Entering Link 1 = C:\G09W\l1.exe PID= 2356. 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 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\BOAT\BOAT_OPT_FREQ_DFT_ TS_SL2010.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq 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 1.06967 1.20651 -0.17824 C 1.3901 -0.00001 0.41364 C 1.06997 -1.2065 -0.17826 C -1.06997 -1.2065 -0.17826 C -1.3901 -0.00001 0.41364 C -1.06967 1.20651 -0.17824 H 1.2768 2.12378 0.34051 H 1.56802 -0.00001 1.47519 H -1.56802 -0.00001 1.47519 H -1.09572 1.28144 -1.24952 H -1.2768 2.12378 0.34051 H 1.09572 1.28144 -1.24952 H 1.27685 -2.12379 0.34054 H 1.09573 -1.28145 -1.24955 H -1.09574 -1.28145 -1.24955 H -1.27685 -2.12379 0.34055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4171 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5722 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7802 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4173 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5726 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5726 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4173 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5722 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4171 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.411 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6188 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1342 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8875 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8512 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.1244 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.9355 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6735 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3608 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 65.0112 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4417 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6948 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.589 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4426 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.601 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4429 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.5145 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.399 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6256 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8596 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.1232 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8741 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6795 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.1112 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.9239 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.9989 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.4269 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3566 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.399 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8741 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.1231 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8597 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6256 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3566 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4268 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.9239 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.9988 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.1112 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6795 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.601 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.589 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.5145 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6948 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.443 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.4426 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.411 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8874 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8513 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6188 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.1342 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.4417 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.9355 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3608 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6736 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 65.0112 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.1243 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7089 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.8796 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.0325 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.3236 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.444 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.593 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.1159 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.9955 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.7845 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.0756 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.804 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.4879 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.1969 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9236 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7029 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.004 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4712 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.593 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.7747 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.3011 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1741 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.1099 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0718 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.8855 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.4155 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9404 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.9955 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.8137 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.7369 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1309 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.7368 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.1322 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1321 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.131 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0001 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7029 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8856 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0718 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.7747 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.8138 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.1099 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.593 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.9955 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1741 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.4711 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9404 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.301 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.0039 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.4154 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.0756 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1968 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.3235 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.1159 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.709 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.7846 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.4878 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.0325 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.5931 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.8795 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.8039 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.9236 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.4439 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.9954 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 1.069666 1.206511 -0.178241 2 6 0 1.390097 -0.000011 0.413636 3 6 0 1.069970 -1.206496 -0.178256 4 6 0 -1.069971 -1.206496 -0.178256 5 6 0 -1.390097 -0.000011 0.413636 6 6 0 -1.069666 1.206511 -0.178242 7 1 0 1.276801 2.123783 0.340506 8 1 0 1.568017 -0.000012 1.475188 9 1 0 -1.568017 -0.000011 1.475188 10 1 0 -1.095719 1.281443 -1.249521 11 1 0 -1.276800 2.123783 0.340505 12 1 0 1.095720 1.281443 -1.249520 13 1 0 1.276849 -2.123791 0.340544 14 1 0 1.095734 -1.281448 -1.249547 15 1 0 -1.095735 -1.281449 -1.249546 16 1 0 -1.276849 -2.123790 0.340545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413007 1.381457 0.000000 4 C 3.225004 2.803190 2.139941 0.000000 5 C 2.802936 2.780194 2.803190 1.381457 0.000000 6 C 2.139332 2.802936 3.225003 2.413007 1.381554 7 H 1.073961 2.128071 3.376781 4.106971 3.410014 8 H 2.106627 1.076359 2.106545 3.338931 3.142822 9 H 3.338697 3.142822 3.338931 2.106545 1.076359 10 H 2.417054 3.253843 3.468091 2.708895 2.120112 11 H 2.572234 3.410013 4.106970 3.376781 2.128071 12 H 1.074212 2.120111 2.708895 3.468092 3.253844 13 H 3.376829 2.128053 1.073956 2.572576 3.410042 14 H 2.708933 2.120120 1.074219 2.417346 3.253861 15 H 3.467939 3.253862 2.417345 1.074218 2.120120 16 H 4.106845 3.410041 2.572575 1.073956 2.128052 6 7 8 9 10 6 C 0.000000 7 H 2.572235 0.000000 8 H 3.338697 2.425452 0.000000 9 H 2.106628 3.727062 3.136034 0.000000 10 H 1.074212 2.977679 4.020156 3.047824 0.000000 11 H 1.073960 2.553601 3.727062 2.425451 1.808455 12 H 2.417054 1.808455 3.047823 4.020156 2.191439 13 H 4.106846 4.247574 2.425414 3.727079 4.444435 14 H 3.467938 3.762533 3.047837 4.020178 3.372073 15 H 2.708933 4.444412 4.020178 3.047837 2.562892 16 H 3.376828 4.956108 3.727078 2.425414 3.762543 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.956108 3.762543 0.000000 14 H 4.444410 2.562891 1.808517 0.000000 15 H 3.762533 3.372075 2.977764 2.191469 0.000000 16 H 4.247573 4.444435 2.553698 2.977765 1.808516 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 -1.069668 1.206510 0.178241 2 6 0 -1.390097 -0.000013 -0.413636 3 6 0 -1.069968 -1.206497 0.178256 4 6 0 1.069973 -1.206494 0.178256 5 6 0 1.390097 -0.000009 -0.413636 6 6 0 1.069664 1.206513 0.178242 7 1 0 -1.276804 2.123781 -0.340506 8 1 0 -1.568017 -0.000014 -1.475188 9 1 0 1.568017 -0.000009 -1.475188 10 1 0 1.095717 1.281445 1.249521 11 1 0 1.276797 2.123785 -0.340505 12 1 0 -1.095722 1.281442 1.249520 13 1 0 -1.276846 -2.123793 -0.340544 14 1 0 -1.095732 -1.281449 1.249547 15 1 0 1.095737 -1.281447 1.249546 16 1 0 1.276852 -2.123788 -0.340545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346658 3.7587155 2.3798719 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 228.8263197621 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) = -234.540484604 A.U. after 12 cycles Convg = 0.7529D-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. 21 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.90D-06. Inverted reduced A of dimension 201 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 -- -10.17907 -10.17907 -10.17905 -10.17905 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80357 -0.75958 -0.69101 -0.63896 Alpha occ. eigenvalues -- -0.56784 -0.52633 -0.48254 -0.45112 -0.43959 Alpha occ. eigenvalues -- -0.39941 -0.38160 -0.37376 -0.35301 -0.34427 Alpha occ. eigenvalues -- -0.33458 -0.23472 -0.20691 Alpha virt. eigenvalues -- 0.00091 0.02226 0.09753 0.11807 0.13195 Alpha virt. eigenvalues -- 0.14511 0.14699 0.17899 0.18958 0.19811 Alpha virt. eigenvalues -- 0.20293 0.23938 0.24199 0.26934 0.33058 Alpha virt. eigenvalues -- 0.36954 0.41463 0.48186 0.50544 0.54238 Alpha virt. eigenvalues -- 0.55703 0.55983 0.57935 0.61238 0.62068 Alpha virt. eigenvalues -- 0.64050 0.64999 0.67848 0.72195 0.74170 Alpha virt. eigenvalues -- 0.78719 0.80553 0.84651 0.86290 0.88307 Alpha virt. eigenvalues -- 0.88551 0.89223 0.90469 0.91756 0.93640 Alpha virt. eigenvalues -- 0.95238 0.96982 0.99359 1.02529 1.13165 Alpha virt. eigenvalues -- 1.15357 1.22142 1.24510 1.29277 1.42466 Alpha virt. eigenvalues -- 1.52181 1.55526 1.56318 1.63339 1.66386 Alpha virt. eigenvalues -- 1.73482 1.77601 1.82383 1.86834 1.91879 Alpha virt. eigenvalues -- 1.97169 2.03300 2.05877 2.07559 2.10096 Alpha virt. eigenvalues -- 2.10207 2.17882 2.19759 2.27044 2.27199 Alpha virt. eigenvalues -- 2.32435 2.33689 2.38841 2.52126 2.53108 Alpha virt. eigenvalues -- 2.59511 2.61018 2.77405 2.82969 2.87270 Alpha virt. eigenvalues -- 2.92545 4.14211 4.27740 4.31833 4.40349 Alpha virt. eigenvalues -- 4.43182 4.54707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096468 0.575743 -0.041944 -0.025106 -0.029082 0.109056 2 C 0.575743 4.718147 0.575968 -0.029055 -0.050062 -0.029082 3 C -0.041944 0.575968 5.096433 0.108771 -0.029055 -0.025106 4 C -0.025106 -0.029055 0.108771 5.096433 0.575968 -0.041944 5 C -0.029082 -0.050062 -0.029055 0.575968 4.718147 0.575743 6 C 0.109056 -0.029082 -0.025106 -0.041944 0.575743 5.096468 7 H 0.366572 -0.025945 0.005721 0.000256 0.000410 -0.008860 8 H -0.056224 0.380611 -0.056216 0.000435 -0.001402 0.000436 9 H 0.000436 -0.001402 0.000435 -0.056216 0.380611 -0.056224 10 H -0.014740 -0.001680 0.001411 -0.009730 -0.035278 0.372695 11 H -0.008860 0.000410 0.000256 0.005721 -0.025945 0.366572 12 H 0.372695 -0.035278 -0.009730 0.001411 -0.001680 -0.014740 13 H 0.005721 -0.025943 0.366573 -0.008834 0.000409 0.000256 14 H -0.009732 -0.035281 0.372702 -0.014717 -0.001681 0.001410 15 H 0.001410 -0.001681 -0.014717 0.372703 -0.035281 -0.009732 16 H 0.000256 0.000409 -0.008834 0.366573 -0.025943 0.005721 7 8 9 10 11 12 1 C 0.366572 -0.056224 0.000436 -0.014740 -0.008860 0.372695 2 C -0.025945 0.380611 -0.001402 -0.001680 0.000410 -0.035278 3 C 0.005721 -0.056216 0.000435 0.001411 0.000256 -0.009730 4 C 0.000256 0.000435 -0.056216 -0.009730 0.005721 0.001411 5 C 0.000410 -0.001402 0.380611 -0.035278 -0.025945 -0.001680 6 C -0.008860 0.000436 -0.056224 0.372695 0.366572 -0.014740 7 H 0.567324 -0.007532 0.000077 0.001118 -0.002167 -0.042047 8 H -0.007532 0.619700 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619700 0.006187 -0.007532 -0.000072 10 H 0.001118 -0.000072 0.006187 0.574925 -0.042047 -0.005154 11 H -0.002167 0.000077 -0.007532 -0.042047 0.567324 0.001118 12 H -0.042047 0.006187 -0.000072 -0.005154 0.001118 0.574925 13 H -0.000240 -0.007535 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006188 -0.000072 -0.000227 -0.000011 0.005318 15 H -0.000011 -0.000072 0.006188 0.005318 -0.000054 -0.000227 16 H -0.000002 0.000077 -0.007535 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009732 0.001410 0.000256 2 C -0.025943 -0.035281 -0.001681 0.000409 3 C 0.366573 0.372702 -0.014717 -0.008834 4 C -0.008834 -0.014717 0.372703 0.366573 5 C 0.000409 -0.001681 -0.035281 -0.025943 6 C 0.000256 0.001410 -0.009732 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007535 0.006188 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006188 -0.007535 10 H -0.000011 -0.000227 0.005318 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005318 -0.000227 -0.000011 13 H 0.567311 -0.042055 0.001115 -0.002164 14 H -0.042055 0.574919 -0.005148 0.001115 15 H 0.001115 -0.005148 0.574918 -0.042055 16 H -0.002164 0.001115 -0.042055 0.567311 Mulliken atomic charges: 1 1 C -0.342670 2 C -0.015878 3 C -0.342670 4 C -0.342670 5 C -0.015878 6 C -0.342670 7 H 0.145380 8 H 0.115800 9 H 0.115800 10 H 0.147338 11 H 0.145380 12 H 0.147338 13 H 0.145375 14 H 0.147326 15 H 0.147326 16 H 0.145375 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049952 2 C 0.099922 3 C -0.049970 4 C -0.049970 5 C 0.099922 6 C -0.049952 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861741 2 C -0.425114 3 C -0.861592 4 C -0.861591 5 C -0.425114 6 C -0.861741 7 H 0.496332 8 H 0.400145 9 H 0.400145 10 H 0.377845 11 H 0.496331 12 H 0.377845 13 H 0.496299 14 H 0.377827 15 H 0.377827 16 H 0.496299 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012435 2 C -0.024969 3 C 0.012533 4 C 0.012534 5 C -0.024969 6 C 0.012435 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): = 585.5936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0571 Tot= 0.0571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6417 YY= -35.5369 ZZ= -35.4755 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7570 YY= 2.3478 ZZ= 2.4092 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0021 ZZZ= 1.1680 XYY= 0.0000 XXY= 0.0028 XXZ= -2.1738 XZZ= 0.0000 YZZ= -0.0004 YYZ= -1.5917 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3774 YYYY= -312.0507 ZZZZ= -93.7611 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0006 ZZZX= 0.0000 ZZZY= -0.0003 XXYY= -115.8563 XXZZ= -75.5336 YYZZ= -68.7221 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288263197621D+02 E-N=-1.000072164944D+03 KE= 2.325250047688D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.768 0.000 133.372 0.000 -0.016 79.713 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 -0.002440938 0.002084612 0.001171529 2 6 0.009446858 -0.000021389 -0.002246430 3 6 -0.002365229 -0.002065824 0.001175953 4 6 0.002365467 -0.002065656 0.001176544 5 6 -0.009446915 -0.000020783 -0.002246756 6 6 0.002440990 0.002084245 0.001171801 7 1 0.002836275 0.008251056 0.003795200 8 1 0.001047038 0.000000356 0.010239199 9 1 -0.001047003 0.000000316 0.010239175 10 1 -0.000752811 0.001036394 -0.008969118 11 1 -0.002836351 0.008251181 0.003795231 12 1 0.000752766 0.001036448 -0.008969125 13 1 0.002840854 -0.008250755 0.003794141 14 1 0.000742077 -0.001034532 -0.008960502 15 1 -0.000742116 -0.001034535 -0.008961145 16 1 -0.002840962 -0.008251135 0.003794304 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239199 RMS 0.004865815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012495989 RMS 0.002971248 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01563 0.00118 0.00453 0.00491 0.00632 Eigenvalues --- 0.01008 0.01163 0.01267 0.01442 0.01461 Eigenvalues --- 0.01483 0.01623 0.01646 0.01708 0.02330 Eigenvalues --- 0.02359 0.03283 0.04503 0.05585 0.06086 Eigenvalues --- 0.07564 0.07613 0.08222 0.08692 0.08837 Eigenvalues --- 0.09417 0.09542 0.09747 0.28341 0.28819 Eigenvalues --- 0.28957 0.29076 0.29499 0.30025 0.32358 Eigenvalues --- 0.33111 0.37142 0.37920 0.38497 0.38960 Eigenvalues --- 0.40718 0.53891 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R5 R16 1 -0.33742 0.33712 -0.22813 -0.22813 0.22799 R14 D59 D14 D51 D24 1 0.22799 0.13395 -0.13395 0.13391 -0.13391 RFO step: Lambda0=4.614814164D-08 Lambda=-4.51631905D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01741367 RMS(Int)= 0.00008264 Iteration 2 RMS(Cart)= 0.00004951 RMS(Int)= 0.00003202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 0.01250 0.00000 0.02267 0.02267 2.63343 R2 4.04275 -0.00131 0.00000 0.06214 0.06214 4.10489 R3 2.02949 0.00682 0.00000 0.02323 0.02318 2.05268 R4 4.56757 0.00203 0.00000 0.05463 0.05456 4.62213 R5 4.86082 0.00270 0.00000 0.08633 0.08640 4.94722 R6 2.02997 0.00672 0.00000 0.02268 0.02271 2.05268 R7 2.61058 0.01247 0.00000 0.02285 0.02285 2.63342 R8 5.25381 0.00318 0.00000 0.10475 0.10475 5.35856 R9 2.03402 0.01027 0.00000 0.02643 0.02643 2.06046 R10 4.04390 -0.00129 0.00000 0.06102 0.06101 4.10491 R11 2.02948 0.00681 0.00000 0.02324 0.02319 2.05268 R12 2.02998 0.00671 0.00000 0.02267 0.02270 2.05268 R13 4.56812 0.00203 0.00000 0.05413 0.05407 4.62219 R14 4.86146 0.00271 0.00000 0.08569 0.08576 4.94722 R15 2.61057 0.01247 0.00000 0.02285 0.02285 2.63342 R16 4.86146 0.00271 0.00000 0.08569 0.08576 4.94722 R17 4.56812 0.00203 0.00000 0.05413 0.05407 4.62219 R18 2.02998 0.00671 0.00000 0.02267 0.02270 2.05268 R19 2.02948 0.00681 0.00000 0.02324 0.02319 2.05268 R20 2.61076 0.01250 0.00000 0.02267 0.02267 2.63343 R21 2.03402 0.01027 0.00000 0.02643 0.02643 2.06046 R22 4.86082 0.00270 0.00000 0.08633 0.08640 4.94722 R23 2.02997 0.00672 0.00000 0.02268 0.02271 2.05268 R24 2.02949 0.00682 0.00000 0.02323 0.02318 2.05268 R25 4.56757 0.00203 0.00000 0.05463 0.05456 4.62213 A1 1.80486 -0.00026 0.00000 0.00632 0.00627 1.81113 A2 2.08774 0.00087 0.00000 0.00092 0.00089 2.08863 A3 2.00947 0.00049 0.00000 0.00505 0.00499 2.01446 A4 2.02262 0.00064 0.00000 0.00700 0.00698 2.02959 A5 2.07434 0.00048 0.00000 -0.00051 -0.00052 2.07383 A6 1.93949 -0.00013 0.00000 0.00606 0.00600 1.94549 A7 1.34278 -0.00129 0.00000 0.01349 0.01343 1.35621 A8 2.00143 -0.00129 0.00000 -0.00589 -0.00591 1.99552 A9 0.73934 0.00188 0.00000 -0.00478 -0.00476 0.73457 A10 1.13466 -0.00138 0.00000 -0.00615 -0.00612 1.12854 A11 1.77049 0.00004 0.00000 -0.00982 -0.00979 1.76070 A12 2.12397 0.00101 0.00000 0.00441 0.00432 2.12829 A13 1.33673 0.00026 0.00000 -0.00632 -0.00627 1.33046 A14 2.04976 -0.00051 0.00000 -0.00473 -0.00474 2.04502 A15 1.33694 0.00026 0.00000 -0.00652 -0.00648 1.33046 A16 2.04977 -0.00051 0.00000 -0.00474 -0.00474 2.04502 A17 1.73686 -0.00030 0.00000 0.00164 0.00159 1.73844 A18 1.80465 -0.00026 0.00000 0.00652 0.00648 1.81113 A19 2.08786 0.00087 0.00000 0.00080 0.00077 2.08863 A20 2.07449 0.00048 0.00000 -0.00065 -0.00066 2.07383 A21 2.00928 0.00049 0.00000 0.00524 0.00518 2.01446 A22 2.02239 0.00064 0.00000 0.00722 0.00720 2.02959 A23 2.00153 -0.00129 0.00000 -0.00599 -0.00601 1.99552 A24 1.93926 -0.00014 0.00000 0.00628 0.00622 1.94548 A25 1.34258 -0.00129 0.00000 0.01368 0.01362 1.35620 A26 1.13444 -0.00138 0.00000 -0.00591 -0.00588 1.12857 A27 1.77023 0.00003 0.00000 -0.00955 -0.00951 1.76072 A28 0.73926 0.00188 0.00000 -0.00471 -0.00469 0.73457 A29 1.80465 -0.00026 0.00000 0.00652 0.00648 1.81113 A30 2.02239 0.00064 0.00000 0.00722 0.00720 2.02959 A31 2.00928 0.00049 0.00000 0.00524 0.00518 2.01446 A32 2.07449 0.00048 0.00000 -0.00065 -0.00066 2.07383 A33 2.08786 0.00087 0.00000 0.00080 0.00077 2.08863 A34 0.73926 0.00188 0.00000 -0.00471 -0.00469 0.73457 A35 1.77023 0.00003 0.00000 -0.00954 -0.00951 1.76072 A36 1.34258 -0.00129 0.00000 0.01368 0.01362 1.35620 A37 1.13444 -0.00138 0.00000 -0.00591 -0.00588 1.12857 A38 1.93926 -0.00014 0.00000 0.00628 0.00622 1.94548 A39 2.00153 -0.00129 0.00000 -0.00599 -0.00601 1.99552 A40 1.33694 0.00026 0.00000 -0.00652 -0.00648 1.33046 A41 1.33673 0.00026 0.00000 -0.00632 -0.00627 1.33046 A42 1.73686 -0.00030 0.00000 0.00164 0.00159 1.73844 A43 2.12397 0.00101 0.00000 0.00441 0.00432 2.12829 A44 2.04977 -0.00051 0.00000 -0.00474 -0.00474 2.04502 A45 2.04976 -0.00051 0.00000 -0.00473 -0.00474 2.04502 A46 1.80486 -0.00026 0.00000 0.00632 0.00627 1.81113 A47 2.02262 0.00064 0.00000 0.00700 0.00698 2.02959 A48 2.07435 0.00048 0.00000 -0.00051 -0.00052 2.07383 A49 2.08774 0.00087 0.00000 0.00092 0.00089 2.08863 A50 2.00947 0.00049 0.00000 0.00505 0.00499 2.01446 A51 1.77049 0.00004 0.00000 -0.00982 -0.00979 1.76070 A52 1.34278 -0.00129 0.00000 0.01349 0.01343 1.35621 A53 0.73933 0.00188 0.00000 -0.00478 -0.00476 0.73457 A54 2.00143 -0.00129 0.00000 -0.00589 -0.00591 1.99552 A55 1.13466 -0.00138 0.00000 -0.00615 -0.00612 1.12854 A56 1.93949 -0.00013 0.00000 0.00606 0.00600 1.94549 D1 1.12938 -0.00002 0.00000 -0.01596 -0.01596 1.11342 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63851 0.00011 0.00000 0.00034 0.00034 -1.63817 D4 3.07235 0.00018 0.00000 0.00112 0.00111 3.07346 D5 1.94296 0.00020 0.00000 0.01708 0.01708 1.96004 D6 0.30446 0.00031 0.00000 0.01742 0.01742 0.32187 D7 0.69103 -0.00135 0.00000 -0.01714 -0.01716 0.67387 D8 -0.43836 -0.00132 0.00000 -0.00118 -0.00119 -0.43955 D9 -2.07686 -0.00122 0.00000 -0.00084 -0.00085 -2.07772 D10 1.51468 0.00101 0.00000 -0.02006 -0.02007 1.49461 D11 0.38529 0.00103 0.00000 -0.00410 -0.00411 0.38119 D12 -1.25322 0.00114 0.00000 -0.00376 -0.00376 -1.25698 D13 -0.60193 -0.00008 0.00000 -0.01187 -0.01189 -0.61382 D14 -1.73131 -0.00006 0.00000 0.00408 0.00407 -1.72724 D15 2.91337 0.00005 0.00000 0.00442 0.00441 2.91778 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12928 0.00002 0.00000 0.01585 0.01586 -1.11342 D18 -3.07185 -0.00018 0.00000 -0.00160 -0.00159 -3.07344 D19 0.60164 0.00007 0.00000 0.01219 0.01221 0.61384 D20 -0.69103 0.00134 0.00000 0.01713 0.01715 -0.67388 D21 -1.51450 -0.00100 0.00000 0.01988 0.01990 -1.49461 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94257 -0.00020 0.00000 -0.01745 -0.01745 -1.96002 D24 1.73091 0.00005 0.00000 -0.00366 -0.00365 1.72726 D25 0.43825 0.00132 0.00000 0.00128 0.00129 0.43954 D26 -0.38523 -0.00103 0.00000 0.00403 0.00404 -0.38119 D27 1.63861 -0.00011 0.00000 -0.00044 -0.00045 1.63817 D28 -0.30396 -0.00031 0.00000 -0.01789 -0.01789 -0.32185 D29 -2.91366 -0.00006 0.00000 -0.00411 -0.00410 -2.91776 D30 2.07686 0.00121 0.00000 0.00083 0.00085 2.07771 D31 1.25339 -0.00114 0.00000 0.00358 0.00359 1.25698 D32 2.22943 0.00090 0.00000 0.01125 0.01126 2.24069 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02687 0.00045 0.00000 0.00562 0.00562 -2.02125 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.22943 -0.00090 0.00000 -0.01125 -0.01126 -2.24068 D37 2.02689 -0.00045 0.00000 -0.00564 -0.00564 2.02125 D38 -2.02689 0.00045 0.00000 0.00564 0.00564 -2.02125 D39 2.02687 -0.00045 0.00000 -0.00562 -0.00562 2.02125 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12928 -0.00002 0.00000 -0.01585 -0.01586 1.11342 D44 -1.63861 0.00011 0.00000 0.00044 0.00045 -1.63817 D45 0.38523 0.00103 0.00000 -0.00403 -0.00404 0.38119 D46 1.51450 0.00100 0.00000 -0.01988 -0.01990 1.49461 D47 -1.25339 0.00114 0.00000 -0.00358 -0.00359 -1.25698 D48 -0.43825 -0.00132 0.00000 -0.00128 -0.00129 -0.43954 D49 0.69103 -0.00134 0.00000 -0.01713 -0.01715 0.67388 D50 -2.07686 -0.00121 0.00000 -0.00083 -0.00085 -2.07771 D51 -1.73091 -0.00005 0.00000 0.00366 0.00365 -1.72726 D52 -0.60163 -0.00007 0.00000 -0.01219 -0.01221 -0.61384 D53 2.91366 0.00006 0.00000 0.00411 0.00410 2.91776 D54 1.94257 0.00020 0.00000 0.01745 0.01745 1.96002 D55 3.07185 0.00018 0.00000 0.00160 0.00159 3.07344 D56 0.30396 0.00031 0.00000 0.01790 0.01790 0.32185 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38529 -0.00103 0.00000 0.00410 0.00411 -0.38119 D59 1.73131 0.00006 0.00000 -0.00408 -0.00407 1.72724 D60 -1.94296 -0.00020 0.00000 -0.01708 -0.01708 -1.96004 D61 0.43835 0.00132 0.00000 0.00118 0.00120 0.43955 D62 -1.12939 0.00002 0.00000 0.01596 0.01596 -1.11342 D63 -1.51468 -0.00101 0.00000 0.02006 0.02007 -1.49461 D64 0.60193 0.00008 0.00000 0.01188 0.01189 0.61382 D65 -3.07235 -0.00018 0.00000 -0.00112 -0.00111 -3.07346 D66 -0.69103 0.00135 0.00000 0.01714 0.01716 -0.67387 D67 1.63851 -0.00011 0.00000 -0.00034 -0.00034 1.63816 D68 1.25322 -0.00114 0.00000 0.00376 0.00376 1.25698 D69 -2.91337 -0.00005 0.00000 -0.00442 -0.00441 -2.91778 D70 -0.30445 -0.00031 0.00000 -0.01742 -0.01742 -0.32187 D71 2.07686 0.00122 0.00000 0.00084 0.00085 2.07771 Item Value Threshold Converged? Maximum Force 0.012496 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.059973 0.001800 NO RMS Displacement 0.017406 0.001200 NO Predicted change in Energy=-2.433214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086107 1.218483 -0.177051 2 6 0 1.417814 -0.000004 0.412225 3 6 0 1.086113 -1.218486 -0.177053 4 6 0 -1.086114 -1.218486 -0.177053 5 6 0 -1.417814 -0.000003 0.412225 6 6 0 -1.086107 1.218483 -0.177051 7 1 0 1.305995 2.145544 0.344581 8 1 0 1.599753 -0.000005 1.487286 9 1 0 -1.599753 -0.000004 1.487286 10 1 0 -1.105475 1.298853 -1.260132 11 1 0 -1.305994 2.145545 0.344580 12 1 0 1.105476 1.298854 -1.260132 13 1 0 1.305989 -2.145547 0.344586 14 1 0 1.105503 -1.298862 -1.260133 15 1 0 -1.105504 -1.298862 -1.260132 16 1 0 -1.305989 -2.145546 0.344587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393552 0.000000 3 C 2.436969 1.393547 0.000000 4 C 3.264561 2.846331 2.172227 0.000000 5 C 2.846326 2.835627 2.846331 1.393547 0.000000 6 C 2.172214 2.846327 3.264561 2.436969 1.393552 7 H 1.086229 2.149525 3.411327 4.160647 3.468009 8 H 2.125691 1.090347 2.125687 3.386532 3.203352 9 H 3.386528 3.203352 3.386532 2.125687 1.090347 10 H 2.445927 3.294055 3.509005 2.740517 2.140412 11 H 2.617956 3.468009 4.160647 3.411327 2.149525 12 H 1.086232 2.140412 2.740517 3.509006 3.294055 13 H 3.411327 2.149519 1.086229 2.617958 3.468001 14 H 2.740523 2.140409 1.086231 2.445958 3.294077 15 H 