Entering Link 1 = C:\G09W\l1.exe PID= 3640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 07-Dec-2012 ****************************************** %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\dielsalder\VM1110_DIELS_ALDER_OPT _FREQ_4_3.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2551 -0.69873 -0.28665 H -1.84311 -1.22267 -1.05722 C -1.25508 0.69875 -0.28665 H -1.84308 1.2227 -1.05723 C 1.45602 0.69144 -0.25207 H 1.30075 1.24142 -1.19155 H 2.00082 1.24138 0.52974 C 1.456 -0.69147 -0.25209 H 2.00079 -1.24145 0.52971 H 1.3007 -1.24143 -1.19157 C -0.3837 1.41426 0.51228 H -0.08938 1.04734 1.50748 H -0.27221 2.49821 0.37023 C -0.38374 -1.41425 0.51229 H -0.0894 -1.04732 1.50748 H -0.27227 -2.4982 0.37024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.7113 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.3819 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.7113 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0996 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R12 R(5,12) 2.3687 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.5765 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.4021 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.3908 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.3687 calculate D2E/DX2 analytically ! ! R20 R(8,16) 2.5765 calculate D2E/DX2 analytically ! ! R21 R(9,14) 2.3908 calculate D2E/DX2 analytically ! ! R22 R(10,14) 2.4021 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.393 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.9428 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 119.6452 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 89.8461 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 121.1842 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 118.393 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 89.8462 calculate D2E/DX2 analytically ! ! A8 A(1,3,11) 121.1843 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 122.943 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 119.6451 calculate D2E/DX2 analytically ! ! A11 A(3,5,6) 81.1742 calculate D2E/DX2 analytically ! ! A12 A(3,5,7) 120.1885 calculate D2E/DX2 analytically ! ! A13 A(3,5,8) 90.1536 calculate D2E/DX2 analytically ! ! A14 A(3,5,12) 49.9625 calculate D2E/DX2 analytically ! ! A15 A(3,5,13) 47.9704 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 115.2787 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 120.009 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.8634 calculate D2E/DX2 analytically ! ! A19 A(6,5,13) 76.1673 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 119.991 calculate D2E/DX2 analytically ! ! A21 A(7,5,12) 73.7462 calculate D2E/DX2 analytically ! ! A22 A(7,5,13) 79.0471 calculate D2E/DX2 analytically ! ! A23 A(8,5,11) 109.9416 calculate D2E/DX2 analytically ! ! A24 A(8,5,12) 98.641 calculate D2E/DX2 analytically ! ! A25 A(8,5,13) 134.5263 calculate D2E/DX2 analytically ! ! A26 A(12,5,13) 43.7484 calculate D2E/DX2 analytically ! ! A27 A(1,8,5) 90.1541 calculate D2E/DX2 analytically ! ! A28 A(1,8,9) 120.1884 calculate D2E/DX2 analytically ! ! A29 A(1,8,10) 81.1736 calculate D2E/DX2 analytically ! ! A30 A(1,8,15) 49.9626 calculate D2E/DX2 analytically ! ! A31 A(1,8,16) 47.9704 calculate D2E/DX2 analytically ! ! A32 A(5,8,9) 119.991 calculate D2E/DX2 analytically ! ! A33 A(5,8,10) 120.009 calculate D2E/DX2 analytically ! ! A34 A(5,8,14) 109.9415 calculate D2E/DX2 analytically ! ! A35 A(5,8,15) 98.6402 calculate D2E/DX2 analytically ! ! A36 A(5,8,16) 134.5263 calculate D2E/DX2 analytically ! ! A37 A(9,8,10) 115.2787 calculate D2E/DX2 analytically ! ! A38 A(9,8,15) 73.7466 calculate D2E/DX2 analytically ! ! A39 A(9,8,16) 79.0462 calculate D2E/DX2 analytically ! ! A40 A(10,8,15) 117.8639 calculate D2E/DX2 analytically ! ! A41 A(10,8,16) 76.1682 calculate D2E/DX2 analytically ! ! A42 A(15,8,16) 43.7483 calculate D2E/DX2 analytically ! ! A43 A(3,11,6) 89.7044 calculate D2E/DX2 analytically ! ! A44 A(3,11,7) 126.5622 calculate D2E/DX2 analytically ! ! A45 A(3,11,12) 121.2463 calculate D2E/DX2 analytically ! ! A46 A(3,11,13) 119.9991 calculate D2E/DX2 analytically ! ! A47 A(6,11,7) 45.6213 calculate D2E/DX2 analytically ! ! A48 A(6,11,12) 115.4545 calculate D2E/DX2 analytically ! ! A49 A(6,11,13) 84.729 calculate D2E/DX2 analytically ! ! A50 A(7,11,12) 72.6998 calculate D2E/DX2 analytically ! ! A51 A(7,11,13) 88.3425 calculate D2E/DX2 analytically ! ! A52 A(12,11,13) 114.7432 calculate D2E/DX2 analytically ! ! A53 A(1,14,9) 126.5621 calculate D2E/DX2 analytically ! ! A54 A(1,14,10) 89.7035 calculate D2E/DX2 analytically ! ! A55 A(1,14,15) 121.2464 calculate D2E/DX2 analytically ! ! A56 A(1,14,16) 119.9992 calculate D2E/DX2 analytically ! ! A57 A(9,14,10) 45.6213 calculate D2E/DX2 analytically ! ! A58 A(9,14,15) 72.7003 calculate D2E/DX2 analytically ! ! A59 A(9,14,16) 88.342 calculate D2E/DX2 analytically ! ! A60 A(10,14,15) 115.4545 calculate D2E/DX2 analytically ! ! A61 A(10,14,16) 84.7297 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 114.7432 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -128.0768 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -169.863 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) 128.0764 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) -0.0004 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,11) -41.7866 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) 169.8628 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) 41.7861 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,11) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,5) 124.3948 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,9) -110.1643 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,10) 4.0161 calculate D2E/DX2 analytically ! ! D13 D(2,1,8,15) -134.4212 calculate D2E/DX2 analytically ! ! D14 D(2,1,8,16) -75.279 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,5) 0.0007 calculate D2E/DX2 analytically ! ! D16 D(3,1,8,9) 125.4415 calculate D2E/DX2 analytically ! ! D17 D(3,1,8,10) -120.3781 calculate D2E/DX2 analytically ! ! D18 D(3,1,8,15) 101.1846 calculate D2E/DX2 analytically ! ! D19 D(3,1,8,16) 160.3269 calculate D2E/DX2 analytically ! ! D20 D(2,1,14,9) 113.3848 calculate D2E/DX2 analytically ! ! D21 D(2,1,14,10) 84.3826 calculate D2E/DX2 analytically ! ! D22 D(2,1,14,15) -155.645 calculate D2E/DX2 analytically ! ! D23 D(2,1,14,16) 0.6432 calculate D2E/DX2 analytically ! ! D24 D(3,1,14,9) -56.3531 calculate D2E/DX2 analytically ! ! D25 D(3,1,14,10) -85.3553 calculate D2E/DX2 analytically ! ! D26 D(3,1,14,15) 34.6171 calculate D2E/DX2 analytically ! ! D27 D(3,1,14,16) -169.0947 calculate D2E/DX2 analytically ! ! D28 D(1,3,5,6) 120.3795 calculate D2E/DX2 analytically ! ! D29 D(1,3,5,7) -125.4398 calculate D2E/DX2 analytically ! ! D30 D(1,3,5,8) 0.0007 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,12) -101.1847 calculate D2E/DX2 analytically ! ! D32 D(1,3,5,13) -160.327 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,6) -4.0148 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,7) 110.1658 calculate D2E/DX2 analytically ! ! D35 D(4,3,5,8) -124.3937 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,12) 134.421 calculate D2E/DX2 analytically ! ! D37 D(4,3,5,13) 75.2786 calculate D2E/DX2 analytically ! ! D38 D(1,3,11,6) 85.3556 calculate D2E/DX2 analytically ! ! D39 D(1,3,11,7) 56.3521 calculate D2E/DX2 analytically ! ! D40 D(1,3,11,12) -34.6175 calculate D2E/DX2 analytically ! ! D41 D(1,3,11,13) 169.0946 calculate D2E/DX2 analytically ! ! D42 D(4,3,11,6) -84.3824 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,7) -113.3859 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 155.6446 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -0.6434 calculate D2E/DX2 analytically ! ! D46 D(3,5,8,1) -0.0004 calculate D2E/DX2 analytically ! ! D47 D(3,5,8,9) -125.6014 calculate D2E/DX2 analytically ! ! D48 D(3,5,8,10) 79.8837 calculate D2E/DX2 analytically ! ! D49 D(3,5,8,14) -23.293 calculate D2E/DX2 analytically ! ! D50 D(3,5,8,15) -49.4387 calculate D2E/DX2 analytically ! ! D51 D(3,5,8,16) -20.5348 calculate D2E/DX2 analytically ! ! D52 D(6,5,8,1) -79.8847 calculate D2E/DX2 analytically ! ! D53 D(6,5,8,9) 154.5142 calculate D2E/DX2 analytically ! ! D54 D(6,5,8,10) -0.0007 calculate D2E/DX2 analytically ! ! D55 D(6,5,8,14) -103.1773 calculate D2E/DX2 analytically ! ! D56 D(6,5,8,15) -129.3231 calculate D2E/DX2 analytically ! ! D57 D(6,5,8,16) -100.4192 calculate D2E/DX2 analytically ! ! D58 D(7,5,8,1) 125.6005 calculate D2E/DX2 analytically ! ! D59 D(7,5,8,9) -0.0006 calculate D2E/DX2 analytically ! ! D60 D(7,5,8,10) -154.5155 calculate D2E/DX2 analytically ! ! D61 D(7,5,8,14) 102.3079 calculate D2E/DX2 analytically ! ! D62 D(7,5,8,15) 76.1621 calculate D2E/DX2 analytically ! ! D63 D(7,5,8,16) 105.066 calculate D2E/DX2 analytically ! ! D64 D(11,5,8,1) 23.2916 calculate D2E/DX2 analytically ! ! D65 D(11,5,8,9) -102.3094 calculate D2E/DX2 analytically ! ! D66 D(11,5,8,10) 103.1757 calculate D2E/DX2 analytically ! ! D67 D(11,5,8,14) -0.001 calculate D2E/DX2 analytically ! ! D68 D(11,5,8,15) -26.1467 calculate D2E/DX2 analytically ! ! D69 D(11,5,8,16) 2.7572 calculate D2E/DX2 analytically ! ! D70 D(12,5,8,1) 49.4377 calculate D2E/DX2 analytically ! ! D71 D(12,5,8,9) -76.1633 calculate D2E/DX2 analytically ! ! D72 D(12,5,8,10) 129.3218 calculate D2E/DX2 analytically ! ! D73 D(12,5,8,14) 26.1451 calculate D2E/DX2 analytically ! ! D74 D(12,5,8,15) -0.0006 calculate D2E/DX2 analytically ! ! D75 D(12,5,8,16) 28.9033 calculate D2E/DX2 analytically ! ! D76 D(13,5,8,1) 20.5325 calculate D2E/DX2 analytically ! ! D77 D(13,5,8,9) -105.0686 calculate D2E/DX2 analytically ! ! D78 D(13,5,8,10) 100.4165 calculate D2E/DX2 analytically ! ! D79 D(13,5,8,14) -2.7602 calculate D2E/DX2 analytically ! ! D80 D(13,5,8,15) -28.9059 calculate D2E/DX2 analytically ! ! D81 D(13,5,8,16) -0.002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.255096 -0.698726 -0.286646 2 1 0 -1.843106 -1.222665 -1.057222 3 6 0 -1.255079 0.698752 -0.286650 4 1 0 -1.843075 1.222702 -1.057230 5 6 0 1.456016 0.691440 -0.252073 6 1 0 1.300748 1.241420 -1.191549 7 1 0 2.000816 1.241384 0.529741 8 6 0 1.455995 -0.691474 -0.252086 9 1 0 2.000786 -1.241449 0.529712 10 1 0 1.300699 -1.241431 -1.191570 11 6 0 -0.383703 1.414261 0.512282 12 1 0 -0.089380 1.047335 1.507482 13 1 0 -0.272208 2.498207 0.370225 14 6 0 -0.383736 -1.414250 0.512288 15 1 0 -0.089396 -1.047323 1.507483 16 1 0 -0.272267 -2.498200 0.370240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152070 2.445367 1.101842 0.000000 5 C 3.046947 3.898239 2.711325 3.437225 0.000000 6 H 3.333970 3.996696 2.765065 3.146747 1.099637 7 H 3.877045 4.833811 3.400264 4.158644 1.100218 8 C 2.711321 3.437219 3.046940 3.898229 