Entering Link 1 = C:\G09W\l1.exe PID= 4240. 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 05-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\boat\OPT_BOAT_QST2 _321G_2.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31+g scrf=check geom=connectiv ity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 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=10,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ---------------- Boat_ts_opt_631G ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07013 1.20626 -0.1785 C 1.38968 0.00006 0.41415 C 1.06994 -1.20629 -0.17829 C -1.06986 -1.20641 -0.17846 C -1.38975 -0.00004 0.41379 C -1.0701 1.20642 -0.17826 H 1.27615 2.12406 0.33969 H 1.56712 0.00014 1.47581 H -1.56776 -0.00017 1.47535 H -1.09627 1.2815 -1.24955 H -1.27598 2.12374 0.34085 H 1.09617 1.28028 -1.24988 H 1.27599 -2.12395 0.34015 H 1.09621 -1.2806 -1.24964 H -1.09602 -1.28115 -1.24978 H -1.27586 -2.12387 0.34035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4179 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5721 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) 2.7794 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4177 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5717 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5717 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4176 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.572 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.418 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3759 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.659 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1178 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8384 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8441 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.0411 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.8623 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6897 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3602 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 65.0255 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4734 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6652 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6237 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4664 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6127 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.464 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.4962 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3869 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6519 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8442 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.1157 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.861 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6865 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.062 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.8661 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 65.0246 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.4642 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3656 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3842 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8699 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.1013 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8598 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6365 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3657 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4493 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.8655 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 65.0274 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0818 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6873 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6162 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.622 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.512 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6918 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.4554 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.3783 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8727 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8693 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6349 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.083 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.4268 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.8672 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3609 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6882 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 65.021 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.0934 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.784 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0158 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.8555 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.0184 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2502 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.3789 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.6923 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.0759 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.9472 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.8701 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.1018 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.7695 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.396 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.1642 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9645 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -0.0317 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.777 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.0251 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4113 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.6751 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.8628 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0032 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.2513 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1851 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.0987 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.089 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.863 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.3851 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9487 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.9649 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.7773 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.6857 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) -0.0244 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1713 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.005 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.7051 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.148 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.153 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1369 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) -0.01 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0065 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0032 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7564 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8917 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0754 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.835 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.8131 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.1108 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.6488 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.9993 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1993 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.4397 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9122 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.2347 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 175.9943 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.3462 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0158 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.0542 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1991 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.2164 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.123 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.7409 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8109 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.4424 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -175.9731 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.6336 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.9065 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.8365 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.9102 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.3257 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.0138 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 1.070127 1.206264 -0.178500 2 6 0 1.389677 0.000064 0.414153 3 6 0 1.069941 -1.206291 -0.178292 4 6 0 -1.069855 -1.206412 -0.178457 5 6 0 -1.389748 -0.000043 0.413794 6 6 0 -1.070099 1.206423 -0.178257 7 1 0 1.276147 2.124057 0.339692 8 1 0 1.567124 0.000137 1.475805 9 1 0 -1.567762 -0.000169 1.475353 10 1 0 -1.096270 1.281500 -1.249552 11 1 0 -1.275979 2.123740 0.340853 12 1 0 1.096167 1.280275 -1.249881 13 1 0 1.275986 -2.123949 0.340149 14 1 0 1.096211 -1.280596 -1.249640 15 1 0 -1.096019 -1.281154 -1.249775 16 1 0 -1.275862 -2.123872 0.340352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412555 1.381490 0.000000 4 C 3.224985 2.802868 2.139796 0.000000 5 C 2.803029 2.779425 2.802797 1.381455 0.000000 6 C 2.140226 2.802989 3.225052 2.412835 1.381398 7 H 1.073923 2.128328 3.376692 4.106608 3.409441 8 H 2.106768 1.076379 2.106821 3.338563 3.141808 9 H 3.339037 3.142068 3.338675 2.106661 1.076381 10 H 2.417869 3.254217 3.468310 2.708809 2.120189 11 H 2.572101 3.408973 4.106332 3.376697 2.128078 12 H 1.074250 2.119929 2.707767 3.467450 3.253737 13 H 3.376639 2.128341 1.073933 2.571730 3.409184 14 H 2.707858 2.120005 1.074243 2.417598 3.253740 15 H 3.468006 3.254053 2.417657 1.074241 2.120138 16 H 4.106419 3.409054 2.571719 1.073934 2.128148 6 7 8 9 10 6 C 0.000000 7 H 2.572002 0.000000 8 H 3.338561 2.426202 0.000000 9 H 2.106646 3.726913 3.134886 0.000000 10 H 1.074241 2.977241 4.020339 3.047964 0.000000 11 H 1.073933 2.552126 3.725727 2.425534 1.808605 12 H 2.417962 1.808619 3.047937 4.020318 2.192437 13 H 4.106609 4.248006 2.426153 3.726397 4.444303 14 H 3.467856 3.761651 3.047964 4.020178 3.372137 15 H 2.708664 4.443989 4.020301 3.047915 2.562654 16 H 3.376708 4.955568 3.726022 2.425602 3.762527 11 12 13 14 15 11 H 0.000000 12 H 2.978077 0.000000 13 H 4.955339 3.761552 0.000000 14 H 4.443699 2.560871 1.808589 0.000000 15 H 3.762418 3.371439 2.977343 2.192230 0.000000 16 H 4.247612 4.443375 2.551848 2.977569 1.808596 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 1.070127 -1.206264 0.178500 2 6 0 1.389677 -0.000064 -0.414153 3 6 0 1.069941 1.206291 0.178292 4 6 0 -1.069855 1.206412 0.178457 5 6 0 -1.389748 0.000043 -0.413794 6 6 0 -1.070099 -1.206423 0.178257 7 1 0 1.276147 -2.124057 -0.339692 8 1 0 1.567124 -0.000137 -1.475805 9 1 0 -1.567762 0.000169 -1.475353 10 1 0 -1.096270 -1.281500 1.249552 11 1 0 -1.275979 -2.123740 -0.340853 12 1 0 1.096167 -1.280275 1.249881 13 1 0 1.275986 2.123949 -0.340149 14 1 0 1.096211 1.280596 1.249640 15 1 0 -1.096019 1.281154 1.249775 16 1 0 -1.275862 2.123872 -0.340352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350566 3.7587836 2.3802822 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8337301666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) 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=12872266. SCF Done: E(RB3LYP) = -234.499987294 A.U. after 12 cycles Convg = 0.2086D-08 -V/T = 2.0046 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.44736277D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12573152. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.38D-11 1.96D-07 XBig12= 1.51D-01 1.98D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-11 1.96D-07 XBig12= 3.45D-02 6.68D-02. 45 vectors produced by pass 2 Test12= 3.38D-11 1.96D-07 XBig12= 1.19D-04 2.05D-03. 45 vectors produced by pass 3 Test12= 3.38D-11 1.96D-07 XBig12= 1.61D-07 9.00D-05. 19 vectors produced by pass 4 Test12= 3.38D-11 1.96D-07 XBig12= 1.49D-10 2.29D-06. Inverted reduced A of dimension 199 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18540 -10.18538 -10.18538 -10.18536 -10.17475 Alpha occ. eigenvalues -- -10.17468 -0.81961 -0.77519 -0.70408 -0.65223 Alpha occ. eigenvalues -- -0.57930 -0.53746 -0.49546 -0.46414 -0.45275 Alpha occ. eigenvalues -- -0.41285 -0.39356 -0.38412 -0.36402 -0.35578 Alpha occ. eigenvalues -- -0.34414 -0.24608 -0.21974 Alpha virt. eigenvalues -- -0.01821 0.00077 0.01496 0.02428 0.02918 Alpha virt. eigenvalues -- 0.03210 0.05439 0.05492 0.06440 0.06527 Alpha virt. eigenvalues -- 0.07739 0.09678 0.10320 0.10589 0.10731 Alpha virt. eigenvalues -- 0.11143 0.11168 0.13675 0.14753 0.15449 Alpha virt. eigenvalues -- 0.16143 0.16215 0.17949 0.18059 0.18849 Alpha virt. eigenvalues -- 0.20798 0.21994 0.22015 0.27344 0.27428 Alpha virt. eigenvalues -- 0.29341 0.30335 0.30749 0.33276 0.33736 Alpha virt. eigenvalues -- 0.34760 0.35545 0.35639 0.36419 0.41703 Alpha virt. eigenvalues -- 0.43958 0.59471 0.61544 0.67565 0.67809 Alpha virt. eigenvalues -- 0.69177 0.72483 0.74038 0.77412 0.77561 Alpha virt. eigenvalues -- 0.79455 0.82206 0.84543 0.84760 0.86858 Alpha virt. eigenvalues -- 0.90067 0.91691 0.92416 0.98000 1.00564 Alpha virt. eigenvalues -- 1.05991 1.07552 1.12797 1.12972 1.15260 Alpha virt. eigenvalues -- 1.16460 1.17530 1.19420 1.20485 1.23625 Alpha virt. eigenvalues -- 1.32339 1.37489 1.46613 1.74660 1.86699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.049808 0.217455 -0.280083 -0.160800 0.031520 -0.014283 2 C 0.217455 5.208279 0.217097 0.031640 -0.053342 0.031403 3 C -0.280083 0.217097 6.050449 -0.014673 0.031552 -0.160712 4 C -0.160800 0.031640 -0.014673 6.050276 0.216909 -0.279728 5 C 0.031520 -0.053342 0.031552 0.216909 5.208606 0.217448 6 C -0.014283 0.031403 -0.160712 -0.279728 0.217448 6.049329 7 H 0.366923 -0.037427 0.019867 0.000187 -0.001566 -0.017048 8 H -0.053814 0.400482 -0.053795 0.003974 -0.011518 0.003979 9 H 0.003974 -0.011497 0.003963 -0.053837 0.400564 -0.053848 10 H -0.066268 0.010426 0.010561 0.015780 -0.088969 0.423916 11 H -0.017098 -0.001544 0.000202 0.019855 -0.037513 0.367037 12 H 0.423955 -0.089053 0.015783 0.010584 0.010431 -0.066294 13 H 0.019871 -0.037414 0.366912 -0.017077 -0.001571 0.000196 14 H 0.015768 -0.089020 0.423957 -0.066352 0.010437 0.010604 15 H 0.010580 0.010442 -0.066344 0.423978 -0.089004 0.015767 16 H 0.000212 -0.001553 -0.017114 0.366981 -0.037465 0.019855 7 8 9 10 11 12 1 C 0.366923 -0.053814 0.003974 -0.066268 -0.017098 0.423955 2 C -0.037427 0.400482 -0.011497 0.010426 -0.001544 -0.089053 3 C 0.019867 -0.053795 0.003963 0.010561 0.000202 0.015783 4 C 0.000187 0.003974 -0.053837 0.015780 0.019855 0.010584 5 C -0.001566 -0.011518 0.400564 -0.088969 -0.037513 0.010431 6 C -0.017048 0.003979 -0.053848 0.423916 0.367037 -0.066294 7 H 0.527126 -0.005896 0.000065 0.001249 -0.002544 -0.034471 8 H -0.005896 0.552121 -0.000765 -0.000094 0.000066 0.004924 9 H 0.000065 -0.000765 0.552139 0.004923 -0.005907 -0.000094 10 H 0.001249 -0.000094 0.004923 0.538786 -0.034473 -0.004897 11 H -0.002544 0.000066 -0.005907 -0.034473 0.527156 0.001252 12 H -0.034471 0.004924 -0.000094 -0.004897 0.001252 0.538847 13 H -0.000222 -0.005897 0.000066 -0.000021 0.000000 0.000034 14 H 0.000034 0.004923 -0.000095 -0.000377 -0.000021 0.002936 15 H -0.000021 -0.000095 0.004924 0.002928 0.000034 -0.000377 16 H 0.000000 0.000066 -0.005906 0.000034 -0.000222 -0.000021 13 14 15 16 1 C 0.019871 0.015768 0.010580 0.000212 2 C -0.037414 -0.089020 0.010442 -0.001553 3 C 0.366912 0.423957 -0.066344 -0.017114 4 C -0.017077 -0.066352 0.423978 0.366981 5 C -0.001571 0.010437 -0.089004 -0.037465 6 C 0.000196 0.010604 0.015767 0.019855 7 H -0.000222 0.000034 -0.000021 0.000000 8 H -0.005897 0.004923 -0.000095 0.000066 9 H 0.000066 -0.000095 0.004924 -0.005906 10 H -0.000021 -0.000377 0.002928 0.000034 11 H 0.000000 -0.000021 0.000034 -0.000222 12 H 0.000034 0.002936 -0.000377 -0.000021 13 H 0.527142 -0.034471 0.001251 -0.002547 14 H -0.034471 0.538840 -0.004900 0.001254 15 H 0.001251 -0.004900 0.538800 -0.034471 16 H -0.002547 0.001254 -0.034471 0.527161 Mulliken atomic charges: 1 1 C -0.547720 2 C 0.193626 3 C -0.547623 4 C -0.547698 5 C 0.193480 6 C -0.547621 7 H 0.183743 8 H 0.161337 9 H 0.161329 10 H 0.186496 11 H 0.183718 12 H 0.186461 13 H 0.183746 14 H 0.186484 15 H 0.186506 16 H 0.183735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.177515 2 C 0.354963 3 C -0.177393 4 C -0.177457 5 C 0.354809 6 C -0.177407 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.973935 2 C -0.262987 3 C -0.973914 4 C -0.974239 5 C -0.262843 6 C -0.974379 7 H 0.506685 8 H 0.417104 9 H 0.417217 10 H 0.390529 11 H 0.506517 12 H 0.390273 13 H 0.506655 14 H 0.390314 15 H 0.390457 16 H 0.506547 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.076977 2 C 0.154117 3 C -0.076945 4 C -0.077235 5 C 0.154374 6 C -0.077333 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): = 589.4969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0003 Z= 0.0371 Tot= 0.0371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0624 YY= -36.5762 ZZ= -36.3445 XY= -0.0003 XZ= 0.0010 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4013 YY= 3.0848 ZZ= 3.3165 XY= -0.0003 XZ= 0.0010 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0003 ZZZ= 0.9240 XYY= 0.0027 XXY= 0.0016 XXZ= -2.4380 XZZ= -0.0010 YZZ= 0.0000 YYZ= -1.6694 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -463.4377 YYYY= -325.9676 ZZZZ= -100.2565 XXXY= -0.0021 XXXZ= 0.0086 YYYX= -0.0038 YYYZ= -0.0006 ZZZX= -0.0007 ZZZY= -0.0006 XXYY= -125.5393 XXZZ= -81.2058 YYZZ= -72.0922 XXYZ= -0.0002 YYXZ= -0.0005 ZZXY= 0.0014 N-N= 2.288337301666D+02 E-N=-1.000398179635D+03 KE= 2.334241164986D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 138.113 0.002 139.115 -0.004 -0.011 83.851 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 0.000457574 0.007925649 -0.001497685 2 6 0.008659608 -0.000008681 0.003767930 3 6 0.000408664 -0.007925652 -0.001482560 4 6 -0.000404274 -0.007943846 -0.001494780 5 6 -0.008681955 0.000005177 0.003785050 6 6 -0.000461502 0.007941592 -0.001484122 7 1 0.002187146 0.008255590 0.003882371 8 1 0.001841180 0.000001432 0.010001925 9 1 -0.001822928 0.000002240 0.010009489 10 1 -0.000195262 0.001331928 -0.009275163 11 1 -0.002192566 0.008261742 0.003868913 12 1 0.000200992 0.001344851 -0.009272752 13 1 0.002187449 -0.008251781 0.003880273 14 1 0.000217340 -0.001343374 -0.009278001 15 1 -0.000205579 -0.001337402 -0.009279090 16 1 -0.002195887 -0.008259463 0.003868203 ------------------------------------------------------------------- Cartesian Forces: Max 0.010009489 RMS 0.005304846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018969911 RMS 0.003803068 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 --- -0.01467 0.00127 0.00471 0.00506 0.00657 Eigenvalues --- 0.01092 0.01196 0.01292 0.01481 0.01503 Eigenvalues --- 0.01553 0.01730 0.01742 0.01807 0.02385 Eigenvalues --- 0.02548 0.03404 0.04613 0.05845 0.06473 Eigenvalues --- 0.07779 0.07834 0.08396 0.09028 0.09097 Eigenvalues --- 0.09584 0.09678 0.10032 0.28452 0.28803 Eigenvalues --- 0.29079 0.29176 0.29643 0.29952 0.32475 Eigenvalues --- 0.33218 0.37495 0.37981 0.39377 0.40563 Eigenvalues --- 0.41987 0.55145 Eigenvectors required to have negative eigenvalues: R10 R2 R14 R16 R5 1 -0.33768 0.33748 -0.23229 -0.23228 0.23224 R22 D59 D51 D24 D14 1 0.23219 -0.13369 -0.13369 0.13362 0.13353 RFO step: Lambda0=2.019062223D-08 Lambda=-6.41964921D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.01897329 RMS(Int)= 0.00009158 Iteration 2 RMS(Cart)= 0.00007003 RMS(Int)= 0.00004898 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.01895 0.00000 0.02796 0.02796 2.63843 R2 4.04444 -0.00092 0.00000 0.09468 0.09481 4.13925 R3 2.02942 0.00673 0.00000 0.01976 0.01967 2.04909 R4 4.56911 0.00223 0.00000 0.06668 0.06657 4.63568 R5 4.86057 0.00278 0.00000 0.09313 0.09320 4.95377 R6 2.03004 0.00702 0.00000 0.02005 0.02010 2.05014 R7 2.61064 0.01894 0.00000 0.02783 0.02783 2.63847 R8 5.25235 0.00453 0.00000 0.09479 0.09478 5.34713 R9 2.03406 0.01017 0.00000 0.02295 0.02295 2.05701 R10 4.04363 -0.00093 0.00000 0.09537 0.09550 4.13913 R11 2.02944 0.00673 0.00000 0.01974 0.01965 2.04909 R12 2.03002 0.00702 0.00000 0.02006 0.02011 2.05014 R13 4.56871 0.00223 0.00000 0.06703 0.06692 4.63563 R14 4.85984 0.00277 0.00000 0.09365 0.09372 4.95357 R15 2.61057 0.01897 0.00000 