3.509024 3.294077 2.445957 1.086231 2.140409 16 H 4.160640 3.468001 2.617958 1.086229 2.149519 6 7 8 9 10 6 C 0.000000 7 H 2.617956 0.000000 8 H 3.386528 2.448561 0.000000 9 H 2.125691 3.788473 3.199506 0.000000 10 H 1.086232 3.017811 4.068612 3.078903 0.000000 11 H 1.086229 2.611989 3.788473 2.448561 1.825431 12 H 2.445927 1.825431 3.078903 4.068612 2.210952 13 H 4.160640 4.291091 2.448552 3.788463 4.500464 14 H 3.509023 3.805159 3.078899 4.068630 3.411239 15 H 2.740523 4.500485 4.068630 3.078899 2.597715 16 H 3.411326 5.023537 3.788462 2.448552 3.805157 11 12 13 14 15 11 H 0.000000 12 H 3.017810 0.000000 13 H 5.023537 3.805157 0.000000 14 H 4.500484 2.597715 1.825430 0.000000 15 H 3.805159 3.411240 3.017829 2.211007 0.000000 16 H 4.291091 4.500464 2.611978 3.017830 1.825430 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 -1.086107 1.218485 0.177265 2 6 0 -1.417814 -0.000002 -0.412011 3 6 0 -1.086113 -1.218484 0.177267 4 6 0 1.086114 -1.218483 0.177266 5 6 0 1.417814 -0.000001 -0.412011 6 6 0 1.086106 1.218486 0.177265 7 1 0 -1.305996 2.145546 -0.344367 8 1 0 -1.599753 -0.000003 -1.487072 9 1 0 1.599753 -0.000001 -1.487072 10 1 0 1.105475 1.298856 1.260346 11 1 0 1.305994 2.145547 -0.344366 12 1 0 -1.105477 1.298856 1.260346 13 1 0 -1.305988 -2.145545 -0.344373 14 1 0 -1.105503 -1.298859 1.260346 15 1 0 1.105504 -1.298859 1.260346 16 1 0 1.305990 -2.145544 -0.344373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511087 3.6425302 2.3134505 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 226.1074180839 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) = -234.542973763 A.U. after 12 cycles Convg = 0.3137D-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 0.000431986 -0.000054825 0.000338427 2 6 0.001518589 0.000002247 -0.000566129 3 6 0.000433241 0.000052238 0.000338315 4 6 -0.000433189 0.000052250 0.000338364 5 6 -0.001518624 0.000002290 -0.000566163 6 6 -0.000431950 -0.000054847 0.000338463 7 1 0.000616826 0.000468646 0.000175294 8 1 -0.000026043 0.000000128 0.000520302 9 1 0.000026049 0.000000123 0.000520303 10 1 -0.000240922 0.000057595 -0.000490342 11 1 -0.000616845 0.000468658 0.000175295 12 1 0.000240911 0.000057594 -0.000490342 13 1 0.000617049 -0.000468551 0.000175015 14 1 0.000239024 -0.000057482 -0.000490892 15 1 -0.000239033 -0.000057483 -0.000490938 16 1 -0.000617070 -0.000468580 0.000175026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518624 RMS 0.000473116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000650240 RMS 0.000172566 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 --- -0.01563 0.00118 0.00460 0.00491 0.00638 Eigenvalues --- 0.01008 0.01163 0.01281 0.01442 0.01461 Eigenvalues --- 0.01483 0.01623 0.01646 0.01706 0.02329 Eigenvalues --- 0.02339 0.03283 0.04502 0.05584 0.06082 Eigenvalues --- 0.07563 0.07613 0.08220 0.08691 0.08836 Eigenvalues --- 0.09416 0.09541 0.09745 0.28340 0.28818 Eigenvalues --- 0.28956 0.29012 0.29445 0.30023 0.32357 Eigenvalues --- 0.33109 0.37141 0.37852 0.38497 0.38958 Eigenvalues --- 0.40715 0.53699 Eigenvectors required to have negative eigenvalues: R2 R10 R16 R14 R22 1 -0.33917 0.33899 0.22867 0.22867 -0.22866 R5 D14 D59 D51 D24 1 -0.22866 -0.13346 0.13346 0.13342 -0.13342 RFO step: Lambda0=5.384727386D-12 Lambda=-1.83140224D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00730866 RMS(Int)= 0.00002733 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00001878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 0.00050 0.00000 0.00020 0.00020 2.63363 R2 4.10489 0.00027 0.00000 0.04556 0.04556 4.15045 R3 2.05268 0.00032 0.00000 0.00157 0.00152 2.05420 R4 4.62213 0.00033 0.00000 0.02985 0.02985 4.65198 R5 4.94722 0.00050 0.00000 0.04983 0.04986 4.99708 R6 2.05268 0.00029 0.00000 0.00142 0.00140 2.05409 R7 2.63342 0.00051 0.00000 0.00022 0.00022 2.63364 R8 5.35856 0.00065 0.00000 0.03155 0.03156 5.39012 R9 2.06046 0.00051 0.00000 0.00173 0.00173 2.06219 R10 4.10491 0.00027 0.00000 0.04555 0.04555 4.15046 R11 2.05268 0.00032 0.00000 0.00157 0.00152 2.05420 R12 2.05268 0.00029 0.00000 0.00142 0.00141 2.05409 R13 4.62219 0.00033 0.00000 0.02981 0.02980 4.65199 R14 4.94722 0.00050 0.00000 0.04984 0.04987 4.99709 R15 2.63342 0.00051 0.00000 0.00022 0.00022 2.63364 R16 4.94722 0.00050 0.00000 0.04984 0.04987 4.99709 R17 4.62219 0.00033 0.00000 0.02981 0.02980 4.65199 R18 2.05268 0.00029 0.00000 0.00142 0.00141 2.05409 R19 2.05268 0.00032 0.00000 0.00157 0.00152 2.05420 R20 2.63343 0.00050 0.00000 0.00020 0.00020 2.63363 R21 2.06046 0.00051 0.00000 0.00173 0.00173 2.06219 R22 4.94722 0.00050 0.00000 0.04983 0.04986 4.99708 R23 2.05268 0.00029 0.00000 0.00142 0.00140 2.05409 R24 2.05268 0.00032 0.00000 0.00157 0.00152 2.05420 R25 4.62213 0.00033 0.00000 0.02985 0.02985 4.65198 A1 1.81113 0.00003 0.00000 -0.00276 -0.00275 1.80838 A2 2.08863 0.00002 0.00000 0.00047 0.00047 2.08910 A3 2.01446 0.00004 0.00000 -0.00396 -0.00395 2.01051 A4 2.02959 0.00005 0.00000 -0.00417 -0.00417 2.02543 A5 2.07383 0.00001 0.00000 0.00120 0.00119 2.07501 A6 1.94549 0.00002 0.00000 0.00300 0.00300 1.94848 A7 1.35621 0.00002 0.00000 0.00891 0.00888 1.36509 A8 1.99552 -0.00005 0.00000 0.00076 0.00075 1.99627 A9 0.73457 0.00003 0.00000 -0.00603 -0.00600 0.72857 A10 1.12854 -0.00006 0.00000 -0.00358 -0.00358 1.12496 A11 1.76070 -0.00004 0.00000 -0.00775 -0.00776 1.75294 A12 2.12829 0.00003 0.00000 0.00411 0.00412 2.13241 A13 1.33046 -0.00003 0.00000 0.00276 0.00275 1.33321 A14 2.04502 -0.00003 0.00000 -0.00054 -0.00056 2.04446 A15 1.33046 -0.00003 0.00000 0.00276 0.00275 1.33322 A16 2.04502 -0.00003 0.00000 -0.00054 -0.00056 2.04446 A17 1.73844 0.00000 0.00000 0.00314 0.00315 1.74159 A18 1.81113 0.00003 0.00000 -0.00276 -0.00275 1.80838 A19 2.08863 0.00002 0.00000 0.00047 0.00047 2.08910 A20 2.07383 0.00001 0.00000 0.00120 0.00118 2.07501 A21 2.01446 0.00004 0.00000 -0.00396 -0.00395 2.01051 A22 2.02959 0.00005 0.00000 -0.00417 -0.00416 2.02542 A23 1.99552 -0.00005 0.00000 0.00077 0.00075 1.99628 A24 1.94548 0.00002 0.00000 0.00301 0.00301 1.94848 A25 1.35620 0.00002 0.00000 0.00892 0.00889 1.36509 A26 1.12857 -0.00006 0.00000 -0.00360 -0.00360 1.12496 A27 1.76072 -0.00004 0.00000 -0.00777 -0.00778 1.75294 A28 0.73457 0.00003 0.00000 -0.00602 -0.00600 0.72857 A29 1.81113 0.00003 0.00000 -0.00276 -0.00275 1.80838 A30 2.02959 0.00005 0.00000 -0.00417 -0.00416 2.02542 A31 2.01446 0.00004 0.00000 -0.00396 -0.00395 2.01051 A32 2.07383 0.00001 0.00000 0.00120 0.00118 2.07501 A33 2.08863 0.00002 0.00000 0.00047 0.00047 2.08910 A34 0.73457 0.00003 0.00000 -0.00602 -0.00600 0.72857 A35 1.76072 -0.00004 0.00000 -0.00777 -0.00778 1.75294 A36 1.35620 0.00002 0.00000 0.00892 0.00889 1.36509 A37 1.12857 -0.00006 0.00000 -0.00360 -0.00360 1.12496 A38 1.94548 0.00002 0.00000 0.00301 0.00301 1.94848 A39 1.99552 -0.00005 0.00000 0.00077 0.00075 1.99628 A40 1.33046 -0.00003 0.00000 0.00276 0.00275 1.33322 A41 1.33046 -0.00003 0.00000 0.00276 0.00275 1.33321 A42 1.73844 0.00000 0.00000 0.00314 0.00315 1.74159 A43 2.12829 0.00004 0.00000 0.00411 0.00412 2.13241 A44 2.04502 -0.00003 0.00000 -0.00054 -0.00056 2.04446 A45 2.04502 -0.00003 0.00000 -0.00054 -0.00056 2.04446 A46 1.81113 0.00003 0.00000 -0.00276 -0.00275 1.80838 A47 2.02959 0.00005 0.00000 -0.00417 -0.00417 2.02543 A48 2.07383 0.00001 0.00000 0.00120 0.00119 2.07501 A49 2.08863 0.00002 0.00000 0.00047 0.00047 2.08910 A50 2.01446 0.00004 0.00000 -0.00396 -0.00395 2.01051 A51 1.76070 -0.00004 0.00000 -0.00775 -0.00776 1.75294 A52 1.35621 0.00002 0.00000 0.00891 0.00888 1.36509 A53 0.73457 0.00003 0.00000 -0.00603 -0.00600 0.72857 A54 1.99552 -0.00005 0.00000 0.00076 0.00075 1.99627 A55 1.12854 -0.00006 0.00000 -0.00358 -0.00358 1.12496 A56 1.94549 0.00002 0.00000 0.00300 0.00300 1.94848 D1 1.11342 -0.00008 0.00000 0.00348 0.00349 1.11691 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63817 0.00001 0.00000 -0.00508 -0.00508 -1.64325 D4 3.07346 0.00000 0.00000 0.00722 0.00723 3.08069 D5 1.96004 0.00008 0.00000 0.00373 0.00374 1.96378 D6 0.32187 0.00008 0.00000 -0.00134 -0.00134 0.32053 D7 0.67387 -0.00012 0.00000 0.00674 0.00673 0.68060 D8 -0.43955 -0.00004 0.00000 0.00325 0.00324 -0.43631 D9 -2.07772 -0.00003 0.00000 -0.00182 -0.00184 -2.07956 D10 1.49461 -0.00006 0.00000 -0.00179 -0.00174 1.49286 D11 0.38119 0.00002 0.00000 -0.00528 -0.00523 0.37596 D12 -1.25698 0.00002 0.00000 -0.01035 -0.01031 -1.26729 D13 -0.61382 -0.00006 0.00000 0.01231 0.01231 -0.60151 D14 -1.72724 0.00001 0.00000 0.00883 0.00882 -1.71842 D15 2.91778 0.00002 0.00000 0.00375 0.00374 2.92152 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11342 0.00008 0.00000 -0.00348 -0.00349 -1.11691 D18 -3.07344 0.00000 0.00000 -0.00724 -0.00725 -3.08069 D19 0.61384 0.00006 0.00000 -0.01234 -0.01233 0.60151 D20 -0.67388 0.00012 0.00000 -0.00673 -0.00672 -0.68060 D21 -1.49461 0.00006 0.00000 0.00179 0.00174 -1.49286 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96002 -0.00008 0.00000 -0.00375 -0.00376 -1.96378 D24 1.72726 -0.00001 0.00000 -0.00885 -0.00884 1.71842 D25 0.43954 0.00004 0.00000 -0.00325 -0.00323 0.43631 D26 -0.38119 -0.00002 0.00000 0.00528 0.00523 -0.37596 D27 1.63817 -0.00001 0.00000 0.00508 0.00508 1.64325 D28 -0.32185 -0.00008 0.00000 0.00133 0.00132 -0.32053 D29 -2.91776 -0.00002 0.00000 -0.00377 -0.00376 -2.92152 D30 2.07771 0.00003 0.00000 0.00183 0.00185 2.07956 D31 1.25698 -0.00002 0.00000 0.01035 0.01032 1.26729 D32 2.24069 0.00007 0.00000 0.00192 0.00194 2.24263 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02125 0.00003 0.00000 0.00096 0.00097 -2.02028 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24068 -0.00007 0.00000 -0.00192 -0.00194 -2.24263 D37 2.02125 -0.00003 0.00000 -0.00096 -0.00097 2.02028 D38 -2.02125 0.00003 0.00000 0.00096 0.00097 -2.02028 D39 2.02125 -0.00003 0.00000 -0.00096 -0.00097 2.02028 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11342 -0.00008 0.00000 0.00348 0.00349 1.11691 D44 -1.63817 0.00001 0.00000 -0.00508 -0.00508 -1.64325 D45 0.38119 0.00002 0.00000 -0.00528 -0.00523 0.37596 D46 1.49461 -0.00006 0.00000 -0.00179 -0.00174 1.49286 D47 -1.25698 0.00002 0.00000 -0.01035 -0.01031 -1.26729 D48 -0.43954 -0.00004 0.00000 0.00325 0.00323 -0.43631 D49 0.67388 -0.00012 0.00000 0.00673 0.00672 0.68060 D50 -2.07771 -0.00003 0.00000 -0.00183 -0.00185 -2.07956 D51 -1.72726 0.00001 0.00000 0.00885 0.00884 -1.71842 D52 -0.61384 -0.00006 0.00000 0.01234 0.01233 -0.60151 D53 2.91776 0.00002 0.00000 0.00378 0.00376 2.92152 D54 1.96002 0.00008 0.00000 0.00375 0.00376 1.96378 D55 3.07344 0.00000 0.00000 0.00724 0.00725 3.08069 D56 0.32185 0.00008 0.00000 -0.00132 -0.00132 0.32053 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38119 -0.00002 0.00000 0.00528 0.00523 -0.37596 D59 1.72724 -0.00001 0.00000 -0.00883 -0.00882 1.71842 D60 -1.96004 -0.00008 0.00000 -0.00373 -0.00374 -1.96378 D61 0.43955 0.00004 0.00000 -0.00325 -0.00324 0.43631 D62 -1.11342 0.00008 0.00000 -0.00348 -0.00349 -1.11691 D63 -1.49461 0.00006 0.00000 0.00179 0.00174 -1.49286 D64 0.61382 0.00006 0.00000 -0.01231 -0.01231 0.60151 D65 -3.07346 0.00000 0.00000 -0.00722 -0.00723 -3.08069 D66 -0.67387 0.00012 0.00000 -0.00674 -0.00673 -0.68060 D67 1.63816 -0.00001 0.00000 0.00508 0.00508 1.64325 D68 1.25698 -0.00002 0.00000 0.01035 0.01031 1.26729 D69 -2.91778 -0.00002 0.00000 -0.00375 -0.00374 -2.92152 D70 -0.32187 -0.00008 0.00000 0.00134 0.00134 -0.32053 D71 2.07771 0.00003 0.00000 0.00182 0.00184 2.07956 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.031899 0.001800 NO RMS Displacement 0.007312 0.001200 NO Predicted change in Energy=-9.357515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098163 1.219968 -0.176597 2 6 0 1.426165 -0.000002 0.411938 3 6 0 1.098165 -1.219975 -0.176597 4 6 0 -1.098165 -1.219974 -0.176597 5 6 0 -1.426165 -0.000001 0.411938 6 6 0 -1.098162 1.219969 -0.176597 7 1 0 1.322866 2.147038 0.344647 8 1 0 1.611642 -0.000001 1.487321 9 1 0 -1.611642 -0.000001 1.487321 10 1 0 -1.110618 1.300318 -1.260526 11 1 0 -1.322866 2.147039 0.344647 12 1 0 1.110618 1.300317 -1.260527 13 1 0 1.322869 -2.147044 0.344651 14 1 0 1.110621 -1.300325 -1.260527 15 1 0 -1.110621 -1.300324 -1.260527 16 1 0 -1.322870 -2.147043 0.344651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393659 0.000000 3 C 2.439943 1.393661 0.000000 4 C 3.282861 2.864777 2.196331 0.000000 5 C 2.864773 2.852329 2.864777 1.393661 0.000000 6 C 2.196325 2.864773 3.282861 2.439943 1.393659 7 H 1.087035 2.150576 3.414522 4.179697 3.488764 8 H 2.126173 1.091262 2.126175 3.405880 3.222533 9 H 3.405876 3.222533 3.405880 2.126175 1.091262 10 H 2.461721 3.305031 3.522144 2.743525 2.141853 11 H 2.644340 3.488764 4.179697 3.414522 2.150576 12 H 1.086975 2.141853 2.743525 3.522144 3.305031 13 H 3.414522 2.150578 1.087036 2.644346 3.488768 14 H 2.743527 2.141856 1.086976 2.461727 3.305036 15 H 3.522145 3.305036 2.461727 1.086976 2.141856 16 H 4.179697 3.488768 2.644346 1.087036 2.150578 6 7 8 9 10 6 C 0.000000 7 H 2.644340 0.000000 8 H 3.405876 2.449260 0.000000 9 H 2.126173 3.811407 3.223285 0.000000 10 H 1.086975 3.035682 4.080710 3.080994 0.000000 11 H 1.087035 2.645732 3.811407 2.449260 1.827175 12 H 2.461721 1.827175 3.080994 4.080710 2.221236 13 H 4.179697 4.294082 2.449261 3.811410 4.514726 14 H 3.522145 3.808667 3.080996 4.080715 3.420123 15 H 2.743527 4.514727 4.080715 3.080996 2.600642 16 H 3.414522 5.043714 3.811410 2.449261 3.808667 11 12 13 14 15 11 H 0.000000 12 H 3.035682 0.000000 13 H 5.043714 3.808667 0.000000 14 H 4.514727 2.600642 1.827178 0.000000 15 H 3.808667 3.420123 3.035689 2.221243 0.000000 16 H 4.294082 4.514726 2.645738 3.035689 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 -1.098162 1.219971 0.176946 2 6 0 -1.426165 0.000001 -0.411589 3 6 0 -1.098165 -1.219972 0.176946 4 6 0 1.098165 -1.219972 0.176946 5 6 0 1.426165 0.000001 -0.411589 6 6 0 1.098162 1.219971 0.176946 7 1 0 -1.322866 2.147041 -0.344298 8 1 0 -1.611642 0.000002 -1.486972 9 1 0 1.611642 0.000002 -1.486972 10 1 0 1.110618 1.300320 1.260876 11 1 0 1.322866 2.147041 -0.344298 12 1 0 -1.110618 1.300320 1.260876 13 1 0 -1.322869 -2.147041 -0.344302 14 1 0 -1.110621 -1.300322 1.260876 15 1 0 1.110621 -1.300322 1.260877 16 1 0 1.322869 -2.147041 -0.344302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430461 3.5875535 2.2888215 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 225.3757903974 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) = -234.543084919 A.U. after 11 cycles Convg = 0.4389D-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 0.000250735 -0.000090236 0.000021000 2 6 0.000182502 -0.000001869 -0.000052264 3 6 0.000251044 0.000091668 0.000022061 4 6 -0.000251037 0.000091668 0.000022057 5 6 -0.000182509 -0.000001875 -0.000052263 6 6 -0.000250728 -0.000090225 0.000021000 7 1 0.000098904 -0.000020684 -0.000013129 8 1 -0.000020500 -0.000000076 -0.000085446 9 1 0.000020500 -0.000000078 -0.000085445 10 1 -0.000054139 -0.000004157 0.000060439 11 1 -0.000098907 -0.000020683 -0.000013131 12 1 0.000054138 -0.000004156 0.000060440 13 1 0.000098793 0.000021233 -0.000013643 14 1 0.000054073 0.000004117 0.000060980 15 1 -0.000054074 0.000004116 0.000060990 16 1 -0.000098795 0.000021236 -0.000013645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251044 RMS 0.000095996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127504 RMS 0.000037882 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 --- -0.01563 0.00118 0.00379 0.00491 0.00631 Eigenvalues --- 0.01008 0.01163 0.01257 0.01442 0.01461 Eigenvalues --- 0.01483 0.01623 0.01646 0.01658 0.02295 Eigenvalues --- 0.02329 0.03283 0.04502 0.05585 0.06081 Eigenvalues --- 0.07563 0.07612 0.08220 0.08691 0.08836 Eigenvalues --- 0.09416 0.09541 0.09744 0.28339 0.28816 Eigenvalues --- 0.28954 0.29010 0.29435 0.30021 0.32355 Eigenvalues --- 0.33107 0.37140 0.37847 0.38497 0.38956 Eigenvalues --- 0.40713 0.53657 Eigenvectors required to have negative eigenvalues: R2 R10 R16 R14 R22 1 0.33922 -0.33908 -0.22913 -0.22913 0.22909 R5 D14 D59 D51 D24 1 0.22909 0.13353 -0.13353 -0.13350 0.13350 RFO step: Lambda0=2.247334263D-12 Lambda=-1.53362749D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245803 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00013 0.00000 -0.00077 -0.00077 2.63286 R2 4.15045 0.00012 0.00000 0.01858 0.01858 4.16903 R3 2.05420 -0.00004 0.00000 -0.00010 -0.00010 2.05410 R4 4.65198 0.00006 0.00000 0.01197 0.01197 4.66395 R5 4.99708 0.00009 0.00000 0.01755 0.01756 5.01464 R6 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R7 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R8 5.39012 0.00013 0.00000 0.00829 0.00830 5.39842 R9 2.06219 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R10 4.15046 0.00012 0.00000 0.01857 0.01857 4.16903 R11 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05410 R12 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R13 4.65199 0.00006 0.00000 0.01196 0.01196 4.66395 R14 4.99709 0.00009 0.00000 0.01755 0.01755 5.01464 R15 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R16 4.99709 0.00009 0.00000 0.01755 0.01755 5.01464 R17 4.65199 0.00006 0.00000 0.01196 0.01196 4.66395 R18 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R19 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05410 R20 2.63363 -0.00013 0.00000 -0.00077 -0.00077 2.63286 R21 2.06219 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R22 4.99708 0.00009 0.00000 0.01755 0.01756 5.01464 R23 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R24 2.05420 -0.00004 0.00000 -0.00010 -0.00010 2.05410 R25 4.65198 0.00006 0.00000 0.01197 0.01197 4.66395 A1 1.80838 0.00001 0.00000 -0.00194 -0.00194 1.80644 A2 2.08910 -0.00001 0.00000 0.00048 0.00048 2.08958 A3 2.01051 0.00000 0.00000 -0.00229 -0.00229 2.00823 A4 2.02543 0.00000 0.00000 -0.00259 -0.00258 2.02284 A5 2.07501 0.00000 0.00000 0.00084 0.00084 2.07585 A6 1.94848 0.00000 0.00000 0.00004 0.00004 1.94852 A7 1.36509 0.00002 0.00000 0.00196 0.00195 1.36704 A8 1.99627 0.00001 0.00000 0.00080 0.00080 1.99707 A9 0.72857 -0.00003 0.00000 -0.00230 -0.00230 0.72627 A10 1.12496 0.00001 0.00000 -0.00121 -0.00121 1.12375 A11 1.75294 -0.00001 0.00000 -0.00286 -0.00286 1.75008 A12 2.13241 -0.00002 0.00000 0.00156 0.00156 2.13397 A13 1.33321 -0.00001 0.00000 0.00194 0.00194 1.33515 A14 2.04446 0.00001 0.00000 0.00010 0.00009 2.04456 A15 1.33322 -0.00001 0.00000 0.00194 0.00194 1.33515 A16 2.04446 0.00001 0.00000 0.00010 0.00009 2.04456 A17 1.74159 0.00001 0.00000 0.00091 0.00091 1.74251 A18 1.80838 0.00001 0.00000 -0.00194 -0.00194 1.80644 A19 2.08910 -0.00001 0.00000 0.00049 0.00048 2.08958 A20 2.07501 0.00000 0.00000 0.00084 0.00084 2.07585 A21 2.01051 0.00000 0.00000 -0.00229 -0.00229 2.00822 A22 2.02542 0.00000 0.00000 -0.00258 -0.00258 2.02284 A23 1.99628 0.00001 0.00000 0.00080 0.00080 1.99707 A24 1.94848 0.00000 0.00000 0.00004 0.00004 1.94852 A25 1.36509 0.00002 0.00000 0.00196 0.00195 1.36704 A26 1.12496 0.00001 0.00000 -0.00121 -0.00121 1.12375 A27 1.75294 -0.00001 0.00000 -0.00286 -0.00286 1.75008 A28 0.72857 -0.00003 0.00000 -0.00230 -0.00230 0.72627 A29 1.80838 0.00001 0.00000 -0.00194 -0.00194 1.80644 A30 2.02542 0.00000 0.00000 -0.00258 -0.00258 2.02284 A31 2.01051 0.00000 0.00000 -0.00229 -0.00229 2.00822 A32 2.07501 0.00000 0.00000 0.00084 0.00084 2.07585 A33 2.08910 -0.00001 0.00000 0.00049 0.00048 2.08958 A34 0.72857 -0.00003 0.00000 -0.00230 -0.00230 0.72627 A35 1.75294 -0.00001 0.00000 -0.00286 -0.00286 1.75008 A36 1.36509 0.00002 0.00000 0.00196 0.00195 1.36704 A37 1.12496 0.00001 0.00000 -0.00121 -0.00121 1.12375 A38 1.94848 0.00000 0.00000 0.00004 0.00004 1.94852 A39 1.99628 0.00001 0.00000 0.00080 0.00080 1.99707 A40 1.33322 -0.00001 0.00000 0.00194 0.00194 1.33515 A41 1.33321 -0.00001 0.00000 0.00194 0.00194 1.33515 A42 1.74159 0.00001 0.00000 0.00091 0.00091 1.74251 A43 2.13241 -0.00002 0.00000 0.00156 0.00156 2.13397 A44 2.04446 0.00001 0.00000 0.00010 0.00009 2.04456 A45 2.04446 0.00001 0.00000 0.00010 0.00009 2.04456 A46 1.80838 0.00001 0.00000 -0.00194 -0.00194 1.80644 A47 2.02543 0.00000 0.00000 -0.00259 -0.00258 2.02284 A48 2.07501 0.00000 0.00000 0.00084 0.00084 2.07585 A49 2.08910 -0.00001 0.00000 0.00048 0.00048 2.08958 A50 2.01051 0.00000 0.00000 -0.00229 -0.00229 2.00823 A51 1.75294 -0.00001 0.00000 -0.00286 -0.00286 1.75008 A52 1.36509 0.00002 0.00000 0.00196 0.00195 1.36704 A53 0.72857 -0.00003 0.00000 -0.00230 -0.00230 0.72627 A54 1.99627 0.00001 0.00000 0.00080 0.00080 1.99707 A55 1.12496 0.00001 0.00000 -0.00121 -0.00121 1.12375 A56 1.94848 0.00000 0.00000 0.00004 0.00004 1.94852 D1 1.11691 -0.00002 0.00000 0.00323 0.00323 1.12014 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64325 0.00000 0.00000 -0.00199 -0.00199 -1.64524 D4 3.08069 -0.00001 0.00000 0.00253 0.00253 3.08322 D5 1.96378 0.00001 0.00000 -0.00070 -0.00070 1.96309 D6 0.32053 0.00001 0.00000 -0.00268 -0.00268 0.31785 D7 0.68060 0.00000 0.00000 0.00493 0.00493 0.68553 D8 -0.43631 0.00002 0.00000 0.00170 0.00170 -0.43461 D9 -2.07956 0.00002 0.00000 -0.00028 -0.00029 -2.07985 D10 1.49286 -0.00003 0.00000 0.00133 0.00134 1.49420 D11 0.37596 -0.00001 0.00000 -0.00190 -0.00189 0.37407 D12 -1.26729 -0.00002 0.00000 -0.00388 -0.00388 -1.27117 D13 -0.60151 -0.00001 0.00000 0.00709 0.00709 -0.59442 D14 -1.71842 0.00001 0.00000 0.00386 0.00386 -1.71456 D15 2.92152 0.00000 0.00000 0.00187 0.00187 2.92339 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11691 0.00002 0.00000 -0.00323 -0.00323 -1.12014 D18 -3.08069 0.00001 0.00000 -0.00253 -0.00253 -3.08322 D19 0.60151 0.00001 0.00000 -0.00709 -0.00709 0.59442 D20 -0.68060 0.00000 0.00000 -0.00493 -0.00493 -0.68553 D21 -1.49286 0.00003 0.00000 -0.00133 -0.00134 -1.49420 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96378 -0.00001 0.00000 0.00070 0.00070 -1.96308 D24 1.71842 -0.00001 0.00000 -0.00386 -0.00386 1.71456 D25 0.43631 -0.00002 0.00000 -0.00170 -0.00170 0.43461 D26 -0.37596 0.00001 0.00000 0.00190 0.00189 -0.37407 D27 1.64325 0.00000 0.00000 0.00198 0.00199 1.64524 D28 -0.32053 -0.00001 0.00000 0.00268 0.00268 -0.31785 D29 -2.92152 0.00000 0.00000 -0.00187 -0.00187 -2.92339 D30 2.07956 -0.00002 0.00000 0.00028 0.00029 2.07985 D31 1.26729 0.00002 0.00000 0.00388 0.00388 1.27117 D32 2.24263 -0.00001 0.00000 -0.00015 -0.00015 2.24248 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02028 0.00000 0.00000 -0.00008 -0.00007 -2.02035 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24263 0.00001 0.00000 0.00015 0.00015 -2.24248 D37 2.02028 0.00000 0.00000 0.00008 0.00007 2.02035 D38 -2.02028 0.00000 0.00000 -0.00008 -0.00007 -2.02035 D39 2.02028 0.00000 0.00000 0.00008 0.00007 2.02035 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11691 -0.00002 0.00000 0.00323 0.00323 1.12014 D44 -1.64325 0.00000 0.00000 -0.00198 -0.00199 -1.64524 D45 0.37596 -0.00001 0.00000 -0.00190 -0.00189 0.37407 D46 1.49286 -0.00003 0.00000 0.00133 0.00134 1.49420 D47 -1.26729 -0.00002 0.00000 -0.00388 -0.00388 -1.27117 D48 -0.43631 0.00002 0.00000 0.00170 0.00170 -0.43461 D49 0.68060 0.00000 0.00000 0.00493 0.00493 0.68553 D50 -2.07956 0.00002 0.00000 -0.00028 -0.00029 -2.07985 D51 -1.71842 0.00001 0.00000 0.00386 0.00386 -1.71456 D52 -0.60151 -0.00001 0.00000 0.00709 0.00709 -0.59442 D53 2.92152 0.00000 0.00000 0.00187 0.00187 2.92339 D54 1.96378 0.00001 0.00000 -0.00070 -0.00070 1.96308 D55 3.08069 -0.00001 0.00000 0.00253 0.00253 3.08322 D56 0.32053 0.00001 0.00000 -0.00268 -0.00268 0.31785 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37596 0.00001 0.00000 0.00190 0.00189 -0.37407 D59 1.71842 -0.00001 0.00000 -0.00386 -0.00386 1.71456 D60 -1.96378 -0.00001 0.00000 0.00070 0.00070 -1.96309 D61 0.43631 -0.00002 0.00000 -0.00170 -0.00170 0.43461 D62 -1.11691 0.00002 0.00000 -0.00323 -0.00323 -1.12014 D63 -1.49286 0.00003 0.00000 -0.00133 -0.00134 -1.49420 D64 0.60151 0.00001 0.00000 -0.00709 -0.00709 0.59442 D65 -3.08069 0.00001 0.00000 -0.00253 -0.00253 -3.08322 D66 -0.68060 0.00000 0.00000 -0.00493 -0.00493 -0.68553 D67 1.64325 0.00000 0.00000 0.00199 0.00199 1.64524 D68 1.26729 0.00002 0.00000 0.00388 0.00388 1.27117 D69 -2.92152 0.00000 0.00000 -0.00187 -0.00187 -2.92339 D70 -0.32053 -0.00001 0.00000 0.00268 0.00268 -0.31785 D71 2.07956 -0.00002 0.00000 0.00028 0.00029 2.07985 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009993 0.001800 NO RMS Displacement 0.002459 0.001200 NO Predicted change in Energy=-7.693779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103078 1.220135 -0.176625 2 6 0 1.428360 -0.000002 0.412102 3 6 0 1.103079 -1.220140 -0.176624 4 6 0 -1.103079 -1.220140 -0.176624 5 6 0 -1.428360 -0.000002 0.412102 6 6 0 -1.103078 1.220135 -0.176625 7 1 0 1.328154 2.147059 0.344604 8 1 0 1.614802 -0.000002 1.487207 9 1 0 -1.614802 -0.000001 1.487207 10 1 0 -1.112804 1.300252 -1.260482 11 1 0 -1.328154 2.147059 0.344604 12 1 0 1.112804 1.300252 -1.260481 13 1 0 1.328154 -2.147064 0.344607 14 1 0 1.112805 -1.300259 -1.260481 15 1 0 -1.112805 -1.300259 -1.260480 16 1 0 -1.328155 -2.147063 0.344607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.440275 1.393249 0.000000 4 C 3.289692 2.871153 2.206158 0.000000 5 C 2.871152 2.856720 2.871153 1.393249 0.000000 6 C 2.206156 2.871152 3.289691 2.440275 1.393249 7 H 1.086981 2.150458 3.414728 4.185762 3.494681 8 H 2.125778 1.091151 2.125778 3.412323 3.227489 9 H 3.412322 3.227489 3.412323 2.125778 1.091151 10 H 2.468055 3.308431 3.526651 2.743578 2.141909 11 H 2.653631 3.494681 4.185762 3.414728 2.150458 12 H 1.086857 2.141909 2.743578 3.526651 3.308431 13 H 3.414728 2.150458 1.086981 2.653632 3.494682 14 H 2.743578 2.141910 1.086857 2.468057 3.308432 15 H 3.526651 3.308432 2.468057 1.086857 2.141910 16 H 4.185761 3.494682 2.653632 1.086981 2.150458 6 7 8 9 10 6 C 0.000000 7 H 2.653631 0.000000 8 H 3.412322 2.448995 0.000000 9 H 2.125778 3.817905 3.229605 0.000000 10 H 1.086857 3.041654 4.084151 3.080983 0.000000 11 H 1.086981 2.656308 3.817905 2.448995 1.827500 12 H 2.468055 1.827500 3.080983 4.084151 2.225608 13 H 4.185761 4.294122 2.448995 3.817906 4.518692 14 H 3.526650 3.808763 3.080983 4.084152 3.422863 15 H 2.743579 4.518692 4.084152 3.080983 2.600511 16 H 3.414728 5.049303 3.817906 2.448995 3.808762 11 12 13 14 15 11 H 0.000000 12 H 3.041654 0.000000 13 H 5.049303 3.808763 0.000000 14 H 4.518692 2.600511 1.827501 0.000000 15 H 3.808763 3.422864 3.041655 2.225610 0.000000 16 H 4.294122 4.518692 2.656309 3.041655 1.827501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103078 1.220137 0.176998 2 6 0 -1.428360 0.000000 -0.411729 3 6 0 -1.103079 -1.220138 0.176997 4 6 0 1.103079 -1.220138 0.176997 5 6 0 1.428360 0.000001 -0.411729 6 6 0 1.103078 1.220137 0.176998 7 1 0 -1.328154 2.147061 -0.344231 8 1 0 -1.614802 0.000001 -1.486834 9 1 0 1.614802 0.000001 -1.486834 10 1 0 1.112804 1.300255 1.260855 11 1 0 1.328154 2.147061 -0.344231 12 1 0 -1.112804 1.300255 1.260854 13 1 0 -1.328154 -2.147061 -0.344234 14 1 0 -1.112805 -1.300256 1.260854 15 1 0 1.112805 -1.300257 1.260853 16 1 0 1.328155 -2.147061 -0.344234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422060 3.5680827 2.2807088 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 225.1566596948 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) = -234.543093039 A.U. after 8 cycles Convg = 0.9296D-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 0.000010583 -0.000007776 -0.000009347 2 6 0.000015509 -0.000000472 0.000017932 3 6 0.000010743 0.000008196 -0.000009172 4 6 -0.000010743 0.000008194 -0.000009175 5 6 -0.000015510 -0.000000473 0.000017933 6 6 -0.000010582 -0.000007776 -0.000009347 7 1 0.000008480 -0.000002089 0.000000386 8 1 -0.000002346 -0.000000009 -0.000016736 9 1 0.000002346 -0.000000009 -0.000016736 10 1 -0.000006381 -0.000001195 0.000008241 11 1 -0.000008481 -0.000002090 0.000000387 12 1 0.000006382 -0.000001197 0.000008241 13 1 0.000008498 0.000002147 0.000000345 14 1 0.000006358 0.000001200 0.000008352 15 1 -0.000006358 0.000001201 0.000008354 16 1 -0.000008498 0.000002148 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017933 RMS 0.000008538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016891 RMS 0.000003559 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 --- -0.01563 0.00118 0.00364 0.00491 0.00631 Eigenvalues --- 0.01008 0.01163 0.01255 0.01442 0.01461 Eigenvalues --- 0.01483 0.01623 0.01646 0.01655 0.02301 Eigenvalues --- 0.02329 0.03283 0.04502 0.05585 