1.382914 9 H 3.400258 4.158632 3.877046 4.833807 2.154999 10 H 2.765050 3.146730 3.333945 3.996663 2.154708 11 C 2.421224 3.398026 1.381862 2.151704 2.119263 12 H 2.761615 3.847878 2.167781 3.111904 2.368743 13 H 3.408508 4.283715 2.153035 2.476321 2.576513 14 C 1.381860 2.151703 2.421222 3.398025 2.898770 15 H 2.167781 3.111905 2.761613 3.847877 2.916785 16 H 2.153035 2.476322 3.408508 4.283716 3.680766 6 7 8 9 10 6 H 0.000000 7 H 1.858207 0.000000 8 C 2.154709 2.155000 0.000000 9 H 3.101198 2.482833 1.100217 0.000000 10 H 2.482851 3.101201 1.099636 1.858207 0.000000 11 C 2.402143 2.390841 2.898770 3.569158 3.576733 12 H 3.042186 2.315718 2.916800 3.250132 3.802059 13 H 2.548106 2.602247 3.680764 4.379151 4.347198 14 C 3.576749 3.569143 2.119265 2.390839 2.402149 15 H 3.802055 3.250099 2.368743 2.315725 3.042191 16 H 4.347220 4.379136 2.576517 2.602234 2.548125 11 12 13 14 15 11 C 0.000000 12 H 1.100765 0.000000 13 H 1.098886 1.852514 0.000000 14 C 2.828511 2.671415 3.916624 0.000000 15 H 2.671411 2.094658 3.727943 1.100765 0.000000 16 H 3.916624 3.727947 4.996407 1.098886 1.852514 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 -1.255097 -0.698725 -0.286646 2 1 0 -1.843107 -1.222663 -1.057222 3 6 0 -1.255078 0.698753 -0.286650 4 1 0 -1.843074 1.222704 -1.057230 5 6 0 1.456017 0.691439 -0.252073 6 1 0 1.300749 1.241419 -1.191549 7 1 0 2.000817 1.241382 0.529741 8 6 0 1.455994 -0.691475 -0.252086 9 1 0 2.000785 -1.241451 0.529712 10 1 0 1.300698 -1.241432 -1.191570 11 6 0 -0.383702 1.414261 0.512282 12 1 0 -0.089379 1.047335 1.507482 13 1 0 -0.272206 2.498207 0.370225 14 6 0 -0.383737 -1.414250 0.512288 15 1 0 -0.089397 -1.047323 1.507483 16 1 0 -0.272269 -2.498200 0.370240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764122 3.8583176 2.4541270 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994851032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654644899 A.U. after 13 cycles Convg = 0.8127D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 LinEq1: Iter= 5 NonCon= 20 RMS=3.05D-06 Max=2.72D-05 LinEq1: Iter= 6 NonCon= 0 RMS=6.20D-07 Max=5.53D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. 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) Virtual (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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165123 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895379 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895378 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897616 0.000000 0.000000 0.000000 14 C 0.000000 4.169139 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken atomic charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165123 4 H 0.121460 5 C -0.212139 6 H 0.108004 7 H 0.104621 8 C -0.212138 9 H 0.104622 10 H 0.108004 11 C -0.169138 12 H 0.109929 13 H 0.102384 14 C -0.169139 15 H 0.109929 16 H 0.102384 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043661 3 C -0.043663 5 C 0.000487 8 C 0.000488 11 C 0.043175 14 C 0.043175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165123 4 H 0.121460 5 C -0.212139 6 H 0.108004 7 H 0.104621 8 C -0.212138 9 H 0.104622 10 H 0.108004 11 C -0.169138 12 H 0.109929 13 H 0.102384 14 C -0.169139 15 H 0.109929 16 H 0.102384 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043661 2 H 0.000000 3 C -0.043663 4 H 0.000000 5 C 0.000487 6 H 0.000000 7 H 0.000000 8 C 0.000488 9 H 0.000000 10 H 0.000000 11 C 0.043175 12 H 0.000000 13 H 0.000000 14 C 0.043175 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994851032D+02 E-N=-2.403666501350D+02 KE=-2.140087068066D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 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 -0.000000225 0.000000980 -0.000000023 2 1 -0.000000063 -0.000000156 -0.000000072 3 6 0.000000233 0.000000094 0.000000287 4 1 0.000000145 -0.000000128 0.000000150 5 6 -0.000000344 0.000000183 -0.000000564 6 1 0.000000056 -0.000000226 0.000000236 7 1 0.000000129 0.000000081 0.000000124 8 6 -0.000000226 0.000000208 -0.000000120 9 1 0.000000091 -0.000000265 0.000000344 10 1 0.000000127 -0.000000043 -0.000000113 11 6 -0.000000506 -0.000000415 -0.000000883 12 1 0.000000084 0.000000032 0.000000467 13 1 0.000000066 0.000000151 0.000000039 14 6 0.000000523 -0.000000369 -0.000000112 15 1 -0.000000124 -0.000000087 0.000000301 16 1 0.000000032 -0.000000037 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000980 RMS 0.000000296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000463 RMS 0.000000093 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 --- -0.04359 0.00070 0.00514 0.00642 0.00647 Eigenvalues --- 0.00712 0.00932 0.01155 0.01214 0.01284 Eigenvalues --- 0.01381 0.01528 0.01560 0.01948 0.02060 Eigenvalues --- 0.02175 0.02212 0.02519 0.02989 0.03753 Eigenvalues --- 0.04013 0.04582 0.04681 0.05095 0.06793 Eigenvalues --- 0.06951 0.08291 0.09811 0.23991 0.24261 Eigenvalues --- 0.27976 0.28047 0.28146 0.28874 0.29738 Eigenvalues --- 0.30073 0.35053 0.35841 0.36899 0.47949 Eigenvalues --- 0.48025 0.68957 Eigenvectors required to have negative eigenvalues: R11 R18 R13 R20 D40 1 0.33978 0.33977 0.20173 0.20173 0.17510 D26 R15 R21 R22 R14 1 -0.17509 0.16116 0.16116 0.15448 0.15448 RFO step: Lambda0=4.678132881D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000584 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 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 5.12365 0.00000 0.00000 0.00001 0.00001 5.12366 R4 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R7 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R8 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R9 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R10 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R11 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R12 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R13 4.86890 0.00000 0.00000 0.00000 0.00000 4.86891 R14 4.53939 0.00000 0.00000 0.00001 0.00001 4.53940 R15 4.51804 0.00000 0.00000 0.00000 0.00000 4.51803 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R17 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R18 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R19 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R20 4.86891 0.00000 0.00000 0.00000 0.00000 4.86891 R21 4.51803 0.00000 0.00000 0.00000 0.00000 4.51803 R22 4.53940 0.00000 0.00000 0.00000 0.00000 4.53940 R23 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R25 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R26 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A3 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A4 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A5 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A8 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A9 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A10 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A11 1.41676 0.00000 0.00000 0.00000 0.00000 1.41675 A12 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A13 1.57348 0.00000 0.00000 0.00000 0.00000 1.57348 A14 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A15 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A16 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A17 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A18 2.05710 0.00000 0.00000 0.00000 0.00000 2.05711 A19 1.32937 0.00000 0.00000 0.00001 0.00001 1.32938 A20 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A21 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A22 1.37963 0.00000 0.00000 -0.00001 -0.00001 1.37962 A23 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A24 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A25 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A26 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A27 1.57349 0.00000 0.00000 0.00000 0.00000 1.57348 A28 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A29 1.41675 0.00000 0.00000 0.00001 0.00001 1.41675 A30 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A31 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A32 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A33 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A34 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A35 1.72160 0.00000 0.00000 0.00001 0.00001 1.72161 A36 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A37 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A38 1.28712 0.00000 0.00000 -0.00001 -0.00001 1.28711 A39 1.37962 0.00000 0.00000 0.00001 0.00001 1.37962 A40 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A41 1.32939 0.00000 0.00000 -0.00001 -0.00001 1.32938 A42 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A43 1.56564 0.00000 0.00000 -0.00001 -0.00001 1.56563 A44 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A45 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A46 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A47 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A48 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A49 1.47880 0.00000 0.00000 0.00000 0.00000 1.47880 A50 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A51 1.54187 0.00000 0.00000 0.00000 0.00000 1.54186 A52 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A53 2.20892 0.00000 0.00000 0.00000 0.00000 2.20893 A54 1.56562 0.00000 0.00000 0.00001 0.00001 1.56563 A55 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A56 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A57 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A58 1.26886 0.00000 0.00000 0.00000 0.00000 1.26885 A59 1.54186 0.00000 0.00000 0.00000 0.00000 1.54186 A60 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A61 1.47881 0.00000 0.00000 -0.00001 -0.00001 1.47880 A62 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.23536 0.00000 0.00000 0.00000 0.00000 -2.23536 D3 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D4 2.23535 0.00000 0.00000 0.00000 0.00000 2.23536 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -0.72931 0.00000 0.00000 0.00000 0.00000 -0.72931 D7 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D8 0.72930 0.00000 0.00000 0.00000 0.00000 0.72931 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.17110 0.00000 0.00000 -0.00001 -0.00001 2.17109 D11 -1.92273 0.00000 0.00000 -0.00001 -0.00001 -1.92274 D12 0.07009 0.00000 0.00000 -0.00001 -0.00001 0.07008 D13 -2.34609 0.00000 0.00000 0.00000 0.00000 -2.34609 D14 -1.31387 0.00000 0.00000 0.00000 0.00000 -1.31386 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 2.18937 0.00000 0.00000 -0.00002 -0.00002 2.18935 D17 -2.10099 0.00000 0.00000 -0.00001 -0.00001 -2.10101 D18 1.76600 0.00000 0.00000 0.00000 0.00000 1.76601 D19 2.79823 0.00000 0.00000 0.00000 0.00000 2.79824 D20 1.97894 0.00000 0.00000 0.00001 0.00001 1.97895 D21 1.47275 0.00000 0.00000 0.00000 0.00000 1.47275 D22 -2.71652 