 0.68549 0.00000 0.00000 0.00039 0.00039 0.68589 D8 -0.43465 0.00000 0.00000 0.00015 0.00015 -0.43449 D9 -2.07988 0.00000 0.00000 0.00004 0.00004 -2.07984 D10 1.49417 0.00000 0.00000 0.00015 0.00015 1.49432 D11 0.37403 0.00000 0.00000 -0.00009 -0.00009 0.37394 D12 -1.27120 0.00000 0.00000 -0.00021 -0.00021 -1.27141 D13 -0.59444 0.00000 0.00000 0.00045 0.00045 -0.59399 D14 -1.71458 0.00000 0.00000 0.00021 0.00021 -1.71437 D15 2.92337 0.00000 0.00000 0.00010 0.00010 2.92347 D16 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D17 -1.12016 0.00000 0.00000 -0.00022 -0.00022 -1.12038 D18 -3.08323 0.00000 0.00000 -0.00021 -0.00021 -3.08345 D19 0.59440 0.00000 0.00000 -0.00042 -0.00042 0.59399 D20 -0.68556 0.00000 0.00000 -0.00033 -0.00033 -0.68589 D21 -1.49424 0.00000 0.00000 -0.00009 -0.00009 -1.49432 D22 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D23 -1.96310 0.00000 0.00000 0.00003 0.00003 -1.96307 D24 1.71454 0.00000 0.00000 -0.00017 -0.00017 1.71436 D25 0.43458 0.00000 0.00000 -0.00009 -0.00009 0.43449 D26 -0.37410 0.00000 0.00000 0.00016 0.00016 -0.37394 D27 1.64521 0.00000 0.00000 0.00014 0.00014 1.64535 D28 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 D29 -2.92341 0.00000 0.00000 -0.00006 -0.00006 -2.92347 D30 2.07981 0.00000 0.00000 0.00003 0.00003 2.07984 D31 1.27114 0.00000 0.00000 0.00027 0.00027 1.27141 D32 2.24252 0.00000 0.00000 -0.00012 -0.00012 2.24240 D33 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D34 -2.02031 0.00000 0.00000 -0.00008 -0.00008 -2.02039 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 -2.24244 0.00000 0.00000 0.00004 0.00004 -2.24240 D37 2.02039 0.00000 0.00000 0.00000 0.00000 2.02039 D38 -2.02031 0.00000 0.00000 -0.00008 -0.00008 -2.02039 D39 2.02039 0.00000 0.00000 0.00000 0.00000 2.02039 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D42 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D43 1.12011 0.00000 0.00000 0.00027 0.00027 1.12038 D44 -1.64526 0.00000 0.00000 -0.00009 -0.00009 -1.64535 D45 0.37403 0.00000 0.00000 -0.00009 -0.00009 0.37394 D46 1.49417 0.00000 0.00000 0.00015 0.00015 1.49432 D47 -1.27120 0.00000 0.00000 -0.00021 -0.00021 -1.27141 D48 -0.43465 0.00000 0.00000 0.00015 0.00015 -0.43449 D49 0.68549 0.00000 0.00000 0.00040 0.00040 0.68589 D50 -2.07988 0.00000 0.00000 0.00004 0.00004 -2.07984 D51 -1.71458 0.00000 0.00000 0.00021 0.00021 -1.71437 D52 -0.59444 0.00000 0.00000 0.00045 0.00045 -0.59399 D53 2.92337 0.00000 0.00000 0.00010 0.00010 2.92347 D54 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 D55 3.08321 0.00000 0.00000 0.00024 0.00024 3.08345 D56 0.31784 0.00000 0.00000 -0.00012 -0.00012 0.31772 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 -0.37410 0.00000 0.00000 0.00016 0.00016 -0.37394 D59 1.71454 0.00000 0.00000 -0.00017 -0.00017 1.71436 D60 -1.96310 0.00000 0.00000 0.00003 0.00003 -1.96307 D61 0.43458 0.00000 0.00000 -0.00009 -0.00009 0.43449 D62 -1.12016 0.00000 0.00000 -0.00022 -0.00022 -1.12038 D63 -1.49424 0.00000 0.00000 -0.00009 -0.00009 -1.49432 D64 0.59440 0.00000 0.00000 -0.00042 -0.00042 0.59399 D65 -3.08324 0.00000 0.00000 -0.00021 -0.00021 -3.08345 D66 -0.68556 0.00000 0.00000 -0.00033 -0.00033 -0.68589 D67 1.64521 0.00000 0.00000 0.00014 0.00014 1.64535 D68 1.27114 0.00000 0.00000 0.00027 0.00027 1.27141 D69 -2.92341 0.00000 0.00000 -0.00006 -0.00006 -2.92347 D70 -0.31787 0.00000 0.00000 0.00015 0.00015 -0.31772 D71 2.07981 0.00000 0.00000 0.00003 0.00003 2.07984 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.499470D-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) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6536 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.468 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6536 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6536 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6536 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.468 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5017 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.724 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0617 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.9017 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9378 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.644 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3262 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6121 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.386 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2709 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2678 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4983 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4987 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1444 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8383 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.5012 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9374 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0639 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.899 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4239 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6405 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3254 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3868 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2741 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.612 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.5017 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.9016 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0617 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9379 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7241 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6121 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2709 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3261 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3861 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6439 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4237 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.4983 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.4987 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8382 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2677 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1444 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1444 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.5013 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.899 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9374 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7246 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.064 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.274 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3255 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.612 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4238 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3867 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6405 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1777 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0015 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2665 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6548 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4756 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2106 