0.06080 Eigenvalues --- 0.07563 0.07612 0.08219 0.08691 0.08836 Eigenvalues --- 0.09416 0.09541 0.09742 0.28338 0.28815 Eigenvalues --- 0.28952 0.29002 0.29420 0.30020 0.32354 Eigenvalues --- 0.33105 0.37139 0.37835 0.38497 0.38956 Eigenvalues --- 0.40712 0.53627 Eigenvectors required to have negative eigenvalues: R2 R10 R16 R14 R22 1 0.33912 -0.33903 -0.22929 -0.22929 0.22920 R5 D14 D59 D51 D24 1 0.22920 0.13362 -0.13362 -0.13359 0.13359 RFO step: Lambda0=5.597518976D-13 Lambda=-6.85410101D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016889 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 -0.00004 -0.00004 2.63281 R2 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 R5 5.01464 0.00001 0.00000 0.00117 0.00117 5.01580 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R8 5.39842 0.00001 0.00000 0.00053 0.00053 5.39895 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R10 4.16903 0.00001 0.00000 0.00117 0.00117 4.17021 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 R14 5.01464 0.00001 0.00000 0.00116 0.00116 5.01580 R15 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R16 5.01464 0.00001 0.00000 0.00116 0.00116 5.01580 R17 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 R18 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R19 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R22 5.01464 0.00001 0.00000 0.00117 0.00117 5.01580 R23 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R24 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R25 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 A1 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.00823 0.00000 0.00000 -0.00015 -0.00015 2.00807 A4 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A5 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A6 1.94852 0.00000 0.00000 0.00003 0.00003 1.94856 A7 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A9 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A10 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A11 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A12 2.13397 0.00000 0.00000 0.00004 0.00004 2.13402 A13 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A14 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A16 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A17 1.74251 0.00000 0.00000 0.00006 0.00006 1.74256 A18 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A19 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A21 2.00822 0.00000 0.00000 -0.00015 -0.00015 2.00807 A22 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A23 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A24 1.94852 0.00000 0.00000 0.00003 0.00003 1.94856 A25 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A26 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A27 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A28 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A29 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A30 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A31 2.00822 0.00000 0.00000 -0.00015 -0.00015 2.00807 A32 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A35 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A36 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A37 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A38 1.94852 0.00000 0.00000 0.00003 0.00003 1.94856 A39 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A40 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A41 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A42 1.74251 0.00000 0.00000 0.00006 0.00006 1.74256 A43 2.13397 0.00000 0.00000 0.00004 0.00004 2.13402 A44 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A45 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A47 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A48 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A49 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A50 2.00823 0.00000 0.00000 -0.00015 -0.00015 2.00807 A51 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A52 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A53 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A54 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A55 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A56 1.94852 0.00000 0.00000 0.00003 0.00003 1.94856 D1 1.12014 0.00000 0.00000 0.00023 0.00023 1.12037 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64524 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D4 3.08322 0.00000 0.00000 0.00022 0.00022 3.08344 D5 1.96309 0.00000 0.00000 -0.00002 -0.00002 1.96307 D6 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D7 0.68553 0.00000 0.00000 0.00035 0.00035 0.68588 D8 -0.43461 0.00000 0.00000 0.00012 0.00012 -0.43449 D9 -2.07985 0.00000 0.00000 0.00000 0.00000 -2.07984 D10 1.49420 0.00000 0.00000 0.00011 0.00011 1.49432 D11 0.37407 0.00000 0.00000 -0.00012 -0.00012 0.37394 D12 -1.27117 0.00000 0.00000 -0.00024 -0.00024 -1.27141 D13 -0.59442 0.00000 0.00000 0.00043 0.00043 -0.59399 D14 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D15 2.92339 0.00000 0.00000 0.00008 0.00008 2.92347 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12014 0.00000 0.00000 -0.00023 -0.00023 -1.12037 D18 -3.08322 0.00000 0.00000 -0.00022 -0.00022 -3.08344 D19 0.59442 0.00000 0.00000 -0.00043 -0.00043 0.59399 D20 -0.68553 0.00000 0.00000 -0.00035 -0.00035 -0.68588 D21 -1.49420 0.00000 0.00000 -0.00011 -0.00011 -1.49432 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96308 0.00000 0.00000 0.00002 0.00002 -1.96307 D24 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D25 0.43461 0.00000 0.00000 -0.00012 -0.00012 0.43449 D26 -0.37407 0.00000 0.00000 0.00012 0.00012 -0.37394 D27 1.64524 0.00000 0.00000 0.00012 0.00012 1.64535 D28 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D29 -2.92339 0.00000 0.00000 -0.00008 -0.00008 -2.92347 D30 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 D31 1.27117 0.00000 0.00000 0.00024 0.00024 1.27141 D32 2.24248 0.00000 0.00000 -0.00007 -0.00007 2.24241 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02035 0.00000 0.00000 -0.00004 -0.00004 -2.02039 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24248 0.00000 0.00000 0.00007 0.00007 -2.24241 D37 2.02035 0.00000 0.00000 0.00004 0.00004 2.02039 D38 -2.02035 0.00000 0.00000 -0.00004 -0.00004 -2.02039 D39 2.02035 0.00000 0.00000 0.00004 0.00004 2.02039 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12014 0.00000 0.00000 0.00024 0.00024 1.12037 D44 -1.64524 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D45 0.37407 0.00000 0.00000 -0.00012 -0.00012 0.37394 D46 1.49420 0.00000 0.00000 0.00011 0.00011 1.49432 D47 -1.27117 0.00000 0.00000 -0.00024 -0.00024 -1.27141 D48 -0.43461 0.00000 0.00000 0.00012 0.00012 -0.43449 D49 0.68553 0.00000 0.00000 0.00035 0.00035 0.68588 D50 -2.07985 0.00000 0.00000 0.00000 0.00000 -2.07984 D51 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D52 -0.59442 0.00000 0.00000 0.00043 0.00043 -0.59399 D53 2.92339 0.00000 0.00000 0.00008 0.00008 2.92347 D54 1.96308 0.00000 0.00000 -0.00002 -0.00002 1.96307 D55 3.08322 0.00000 0.00000 0.00022 0.00022 3.08344 D56 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37407 0.00000 0.00000 0.00012 0.00012 -0.37394 D59 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D60 -1.96309 0.00000 0.00000 0.00002 0.00002 -1.96307 D61 0.43461 0.00000 0.00000 -0.00012 -0.00012 0.43449 D62 -1.12014 0.00000 0.00000 -0.00023 -0.00023 -1.12037 D63 -1.49420 0.00000 0.00000 -0.00011 -0.00011 -1.49432 D64 0.59442 0.00000 0.00000 -0.00043 -0.00043 0.59399 D65 -3.08322 0.00000 0.00000 -0.00022 -0.00022 -3.08344 D66 -0.68553 0.00000 0.00000 -0.00035 -0.00035 -0.68588 D67 1.64524 0.00000 0.00000 0.00012 0.00012 1.64535 D68 1.27117 0.00000 0.00000 0.00024 0.00024 1.27141 D69 -2.92339 0.00000 0.00000 -0.00008 -0.00008 -2.92347 D70 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D71 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.427024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6536 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6536 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6536 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6536 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4681 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5015 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0628 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.9003 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9376 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6422 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3258 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.612 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3864 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2724 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2677 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4985 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1444 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4986 -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) 103.5014 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9376 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0628 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.9003 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4238 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6422 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3258 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3864 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2724 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.612 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.5014 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.9003 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0628 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9376 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.612 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2724 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3258 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3864 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6422 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4238 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.4986 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.4985 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8383 -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) 103.5015 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.9003 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9376 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0628 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.2724 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3258 -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) 64.3864 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6422 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1792 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.265 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6557 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4765 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2115 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2778 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.9014 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1664 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6116 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4324 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8326 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0578 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.237 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.498 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1792 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6557 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0577 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2778 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6116 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4765 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2369 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.9014 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4324 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2651 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2114 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.498 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1664 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8327 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4846 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7577 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4846 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7577 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7577 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7577 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1792 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2651 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4324 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6116 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8327 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9014 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2778 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1664 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2369 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.0577 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.498 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4765 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6557 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2114 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4324 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.237 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4766 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.9014 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1792 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6116 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0578 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6558 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2778 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.265 