0.00000 0.00000 0.00001 0.00001 -2.71651 D23 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D24 -0.98355 0.00000 0.00000 0.00001 0.00001 -0.98353 D25 -1.48973 0.00000 0.00000 0.00000 0.00000 -1.48973 D26 0.60418 0.00000 0.00000 0.00001 0.00001 0.60419 D27 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D28 2.10102 0.00000 0.00000 -0.00001 -0.00001 2.10101 D29 -2.18934 0.00000 0.00000 -0.00001 -0.00001 -2.18935 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D32 -2.79823 0.00000 0.00000 0.00000 0.00000 -2.79824 D33 -0.07007 0.00000 0.00000 -0.00001 -0.00001 -0.07008 D34 1.92276 0.00000 0.00000 -0.00001 -0.00001 1.92275 D35 -2.17108 0.00000 0.00000 -0.00001 -0.00001 -2.17109 D36 2.34609 0.00000 0.00000 0.00000 0.00000 2.34609 D37 1.31386 0.00000 0.00000 0.00000 0.00000 1.31386 D38 1.48974 0.00000 0.00000 0.00000 0.00000 1.48973 D39 0.98353 0.00000 0.00000 0.00001 0.00001 0.98353 D40 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D41 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D42 -1.47275 0.00000 0.00000 0.00000 0.00000 -1.47275 D43 -1.97896 0.00000 0.00000 0.00001 0.00001 -1.97895 D44 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D45 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D47 -2.19216 0.00000 0.00000 0.00001 0.00001 -2.19215 D48 1.39423 0.00000 0.00000 0.00001 0.00001 1.39424 D49 -0.40654 0.00000 0.00000 0.00001 0.00001 -0.40653 D50 -0.86287 0.00000 0.00000 0.00001 0.00001 -0.86286 D51 -0.35840 0.00000 0.00000 0.00002 0.00002 -0.35838 D52 -1.39425 0.00000 0.00000 0.00001 0.00001 -1.39424 D53 2.69678 0.00000 0.00000 0.00001 0.00001 2.69679 D54 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D55 -1.80078 0.00000 0.00000 0.00001 0.00001 -1.80077 D56 -2.25711 0.00000 0.00000 0.00001 0.00001 -2.25710 D57 -1.75265 0.00000 0.00000 0.00002 0.00002 -1.75262 D58 2.19214 0.00000 0.00000 0.00000 0.00000 2.19215 D59 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D60 -2.69680 0.00000 0.00000 0.00001 0.00001 -2.69679 D61 1.78561 0.00000 0.00000 0.00001 0.00001 1.78562 D62 1.32928 0.00000 0.00000 0.00001 0.00001 1.32929 D63 1.83375 0.00000 0.00000 0.00002 0.00002 1.83377 D64 0.40652 0.00000 0.00000 0.00001 0.00001 0.40653 D65 -1.78564 0.00000 0.00000 0.00002 0.00002 -1.78562 D66 1.80076 0.00000 0.00000 0.00002 0.00002 1.80077 D67 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D68 -0.45635 0.00000 0.00000 0.00001 0.00001 -0.45633 D69 0.04812 0.00000 0.00000 0.00003 0.00003 0.04815 D70 0.86285 0.00000 0.00000 0.00001 0.00001 0.86286 D71 -1.32930 0.00000 0.00000 0.00001 0.00001 -1.32929 D72 2.25709 0.00000 0.00000 0.00001 0.00001 2.25710 D73 0.45632 0.00000 0.00000 0.00001 0.00001 0.45633 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 0.50446 0.00000 0.00000 0.00002 0.00002 0.50448 D76 0.35836 0.00000 0.00000 0.00002 0.00002 0.35838 D77 -1.83379 0.00000 0.00000 0.00002 0.00002 -1.83377 D78 1.75260 0.00000 0.00000 0.00002 0.00002 1.75262 D79 -0.04817 0.00000 0.00000 0.00002 0.00002 -0.04815 D80 -0.50450 0.00000 0.00000 0.00002 0.00002 -0.50448 D81 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-9.870468D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,8) 2.7113 -DE/DX = 0.0 ! ! R4 R(1,14) 1.3819 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,5) 2.7113 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3819 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0996 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1002 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R11 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R12 R(5,12) 2.3687 -DE/DX = 0.0 ! ! R13 R(5,13) 2.5765 -DE/DX = 0.0 ! ! R14 R(6,11) 2.4021 -DE/DX = 0.0 ! ! R15 R(7,11) 2.3908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R18 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R19 R(8,15) 2.3687 -DE/DX = 0.0 ! ! R20 R(8,16) 2.5765 -DE/DX = 0.0 ! ! R21 R(9,14) 2.3908 -DE/DX = 0.0 ! ! R22 R(10,14) 2.4021 -DE/DX = 0.0 ! ! R23 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R25 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.9428 -DE/DX = 0.0 ! ! A3 A(2,1,14) 119.6452 -DE/DX = 0.0 ! ! A4 A(3,1,8) 89.8461 -DE/DX = 0.0 ! ! A5 A(3,1,14) 121.1842 -DE/DX = 0.0 ! ! A6 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A7 A(1,3,5) 89.8462 -DE/DX = 0.0 ! ! A8 A(1,3,11) 121.1843 -DE/DX = 0.0 ! ! A9 A(4,3,5) 122.943 -DE/DX = 0.0 ! ! A10 A(4,3,11) 119.6451 -DE/DX = 0.0 ! ! A11 A(3,5,6) 81.1742 -DE/DX = 0.0 ! ! A12 A(3,5,7) 120.1885 -DE/DX = 0.0 ! ! A13 A(3,5,8) 90.1536 -DE/DX = 0.0 ! ! A14 A(3,5,12) 49.9625 -DE/DX = 0.0 ! ! A15 A(3,5,13) 47.9704 -DE/DX = 0.0 ! ! A16 A(6,5,7) 115.2787 -DE/DX = 0.0 ! ! A17 A(6,5,8) 120.009 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.8634 -DE/DX = 0.0 ! ! A19 A(6,5,13) 76.1673 -DE/DX = 0.0 ! ! A20 A(7,5,8) 119.991 -DE/DX = 0.0 ! ! A21 A(7,5,12) 73.7462 -DE/DX = 0.0 ! ! A22 A(7,5,13) 79.0471 -DE/DX = 0.0 ! ! A23 A(8,5,11) 109.9416 -DE/DX = 0.0 ! ! A24 A(8,5,12) 98.641 -DE/DX = 0.0 ! ! A25 A(8,5,13) 134.5263 -DE/DX = 0.0 ! ! A26 A(12,5,13) 43.7484 -DE/DX = 0.0 ! ! A27 A(1,8,5) 90.1541 -DE/DX = 0.0 ! ! A28 A(1,8,9) 120.1884 -DE/DX = 0.0 ! ! A29 A(1,8,10) 81.1736 -DE/DX = 0.0 ! ! A30 A(1,8,15) 49.9626 -DE/DX = 0.0 ! ! A31 A(1,8,16) 47.9704 -DE/DX = 0.0 ! ! A32 A(5,8,9) 119.991 -DE/DX = 0.0 ! ! A33 A(5,8,10) 120.009 -DE/DX = 0.0 ! ! A34 A(5,8,14) 109.9415 -DE/DX = 0.0 ! ! A35 A(5,8,15) 98.6402 -DE/DX = 0.0 ! ! A36 A(5,8,16) 134.5263 -DE/DX = 0.0 ! ! A37 A(9,8,10) 115.2787 -DE/DX = 0.0 ! ! A38 A(9,8,15) 73.7466 -DE/DX = 0.0 ! ! A39 A(9,8,16) 79.0462 -DE/DX = 0.0 ! ! A40 A(10,8,15) 117.8639 -DE/DX = 0.0 ! ! A41 A(10,8,16) 76.1682 -DE/DX = 0.0 ! ! A42 A(15,8,16) 43.7483 -DE/DX = 0.0 ! ! A43 A(3,11,6) 89.7044 -DE/DX = 0.0 ! ! A44 A(3,11,7) 126.5622 -DE/DX = 0.0 ! ! A45 A(3,11,12) 121.2463 -DE/DX = 0.0 ! ! A46 A(3,11,13) 119.9991 -DE/DX = 0.0 ! ! A47 A(6,11,7) 45.6213 -DE/DX = 0.0 ! ! A48 A(6,11,12) 115.4545 -DE/DX = 0.0 ! ! A49 A(6,11,13) 84.729 -DE/DX = 0.0 ! ! A50 A(7,11,12) 72.6998 -DE/DX = 0.0 ! ! A51 A(7,11,13) 88.3425 -DE/DX = 0.0 ! ! A52 A(12,11,13) 114.7432 -DE/DX = 0.0 ! ! A53 A(1,14,9) 126.5621 -DE/DX = 0.0 ! ! A54 A(1,14,10) 89.7035 -DE/DX = 0.0 ! ! A55 A(1,14,15) 121.2464 -DE/DX = 0.0 ! ! A56 A(1,14,16) 119.9992 -DE/DX = 0.0 ! ! A57 A(9,14,10) 45.6213 -DE/DX = 0.0 ! ! A58 A(9,14,15) 72.7003 -DE/DX = 0.0 ! ! A59 A(9,14,16) 88.342 -DE/DX = 0.0 ! ! A60 A(10,14,15) 115.4545 -DE/DX = 0.0 ! ! A61 A(10,14,16) 84.7297 -DE/DX = 0.0 ! ! A62 A(15,14,16) 114.7432 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -128.0768 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -169.863 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) 128.0764 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) -0.0004 -DE/DX = 0.0 ! ! D6 D(8,1,3,11) -41.7866 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) 169.8628 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) 41.7861 -DE/DX = 0.0 ! ! D9 D(14,1,3,11) -0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,8,5) 124.3948 -DE/DX = 0.0 ! ! D11 D(2,1,8,9) -110.1643 -DE/DX = 0.0 ! ! D12 D(2,1,8,10) 4.0161 -DE/DX = 0.0 ! ! D13 D(2,1,8,15) -134.4212 -DE/DX = 0.0 ! ! D14 D(2,1,8,16) -75.279 -DE/DX = 0.0 ! ! D15 D(3,1,8,5) 0.0007 -DE/DX = 0.0 ! ! D16 D(3,1,8,9) 125.4415 -DE/DX = 0.0 ! ! D17 D(3,1,8,10) -120.3781 -DE/DX = 0.0 ! ! D18 D(3,1,8,15) 101.1846 -DE/DX = 0.0 ! ! D19 D(3,1,8,16) 160.3269 -DE/DX = 0.0 ! ! D20 D(2,1,14,9) 113.3848 -DE/DX = 0.0 ! ! D21 D(2,1,14,10) 84.3826 -DE/DX = 0.0 ! ! D22 D(2,1,14,15) -155.645 -DE/DX = 0.0 ! ! D23 D(2,1,14,16) 0.6432 -DE/DX = 0.0 ! ! D24 D(3,1,14,9) -56.3531 -DE/DX = 0.0 ! ! D25 D(3,1,14,10) -85.3553 -DE/DX = 0.0 ! ! D26 D(3,1,14,15) 34.6171 -DE/DX = 0.0 ! ! D27 D(3,1,14,16) -169.0947 -DE/DX = 0.0 ! ! D28 D(1,3,5,6) 120.3795 -DE/DX = 0.0 ! ! D29 D(1,3,5,7) -125.4398 -DE/DX = 0.0 ! ! D30 D(1,3,5,8) 0.0007 -DE/DX = 0.0 ! ! D31 D(1,3,5,12) -101.1847 -DE/DX = 0.0 ! ! D32 D(1,3,5,13) -160.327 -DE/DX = 0.0 ! ! D33 D(4,3,5,6) -4.0148 -DE/DX = 0.0 ! ! D34 D(4,3,5,7) 110.1658 -DE/DX = 0.0 ! ! D35 D(4,3,5,8) -124.3937 -DE/DX = 0.0 ! ! D36 D(4,3,5,12) 134.421 -DE/DX = 0.0 ! ! D37 D(4,3,5,13) 75.2786 -DE/DX = 0.0 ! ! D38 D(1,3,11,6) 85.3556 -DE/DX = 0.0 ! ! D39 D(1,3,11,7) 56.3521 -DE/DX = 0.0 ! ! D40 D(1,3,11,12) -34.6175 -DE/DX = 0.0 ! ! D41 D(1,3,11,13) 169.0946 -DE/DX = 0.0 ! ! D42 D(4,3,11,6) -84.3824 -DE/DX = 0.0 ! ! D43 D(4,3,11,7) -113.3859 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 155.6446 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -0.6434 -DE/DX = 0.0 ! ! D46 D(3,5,8,1) -0.0004 -DE/DX = 0.0 ! ! D47 D(3,5,8,9) -125.6014 -DE/DX = 0.0 ! ! D48 D(3,5,8,10) 79.8837 -DE/DX = 0.0 ! ! D49 D(3,5,8,14) -23.293 -DE/DX = 0.0 ! ! D50 D(3,5,8,15) -49.4387 -DE/DX = 0.0 ! ! D51 D(3,5,8,16) -20.5348 -DE/DX = 0.0 ! ! D52 D(6,5,8,1) -79.8847 -DE/DX = 0.0 ! ! D53 D(6,5,8,9) 154.5142 -DE/DX = 0.0 ! ! D54 D(6,5,8,10) -0.0007 -DE/DX = 0.0 ! ! D55 D(6,5,8,14) -103.1773 -DE/DX = 0.0 ! ! D56 D(6,5,8,15) -129.3231 -DE/DX = 0.0 ! ! D57 D(6,5,8,16) -100.4192 -DE/DX = 0.0 ! ! D58 D(7,5,8,1) 125.6005 -DE/DX = 0.0 ! ! D59 D(7,5,8,9) -0.0006 -DE/DX = 0.0 ! ! D60 D(7,5,8,10) -154.5155 -DE/DX = 0.0 ! ! D61 D(7,5,8,14) 102.3079 -DE/DX = 0.0 ! ! D62 D(7,5,8,15) 76.1621 -DE/DX = 0.0 ! ! D63 D(7,5,8,16) 105.066 -DE/DX = 0.0 ! ! D64 D(11,5,8,1) 23.2916 -DE/DX = 0.0 ! ! D65 D(11,5,8,9) -102.3094 -DE/DX = 0.0 ! ! D66 D(11,5,8,10) 103.1757 -DE/DX = 0.0 ! ! D67 D(11,5,8,14) -0.001 -DE/DX = 0.0 ! ! D68 D(11,5,8,15) -26.1467 -DE/DX = 0.0 ! ! D69 D(11,5,8,16) 2.7572 -DE/DX = 0.0 ! ! D70 D(12,5,8,1) 49.4377 -DE/DX = 0.0 ! ! D71 D(12,5,8,9) -76.1633 -DE/DX = 0.0 ! ! D72 D(12,5,8,10) 129.3218 -DE/DX = 0.0 ! ! D73 D(12,5,8,14) 26.1451 -DE/DX = 0.0 ! ! D74 D(12,5,8,15) -0.0006 -DE/DX = 0.0 ! ! D75 D(12,5,8,16) 28.9033 -DE/DX = 0.0 ! ! D76 D(13,5,8,1) 20.5325 -DE/DX = 0.0 ! ! D77 D(13,5,8,9) -105.0686 -DE/DX = 0.0 ! ! D78 D(13,5,8,10) 100.4165 -DE/DX = 0.0 ! ! D79 D(13,5,8,14) -2.7602 -DE/DX = 0.0 ! ! D80 D(13,5,8,15) -28.9059 -DE/DX = 0.0 ! ! D81 D(13,5,8,16) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255096 -0.698726 -0.286646 2 1 0 -1.843106 -1.222665 -1.057222 3 6 0 -1.255079 0.698752 -0.286650 4 1 0 -1.843075 1.222702 -1.057230 5 6 0 1.456016 0.691440 -0.252073 6 1 0 1.300748 1.241420 -1.191549 7 1 0 2.000816 1.241384 0.529741 8 6 0 1.455995 -0.691474 -0.252086 9 1 0 2.000786 -1.241449 0.529712 10 1 0 1.300699 -1.241431 -1.191570 11 6 0 -0.383703 1.414261 0.512282 12 1 0 -0.089380 1.047335 1.507482 13 1 0 -0.272208 2.498207 0.370225 14 6 0 -0.383736 -1.414250 0.512288 15 1 0 -0.089396 -1.047323 1.507483 16 1 0 -0.272267 -2.498200 0.370240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152070 2.445367 1.101842 0.000000 5 C 3.046947 3.898239 2.711325 3.437225 0.000000 6 H 3.333970 3.996696 2.765065 3.146747 1.099637 7 H 3.877045 4.833811 3.400264 4.158644 