0.02788 0.02788 2.63846 R16 4.85987 0.00277 0.00000 0.09362 0.09370 4.95356 R17 4.56860 0.00223 0.00000 0.06717 0.06705 4.63565 R18 2.03002 0.00702 0.00000 0.02006 0.02011 2.05014 R19 2.02944 0.00673 0.00000 0.01974 0.01965 2.04909 R20 2.61046 0.01896 0.00000 0.02798 0.02798 2.63845 R21 2.03407 0.01017 0.00000 0.02296 0.02296 2.05702 R22 4.86038 0.00277 0.00000 0.09314 0.09321 4.95359 R23 2.03002 0.00702 0.00000 0.02006 0.02011 2.05013 R24 2.02944 0.00673 0.00000 0.01975 0.01966 2.04910 R25 4.56929 0.00223 0.00000 0.06673 0.06662 4.63590 A1 1.80425 -0.00065 0.00000 -0.00254 -0.00254 1.80171 A2 2.08844 0.00094 0.00000 0.00302 0.00298 2.09143 A3 2.00918 0.00031 0.00000 -0.00238 -0.00237 2.00681 A4 2.02176 0.00023 0.00000 -0.00354 -0.00353 2.01823 A5 2.07422 0.00098 0.00000 0.00684 0.00675 2.08097 A6 1.93803 -0.00035 0.00000 -0.00441 -0.00440 1.93364 A7 1.34150 -0.00141 0.00000 0.00120 0.00116 1.34266 A8 2.00171 -0.00150 0.00000 0.00039 0.00026 2.00198 A9 0.73932 0.00185 0.00000 -0.00584 -0.00579 0.73353 A10 1.13491 -0.00159 0.00000 -0.01313 -0.01306 1.12185 A11 1.77105 -0.00023 0.00000 -0.01720 -0.01713 1.75391 A12 2.12346 0.00196 0.00000 0.01074 0.01075 2.13421 A13 1.33734 0.00065 0.00000 0.00254 0.00254 1.33987 A14 2.05018 -0.00089 0.00000 -0.00407 -0.00409 2.04608 A15 1.33714 0.00066 0.00000 0.00269 0.00269 1.33983 A16 2.05013 -0.00089 0.00000 -0.00404 -0.00406 2.04608 A17 1.73654 -0.00041 0.00000 0.00460 0.00464 1.74117 A18 1.80444 -0.00065 0.00000 -0.00269 -0.00269 1.80175 A19 2.08832 0.00094 0.00000 0.00312 0.00309 2.09141 A20 2.07422 0.00097 0.00000 0.00686 0.00676 2.08099 A21 2.00915 0.00031 0.00000 -0.00245 -0.00245 2.00670 A22 2.02216 0.00023 0.00000 -0.00376 -0.00375 2.01840 A23 2.00166 -0.00150 0.00000 0.00045 0.00032 2.00198 A24 1.93840 -0.00035 0.00000 -0.00458 -0.00457 1.93383 A25 1.34157 -0.00141 0.00000 0.00116 0.00112 1.34268 A26 1.13489 -0.00159 0.00000 -0.01319 -0.01313 1.12177 A27 1.77088 -0.00022 0.00000 -0.01724 -0.01717 1.75372 A28 0.73942 0.00185 0.00000 -0.00591 -0.00586 0.73356 A29 1.80439 -0.00065 0.00000 -0.00262 -0.00262 1.80178 A30 2.02231 0.00022 0.00000 -0.00387 -0.00386 2.01845 A31 2.00890 0.00031 0.00000 -0.00221 -0.00221 2.00669 A32 2.07449 0.00097 0.00000 0.00667 0.00658 2.08107 A33 2.08805 0.00096 0.00000 0.00331 0.00327 2.09132 A34 0.73942 0.00185 0.00000 -0.00591 -0.00586 0.73356 A35 1.77062 -0.00021 0.00000 -0.01704 -0.01698 1.75365 A36 1.34156 -0.00141 0.00000 0.00117 0.00113 1.34269 A37 1.13494 -0.00159 0.00000 -0.01325 -0.01318 1.12176 A38 1.93874 -0.00035 0.00000 -0.00486 -0.00485 1.93389 A39 2.00167 -0.00150 0.00000 0.00043 0.00030 2.00197 A40 1.33720 0.00065 0.00000 0.00262 0.00261 1.33982 A41 1.33731 0.00065 0.00000 0.00252 0.00251 1.33982 A42 1.73681 -0.00041 0.00000 0.00459 0.00462 1.74143 A43 2.12392 0.00196 0.00000 0.01048 0.01049 2.13441 A44 2.04992 -0.00089 0.00000 -0.00391 -0.00393 2.04599 A45 2.04998 -0.00089 0.00000 -0.00395 -0.00397 2.04601 A46 1.80429 -0.00066 0.00000 -0.00252 -0.00251 1.80178 A47 2.02236 0.00022 0.00000 -0.00380 -0.00379 2.01857 A48 2.07466 0.00096 0.00000 0.00653 0.00644 2.08110 A49 2.08802 0.00096 0.00000 0.00331 0.00328 2.09130 A50 2.00858 0.00031 0.00000 -0.00204 -0.00204 2.00654 A51 1.77023 -0.00021 0.00000 -0.01681 -0.01674 1.75349 A52 1.34158 -0.00141 0.00000 0.00120 0.00115 1.34274 A53 0.73934 0.00185 0.00000 -0.00584 -0.00580 0.73354 A54 2.00169 -0.00150 0.00000 0.00040 0.00027 2.00196 A55 1.13483 -0.00159 0.00000 -0.01315 -0.01308 1.12175 A56 1.93895 -0.00036 0.00000 -0.00487 -0.00486 1.93408 D1 1.13069 0.00028 0.00000 -0.00054 -0.00054 1.13015 D2 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00017 D3 -1.63809 -0.00004 0.00000 -0.00749 -0.00750 -1.64559 D4 3.07210 0.00007 0.00000 -0.00437 -0.00438 3.06772 D5 1.94168 -0.00021 0.00000 -0.00394 -0.00394 1.93774 D6 0.30332 -0.00026 0.00000 -0.01132 -0.01134 0.29198 D7 0.69276 -0.00094 0.00000 0.00249 0.00248 0.69524 D8 -0.43766 -0.00123 0.00000 0.00292 0.00292 -0.43474 D9 -2.07602 -0.00127 0.00000 -0.00446 -0.00447 -2.08049 D10 1.51617 0.00125 0.00000 -0.00531 -0.00524 1.51093 D11 0.38575 0.00097 0.00000 -0.00487 -0.00480 0.38095 D12 -1.25261 0.00093 0.00000 -0.01226 -0.01220 -1.26481 D13 -0.60032 0.00049 0.00000 0.01687 0.01687 -0.58346 D14 -1.73074 0.00021 0.00000 0.01730 0.01730 -1.71344 D15 2.91408 0.00016 0.00000 0.00992 0.00991 2.92399 D16 -0.00055 0.00000 0.00000 0.00021 0.00021 -0.00034 D17 -1.13057 -0.00028 0.00000 0.00057 0.00057 -1.13000 D18 -3.07222 -0.00007 0.00000 0.00456 0.00457 -3.06765 D19 0.60059 -0.00048 0.00000 -0.01705 -0.01705 0.58354 D20 -0.69246 0.00094 0.00000 -0.00256 -0.00255 -0.69501 D21 -1.51604 -0.00125 0.00000 0.00537 0.00531 -1.51073 D22 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D23 -1.94170 0.00021 0.00000 0.00405 0.00406 -1.93765 D24 1.73111 -0.00020 0.00000 -0.01756 -0.01756 1.71355 D25 0.43806 0.00123 0.00000 -0.00307 -0.00307 0.43499 D26 -0.38552 -0.00097 0.00000 0.00486 0.00479 -0.38073 D27 1.63822 0.00004 0.00000 0.00751 0.00752 1.64574 D28 -0.30343 0.00025 0.00000 0.01150 0.01152 -0.29191 D29 -2.91380 -0.00016 0.00000 -0.01011 -0.01010 -2.92390 D30 2.07633 0.00127 0.00000 0.00439 0.00440 2.08073 D31 1.25275 -0.00093 0.00000 0.01232 0.01226 1.26500 D32 2.22854 0.00160 0.00000 0.00958 0.00959 2.23813 D33 -0.00043 0.00000 0.00000 0.00016 0.00016 -0.00026 D34 -2.02757 0.00080 0.00000 0.00490 0.00490 -2.02267 D35 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D36 -2.22887 -0.00159 0.00000 -0.00951 -0.00952 -2.23840 D37 2.02717 -0.00080 0.00000 -0.00478 -0.00478 2.02238 D38 -2.02725 0.00080 0.00000 0.00472 0.00473 -2.02253 D39 2.02697 -0.00080 0.00000 -0.00470 -0.00470 2.02227 D40 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00014 D41 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D42 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D43 1.13021 0.00028 0.00000 -0.00040 -0.00040 1.12981 D44 -1.63872 -0.00004 0.00000 -0.00731 -0.00732 -1.64604 D45 0.38529 0.00097 0.00000 -0.00463 -0.00456 0.38073 D46 1.51556 0.00125 0.00000 -0.00509 -0.00502 1.51054 D47 -1.25337 0.00093 0.00000 -0.01200 -0.01194 -1.26531 D48 -0.43827 -0.00122 0.00000 0.00327 0.00327 -0.43500 D49 0.69200 -0.00094 0.00000 0.00281 0.00281 0.69481 D50 -2.07693 -0.00127 0.00000 -0.00410 -0.00411 -2.08104 D51 -1.73136 0.00021 0.00000 0.01779 0.01779 -1.71357 D52 -0.60109 0.00049 0.00000 0.01733 0.01733 -0.58376 D53 2.91317 0.00017 0.00000 0.01042 0.01041 2.92358 D54 1.94141 -0.00020 0.00000 -0.00377 -0.00378 1.93763 D55 3.07168 0.00008 0.00000 -0.00423 -0.00424 3.06744 D56 0.30275 -0.00024 0.00000 -0.01114 -0.01115 0.29159 D57 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00017 D58 -0.38492 -0.00097 0.00000 0.00450 0.00443 -0.38049 D59 1.73135 -0.00022 0.00000 -0.01765 -0.01764 1.71371 D60 -1.94109 0.00020 0.00000 0.00357 0.00357 -1.93752 D61 0.43848 0.00122 0.00000 -0.00327 -0.00327 0.43521 D62 -1.12994 -0.00028 0.00000 0.00030 0.00030 -1.12964 D63 -1.51514 -0.00125 0.00000 0.00490 0.00484 -1.51030 D64 0.60113 -0.00050 0.00000 -0.01724 -0.01723 0.58390 D65 -3.07131 -0.00008 0.00000 0.00397 0.00398 -3.06733 D66 -0.69174 0.00094 0.00000 -0.00287 -0.00286 -0.69460 D67 1.63898 0.00004 0.00000 0.00722 0.00723 1.64621 D68 1.25378 -0.00093 0.00000 0.01182 0.01176 1.26555 D69 -2.91313 -0.00017 0.00000 -0.01032 -0.01031 -2.92344 D70 -0.30239 0.00025 0.00000 0.01089 0.01091 -0.29148 D71 2.07718 0.00127 0.00000 0.00405 0.00406 2.08125 Item Value Threshold Converged? Maximum Force 0.018970 0.000450 NO RMS Force 0.003803 0.000300 NO Maximum Displacement 0.060751 0.001800 NO RMS Displacement 0.018984 0.001200 NO Predicted change in Energy=-3.477785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095197 1.222796 -0.179652 2 6 0 1.414758 0.000037 0.413738 3 6 0 1.095202 -1.222821 -0.179492 4 6 0 -1.095131 -1.222867 -0.179593 5 6 0 -1.414824 -0.000037 0.413609 6 6 0 -1.095199 1.222886 -0.179425 7 1 0 1.300216 2.148005 0.347349 8 1 0 1.599272 0.000107 1.486510 9 1 0 -1.599714 -0.000124 1.486321 10 1 0 -1.105093 1.305927 -1.261081 11 1 0 -1.300147 2.147880 0.347991 12 1 0 1.105004 1.305354 -1.261350 13 1 0 1.300175 -2.147944 0.347680 14 1 0 1.105086 -1.305565 -1.261172 15 1 0 -1.104899 -1.305698 -1.261267 16 1 0 -1.300117 -2.147960 0.347629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.445617 1.396216 0.000000 4 C 3.283108 2.854308 2.190333 0.000000 5 C 2.854380 2.829582 2.854331 1.396211 0.000000 6 C 2.190396 2.854310 3.283191 2.445752 1.396205 7 H 1.084331 2.152045 3.417903 4.168708 3.462646 8 H 2.127242 1.088525 2.127252 3.395787 3.199358 9 H 3.396107 3.199605 3.395953 2.127198 1.088529 10 H 2.453095 3.295454 3.522172 2.750366 2.146174 11 H 2.621422 3.462407 4.168640 3.417939 2.151977 12 H 1.084888 2.146094 2.749942 3.521746 3.295310 13 H 3.417891 2.152048 1.084332 2.621312 3.462524 14 H 2.749981 2.146116 1.084885 2.453081 3.295336 15 H 3.521874 3.295338 2.453069 1.084885 2.146163 16 H 4.168639 3.462485 2.621315 1.084334 2.151996 6 7 8 9 10 6 C 0.000000 7 H 2.621326 0.000000 8 H 3.395689 2.449610 0.000000 9 H 2.127204 3.784351 3.198986 0.000000 10 H 1.084884 3.013578 4.070383 3.081986 0.000000 11 H 1.084336 2.600363 3.783621 2.449379 1.826484 12 H 2.453214 1.826493 3.081997 4.070561 2.210097 13 H 4.168711 4.295949 2.449595 3.784044 4.505846 14 H 3.522002 3.814782 3.082006 4.070483 3.421225 15 H 2.750311 4.505584 4.070374 3.081981 2.611625 16 H 3.417950 5.021658 3.783874 2.449403 3.815143 11 12 13 14 15 11 H 0.000000 12 H 3.014063 0.000000 13 H 5.021531 3.814753 0.000000 14 H 4.505644 2.610920 1.826490 0.000000 15 H 3.815106 3.420711 3.013713 2.209984 0.000000 16 H 4.295840 4.505419 2.600292 3.013780 1.826488 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 1.095132 -1.222859 0.179080 2 6 0 1.414762 -0.000118 -0.414309 3 6 0 1.095276 1.222758 0.178921 4 6 0 -1.095057 1.222927 0.179022 5 6 0 -1.414820 0.000116 -0.414181 6 6 0 -1.095264 -1.222825 0.178854 7 1 0 1.300099 -2.148080 -0.347920 8 1 0 1.599277 -0.000199 -1.487081 9 1 0 -1.599710 0.000214 -1.486892 10 1 0 -1.105163 -1.305865 1.260510 11 1 0 -1.300264 -2.147807 -0.348562 12 1 0 1.104934 -1.305418 1.260778 13 1 0 1.300301 2.147869 -0.348251 14 1 0 1.105164 1.305502 1.260601 15 1 0 -1.104820 1.305760 1.260695 16 1 0 -1.299991 2.148033 -0.348200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4234325 3.6225763 2.2997576 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6220837464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=12872294. SCF Done: E(RB3LYP) = -234.503531083 A.U. after 10 cycles Convg = 0.5560D-08 -V/T = 2.0061 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 0.002138228 0.001122753 -0.000185931 2 6 0.001431528 -0.000004650 0.000543140 3 6 0.002131597 -0.001119113 -0.000183917 4 6 -0.002134126 -0.001118839 -0.000192072 5 6 -0.001440653 -0.000000774 0.000560088 6 6 -0.002141484 0.001120209 -0.000191974 7 1 0.000833586 0.001374978 0.000667760 8 1 0.000452423 0.000000186 0.001465434 9 1 -0.000439017 0.000000693 0.001468235 10 1 -0.000190204 0.000203963 -0.001486424 11 1 -0.000837227 0.001375602 0.000662047 12 1 0.000194200 0.000208578 -0.001484224 13 1 0.000834695 -0.001374606 0.000667134 14 1 0.000198977 -0.000208074 -0.001485574 15 1 -0.000193879 -0.000205231 -0.001486400 16 1 -0.000838643 -0.001375674 0.000662677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141484 RMS 0.001061951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002859494 RMS 0.000607136 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 --- -0.01467 0.00127 0.00506 0.00507 0.00664 Eigenvalues --- 0.01092 0.01196 0.01291 0.01480 0.01503 Eigenvalues --- 0.01552 0.01729 0.01742 0.01794 0.02366 Eigenvalues --- 0.02548 0.03404 0.04613 0.05844 0.06473 Eigenvalues --- 0.07778 0.07834 0.08394 0.09028 0.09096 Eigenvalues --- 0.09583 0.09677 0.10030 0.28450 0.28801 Eigenvalues --- 0.29076 0.29141 0.29633 0.29949 0.32472 Eigenvalues --- 0.33214 0.37495 0.37952 0.39376 0.40562 Eigenvalues --- 0.41983 0.54829 Eigenvectors required to have negative eigenvalues: R10 R2 R5 R14 R16 1 -0.33899 0.33890 0.23275 -0.23270 -0.23268 R22 D59 D51 D24 D14 1 0.23268 -0.13400 -0.13398 0.13393 0.13386 RFO step: Lambda0=2.976621649D-10 Lambda=-9.47277606D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.01394287 RMS(Int)= 0.00014867 Iteration 2 RMS(Cart)= 0.00011795 RMS(Int)= 0.00010510 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63843 0.00286 0.00000 0.00249 0.00248 2.64092 R2 4.13925 0.00054 0.00000 0.10872 0.10871 4.24796 R3 2.04909 0.00100 0.00000 0.00356 0.00337 2.05246 R4 4.63568 0.00074 0.00000 0.06875 0.06873 4.70441 R5 4.95377 0.00100 0.00000 0.09850 0.09860 5.05237 R6 2.05014 0.00101 0.00000 0.00349 0.00343 2.05358 R7 2.63847 0.00286 0.00000 0.00245 0.00244 2.64091 R8 5.34713 0.00133 0.00000 0.05206 0.05215 5.39928 R9 2.05701 0.00152 0.00000 0.00426 0.00426 2.06127 R10 4.13913 0.00054 0.00000 0.10883 0.10882 4.24795 R11 2.04909 0.00100 0.00000 0.00356 0.00337 2.05246 R12 2.05014 0.00101 0.00000 0.00349 0.00343 2.05357 R13 4.63563 0.00074 0.00000 0.06879 0.06878 4.70441 R14 4.95357 0.00100 0.00000 0.09863 0.09873 5.05230 R15 2.63846 0.00286 0.00000 0.00246 0.00245 2.64091 R16 4.95356 0.00100 0.00000 0.09865 0.09875 5.05231 R17 4.63565 0.00074 0.00000 0.06879 0.06878 4.70443 R18 2.05014 0.00101 0.00000 0.00349 0.00343 2.05357 R19 2.04909 0.00100 0.00000 0.00355 0.00336 2.05246 R20 2.63845 0.00286 0.00000 0.00248 0.00247 2.64092 R21 2.05702 0.00152 0.00000 0.00425 0.00425 2.06127 R22 4.95359 0.00100 0.00000 0.09861 0.09871 5.05230 R23 2.05013 0.00101 0.00000 0.00349 0.00344 2.05357 R24 2.04910 0.00100 0.00000 0.00355 0.00336 2.05246 R25 4.63590 0.00074 0.00000 0.06862 0.06861 4.70451 A1 1.80171 -0.00010 0.00000 -0.01124 -0.01119 1.79052 A2 2.09143 0.00013 0.00000 0.00377 0.00365 2.09508 A3 2.00681 0.00002 0.00000 -0.01276 -0.01269 1.99412 A4 2.01823 0.00000 0.00000 -0.01427 -0.01422 2.00400 A5 2.08097 0.00016 0.00000 0.00599 0.00580 2.08677 A6 1.93364 -0.00007 0.00000 -0.00290 -0.00293 1.93071 A7 1.34266 -0.00017 0.00000 0.00627 0.00620 1.34886 A8 2.00198 -0.00019 0.00000 0.00471 0.00449 2.00647 A9 0.73353 0.00019 0.00000 -0.01145 -0.01137 0.72216 A10 1.12185 -0.00027 0.00000 -0.01025 -0.01022 1.11163 A11 1.75391 -0.00013 0.00000 -0.01830 -0.01830 1.73561 A12 2.13421 0.00033 0.00000 0.00991 0.00983 2.14404 A13 1.33987 0.00010 0.00000 0.01124 0.01119 1.35107 A14 2.04608 -0.00014 0.00000 -0.00008 -0.00026 2.04583 A15 1.33983 0.00010 0.00000 0.01127 0.01123 1.35106 A16 2.04608 -0.00014 0.00000 -0.00007 -0.00025 2.04583 A17 1.74117 -0.00002 0.00000 0.00542 0.00545 1.74663 A18 1.80175 -0.00010 0.00000 -0.01127 -0.01122 1.79053 A19 2.09141 0.00013 0.00000 0.00379 0.00367 2.09508 A20 2.08099 0.00016 0.00000 0.00597 0.00579 2.08678 A21 2.00670 0.00002 0.00000 -0.01269 -0.01262 1.99408 A22 2.01840 0.00000 0.00000 -0.01439 -0.01434 2.00406 A23 2.00198 -0.00019 0.00000 0.00471 0.00449 2.00647 A24 1.93383 -0.00007 0.00000 -0.00304 -0.00306 1.93076 A25 1.34268 -0.00017 0.00000 0.00625 0.00618 1.34886 A26 1.12177 -0.00027 0.00000 -0.01020 -0.01017 1.11160 A27 1.75372 -0.00013 0.00000 -0.01817 -0.01818 1.73554 A28 0.73356 0.00019 0.00000 -0.01146 -0.01139 0.72217 A29 1.80178 -0.00010 0.00000 -0.01127 -0.01123 1.79055 A30 2.01845 0.00000 0.00000 -0.01444 -0.01440 2.00405 A31 2.00669 0.00002 0.00000 -0.01263 -0.01256 1.99413 A32 2.08107 0.00016 0.00000 0.00590 0.00571 2.08678 A33 2.09132 0.00014 0.00000 0.00387 0.00375 2.09507 A34 0.73356 0.00019 0.00000 -0.01147 -0.01139 0.72217 A35 1.75365 -0.00013 0.00000 -0.01809 -0.01810 1.73555 A36 1.34269 -0.00017 0.00000 0.00625 0.00617 1.34886 A37 1.12176 -0.00027 0.00000 -0.01020 -0.01017 1.11159 A38 1.93389 -0.00007 0.00000 -0.00314 -0.00316 1.93073 A39 2.00197 -0.00019 0.00000 0.00472 0.00450 2.00647 A40 1.33982 0.00010 0.00000 0.01127 0.01122 1.35104 A41 1.33982 0.00010 0.00000 0.01127 0.01122 1.35104 A42 1.74143 -0.00002 0.00000 0.00525 0.00528 1.74671 A43 2.13441 0.00032 0.00000 0.00974 0.00965 2.14406 A44 2.04599 -0.00014 0.00000 0.00000 -0.00017 2.04582 A45 2.04601 -0.00014 0.00000 -0.00002 -0.00019 2.04582 A46 1.80178 -0.00010 0.00000 -0.01127 -0.01122 1.79055 A47 2.01857 0.00000 0.00000 -0.01452 -0.01447 2.00409 A48 2.08110 0.00016 0.00000 0.00587 0.00568 2.08678 A49 2.09130 0.00014 0.00000 0.00388 0.00377 2.09507 A50 2.00654 0.00002 0.00000 -0.01253 -0.01246 1.99408 A51 1.75349 -0.00013 0.00000 -0.01797 -0.01798 1.73551 A52 1.34274 -0.00017 0.00000 0.00622 0.00615 1.34889 A53 0.73354 0.00019 0.00000 -0.01145 -0.01138 0.72216 A54 2.00196 -0.00019 0.00000 0.00473 0.00451 2.00647 A55 1.12175 -0.00027 0.00000 -0.01019 -0.01016 1.11159 A56 1.93408 -0.00008 0.00000 -0.00325 -0.00327 1.93081 D1 1.13015 0.00003 0.00000 0.01819 0.01822 1.14837 D2 0.00017 0.00000 0.00000 -0.00012 -0.00012 0.00005 D3 -1.64559 -0.00005 0.00000 -0.01193 -0.01196 -1.65755 D4 3.06772 -0.00002 0.00000 0.00999 0.01005 3.07777 D5 1.93774 -0.00006 0.00000 -0.00831 -0.00830 1.92944 D6 0.29198 -0.00011 0.00000 -0.02012 -0.02013 0.27185 D7 0.69524 -0.00010 0.00000 0.02686 0.02681 0.72205 D8 -0.43474 -0.00013 0.00000 0.00855 0.00846 -0.42628 D9 -2.08049 -0.00018 0.00000 -0.00325 -0.00338 -2.08387 D10 1.51093 0.00012 0.00000 0.00849 0.00875 1.51968 D11 0.38095 0.00009 0.00000 -0.00982 -0.00959 0.37135 D12 -1.26481 0.00004 0.00000 -0.02162 -0.02143 -1.28624 D13 -0.58346 0.00017 0.00000 0.04281 0.04285 -0.54061 D14 -1.71344 0.00013 0.00000 0.02450 0.02450 -1.68893 D15 2.92399 0.00008 0.00000 0.01270 0.01267 2.93666 D16 -0.00034 0.00000 0.00000 0.00025 0.00025 -0.00009 D17 -1.13000 -0.00003 0.00000 -0.01828 -0.01832 -1.14831 D18 -3.06765 0.00002 0.00000 -0.01003 -0.01009 -3.07774 D19 0.58354 -0.00016 0.00000 -0.04287 -0.04292 0.54063 D20 -0.69501 0.00010 0.00000 -0.02701 -0.02695 -0.72197 D21 -1.51073 -0.00012 0.00000 -0.00861 -0.00887 -1.51961 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D23 -1.93765 0.00005 0.00000 0.00826 0.00824 -1.92940 D24 1.71355 -0.00013 0.00000 -0.02458 -0.02459 1.68896 D25 0.43499 0.00013 0.00000 -0.00872 -0.00862 0.42636 D26 -0.38073 -0.00009 0.00000 0.00969 0.00946 -0.37128 D27 1.64574 0.00005 0.00000 0.01183 0.01186 1.65760 D28 -0.29191 0.00011 0.00000 0.02008 0.02009 -0.27182 D29 -2.92390 -0.00008 0.00000 -0.01276 -0.01274 -2.93664 D30 2.08073 0.00018 0.00000 0.00310 0.00323 2.08395 D31 1.26500 -0.00004 0.00000 0.02150 0.02131 1.28631 D32 2.23813 0.00027 0.00000 0.00032 0.00048 2.23861 D33 -0.00026 0.00000 0.00000 0.00019 0.00019 -0.00007 D34 -2.02267 0.00014 0.00000 0.00026 0.00034 -2.02233 D35 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D36 -2.23840 -0.00027 0.00000 -0.00016 -0.00032 -2.23871 D37 2.02238 -0.00014 0.00000 -0.00008 -0.00016 2.02222 D38 -2.02253 0.00014 0.00000 0.00014 0.00022 -2.02230 D39 2.02227 -0.00014 0.00000 0.00001 -0.00007 2.02220 D40 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00005 D41 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D42 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D43 1.12981 0.00003 0.00000 0.01844 0.01848 1.14829 D44 -1.64604 -0.00005 0.00000 -0.01159 -0.01162 -1.65766 D45 0.38073 0.00009 0.00000 -0.00963 -0.00940 0.37133 D46 1.51054 0.00012 0.00000 0.00880 0.00906 1.51960 D47 -1.26531 0.00004 0.00000 -0.02124 -0.02104 -1.28635 D48 -0.43500 -0.00012 0.00000 0.00877 0.00868 -0.42632 D49 0.69481 -0.00009 0.00000 0.02720 0.02714 0.72195 D50 -2.08104 -0.00018 0.00000 -0.00283 -0.00296 -2.08400 D51 -1.71357 0.00014 0.00000 0.02464 0.02464 -1.68893 D52 -0.58376 0.00017 0.00000 0.04306 0.04311 -0.54065 D53 2.92358 0.00008 0.00000 0.01303 0.01300 2.93658 D54 1.93763 -0.00005 0.00000 -0.00821 -0.00819 1.92944 D55 3.06744 -0.00002 0.00000 0.01022 0.01027 3.07772 D56 0.29159 -0.00010 0.00000 -0.01981 -0.01983 0.27177 D57 0.00017 0.00000 0.00000 -0.00012 -0.00012 0.00005 D58 -0.38049 -0.00009 0.00000 0.00948 0.00925 -0.37124 D59 1.71371 -0.00014 0.00000 -0.02472 -0.02473 1.68898 D60 -1.93752 0.00005 0.00000 0.00811 0.00810 -1.92942 D61 0.43521 0.00012 0.00000 -0.00890 -0.00881 0.42640 D62 -1.12964 -0.00003 0.00000 -0.01855 -0.01859 -1.14823 D63 -1.51030 -0.00012 0.00000 -0.00895 -0.00922 -1.51952 D64 0.58390 -0.00017 0.00000 -0.04315 -0.04319 0.54071 D65 -3.06733 0.00002 0.00000 -0.01031 -0.01037 -3.07769 D66 -0.69460 0.00009 0.00000 -0.02733 -0.02728 -0.72188 D67 1.64621 0.00005 0.00000 0.01148 0.01152 1.65772 D68 1.26555 -0.00004 0.00000 0.02108 0.02089 1.28644 D69 -2.92344 -0.00009 0.00000 -0.01312 -0.01309 -2.93653 D70 -0.29148 0.00010 0.00000 0.01972 0.01974 -0.27174 D71 2.08125 0.00018 0.00000 0.00271 0.00283 2.08408 Item Value Threshold Converged? Maximum Force 0.002859 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.054456 0.001800 NO RMS Displacement 0.013961 0.001200 NO Predicted change in Energy=-5.254889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123943 1.227250 -0.180265 2 6 0 1.428568 0.000016 0.414831 3 6 0 1.123969 -1.227248 -0.180209 4 6 0 -1.123948 -1.227260 -0.180252 5 6 0 -1.428610 -0.000025 0.414816 6 6 0 -1.123982 1.227257 -0.180185 7 1 0 1.327513 2.153568 0.349018 8 1 0 1.619366 0.000044 1.488791 9 1 0 -1.619512 -0.000060 1.488759 10 1 0 -1.115869 1.310494 -1.263666 11 1 0 -1.327554 2.153529 0.349176 12 1 0 1.115811 1.310397 -1.263754 13 1 0 1.327526 -2.153539 0.349123 14 1 0 1.115858 -1.310450 -1.263691 15 1 0 -1.115782 -1.310427 -1.263737 16 1 0 -1.327511 -2.153571 0.349041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397512 0.000000 3 C 2.454499 1.397508 0.000000 4 C 3.328308 2.894074 2.247916 0.000000 5 C 2.894108 2.857178 2.894096 1.397508 0.000000 6 C 2.247925 2.894076 3.328345 2.454517 1.397514 7 H 1.086115 2.156926 3.428036 4.209487 3.498358 8 H 2.130077 1.090777 2.130076 3.437696 3.231653 9 H 3.437802 3.231736 3.437751 2.130071 1.090778 10 H 2.489467 3.317961 3.553996 2.759356 2.152340 11 H 2.673601 3.498305 4.209498 3.428044 2.156924 12 H 1.086705 2.152339 2.759308 3.553899 3.317964 13 H 3.428037 2.156925 1.086113 2.673565 3.498317 14 H 2.759312 2.152335 1.086703 2.489476 3.317969 15 H 3.553884 3.317916 2.489465 1.086702 2.152337 16 H 4.209483 3.498319 2.673562 1.086113 2.156920 6 7 8 9 10 6 C 0.000000 7 H 2.673562 0.000000 8 H 3.437658 2.453962 0.000000 9 H 2.130078 3.823883 3.238879 0.000000 10 H 1.086704 3.046578 4.095706 3.089830 0.000000 11 H 1.086115 2.655067 3.823684 2.453943 1.832151 12 H 2.489519 1.832154 3.089837 4.095806 2.231680 13 H 4.209494 4.307108 2.453963 3.823778 4.535503 14 H 3.553987 3.826885 3.089834 4.095773 3.442376 15 H 2.759347 4.535409 4.095702 3.089828 2.620921 16 H 3.428046 5.059703 3.823764 2.453941 3.826926 11 12 13 14 15 11 H 0.000000 12 H 3.046711 0.000000 13 H 5.059673 3.826885 0.000000 14 H 4.535500 2.620847 1.832150 0.000000 15 H 3.826922 3.442198 3.046622 2.231640 0.000000 16 H 4.307100 4.535417 2.655036 3.046606 1.832150 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 1.123929 -1.227275 0.179645 2 6 0 1.428579 -0.000047 -0.415451 3 6 0 1.124005 1.227223 0.179589 4 6 0 -1.123911 1.227281 0.179632 5 6 0 -1.428599 0.000053 -0.415436 6 6 0 -1.123996 -1.227235 0.179565 7 1 0 1.327479 -2.153597 -0.349638 8 1 0 1.619377 -0.000079 -1.489411 9 1 0 -1.619501 0.000092 -1.489379 10 1 0 -1.115885 -1.310472 1.263046 11 1 0 -1.327588 -2.153504 -0.349796 12 1 0 1.115795 -1.310422 1.263134 13 1 0 1.327581 2.153510 -0.349743 14 1 0 1.115896 1.310425 1.263071 15 1 0 -1.115743 1.310449 1.263117 16 1 0 -1.327455 2.153597 -0.349661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947735 3.5069072 2.2466990 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9545131025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=12872294. SCF Done: E(RB3LYP) = -234.504141894 A.U. after 10 cycles Convg = 0.1449D-08 -V/T = 2.0065 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 0.001102888 -0.000206382 -0.000041732 2 6 -0.000003797 0.000002330 0.000077193 3 6 0.001102281 0.000205249 -0.000044122 4 6 -0.001103627 0.000206045 -0.000045624 5 6 0.000002568 0.000002858 0.000081700 6 6 -0.001103885 -0.000208965 -0.000046112 7 1 0.000286456 0.000108351 0.000063578 8 1 0.000075606 -0.000000069 -0.000078607 9 1 -0.000072300 0.000000224 -0.000078479 10 1 -0.000125764 -0.000004677 -0.000019778 11 1 -0.000287051 0.000108420 0.000063437 12 1 0.000126564 -0.000005021 -0.000018851 13 1 0.000287097 -0.000108916 0.000064381 14 1 0.000127505 0.000004886 -0.000020236 15 1 -0.000126704 0.000004893 -0.000020662 16 1 -0.000287839 -0.000109227 0.000063915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103885 RMS 0.000339784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354236 RMS 0.000085647 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.01467 0.00127 0.00384 0.00506 0.00653 Eigenvalues --- 0.01092 0.01196 0.01287 0.01480 0.01503 Eigenvalues --- 0.01552 0.01729 0.01742 0.01764 0.02333 Eigenvalues --- 0.02547 0.03402 0.04611 0.05837 0.06468 Eigenvalues --- 0.07776 0.07829 0.08389 0.09021 0.09089 Eigenvalues --- 0.09578 0.09674 0.10024 0.28443 0.28794 Eigenvalues --- 0.29064 0.29135 0.29616 0.29938 0.32463 Eigenvalues --- 0.33200 0.37493 0.37948 0.39371 0.40555 Eigenvalues --- 0.41978 0.54783 Eigenvectors required to have negative eigenvalues: R10 R2 R5 R14 R22 1 -0.33882 0.33875 0.23346 -0.23340 0.23338 R16 D59 D51 D24 D14 1 -0.23338 -0.13456 -0.13454 0.13449 0.13443 RFO step: Lambda0=3.075922329D-12 Lambda=-2.01098165D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846439 RMS(Int)= 0.00006795 Iteration 2 RMS(Cart)= 0.00005381 RMS(Int)= 0.00004773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64092 -0.00012 0.00000 -0.00223 -0.00223 2.63868 R2 4.24796 0.00035 0.00000 0.06967 0.06965 4.31762 R3 2.05246 0.00002 0.00000 0.00002 -0.00006 2.05240 R4 4.70441 0.00022 0.00000 0.04516 0.04518 4.74959 R5 5.05237 0.00032 0.00000 0.06179 0.06182 5.11420 R6 2.05358 -0.00005 0.00000 -0.00028 -0.00032 2.05325 R7 2.64091 -0.00012 0.00000 -0.00222 -0.00223 2.63868 R8 5.39928 0.00032 0.00000 0.02420 0.02424 5.42352 R9 2.06127 -0.00006 0.00000 -0.00015 -0.00015 2.06112 R10 4.24795 0.00035 0.00000 0.06969 0.06967 4.31761 R11 2.05246 0.00002 0.00000 0.00002 -0.00005 2.05240 R12 2.05357 -0.00005 0.00000 -0.00028 -0.00032 2.05325 R13 4.70441 0.00022 0.00000 0.04518 0.04519 4.74960 R14 5.05230 0.00032 0.00000 0.06184 0.06188 5.11418 R15 2.64091 -0.00012 0.00000 -0.00222 -0.00223 2.63868 R16 5.05231 0.00032 0.00000 0.06184 0.06188 5.11418 R17 4.70443 0.00022 0.00000 0.04515 0.04517 4.74960 R18 2.05357 -0.00005 0.00000 -0.00028 -0.00032 2.05325 R19 2.05246 0.00002 0.00000 0.00002 -0.00005 2.05240 R20 2.64092 -0.00012 0.00000 -0.00223 -0.00224 2.63868 R21 2.06127 -0.00006 0.00000 -0.00015 -0.00015 2.06112 R22 5.05230 0.00032 0.00000 0.06184 0.06187 5.11417 R23 2.05357 -0.00005 0.00000 -0.00028 -0.00032 2.05325 R24 2.05246 0.00002 0.00000 0.00002 -0.00006 2.05240 R25 4.70451 0.00022 0.00000 0.04510 0.04511 4.74962 A1 1.79052 0.00000 0.00000 -0.00862 -0.00861 1.78191 A2 2.09508 0.00000 0.00000 0.00242 0.00236 2.09744 A3 1.99412 -0.00001 0.00000 -0.00971 -0.00968 1.98444 A4 2.00400 -0.00001 0.00000 -0.01083 -0.01082 1.99319 A5 2.08677 0.00000 0.00000 0.00328 0.00321 2.08998 A6 1.93071 -0.00001 0.00000 -0.00209 -0.00210 1.92861 A7 1.34886 0.00001 0.00000 0.00400 0.00397 1.35282 A8 2.00647 0.00002 0.00000 0.00320 0.00310 2.00958 A9 0.72216 -0.00004 0.00000 -0.00788 -0.00785 0.71431 A10 1.11163 0.00000 0.00000 -0.00466 -0.00466 1.10697 A11 1.73561 -0.00004 0.00000 -0.01043 -0.01044 1.72517 A12 2.14404 -0.00002 0.00000 0.00508 0.00501 2.14905 A13 1.35107 0.00000 0.00000 0.00862 0.00861 1.35968 A14 2.04583 0.00002 0.00000 0.00070 0.00062 2.04645 A15 1.35106 0.00000 0.00000 0.00863 0.00862 1.35967 A16 2.04583 0.00002 0.00000 0.00070 0.00062 2.04645 A17 1.74663 0.00002 0.00000 0.00228 0.00228 1.74891 A18 1.79053 0.00000 0.00000 -0.00863 -0.00861 1.78192 A19 2.09508 0.00000 0.00000 0.00241 0.00235 2.09744 A20 2.08678 0.00000 0.00000 0.00328 0.00321 2.08999 A21 1.99408 -0.00001 0.00000 -0.00968 -0.00966 1.98442 A22 2.00406 -0.00001 0.00000 -0.01087 -0.01085 1.99321 A23 2.00647 0.00002 0.00000 0.00320 0.00311 2.00958 A24 1.93076 -0.00001 0.00000 -0.00212 -0.00213 1.92863 A25 1.34886 0.00001 0.00000 0.00400 0.00397 1.35283 A26 1.11160 0.00000 0.00000 -0.00464 -0.00464 1.10696 A27 1.73554 -0.00004 0.00000 -0.01039 -0.01040 1.72514 A28 0.72217 -0.00004 0.00000 -0.00789 -0.00785 0.71431 A29 1.79055 0.00000 0.00000 -0.00865 -0.00863 1.78192 A30 2.00405 -0.00001 0.00000 -0.01087 -0.01086 1.99320 A31 1.99413 -0.00001 0.00000 -0.00971 -0.00969 1.98444 A32 2.08678 0.00000 0.00000 0.00328 0.00321 2.08999 A33 2.09507 0.00000 0.00000 0.00241 0.00236 2.09743 A34 0.72217 -0.00004 0.00000 -0.00788 -0.00785 0.71431 A35 1.73555 -0.00004 0.00000 -0.01039 -0.01040 1.72515 A36 1.34886 0.00001 0.00000 0.00400 0.00397 1.35283 A37 1.11159 0.00000 0.00000 -0.00463 -0.00463 1.10696 A38 1.93073 -0.00001 0.00000 -0.00211 -0.00212 1.92862 A39 2.00647 0.00002 0.00000 0.00320 0.00311 2.00958 A40 1.35104 0.00000 0.00000 0.00864 0.00863 1.35967 A41 1.35104 0.00000 0.00000 0.00864 0.00863 1.35967 A42 1.74671 0.00002 0.00000 0.00221 0.00221 1.74892 A43 2.14406 -0.00002 0.00000 0.00506 0.00499 2.14905 A44 2.04582 0.00002 0.00000 0.00071 0.00063 2.04645 A45 2.04582 0.00002 0.00000 0.00070 0.00063 2.04645 A46 1.79055 0.00000 0.00000 -0.00864 -0.00863 1.78192 A47 2.00409 -0.00001 0.00000 -0.01089 -0.01088 1.99322 A48 2.08678 0.00000 0.00000 0.00329 0.00322 2.08999 A49 2.09507 0.00000 0.00000 0.00242 0.00236 2.09743 A50 1.99408 -0.00001 0.00000 -0.00968 -0.00965 1.98442 A51 1.73551 -0.00004 0.00000 -0.01037 -0.01038 1.72513 A52 1.34889 0.00001 0.00000 0.00397 0.00395 1.35283 A53 0.72216 -0.00004 0.00000 -0.00788 -0.00785 0.71431 A54 2.00647 0.00002 0.00000 0.00320 0.00311 2.00958 A55 1.11159 0.00000 0.00000 -0.00463 -0.00463 1.10696 A56 1.93081 -0.00001 0.00000 -0.00215 -0.00217 1.92864 D1 1.14837 0.00000 0.00000 0.01548 0.01550 1.16387 D2 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D3 -1.65755 -0.00002 0.00000 -0.00679 -0.00680 -1.66435 D4 3.07777 -0.00001 0.00000 0.00903 0.00905 3.08682 D5 1.92944 -0.00001 0.00000 -0.00649 -0.00648 1.92296 D6 0.27185 -0.00003 0.00000 -0.01325 -0.01325 0.25860 D7 0.72205 0.00004 0.00000 0.02189 0.02186 0.74391 D8 -0.42628 0.00003 0.00000 0.00638 0.00632 -0.41995 D9 -2.08387 0.00001 0.00000 -0.00038 -0.00045 -2.08432 D10 1.51968 -0.00002 0.00000 0.00916 0.00928 1.52896 D11 0.37135 -0.00002 0.00000 -0.00635 -0.00625 0.36510 D12 -1.28624 -0.00004 0.00000 -0.01311 -0.01302 -1.29926 D13 -0.54061 0.00005 0.00000 0.03085 0.03088 -0.50973 D14 -1.68893 0.00004 0.00000 0.01534 0.01534 -1.67359 D15 2.93666 0.00002 0.00000 0.00858 0.00857 2.94523 D16 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D17 -1.14831 0.00000 0.00000 -0.01552 -0.01554 -1.16385 D18 -3.07774 0.00001 0.00000 -0.00905 -0.00907 -3.08681 D19 0.54063 -0.00005 0.00000 -0.03087 -0.03089 0.50974 D20 -0.72197 -0.00004 0.00000 -0.02195 -0.02191 -0.74387 D21 -1.51961 0.00002 0.00000 -0.00921 -0.00933 -1.52893 D22 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D23 -1.92940 0.00001 0.00000 0.00646 0.00646 -1.92295 D24 1.68896 -0.00004 0.00000 -0.01535 -0.01536 1.67360 D25 0.42636 -0.00003 0.00000 -0.00643 -0.00638 0.41999 D26 -0.37128 0.00002 0.00000 0.00630 0.00620 -0.36507 D27 1.65760 0.00002 0.00000 0.00675 0.00676 1.66437 D28 -0.27182 0.00003 0.00000 0.01322 0.01323 -0.25859 D29 -2.93664 -0.00002 0.00000 -0.00859 -0.00858 -2.94522 D30 2.08395 -0.00001 0.00000 0.00033 0.00039 2.08435 D31 1.28631 0.00004 0.00000 0.01306 0.01298 1.29929 D32 2.23861 -0.00002 0.00000 -0.00223 -0.00215 2.23646 D33 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D34 -2.02233 -0.00001 0.00000 -0.00109 -0.00105 -2.02337 D35 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D36 -2.23871 0.00002 0.00000 0.00229 0.00221 -2.23650 D37 2.02222 0.00001 0.00000 0.00115 0.00111 2.02333 D38 -2.02230 -0.00001 0.00000 -0.00111 -0.00107 -2.02337 D39 2.02220 0.00001 0.00000 0.00117 0.00113 2.02333 D40 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D41 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D42 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D43 1.14829 0.00000 0.00000 0.01555 0.01557 1.16386 D44 -1.65766 -0.00002 0.00000 -0.00669 -0.00670 -1.66436 D45 0.37133 -0.00002 0.00000 -0.00633 -0.00623 0.36510 D46 1.51960 -0.00002 0.00000 0.00923 0.00935 1.52895 D47 -1.28635 -0.00004 0.00000 -0.01301 -0.01292 -1.29927 D48 -0.42632 0.00003 0.00000 0.00642 0.00636 -0.41996 D49 0.72195 0.00004 0.00000 0.02197 0.02193 0.74389 D50 -2.08400 0.00001 0.00000 -0.00026 -0.00033 -2.08433 D51 -1.68893 0.00004 0.00000 0.01534 0.01534 -1.67359 D52 -0.54065 0.00005 0.00000 0.03089 0.03091 -0.50974 D53 2.93658 0.00002 0.00000 0.00866 0.00865 2.94523 D54 1.92944 -0.00001 0.00000 -0.00649 -0.00648 1.92296 D55 3.07772 -0.00001 0.00000 0.00907 0.00909 3.08681 D56 0.27177 -0.00003 0.00000 -0.01317 -0.01317 0.25859 D57 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D58 -0.37124 0.00002 0.00000 0.00628 0.00618 -0.36507 D59 1.68898 -0.00004 0.00000 -0.01537 -0.01537 1.67361 D60 -1.92942 0.00001 0.00000 0.00648 0.00647 -1.92295 D61 0.42640 -0.00003 0.00000 -0.00646 -0.00641 0.41999 D62 -1.14823 0.00000 0.00000 -0.01559 -0.01561 -1.16384 D63 -1.51952 0.00002 0.00000 -0.00928 -0.00940 -1.52892 D64 0.54071 -0.00005 0.00000 -0.03093 -0.03095 0.50976 D65 -3.07769 0.00001 0.00000 -0.00908 -0.00911 -3.08680 D66 -0.72188 -0.00004 0.00000 -0.02202 -0.02198 -0.74386 D67 1.65772 0.00002 0.00000 0.00665 0.00666 1.66438 D68 1.28644 0.00004 0.00000 0.01295 0.01287 1.29930 D69 -2.93653 -0.00002 0.00000 -0.00869 -0.00868 -2.94521 D70 -0.27174 0.00003 0.00000 0.01315 0.01316 -0.25858 D71 2.08408 -0.00001 0.00000 0.00022 0.00029 2.08436 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.034852 0.001800 NO RMS Displacement 0.008473 0.001200 NO Predicted change in Energy=-1.052755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142368 1.227889 -0.180758 2 6 0 1.434986 0.000013 0.416265 3 6 0 1.142392 -1.227875 -0.180741 4 6 0 -1.142390 -1.227891 -0.180770 5 6 0 -1.435020 -0.000021 0.416253 6 6 0 -1.142416 1.227874 -0.180738 7 1 0 1.344631 2.154338 0.348735 8 1 0 1.628223 0.000023 1.489710 9 1 0 -1.628277 -0.000037 1.489695 10 1 0 -1.124100 1.309899 -1.264017 11 1 0 -1.344697 2.154303 0.348783 12 1 0 1.124050 1.309879 -1.264039 13 1 0 1.344665 -2.154312 0.348770 14 1 0 1.124086 -1.309885 -1.264020 15 1 0 -1.124056 -1.309882 -1.264050 16 1 0 -1.344659 -2.154341 0.348720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396332 0.000000 3 C 2.455764 1.396330 0.000000 4 C 3.354247 2.916688 2.284783 0.000000 5 C 2.916695 2.870006 2.916691 1.396329 0.000000 6 C 2.284784 2.916686 3.354259 2.455765 1.396331 7 H 1.086086 2.157277 3.429375 4.231445 3.517425 8 H 2.129360 1.090699 2.129360 3.460430 3.245884 9 H 3.460446 3.245894 3.460426 2.129357 1.090699 10 H 2.513374 3.329875 3.570822 2.759372 2.153107 11 H 2.706316 3.517407 4.231446 3.429372 2.157272 12 H 1.086534 2.153104 2.759360 3.570785 3.329874 13 H 3.429374 2.157274 1.086085 2.706310 3.517410 14 H 2.759364 2.153103 1.086533 2.513378 3.329878 15 H 3.570781 3.329861 2.513378 1.086533 2.153104 16 H 4.231445 3.517417 2.706306 1.086085 2.157271 6 7 8 9 10 6 C 0.000000 7 H 2.706304 0.000000 8 H 3.460412 2.454246 0.000000 9 H 2.129360 3.844646 3.256499 0.000000 10 H 1.086534 3.067357 4.107805 3.090802 0.000000 11 H 1.086086 2.689328 3.844592 2.454237 1.833795 12 H 2.513391 1.833796 3.090801 4.107826 2.248150 13 H 4.231446 4.308651 2.454243 3.844606 4.549356 14 H 3.570820 3.827593 3.090800 4.107816 3.452189 15 H 2.759367 4.549320 4.107807 3.090800 2.619781 16 H 3.429373 5.079074 3.844628 2.454238 3.827600 11 12 13 14 15 11 H 0.000000 12 H 3.067403 0.000000 13 H 5.079058 3.827590 0.000000 14 H 4.549354 2.619765 1.833795 0.000000 15 H 3.827596 3.452119 3.067382 2.248142 0.000000 16 H 4.308643 4.549323 2.689324 3.067366 1.833795 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 1.142384 -1.227888 0.180222 2 6 0 1.434999 -0.000011 -0.416801 3 6 0 1.142403 1.227876 0.180205 4 6 0 -1.142380 1.227886 0.180234 5 6 0 -1.435007 0.000015 -0.416789 6 6 0 -1.142400 -1.227878 0.180203 7 1 0 1.344650 -2.154337 -0.349271 8 1 0 1.628236 -0.000021 -1.490246 9 1 0 -1.628263 0.000032 -1.490231 10 1 0 -1.124083 -1.309903 1.263481 11 1 0 -1.344678 -2.154308 -0.349319 12 1 0 1.124067 -1.309878 1.263504 13 1 0 1.344673 2.154314 -0.349306 14 1 0 1.124096 1.309886 1.263485 15 1 0 -1.124045 1.309877 1.263514 16 1 0 -1.344651 2.154335 -0.349256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3899232 3.4398802 2.2186468 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1690348545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=12872294. SCF Done: E(RB3LYP) = -234.504256753 A.U. after 9 cycles Convg = 0.7297D-08 -V/T = 2.0065 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 0.000111426 -0.000063927 -0.000022162 2 6 0.000090045 0.000001380 0.000088467 3 6 0.000111621 0.000062861 -0.000023007 4 6 -0.000111837 0.000062088 -0.000022975 5 6 -0.000089681 0.000001083 0.000088952 6 6 -0.000111680 -0.000063113 -0.000023009 7 1 0.000070678 0.000036623 0.000027055 8 1 -0.000003052 -0.000000079 -0.000052867 9 1 0.000003242 0.000000071 -0.000052927 10 1 -0.000054428 -0.000006494 -0.000021958 11 1 -0.000070548 0.000037048 0.000026832 12 1 0.000054274 -0.000006201 -0.000021962 13 1 0.000070687 -0.000036877 0.000027129 14 1 0.000054425 0.000006278 -0.000022263 15 1 -0.000054493 0.000006390 -0.000022311 16 1 -0.000070678 -0.000037128 0.000027006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111837 RMS 0.000055455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071806 RMS 0.000017881 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01466 0.00127 0.00349 0.00506 0.00653 Eigenvalues --- 0.01091 0.01195 0.01285 0.01480 0.01503 Eigenvalues --- 0.01551 0.01728 0.01741 0.01748 0.02330 Eigenvalues --- 0.02545 0.03401 0.04608 0.05827 0.06457 Eigenvalues --- 0.07772 0.07822 0.08380 0.09011 0.09079 Eigenvalues --- 0.09571 0.09669 0.10013 0.28436 0.28786 Eigenvalues --- 0.29052 0.29125 0.29605 0.29929 0.32453 Eigenvalues --- 0.33187 0.37492 0.37942 0.39366 0.40546 Eigenvalues --- 0.41974 0.54774 Eigenvectors required to have negative eigenvalues: R10 R2 R5 R14 R22 1 -0.33846 0.33839 0.23389 -0.23383 0.23382 R16 D59 D51 D24 D14 1 -0.23381 -0.13493 -0.13491 0.13486 0.13480 RFO step: Lambda0=4.109473178D-14 Lambda=-5.83452463D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160627 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63868 -0.00002 0.00000 -0.00030 -0.00030 2.63838 R2 4.31762 0.00005 0.00000 0.01208 0.01208 4.32970 R3 2.05240 0.00002 0.00000 0.00009 0.00009 2.05249 R4 4.74959 0.00005 0.00000 0.00886 0.00886 4.75845 R5 5.11420 0.00006 0.00000 0.01130 0.01130 5.12550 R6 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R7 2.63868 -0.00002 0.00000 -0.00030 -0.00030 2.63838 R8 5.42352 0.00007 0.00000 0.00485 0.00485 5.42838 R9 2.06112 -0.00005 0.00000 -0.00017 -0.00017 2.06095 R10 4.31761 0.00005 0.00000 0.01209 0.01209 4.32970 R11 2.05240 0.00002 0.00000 0.00009 0.00009 2.05249 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 4.74960 0.00005 0.00000 0.00885 0.00885 4.75844 R14 5.11418 0.00006 0.00000 0.01132 0.01133 5.12550 R15 2.63868 -0.00002 0.00000 -0.00030 -0.00030 2.63838 R16 5.11418 0.00006 0.00000 0.01131 0.01131 5.12550 R17 4.74960 0.00005 0.00000 0.00885 0.00885 4.75845 R18 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R19 2.05240 0.00002 0.00000 0.00009 0.00009 2.05249 R20 2.63868 -0.00002 0.00000 -0.00030 -0.00030 2.63838 R21 2.06112 -0.00005 0.00000 -0.00017 -0.00017 2.06095 R22 5.11417 0.00006 0.00000 0.01133 0.01133 5.12550 R23 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R24 2.05240 0.00002 0.00000 0.00009 0.00009 2.05249 R25 4.74962 0.00005 0.00000 0.00883 0.00883 4.75845 A1 1.78191 0.00001 0.00000 -0.00137 -0.00137 1.78054 A2 2.09744 -0.00001 0.00000 0.00025 0.00025 2.09769 A3 1.98444 0.00000 0.00000 -0.00165 -0.00165 1.98279 A4 1.99319 0.00001 0.00000 -0.00177 -0.00177 1.99141 A5 2.08998 -0.00001 0.00000 0.00033 0.00033 2.09032 A6 1.92861 0.00000 0.00000 -0.00007 -0.00007 1.92854 A7 1.35282 0.00000 0.00000 0.00104 0.00103 1.35386 A8 2.00958 0.00001 0.00000 0.00047 0.00047 2.01005 A9 0.71431 0.00000 0.00000 -0.00145 -0.00144 0.71287 A10 1.10697 0.00001 0.00000 -0.00021 -0.00021 1.10676 A11 1.72517 0.00000 0.00000 -0.00133 -0.00133 1.72383 A12 2.14905 -0.00003 0.00000 0.00048 0.00047 2.14952 A13 1.35968 -0.00001 0.00000 0.00137 0.00137 1.36105 A14 2.04645 0.00001 0.00000 0.00023 0.00023 2.04668 A15 1.35967 -0.00001 0.00000 0.00138 0.00138 1.36105 A16 2.04645 0.00001 0.00000 0.00023 0.00023 2.04668 A17 1.74891 0.00001 0.00000 0.00018 0.00018 1.74909 A18 1.78192 0.00001 0.00000 -0.00138 -0.00138 1.78054 A19 2.09744 -0.00001 0.00000 0.00026 0.00026 2.09769 A20 2.08999 -0.00001 0.00000 0.00033 0.00033 2.09032 A21 1.98442 0.00000 0.00000 -0.00162 -0.00162 1.98280 A22 1.99321 0.00001 0.00000 -0.00180 -0.00180 1.99140 A23 2.00958 0.00001 0.00000 0.00048 0.00047 2.01005 A24 1.92863 0.00000 0.00000 -0.00011 -0.00011 1.92852 A25 1.35283 0.00000 0.00000 0.00103 0.00103 1.35386 A26 1.10696 0.00001 0.00000 -0.00019 -0.00020 1.10677 A27 1.72514 0.00001 0.00000 -0.00130 -0.00130 1.72384 A28 0.71431 0.00000 0.00000 -0.00145 -0.00145 0.71287 A29 1.78192 0.00001 0.00000 -0.00138 -0.00138 1.78054 A30 1.99320 0.00000 0.00000 -0.00178 -0.00178 1.99141 A31 1.98444 0.00000 0.00000 -0.00165 -0.00165 1.98280 A32 2.08999 -0.00001 0.00000 0.00033 0.00033 2.09032 A33 2.09743 0.00000 0.00000 0.00026 0.00026 2.09769 A34 0.71431 0.00000 0.00000 -0.00145 -0.00144 0.71287 A35 1.72515 0.00001 0.00000 -0.00132 -0.00132 1.72383 A36 1.35283 0.00000 0.00000 0.00103 0.00103 1.35386 A37 1.10696 0.00001 0.00000 -0.00020 -0.00020 1.10676 A38 1.92862 0.00000 0.00000 -0.00008 -0.00008 1.92854 A39 2.00958 0.00001 0.00000 0.00047 0.00047 2.01005 A40 1.35967 -0.00001 0.00000 0.00138 0.00138 1.36105 A41 1.35967 -0.00001 0.00000 0.00138 0.00138 1.36105 A42 1.74892 0.00001 0.00000 0.00017 0.00017 1.74909 A43 2.14905 -0.00003 0.00000 0.00047 0.00047 2.14952 A44 2.04645 0.00001 0.00000 0.00023 0.00023 2.04668 A45 2.04645 0.00001 0.00000 0.00023 0.00023 2.04668 A46 1.78192 0.00001 0.00000 -0.00138 -0.00138 1.78054 A47 1.99322 0.00000 0.00000 -0.00181 -0.00181 1.99140 A48 2.08999 -0.00001 0.00000 0.00033 0.00032 2.09031 A49 2.09743 0.00000 0.00000 0.00026 0.00026 2.09769 A50 1.98442 0.00000 0.00000 -0.00162 -0.00162 1.98280 A51 1.72513 0.00001 0.00000 -0.00129 -0.00129 1.72384 A52 1.35283 0.00000 0.00000 0.00102 0.00102 1.35386 A53 0.71431 0.00000 0.00000 -0.00145 -0.00145 0.71287 A54 2.00958 0.00001 0.00000 0.00048 0.00047 2.01005 A55 1.10696 0.00001 0.00000 -0.00019 -0.00019 1.10677 A56 1.92864 0.00000 0.00000 -0.00012 -0.00012 1.92852 D1 1.16387 0.00000 0.00000 0.00263 0.00263 1.16650 D2 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D3 -1.66435 0.00000 0.00000 -0.00087 -0.00087 -1.66522 D4 3.08682 0.00001 0.00000 0.00191 0.00191 3.08873 D5 1.92296 0.00000 0.00000 -0.00074 -0.00074 1.92222 D6 0.25860 0.00000 0.00000 -0.00159 -0.00159 0.25701 D7 0.74391 0.00000 0.00000 0.00376 0.00376 0.74767 D8 -0.41995 0.00000 0.00000 0.00112 0.00111 -0.41884 D9 -2.08432 0.00000 0.00000 0.00026 0.00026 -2.08405 D10 1.52896 0.00000 0.00000 0.00153 0.00154 1.53050 D11 0.36510 0.00000 0.00000 -0.00112 -0.00111 0.36399 D12 -1.29926 0.00000 0.00000 -0.00197 -0.00196 -1.30122 D13 -0.50973 0.00000 0.00000 0.00467 0.00467 -0.50506 D14 -1.67359 0.00000 0.00000 0.00202 0.00202 -1.67157 D15 2.94523 0.00000 0.00000 0.00117 0.00117 2.94640 D16 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D17 -1.16385 0.00000 0.00000 -0.00266 -0.00266 -1.16651 D18 -3.08681 -0.00001 0.00000 -0.00192 -0.00193 -3.08873 D19 0.50974 0.00000 0.00000 -0.00469 -0.00469 0.50505 D20 -0.74387 0.00000 0.00000 -0.00381 -0.00381 -0.74768 D21 -1.52893 0.00000 0.00000 -0.00158 -0.00158 -1.53051 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -1.92295 0.00000 0.00000 0.00072 0.00072 -1.92223 D24 1.67360 0.00000 0.00000 -0.00204 -0.00204 1.67156 D25 0.41999 0.00000 0.00000 -0.00116 -0.00116 0.41883 D26 -0.36507 0.00000 0.00000 0.00107 0.00107 -0.36400 D27 1.66437 0.00000 0.00000 0.00084 0.00084 1.66521 D28 -0.25859 0.00000 0.00000 0.00157 0.00157 -0.25701 D29 -2.94522 0.00000 0.00000 -0.00119 -0.00119 -2.94641 D30 2.08435 0.00000 0.00000 -0.00031 -0.00031 2.08404 D31 1.29929 0.00000 0.00000 0.00192 0.00192 1.30121 D32 2.23646 -0.00003 0.00000 -0.00066 -0.00065 2.23581 D33 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D34 -2.02337 -0.00001 0.00000 -0.00031 -0.00031 -2.02369 D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D36 -2.23650 0.00003 0.00000 0.00071 0.00071 -2.23579 D37 2.02333 0.00001 0.00000 0.00037 0.00037 2.02370 D38 -2.02337 -0.00001 0.00000 -0.00032 -0.00031 -2.02369 D39 2.02333 0.00001 0.00000 0.00037 0.00037 2.02370 D40 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D41 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D42 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D43 1.16386 0.00000 0.00000 0.00264 0.00264 1.16650 D44 -1.66436 0.00000 0.00000 -0.00086 -0.00086 -1.66522 D45 0.36510 0.00000 0.00000 -0.00111 -0.00111 0.36399 D46 1.52895 0.00000 0.00000 0.00155 0.00155 1.53050 D47 -1.29927 0.00000 0.00000 -0.00195 -0.00195 -1.30122 D48 -0.41996 0.00000 0.00000 0.00112 0.00112 -0.41884 D49 0.74389 0.00000 0.00000 0.00378 0.00378 0.74767 D50 -2.08433 0.00000 0.00000 0.00028 0.00028 -2.08405 D51 -1.67359 0.00000 0.00000 0.00202 0.00202 -1.67157 D52 -0.50974 0.00000 0.00000 0.00468 0.00468 -0.50506 D53 2.94523 0.00000 0.00000 0.00118 0.00118 2.94641 D54 1.92296 0.00000 0.00000 -0.00074 -0.00074 1.92222 D55 3.08681 0.00001 0.00000 0.00191 0.00192 3.08873 D56 0.25859 0.00000 0.00000 -0.00159 -0.00159 0.25701 D57 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D58 -0.36507 0.00000 0.00000 0.00107 0.00106 -0.36400 D59 1.67361 0.00000 0.00000 -0.00205 -0.00205 1.67156 D60 -1.92295 0.00000 0.00000 0.00072 0.00072 -1.92223 D61 0.41999 0.00000 0.00000 -0.00117 -0.00117 0.41883 D62 -1.16384 0.00000 0.00000 -0.00268 -0.00268 -1.16651 D63 -1.52892 0.00000 0.00000 -0.00159 -0.00159 -1.53051 D64 0.50976 0.00000 0.00000 -0.00470 -0.00470 0.50505 D65 -3.08680 -0.00001 0.00000 -0.00193 -0.00193 -3.08874 D66 -0.74386 0.00000 0.00000 -0.00383 -0.00382 -0.74768 D67 1.66438 0.00000 0.00000 0.00082 0.00082 1.66521 D68 1.29930 0.00000 0.00000 0.00191 0.00191 1.30121 D69 -2.94521 0.00000 0.00000 -0.00120 -0.00120 -2.94641 D70 -0.25858 0.00000 0.00000 0.00157 0.00157 -0.25702 D71 2.08436 0.00000 0.00000 -0.00033 -0.00032 2.08404 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006258 0.001800 NO RMS Displacement 0.001606 0.001200 NO Predicted change in Energy=-2.917234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145565 1.227910 -0.180823 2 6 0 1.436271 0.000009 0.416707 3 6 0 1.145588 -1.227888 -0.180841 4 6 0 -1.145591 -1.227912 -0.180839 5 6 0 -1.436302 -0.000016 0.416697 6 6 0 -1.145613 1.227885 -0.180842 7 1 0 1.347931 2.154447 0.348576 8 1 0 1.629687 0.000003 1.490028 9 1 0 -1.629726 -0.000017 1.490017 10 1 0 -1.126094 1.309441 -1.264134 11 1 0 -1.348006 2.154425 0.348540 12 1 0 1.126060 1.309482 -1.264113 13 1 0 1.347976 -2.154431 0.348538 14 1 0 1.126076 -1.309439 -1.264133 15 1 0 -1.126076 -1.309475 -1.264130 16 1 0 -1.347961 -2.154453 0.348550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396171 0.000000 3 C 2.455798 1.396170 0.000000 4 C 3.358639 2.920764 2.291178 0.000000 5 C 2.920765 2.872573 2.920766 1.396170 0.000000 6 C 2.291178 2.920765 3.358634 2.455797 1.396170 7 H 1.086133 2.157324 3.429492 4.235361 3.521122 8 H 2.129289 1.090609 2.129289 3.464353 3.248435 9 H 3.464354 3.248435 3.464361 2.129289 1.090609 10 H 2.518063 3.332499 3.573807 2.758998 2.153160 11 H 2.712296 3.521130 4.235362 3.429493 2.157326 12 H 1.086533 2.153162 2.759004 3.573829 3.332507 13 H 3.429493 2.157326 1.086133 2.712297 3.521129 14 H 2.759000 2.153160 1.086533 2.518064 3.332501 15 H 3.573826 3.332504 2.518060 1.086533 2.153161 16 H 4.235362 3.521123 2.712299 1.086133 2.157325 6 7 8 9 10 6 C 0.000000 7 H 2.712299 0.000000 8 H 3.464360 2.454369 0.000000 9 H 2.129290 3.848512 3.259413 0.000000 10 H 1.086533 3.071753 4.110275 3.090901 0.000000 11 H 1.086133 2.695938 3.848530 2.454374 1.834110 12 H 2.518062 1.834110 3.090901 4.110277 2.252154 13 H 4.235362 4.308878 2.454373 3.848530 4.551938 14 H 3.573808 3.827343 3.090901 4.110277 3.454099 15 H 2.759002 4.551955 4.110274 3.090901 2.618916 16 H 3.429492 5.082761 3.848512 2.454370 3.827341 11 12 13 14 15 11 H 0.000000 12 H 3.071740 0.000000 13 H 5.082771 3.827347 0.000000 14 H 4.551940 2.618921 1.834110 0.000000 15 H 3.827344 3.454136 3.071740 2.252153 0.000000 16 H 4.308878 4.551957 2.695938 3.071752 1.834110 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 1.145595 -1.227897 0.180346 2 6 0 1.436285 0.000008 -0.417183 3 6 0 1.145585 1.227902 0.180365 4 6 0 -1.145594 1.227895 0.180363 5 6 0 -1.436288 -0.000006 -0.417173 6 6 0 -1.145583 -1.227902 0.180366 7 1 0 1.347974 -2.154431 -0.349052 8 1 0 1.629701 0.000017 -1.490504 9 1 0 -1.629713 -0.000007 -1.490493 10 1 0 -1.126062 -1.309458 1.263657 11 1 0 -1.347964 -2.154445 -0.349017 12 1 0 1.126091 -1.309469 1.263637 13 1 0 1.347961 2.154447 -0.349014 14 1 0 1.126072 1.309452 1.263657 15 1 0 -1.126080 1.309458 1.263654 16 1 0 -1.347977 2.154433 -0.349027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3894657 3.4278462 2.2137615 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0291328212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) 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=12872294. SCF Done: E(RB3LYP) = -234.504259822 A.U. after 9 cycles Convg = 0.1210D-08 -V/T = 2.0065 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 -0.000004727 -0.000003919 0.000004659 2 6 0.000028699 0.000000043 0.000006105 3 6 -0.000004620 0.000004033 0.000004595 4 6 0.000004665 0.000003770 0.000004659 5 6 -0.000028649 0.000000068 0.000006069 6 6 0.000004700 -0.000003964 0.000004574 7 1 0.000006677 0.000005385 0.000004204 8 1 -0.000002995 -0.000000042 -0.000003768 9 1 0.000002970 0.000000043 -0.000003769 10 1 -0.000009429 -0.000000676 -0.000010053 11 1 -0.000006622 0.000005314 0.000004341 12 1 0.000009356 -0.000000860 -0.000010016 13 1 0.000006644 -0.000005347 0.000004333 14 1 0.000009411 0.000000714 -0.000010081 15 1 -0.000009414 0.000000813 -0.000010062 16 1 -0.000006666 -0.000005373 0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028699 RMS 0.000008068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008479 RMS 0.000002343 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01466 0.00127 0.00342 0.00506 0.00653 Eigenvalues --- 0.01091 0.01195 0.01285 0.01480 0.01503 Eigenvalues --- 0.01551 0.01728 0.01736 0.01741 0.02329 Eigenvalues --- 0.02545 0.03400 0.04608 0.05826 0.06455 Eigenvalues --- 0.07772 0.07821 0.08378 0.09009 0.09077 Eigenvalues --- 0.09570 0.09668 0.10011 0.28434 0.28785 Eigenvalues --- 0.29050 0.29123 0.29603 0.29927 0.32452 Eigenvalues --- 0.33184 0.37492 0.37941 0.39365 0.40544 Eigenvalues --- 0.41974 0.54773 Eigenvectors required to have negative eigenvalues: R10 R2 R5 R14 R16 1 -0.33842 0.33833 0.23396 -0.23391 -0.23389 R22 D59 D51 D24 D14 1 0.23389 -0.13497 -0.13495 0.13490 0.13484 RFO step: Lambda0=2.686306039D-14 Lambda=-3.13784549D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63838 0.00000 0.00000 0.00001 0.00001 2.63839 R2 4.32970 0.00000 0.00000 0.00059 0.00059 4.33029 R3 2.05249 0.00000 0.00000 0.00002 0.00002 2.05252 R4 4.75845 0.00001 0.00000 0.00060 0.00060 4.75905 R5 5.12550 0.00000 0.00000 0.00061 0.00061 5.12611 R6 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 R7 2.63838 0.00000 0.00000 0.00001 0.00001 2.63839 R8 5.42838 0.00001 0.00000 0.00043 0.00043 5.42881 R9 2.06095 0.00000 0.00000 -0.00001 -0.00001 2.06094 R10 4.32970 0.00000 0.00000 0.00059 0.00059 4.33029 R11 2.05249 0.00000 0.00000 0.00002 0.00002 2.05252 R12 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 R13 4.75844 0.00001 0.00000 0.00061 0.00061 4.75906 R14 5.12550 0.00000 0.00000 0.00060 0.00060 5.12611 R15 2.63838 0.00000 0.00000 0.00001 0.00001 2.63839 R16 5.12550 0.00000 0.00000 0.00061 0.00061 5.12611 R17 4.75845 0.00001 0.00000 0.00060 0.00060 4.75905 R18 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 R19 2.05249 0.00000 0.00000 0.00002 0.00002 2.05252 R20 2.63838 0.00000 0.00000 0.00001 0.00001 2.63839 R21 2.06095 0.00000 0.00000 -0.00001 -0.00001 2.06094 R22 5.12550 0.00000 0.00000 0.00060 0.00060 5.12611 R23 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 R24 2.05249 0.00000 0.00000 0.00002 0.00002 2.05252 R25 4.75845 0.00001 0.00000 0.00061 0.00061 4.75906 A1 1.78054 0.00000 0.00000 -0.00003 -0.00003 1.78051 A2 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A3 1.98279 0.00000 0.00000 -0.00005 -0.00005 1.98275 A4 1.99141 0.00000 0.00000 -0.00006 -0.00006 1.99135 A5 2.09032 0.00000 0.00000 -0.00002 -0.00002 2.09030 A6 1.92854 0.00000 0.00000 0.00001 0.00001 1.92855 A7 1.35386 0.00000 0.00000 0.00008 0.00008 1.35394 A8 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A9 0.71287 0.00000 0.00000 -0.00008 -0.00008 0.71279 A10 1.10676 0.00000 0.00000 0.00009 0.00009 1.10685 A11 1.72383 0.00000 0.00000 0.00003 0.00003 1.72386 A12 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A13 1.36105 0.00000 0.00000 0.00003 0.00003 1.36108 A14 2.04668 0.00000 0.00000 0.00001 0.00001 2.04669 A15 1.36105 0.00000 0.00000 0.00003 0.00003 1.36108 A16 2.04668 0.00000 0.00000 0.00001 0.00001 2.04669 A17 1.74909 0.00000 0.00000 -0.00004 -0.00004 1.74905 A18 1.78054 0.00000 0.00000 -0.00003 -0.00003 1.78051 A19 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A20 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09030 A21 1.98280 0.00000 0.00000 -0.00006 -0.00006 1.98274 A22 1.99140 0.00000 0.00000 -0.00005 -0.00005 1.99136 A23 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A24 1.92852 0.00000 0.00000 0.00003 0.00003 1.92856 A25 1.35386 0.00000 0.00000 0.00008 0.00008 1.35394 A26 1.10677 0.00000 0.00000 0.00009 0.00009 1.10685 A27 1.72384 0.00000 0.00000 0.00001 0.00001 1.72386 A28 0.71287 0.00000 0.00000 -0.00008 -0.00008 0.71279 A29 1.78054 0.00000 0.00000 -0.00003 -0.00003 1.78051 A30 1.99141 0.00000 0.00000 -0.00006 -0.00006 1.99135 A31 1.98280 0.00000 0.00000 -0.00005 -0.00005 1.98275 A32 2.09032 0.00000 0.00000 -0.00002 -0.00002 2.09030 A33 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A34 0.71287 0.00000 0.00000 -0.00008 -0.00008 0.71279 A35 1.72383 0.00000 0.00000 0.00003 0.00003 1.72386 A36 1.35386 0.00000 0.00000 0.00008 0.00008 1.35394 A37 1.10676 0.00000 0.00000 0.00009 0.00009 1.10685 A38 1.92854 0.00000 0.00000 0.00001 0.00001 1.92855 A39 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A40 1.36105 0.00000 0.00000 0.00003 0.00003 1.36108 A41 1.36105 0.00000 0.00000 0.00003 0.00003 1.36108 A42 1.74909 0.00000 0.00000 -0.00004 -0.00004 1.74905 A43 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A44 2.04668 0.00000 0.00000 0.00001 0.00001 2.04669 A45 2.04668 0.00000 0.00000 0.00000 0.00000 2.04669 A46 1.78054 0.00000 0.00000 -0.00003 -0.00003 1.78051 A47 1.99140 0.00000 0.00000 -0.00005 -0.00005 1.99136 A48 2.09031 0.00000 0.00000 -0.00001 -0.00001 2.09030 A49 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A50 1.98280 0.00000 0.00000 -0.00006 -0.00006 1.98274 A51 1.72384 0.00000 0.00000 0.00001 0.00001 1.72386 A52 1.35386 0.00000 0.00000 0.00008 0.00008 1.35394 A53 0.71287 0.00000 0.00000 -0.00008 -0.00008 0.71279 A54 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A55 1.10677 0.00000 0.00000 0.00009 0.00009 1.10685 A56 1.92852 0.00000 0.00000 0.00003 0.00003 1.92856 D1 1.16650 0.00000 0.00000 0.00007 0.00007 1.16658 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -1.66522 0.00000 0.00000 0.00004 0.00004 -1.66518 D4 3.08873 0.00000 0.00000 0.00009 0.00009 3.08881 D5 1.92222 0.00000 0.00000 0.00002 0.00002 1.92224 D6 0.25701 0.00000 0.00000 0.00005 0.00005 0.25706 D7 0.74767 0.00000 0.00000 0.00014 0.00014 0.74780 D8 -0.41884 0.00000 0.00000 0.00007 0.00007 -0.41877 D9 -2.08405 0.00000 0.00000 0.00010 0.00010 -2.08395 D10 1.53050 0.00000 0.00000 0.00003 0.00003 1.53053 D11 0.36399 0.00000 0.00000 -0.00004 -0.00004 0.36395 D12 -1.30122 0.00000 0.00000 -0.00001 -0.00001 -1.30123 D13 -0.50506 0.00000 0.00000 0.00006 0.00006 -0.50501 D14 -1.67157 0.00000 0.00000 -0.00001 -0.00001 -1.67158 D15 2.94640 0.00000 0.00000 0.00002 0.00002 2.94642 D16 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D17 -1.16651 0.00000 0.00000 -0.00006 -0.00006 -1.16657 D18 -3.08873 0.00000 0.00000 -0.00007 -0.00007 -3.08881 D19 0.50505 0.00000 0.00000 -0.00004 -0.00004 0.50501 D20 -0.74768 0.00000 0.00000 -0.00011 -0.00011 -0.74779 D21 -1.53051 0.00000 0.00000 -0.00001 -0.00001 -1.53052 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D23 -1.92223 0.00000 0.00000 -0.00001 -0.00001 -1.92223 D24 1.67156 0.00000 0.00000 0.00003 0.00003 1.67159 D25 0.41883 0.00000 0.00000 -0.00005 -0.00005 0.41878 D26 -0.36400 0.00000 0.00000 0.00006 0.00006 -0.36394 D27 1.66521 0.00000 0.00000 -0.00002 -0.00002 1.66518 D28 -0.25701 0.00000 0.00000 -0.00004 -0.00004 -0.25705 D29 -2.94641 0.00000 0.00000 -0.00001 -0.00001 -2.94642 D30 2.08404 0.00000 0.00000 -0.00008 -0.00008 2.08396 D31 1.30121 0.00000 0.00000 0.00003 0.00003 1.30124 D32 2.23581 0.00000 0.00000 -0.00004 -0.00004 2.23576 D33 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D34 -2.02369 0.00000 0.00000 -0.00003 -0.00003 -2.02371 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D36 -2.23579 0.00000 0.00000 0.00002 0.00002 -2.23577 D37 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 D38 -2.02369 0.00000 0.00000 -0.00003 -0.00003 -2.02371 D39 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D41 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D42 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D43 1.16650 0.00000 0.00000 0.00007 0.00007 1.16658 D44 -1.66522 0.00000 0.00000 0.00004 0.00004 -1.66518 D45 0.36399 0.00000 0.00000 -0.00004 -0.00004 0.36395 D46 1.53050 0.00000 0.00000 0.00003 0.00003 1.53052 D47 -1.30122 0.00000 0.00000 -0.00001 -0.00001 -1.30123 D48 -0.41884 0.00000 0.00000 0.00007 0.00007 -0.41877 D49 0.74767 0.00000 0.00000 0.00014 0.00014 0.74780 D50 -2.08405 0.00000 0.00000 0.00010 0.00010 -2.08395 D51 -1.67157 0.00000 0.00000 -0.00001 -0.00001 -1.67158 D52 -0.50506 0.00000 0.00000 0.00005 0.00005 -0.50501 D53 2.94641 0.00000 0.00000 0.00002 0.00002 2.94642 D54 1.92222 0.00000 0.00000 0.00002 0.00002 1.92224 D55 3.08873 0.00000 0.00000 0.00008 0.00008 3.08881 D56 0.25701 0.00000 0.00000 0.00005 0.00005 0.25706 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -0.36400 0.00000 0.00000 0.00006 0.00006 -0.36394 D59 1.67156 0.00000 0.00000 0.00003 0.00003 1.67159 D60 -1.92223 0.00000 0.00000 0.00000 0.00000 -1.92223 D61 0.41883 0.00000 0.00000 -0.00005 -0.00005 0.41878 D62 -1.16651 0.00000 0.00000 -0.00006 -0.00006 -1.16657 D63 -1.53051 0.00000 0.00000 0.00000 0.00000 -1.53052 D64 0.50505 0.00000 0.00000 -0.00004 -0.00004 0.50501 D65 -3.08874 0.00000 0.00000 -0.00007 -0.00007 -3.08881 D66 -0.74768 0.00000 0.00000 -0.00011 -0.00011 -0.74779 D67 1.66521 0.00000 0.00000 -0.00002 -0.00002 1.66518 D68 1.30121 0.00000 0.00000 0.00003 0.00003 1.30124 D69 -2.94641 0.00000 0.00000 0.00000 0.00000 -2.94642 D70 -0.25702 0.00000 0.00000 -0.00004 -0.00004 -0.25705 D71 2.08404 0.00000 0.00000 -0.00008 -0.00008 2.08396 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.568921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2912 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,10) 2.5181 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7123 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3962 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8726 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2912 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R13 R(3,15) 2.5181 -DE/DX = 0.0 ! ! R14 R(3,16) 2.7123 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3962 -DE/DX = 0.0 ! ! R16 R(4,13) 2.7123 -DE/DX = 0.0 ! ! R17 R(4,14) 2.5181 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R22 R(6,7) 2.7123 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R25 R(6,12) 2.5181 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.0175 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1887 -DE/DX = 0.0 ! ! A3 A(2,1,10) 113.6057 -DE/DX = 0.0 ! ! A4 A(2,1,11) 114.0996 -DE/DX = 0.0 ! ! A5 A(2,1,12) 119.7664 -DE/DX = 0.0 ! ! A6 A(7,1,10) 110.4971 -DE/DX = 0.0 ! ! A7 A(7,1,11) 77.5704 -DE/DX = 0.0 ! ! A8 A(7,1,12) 115.1673 -DE/DX = 0.0 ! ! A9 A(10,1,11) 40.8444 -DE/DX = 0.0 ! ! A10 A(10,1,12) 63.4129 -DE/DX = 0.0 ! ! A11 A(11,1,12) 98.7684 -DE/DX = 0.0 ! ! A12 A(1,2,3) 123.1585 -DE/DX = 0.0 ! ! A13 A(1,2,5) 77.9825 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.2662 -DE/DX = 0.0 ! ! A15 A(3,2,5) 77.9825 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.2662 -DE/DX = 0.0 ! ! A17 A(5,2,8) 100.2155 -DE/DX = 0.0 ! ! A18 A(2,3,4) 102.0175 -DE/DX = 0.0 ! ! A19 A(2,3,13) 120.1889 -DE/DX = 0.0 ! ! A20 A(2,3,14) 119.7663 -DE/DX = 0.0 ! ! A21 A(2,3,15) 113.6062 -DE/DX = 0.0 ! ! A22 A(2,3,16) 114.0991 -DE/DX = 0.0 ! ! A23 A(13,3,14) 115.1673 -DE/DX = 0.0 ! ! A24 A(13,3,15) 110.4963 -DE/DX = 0.0 ! ! A25 A(13,3,16) 77.5703 -DE/DX = 0.0 ! ! A26 A(14,3,15) 63.413 -DE/DX = 0.0 ! ! A27 A(14,3,16) 98.769 -DE/DX = 0.0 ! ! A28 A(15,3,16) 40.8444 -DE/DX = 0.0 ! ! A29 A(3,4,5) 102.0175 -DE/DX = 0.0 ! ! A30 A(5,4,13) 114.0996 -DE/DX = 0.0 ! ! A31 A(5,4,14) 113.6058 -DE/DX = 0.0 ! ! A32 A(5,4,15) 119.7664 -DE/DX = 0.0 ! ! A33 A(5,4,16) 120.1888 -DE/DX = 0.0 ! ! A34 A(13,4,14) 40.8444 -DE/DX = 0.0 ! ! A35 A(13,4,15) 98.7683 -DE/DX = 0.0 ! ! A36 A(13,4,16) 77.5704 -DE/DX = 0.0 ! ! A37 A(14,4,15) 63.4128 -DE/DX = 0.0 ! ! A38 A(14,4,16) 110.497 -DE/DX = 0.0 ! ! A39 A(15,4,16) 115.1673 -DE/DX = 0.0 ! ! A40 A(2,5,4) 77.9825 -DE/DX = 0.0 ! ! A41 A(2,5,6) 77.9825 -DE/DX = 0.0 ! ! A42 A(2,5,9) 100.2155 -DE/DX = 0.0 ! ! A43 A(4,5,6) 123.1585 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.2662 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.2662 -DE/DX = 0.0 ! ! A46 A(1,6,5) 102.0175 -DE/DX = 0.0 ! ! A47 A(5,6,7) 114.0991 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.7662 -DE/DX = 0.0 ! ! A49 A(5,6,11) 120.1889 -DE/DX = 0.0 ! ! A50 A(5,6,12) 113.6063 -DE/DX = 0.0 ! ! A51 A(7,6,10) 