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8326 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.498 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2115 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103078 1.220135 -0.176625 2 6 0 1.428360 -0.000002 0.412102 3 6 0 1.103079 -1.220140 -0.176624 4 6 0 -1.103079 -1.220140 -0.176624 5 6 0 -1.428360 -0.000002 0.412102 6 6 0 -1.103078 1.220135 -0.176625 7 1 0 1.328154 2.147059 0.344604 8 1 0 1.614802 -0.000002 1.487207 9 1 0 -1.614802 -0.000001 1.487207 10 1 0 -1.112804 1.300252 -1.260482 11 1 0 -1.328154 2.147059 0.344604 12 1 0 1.112804 1.300252 -1.260481 13 1 0 1.328154 -2.147064 0.344607 14 1 0 1.112805 -1.300259 -1.260481 15 1 0 -1.112805 -1.300259 -1.260480 16 1 0 -1.328155 -2.147063 0.344607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.440275 1.393249 0.000000 4 C 3.289692 2.871153 2.206158 0.000000 5 C 2.871152 2.856720 2.871153 1.393249 0.000000 6 C 2.206156 2.871152 3.289691 2.440275 1.393249 7 H 1.086981 2.150458 3.414728 4.185762 3.494681 8 H 2.125778 1.091151 2.125778 3.412323 3.227489 9 H 3.412322 3.227489 3.412323 2.125778 1.091151 10 H 2.468055 3.308431 3.526651 2.743578 2.141909 11 H 2.653631 3.494681 4.185762 3.414728 2.150458 12 H 1.086857 2.141909 2.743578 3.526651 3.308431 13 H 3.414728 2.150458 1.086981 2.653632 3.494682 14 H 2.743578 2.141910 1.086857 2.468057 3.308432 15 H 3.526651 3.308432 2.468057 1.086857 2.141910 16 H 4.185761 3.494682 2.653632 1.086981 2.150458 6 7 8 9 10 6 C 0.000000 7 H 2.653631 0.000000 8 H 3.412322 2.448995 0.000000 9 H 2.125778 3.817905 3.229605 0.000000 10 H 1.086857 3.041654 4.084151 3.080983 0.000000 11 H 1.086981 2.656308 3.817905 2.448995 1.827500 12 H 2.468055 1.827500 3.080983 4.084151 2.225608 13 H 4.185761 4.294122 2.448995 3.817906 4.518692 14 H 3.526650 3.808763 3.080983 4.084152 3.422863 15 H 2.743579 4.518692 4.084152 3.080983 2.600511 16 H 3.414728 5.049303 3.817906 2.448995 3.808762 11 12 13 14 15 11 H 0.000000 12 H 3.041654 0.000000 13 H 5.049303 3.808763 0.000000 14 H 4.518692 2.600511 1.827501 0.000000 15 H 3.808763 3.422864 3.041655 2.225610 0.000000 16 H 4.294122 4.518692 2.656309 3.041655 1.827501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103078 1.220137 0.176998 2 6 0 -1.428360 0.000000 -0.411729 3 6 0 -1.103079 -1.220138 0.176997 4 6 0 1.103079 -1.220138 0.176997 5 6 0 1.428360 0.000001 -0.411729 6 6 0 1.103078 1.220137 0.176998 7 1 0 -1.328154 2.147061 -0.344231 8 1 0 -1.614802 0.000001 -1.486834 9 1 0 1.614802 0.000001 -1.486834 10 1 0 1.112804 1.300255 1.260855 11 1 0 1.328154 2.147061 -0.344231 12 1 0 -1.112804 1.300255 1.260854 13 1 0 -1.328154 -2.147061 -0.344234 14 1 0 -1.112805 -1.300256 1.260854 15 1 0 1.112805 -1.300257 1.260853 16 1 0 1.328155 -2.147061 -0.344234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422060 3.5680827 2.2807088 ********************************************************************** 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 0.60939 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 1.64521 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81257 1.86666 1.89402 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 -- 2.30136 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 5.092663 0.566540 -0.042817 -0.021206 -0.023343 0.107737 2 C 0.566540 4.723900 0.566540 -0.023343 -0.041609 -0.023343 3 C -0.042817 0.566540 5.092663 0.107737 -0.023343 -0.021206 4 C -0.021206 -0.023343 0.107737 5.092663 0.566540 -0.042817 5 C -0.023343 -0.041609 -0.023343 0.566540 4.723900 0.566540 6 C 0.107737 -0.023343 -0.021206 -0.042817 0.566540 5.092663 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007195 8 H -0.054238 0.377114 -0.054237 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 0.001183 -0.008933 -0.035402 0.370468 11 H -0.007195 0.000375 0.000207 0.005212 -0.025868 0.364837 12 H 0.370468 -0.035402 -0.008933 0.001183 -0.001342 -0.013128 13 H 0.005212 -0.025868 0.364837 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035402 0.370468 -0.013128 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013128 0.370468 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054238 0.000339 -0.013128 -0.007195 0.370468 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054237 0.000339 0.001183 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 -0.035402 -0.025868 -0.001342 6 C -0.007195 0.000339 -0.054238 0.370468 0.364837 -0.013128 7 H 0.567529 -0.007039 0.000054 0.000863 -0.001475 -0.041536 8 H -0.007039 0.617650 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617650 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575639 -0.041536 -0.003868 11 H -0.001475 0.000054 -0.007039 -0.041536 0.567529 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003868 0.000863 0.575639 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035402 -0.001342 0.000375 3 C 0.364837 0.370468 -0.013128 -0.007195 4 C -0.007195 -0.013128 0.370468 0.364837 5 C 0.000375 -0.001342 -0.035402 -0.025868 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567529 -0.041536 0.000863 -0.001475 14 H -0.041536 0.575639 -0.003868 0.000863 15 H 0.000863 -0.003868 0.575639 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567529 Mulliken atomic charges: 1 1 C -0.338327 2 C -0.020196 3 C -0.338327 4 C -0.338327 5 C -0.020196 6 C -0.338327 7 H 0.144307 8 H 0.117049 9 H 0.117049 10 H 0.145593 11 H 0.144307 12 H 0.145593 13 H 0.144307 14 H 0.145593 15 H 0.145593 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 2 C 0.096854 3 C -0.048427 4 C -0.048427 5 C 0.096854 6 C -0.048427 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3210 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0312 YYYY= -319.1221 ZZZZ= -94.8284 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4665 XXZZ= -79.0002 YYZZ= -70.2654 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251566596948D+02 E-N=-9.924608195878D+02 KE= 2.321695358316D+02 1|1|UNPC-CHWS-LAP65|FTS|RB3LYP|6-31G(d)|C6H10|SL2010|30-Nov-2012|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||Title C ard Required||0,1|C,1.1030779764,1.2201347114,-0.1766247801|C,1.428360 2119,-0.000002328,0.4121024372|C,1.1030788151,-1.2201404048,-0.1766238 821|C,-1.1030791642,-1.2201401406,-0.1766237489|C,-1.4283602253,-0.000 0018838,0.4121023925|C,-1.1030776215,1.2201349749,-0.1766249849|H,1.32 81541866,2.1470585108,0.3446044455|H,1.614802355,-0.0000018343,1.48720 69383|H,-1.614802398,-0.0000011851,1.4872068886|H,-1.1128038617,1.3002 524684,-1.2604816563|H,-1.3281536464,2.147058936,0.344604032|H,1.11280 43775,1.3002524191,-1.2604814332|H,1.3281542651,-2.1470637816,0.344606 5446|H,1.1128045581,-1.3002590781,-1.2604806038|H,-1.1128050049,-1.300 2590218,-1.2604804574|H,-1.3281548237,-2.1470633624,0.344606868||Versi on=EM64W-G09RevC.01|State=1-A|HF=-234.543093|RMSD=9.296e-009|RMSF=8.53 8e-006|Dipole=0.,0.,-0.0241695|Quadrupole=-3.4185678,1.7256316,1.69293 62,0.0000006,0.,0.0000002|PG=C01 [X(C6H10)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 8 minutes 24.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 15:40:25 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\BOAT\BOAT_OPT_FREQ_DFT_TS_SL2010.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1030779764,1.2201347114,-0.1766247801 C,0,1.4283602119,-0.000002328,0.4121024372 C,0,1.1030788151,-1.2201404048,-0.1766238821 C,0,-1.1030791642,-1.2201401406,-0.1766237489 C,0,-1.4283602253,-0.0000018838,0.4121023925 C,0,-1.1030776215,1.2201349749,-0.1766249849 H,0,1.3281541866,2.1470585108,0.3446044455 H,0,1.614802355,-0.0000018343,1.4872069383 H,0,-1.614802398,-0.0000011851,1.4872068886 H,0,-1.1128038617,1.3002524684,-1.2604816563 H,0,-1.3281536464,2.147058936,0.344604032 H,0,1.1128043775,1.3002524191,-1.2604814332 H,0,1.3281542651,-2.1470637816,0.3446065446 H,0,1.1128045581,-1.3002590781,-1.2604806038 H,0,-1.1128050049,-1.3002590218,-1.2604804574 H,0,-1.3281548237,-2.1470633624,0.344606868 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 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) 2.4681 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6536 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3932 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) 2.4681 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5015 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.0628 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.9003 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9376 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.6422 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3258 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4238 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.612 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.3864 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 100.2724 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.2677 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.4985 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.1444 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.4986 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) 103.5014 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.9376 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0628 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.9003 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4238 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.6422 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.3258 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.3864 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 100.2724 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.612 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.5014 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.9003 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0628 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9376 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.612 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.2724 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3258 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.3864 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.6422 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.4238 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.4986 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.4985 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.8383 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) 103.5015 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.9003 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.9376 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.0628 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 100.2724 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3258 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) 64.3864 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.6422 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1792 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.265 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6557 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4765 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.2115 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.2778 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.9014 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.1664 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.6116 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.4324 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -72.8326 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.0578 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.237 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.498 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.1792 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.6557 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.0577 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.2778 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.6116 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.4765 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.2369 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.9014 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.4324 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.2651 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.2114 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.498 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.1664 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.8327 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4846 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7577 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.4846 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.7577 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7577 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.7577 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1792 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.2651 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.4324 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.6116 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.8327 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.9014 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.2778 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.1664 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.2369 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.0577 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.498 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4765 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6557 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.2114 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.4324 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 98.237 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.4766 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.9014 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.1792 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.6116 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.0578 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.6558 