1.100218 8 C 2.711321 3.437219 3.046940 3.898229 1.382914 9 H 3.400258 4.158632 3.877046 4.833807 2.154999 10 H 2.765050 3.146730 3.333945 3.996663 2.154708 11 C 2.421224 3.398026 1.381862 2.151704 2.119263 12 H 2.761615 3.847878 2.167781 3.111904 2.368743 13 H 3.408508 4.283715 2.153035 2.476321 2.576513 14 C 1.381860 2.151703 2.421222 3.398025 2.898770 15 H 2.167781 3.111905 2.761613 3.847877 2.916785 16 H 2.153035 2.476322 3.408508 4.283716 3.680766 6 7 8 9 10 6 H 0.000000 7 H 1.858207 0.000000 8 C 2.154709 2.155000 0.000000 9 H 3.101198 2.482833 1.100217 0.000000 10 H 2.482851 3.101201 1.099636 1.858207 0.000000 11 C 2.402143 2.390841 2.898770 3.569158 3.576733 12 H 3.042186 2.315718 2.916800 3.250132 3.802059 13 H 2.548106 2.602247 3.680764 4.379151 4.347198 14 C 3.576749 3.569143 2.119265 2.390839 2.402149 15 H 3.802055 3.250099 2.368743 2.315725 3.042191 16 H 4.347220 4.379136 2.576517 2.602234 2.548125 11 12 13 14 15 11 C 0.000000 12 H 1.100765 0.000000 13 H 1.098886 1.852514 0.000000 14 C 2.828511 2.671415 3.916624 0.000000 15 H 2.671411 2.094658 3.727943 1.100765 0.000000 16 H 3.916624 3.727947 4.996407 1.098886 1.852514 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 -1.255097 -0.698725 -0.286646 2 1 0 -1.843107 -1.222663 -1.057222 3 6 0 -1.255078 0.698753 -0.286650 4 1 0 -1.843074 1.222704 -1.057230 5 6 0 1.456017 0.691439 -0.252073 6 1 0 1.300749 1.241419 -1.191549 7 1 0 2.000817 1.241382 0.529741 8 6 0 1.455994 -0.691475 -0.252086 9 1 0 2.000785 -1.241451 0.529712 10 1 0 1.300698 -1.241432 -1.191570 11 6 0 -0.383702 1.414261 0.512282 12 1 0 -0.089379 1.047335 1.507482 13 1 0 -0.272206 2.498207 0.370225 14 6 0 -0.383737 -1.414250 0.512288 15 1 0 -0.089397 -1.047323 1.507483 16 1 0 -0.272269 -2.498200 0.370240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764122 3.8583176 2.4541270 1|1|UNPC-TARDIS|FTS|RAM1|ZDO|C6H10|DOCTOR|07-Dec-2012|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-1 .255096,-0.698726,-0.286646|H,-1.843106,-1.222665,-1.057222|C,-1.25507 9,0.698752,-0.28665|H,-1.843075,1.222702,-1.05723|C,1.456016,0.69144,- 0.252073|H,1.300748,1.24142,-1.191549|H,2.000816,1.241384,0.529741|C,1 .455995,-0.691474,-0.252086|H,2.000786,-1.241449,0.529712|H,1.300699,- 1.241431,-1.19157|C,-0.383703,1.414261,0.512282|H,-0.08938,1.047335,1. 507482|H,-0.272208,2.498207,0.370225|C,-0.383736,-1.41425,0.512288|H,- 0.089396,-1.047323,1.507483|H,-0.272267,-2.4982,0.37024||Version=IA32W -G09RevB.01|State=1-A|HF=0.1116546|RMSD=8.127e-009|RMSF=2.961e-007|Dip ole=0.2148148,-0.0000032,0.0498029|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C 6H10)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 17:46:24 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\Doctor\Documents\3rdyearlab\mod3\dielsalder\VM1110_DIELS_ALDER_OPT_FREQ_4_3.chk Charge = 0 Multiplicity = 1 C,0,-1.255096,-0.698726,-0.286646 H,0,-1.843106,-1.222665,-1.057222 C,0,-1.255079,0.698752,-0.28665 H,0,-1.843075,1.222702,-1.05723 C,0,1.456016,0.69144,-0.252073 H,0,1.300748,1.24142,-1.191549 H,0,2.000816,1.241384,0.529741 C,0,1.455995,-0.691474,-0.252086 H,0,2.000786,-1.241449,0.529712 H,0,1.300699,-1.241431,-1.19157 C,0,-0.383703,1.414261,0.512282 H,0,-0.08938,1.047335,1.507482 H,0,-0.272208,2.498207,0.370225 C,0,-0.383736,-1.41425,0.512288 H,0,-0.089396,-1.047323,1.507483 H,0,-0.272267,-2.4982,0.37024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.7113 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.3819 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.7113 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0996 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R12 R(5,12) 2.3687 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.5765 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.4021 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.3908 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.3687 calculate D2E/DX2 analytically ! ! R20 R(8,16) 2.5765 calculate D2E/DX2 analytically ! ! R21 R(9,14) 2.3908 calculate D2E/DX2 analytically ! ! R22 R(10,14) 2.4021 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.393 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.9428 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 119.6452 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 89.8461 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 121.1842 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 118.393 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 89.8462 calculate D2E/DX2 analytically ! ! A8 A(1,3,11) 121.1843 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 122.943 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 119.6451 calculate D2E/DX2 analytically ! ! A11 A(3,5,6) 81.1742 calculate D2E/DX2 analytically ! ! A12 A(3,5,7) 120.1885 calculate D2E/DX2 analytically ! ! A13 A(3,5,8) 90.1536 calculate D2E/DX2 analytically ! ! A14 A(3,5,12) 49.9625 calculate D2E/DX2 analytically ! ! A15 A(3,5,13) 47.9704 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 115.2787 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 120.009 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.8634 calculate D2E/DX2 analytically ! ! A19 A(6,5,13) 76.1673 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 119.991 calculate D2E/DX2 analytically ! ! A21 A(7,5,12) 73.7462 calculate D2E/DX2 analytically ! ! A22 A(7,5,13) 79.0471 calculate D2E/DX2 analytically ! ! A23 A(8,5,11) 109.9416 calculate D2E/DX2 analytically ! ! A24 A(8,5,12) 98.641 calculate D2E/DX2 analytically ! ! A25 A(8,5,13) 134.5263 calculate D2E/DX2 analytically ! ! A26 A(12,5,13) 43.7484 calculate D2E/DX2 analytically ! ! A27 A(1,8,5) 90.1541 calculate D2E/DX2 analytically ! ! A28 A(1,8,9) 120.1884 calculate D2E/DX2 analytically ! ! A29 A(1,8,10) 81.1736 calculate D2E/DX2 analytically ! ! A30 A(1,8,15) 49.9626 calculate D2E/DX2 analytically ! ! A31 A(1,8,16) 47.9704 calculate D2E/DX2 analytically ! ! A32 A(5,8,9) 119.991 calculate D2E/DX2 analytically ! ! A33 A(5,8,10) 120.009 calculate D2E/DX2 analytically ! ! A34 A(5,8,14) 109.9415 calculate D2E/DX2 analytically ! ! A35 A(5,8,15) 98.6402 calculate D2E/DX2 analytically ! ! A36 A(5,8,16) 134.5263 calculate D2E/DX2 analytically ! ! A37 A(9,8,10) 115.2787 calculate D2E/DX2 analytically ! ! A38 A(9,8,15) 73.7466 calculate D2E/DX2 analytically ! ! A39 A(9,8,16) 79.0462 calculate D2E/DX2 analytically ! ! A40 A(10,8,15) 117.8639 calculate D2E/DX2 analytically ! ! A41 A(10,8,16) 76.1682 calculate D2E/DX2 analytically ! ! A42 A(15,8,16) 43.7483 calculate D2E/DX2 analytically ! ! A43 A(3,11,6) 89.7044 calculate D2E/DX2 analytically ! ! A44 A(3,11,7) 126.5622 calculate D2E/DX2 analytically ! ! A45 A(3,11,12) 121.2463 calculate D2E/DX2 analytically ! ! A46 A(3,11,13) 119.9991 calculate D2E/DX2 analytically ! ! A47 A(6,11,7) 45.6213 calculate D2E/DX2 analytically ! ! A48 A(6,11,12) 115.4545 calculate D2E/DX2 analytically ! ! A49 A(6,11,13) 84.729 calculate D2E/DX2 analytically ! ! A50 A(7,11,12) 72.6998 calculate D2E/DX2 analytically ! ! A51 A(7,11,13) 88.3425 calculate D2E/DX2 analytically ! ! A52 A(12,11,13) 114.7432 calculate D2E/DX2 analytically ! ! A53 A(1,14,9) 126.5621 calculate D2E/DX2 analytically ! ! A54 A(1,14,10) 89.7035 calculate D2E/DX2 analytically ! ! A55 A(1,14,15) 121.2464 calculate D2E/DX2 analytically ! ! A56 A(1,14,16) 119.9992 calculate D2E/DX2 analytically ! ! A57 A(9,14,10) 45.6213 calculate D2E/DX2 analytically ! ! A58 A(9,14,15) 72.7003 calculate D2E/DX2 analytically ! ! A59 A(9,14,16) 88.342 calculate D2E/DX2 analytically ! ! A60 A(10,14,15) 115.4545 calculate D2E/DX2 analytically ! ! A61 A(10,14,16) 84.7297 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 114.7432 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -128.0768 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -169.863 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) 128.0764 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) -0.0004 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,11) -41.7866 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) 169.8628 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) 41.7861 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,11) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,5) 124.3948 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,9) -110.1643 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,10) 4.0161 calculate D2E/DX2 analytically ! ! D13 D(2,1,8,15) -134.4212 calculate D2E/DX2 analytically ! ! D14 D(2,1,8,16) -75.279 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,5) 0.0007 calculate D2E/DX2 analytically ! ! D16 D(3,1,8,9) 125.4415 calculate D2E/DX2 analytically ! ! D17 D(3,1,8,10) -120.3781 calculate D2E/DX2 analytically ! ! D18 D(3,1,8,15) 101.1846 calculate D2E/DX2 analytically ! ! D19 D(3,1,8,16) 160.3269 calculate D2E/DX2 analytically ! ! D20 D(2,1,14,9) 113.3848 calculate D2E/DX2 analytically ! ! D21 D(2,1,14,10) 84.3826 calculate D2E/DX2 analytically ! ! D22 D(2,1,14,15) -155.645 calculate D2E/DX2 analytically ! ! D23 D(2,1,14,16) 0.6432 calculate D2E/DX2 analytically ! ! D24 D(3,1,14,9) -56.3531 calculate D2E/DX2 analytically ! ! D25 D(3,1,14,10) -85.3553 calculate D2E/DX2 analytically ! ! D26 D(3,1,14,15) 34.6171 calculate D2E/DX2 analytically ! ! D27 D(3,1,14,16) -169.0947 calculate D2E/DX2 analytically ! ! D28 D(1,3,5,6) 120.3795 calculate D2E/DX2 analytically ! ! D29 D(1,3,5,7) -125.4398 calculate D2E/DX2 analytically ! ! D30 D(1,3,5,8) 0.0007 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,12) -101.1847 calculate D2E/DX2 analytically ! ! D32 D(1,3,5,13) -160.327 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,6) -4.0148 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,7) 110.1658 calculate D2E/DX2 analytically ! ! D35 D(4,3,5,8) -124.3937 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,12) 134.421 calculate D2E/DX2 analytically ! ! D37 D(4,3,5,13) 75.2786 calculate D2E/DX2 analytically ! ! D38 D(1,3,11,6) 85.3556 calculate D2E/DX2 analytically ! ! D39 D(1,3,11,7) 56.3521 calculate D2E/DX2 analytically ! ! D40 D(1,3,11,12) -34.6175 calculate D2E/DX2 analytically ! ! D41 D(1,3,11,13) 169.0946 calculate D2E/DX2 analytically ! ! D42 D(4,3,11,6) -84.3824 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,7) -113.3859 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 155.6446 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -0.6434 calculate D2E/DX2 analytically ! ! D46 D(3,5,8,1) -0.0004 calculate D2E/DX2 analytically ! ! D47 D(3,5,8,9) -125.6014 calculate D2E/DX2 analytically ! ! D48 D(3,5,8,10) 79.8837 calculate D2E/DX2 analytically ! ! D49 D(3,5,8,14) -23.293 calculate D2E/DX2 analytically ! ! D50 D(3,5,8,15) -49.4387 calculate D2E/DX2 analytically ! ! D51 D(3,5,8,16) -20.5348 calculate D2E/DX2 analytically ! ! D52 D(6,5,8,1) -79.8847 