98.769 -DE/DX = 0.0 ! ! A52 A(7,6,11) 77.5703 -DE/DX = 0.0 ! ! A53 A(7,6,12) 40.8444 -DE/DX = 0.0 ! ! A54 A(10,6,11) 115.1673 -DE/DX = 0.0 ! ! A55 A(10,6,12) 63.413 -DE/DX = 0.0 ! ! A56 A(11,6,12) 110.4963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.8357 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0003 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -95.4099 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.971 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 110.1351 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 14.7254 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 42.8381 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -23.9978 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.4074 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 87.691 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 20.855 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -74.5546 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -28.9379 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -95.7739 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 168.8165 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0007 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -66.8362 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.9715 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 28.9374 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -42.839 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -87.6918 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -110.1355 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 95.7733 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 23.997 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -20.8558 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 95.4094 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -14.7259 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -168.817 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.4066 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 74.5538 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.1022 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0005 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.9487 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0005 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.1012 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.9496 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.9487 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.9496 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0004 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0006 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0003 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 66.8357 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -95.4099 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 20.8551 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 87.691 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -74.5546 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -23.9978 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 42.8382 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.4074 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -95.7738 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -28.9378 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 168.8166 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 110.1351 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.9711 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 14.7255 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -20.8559 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 95.7733 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -110.1356 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 23.9969 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -66.8362 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -87.6918 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 28.9374 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.9715 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -42.839 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 95.4094 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 74.5538 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -168.817 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -14.7259 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.4066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145565 1.227910 -0.180823 2 6 0 1.436271 0.000009 0.416707 3 6 0 1.145588 -1.227888 -0.180841 4 6 0 -1.145591 -1.227912 -0.180839 5 6 0 -1.436302 -0.000016 0.416697 6 6 0 -1.145613 1.227885 -0.180842 7 1 0 1.347931 2.154447 0.348576 8 1 0 1.629687 0.000003 1.490028 9 1 0 -1.629726 -0.000017 1.490017 10 1 0 -1.126094 1.309441 -1.264134 11 1 0 -1.348006 2.154425 0.348540 12 1 0 1.126060 1.309482 -1.264113 13 1 0 1.347976 -2.154431 0.348538 14 1 0 1.126076 -1.309439 -1.264133 15 1 0 -1.126076 -1.309475 -1.264130 16 1 0 -1.347961 -2.154453 0.348550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396171 0.000000 3 C 2.455798 1.396170 0.000000 4 C 3.358639 2.920764 2.291178 0.000000 5 C 2.920765 2.872573 2.920766 1.396170 0.000000 6 C 2.291178 2.920765 3.358634 2.455797 1.396170 7 H 1.086133 2.157324 3.429492 4.235361 3.521122 8 H 2.129289 1.090609 2.129289 3.464353 3.248435 9 H 3.464354 3.248435 3.464361 2.129289 1.090609 10 H 2.518063 3.332499 3.573807 2.758998 2.153160 11 H 2.712296 3.521130 4.235362 3.429493 2.157326 12 H 1.086533 2.153162 2.759004 3.573829 3.332507 13 H 3.429493 2.157326 1.086133 2.712297 3.521129 14 H 2.759000 2.153160 1.086533 2.518064 3.332501 15 H 3.573826 3.332504 2.518060 1.086533 2.153161 16 H 4.235362 3.521123 2.712299 1.086133 2.157325 6 7 8 9 10 6 C 0.000000 7 H 2.712299 0.000000 8 H 3.464360 2.454369 0.000000 9 H 2.129290 3.848512 3.259413 0.000000 10 H 1.086533 3.071753 4.110275 3.090901 0.000000 11 H 1.086133 2.695938 3.848530 2.454374 1.834110 12 H 2.518062 1.834110 3.090901 4.110277 2.252154 13 H 4.235362 4.308878 2.454373 3.848530 4.551938 14 H 3.573808 3.827343 3.090901 4.110277 3.454099 15 H 2.759002 4.551955 4.110274 3.090901 2.618916 16 H 3.429492 5.082761 3.848512 2.454370 3.827341 11 12 13 14 15 11 H 0.000000 12 H 3.071740 0.000000 13 H 5.082771 3.827347 0.000000 14 H 4.551940 2.618921 1.834110 0.000000 15 H 3.827344 3.454136 3.071740 2.252153 0.000000 16 H 4.308878 4.551957 2.695938 3.071752 1.834110 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 1.145595 -1.227897 0.180346 2 6 0 1.436285 0.000008 -0.417183 3 6 0 1.145585 1.227902 0.180365 4 6 0 -1.145594 1.227895 0.180363 5 6 0 -1.436288 -0.000006 -0.417173 6 6 0 -1.145583 -1.227902 0.180366 7 1 0 1.347974 -2.154431 -0.349052 8 1 0 1.629701 0.000017 -1.490504 9 1 0 -1.629713 -0.000007 -1.490493 10 1 0 -1.126062 -1.309458 1.263657 11 1 0 -1.347964 -2.154445 -0.349017 12 1 0 1.126091 -1.309469 1.263637 13 1 0 1.347961 2.154447 -0.349014 14 1 0 1.126072 1.309452 1.263657 15 1 0 -1.126080 1.309458 1.263654 16 1 0 -1.347977 2.154433 -0.349027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3894657 3.4278462 2.2137615 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19148 -10.19146 -10.19144 -10.19143 -10.18403 Alpha occ. eigenvalues -- -10.18397 -0.80702 -0.77330 -0.69391 -0.65411 Alpha occ. eigenvalues -- -0.57242 -0.53907 -0.48743 -0.46385 -0.44806 Alpha occ. eigenvalues -- -0.41617 -0.39119 -0.37471 -0.36888 -0.34927 Alpha occ. eigenvalues -- -0.34619 -0.23142 -0.22938 Alpha virt. eigenvalues -- -0.02389 -0.01163 0.01494 0.02340 0.02851 Alpha virt. eigenvalues -- 0.03107 0.05188 0.05439 0.05938 0.06382 Alpha virt. eigenvalues -- 0.07631 0.09394 0.10264 0.10511 0.10657 Alpha virt. eigenvalues -- 0.10677 0.11142 0.13623 0.13805 0.15108 Alpha virt. eigenvalues -- 0.15422 0.15688 0.17584 0.18022 0.18996 Alpha virt. eigenvalues -- 0.20435 0.21602 0.21706 0.26768 0.27180 Alpha virt. eigenvalues -- 0.28869 0.29300 0.29821 0.32628 0.33071 Alpha virt. eigenvalues -- 0.34296 0.34627 0.35538 0.35724 0.40435 Alpha virt. eigenvalues -- 0.42844 0.58547 0.62031 0.66772 0.68155 Alpha virt. eigenvalues -- 0.68553 0.71990 0.72429 0.77951 0.78857 Alpha virt. eigenvalues -- 0.78916 0.79716 0.84353 0.86210 0.86682 Alpha virt. eigenvalues -- 0.88639 0.90899 0.92834 0.97201 1.00481 Alpha virt. eigenvalues -- 1.04630 1.06875 1.11974 1.12085 1.12148 Alpha virt. eigenvalues -- 1.15385 1.16498 1.16595 1.18781 1.21114 Alpha virt. eigenvalues -- 1.28737 1.35258 1.46861 1.69046 1.77700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839569 0.280591 -0.248539 -0.193720 0.005357 0.146333 2 C 0.280591 5.126394 0.280589 0.005358 -0.052869 0.005361 3 C -0.248539 0.280589 5.839574 0.146333 0.005361 -0.193723 4 C -0.193720 0.005358 0.146333 5.839567 0.280593 -0.248538 5 C 0.005357 -0.052869 0.005361 0.280593 5.126392 0.280589 6 C 0.146333 0.005361 -0.193723 -0.248538 0.280589 5.839573 7 H 0.356109 -0.031736 0.021115 -0.000131 -0.000366 -0.011857 8 H -0.042487 0.377692 -0.042487 0.002744 -0.007679 0.002744 9 H 0.002744 -0.007680 0.002744 -0.042487 0.377692 -0.042488 10 H -0.051497 0.008086 0.009196 0.015589 -0.086321 0.415488 11 H -0.011857 -0.000366 -0.000131 0.021115 -0.031735 0.356108 12 H 0.415488 -0.086320 0.015589 0.009196 0.008086 -0.051497 13 H 0.021115 -0.031735 0.356108 -0.011857 -0.000366 -0.000131 14 H 0.015589 -0.086321 0.415488 -0.051497 0.008086 0.009196 15 H 0.009196 0.008086 -0.051497 0.415487 -0.086320 0.015589 16 H -0.000131 -0.000366 -0.011857 0.356109 -0.031736 0.021115 7 8 9 10 11 12 1 C 0.356109 -0.042487 0.002744 -0.051497 -0.011857 0.415488 2 C -0.031736 0.377692 -0.007680 0.008086 -0.000366 -0.086320 3 C 0.021115 -0.042487 0.002744 0.009196 -0.000131 0.015589 4 C -0.000131 0.002744 -0.042487 0.015589 0.021115 0.009196 5 C -0.000366 -0.007679 0.377692 -0.086321 -0.031735 0.008086 6 C -0.011857 0.002744 -0.042488 0.415488 0.356108 -0.051497 7 H 0.526618 -0.005194 0.000029 0.000759 -0.001454 -0.033454 8 H -0.005194 0.549499 -0.000441 -0.000054 0.000029 0.004405 9 H 0.000029 -0.000441 0.549499 0.004405 -0.005194 -0.000054 10 H 0.000759 -0.000054 0.004405 0.537776 -0.033454 -0.002872 11 H -0.001454 0.000029 -0.005194 -0.033454 0.526618 0.000759 12 H -0.033454 0.004405 -0.000054 -0.002872 0.000759 0.537775 13 H -0.000184 -0.005194 0.000029 -0.000012 0.000000 0.000040 14 H 0.000040 0.004405 -0.000054 -0.000236 -0.000012 0.002607 15 H -0.000012 -0.000054 0.004405 0.002607 0.000040 -0.000236 16 H 0.000000 0.000029 -0.005194 0.000040 -0.000184 -0.000012 13 14 15 16 1 C 0.021115 0.015589 0.009196 -0.000131 2 C -0.031735 -0.086321 0.008086 -0.000366 3 C 0.356108 0.415488 -0.051497 -0.011857 4 C -0.011857 -0.051497 0.415487 0.356109 5 C -0.000366 0.008086 -0.086320 -0.031736 6 C -0.000131 0.009196 0.015589 0.021115 7 H -0.000184 0.000040 -0.000012 0.000000 8 H -0.005194 0.004405 -0.000054 0.000029 9 H 0.000029 -0.000054 0.004405 -0.005194 10 H -0.000012 -0.000236 0.002607 0.000040 11 H 0.000000 -0.000012 0.000040 -0.000184 12 H 0.000040 0.002607 -0.000236 -0.000012 13 H 0.526618 -0.033454 0.000759 -0.001454 14 H -0.033454 0.537776 -0.002872 0.000759 15 H 0.000759 -0.002872 0.537776 -0.033454 16 H -0.001454 0.000759 -0.033454 0.526618 Mulliken atomic charges: 1 1 C -0.543860 2 C 0.205238 3 C -0.543861 4 C -0.543859 5 C 0.205237 6 C -0.543861 7 H 0.179720 8 H 0.162043 9 H 0.162043 10 H 0.180500 11 H 0.179720 12 H 0.180500 13 H 0.179720 14 H 0.180500 15 H 0.180500 16 H 0.179720 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.183640 2 C 0.367281 3 C -0.183641 4 C -0.183639 5 C 0.367280 6 C -0.183641 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 623.1663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0123 Tot= 0.0123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9763 YY= -36.6870 ZZ= -36.4681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2658 YY= 3.0235 ZZ= 3.2423 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8997 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3277 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6971 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.6925 YYYY= -337.3486 ZZZZ= -102.1833 XXXY= -0.0001 XXXZ= 0.0009 YYYX= 0.0001 YYYZ= -0.0004 ZZZX= 0.0006 ZZZY= -0.0004 XXYY= -133.6256 XXZZ= -87.6450 YYZZ= -74.5075 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= -0.0001 N-N= 2.230291328212D+02 E-N=-9.884408701022D+02 KE= 2.329804061161D+02 1|1|UNPC-CHWS-276|FTS|RB3LYP|6-31+G|C6H10|LKB110|05-Feb-2013|0||# opt= (calcfc,ts,noeigen) freq rb3lyp/6-31+g scrf=check geom=connectivity||B oat_ts_opt_631G||0,1|C,1.145564851,1.2279103893,-0.180822617|C,1.43627 11297,0.0000092551,0.4167067262|C,1.1455876036,-1.2278877702,-0.180841 2258|C,-1.1455907535,-1.2279121731,-0.1808391416|C,-1.4363016659,-0.00 00155925,0.4166966483|C,-1.1456130314,1.2278849958,-0.1808418845|H,1.3 47931259,2.1544471839,0.3485757409|H,1.6296871956,0.0000032718,1.49002 81577|H,-1.6297261057,-0.0000165208,1.4900165421|H,-1.1260936576,1.309 4413612,-1.2641335458|H,-1.348006268,2.1544249899,0.3485404569|H,1.126 0602256,1.3094820306,-1.2641133897|H,1.34797627,-2.1544305121,0.348537 9779|H,1.1260764444,-1.3094386486,-1.2641333985|H,-1.12607621,-1.30947 50791,-1.264130304|H,-1.347961287,-2.1544531812,0.348550257||Version=E M64W-G09RevC.01|State=1-A|HF=-234.5042598|RMSD=1.210e-009|RMSF=8.068e- 006|Dipole=-0.0000001,0.,-0.0048475|Quadrupole=-4.6584896,2.247891,2.4 105986,-0.0000775,-0.0000281,-0.0000005|PG=C01 [X(C6H10)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 6 minutes 44.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 14:45:59 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G 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=10,11=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\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\boat\OPT_BOAT_QST2_321G_2.chk ---------------- Boat_ts_opt_631G ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.145564851,1.2279103893,-0.180822617 C,0,1.4362711297,0.0000092551,0.4167067262 C,0,1.1455876036,-1.2278877702,-0.1808412258 C,0,-1.1455907535,-1.2279121731,-0.1808391416 C,0,-1.4363016659,-0.0000155925,0.4166966483 C,0,-1.1456130314,1.2278849958,-0.1808418845 H,0,1.347931259,2.1544471839,0.3485757409 H,0,1.6296871956,0.0000032718,1.4900281577 H,0,-1.6297261057,-0.0000165208,1.4900165421 H,0,-1.1260936576,1.3094413612,-1.2641335458 H,0,-1.348006268,2.1544249899,0.3485404569 H,0,1.1260602256,1.3094820306,-1.2641133897 H,0,1.34797627,-2.1544305121,0.3485379779 H,0,1.1260764444,-1.3094386486,-1.2641333985 H,0,-1.12607621,-1.3094750791,-1.264130304 H,0,-1.347961287,-2.1544531812,0.348550257 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2912 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.5181 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7123 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0865 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3962 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8726 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2912 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.5181 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.7123 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.7123 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.5181 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.7123 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0865 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.5181 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.0175 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1887 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 113.6057 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 114.0996 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 119.7664 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 110.4971 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 77.5704 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 115.1673 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 40.8444 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 63.4129 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 98.7684 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 123.1585 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 77.9825 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.2662 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 77.9825 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.2662 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 100.2155 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 102.0175 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 120.1889 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 119.7663 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 113.6062 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 114.0991 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 115.1673 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 110.4963 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 77.5703 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 63.413 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 98.769 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 40.8444 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 102.0175 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 114.0996 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 113.6058 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 119.7664 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 120.1888 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 40.8444 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 98.7683 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 77.5704 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 63.4128 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 110.497 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 115.1673 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 77.9825 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 77.9825 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 100.2155 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 123.1585 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.2662 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.2662 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 102.0175 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 114.0991 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 119.7662 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 120.1889 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 113.6063 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 98.769 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 77.5703 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 40.8444 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 115.1673 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 63.413 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 110.4963 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 66.8357 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0003 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -95.4099 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.971 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 110.1351 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 14.7254 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 42.8381 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -23.9978 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.4074 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 87.691 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 20.855 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -74.5546 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -28.9379 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -95.7739 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 168.8165 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0007 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -66.8362 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.9715 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 28.9374 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -42.839 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -87.6918 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -110.1355 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 95.7733 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 23.997 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -20.8558 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 95.4094 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -14.7259 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -168.817 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.4066 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 74.5538 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.1022 