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.2778 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.265 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.8326 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.498 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -18.2115 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.1664 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103078 1.220135 -0.176625 2 6 0 1.428360 -0.000002 0.412102 3 6 0 1.103079 -1.220140 -0.176624 4 6 0 -1.103079 -1.220140 -0.176624 5 6 0 -1.428360 -0.000002 0.412102 6 6 0 -1.103078 1.220135 -0.176625 7 1 0 1.328154 2.147059 0.344604 8 1 0 1.614802 -0.000002 1.487207 9 1 0 -1.614802 -0.000001 1.487207 10 1 0 -1.112804 1.300252 -1.260482 11 1 0 -1.328154 2.147059 0.344604 12 1 0 1.112804 1.300252 -1.260481 13 1 0 1.328154 -2.147064 0.344607 14 1 0 1.112805 -1.300259 -1.260481 15 1 0 -1.112805 -1.300259 -1.260480 16 1 0 -1.328155 -2.147063 0.344607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.440275 1.393249 0.000000 4 C 3.289692 2.871153 2.206158 0.000000 5 C 2.871152 2.856720 2.871153 1.393249 0.000000 6 C 2.206156 2.871152 3.289691 2.440275 1.393249 7 H 1.086981 2.150458 3.414728 4.185762 3.494681 8 H 2.125778 1.091151 2.125778 3.412323 3.227489 9 H 3.412322 3.227489 3.412323 2.125778 1.091151 10 H 2.468055 3.308431 3.526651 2.743578 2.141909 11 H 2.653631 3.494681 4.185762 3.414728 2.150458 12 H 1.086857 2.141909 2.743578 3.526651 3.308431 13 H 3.414728 2.150458 1.086981 2.653632 3.494682 14 H 2.743578 2.141910 1.086857 2.468057 3.308432 15 H 3.526651 3.308432 2.468057 1.086857 2.141910 16 H 4.185761 3.494682 2.653632 1.086981 2.150458 6 7 8 9 10 6 C 0.000000 7 H 2.653631 0.000000 8 H 3.412322 2.448995 0.000000 9 H 2.125778 3.817905 3.229605 0.000000 10 H 1.086857 3.041654 4.084151 3.080983 0.000000 11 H 1.086981 2.656308 3.817905 2.448995 1.827500 12 H 2.468055 1.827500 3.080983 4.084151 2.225608 13 H 4.185761 4.294122 2.448995 3.817906 4.518692 14 H 3.526650 3.808763 3.080983 4.084152 3.422863 15 H 2.743579 4.518692 4.084152 3.080983 2.600511 16 H 3.414728 5.049303 3.817906 2.448995 3.808762 11 12 13 14 15 11 H 0.000000 12 H 3.041654 0.000000 13 H 5.049303 3.808763 0.000000 14 H 4.518692 2.600511 1.827501 0.000000 15 H 3.808763 3.422864 3.041655 2.225610 0.000000 16 H 4.294122 4.518692 2.656309 3.041655 1.827501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103078 1.220137 0.176998 2 6 0 -1.428360 0.000000 -0.411729 3 6 0 -1.103079 -1.220138 0.176997 4 6 0 1.103079 -1.220138 0.176997 5 6 0 1.428360 0.000001 -0.411729 6 6 0 1.103078 1.220137 0.176998 7 1 0 -1.328154 2.147061 -0.344231 8 1 0 -1.614802 0.000001 -1.486834 9 1 0 1.614802 0.000001 -1.486834 10 1 0 1.112804 1.300255 1.260855 11 1 0 1.328154 2.147061 -0.344231 12 1 0 -1.112804 1.300255 1.260854 13 1 0 -1.328154 -2.147061 -0.344234 14 1 0 -1.112805 -1.300256 1.260854 15 1 0 1.112805 -1.300257 1.260853 16 1 0 1.328155 -2.147061 -0.344234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422060 3.5680827 2.2807088 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 225.1566596948 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 checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\BOAT\BOAT_OPT_FREQ_DFT_TS_SL2010.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -234.543093039 A.U. after 1 cycles Convg = 0.1988D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.27D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 0.60939 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 1.64521 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81257 1.86666 1.89402 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 -- 2.30136 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 5.092663 0.566540 -0.042817 -0.021206 -0.023343 0.107737 2 C 0.566540 4.723900 0.566540 -0.023343 -0.041609 -0.023343 3 C -0.042817 0.566540 5.092663 0.107737 -0.023343 -0.021206 4 C -0.021206 -0.023343 0.107737 5.092663 0.566540 -0.042817 5 C -0.023343 -0.041609 -0.023343 0.566540 4.723900 0.566540 6 C 0.107737 -0.023343 -0.021206 -0.042817 0.566540 5.092663 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007195 8 H -0.054238 0.377114 -0.054237 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 0.001183 -0.008933 -0.035402 0.370468 11 H -0.007195 0.000375 0.000207 0.005212 -0.025868 0.364837 12 H 0.370468 -0.035402 -0.008933 0.001183 -0.001342 -0.013128 13 H 0.005212 -0.025868 0.364837 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035402 0.370468 -0.013128 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013128 0.370468 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054238 0.000339 -0.013128 -0.007195 0.370468 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054237 0.000339 0.001183 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 -0.035402 -0.025868 -0.001342 6 C -0.007195 0.000339 -0.054238 0.370468 0.364837 -0.013128 7 H 0.567529 -0.007039 0.000054 0.000863 -0.001475 -0.041536 8 H -0.007039 0.617650 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617650 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575639 -0.041536 -0.003868 11 H -0.001475 0.000054 -0.007039 -0.041536 0.567529 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003868 0.000863 0.575639 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035402 -0.001342 0.000375 3 C 0.364837 0.370468 -0.013128 -0.007195 4 C -0.007195 -0.013128 0.370468 0.364837 5 C 0.000375 -0.001342 -0.035402 -0.025868 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567529 -0.041536 0.000863 -0.001475 14 H -0.041536 0.575639 -0.003868 0.000863 15 H 0.000863 -0.003868 0.575639 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567529 Mulliken atomic charges: 1 1 C -0.338327 2 C -0.020196 3 C -0.338327 4 C -0.338327 5 C -0.020196 6 C -0.338327 7 H 0.144307 8 H 0.117049 9 H 0.117049 10 H 0.145593 11 H 0.144307 12 H 0.145593 13 H 0.144307 14 H 0.145593 15 H 0.145593 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 2 C 0.096854 3 C -0.048427 4 C -0.048427 5 C 0.096854 6 C -0.048427 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081501 2 C -0.122209 3 C 0.081500 4 C 0.081500 5 C -0.122209 6 C 0.081501 7 H -0.008562 8 H 0.004157 9 H 0.004157 10 H -0.013912 11 H -0.008562 12 H -0.013912 13 H -0.008562 14 H -0.013912 15 H -0.013912 16 H -0.008562 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059026 2 C -0.118051 3 C 0.059026 4 C 0.059026 5 C -0.118051 6 C 0.059026 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): = 605.4628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3210 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0312 YYYY= -319.1221 ZZZZ= -94.8284 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -119.4665 XXZZ= -79.0002 YYZZ= -70.2654 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251566596948D+02 E-N=-9.924608200755D+02 KE= 2.321695360946D+02 Exact polarizability: 72.786 0.000 80.957 0.000 0.000 55.245 Approx polarizability: 124.857 0.000 140.124 0.000 0.000 81.669 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.5703 -8.0963 -0.0005 -0.0004 0.0007 15.1663 Low frequencies --- 17.3741 135.5541 261.8473 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.5703 135.4992 261.8473 Red. masses -- 9.1596 2.2434 6.7733 Frc consts -- 1.5192 0.0243 0.2736 IR Inten -- 0.3346 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.04 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.04 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.04 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.04 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.4040 384.9951 401.5331 Red. masses -- 4.4919 2.0937 1.7248 Frc consts -- 0.3049 0.1828 0.1638 IR Inten -- 0.0000 6.3209 1.9707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.02 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.02 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.02 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.02 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.06 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 1 -0.21 0.16 0.05 -0.25 -0.06 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.06 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.06 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 404.0476 437.1650 747.6044 Red. masses -- 2.0927 1.8405 1.4066 Frc consts -- 0.2013 0.2072 0.4632 IR Inten -- 0.1493 0.0659 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.12 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.12 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.5269 783.2820 831.8086 Red. masses -- 1.4515 1.1066 1.0966 Frc consts -- 0.5064 0.4000 0.4470 IR Inten -- 39.7861 1.7053 23.3137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 865.0268 960.7019 982.0034 Red. masses -- 1.1891 1.0634 1.2359 Frc consts -- 0.5242 0.5783 0.7022 IR Inten -- 0.0000 0.0000 2.4293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.28 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.28 0.00 0.06 10 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4795 1013.1400 1020.3275 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6247 0.8397 0.7614 IR Inten -- 0.0936 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4459 1040.7835 1080.0816 Red. masses -- 1.4368 1.4141 1.3453 Frc consts -- 0.9112 0.9025 0.9246 IR Inten -- 0.1730 42.6144 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3801 1284.8671 1286.6653 Red. masses -- 1.3304 1.3793 2.1733 Frc consts -- 0.9166 1.3416 2.1198 IR Inten -- 7.2711 0.8683 0.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9482 1305.2657 1447.7155 Red. masses -- 2.0191 1.2587 1.3209 Frc consts -- 1.9918 1.2635 1.6311 IR Inten -- 0.5651 0.0000 3.9939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1283 1542.4750 1556.7165 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4923 1.8793 1.8451 IR Inten -- 0.0000 0.3413 5.4690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2064 1639.2493 3134.8375 Red. masses -- 1.8789 3.4702 1.0844 Frc consts -- 2.7468 5.4941 6.2785 IR Inten -- 0.2016 0.0000 8.5988 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.0421 3147.7738 3151.7399 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2986 6.1780 6.2124 IR Inten -- 33.3449 0.0000 10.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2699 3162.8946 3226.1215 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8468 IR Inten -- 31.5351 5.3145 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2111 3237.4404 3241.2088 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2104 14.6165 48.4206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27139 505.80140 791.30717 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17124 0.10946 Rotational constants (GHZ): 4.44221 3.56808 2.28071 1 imaginary frequencies ignored. Zero-point vibrational energy 369549.5 (Joules/Mol) 88.32446 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.95 376.74 488.33 553.92 577.72 (Kelvin) 581.33 628.98 1075.63 1107.18 1126.97 1196.79 1244.58 1382.23 1412.88 1423.64 1457.68 1468.02 1492.65 1497.45 1553.99 1555.86 1848.63 1851.22 1861.70 1877.98 2082.94 2100.80 2219.27 2239.77 2266.37 2358.51 4510.33 4514.94 4528.94 4534.65 4542.60 4550.69 4641.66 4643.23 4657.95 4663.37 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147088 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.111345 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396005 Sum of electronic and thermal Enthalpies= -234.395061 Sum of electronic and thermal Free Energies= -234.431748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.516 77.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.521 18.554 11.496 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.609603D-51 -51.214953 -117.926787 Total V=0 0.336705D+14 13.527250 31.147645 Vib (Bot) 0.144488D-63 -63.840167 -146.997417 Vib (Bot) 1 0.150244D+01 0.176796 0.407087 Vib (Bot) 2 0.741099D+00 -0.130124 -0.299621 Vib (Bot) 3 0.547298D+00 -0.261776 -0.602763 Vib (Bot) 4 0.467984D+00 -0.329769 -0.759321 Vib (Bot) 5 0.443391D+00 -0.353213 -0.813303 Vib (Bot) 6 0.439816D+00 -0.356729 -0.821398 Vib (Bot) 7 0.396328D+00 -0.401946 -0.925514 Vib (V=0) 0.798060D+01 0.902036 2.077014 Vib (V=0) 1 0.208345D+01 0.318783 0.734025 Vib (V=0) 2 0.139400D+01 0.144261 0.332174 Vib (V=0) 3 0.124131D+01 0.093879 0.216164 Vib (V=0) 4 0.118484D+01 0.073661 0.169610 Vib (V=0) 5 0.116828D+01 0.067546 0.155531 Vib (V=0) 6 0.116591D+01 0.066666 0.153503 Vib (V=0) 7 0.113802D+01 0.056152 0.129294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144350D+06 5.159417 11.879997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010579 -0.000007795 -0.000009363 2 6 0.000015509 -0.000000432 0.000017930 3 6 0.000010741 0.000008209 -0.000009194 4 6 -0.000010741 0.000008207 -0.000009196 5 6 -0.000015509 -0.000000433 0.000017931 6 6 -0.000010578 -0.000007795 -0.000009363 7 1 0.000008481 -0.000002091 0.000000388 8 1 -0.000002345 -0.000000015 -0.000016732 9 1 0.000002345 -0.000000015 -0.000016732 10 1 -0.000006381 -0.000001197 0.000008259 11 1 -0.000008481 -0.000002092 0.000000389 12 1 0.000006381 -0.000001199 0.000008259 13 1 0.000008504 0.000002126 0.000000358 14 1 0.000006357 0.000001196 0.000008354 15 1 -0.000006357 0.000001198 0.000008357 16 1 -0.000008504 0.000002127 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017931 RMS 0.000008541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016887 RMS 0.000003560 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01495 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01124 0.01223 0.01353 0.01395 Eigenvalues --- 0.01431 0.01546 0.01559 0.01603 0.02098 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 0.09554 0.09595 0.26584 0.27176 Eigenvalues --- 0.27247 0.27300 0.27816 0.28278 0.30232 Eigenvalues --- 0.31002 0.34389 0.34847 0.35592 0.36701 Eigenvalues --- 0.38197 0.50518 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R5 R14 1 0.33993 -0.33993 0.23877 0.23877 -0.23877 R16 R4 R25 R17 R13 1 -0.23877 0.13677 0.13677 -0.13677 -0.13677 Angle between quadratic step and forces= 65.