calculate D2E/DX2 analytically ! ! D53 D(6,5,8,9) 154.5142 calculate D2E/DX2 analytically ! ! D54 D(6,5,8,10) -0.0007 calculate D2E/DX2 analytically ! ! D55 D(6,5,8,14) -103.1773 calculate D2E/DX2 analytically ! ! D56 D(6,5,8,15) -129.3231 calculate D2E/DX2 analytically ! ! D57 D(6,5,8,16) -100.4192 calculate D2E/DX2 analytically ! ! D58 D(7,5,8,1) 125.6005 calculate D2E/DX2 analytically ! ! D59 D(7,5,8,9) -0.0006 calculate D2E/DX2 analytically ! ! D60 D(7,5,8,10) -154.5155 calculate D2E/DX2 analytically ! ! D61 D(7,5,8,14) 102.3079 calculate D2E/DX2 analytically ! ! D62 D(7,5,8,15) 76.1621 calculate D2E/DX2 analytically ! ! D63 D(7,5,8,16) 105.066 calculate D2E/DX2 analytically ! ! D64 D(11,5,8,1) 23.2916 calculate D2E/DX2 analytically ! ! D65 D(11,5,8,9) -102.3094 calculate D2E/DX2 analytically ! ! D66 D(11,5,8,10) 103.1757 calculate D2E/DX2 analytically ! ! D67 D(11,5,8,14) -0.001 calculate D2E/DX2 analytically ! ! D68 D(11,5,8,15) -26.1467 calculate D2E/DX2 analytically ! ! D69 D(11,5,8,16) 2.7572 calculate D2E/DX2 analytically ! ! D70 D(12,5,8,1) 49.4377 calculate D2E/DX2 analytically ! ! D71 D(12,5,8,9) -76.1633 calculate D2E/DX2 analytically ! ! D72 D(12,5,8,10) 129.3218 calculate D2E/DX2 analytically ! ! D73 D(12,5,8,14) 26.1451 calculate D2E/DX2 analytically ! ! D74 D(12,5,8,15) -0.0006 calculate D2E/DX2 analytically ! ! D75 D(12,5,8,16) 28.9033 calculate D2E/DX2 analytically ! ! D76 D(13,5,8,1) 20.5325 calculate D2E/DX2 analytically ! ! D77 D(13,5,8,9) -105.0686 calculate D2E/DX2 analytically ! ! D78 D(13,5,8,10) 100.4165 calculate D2E/DX2 analytically ! ! D79 D(13,5,8,14) -2.7602 calculate D2E/DX2 analytically ! ! D80 D(13,5,8,15) -28.9059 calculate D2E/DX2 analytically ! ! D81 D(13,5,8,16) -0.002 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 -1.255096 -0.698726 -0.286646 2 1 0 -1.843106 -1.222665 -1.057222 3 6 0 -1.255079 0.698752 -0.286650 4 1 0 -1.843075 1.222702 -1.057230 5 6 0 1.456016 0.691440 -0.252073 6 1 0 1.300748 1.241420 -1.191549 7 1 0 2.000816 1.241384 0.529741 8 6 0 1.455995 -0.691474 -0.252086 9 1 0 2.000786 -1.241449 0.529712 10 1 0 1.300699 -1.241431 -1.191570 11 6 0 -0.383703 1.414261 0.512282 12 1 0 -0.089380 1.047335 1.507482 13 1 0 -0.272208 2.498207 0.370225 14 6 0 -0.383736 -1.414250 0.512288 15 1 0 -0.089396 -1.047323 1.507483 16 1 0 -0.272267 -2.498200 0.370240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152070 2.445367 1.101842 0.000000 5 C 3.046947 3.898239 2.711325 3.437225 0.000000 6 H 3.333970 3.996696 2.765065 3.146747 1.099637 7 H 3.877045 4.833811 3.400264 4.158644 1.100218 8 C 2.711321 3.437219 3.046940 3.898229 1.382914 9 H 3.400258 4.158632 3.877046 4.833807 2.154999 10 H 2.765050 3.146730 3.333945 3.996663 2.154708 11 C 2.421224 3.398026 1.381862 2.151704 2.119263 12 H 2.761615 3.847878 2.167781 3.111904 2.368743 13 H 3.408508 4.283715 2.153035 2.476321 2.576513 14 C 1.381860 2.151703 2.421222 3.398025 2.898770 15 H 2.167781 3.111905 2.761613 3.847877 2.916785 16 H 2.153035 2.476322 3.408508 4.283716 3.680766 6 7 8 9 10 6 H 0.000000 7 H 1.858207 0.000000 8 C 2.154709 2.155000 0.000000 9 H 3.101198 2.482833 1.100217 0.000000 10 H 2.482851 3.101201 1.099636 1.858207 0.000000 11 C 2.402143 2.390841 2.898770 3.569158 3.576733 12 H 3.042186 2.315718 2.916800 3.250132 3.802059 13 H 2.548106 2.602247 3.680764 4.379151 4.347198 14 C 3.576749 3.569143 2.119265 2.390839 2.402149 15 H 3.802055 3.250099 2.368743 2.315725 3.042191 16 H 4.347220 4.379136 2.576517 2.602234 2.548125 11 12 13 14 15 11 C 0.000000 12 H 1.100765 0.000000 13 H 1.098886 1.852514 0.000000 14 C 2.828511 2.671415 3.916624 0.000000 15 H 2.671411 2.094658 3.727943 1.100765 0.000000 16 H 3.916624 3.727947 4.996407 1.098886 1.852514 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 -1.255097 -0.698725 -0.286646 2 1 0 -1.843107 -1.222663 -1.057222 3 6 0 -1.255078 0.698753 -0.286650 4 1 0 -1.843074 1.222704 -1.057230 5 6 0 1.456017 0.691439 -0.252073 6 1 0 1.300749 1.241419 -1.191549 7 1 0 2.000817 1.241382 0.529741 8 6 0 1.455994 -0.691475 -0.252086 9 1 0 2.000785 -1.241451 0.529712 10 1 0 1.300698 -1.241432 -1.191570 11 6 0 -0.383702 1.414261 0.512282 12 1 0 -0.089379 1.047335 1.507482 13 1 0 -0.272206 2.498207 0.370225 14 6 0 -0.383737 -1.414250 0.512288 15 1 0 -0.089397 -1.047323 1.507483 16 1 0 -0.272269 -2.498200 0.370240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764122 3.8583176 2.4541270 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994851032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: C:\Users\Doctor\Documents\3rdyearlab\mod3\dielsalder\VM1110_DIELS_ALDER_OPT_FREQ_4_3.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654644899 A.U. after 2 cycles Convg = 0.1877D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165123 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895379 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895378 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897616 0.000000 0.000000 0.000000 14 C 0.000000 4.169139 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken atomic charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165123 4 H 0.121460 5 C -0.212139 6 H 0.108004 7 H 0.104621 8 C -0.212138 9 H 0.104622 10 H 0.108004 11 C -0.169138 12 H 0.109929 13 H 0.102384 14 C -0.169139 15 H 0.109929 16 H 0.102384 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043661 3 C -0.043663 5 C 0.000487 8 C 0.000488 11 C 0.043175 14 C 0.043175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168939 2 H 0.101528 3 C -0.168941 4 H 0.101528 5 C -0.129076 6 H 0.052433 7 H 0.064624 8 C -0.129075 9 H 0.064624 10 H 0.052432 11 C -0.032819 12 H 0.044898 13 H 0.067333 14 C -0.032820 15 H 0.044898 16 H 0.067333 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067411 2 H 0.000000 3 C -0.067413 4 H 0.000000 5 C -0.012020 6 H 0.000000 7 H 0.000000 8 C -0.012018 9 H 0.000000 10 H 0.000000 11 C 0.079412 12 H 0.000000 13 H 0.000000 14 C 0.079411 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994851032D+02 E-N=-2.403666501222D+02 KE=-2.140087068231D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 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 --- -956.2272 -1.6497 -0.0757 -0.0032 0.0186 1.9331 Low frequencies --- 2.1878 147.2425 246.6336 ****** 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 -- -956.2272 147.2425 246.6336 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6238 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 2 1 0.12 0.05 -0.13 -0.02 -0.08 0.11 -0.22 -0.03 0.09 3 6 0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 4 1 0.12 -0.05 -0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 5 6 0.29 -0.13 -0.12 0.06 -0.02 0.17 0.03 0.23 0.03 6 1 -0.22 0.06 0.09 0.21 0.23 0.29 0.19 0.27 0.02 7 1 -0.21 0.06 0.09 0.02 -0.26 0.37 0.14 0.15 0.03 8 6 0.29 0.13 -0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 9 1 -0.21 -0.06 0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 10 1 -0.22 -0.06 0.09 -0.21 0.23 -0.29 -0.19 0.27 -0.02 11 6 -0.31 0.09 0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 12 1 0.27 -0.08 -0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 13 1 -0.08 0.05 0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 14 6 -0.31 -0.09 0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 15 1 0.27 0.08 -0.16 0.11 0.12 0.02 -0.07 -0.14 0.02 16 1 -0.08 -0.05 0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3898 389.6307 422.1011 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 5 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 6 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 7 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 8 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 9 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 10 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 11 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 12 1 -0.12 -0.12 0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 13 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 14 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 15 1 -0.12 0.12 0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 16 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 7 8 9 A A A Frequencies -- 506.0022 629.6319 685.4389 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5525 1.2971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 -0.25 -0.07 0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 6 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 7 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 8 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 9 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 10 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 11 6 -0.13 0.00 0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 12 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 13 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 14 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 0.01 15 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 16 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4808 816.7556 876.3321 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2714 0.3663 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 2 1 -0.31 -0.03 0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 3 6 0.05 0.00 -0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 4 1 -0.31 0.03 0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 -0.02 0.00 0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 6 1 0.01 0.01 0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 7 1 0.00 -0.02 0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 8 6 -0.02 0.00 0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 9 1 0.00 0.02 0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 10 1 0.01 -0.01 0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 11 6 0.00 0.03 -0.02 0.02 0.04 -0.03 0.00 0.00 0.00 12 1 0.25 -0.14 -0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 13 1 -0.35 0.11 0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 14 6 0.00 -0.03 -0.02 -0.02 0.04 0.03 0.00 0.00 0.00 15 1 0.25 0.14 -0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 16 1 -0.35 -0.11 0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1874 923.2268 938.4602 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2568 29.2451 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 6 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 7 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 8 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 9 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 10 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 11 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 12 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 13 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 14 