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0005 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.9487 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0005 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.1012 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.9496 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.9487 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.9496 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0004 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0006 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0003 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 66.8357 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -95.4099 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 20.8551 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 87.691 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -74.5546 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -23.9978 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 42.8382 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.4074 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -95.7738 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -28.9378 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 168.8166 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 110.1351 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.9711 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 14.7255 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0003 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -20.8559 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 95.7733 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -110.1356 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 23.9969 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -66.8362 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -87.6918 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 28.9374 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.9715 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -42.839 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 95.4094 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 74.5538 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -168.817 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -14.7259 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.4066 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 1.145565 1.227910 -0.180823 2 6 0 1.436271 0.000009 0.416707 3 6 0 1.145588 -1.227888 -0.180841 4 6 0 -1.145591 -1.227912 -0.180839 5 6 0 -1.436302 -0.000016 0.416697 6 6 0 -1.145613 1.227885 -0.180842 7 1 0 1.347931 2.154447 0.348576 8 1 0 1.629687 0.000003 1.490028 9 1 0 -1.629726 -0.000017 1.490017 10 1 0 -1.126094 1.309441 -1.264134 11 1 0 -1.348006 2.154425 0.348540 12 1 0 1.126060 1.309482 -1.264113 13 1 0 1.347976 -2.154431 0.348538 14 1 0 1.126076 -1.309439 -1.264133 15 1 0 -1.126076 -1.309475 -1.264130 16 1 0 -1.347961 -2.154453 0.348550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396171 0.000000 3 C 2.455798 1.396170 0.000000 4 C 3.358639 2.920764 2.291178 0.000000 5 C 2.920765 2.872573 2.920766 1.396170 0.000000 6 C 2.291178 2.920765 3.358634 2.455797 1.396170 7 H 1.086133 2.157324 3.429492 4.235361 3.521122 8 H 2.129289 1.090609 2.129289 3.464353 3.248435 9 H 3.464354 3.248435 3.464361 2.129289 1.090609 10 H 2.518063 3.332499 3.573807 2.758998 2.153160 11 H 2.712296 3.521130 4.235362 3.429493 2.157326 12 H 1.086533 2.153162 2.759004 3.573829 3.332507 13 H 3.429493 2.157326 1.086133 2.712297 3.521129 14 H 2.759000 2.153160 1.086533 2.518064 3.332501 15 H 3.573826 3.332504 2.518060 1.086533 2.153161 16 H 4.235362 3.521123 2.712299 1.086133 2.157325 6 7 8 9 10 6 C 0.000000 7 H 2.712299 0.000000 8 H 3.464360 2.454369 0.000000 9 H 2.129290 3.848512 3.259413 0.000000 10 H 1.086533 3.071753 4.110275 3.090901 0.000000 11 H 1.086133 2.695938 3.848530 2.454374 1.834110 12 H 2.518062 1.834110 3.090901 4.110277 2.252154 13 H 4.235362 4.308878 2.454373 3.848530 4.551938 14 H 3.573808 3.827343 3.090901 4.110277 3.454099 15 H 2.759002 4.551955 4.110274 3.090901 2.618916 16 H 3.429492 5.082761 3.848512 2.454370 3.827341 11 12 13 14 15 11 H 0.000000 12 H 3.071740 0.000000 13 H 5.082771 3.827347 0.000000 14 H 4.551940 2.618921 1.834110 0.000000 15 H 3.827344 3.454136 3.071740 2.252153 0.000000 16 H 4.308878 4.551957 2.695938 3.071752 1.834110 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 1.145595 -1.227897 0.180346 2 6 0 1.436285 0.000008 -0.417183 3 6 0 1.145585 1.227902 0.180365 4 6 0 -1.145594 1.227895 0.180363 5 6 0 -1.436288 -0.000006 -0.417173 6 6 0 -1.145583 -1.227902 0.180366 7 1 0 1.347974 -2.154431 -0.349052 8 1 0 1.629701 0.000017 -1.490504 9 1 0 -1.629713 -0.000007 -1.490493 10 1 0 -1.126062 -1.309458 1.263657 11 1 0 -1.347964 -2.154445 -0.349017 12 1 0 1.126091 -1.309469 1.263637 13 1 0 1.347961 2.154447 -0.349014 14 1 0 1.126072 1.309452 1.263657 15 1 0 -1.126080 1.309458 1.263654 16 1 0 -1.347977 2.154433 -0.349027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3894657 3.4278462 2.2137615 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0291328212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\boat\OPT_BOAT_QST2_321G_2.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) 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=12872294. SCF Done: E(RB3LYP) = -234.504259822 A.U. after 1 cycles Convg = 0.6366D-09 -V/T = 2.0065 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.43165948D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12573152. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.38D-15 1.96D-09 XBig12= 1.56D+02 1.05D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.38D-15 1.96D-09 XBig12= 1.87D+01 1.68D+00. 48 vectors produced by pass 2 Test12= 3.38D-15 1.96D-09 XBig12= 1.62D-01 9.73D-02. 48 vectors produced by pass 3 Test12= 3.38D-15 1.96D-09 XBig12= 2.03D-04 3.72D-03. 48 vectors produced by pass 4 Test12= 3.38D-15 1.96D-09 XBig12= 1.59D-07 8.04D-05. 22 vectors produced by pass 5 Test12= 3.38D-15 1.96D-09 XBig12= 1.19D-10 2.21D-06. 3 vectors produced by pass 6 Test12= 3.38D-15 1.96D-09 XBig12= 8.77D-14 5.59D-08. 3 vectors produced by pass 7 Test12= 3.38D-15 1.96D-09 XBig12= 2.15D-16 3.94D-09. 1 vectors produced by pass 8 Test12= 3.38D-15 1.96D-09 XBig12= 1.41D-16 2.18D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 83.57 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19148 -10.19146 -10.19144 -10.19143 -10.18403 Alpha occ. eigenvalues -- -10.18397 -0.80702 -0.77330 -0.69391 -0.65411 Alpha occ. eigenvalues -- -0.57242 -0.53907 -0.48743 -0.46385 -0.44806 Alpha occ. eigenvalues -- -0.41617 -0.39119 -0.37471 -0.36888 -0.34927 Alpha occ. eigenvalues -- -0.34619 -0.23142 -0.22938 Alpha virt. eigenvalues -- -0.02389 -0.01163 0.01494 0.02340 0.02851 Alpha virt. eigenvalues -- 0.03107 0.05188 0.05439 0.05938 0.06382 Alpha virt. eigenvalues -- 0.07631 0.09394 0.10264 0.10511 0.10657 Alpha virt. eigenvalues -- 0.10677 0.11142 0.13623 0.13805 0.15108 Alpha virt. eigenvalues -- 0.15422 0.15688 0.17584 0.18022 0.18996 Alpha virt. eigenvalues -- 0.20435 0.21602 0.21706 0.26768 0.27180 Alpha virt. eigenvalues -- 0.28869 0.29300 0.29821 0.32628 0.33071 Alpha virt. eigenvalues -- 0.34296 0.34627 0.35538 0.35724 0.40435 Alpha virt. eigenvalues -- 0.42844 0.58547 0.62031 0.66772 0.68155 Alpha virt. eigenvalues -- 0.68553 0.71990 0.72429 0.77951 0.78857 Alpha virt. eigenvalues -- 0.78916 0.79716 0.84353 0.86210 0.86682 Alpha virt. eigenvalues -- 0.88639 0.90899 0.92834 0.97201 1.00481 Alpha virt. eigenvalues -- 1.04630 1.06875 1.11974 1.12085 1.12148 Alpha virt. eigenvalues -- 1.15385 1.16498 1.16595 1.18781 1.21114 Alpha virt. eigenvalues -- 1.28737 1.35258 1.46861 1.69046 1.77700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839569 0.280591 -0.248539 -0.193720 0.005357 0.146333 2 C 0.280591 5.126394 0.280589 0.005358 -0.052869 0.005361 3 C -0.248539 0.280589 5.839574 0.146333 0.005361 -0.193723 4 C -0.193720 0.005358 0.146333 5.839567 0.280593 -0.248538 5 C 0.005357 -0.052869 0.005361 0.280593 5.126392 0.280589 6 C 0.146333 0.005361 -0.193723 -0.248538 0.280589 5.839573 7 H 0.356109 -0.031736 0.021115 -0.000131 -0.000366 -0.011857 8 H -0.042487 0.377692 -0.042487 0.002744 -0.007679 0.002744 9 H 0.002744 -0.007680 0.002744 -0.042487 0.377692 -0.042488 10 H -0.051497 0.008086 0.009196 0.015589 -0.086321 0.415488 11 H -0.011857 -0.000366 -0.000131 0.021115 -0.031735 0.356108 12 H 0.415488 -0.086320 0.015589 0.009196 0.008086 -0.051497 13 H 0.021115 -0.031735 0.356108 -0.011857 -0.000366 -0.000131 14 H 0.015589 -0.086321 0.415488 -0.051497 0.008086 0.009196 15 H 0.009196 0.008086 -0.051497 0.415487 -0.086320 0.015589 16 H -0.000131 -0.000366 -0.011857 0.356109 -0.031736 0.021115 7 8 9 10 11 12 1 C 0.356109 -0.042487 0.002744 -0.051497 -0.011857 0.415488 2 C -0.031736 0.377692 -0.007680 0.008086 -0.000366 -0.086320 3 C 0.021115 -0.042487 0.002744 0.009196 -0.000131 0.015589 4 C -0.000131 0.002744 -0.042487 0.015589 0.021115 0.009196 5 C -0.000366 -0.007679 0.377692 -0.086321 -0.031735 0.008086 6 C -0.011857 0.002744 -0.042488 0.415488 0.356108 -0.051497 7 H 0.526618 -0.005194 0.000029 0.000759 -0.001454 -0.033454 8 H -0.005194 0.549499 -0.000441 -0.000054 0.000029 0.004405 9 H 0.000029 -0.000441 0.549499 0.004405 -0.005194 -0.000054 10 H 0.000759 -0.000054 0.004405 0.537776 -0.033454 -0.002872 11 H -0.001454 0.000029 -0.005194 -0.033454 0.526618 0.000759 12 H -0.033454 0.004405 -0.000054 -0.002872 0.000759 0.537775 13 H -0.000184 -0.005194 0.000029 -0.000012 0.000000 0.000040 14 H 0.000040 0.004405 -0.000054 -0.000236 -0.000012 0.002607 15 H -0.000012 -0.000054 0.004405 0.002607 0.000040 -0.000236 16 H 0.000000 0.000029 -0.005194 0.000040 -0.000184 -0.000012 13 14 15 16 1 C 0.021115 0.015589 0.009196 -0.000131 2 C -0.031735 -0.086321 0.008086 -0.000366 3 C 0.356108 0.415488 -0.051497 -0.011857 4 C -0.011857 -0.051497 0.415487 0.356109 5 C -0.000366 0.008086 -0.086320 -0.031736 6 C -0.000131 0.009196 0.015589 0.021115 7 H -0.000184 0.000040 -0.000012 0.000000 8 H -0.005194 0.004405 -0.000054 0.000029 9 H 0.000029 -0.000054 0.004405 -0.005194 10 H -0.000012 -0.000236 0.002607 0.000040 11 H 0.000000 -0.000012 0.000040 -0.000184 12 H 0.000040 0.002607 -0.000236 -0.000012 13 H 0.526618 -0.033454 0.000759 -0.001454 14 H -0.033454 0.537776 -0.002872 0.000759 15 H 0.000759 -0.002872 0.537776 -0.033454 16 H -0.001454 0.000759 -0.033454 0.526618 Mulliken atomic charges: 1 1 C -0.543860 2 C 0.205238 3 C -0.543861 4 C -0.543859 5 C 0.205237 6 C -0.543861 7 H 0.179720 8 H 0.162043 9 H 0.162043 10 H 0.180500 11 H 0.179720 12 H 0.180500 13 H 0.179720 14 H 0.180500 15 H 0.180500 16 H 0.179720 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.183640 2 C 0.367281 3 C -0.183641 4 C -0.183639 5 C 0.367280 6 C -0.183641 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.042628 2 C -0.119218 3 C 0.042629 4 C 0.042628 5 C -0.119218 6 C 0.042630 7 H 0.008036 8 H 0.018826 9 H 0.018826 10 H -0.000469 11 H 0.008036 12 H -0.000468 13 H 0.008036 14 H -0.000469 15 H -0.000468 16 H 0.008036 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050195 2 C -0.100392 3 C 0.050197 4 C 0.050196 5 C -0.100392 6 C 0.050197 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): = 623.1663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0123 Tot= 0.0123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9763 YY= -36.6870 ZZ= -36.4681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2658 YY= 3.0235 ZZ= 3.2423 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8997 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3277 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6971 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.6925 YYYY= -337.3486 ZZZZ= -102.1833 XXXY= -0.0001 XXXZ= 0.0009 YYYX= 0.0001 YYYZ= -0.0004 ZZZX= 0.0006 ZZZY= -0.0004 XXYY= -133.6256 XXZZ= -87.6450 YYZZ= -74.5075 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= -0.0001 N-N= 2.230291328212D+02 E-N=-9.884408701186D+02 KE= 2.329804061204D+02 Exact polarizability: 98.730 0.000 91.578 0.000 0.000 60.396 Approx polarizability: 154.048 0.000 154.095 0.000 0.000 86.232 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 --- -475.9916 -16.5061 -0.0003 0.0003 0.0011 10.9975 Low frequencies --- 19.3829 133.3606 247.4065 ****** 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 -- -475.9895 133.3373 247.4065 Red. masses -- 8.8127 2.3143 6.6691 Frc consts -- 1.1764 0.0242 0.2405 IR Inten -- 3.3483 0.0000 0.1270 Atom AN X Y Z X Y Z X Y Z 1 6 0.42 0.02 -0.01 -0.01 0.04 0.16 0.34 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.16 0.00 -0.02 3 6 -0.42 0.02 0.01 0.01 0.04 -0.16 0.34 0.01 0.01 4 6 0.42 0.02 0.01 0.01 -0.04 0.16 -0.34 0.01 0.01 5 6 0.00 -0.05 0.00 0.00 0.04 0.00 -0.16 0.00 -0.02 6 6 -0.42 0.02 -0.01 -0.01 -0.04 -0.16 -0.34 -0.01 0.01 7 1 0.24 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 0.00 0.00 0.00 -0.19 0.00 0.22 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.19 0.00 -0.22 0.00 -0.01 10 1 0.11 0.03 -0.03 -0.11 -0.22 -0.18 -0.14 0.01 0.01 11 1 -0.24 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.11 0.03 -0.03 -0.11 0.22 0.18 0.14 0.01 0.01 13 1 -0.24 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.11 0.03 0.03 0.11 0.22 -0.18 0.14 -0.01 0.01 15 1 -0.11 0.03 0.03 0.11 -0.22 0.18 -0.14 -0.01 0.01 16 1 0.24 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 319.9971 369.3893 394.0809 Red. masses -- 4.3346 2.0260 2.0486 Frc consts -- 0.2615 0.1629 0.1874 IR Inten -- 0.0000 2.9320 0.0258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 -0.04 0.07 0.00 0.08 -0.05 -0.02 -0.04 2 6 0.00 0.13 0.00 -0.15 0.00 0.01 0.18 0.00 0.09 3 6 0.20 0.16 0.04 0.07 0.00 0.08 -0.05 0.02 -0.04 4 6 0.20 -0.16 -0.04 0.07 0.00 -0.08 0.05 0.02 -0.04 5 6 0.00 -0.13 0.00 -0.15 0.00 -0.01 -0.18 0.00 0.09 6 6 -0.20 -0.16 0.04 0.07 0.00 -0.08 0.05 -0.02 -0.04 7 1 -0.25 0.15 -0.04 0.01 0.00 0.05 0.07 0.01 -0.06 8 1 0.00 0.16 0.00 -0.53 0.00 -0.06 0.54 0.00 0.15 9 1 0.00 -0.16 0.00 -0.53 0.00 0.06 -0.54 0.00 0.15 10 1 -0.22 -0.16 0.04 0.27 -0.01 -0.09 0.22 -0.10 -0.05 11 1 -0.25 -0.15 0.04 0.01 0.00 -0.05 -0.07 0.01 -0.06 12 1 -0.22 0.16 -0.04 0.27 0.01 0.09 -0.22 -0.10 -0.05 13 1 0.25 0.15 0.04 0.01 0.00 0.05 0.07 -0.01 -0.06 14 1 0.22 0.16 0.04 0.27 -0.01 0.09 -0.22 0.10 -0.05 15 1 0.22 -0.16 -0.04 0.27 0.01 -0.09 0.22 0.10 -0.05 16 1 0.25 -0.15 -0.04 0.01 0.00 -0.05 -0.07 -0.01 -0.06 7 8 9 A A A Frequencies -- 416.3941 442.8333 739.3061 Red. masses -- 1.7482 1.8212 1.3679 Frc consts -- 0.1786 0.2104 0.4405 IR Inten -- 4.9294 0.0316 0.1408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.02 0.09 0.03 0.00 -0.03 -0.01 2 6 0.02 0.00 -0.12 0.07 0.00 -0.11 -0.12 0.00 0.00 3 6 -0.01 -0.09 0.04 -0.02 -0.09 0.03 0.00 0.03 -0.01 4 6 -0.01 0.09 -0.04 0.02 -0.09 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 0.12 -0.07 0.00 -0.11 0.12 0.00 0.00 6 6 -0.01 -0.09 -0.04 0.02 0.09 0.03 0.00 -0.03 -0.01 7 1 0.02 -0.04 0.28 0.00 -0.04 0.27 0.40 -0.01 0.12 8 1 0.06 0.00 -0.11 0.18 0.00 -0.08 0.19 0.00 0.06 9 1 0.06 0.00 0.11 -0.18 0.00 -0.08 -0.19 0.00 0.06 10 1 -0.06 -0.37 -0.06 0.08 0.36 0.05 0.22 0.06 -0.01 11 1 0.02 0.04 -0.28 0.00 -0.04 0.27 -0.40 -0.01 0.12 12 1 -0.06 0.37 0.06 -0.08 0.36 0.05 -0.22 0.06 -0.01 13 1 0.02 0.04 0.28 0.00 0.04 0.27 0.40 0.01 0.12 14 1 -0.06 -0.37 0.06 -0.08 -0.36 0.05 -0.22 -0.06 -0.01 15 1 -0.06 0.37 -0.06 0.08 -0.36 0.05 0.22 -0.06 -0.01 16 1 0.02 -0.04 -0.28 0.00 0.04 0.27 -0.40 0.01 0.12 10 11 12 A A A Frequencies -- 766.2426 772.6842 837.1270 Red. masses -- 1.3886 1.0866 1.0889 Frc consts -- 0.4804 0.3822 0.4496 IR Inten -- 51.3904 0.5702 11.2798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.02 -0.01 -0.03 0.01 0.02 -0.01 2 6 0.12 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 3 6 -0.02 -0.02 0.02 0.02 -0.01 0.03 -0.01 0.02 0.01 4 6 -0.02 0.02 -0.02 -0.02 -0.01 0.03 0.01 0.02 0.01 5 6 0.12 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 6 6 -0.02 -0.02 -0.02 0.02 -0.01 -0.03 -0.01 0.02 -0.01 7 1 -0.42 -0.01 -0.06 0.28 -0.05 0.17 -0.40 -0.05 -0.03 8 1 -0.28 0.00 -0.07 0.00 0.03 0.00 0.00 -0.06 0.00 9 1 -0.28 0.00 0.07 0.00 0.03 0.00 0.00 -0.06 0.00 10 1 0.15 0.01 -0.02 0.34 0.15 -0.03 0.29 0.05 -0.02 11 1 -0.42 0.01 0.06 -0.28 -0.05 0.17 0.40 -0.05 -0.03 12 1 0.15 -0.01 0.02 -0.34 0.15 -0.03 -0.29 0.05 -0.02 13 1 -0.42 0.01 -0.06 -0.28 -0.05 -0.17 0.40 -0.05 0.03 14 1 0.15 0.01 0.02 0.34 0.15 0.03 0.29 0.05 0.02 15 1 0.15 -0.01 -0.02 -0.34 0.15 0.03 -0.29 0.05 0.02 16 1 -0.42 -0.01 0.06 0.28 -0.05 -0.17 -0.40 -0.05 0.03 13 14 15 A A A Frequencies -- 844.0165 969.7705 983.2278 Red. masses -- 1.1180 1.1148 1.2361 Frc consts -- 0.4692 0.6177 0.7041 IR Inten -- 0.0000 0.0000 3.5063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 -0.01 0.02 0.05 -0.05 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.00 3 6 -0.01 0.02 -0.05 0.01 0.02 -0.05 -0.05 0.02 0.00 4 6 -0.01 -0.02 0.05 0.01 -0.02 0.05 0.05 0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 0.00 6 6 0.01 -0.02 -0.05 -0.01 -0.02 -0.05 0.05 -0.02 0.00 7 1 -0.33 0.05 -0.12 0.15 0.19 -0.20 0.33 0.02 0.06 8 1 0.00 -0.07 0.00 0.00 -0.23 0.00 -0.21 0.00 -0.05 9 1 0.00 0.07 0.00 0.00 0.23 0.00 0.21 0.00 -0.05 10 1 0.33 0.09 -0.05 -0.15 0.32 -0.01 -0.33 0.01 0.02 11 1 -0.33 -0.05 0.12 0.15 -0.19 0.20 -0.33 0.02 0.06 12 1 0.33 -0.09 0.05 -0.15 -0.32 0.01 0.33 0.01 0.02 13 1 0.33 0.05 0.12 -0.15 0.19 0.20 0.33 -0.02 0.06 14 1 -0.33 -0.09 -0.05 0.15 -0.32 -0.01 0.33 -0.01 0.02 15 1 -0.33 0.09 0.05 0.15 0.32 0.01 -0.33 -0.01 0.02 16 1 0.33 -0.05 -0.12 -0.15 -0.19 -0.20 -0.33 -0.02 0.06 16 17 18 A A A Frequencies -- 994.1545 1017.2514 1021.7143 Red. masses -- 1.1051 1.2525 1.4263 Frc consts -- 0.6435 0.7636 0.8772 IR Inten -- 0.2672 0.0000 10.2905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.07 -0.01 0.00 0.08 -0.04 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.03 3 6 0.01 0.02 -0.04 0.07 -0.01 0.00 0.08 0.04 0.01 4 6 -0.01 0.02 -0.04 0.07 0.01 0.00 0.08 -0.04 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.03 6 6 0.01 0.02 0.04 -0.07 0.01 0.00 0.08 0.04 -0.01 7 1 0.12 0.18 -0.19 0.33 0.05 0.04 -0.33 -0.14 0.03 8 1 0.00 -0.26 0.00 0.00 -0.01 0.00 0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.00 0.01 0.00 0.13 0.00 0.00 10 1 0.21 -0.30 0.01 0.36 -0.01 -0.02 -0.32 0.00 0.00 11 1 -0.12 0.18 -0.19 0.33 -0.05 -0.04 -0.33 0.14 -0.03 12 1 -0.21 -0.30 0.01 0.36 0.01 0.02 -0.32 0.00 0.00 13 1 -0.12 0.18 0.19 -0.33 0.05 -0.04 -0.33 0.14 0.03 14 1 0.21 -0.30 -0.01 -0.36 0.01 -0.02 -0.32 0.00 0.00 15 1 -0.21 -0.30 -0.01 -0.36 -0.01 0.02 -0.32 0.00 0.00 16 1 0.12 0.18 0.19 -0.33 -0.05 0.04 -0.33 -0.14 -0.03 19 20 21 A A A Frequencies -- 1041.2634 1041.3934 1072.6567 Red. masses -- 1.2824 1.4320 1.5309 Frc consts -- 0.8192 0.9150 1.0378 IR Inten -- 68.3506 0.0734 4.4551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.00 0.09 0.01 0.03 0.10 0.00 2 6 -0.07 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.02 3 6 0.01 -0.06 0.02 0.00 -0.09 0.01 0.03 -0.10 0.00 4 6 0.01 0.06 -0.02 0.00 -0.09 0.01 0.03 0.10 0.00 5 6 -0.07 0.00 0.01 0.06 0.00 0.00 0.00 0.00 -0.02 6 6 0.01 -0.06 -0.02 0.00 0.09 0.01 0.03 -0.10 0.00 7 1 -0.16 0.12 -0.15 0.06 0.22 -0.20 0.05 0.24 -0.21 8 1 0.51 0.00 0.10 0.40 0.00 0.09 -0.25 0.00 -0.02 9 1 0.51 0.00 -0.10 -0.41 0.00 0.09 -0.25 0.00 0.02 10 1 0.21 0.05 -0.02 -0.24 -0.08 0.00 -0.30 0.10 0.03 11 1 -0.16 -0.12 0.15 -0.06 0.22 -0.20 0.05 -0.24 0.21 12 1 0.21 -0.05 0.02 0.24 -0.08 0.00 -0.30 -0.10 -0.03 13 1 -0.16 -0.12 -0.15 0.06 -0.22 -0.20 0.05 -0.24 -0.21 14 1 0.21 0.05 0.02 0.24 0.08 0.00 -0.30 0.10 -0.03 15 1 0.21 -0.05 -0.02 -0.24 0.08 0.00 -0.30 -0.10 0.03 16 1 -0.16 0.12 0.15 -0.06 -0.22 -0.20 0.05 0.24 0.21 22 23 24 A A A Frequencies -- 1076.4511 1293.9676 1301.5168 Red. masses -- 1.4093 2.2310 2.1132 Frc consts -- 0.9622 2.2009 2.1090 IR Inten -- 0.1212 0.1610 0.3806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.01 0.03 0.03 -0.10 0.02 0.03 -0.09 2 6 -0.04 0.00 -0.05 -0.04 0.00 0.18 -0.04 0.00 0.17 3 6 -0.01 0.09 0.01 0.03 -0.03 -0.10 0.02 -0.03 -0.09 4 6 0.01 0.09 0.01 0.03 0.03 0.10 -0.02 -0.03 -0.09 5 6 0.04 0.00 -0.05 -0.04 0.00 -0.18 0.04 0.00 0.17 6 6 0.01 -0.09 0.01 0.03 -0.03 0.10 -0.02 0.03 -0.09 7 1 -0.15 -0.19 0.12 -0.10 -0.03 0.01 -0.08 -0.05 0.04 8 1 0.44 0.00 0.04 -0.05 0.00 0.19 -0.04 0.00 0.18 9 1 -0.44 0.00 0.04 -0.05 0.00 -0.19 0.04 0.00 0.18 10 1 -0.26 0.05 0.03 0.05 -0.43 0.07 -0.14 0.42 -0.06 11 1 0.15 -0.19 0.12 -0.10 0.03 -0.01 0.08 -0.05 0.04 12 1 0.26 0.05 0.03 0.05 0.43 -0.07 0.14 0.42 -0.06 13 1 -0.15 0.19 0.12 -0.10 0.03 0.01 -0.08 0.05 0.04 14 1 0.26 -0.05 0.03 0.05 -0.43 -0.07 0.14 -0.42 -0.06 15 1 -0.26 -0.05 0.03 0.05 0.43 0.07 -0.14 -0.42 -0.06 16 1 0.15 0.19 0.12 -0.10 -0.03 -0.01 0.08 0.05 0.04 25 26 27 A A A Frequencies -- 1305.1934 1327.3556 1467.8575 Red. masses -- 1.3968 1.2597 1.3138 Frc consts -- 1.4019 1.3076 1.6678 IR Inten -- 0.0662 0.0000 8.