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017094 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 -0.00004 -0.00004 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 4.66395 0.00000 0.00000 0.00086 0.00086 4.66480 R5 5.01464 0.00001 0.00000 0.00118 0.00118 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 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66395 0.00000 0.00000 0.00085 0.00085 4.66480 R14 5.01464 0.00001 0.00000 0.00118 0.00118 5.01582 R15 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R16 5.01464 0.00001 0.00000 0.00118 0.00118 5.01582 R17 4.66395 0.00000 0.00000 0.00085 0.00085 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 5.01464 0.00001 0.00000 0.00118 0.00118 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 4.66395 0.00000 0.00000 0.00086 0.00086 4.66480 A1 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.00823 0.00000 0.00000 -0.00015 -0.00015 2.00807 A4 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A5 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A6 1.94852 0.00000 0.00000 0.00003 0.00003 1.94856 A7 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 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 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A12 2.13397 0.00000 0.00000 0.00004 0.00004 2.13401 A13 1.33515 0.00000 0.00000 0.00012 0.00012 1.33528 A14 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33515 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 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A21 2.00822 0.00000 0.00000 -0.00015 -0.00015 2.00807 A22 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A23 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A24 1.94852 0.00000 0.00000 0.00003 0.00003 1.94856 A25 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A26 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A27 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A28 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A29 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A30 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A31 2.00822 0.00000 0.00000 -0.00015 -0.00015 2.00807 A32 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A35 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A36 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A37 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A38 1.94852 0.00000 0.00000 0.00003 0.00003 1.94856 A39 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A40 1.33515 0.00000 0.00000 0.00012 0.00012 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 0.00000 0.00000 0.00004 0.00004 2.13401 A44 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A45 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A47 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A48 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A49 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A50 2.00823 0.00000 0.00000 -0.00015 -0.00015 2.00807 A51 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A52 1.36704 0.00000 0.00000 0.00016 0.00016 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 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A56 1.94852 0.00000 0.00000 0.00003 0.00003 1.94856 D1 1.12014 0.00000 0.00000 0.00024 0.00024 1.12038 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64524 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D4 3.08322 0.00000 0.00000 0.00022 0.00022 3.08345 D5 1.96309 0.00000 0.00000 -0.00002 -0.00002 1.96307 D6 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D7 0.68553 0.00000 0.00000 0.00036 0.00036 0.68589 D8 -0.43461 0.00000 0.00000 0.00012 0.00012 -0.43449 D9 -2.07985 0.00000 0.00000 0.00001 0.00001 -2.07984 D10 1.49420 0.00000 0.00000 0.00012 0.00012 1.49432 D11 0.37407 0.00000 0.00000 -0.00012 -0.00012 0.37394 D12 -1.27117 0.00000 0.00000 -0.00024 -0.00024 -1.27141 D13 -0.59442 0.00000 0.00000 0.00043 0.00043 -0.59399 D14 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D15 2.92339 0.00000 0.00000 0.00008 0.00008 2.92347 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12014 0.00000 0.00000 -0.00024 -0.00024 -1.12038 D18 -3.08322 0.00000 0.00000 -0.00022 -0.00022 -3.08345 D19 0.59442 0.00000 0.00000 -0.00043 -0.00043 0.59399 D20 -0.68553 0.00000 0.00000 -0.00036 -0.00036 -0.68589 D21 -1.49420 0.00000 0.00000 -0.00012 -0.00012 -1.49432 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96308 0.00000 0.00000 0.00002 0.00002 -1.96307 D24 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D25 0.43461 0.00000 0.00000 -0.00012 -0.00012 0.43449 D26 -0.37407 0.00000 0.00000 0.00012 0.00012 -0.37394 D27 1.64524 0.00000 0.00000 0.00012 0.00012 1.64535 D28 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D29 -2.92339 0.00000 0.00000 -0.00008 -0.00008 -2.92347 D30 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07984 D31 1.27117 0.00000 0.00000 0.00024 0.00024 1.27141 D32 2.24248 0.00000 0.00000 -0.00008 -0.00008 2.24240 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02035 0.00000 0.00000 -0.00004 -0.00004 -2.02039 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24248 0.00000 0.00000 0.00008 0.00008 -2.24240 D37 2.02035 0.00000 0.00000 0.00004 0.00004 2.02039 D38 -2.02035 0.00000 0.00000 -0.00004 -0.00004 -2.02039 D39 2.02035 0.00000 0.00000 0.00004 0.00004 2.02039 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12014 0.00000 0.00000 0.00024 0.00024 1.12038 D44 -1.64524 0.00000 0.00000 -0.00011 -0.00011 -1.64535 D45 0.37407 0.00000 0.00000 -0.00012 -0.00012 0.37394 D46 1.49420 0.00000 0.00000 0.00012 0.00012 1.49432 D47 -1.27117 0.00000 0.00000 -0.00024 -0.00024 -1.27141 D48 -0.43461 0.00000 0.00000 0.00012 0.00012 -0.43449 D49 0.68553 0.00000 0.00000 0.00036 0.00036 0.68589 D50 -2.07985 0.00000 0.00000 0.00001 0.00001 -2.07984 D51 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D52 -0.59442 0.00000 0.00000 0.00043 0.00043 -0.59399 D53 2.92339 0.00000 0.00000 0.00008 0.00008 2.92347 D54 1.96308 0.00000 0.00000 -0.00002 -0.00002 1.96307 D55 3.08322 0.00000 0.00000 0.00022 0.00022 3.08345 D56 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37407 0.00000 0.00000 0.00012 0.00012 -0.37394 D59 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D60 -1.96309 0.00000 0.00000 0.00002 0.00002 -1.96307 D61 0.43461 0.00000 0.00000 -0.00012 -0.00012 0.43449 D62 -1.12014 0.00000 0.00000 -0.00024 -0.00024 -1.12038 D63 -1.49420 0.00000 0.00000 -0.00011 -0.00012 -1.49432 D64 0.59442 0.00000 0.00000 -0.00043 -0.00043 0.59399 D65 -3.08322 0.00000 0.00000 -0.00022 -0.00022 -3.08345 D66 -0.68553 0.00000 0.00000 -0.00036 -0.00036 -0.68589 D67 1.64524 0.00000 0.00000 0.00012 0.00012 1.64535 D68 1.27117 0.00000 0.00000 0.00024 0.00024 1.27141 D69 -2.92339 0.00000 0.00000 -0.00008 -0.00008 -2.92347 D70 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D71 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07984 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-3.475687D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6536 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6536 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6536 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6536 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4681 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5015 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0628 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.9003 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9376 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6422 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3258 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.612 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3864 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2724 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2677 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4985 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1444 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4986 -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) 103.5014 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9376 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0628 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.9003 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4238 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6422 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3258 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3864 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2724 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.612 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.5014 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.9003 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0628 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9376 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.612 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2724 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3258 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3864 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6422 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4238 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.4986 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.4985 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8383 -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) 103.5015 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.9003 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9376 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0628 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.2724 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3258 -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) 64.3864 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6422 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1792 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.265 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6557 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4765 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2115 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2778 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.9014 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1664 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6116 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4324 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8326 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0578 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.237 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.498 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1792 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6557 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0577 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2778 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6116 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4765 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2369 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.9014 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4324 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2651 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2114 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.498 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1664 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8327 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4846 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7577 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4846 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7577 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7577 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7577 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1792 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2651 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4324 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6116 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8327 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9014 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2778 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1664 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2369 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.0577 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.498 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4765 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6557 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2114 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4324 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.237 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4766 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.9014 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1792 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6116 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0578 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6558 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2778 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.265 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8326 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.498 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2115 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP65|Freq|RB3LYP|6-31G(d)|C6H10|SL2010|30-Nov-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||T itle Card Required||0,1|C,1.1030779764,1.2201347114,-0.1766247801|C,1. 4283602119,-0.000002328,0.4121024372|C,1.1030788151,-1.2201404048,-0.1 766238821|C,-1.1030791642,-1.2201401406,-0.1766237489|C,-1.4283602253, -0.0000018838,0.4121023925|C,-1.1030776215,1.2201349749,-0.1766249849| H,1.3281541866,2.1470585108,0.3446044455|H,1.614802355,-0.0000018343,1 .4872069383|H,-1.614802398,-0.0000011851,1.4872068886|H,-1.1128038617, 1.3002524684,-1.2604816563|H,-1.3281536464,2.147058936,0.344604032|H,1 .1128043775,1.3002524191,-1.2604814332|H,1.3281542651,-2.1470637816,0. 3446065446|H,1.1128045581,-1.3002590781,-1.2604806038|H,-1.1128050049, 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Job cpu time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 15:46:14 2012.