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2758 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.9034 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1684 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6097 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4305 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8345 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.059 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2382 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4969 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.003 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1805 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6563 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0569 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2796 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6134 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0015 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4773 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2359 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.8994 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4344 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2637 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2122 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.499 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1646 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8308 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4871 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0023 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7553 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0023 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4824 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.76 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7554 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7599 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0023 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.003 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0015 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1777 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2664 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4305 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6096 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8345 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9034 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2758 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1683 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2381 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.059 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.4969 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4755 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6547 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2106 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0015 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4344 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2359 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4775 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8994 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1805 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6134 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0569 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6564 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2796 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2636 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8307 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.499 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2124 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103096 -1.220125 0.177004 2 6 0 1.428360 0.000016 -0.411729 3 6 0 1.103060 1.220153 0.176989 4 6 0 -1.103097 1.220134 0.176940 5 6 0 -1.428361 -0.000038 -0.411728 6 6 0 -1.103059 -1.220143 0.177055 7 1 0 1.328176 -2.147044 -0.344232 8 1 0 1.614802 0.000012 -1.486833 9 1 0 -1.614803 -0.000092 -1.486832 10 1 0 -1.112768 -1.300203 1.260916 11 1 0 -1.328131 -2.147097 -0.344122 12 1 0 1.112840 -1.300247 1.260860 13 1 0 1.328130 2.147079 -0.344238 14 1 0 1.112771 1.300270 1.260847 15 1 0 -1.112840 1.300314 1.260792 16 1 0 -1.328176 2.147026 -0.344345 --------------------------------------------------------------------- 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 3.289704 2.871148 2.206157 0.000000 5 C 2.871148 2.856721 2.871158 1.393250 0.000000 6 C 2.206155 2.871156 3.289682 2.440277 1.393249 7 H 1.086981 2.150456 3.414728 4.185761 3.494665 8 H 2.125778 1.091150 2.125777 3.412303 3.227490 9 H 3.412302 3.227489 3.412342 2.125778 1.091150 10 H 2.468062 3.308420 3.526611 2.743574 2.141907 11 H 2.653623 3.494697 4.185764 3.414731 2.150460 12 H 1.086857 2.141913 2.743590 3.526695 3.308443 13 H 3.414732 2.150461 1.086980 2.653624 3.494697 14 H 2.743574 2.141907 1.086858 2.468065 3.308423 15 H 3.526696 3.308444 2.468049 1.086857 2.141913 16 H 4.185761 3.494665 2.653637 1.086981 2.150456 6 7 8 9 10 6 C 0.000000 7 H 2.653637 0.000000 8 H 3.412341 2.448988 0.000000 9 H 2.125777 3.817861 3.229605 0.000000 10 H 1.086857 3.041685 4.084155 3.080981 0.000000 11 H 1.086980 2.656307 3.817947 2.448999 1.827500 12 H 2.468047 1.827500 3.080983 4.084146 2.225608 13 H 4.185763 4.294123 2.449000 3.817947 4.518656 14 H 3.526612 3.808760 3.080982 4.084157 3.422789 15 H 2.743590 4.518732 4.084147 3.080984 2.600517 16 H 3.414727 5.049281 3.817862 2.448989 3.808760 11 12 13 14 15 11 H 0.000000 12 H 3.041622 0.000000 13 H 5.049324 3.808772 0.000000 14 H 4.518658 2.600517 1.827502 0.000000 15 H 3.808772 3.422947 3.041622 2.225611 0.000000 16 H 4.294123 4.518731 2.656306 3.041687 1.827500 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 1.103096 -1.220125 0.177004 2 6 0 1.428360 0.000016 -0.411729 3 6 0 1.103060 1.220153 0.176989 4 6 0 -1.103097 1.220134 0.176940 5 6 0 -1.428361 -0.000038 -0.411728 6 6 0 -1.103059 -1.220143 0.177055 7 1 0 1.328177 -2.147044 -0.344232 8 1 0 1.614802 0.000012 -1.486833 9 1 0 -1.614803 -0.000092 -1.486832 10 1 0 -1.112768 -1.300203 1.260916 11 1 0 -1.328130 -2.147097 -0.344122 12 1 0 1.112840 -1.300247 1.260860 13 1 0 1.328130 2.147079 -0.344238 14 1 0 1.112771 1.300270 1.260847 15 1 0 -1.112840 1.300314 1.260792 16 1 0 -1.328176 2.147026 -0.344345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422004 3.5680842 2.2807073 1|1|UNPC-CHWS-266|FTS|RB3LYP|6-31G(d)|C6H10|MF2310|12-Mar-2013|0||# op t=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||Title Card Req uired||0,1|C,1.103096,-1.220125,0.177004|C,1.42836,0.000016,-0.411729| C,1.10306,1.220153,0.176989|C,-1.103097,1.220134,0.17694|C,-1.428361,- 0.000038,-0.411728|C,-1.103059,-1.220143,0.177055|H,1.328176,-2.147044 ,-0.344232|H,1.614802,0.000012,-1.486833|H,-1.614803,-0.000092,-1.4868 32|H,-1.112768,-1.300203,1.260916|H,-1.328131,-2.147097,-0.344122|H,1. 11284,-1.300247,1.26086|H,1.32813,2.147079,-0.344238|H,1.112771,1.3002 7,1.260847|H,-1.11284,1.300314,1.260792|H,-1.328176,2.147026,-0.344345 ||Version=EM64W-G09RevC.01|State=1-A|HF=-234.543093|RMSD=5.909e-009|RM SF=8.540e-006|Dipole=0.0000005,0.0000012,0.0241691|Polar=0.,0.,0.,0.,0 .,0.|Quadrupole=-3.418575,1.7256413,1.6929337,-0.0000304,0.0000012,-0. 0000016|PG=C01 [X(C6H10)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:06:08 2013.