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 15 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 16 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 16 17 18 A A A Frequencies -- 984.3555 992.5135 1046.3861 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6404 2.4788 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 6 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 7 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 8 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 9 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 10 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 11 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 12 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 13 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 14 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5056 1100.6188 1101.1077 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2565 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 2 1 0.01 0.21 -0.02 -0.01 -0.05 0.01 0.00 0.14 -0.04 3 6 -0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 4 1 -0.01 0.21 0.02 -0.01 0.05 0.01 0.00 0.14 0.04 5 6 -0.04 0.01 0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 6 1 0.20 -0.01 -0.04 0.35 -0.11 -0.11 -0.30 0.04 0.07 7 1 0.12 -0.04 -0.06 0.31 -0.09 -0.15 -0.28 0.10 0.13 8 6 0.04 0.01 -0.01 -0.04 0.00 0.02 -0.08 -0.01 0.02 9 1 -0.12 -0.04 0.06 0.31 0.09 -0.15 0.28 0.10 -0.13 10 1 -0.20 -0.01 0.04 0.35 0.11 -0.11 0.30 0.04 -0.07 11 6 -0.04 -0.09 0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 12 1 0.37 0.22 0.02 0.34 -0.05 -0.10 -0.24 0.19 0.15 13 1 -0.21 -0.11 -0.36 0.26 -0.04 -0.12 -0.38 0.00 -0.01 14 6 0.04 -0.09 -0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 15 1 -0.37 0.22 -0.02 0.34 0.05 -0.10 0.24 0.19 -0.15 16 1 0.21 -0.11 0.36 0.27 0.04 -0.12 0.38 0.00 0.01 22 23 24 A A A Frequencies -- 1170.6385 1208.3175 1268.0144 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 7 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 8 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 10 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 11 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 12 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 13 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 15 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.6934 1370.8623 1393.0710 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 2 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 3 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 4 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 5 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 6 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 7 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 8 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 9 1 -0.08 -0.39 -0.16 -0.02 0.25 0.17 0.02 0.17 0.12 10 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 11 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 12 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 13 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 14 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 16 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6019 1484.0957 1540.6058 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3087 IR Inten -- 0.2956 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 2 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 3 6 0.01 0.01 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 4 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 5 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 6 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 7 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 8 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 9 1 0.03 0.36 0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 10 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 11 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.04 0.01 12 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 13 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 14 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 15 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 16 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.7200 1720.4358 3144.6615 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1907 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 5 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 6 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 7 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 8 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 9 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 10 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 11 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 12 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 13 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 14 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 15 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 16 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 34 35 36 A A A Frequencies -- 3149.1914 3150.6608 3174.2011 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5811 IR Inten -- 3.0276 0.7795 7.6436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 0.14 0.13 0.18 0.19 0.17 0.24 0.03 0.03 0.05 3 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 4 1 0.14 -0.13 0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 5 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 6 1 0.00 -0.02 0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 7 1 0.02 0.03 0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 8 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 9 1 0.02 -0.03 0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 10 1 0.00 0.02 0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 11 6 0.01 -0.04 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 12 1 -0.16 0.18 -0.52 0.14 -0.16 0.45 0.00 0.00 -0.01 13 1 0.04 0.30 -0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 14 6 0.01 0.04 0.04 0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 -0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 16 1 0.04 -0.30 -0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 37 38 39 A A A Frequencies -- 3174.5976 3183.4633 3187.2226 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3786 42.2186 18.2774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 6 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 9 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 10 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 11 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 12 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 13 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 14 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 16 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8995 3197.8619 3198.5558 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1550 4.4144 40.7408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 5 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 6 1 -0.05 0.16 -0.29 -0.01 0.03 -0.05 0.06 -0.19 0.34 7 1 0.14 0.14 0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 8 6 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 9 1 -0.14 0.14 -0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 10 1 0.05 0.16 0.29 -0.01 -0.03 -0.05 -0.06 -0.19 -0.34 11 6 0.01 0.03 0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 12 1 -0.07 0.11 -0.25 0.08 -0.12 0.29 -0.06 0.09 -0.21 13 1 -0.05 -0.46 0.07 0.06 0.61 -0.09 -0.04 -0.37 0.05 14 6 -0.01 0.03 -0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 15 1 0.07 0.11 0.25 0.08 0.12 0.29 0.06 0.09 0.21 16 1 0.05 -0.46 -0.07 0.06 -0.61 -0.09 0.04 -0.37 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.37916 467.75341 735.39032 X 0.99964 0.00001 0.02693 Y -0.00001 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85832 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86843 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.19 1049.56 1175.13 1260.84 1318.19 1328.32 1350.23 1416.27 1428.00 1505.51 1566.11 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.98 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207874D-51 -51.682201 -119.002665 Total V=0 0.287564D+14 13.458734 30.989881 Vib (Bot) 0.527521D-64 -64.277760 -148.005012 Vib (Bot) 1 0.137820D+01 0.139311 0.320775 Vib (Bot) 2 0.792598D+00 -0.100947 -0.232439 Vib (Bot) 3 0.708636D+00 -0.149577 -0.344413 Vib (Bot) 4 0.460894D+00 -0.336399 -0.774587 Vib (Bot) 5 0.415320D+00 -0.381617 -0.878706 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129878 Vib (V=0) 0.729751D+01 0.863175 1.987534 Vib (V=0) 1 0.196609D+01 0.293604 0.676047 Vib (V=0) 2 0.143713D+01 0.157496 0.362648 Vib (V=0) 3 0.136727D+01 0.135856 0.312819 Vib (V=0) 4 0.118002D+01 0.071888 0.165529 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000226 0.000000978 -0.000000023 2 1 -0.000000063 -0.000000156 -0.000000071 3 6 0.000000234 0.000000095 0.000000289 4 1 0.000000145 -0.000000128 0.000000149 5 6 -0.000000342 0.000000181 -0.000000565 6 1 0.000000054 -0.000000226 0.000000236 7 1 0.000000129 0.000000081 0.000000125 8 6 -0.000000226 0.000000207 -0.000000120 9 1 0.000000092 -0.000000264 0.000000343 10 1 0.000000127 -0.000000043 -0.000000112 11 6 -0.000000506 -0.000000415 -0.000000884 12 1 0.000000084 0.000000032 0.000000467 13 1 0.000000066 0.000000150 0.000000039 14 6 0.000000522 -0.000000369 -0.000000112 15 1 -0.000000123 -0.000000087 0.000000302 16 1 0.000000032 -0.000000037 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000978 RMS 0.000000296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000463 RMS 0.000000093 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 --- -0.04358 0.00069 0.00515 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01155 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01561 0.01947 0.02058 Eigenvalues --- 0.02174 0.02212 0.02517 0.02988 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05094 0.06794 Eigenvalues --- 0.06950 0.08290 0.09811 0.23992 0.24262 Eigenvalues --- 0.27976 0.28047 0.28147 0.28875 0.29737 Eigenvalues --- 0.30073 0.35054 0.35843 0.36902 0.47948 Eigenvalues --- 0.48028 0.68955 Eigenvectors required to have negative eigenvalues: R11 R18 R13 R20 D40 1 0.33970 0.33970 0.20144 0.20144 0.17517 D26 R15 R21 R22 R14 1 -0.17517 0.16106 0.16106 0.15427 0.15426 Angle between quadratic step and forces= 81.