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.05 -0.01 -0.04 0.05 0.01 0.00 -0.03 2 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.01 -0.05 -0.05 0.01 -0.04 -0.05 -0.01 0.00 0.03 4 6 0.01 -0.05 -0.05 0.01 0.04 0.05 0.01 0.00 0.03 5 6 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.01 -0.05 0.05 -0.01 0.04 -0.05 -0.01 0.00 -0.03 7 1 -0.06 -0.07 0.05 0.01 -0.04 0.05 -0.06 -0.20 0.27 8 1 0.00 0.58 0.00 0.00 0.64 0.00 0.00 -0.40 0.00 9 1 0.00 0.58 0.00 0.00 -0.64 0.00 0.00 -0.40 0.00 10 1 0.15 -0.19 0.04 -0.03 0.19 -0.05 -0.01 -0.21 -0.03 11 1 0.06 -0.07 0.05 0.01 0.04 -0.05 0.06 -0.20 0.27 12 1 -0.15 -0.19 0.04 -0.03 -0.19 0.05 0.01 -0.21 -0.03 13 1 0.06 -0.07 -0.05 -0.01 -0.04 -0.05 0.06 -0.20 -0.27 14 1 0.15 -0.19 -0.04 0.03 -0.19 -0.05 -0.01 -0.21 0.03 15 1 -0.15 -0.19 -0.04 0.03 0.19 0.05 0.01 -0.21 0.03 16 1 -0.06 -0.07 -0.05 -0.01 0.04 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1475.8022 1541.9925 1555.5983 Red. masses -- 1.1782 1.3039 1.2682 Frc consts -- 1.5119 1.8267 1.8081 IR Inten -- 0.0000 0.8580 10.4700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 -0.03 0.02 0.00 -0.03 3 6 0.00 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.00 -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 0.03 -0.02 0.00 -0.03 6 6 0.00 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.16 -0.33 0.02 0.16 -0.33 8 1 0.00 -0.25 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 0.00 0.25 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 10 1 0.04 0.28 0.03 -0.04 -0.31 -0.06 0.06 0.32 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.16 0.33 -0.02 0.16 -0.33 12 1 0.04 -0.28 -0.03 -0.04 0.31 0.06 -0.06 0.32 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.33 0.02 -0.16 -0.33 14 1 -0.04 -0.28 0.03 -0.04 -0.31 0.06 -0.06 -0.32 0.06 15 1 -0.04 0.28 -0.03 -0.04 0.31 -0.06 0.06 -0.32 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.33 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1570.5071 1627.6120 3141.5044 Red. masses -- 1.8902 3.4926 1.0835 Frc consts -- 2.7468 5.4513 6.3001 IR Inten -- 0.9962 0.0000 5.3683 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 -0.04 0.06 -0.25 0.01 0.02 0.19 -0.02 0.11 0.06 8 1 0.00 -0.28 0.00 0.00 0.37 0.00 0.12 0.00 -0.67 9 1 0.00 -0.28 0.00 0.00 -0.37 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.28 0.09 0.00 0.00 0.04 11 1 0.04 0.06 -0.25 0.01 -0.02 -0.19 -0.02 -0.11 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.28 -0.09 0.00 0.00 -0.04 13 1 0.04 0.06 0.25 -0.01 0.02 -0.19 -0.02 -0.11 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.28 0.09 0.00 0.00 -0.04 15 1 -0.09 0.33 -0.06 -0.02 0.28 -0.09 0.00 0.00 0.04 16 1 -0.04 0.06 0.25 -0.01 -0.02 0.19 -0.02 0.11 -0.06 34 35 36 A A A Frequencies -- 3145.0217 3152.4777 3155.3175 Red. masses -- 1.0848 1.0586 1.0623 Frc consts -- 6.3222 6.1984 6.2313 IR Inten -- 32.3492 0.0000 10.9437 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 0.01 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 -0.01 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 -0.10 -0.06 -0.05 0.26 0.16 -0.05 0.24 0.15 8 1 -0.12 0.00 0.67 0.00 0.00 0.00 -0.03 0.00 0.14 9 1 0.12 0.00 0.67 0.00 0.00 0.00 -0.03 0.00 -0.14 10 1 0.00 0.00 0.02 0.01 -0.02 0.39 0.02 -0.02 0.39 11 1 -0.02 -0.10 -0.06 -0.05 -0.26 -0.16 -0.05 -0.24 -0.15 12 1 0.00 0.00 0.02 0.01 0.02 -0.39 0.02 0.02 -0.39 13 1 0.02 0.10 -0.06 0.05 0.26 -0.16 -0.05 -0.24 0.15 14 1 0.00 0.00 0.02 -0.01 0.02 0.39 0.02 -0.02 -0.39 15 1 0.00 0.00 0.02 -0.01 -0.02 -0.39 0.02 0.02 0.39 16 1 -0.02 0.10 -0.06 0.05 -0.26 0.16 -0.05 0.24 -0.15 37 38 39 A A A Frequencies -- 3161.4830 3166.1580 3240.4968 Red. masses -- 1.0554 1.0602 1.1154 Frc consts -- 6.2149 6.2616 6.9011 IR Inten -- 30.7822 5.8040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -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 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.00 -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 0.00 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.28 0.17 0.06 -0.27 -0.16 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.12 0.00 0.00 0.00 10 1 -0.01 0.02 -0.37 0.02 -0.02 0.37 0.01 -0.03 0.31 11 1 0.06 0.28 0.17 -0.06 -0.27 -0.16 0.07 0.34 0.19 12 1 0.01 0.02 -0.37 -0.02 -0.02 0.37 0.01 0.03 -0.31 13 1 0.06 0.28 -0.17 0.06 0.27 -0.16 -0.07 -0.34 0.19 14 1 -0.01 0.02 0.37 -0.02 0.02 0.37 -0.01 0.03 0.31 15 1 0.01 0.02 0.37 0.02 0.02 0.37 -0.01 -0.03 -0.31 16 1 -0.06 0.28 -0.17 -0.06 0.27 -0.16 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3242.7500 3251.5582 3256.5368 Red. masses -- 1.1150 1.1141 1.1139 Frc consts -- 6.9079 6.9398 6.9602 IR Inten -- 2.1002 13.6455 46.3334 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 -0.19 -0.07 0.32 0.18 0.06 -0.31 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.11 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.11 10 1 0.01 -0.03 0.30 0.01 -0.03 0.33 -0.01 0.03 -0.33 11 1 0.07 0.33 0.19 0.07 0.32 0.18 -0.06 -0.31 -0.17 12 1 0.01 0.03 -0.30 -0.01 -0.03 0.33 0.01 0.03 -0.33 13 1 0.07 0.33 -0.19 0.07 0.32 -0.18 0.06 0.31 -0.17 14 1 0.01 -0.03 -0.30 0.01 -0.03 -0.33 0.01 -0.03 -0.33 15 1 0.01 0.03 0.30 -0.01 -0.03 -0.33 -0.01 -0.03 -0.33 16 1 0.07 -0.33 0.19 -0.07 0.32 -0.18 -0.06 0.31 -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 -- 411.15282 526.49422 815.23741 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) 0.21066 0.16451 0.10624 Rotational constants (GHZ): 4.38947 3.42785 2.21376 1 imaginary frequencies ignored. Zero-point vibrational energy 370133.0 (Joules/Mol) 88.46391 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 191.84 355.96 460.40 531.47 566.99 (Kelvin) 599.10 637.14 1063.70 1102.45 1111.72 1204.44 1214.35 1395.28 1414.64 1430.36 1463.60 1470.02 1498.14 1498.33 1543.31 1548.77 1861.73 1872.59 1877.88 1909.77 2111.92 2123.35 2218.58 2238.16 2259.61 2341.77 4519.92 4524.98 4535.71 4539.79 4548.66 4555.39 4662.35 4665.59 4678.26 4685.42 Zero-point correction= 0.140976 (Hartree/Particle) Thermal correction to Energy= 0.147369 Thermal correction to Enthalpy= 0.148313 Thermal correction to Gibbs Free Energy= 0.111458 Sum of electronic and zero-point Energies= -234.363284 Sum of electronic and thermal Energies= -234.356891 Sum of electronic and thermal Enthalpies= -234.355947 Sum of electronic and thermal Free Energies= -234.392802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.475 24.601 77.567 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.670 Vibrational 90.698 18.639 11.768 Vibration 1 0.613 1.920 2.897 Vibration 2 0.661 1.767 1.749 Vibration 3 0.706 1.635 1.310 Vibration 4 0.742 1.535 1.082 Vibration 5 0.761 1.483 0.985 Vibration 6 0.780 1.435 0.904 Vibration 7 0.802 1.377 0.818 Q Log10(Q) Ln(Q) Total Bot 0.540644D-51 -51.267089 -118.046834 Total V=0 0.377859D+14 13.577330 31.262957 Vib (Bot) 0.123006D-63 -63.910073 -147.158381 Vib (Bot) 1 0.152765D+01 0.184024 0.423731 Vib (Bot) 2 0.789836D+00 -0.102463 -0.235930 Vib (Bot) 3 0.587452D+00 -0.231028 -0.531961 Vib (Bot) 4 0.493070D+00 -0.307091 -0.707104 Vib (Bot) 5 0.454235D+00 -0.342720 -0.789142 Vib (Bot) 6 0.422850D+00 -0.373814 -0.860739 Vib (Bot) 7 0.389493D+00 -0.409500 -0.942908 Vib (V=0) 0.859697D+01 0.934346 2.151410 Vib (V=0) 1 0.210739D+01 0.323746 0.745452 Vib (V=0) 2 0.143479D+01 0.156790 0.361022 Vib (V=0) 3 0.127143D+01 0.104291 0.240140 Vib (V=0) 4 0.120222D+01 0.079985 0.184173 Vib (V=0) 5 0.117552D+01 0.070231 0.161712 Vib (V=0) 6 0.115483D+01 0.062518 0.143953 Vib (V=0) 7 0.113380D+01 0.054537 0.125577 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.150379D+06 5.177187 11.920913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004730 -0.000003916 0.000004656 2 6 0.000028701 0.000000043 0.000006105 3 6 -0.000004622 0.000004030 0.000004593 4 6 0.000004663 0.000003772 0.000004658 5 6 -0.000028646 0.000000068 0.000006067 6 6 0.000004699 -0.000003967 0.000004572 7 1 0.000006677 0.000005385 0.000004205 8 1 -0.000002995 -0.000000042 -0.000003766 9 1 0.000002969 0.000000043 -0.000003768 10 1 -0.000009429 -0.000000676 -0.000010051 11 1 -0.000006622 0.000005314 0.000004341 12 1 0.000009357 -0.000000861 -0.000010015 13 1 0.000006645 -0.000005347 0.000004334 14 1 0.000009412 0.000000714 -0.000010080 15 1 -0.000009414 0.000000813 -0.000010060 16 1 -0.000006665 -0.000005373 0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028701 RMS 0.000008067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008479 RMS 0.000002343 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 --- -0.01206 0.00195 0.00332 0.00488 0.00580 Eigenvalues --- 0.01066 0.01096 0.01179 0.01298 0.01301 Eigenvalues --- 0.01309 0.01479 0.01489 0.01540 0.01953 Eigenvalues --- 0.02342 0.03109 0.04287 0.05901 0.06292 Eigenvalues --- 0.07840 0.08063 0.08370 0.09169 0.09187 Eigenvalues --- 0.09614 0.09697 0.10005 0.27283 0.27483 Eigenvalues --- 0.27851 0.28036 0.28543 0.28602 0.30888 Eigenvalues --- 0.31640 0.34664 0.35046 0.36735 0.36752 Eigenvalues --- 0.38321 0.50947 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R14 R5 1 0.33907 -0.33907 0.24934 -0.24934 0.24934 R16 R4 R17 R25 R13 1 -0.24934 0.14270 -0.14270 0.14270 -0.14270 Angle between quadratic step and forces= 55.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63838 0.00000 0.00000 0.00001 0.00001 2.63839 R2 4.32970 0.00000 0.00000 0.00058 0.00058 4.33028 R3 2.05249 0.00000 0.00000 0.00002 0.00002 2.05252 R4 4.75845 0.00001 0.00000 0.00063 0.00063 4.75908 R5 5.12550 0.00000 0.00000 0.00060 0.00060 5.12610 R6 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 R7 2.63838 0.00000 0.00000 0.00001 0.00001 2.63839 R8 5.42838 0.00001 0.00000 0.00047 0.00047 5.42885 R9 2.06095 0.00000 0.00000 -0.00001 -0.00001 2.06094 R10 4.32970 0.00000 0.00000 0.00058 0.00058 4.33028 R11 2.05249 0.00000 0.00000 0.00002 0.00002 2.05252 R12 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 R13 4.75844 0.00001 0.00000 0.00064 0.00064 4.75908 R14 5.12550 0.00000 0.00000 0.00059 0.00059 5.12610 R15 2.63838 0.00000 0.00000 0.00001 0.00001 2.63839 R16 5.12550 0.00000 0.00000 0.00060 0.00060 5.12610 R17 4.75845 0.00001 0.00000 0.00063 0.00063 4.75908 R18 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 R19 2.05249 0.00000 0.00000 0.00002 0.00002 2.05252 R20 2.63838 0.00000 0.00000 0.00001 0.00001 2.63839 R21 2.06095 0.00000 0.00000 -0.00001 -0.00001 2.06094 R22 5.12550 0.00000 0.00000 0.00059 0.00059 5.12610 R23 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 R24 2.05249 0.00000 0.00000 0.00002 0.00002 2.05252 R25 4.75845 0.00001 0.00000 0.00063 0.00063 4.75908 A1 1.78054 0.00000 0.00000 -0.00002 -0.00002 1.78052 A2 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A3 1.98279 0.00000 0.00000 -0.00004 -0.00004 1.98275 A4 1.99141 0.00000 0.00000 -0.00005 -0.00005 1.99136 A5 2.09032 0.00000 0.00000 -0.00002 -0.00002 2.09030 A6 1.92854 0.00000 0.00000 0.00001 0.00001 1.92855 A7 1.35386 0.00000 0.00000 0.00008 0.00008 1.35394 A8 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A9 0.71287 0.00000 0.00000 -0.00008 -0.00008 0.71279 A10 1.10676 0.00000 0.00000 0.00011 0.00011 1.10687 A11 1.72383 0.00000 0.00000 0.00004 0.00004 1.72388 A12 2.14952 0.00000 0.00000 -0.00001 -0.00001 2.14951 A13 1.36105 0.00000 0.00000 0.00002 0.00002 1.36107 A14 2.04668 0.00000 0.00000 0.00000 0.00000 2.04669 A15 1.36105 0.00000 0.00000 0.00002 0.00002 1.36107 A16 2.04668 0.00000 0.00000 0.00000 0.00000 2.04669 A17 1.74909 0.00000 0.00000 -0.00005 -0.00005 1.74904 A18 1.78054 0.00000 0.00000 -0.00002 -0.00002 1.78052 A19 2.09769 0.00000 0.00000 -0.00002 -0.00002 2.09768 A20 2.09032 0.00000 0.00000 -0.00002 -0.00002 2.09030 A21 1.98280 0.00000 0.00000 -0.00005 -0.00005 1.98275 A22 1.99140 0.00000 0.00000 -0.00004 -0.00004 1.99136 A23 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A24 1.92852 0.00000 0.00000 0.00002 0.00002 1.92855 A25 1.35386 0.00000 0.00000 0.00008 0.00008 1.35393 A26 1.10677 0.00000 0.00000 0.00011 0.00011 1.10687 A27 1.72384 0.00000 0.00000 0.00003 0.00003 1.72388 A28 0.71287 0.00000 0.00000 -0.00008 -0.00008 0.71279 A29 1.78054 0.00000 0.00000 -0.00002 -0.00002 1.78052 A30 1.99141 0.00000 0.00000 -0.00005 -0.00005 1.99136 A31 1.98280 0.00000 0.00000 -0.00004 -0.00004 1.98275 A32 2.09032 0.00000 0.00000 -0.00002 -0.00002 2.09030 A33 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A34 0.71287 0.00000 0.00000 -0.00008 -0.00008 0.71279 A35 1.72383 0.00000 0.00000 0.00004 0.00004 1.72388 A36 1.35386 0.00000 0.00000 0.00008 0.00008 1.35393 A37 1.10676 0.00000 0.00000 0.00011 0.00011 1.10687 A38 1.92854 0.00000 0.00000 0.00001 0.00001 1.92855 A39 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A40 1.36105 0.00000 0.00000 0.00002 0.00002 1.36107 A41 1.36105 0.00000 0.00000 0.00002 0.00002 1.36107 A42 1.74909 0.00000 0.00000 -0.00005 -0.00005 1.74904 A43 2.14952 0.00000 0.00000 -0.00001 -0.00001 2.14951 A44 2.04668 0.00000 0.00000 0.00000 0.00000 2.04669 A45 2.04668 0.00000 0.00000 0.00000 0.00000 2.04669 A46 1.78054 0.00000 0.00000 -0.00002 -0.00002 1.78052 A47 1.99140 0.00000 0.00000 -0.00004 -0.00004 1.99136 A48 2.09031 0.00000 0.00000 -0.00002 -0.00002 2.09030 A49 2.09769 0.00000 0.00000 -0.00002 -0.00002 2.09768 A50 1.98280 0.00000 0.00000 -0.00005 -0.00005 1.98275 A51 1.72384 0.00000 0.00000 0.00003 0.00003 1.72388 A52 1.35386 0.00000 0.00000 0.00008 0.00008 1.35393 A53 0.71287 0.00000 0.00000 -0.00008 -0.00008 0.71279 A54 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A55 1.10677 0.00000 0.00000 0.00011 0.00011 1.10687 A56 1.92852 0.00000 0.00000 0.00003 0.00003 1.92855 D1 1.16650 0.00000 0.00000 0.00006 0.00006 1.16656 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -1.66522 0.00000 0.00000 0.00005 0.00005 -1.66516 D4 3.08873 0.00000 0.00000 0.00007 0.00007 3.08880 D5 1.92222 0.00000 0.00000 0.00002 0.00002 1.92224 D6 0.25701 0.00000 0.00000 0.00007 0.00007 0.25707 D7 0.74767 0.00000 0.00000 0.00012 0.00012 0.74778 D8 -0.41884 0.00000 0.00000 0.00007 0.00007 -0.41877 D9 -2.08405 0.00000 0.00000 0.00011 0.00011 -2.08394 D10 1.53050 0.00000 0.00000 0.00001 0.00001 1.53051 D11 0.36399 0.00000 0.00000 -0.00004 -0.00004 0.36395 D12 -1.30122 0.00000 0.00000 0.00001 0.00001 -1.30122 D13 -0.50506 0.00000 0.00000 0.00001 0.00001 -0.50505 D14 -1.67157 0.00000 0.00000 -0.00004 -0.00004 -1.67161 D15 2.94640 0.00000 0.00000 0.00001 0.00001 2.94641 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -1.16651 0.00000 0.00000 -0.00005 -0.00005 -1.16656 D18 -3.08873 0.00000 0.00000 -0.00006 -0.00006 -3.08880 D19 0.50505 0.00000 0.00000 0.00000 0.00000 0.50505 D20 -0.74768 0.00000 0.00000 -0.00010 -0.00010 -0.74778 D21 -1.53051 0.00000 0.00000 0.00000 0.00000 -1.53051 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.92223 0.00000 0.00000 -0.00001 -0.00001 -1.92224 D24 1.67156 0.00000 0.00000 0.00005 0.00005 1.67161 D25 0.41883 0.00000 0.00000 -0.00005 -0.00005 0.41877 D26 -0.36400 0.00000 0.00000 0.00005 0.00005 -0.36395 D27 1.66521 0.00000 0.00000 -0.00004 -0.00004 1.66516 D28 -0.25701 0.00000 0.00000 -0.00006 -0.00006 -0.25707 D29 -2.94641 0.00000 0.00000 0.00000 0.00000 -2.94641 D30 2.08404 0.00000 0.00000 -0.00010 -0.00010 2.08394 D31 1.30121 0.00000 0.00000 0.00001 0.00001 1.30122 D32 2.23581 0.00000 0.00000 -0.00004 -0.00004 2.23577 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 -2.02369 0.00000 0.00000 -0.00002 -0.00002 -2.02371 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -2.23579 0.00000 0.00000 0.00002 0.00002 -2.23577 D37 2.02370 0.00000 0.00000 0.00001 0.00001 2.02371 D38 -2.02369 0.00000 0.00000 -0.00002 -0.00002 -2.02371 D39 2.02370 0.00000 0.00000 0.00001 0.00001 2.02371 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.16650 0.00000 0.00000 0.00006 0.00006 1.16656 D44 -1.66522 0.00000 0.00000 0.00005 0.00005 -1.66516 D45 0.36399 0.00000 0.00000 -0.00004 -0.00004 0.36395 D46 1.53050 0.00000 0.00000 0.00001 0.00001 1.53051 D47 -1.30122 0.00000 0.00000 0.00001 0.00001 -1.30122 D48 -0.41884 0.00000 0.00000 0.00007 0.00007 -0.41877 D49 0.74767 0.00000 0.00000 0.00012 0.00012 0.74778 D50 -2.08405 0.00000 0.00000 0.00011 0.00011 -2.08394 D51 -1.67157 0.00000 0.00000 -0.00004 -0.00004 -1.67161 D52 -0.50506 0.00000 0.00000 0.00001 0.00001 -0.50505 D53 2.94641 0.00000 0.00000 0.00001 0.00001 2.94641 D54 1.92222 0.00000 0.00000 0.00002 0.00002 1.92224 D55 3.08873 0.00000 0.00000 0.00007 0.00007 3.08880 D56 0.25701 0.00000 0.00000 0.00007 0.00007 0.25707 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -0.36400 0.00000 0.00000 0.00005 0.00005 -0.36395 D59 1.67156 0.00000 0.00000 0.00005 0.00005 1.67161 D60 -1.92223 0.00000 0.00000 -0.00001 -0.00001 -1.92224 D61 0.41883 0.00000 0.00000 -0.00005 -0.00005 0.41877 D62 -1.16651 0.00000 0.00000 -0.00005 -0.00005 -1.16656 D63 -1.53051 0.00000 0.00000 0.00000 0.00000 -1.53051 D64 0.50505 0.00000 0.00000 0.00000 0.00000 0.50505 D65 -3.08874 0.00000 0.00000 -0.00006 -0.00006 -3.08880 D66 -0.74768 0.00000 0.00000 -0.00010 -0.00010 -0.74778 D67 1.66521 0.00000 0.00000 -0.00004 -0.00004 1.66516 D68 1.30121 0.00000 0.00000 0.00001 0.00001 1.30122 D69 -2.94641 0.00000 0.00000 0.00000 0.00000 -2.94641 D70 -0.25702 0.00000 0.00000 -0.00006 -0.00006 -0.25707 D71 2.08404 0.00000 0.00000 -0.00010 -0.00010 2.08394 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.682190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2912 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,10) 2.5181 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7123 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3962 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8726 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2912 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R13 R(3,15) 2.5181 -DE/DX = 0.0 ! ! R14 R(3,16) 2.7123 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3962 -DE/DX = 0.0 ! ! R16 R(4,13) 2.7123 -DE/DX = 0.0 ! ! R17 R(4,14) 2.5181 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R22 R(6,7) 2.7123 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R25 R(6,12) 2.5181 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.0175 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1887 -DE/DX = 0.0 ! ! A3 A(2,1,10) 113.6057 -DE/DX = 0.0 ! ! A4 A(2,1,11) 114.0996 -DE/DX = 0.0 ! ! A5 A(2,1,12) 119.7664 -DE/DX = 0.0 ! ! A6 A(7,1,10) 110.4971 -DE/DX = 0.0 ! ! A7 A(7,1,11) 77.5704 -DE/DX = 0.0 ! ! A8 A(7,1,12) 115.1673 -DE/DX = 0.0 ! ! A9 A(10,1,11) 40.8444 -DE/DX = 0.0 ! ! A10 A(10,1,12) 63.4129 -DE/DX = 0.0 ! ! A11 A(11,1,12) 98.7684 -DE/DX = 0.0 ! ! A12 A(1,2,3) 123.1585 -DE/DX = 0.0 ! ! A13 A(1,2,5) 77.9825 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.2662 -DE/DX = 0.0 ! ! A15 A(3,2,5) 77.9825 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.2662 -DE/DX = 0.0 ! ! A17 A(5,2,8) 100.2155 -DE/DX = 0.0 ! ! A18 A(2,3,4) 102.0175 -DE/DX = 0.0 ! ! A19 A(2,3,13) 120.1889 -DE/DX = 0.0 ! ! A20 A(2,3,14) 119.7663 -DE/DX = 0.0 ! ! A21 A(2,3,15) 113.6062 -DE/DX = 0.0 ! ! A22 A(2,3,16) 114.0991 -DE/DX = 0.0 ! ! A23 A(13,3,14) 115.1673 -DE/DX = 0.0 ! ! A24 A(13,3,15) 110.4963 -DE/DX = 0.0 ! ! A25 A(13,3,16) 77.5703 -DE/DX = 0.0 ! ! A26 A(14,3,15) 63.413 -DE/DX = 0.0 ! ! A27 A(14,3,16) 98.769 -DE/DX = 0.0 ! ! A28 A(15,3,16) 40.8444 -DE/DX = 0.0 ! ! A29 A(3,4,5) 102.0175 -DE/DX = 0.0 ! ! A30 A(5,4,13) 114.0996 -DE/DX = 0.0 ! ! A31 A(5,4,14) 113.6058 -DE/DX = 0.0 ! ! A32 A(5,4,15) 119.7664 -DE/DX = 0.0 ! ! A33 A(5,4,16) 120.1888 -DE/DX = 0.0 ! ! A34 A(13,4,14) 40.8444 -DE/DX = 0.0 ! ! A35 A(13,4,15) 98.7683 -DE/DX = 0.0 ! ! A36 A(13,4,16) 77.5704 -DE/DX = 0.0 ! ! A37 A(14,4,15) 63.4128 -DE/DX = 0.0 ! ! A38 A(14,4,16) 110.497 -DE/DX = 0.0 ! ! A39 A(15,4,16) 115.1673 -DE/DX = 0.0 ! ! A40 A(2,5,4) 77.9825 -DE/DX = 0.0 ! ! A41 A(2,5,6) 77.9825 -DE/DX = 0.0 ! ! A42 A(2,5,9) 100.2155 -DE/DX = 0.0 ! ! A43 A(4,5,6) 123.1585 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.2662 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.2662 -DE/DX = 0.0 ! ! A46 A(1,6,5) 102.0175 -DE/DX = 0.0 ! ! A47 A(5,6,7) 114.0991 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.7662 -DE/DX = 0.0 ! ! A49 A(5,6,11) 120.1889 -DE/DX = 0.0 ! ! A50 A(5,6,12) 113.6063 -DE/DX = 0.0 ! ! A51 A(7,6,10) 98.769 -DE/DX = 0.0 ! ! A52 A(7,6,11) 77.5703 -DE/DX = 0.0 ! ! A53 A(7,6,12) 40.8444 -DE/DX = 0.0 ! ! A54 A(10,6,11) 115.1673 -DE/DX = 0.0 ! ! A55 A(10,6,12) 63.413 -DE/DX = 0.0 ! ! A56 A(11,6,12) 110.4963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.8357 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0003 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -95.4099 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.971 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 110.1351 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 14.7254 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 42.8381 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -23.9978 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.4074 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 87.691 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 20.855 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -74.5546 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -28.9379 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -95.7739 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 168.8165 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0007 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -66.8362 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.9715 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 28.9374 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -42.839 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -87.6918 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -110.1355 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 95.7733 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 23.997 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -20.8558 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 95.4094 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -14.7259 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -168.817 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.4066 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 74.5538 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.1022 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0005 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.9487 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0005 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.1012 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.9496 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.9487 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.9496 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0004 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0006 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0003 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 66.8357 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -95.4099 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 20.8551 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 87.691 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -74.5546 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -23.9978 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 42.8382 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.4074 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -95.7738 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -28.9378 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 168.8166 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 110.1351 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.9711 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 14.7255 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -20.8559 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 95.7733 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -110.1356 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 23.9969 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -66.8362 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -87.6918 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 28.9374 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.9715 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -42.839 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 95.4094 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 74.5538 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -168.817 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -14.7259 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.4066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RB3LYP|6-31+G|C6H10|LKB110|05-Feb-2013|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq||Boat_ts _opt_631G||0,1|C,1.145564851,1.2279103893,-0.180822617|C,1.4362711297, 0.0000092551,0.4167067262|C,1.1455876036,-1.2278877702,-0.1808412258|C ,-1.1455907535,-1.2279121731,-0.1808391416|C,-1.4363016659,-0.00001559 25,0.4166966483|C,-1.1456130314,1.2278849958,-0.1808418845|H,1.3479312 59,2.1544471839,0.3485757409|H,1.6296871956,0.0000032718,1.4900281577| H,-1.6297261057,-0.0000165208,1.4900165421|H,-1.1260936576,1.309441361 2,-1.2641335458|H,-1.348006268,2.1544249899,0.3485404569|H,1.126060225 6,1.3094820306,-1.2641133897|H,1.34797627,-2.1544305121,0.3485379779|H ,1.1260764444,-1.3094386486,-1.2641333985|H,-1.12607621,-1.3094750791, -1.264130304|H,-1.347961287,-2.1544531812,0.348550257||Version=EM64W-G 09RevC.01|State=1-A|HF=-234.5042598|RMSD=6.366e-010|RMSF=8.067e-006|Ze roPoint=0.1409762|Thermal=0.1473686|Dipole=-0.0000002,0.,-0.0048476|Di poleDeriv=0.0151784,-0.0616807,0.0549116,-0.1113864,0.0337771,0.057662 8,-0.0773522,0.0549639,0.078929,-0.4601148,-0.0000026,0.0008582,-0.000 007,-0.0308427,-0.0000008,0.1794224,-0.0000014,0.1333037,0.0151777,0.0 616787,0.0549131,0.1113875,0.0337829,-0.0576614,-0.0773487,-0.054963,0 .0789272,0.0151786,-0.0616807,-0.0549129,-0.1113869,0.033778,-0.057664 ,0.0773509,-0.0549648,0.0789278,-0.4601136,-0.0000021,-0.0008628,-0.00 00052,-0.0308437,-0.0000004,-0.1794269,0.0000002,0.1333026,0.0151789,0 .0616785,-0.0549131,0.1113869,0.0337827,0.0576621,0.077349,0.0549633,0 .0789277,0.0656766,-0.0720332,-0.0238462,-0.0565567,-0.0661765,-0.0437 42,-0.0302929,-0.0689655,0.0246066,0.1482306,0.0000011,-0.0179536,0.00 00019,0.0415474,0.0000011,-0.0961027,0.0000005,-0.1333007,0.1482299,0. 0000009,0.0179558,0.0000012,0.0415475,0.,0.0961049,0.0000006,-0.133299 7,0.0750875,0.0180094,0.0215036,0.006274,0.027044,-0.0237231,-0.017156 9,0.0328237,-0.1035383,0.0656733,0.0720371,0.0238472,0.0565605,-0.0661 746,-0.0437397,0.0302938,-0.068962,0.0246095,0.0750892,-0.0180095,-0.0 215004,-0.0062732,0.0270432,-0.0237215,0.0171583,0.0328252,-0.1035375, 0.0656741,0.0720364,-0.0238464,0.0565603,-0.0661752,0.0437396,-0.03029 32,0.0689621,0.0246096,0.0750879,0.0180097,-0.0215022,0.0062737,0.0270 441,0.0237237,0.0171581,-0.0328228,-0.1035383,0.0750893,-0.0180092,0.0 215021,-0.0062732,0.0270432,0.0237227,-0.0171569,-0.0328242,-0.1035374 ,0.0656765,-0.0720338,0.023846,-0.0565572,-0.0661774,0.043741,0.030292 8,0.0689642,0.0246081|Polar=98.7295756,0.000153,91.5776303,0.0001368,0 .0001053,60.3964594|PG=C01 [X(C6H10)]|NImag=1||0.07836896,0.02879523,0 .69811967,0.06522923,-0.01667392,0.64539915,-0.05585649,0.04738010,-0. 03412280,0.20181891,-0.00422557,-0.29718591,0.09720201,-0.00000543,0.6 9362007,-0.03413026,0.11967884,-0.17012318,0.11974258,0.00000185,0.659 62853,0.03903129,-0.02318477,0.01508651,-0.05585571,0.00423030,-0.0341 2837,0.07837105,0.02318667,-0.06075329,-0.00394168,-0.04737501,-0.2971 8384,-0.11968161,-0.02880907,0.69811917,0.01508648,0.00394103,0.017532 92,-0.03412215,-0.09720556,-0.17012670,0.06523256,0.01667599,0.6453988 1,-0.03632692,0.02665501,-0.01262295,-0.01756568,-0.06295039,-0.000815 40,0.06924393,0.02854728,0.01463902,0.07837009,0.02665490,-0.01674382, 0.00516318,0.00039151,0.02614895,0.00175738,-0.02854538,-0.02604667,-0 .00595112,0.02879546,0.69812010,0.01262283,-0.00516312,0.00483455,-0.0 0061849,0.01247075,-0.00060615,-0.01463873,-0.00595140,-0.01561278,-0. 06523398,0.01667455,0.64539845,-0.01756565,0.00039152,0.00061838,-0.01 759015,0.00000034,0.00471915,-0.01756674,-0.00039231,0.00061814,-0.055 85704,0.04738089,0.03412413,0.20182087,-0.06295028,0.02614904,-0.01247 102,0.00000039,-0.06055819,-0.00000045,0.06294933,0.02615015,0.0124710 1,-0.00422488,-0.29718484,-0.09720326,-0.00000472,0.69361994,0.0008148 8,-0.00175721,-0.00060623,-0.00471930,0.00000002,0.00564132,0.00081474 ,0.00175715,-0.00060627,0.03413127,-0.11967961,-0.17012436,-0.11974637 ,-0.00000120,0.65962719,0.06924401,-0.02854554,0.01463918,-0.01756674, 0.06294952,-0.00081449,-0.03632577,-0.02665523,-0.01262295,0.03903155, -0.02318468,-0.01508651,-0.05585633,0.00422936,0.03412927,0.07837211,0 .02854739,-0.02604680,0.00595155,-0.00039228,0.02615025,-0.00175698,-0 .02665526,-0.01674489,-0.00516341,0.02318673,-0.06075342,0.00394133,-0 .04737619,-0.29718477,0.11968031,-0.02880872,0.69811930,-0.01463823,0. 00595085,-0.01561275,-0.00061826,-0.01247040,-0.00060638,0.01262249,0. 00516308,0.00483450,-0.01508618,-0.00394169,0.01753270,0.03412274,0.09 720473,-0.17012483,-0.06523701,-0.01667559,0.64539724,-0.03833551,-0.0 5454534,-0.03170266,0.00408095,0.01371992,0.00450677,0.00267512,-0.000 69300,-0.00305638,0.00218855,-0.00194739,-0.00028840,-0.00013041,0.003 00311,-0.00069862,-0.00608206,-0.00684667,-0.00237154,0.03863188,-0.04 288397,-0.26248696,-0.11916038,-0.00782628,-0.01876361,-0.01786345,0.0 0183735,-0.00301194,0.00388730,0.00012484,0.00022159,0.00012728,-0.000 10329,-0.00016324,-0.00000430,0.00091846,0.00004541,-0.00002758,0.0475 7003,0.27951040,-0.03070478,-0.12242418,-0.12828184,0.00344609,0.01450 663,0.00859608,-0.00050976,0.00278522,-0.00027163,-0.00115126,0.000763 34,0.00007093,0.00012625,-0.00134472,0.00031568,0.00204185,0.00199453, -0.00048750,0.03239193,0.12892106,0.12854185,0.00289401,0.00107677,-0. 00804871,-0.05071797,0.00000060,-0.04414242,0.00289391,-0.00107677,-0. 00804820,0.00105325,-0.00039848,0.00056735,0.00098241,0.00000008,0.000 48443,0.00105307,0.00039843,0.00056740,-0.00422198,0.00018197,0.001219 21,0.03798590,0.00407018,-0.00033022,0.03216508,0.00000047,-0.05754912 ,0.00000144,-0.00407016,-0.00032980,-0.03216505,-0.00047532,0.00041164 ,0.00025782,0.,-0.00044623,0.00000001,0.00047535,0.00041165,-0.0002577 9,-0.00047212,0.00111568,-0.00028431,-0.00000066,0.06383775,-0.0018210 6,-0.00242275,-0.01295966,-0.05170950,0.00000136,-0.31697183,-0.001821 15,0.00242294,-0.01296011,-0.00003969,-0.00017506,-0.00004319,-0.00001 457,-0.00000002,-0.00043276,-0.00003966,0.00017508,-0.00004321,0.00110 775,0.00024577,0.00107506,0.05789579,-0.00000145,0.33900745,0.00105324 ,-0.00039847,-0.00056735,0.00098241,0.00000008,-0.00048442,0.00105309, 0.00039844,-0.00056738,0.00289391,0.00107670,0.00804884,-0.05071876,0. 00000027,0.04414451,0.00289381,-0.00107677,0.00804829,-0.00014087,0.00 002794,0.00001201,-0.00098189,-0.00000001,0.00000651,0.03798688,-0.000 47532,0.00041164,-0.00025782,0.00000001,-0.00044623,-0.00000001,0.0004 7534,0.00041165,0.00025780,0.00407044,-0.00032999,-0.03216495,0.000000 12,-0.05754917,0.00000024,-0.00407043,-0.00032995,0.03216507,0.0000067 5,-0.00005056,-0.00001460,-0.00000002,0.00010216,0.,-0.00000028,0.0638 3771,0.00003969,0.00017506,-0.00004320,0.00001457,0.00000002,-0.000432 76,0.00003967,-0.00017507,-0.00004322,0.00182121,0.00242286,-0.0129597 7,0.05171161,0.00000030,-0.31697117,0.00182124,-0.00242288,-0.01295983 ,0.00011043,0.00006922,-0.00000825,-0.00000652,0.,0.00035033,-0.057898 16,-0.00000031,0.33900663,-0.01512387,0.00386964,-0.00879251,0.0005991 7,-0.00728133,0.00056637,0.00394236,0.00370483,0.00192211,-0.00804862, 0.00394537,0.00094809,0.00162605,-0.01119686,0.01074458,-0.02205889,0. 00732747,0.00029823,-0.00069657,-0.00009027,0.00000237,0.00022993,-0.0 0026121,-0.00001605,0.00655160,-0.00206331,0.00220963,0.03224212,0.000 86880,-0.00040431,0.00064625,0.00008041,0.00074007,0.00008134,-0.00045 690,-0.00033700,-0.00007625,0.00025492,0.00153272,0.00043739,-0.000924 62,0.00168870,0.03146245,-0.00033035,-0.05917925,0.01577597,0.00001207 ,0.00008268,-0.00014324,-0.00002738,-0.00002769,-0.00003419,-0.0009716 0,-0.00409138,0.00202687,0.00204343,0.05563148,0.00028578,-0.00001187, -0.00204633,0.00016252,-0.00024517,0.00062450,0.00016725,0.00028268,-0 .00014287,-0.00033560,-0.00086277,0.00137081,0.00040613,-0.00325125,-0 .01273776,0.01189122,0.01967743,-0.33863333,-0.00008418,0.00017324,0.0 0020164,-0.00020409,-0.00013817,0.00016788,0.00063774,0.00208469,0.000 79183,-0.01288752,-0.02265910,0.35857898,-0.00608234,0.00684662,0.0023 7131,-0.00013039,-0.00300320,0.00069859,0.00218859,0.00194748,0.000288 41,0.00267500,0.00069314,0.00305640,0.00408111,-0.01371990,-0.00450634 ,-0.03833818,0.05455232,0.03170569,0.00057493,-0.00022109,-0.00045522, -0.00014087,-0.00000675,-0.00011043,-0.00422194,0.00047202,-0.00110779 ,0.00158141,0.00003746,-0.00041891,0.03863472,-0.00091860,0.00004556,- 0.00002758,0.00010328,-0.00016331,-0.00000428,-0.00012478,0.00022164,0 .00012728,-0.00183723,-0.00301188,0.00388739,0.00782692,-0.01876361,-0 .01786310,0.04289078,-0.26248854,-0.11915736,0.00022109,0.00064021,0.0 0009561,-0.00002794,-0.00005056,0.00006922,-0.00018212,0.00111568,0.00 024574,-0.00076248,0.00371818,0.00419022,-0.04757735,0.27951210,-0.002 04200,0.00199462,-0.00048749,-0.00012624,-0.00134479,0.00031566,0.0011 5129,0.00076339,0.00007093,0.00050975,0.00278528,-0.00027162,-0.003446 58,0.01450657,0.00859606,0.03070806,-0.12242088,-0.12827761,0.00045520 ,0.00009561,0.00040640,-0.00001200,-0.00001460,-0.00000825,-0.00121925 ,-0.00028435,0.00107502,0.00623493,-0.02609371,-0.01114660,-0.03239523 ,0.12891779,0.12853729,-0.02205823,-0.00732708,-0.00029363,0.00162589, 0.01119726,-0.01074495,-0.00804862,-0.00394561,-0.00094821,0.00394254, -0.00370484,-0.00192209,0.00059902,0.00728141,-0.00056646,-0.01512400, -0.00387015,0.00879232,0.00158148,0.00076246,-0.00623421,0.00655152,0. 00206352,-0.00220962,0.00022991,0.00026122,0.00001605,-0.00070111,-0.0 0038813,0.00085067,-0.00069650,0.00009027,-0.00000237,0.03224172,0.000 33102,-0.05918002,0.01578011,0.00092414,0.00168868,0.03146228,-0.00025 510,0.00153265,0.00043738,0.00045700,-0.00033708,-0.00007628,-0.000080 40,0.00074021,0.00008130,-0.00086913,-0.00040440,0.00064647,-0.0000371 2,0.00371849,-0.02609364,0.00097178,-0.00409135,0.00202678,0.00002738, -0.00002768,-0.00003419,0.00038803,0.00078331,-0.00003981,-0.00001208, 0.00008268,-0.00014326,-0.00204362,0.05563200,-0.01188683,0.01968115,- 0.33863314,-0.00040586,-0.00325096,-0.01273744,0.00033546,-0.00086282, 0.00137079,-0.00016717,0.00028261,-0.00014289,-0.00016253,-0.00024504, 0.00062450,-0.00028596,-0.00001201,-0.00204619,0.00041901,0.00419044,- 0.01114700,-0.00063766,0.00208464,0.00079184,0.00020410,-0.00013816,0. 00016789,-0.00085072,-0.00003980,0.00201833,0.00008417,0.00017325,0.00 020162,0.01288302,-0.02266314,0.35857882,0.00267504,0.00069319,-0.0030 5637,0.00408105,-0.01371980,0.00450621,-0.03833766,0.05455143,-0.03170 464,-0.00608233,0.00684664,-0.00237132,-0.00013038,-0.00300320,-0.0006 9861,0.00218860,0.00194749,-0.00028838,0.00036581,-0.00026995,-0.00028 350,-0.00422198,0.00047201,0.00110776,-0.00014087,-0.00000675,0.000110 43,-0.00022044,-0.00001698,-0.00003495,-0.00020349,-0.00001110,-0.0000 1288,-0.00006740,0.00028939,-0.00045802,0.03863416,-0.00183720,-0.0030 1183,-0.00388742,0.00782675,-0.01876367,0.01786301,0.04288994,-0.26248 985,0.11915706,-0.00091861,0.00004556,0.00002758,0.00010328,-0.0001633 2,0.00000428,-0.00012477,0.00022165,-0.00012728,0.00026997,-0.00108650 ,0.00068647,-0.00018212,0.00111568,-0.00024574,-0.00002795,-0.00005056 ,-0.00006922,-0.00000918,0.00000581,-0.00003006,-0.00001110,-0.0000046 2,0.00000579,0.00004848,0.00022716,-0.00000803,-0.04757644,0.27951351, -0.00050974,-0.00278529,-0.00027168,0.00344658,-0.01450686,0.00859613, -0.03070709,0.12242069,-0.12827688,0.00204194,-0.00199456,-0.00048750, 0.00012624,0.00134476,0.00031567,-0.00115127,-0.00076338,0.00007092,-0 .00028349,-0.00068650,0.00048720,0.00121922,0.00028435,0.00107504,0.00 001200,0.00001460,-0.00000825,0.00023248,-0.00006572,0.00007483,0.0000 1287,-0.00000579,0.00005991,-0.00014633,-0.00048032,0.00036662,0.03239 423,-0.12891742,0.12853650,-0.00804862,0.00394537,-0.00094813,0.001626 15,-0.01119681,-0.01074453,-0.02205879,0.00732757,-0.00029580,-0.01512 390,0.00386959,0.00879240,0.00059917,-0.00728132,-0.00056642,0.0039423 8,0.00370484,-0.00192206,-0.00006741,-0.00004848,-0.00014632,0.0065516 4,-0.00206328,-0.00220960,0.00022993,-0.00026121,0.00001605,-0.0010853 3,0.00027130,-0.00006789,-0.00022044,-0.00000918,-0.00023249,0.0012295 6,0.00016305,0.00082619,0.00158146,-0.00076242,-0.00623483,0.03224187, 0.00025493,0.00153272,-0.00043736,-0.00092438,0.00168889,-0.03146237,- 0.00033019,-0.05917904,-0.01577459,0.00086881,-0.00040430,-0.00064623, 0.00008041,0.00074006,-0.00008134,-0.00045690,-0.00033700,0.00007624,- 0.00028937,0.00022715,0.00048030,-0.00097158,-0.00409136,-0.00202691,- 0.00002738,-0.00002769,0.00003419,0.00027130,-0.00018987,0.00002498,-0 .00001698,0.00000581,0.00006572,-0.00016307,-0.00018060,0.00081296,0.0 0003726,0.00371807,0.02609379,0.00204320,0.05563118,0.00033553,0.00086 279,0.00137082,-0.00040602,0.00325125,-0.01273798,-0.01188883,-0.01967 594,-0.33863372,-0.00028587,0.00001192,-0.00204627,-0.00016252,0.00024 511,0.00062450,-0.00016722,-0.00028265,-0.00014289,-0.00045802,0.00000 803,0.00036663,-0.00063770,-0.00208473,0.00079179,0.00020409,0.0001381 7,0.00016788,0.00006788,-0.00002498,0.00013804,0.00003495,0.00003006,0 .00007483,0.00082618,-0.00081298,0.00037342,0.00041900,-0.00419015,-0. 01114653,0.01288508,0.02265757,0.35857951,0.00394252,-0.00370485,0.001 92209,0.00059903,0.00728141,0.00056651,-0.01512399,-0.00387006,-0.0087 9245,-0.02205832,-0.00732689,0.00029652,0.00162580,0.01119715,0.010745 14,-0.00804864,-0.00394562,0.00094812,-0.00022045,0.00000918,0.0002324 8,0.00022991,0.00026122,-0.00001604,0.00655151,0.00206352,0.00220968,0 .00122958,-0.00016307,-0.00082618,-0.00006740,0.00004848,0.00014632,-0 .00108532,-0.00027131,0.00006786,-0.00069650,0.00009027,0.00000236,-0. 00070111,-0.00038813,-0.00085070,0.03224196,0.00045700,-0.00033707,0.0 0007628,-0.00008040,0.00074021,-0.00008130,-0.00086914,-0.00040438,-0. 00064646,0.00033110,-0.05917966,-0.01577782,0.00092442,0.00168886,-0.0 3146219,-0.00025510,0.00153265,-0.00043740,0.00001697,0.00000581,0.000 06572,0.00002738,-0.00002768,0.00003419,0.00097179,-0.00409132,-0.0020 2681,0.00016306,-0.00018062,0.00081297,0.00028938,0.00022716,0.0004803 2,-0.00027130,-0.00018986,0.00002498,-0.00001208,0.00008268,0.00014326 ,0.00038804,0.00078331,0.00003980,-0.00204376,0.05563159,0.00016722,-0 .00028265,-0.00014287,0.00016253,0.00024511,0.00062450,0.00028585,0.00 001197,-0.00204627,0.01188972,-0.01967896,-0.33863348,0.00040599,0.003 25117,-0.01273758,-0.00033555,0.00086280,0.00137080,-0.00003495,0.0000 3005,0.00007483,-0.00020410,0.00013816,0.00016788,0.00063772,-0.002084 66,0.00079183,-0.00082619,-0.00081297,0.00037341,0.00045802,0.00000804 ,0.00036663,-0.00006788,-0.00002499,0.00013802,-0.00008418,-0.00017325 ,0.00020162,0.00085070,0.00003980,0.00201834,-0.01288602,0.02266070,0. 35857909,0.00218855,-0.00194738,0.00028841,-0.00013041,0.00300311,0.00 069863,-0.00608206,-0.00684666,0.00237143,-0.03833598,-0.05454654,0.03 170295,0.00408102,0.01372006,-0.00450671,0.00267510,-0.00069299,0.0030 5640,-0.00020346,0.00001109,0.00001287,-0.00014087,0.00000675,-0.00011 043,-0.00422196,-0.00047211,-0.00110779,-0.00006742,-0.00028937,0.0004 5802,0.00036580,0.00026997,0.00028349,-0.00022045,0.00001697,0.0000349 4,0.00057492,0.00022110,-0.00045520,-0.00069656,0.00001207,0.00008417, 0.00158143,-0.00003735,-0.00041889,0.03863236,0.00012483,0.00022160,-0 .00012728,-0.00010329,-0.00016325,0.00000430,0.00091848,0.00004542,0.0 0002759,-0.04288513,-0.26248891,0.11915898,-0.00782639,-0.01876360,0.0 1786319,0.00183738,-0.00301190,-0.00388730,0.00001109,-0.00000462,0.00 000579,0.00002794,-0.00005056,-0.00006922,0.00018199,0.00111568,-0.000 24577,-0.00004848,0.00022716,-0.00000803,-0.00026996,-0.00108650,0.000 68649,0.00000918,0.00000581,-0.00003005,-0.00022109,0.00064021,-0.0000 9561,-0.00009027,0.00008268,-0.00017325,0.00076244,0.00371832,-0.00419 032,0.04757129,0.27951246,0.00115128,-0.00076335,0.00007093,-0.0001262 5,0.00134474,0.00031569,-0.00204189,-0.00199458,-0.00048751,0.03070518 ,0.12242266,-0.12827943,-0.00344619,-0.01450671,0.00859605,0.00050980, -0.00278525,-0.00027165,-0.00001287,-0.00000579,0.00005991,-0.00001201 ,0.00001460,-0.00000825,-0.00121925,0.00028431,0.00107504,0.00014632,- 0.00048031,0.00036664,0.00028350,-0.00068648,0.00048721,-0.00023248,-0 .00006572,0.00007483,0.00045522,-0.00009561,0.00040640,-0.00000237,0.0 0014324,0.00020164,0.00623431,0.02609376,-0.01114676,-0.03239228,-0.12 891951,0.12853927||0.00000473,0.00000392,-0.00000466,-0.00002870,-0.00 000004,-0.00000610,0.00000462,-0.00000403,-0.00000459,-0.00000466,-0.0 0000377,-0.00000466,0.00002865,-0.00000007,-0.00000607,-0.00000470,0.0 0000397,-0.00000457,-0.00000668,-0.00000539,-0.00000420,0.00000299,0.0 0000004,0.00000377,-0.00000297,-0.00000004,0.00000377,0.00000943,0.000 00068,0.00001005,0.00000662,-0.00000531,-0.00000434,-0.00000936,0.0000 0086,0.00001002,-0.00000664,0.00000535,-0.00000433,-0.00000941,-0.0000 0071,0.00001008,0.00000941,-0.00000081,0.00001006,0.00000667,0.0000053 7,-0.00000421|||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 14:50:14 2013.