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000594 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 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 5.12365 0.00000 0.00000 0.00001 0.00001 5.12366 R4 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R7 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R8 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R9 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R10 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R11 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R12 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R13 4.86890 0.00000 0.00000 0.00000 0.00000 4.86891 R14 4.53939 0.00000 0.00000 0.00001 0.00001 4.53940 R15 4.51804 0.00000 0.00000 0.00000 0.00000 4.51803 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R17 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R18 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R19 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R20 4.86891 0.00000 0.00000 0.00000 0.00000 4.86891 R21 4.51803 0.00000 0.00000 0.00000 0.00000 4.51803 R22 4.53940 0.00000 0.00000 0.00000 0.00000 4.53940 R23 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R25 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R26 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A3 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A4 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A5 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A8 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A9 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A10 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A11 1.41676 0.00000 0.00000 0.00000 0.00000 1.41675 A12 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A13 1.57348 0.00000 0.00000 0.00000 0.00000 1.57348 A14 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A15 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A16 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A17 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A18 2.05710 0.00000 0.00000 0.00000 0.00000 2.05711 A19 1.32937 0.00000 0.00000 0.00001 0.00001 1.32938 A20 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A21 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A22 1.37963 0.00000 0.00000 -0.00001 -0.00001 1.37962 A23 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A24 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A25 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A26 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A27 1.57349 0.00000 0.00000 0.00000 0.00000 1.57348 A28 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A29 1.41675 0.00000 0.00000 0.00001 0.00001 1.41675 A30 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A31 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A32 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A33 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A34 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A35 1.72160 0.00000 0.00000 0.00001 0.00001 1.72161 A36 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A37 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A38 1.28712 0.00000 0.00000 -0.00001 -0.00001 1.28711 A39 1.37962 0.00000 0.00000 0.00001 0.00001 1.37962 A40 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A41 1.32939 0.00000 0.00000 -0.00001 -0.00001 1.32938 A42 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A43 1.56564 0.00000 0.00000 -0.00001 -0.00001 1.56563 A44 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A45 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A46 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A47 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A48 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A49 1.47880 0.00000 0.00000 0.00000 0.00000 1.47880 A50 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A51 1.54187 0.00000 0.00000 0.00000 0.00000 1.54186 A52 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A53 2.20892 0.00000 0.00000 0.00000 0.00000 2.20893 A54 1.56562 0.00000 0.00000 0.00001 0.00001 1.56563 A55 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A56 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A57 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A58 1.26886 0.00000 0.00000 0.00000 0.00000 1.26885 A59 1.54186 0.00000 0.00000 0.00000 0.00000 1.54186 A60 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A61 1.47881 0.00000 0.00000 -0.00001 -0.00001 1.47880 A62 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.23536 0.00000 0.00000 0.00000 0.00000 -2.23536 D3 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D4 2.23535 0.00000 0.00000 0.00000 0.00000 2.23536 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -0.72931 0.00000 0.00000 0.00000 0.00000 -0.72931 D7 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D8 0.72930 0.00000 0.00000 0.00000 0.00000 0.72931 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.17110 0.00000 0.00000 -0.00001 -0.00001 2.17109 D11 -1.92273 0.00000 0.00000 -0.00001 -0.00001 -1.92275 D12 0.07009 0.00000 0.00000 -0.00001 -0.00001 0.07008 D13 -2.34609 0.00000 0.00000 0.00000 0.00000 -2.34609 D14 -1.31387 0.00000 0.00000 0.00001 0.00001 -1.31386 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 2.18937 0.00000 0.00000 -0.00002 -0.00002 2.18935 D17 -2.10099 0.00000 0.00000 -0.00001 -0.00001 -2.10101 D18 1.76600 0.00000 0.00000 0.00000 0.00000 1.76601 D19 2.79823 0.00000 0.00000 0.00000 0.00000 2.79824 D20 1.97894 0.00000 0.00000 0.00001 0.00001 1.97895 D21 1.47275 0.00000 0.00000 0.00000 0.00000 1.47275 D22 -2.71652 0.00000 0.00000 0.00001 0.00001 -2.71651 D23 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D24 -0.98355 0.00000 0.00000 0.00001 0.00001 -0.98353 D25 -1.48973 0.00000 0.00000 0.00000 0.00000 -1.48973 D26 0.60418 0.00000 0.00000 0.00001 0.00001 0.60419 D27 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D28 2.10102 0.00000 0.00000 -0.00001 -0.00001 2.10101 D29 -2.18934 0.00000 0.00000 -0.00001 -0.00001 -2.18935 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D32 -2.79823 0.00000 0.00000 0.00000 0.00000 -2.79824 D33 -0.07007 0.00000 0.00000 -0.00001 -0.00001 -0.07008 D34 1.92276 0.00000 0.00000 -0.00001 -0.00001 1.92275 D35 -2.17108 0.00000 0.00000 -0.00001 -0.00001 -2.17109 D36 2.34609 0.00000 0.00000 0.00000 0.00000 2.34609 D37 1.31386 0.00000 0.00000 0.00000 0.00000 1.31386 D38 1.48974 0.00000 0.00000 0.00000 0.00000 1.48973 D39 0.98353 0.00000 0.00000 0.00001 0.00001 0.98353 D40 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D41 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D42 -1.47275 0.00000 0.00000 0.00000 0.00000 -1.47275 D43 -1.97896 0.00000 0.00000 0.00001 0.00001 -1.97895 D44 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D45 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D47 -2.19216 0.00000 0.00000 0.00001 0.00001 -2.19215 D48 1.39423 0.00000 0.00000 0.00001 0.00001 1.39424 D49 -0.40654 0.00000 0.00000 0.00001 0.00001 -0.40653 D50 -0.86287 0.00000 0.00000 0.00001 0.00001 -0.86286 D51 -0.35840 0.00000 0.00000 0.00002 0.00002 -0.35838 D52 -1.39425 0.00000 0.00000 0.00001 0.00001 -1.39424 D53 2.69678 0.00000 0.00000 0.00001 0.00001 2.69679 D54 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D55 -1.80078 0.00000 0.00000 0.00001 0.00001 -1.80077 D56 -2.25711 0.00000 0.00000 0.00001 0.00001 -2.25710 D57 -1.75265 0.00000 0.00000 0.00002 0.00002 -1.75262 D58 2.19214 0.00000 0.00000 0.00000 0.00000 2.19215 D59 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D60 -2.69680 0.00000 0.00000 0.00001 0.00001 -2.69679 D61 1.78561 0.00000 0.00000 0.00001 0.00001 1.78562 D62 1.32928 0.00000 0.00000 0.00001 0.00001 1.32929 D63 1.83375 0.00000 0.00000 0.00002 0.00002 1.83377 D64 0.40652 0.00000 0.00000 0.00001 0.00001 0.40653 D65 -1.78564 0.00000 0.00000 0.00002 0.00002 -1.78562 D66 1.80076 0.00000 0.00000 0.00002 0.00002 1.80077 D67 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D68 -0.45635 0.00000 0.00000 0.00001 0.00001 -0.45633 D69 0.04812 0.00000 0.00000 0.00003 0.00003 0.04815 D70 0.86285 0.00000 0.00000 0.00001 0.00001 0.86286 D71 -1.32930 0.00000 0.00000 0.00001 0.00001 -1.32929 D72 2.25709 0.00000 0.00000 0.00001 0.00001 2.25710 D73 0.45632 0.00000 0.00000 0.00001 0.00001 0.45633 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 0.50446 0.00000 0.00000 0.00002 0.00002 0.50448 D76 0.35836 0.00000 0.00000 0.00002 0.00002 0.35838 D77 -1.83379 0.00000 0.00000 0.00002 0.00002 -1.83377 D78 1.75260 0.00000 0.00000 0.00002 0.00002 1.75262 D79 -0.04817 0.00000 0.00000 0.00002 0.00002 -0.04815 D80 -0.50450 0.00000 0.00000 0.00002 0.00002 -0.50448 D81 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-9.949045D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,8) 2.7113 -DE/DX = 0.0 ! ! R4 R(1,14) 1.3819 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,5) 2.7113 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3819 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0996 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1002 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R11 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R12 R(5,12) 2.3687 -DE/DX = 0.0 ! ! R13 R(5,13) 2.5765 -DE/DX = 0.0 ! ! R14 R(6,11) 2.4021 -DE/DX = 0.0 ! ! R15 R(7,11) 2.3908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R18 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R19 R(8,15) 2.3687 -DE/DX = 0.0 ! ! R20 R(8,16) 2.5765 -DE/DX = 0.0 ! ! R21 R(9,14) 2.3908 -DE/DX = 0.0 ! ! R22 R(10,14) 2.4021 -DE/DX = 0.0 ! ! R23 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R25 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.9428 -DE/DX = 0.0 ! ! A3 A(2,1,14) 119.6452 -DE/DX = 0.0 ! ! A4 A(3,1,8) 89.8461 -DE/DX = 0.0 ! ! A5 A(3,1,14) 121.1842 -DE/DX = 0.0 ! ! A6 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A7 A(1,3,5) 89.8462 -DE/DX = 0.0 ! ! A8 A(1,3,11) 121.1843 -DE/DX = 0.0 ! ! A9 A(4,3,5) 122.943 -DE/DX = 0.0 ! ! A10 A(4,3,11) 119.6451 -DE/DX = 0.0 ! ! A11 A(3,5,6) 81.1742 -DE/DX = 0.0 ! ! A12 A(3,5,7) 120.1885 -DE/DX = 0.0 ! ! A13 A(3,5,8) 90.1536 -DE/DX = 0.0 ! ! A14 A(3,5,12) 49.9625 -DE/DX = 0.0 ! ! A15 A(3,5,13) 47.9704 -DE/DX = 0.0 ! ! A16 A(6,5,7) 115.2787 -DE/DX = 0.0 ! ! A17 A(6,5,8) 120.009 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.8634 -DE/DX = 0.0 ! ! A19 A(6,5,13) 76.1673 -DE/DX = 0.0 ! ! A20 A(7,5,8) 119.991 -DE/DX = 0.0 ! ! A21 A(7,5,12) 73.7462 -DE/DX = 0.0 ! ! A22 A(7,5,13) 79.0471 -DE/DX = 0.0 ! ! A23 A(8,5,11) 109.9416 -DE/DX = 0.0 ! ! A24 A(8,5,12) 98.641 -DE/DX = 0.0 ! ! A25 A(8,5,13) 134.5263 -DE/DX = 0.0 ! ! A26 A(12,5,13) 43.7484 -DE/DX = 0.0 ! ! A27 A(1,8,5) 90.1541 -DE/DX = 0.0 ! ! A28 A(1,8,9) 120.1884 -DE/DX = 0.0 ! ! A29 A(1,8,10) 81.1736 -DE/DX = 0.0 ! ! A30 A(1,8,15) 49.9626 -DE/DX = 0.0 ! ! A31 A(1,8,16) 47.9704 -DE/DX = 0.0 ! ! A32 A(5,8,9) 119.991 -DE/DX = 0.0 ! ! A33 A(5,8,10) 120.009 -DE/DX = 0.0 ! ! A34 A(5,8,14) 109.9415 -DE/DX = 0.0 ! ! A35 A(5,8,15) 98.6402 -DE/DX = 0.0 ! ! A36 A(5,8,16) 134.5263 -DE/DX = 0.0 ! ! A37 A(9,8,10) 115.2787 -DE/DX = 0.0 ! ! A38 A(9,8,15) 73.7466 -DE/DX = 0.0 ! ! A39 A(9,8,16) 79.0462 -DE/DX = 0.0 ! ! A40 A(10,8,15) 117.8639 -DE/DX = 0.0 ! ! A41 A(10,8,16) 76.1682 -DE/DX = 0.0 ! ! A42 A(15,8,16) 43.7483 -DE/DX = 0.0 ! ! A43 A(3,11,6) 89.7044 -DE/DX = 0.0 ! ! A44 A(3,11,7) 126.5622 -DE/DX = 0.0 ! ! A45 A(3,11,12) 121.2463 -DE/DX = 0.0 ! ! A46 A(3,11,13) 119.9991 -DE/DX = 0.0 ! ! A47 A(6,11,7) 45.6213 -DE/DX = 0.0 ! ! A48 A(6,11,12) 115.4545 -DE/DX = 0.0 ! ! A49 A(6,11,13) 84.729 -DE/DX = 0.0 ! ! A50 A(7,11,12) 72.6998 -DE/DX = 0.0 ! ! A51 A(7,11,13) 88.3425 -DE/DX = 0.0 ! ! A52 A(12,11,13) 114.7432 -DE/DX = 0.0 ! ! A53 A(1,14,9) 126.5621 -DE/DX = 0.0 ! ! A54 A(1,14,10) 89.7035 -DE/DX = 0.0 ! ! A55 A(1,14,15) 121.2464 -DE/DX = 0.0 ! ! A56 A(1,14,16) 119.9992 -DE/DX = 0.0 ! ! A57 A(9,14,10) 45.6213 -DE/DX = 0.0 ! ! A58 A(9,14,15) 72.7003 -DE/DX = 0.0 ! ! A59 A(9,14,16) 88.342 -DE/DX = 0.0 ! ! A60 A(10,14,15) 115.4545 -DE/DX = 0.0 ! ! A61 A(10,14,16) 84.7297 -DE/DX = 0.0 ! ! A62 A(15,14,16) 114.7432 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -128.0768 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -169.863 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) 128.0764 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) -0.0004 -DE/DX = 0.0 ! ! D6 D(8,1,3,11) -41.7866 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) 169.8628 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) 41.7861 -DE/DX = 0.0 ! ! D9 D(14,1,3,11) -0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,8,5) 124.3948 -DE/DX = 0.0 ! ! D11 D(2,1,8,9) -110.1643 -DE/DX = 0.0 ! ! D12 D(2,1,8,10) 4.0161 -DE/DX = 0.0 ! ! D13 D(2,1,8,15) -134.4212 -DE/DX = 0.0 ! ! D14 D(2,1,8,16) -75.279 -DE/DX = 0.0 ! ! D15 D(3,1,8,5) 0.0007 -DE/DX = 0.0 ! ! D16 D(3,1,8,9) 125.4415 -DE/DX = 0.0 ! ! D17 D(3,1,8,10) -120.3781 -DE/DX = 0.0 ! ! D18 D(3,1,8,15) 101.1846 -DE/DX = 0.0 ! ! D19 D(3,1,8,16) 160.3269 -DE/DX = 0.0 ! ! D20 D(2,1,14,9) 113.3848 -DE/DX = 0.0 ! ! D21 D(2,1,14,10) 84.3826 -DE/DX = 0.0 ! ! D22 D(2,1,14,15) -155.645 -DE/DX = 0.0 ! ! D23 D(2,1,14,16) 0.6432 -DE/DX = 0.0 ! ! D24 D(3,1,14,9) -56.3531 -DE/DX = 0.0 ! ! D25 D(3,1,14,10) -85.3553 -DE/DX = 0.0 ! ! D26 D(3,1,14,15) 34.6171 -DE/DX = 0.0 ! ! D27 D(3,1,14,16) -169.0947 -DE/DX = 0.0 ! ! D28 D(1,3,5,6) 120.3795 -DE/DX = 0.0 ! ! D29 D(1,3,5,7) -125.4398 -DE/DX = 0.0 ! ! D30 D(1,3,5,8) 0.0007 -DE/DX = 0.0 ! ! D31 D(1,3,5,12) -101.1847 -DE/DX = 0.0 ! ! D32 D(1,3,5,13) -160.327 -DE/DX = 0.0 ! ! D33 D(4,3,5,6) -4.0148 -DE/DX = 0.0 ! ! D34 D(4,3,5,7) 110.1658 -DE/DX = 0.0 ! ! D35 D(4,3,5,8) -124.3937 -DE/DX = 0.0 ! ! D36 D(4,3,5,12) 134.421 -DE/DX = 0.0 ! ! D37 D(4,3,5,13) 75.2786 -DE/DX = 0.0 ! ! D38 D(1,3,11,6) 85.3556 -DE/DX = 0.0 ! ! D39 D(1,3,11,7) 56.3521 -DE/DX = 0.0 ! ! D40 D(1,3,11,12) -34.6175 -DE/DX = 0.0 ! ! D41 D(1,3,11,13) 169.0946 -DE/DX = 0.0 ! ! D42 D(4,3,11,6) -84.3824 -DE/DX = 0.0 ! ! D43 D(4,3,11,7) -113.3859 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 155.6446 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -0.6434 -DE/DX = 0.0 ! ! D46 D(3,5,8,1) -0.0004 -DE/DX = 0.0 ! ! D47 D(3,5,8,9) -125.6014 -DE/DX = 0.0 ! ! D48 D(3,5,8,10) 79.8837 -DE/DX = 0.0 ! ! D49 D(3,5,8,14) -23.293 -DE/DX = 0.0 ! ! D50 D(3,5,8,15) -49.4387 -DE/DX = 0.0 ! ! D51 D(3,5,8,16) -20.5348 -DE/DX = 0.0 ! ! D52 D(6,5,8,1) -79.8847 -DE/DX = 0.0 ! ! D53 D(6,5,8,9) 154.5142 -DE/DX = 0.0 ! ! D54 D(6,5,8,10) -0.0007 -DE/DX = 0.0 ! ! D55 D(6,5,8,14) -103.1773 -DE/DX = 0.0 ! ! D56 D(6,5,8,15) -129.3231 -DE/DX = 0.0 ! ! D57 D(6,5,8,16) -100.4192 -DE/DX = 0.0 ! ! D58 D(7,5,8,1) 125.6005 -DE/DX = 0.0 ! ! D59 D(7,5,8,9) -0.0006 -DE/DX = 0.0 ! ! D60 D(7,5,8,10) -154.5155 -DE/DX = 0.0 ! ! D61 D(7,5,8,14) 102.3079 -DE/DX = 0.0 ! ! D62 D(7,5,8,15) 76.1621 -DE/DX = 0.0 ! ! D63 D(7,5,8,16) 105.066 -DE/DX = 0.0 ! ! D64 D(11,5,8,1) 23.2916 -DE/DX = 0.0 ! ! D65 D(11,5,8,9) -102.3094 -DE/DX = 0.0 ! ! D66 D(11,5,8,10) 103.1757 -DE/DX = 0.0 ! ! D67 D(11,5,8,14) -0.001 -DE/DX = 0.0 ! ! D68 D(11,5,8,15) -26.1467 -DE/DX = 0.0 ! ! D69 D(11,5,8,16) 2.7572 -DE/DX = 0.0 ! ! D70 D(12,5,8,1) 49.4377 -DE/DX = 0.0 ! ! D71 D(12,5,8,9) -76.1633 -DE/DX = 0.0 ! ! D72 D(12,5,8,10) 129.3218 -DE/DX = 0.0 ! ! D73 D(12,5,8,14) 26.1451 -DE/DX = 0.0 ! ! D74 D(12,5,8,15) -0.0006 -DE/DX = 0.0 ! ! D75 D(12,5,8,16) 28.9033 -DE/DX = 0.0 ! ! D76 D(13,5,8,1) 20.5325 -DE/DX = 0.0 ! ! D77 D(13,5,8,9) -105.0686 -DE/DX = 0.0 ! ! D78 D(13,5,8,10) 100.4165 -DE/DX = 0.0 ! ! D79 D(13,5,8,14) -2.7602 -DE/DX = 0.0 ! ! D80 D(13,5,8,15) -28.9059 -DE/DX = 0.0 ! ! D81 D(13,5,8,16) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-TARDIS|Freq|RAM1|ZDO|C6H10|DOCTOR|07-Dec-2012|0||#N Geom=AllC heck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required ||0,1|C,-1.255096,-0.698726,-0.286646|H,-1.843106,-1.222665,-1.057222| C,-1.255079,0.698752,-0.28665|H,-1.843075,1.222702,-1.05723|C,1.456016 ,0.69144,-0.252073|H,1.300748,1.24142,-1.191549|H,2.000816,1.241384,0. 529741|C,1.455995,-0.691474,-0.252086|H,2.000786,-1.241449,0.529712|H, 1.300699,-1.241431,-1.19157|C,-0.383703,1.414261,0.512282|H,-0.08938,1 .047335,1.507482|H,-0.272208,2.498207,0.370225|C,-0.383736,-1.41425,0. 512288|H,-0.089396,-1.047323,1.507483|H,-0.272267,-2.4982,0.37024||Ver sion=IA32W-G09RevB.01|State=1-A|HF=0.1116546|RMSD=1.877e-009|RMSF=2.96 0e-007|ZeroPoint=0.1416209|Thermal=0.1477979|Dipole=0.2148148,-0.00000 32,0.0498029|DipoleDeriv=-0.2163956,-0.1230085,0.1022038,0.0269744,-0. 1390791,-0.0568283,0.0402002,0.100872,-0.1513426,0.1404061,0.0412359,- 0.0132015,0.0422517,0.059431,0.0252183,0.0013147,0.0228444,0.1047483,- 0.2163976,0.1230088,0.1022071,-0.026972,-0.1390837,0.0568253,0.0401981 ,-0.1008721,-0.1513418,0.140404,-0.0412379,-0.0132023,-0.0422539,0.059 4328,-0.0252176,0.0013145,-0.0228439,0.1047482,-0.1985161,-0.1192642,0 .0139449,0.08364,-0.0727417,-0.0543061,0.0678797,-0.0259724,-0.1159715 ,0.0505343,-0.0166326,-0.0046899,0.0035006,0.0465989,-0.0199364,-0.070 7908,-0.0490706,0.060165,0.1042269,-0.0041734,-0.0305629,0.0225232,0.0 492818,0.0194953,0.0409003,0.0514182,0.0403623,-0.198515,0.1192711,0.0 139456,-0.0836349,-0.0727391,0.0543049,0.0678748,0.0259714,-0.1159705, 0.1042271,0.0041718,-0.0305636,-0.022526,0.0492843,-0.0194942,0.040898 5,-0.0514196,0.040362,0.0505333,0.0166314,-0.0046878,-0.0035,0.0465966 ,0.0199366,-0.0707893,0.0490725,0.0601663,-0.0035113,0.0286806,-0.0364 182,-0.0096913,-0.0432162,0.0024337,-0.0503637,0.0548378,-0.0517289,0. 0624293,0.0147971,-0.005017,-0.0091178,-0.0125309,-0.0137699,-0.014808 4,0.0463399,0.0847958,0.0607959,0.0261586,-0.0262645,-0.0125863,0.1122 543,0.0260791,-0.0143929,-0.0237613,0.0289489,-0.0035142,-0.0286826,-0 .0364183,0.0096892,-0.043217,-0.002432,-0.0503622,-0.054838,-0.0517298 ,0.0624289,-0.0147988,-0.0050163,0.0091156,-0.0125308,0.0137705,-0.014 8096,-0.0463391,0.0847962,0.0607955,-0.0261572,-0.0262648,0.0125874,0. 1122549,-0.0260792,-0.0143926,0.023761,0.0289492|Polar=66.7629571,0.00 01249,74.362166,8.3927638,-0.0001429,41.0262|HyperPolar=-31.7305659,0. 0005276,-4.1525201,-0.0008238,1.3206554,-0.0001188,1.7107755,-9.798988 ,0.0001669,4.6801537|PG=C01 [X(C6H10)]|NImag=1||0.43723497,-0.03756128 ,0.77331644,0.29819574,-0.00577760,0.47451761,-0.11965655,-0.06371053, -0.10045451,0.12536437,-0.06772892,-0.09784054,-0.09084498,0.07564242, 0.12491186,-0.09816303,-0.09502592,-0.16993897,0.12974671,0.10203940,0 .18861851,-0.07974414,0.04502493,-0.01763379,0.00164246,-0.01762750,-0 .00384983,0.43723411,-0.04503254,-0.37729481,-0.04769875,-0.01004154,- 0.02923837,-0.00506922,0.03757025,0.77331492,-0.01763242,0.04770086,-0 .08858305,-0.00425394,-0.02337975,0.00075792,0.29819373,0.00576812,0.4 7451714,0.00164310,0.01004082,-0.00425343,-0.00072842,-0.00013273,0.00 102695,-0.11965284,0.06371004,-0.10045219,0.12536002,0.01762668,-0.029 23885,0.02338003,0.00013273,-0.00075972,0.00013557,0.06772853,-0.09784 274,0.09084690,-0.07564130,0.12491445,-0.00384977,0.00506939,0.0007577 5,0.00102694,-0.00013559,-0.00037399,-0.09816055,0.09502790,-0.1699398 2,0.12974409,-0.10204207,0.18861963,-0.03059457,0.06544939,-0.02469423 ,-0.00208473,-0.00024130,0.00197951,-0.05284798,-0.07628924,-0.0331726 2,-0.00271320,0.00021489,0.00245856,0.15464544,0.03316472,-0.08686449, 0.03401381,0.00314212,0.00054735,-0.00249730,0.04227667,0.08907786,0.0 3838489,0.00329887,-0.00046461,-0.00331210,0.14621145,0.71041198,0.008 70325,-0.02714146,0.01066256,0.00103542,0.00020783,-0.00077159,0.01431 232,0.02881183,0.01405735,0.00098503,-0.00014080,-0.00118375,0.1674668 9,-0.05610148,0.50477418,0.00343546,-0.00838796,0.00307929,0.00025690, 0.00005377,-0.00017621,0.00281893,0.00869700,0.00488151,0.00039348,-0. 00002177,-0.00026764,-0.02880480,0.00241931,-0.03954216,0.03871182,-0. 00021635,0.00139171,-0.00054052,-0.00009447,-0.00003878,0.00001517,-0. 00087164,-0.00120178,-0.00065515,-0.00003803,0.00001947,0.00005239,0.0 1533390,-0.10252371,0.11540026,-0.02101356,0.12986816,-0.00174264,0.00 369521,-0.00144844,-0.00007579,-0.00000744,0.00016691,-0.00139855,-0.0 0405229,-0.00175659,-0.00009514,-0.00000523,0.00014280,-0.04336358,0.1 2526352,-0.23930034,0.04138577,-0.13468658,0.27197327,0.00301582,-0.00 918035,0.00335528,0.00035654,0.00008426,-0.00026105,0.00380068,0.00930 985,0.00439321,0.00039277,-0.00001781,-0.00044484,-0.08941431,-0.08535 100,-0.10549676,0.00017076,-0.00188268,-0.00832733,0.11153457,-0.00025 113,0.00141492,-0.00040493,-0.00007752,-0.00004429,0.00000701,-0.00068 305,-0.00139702,-0.00068201,-0.00005883,0.00000559,0.00007758,-0.06912 738,-0.10217894,-0.09289221,0.00411146,0.00674154,0.00694042,0.0787970 4,0.12927115,-0.00097449,0.00359201,-0.00122595,-0.00017699,-0.0000539 4,0.00002472,-0.00144286,-0.00335526,-0.00163147,-0.00017162,0.0000339 6,0.00015693,-0.10147318,-0.09088276,-0.17741453,-0.01518137,-0.007970 03,-0.02382911,0.11488458,0.11077412,0.19924586,-0.05284741,0.07629250 ,-0.03317378,-0.00271321,-0.00021482,0.00245858,-0.03059696,-0.0654508 4,-0.02469473,-0.00208485,0.00024138,0.00197962,-0.11480574,0.08544190 ,0.01274177,0.01249159,0.00480224,-0.00388606,0.00969608,-0.01701437,- 0.00590817,0.15464094,-0.04227347,0.08907683,-0.03838442,-0.00329874,- 0.00046450,0.00331197,-0.03316593,-0.08686236,-0.03401285,-0.00314212, 0.00054744,0.00249730,-0.08545240,-0.42706031,0.03350579,0.01345540,-0 .03116848,0.00450394,0.00663871,-0.03105677,-0.01263970,-0.14619631,0. 71041899,0.01431167,-0.02881174,0.01405730,0.00098499,0.00014077,-0.00 118370,0.00870365,0.02714093,0.01066226,0.00103541,-0.00020786,-0.0007 7158,0.01274030,-0.03351420,-0.08517811,-0.00272471,0.02901363,-0.0001 0847,-0.00650382,-0.02441304,0.00210877,0.16747019,0.05610269,0.504773 81,0.00380062,-0.00931020,0.00439336,0.00039277,0.00001780,-0.00044484 ,0.00301613,0.00918060,0.00335538,0.00035656,-0.00008428,-0.00026106,0 .00969666,-0.00664017,-0.00650325,0.00333780,-0.00084124,-0.00074845,- 0.00268186,0.00037552,0.00145791,-0.08941139,0.08535413,-0.10549367,0. 11153203,0.00068296,-0.00139686,0.00068192,0.00005882,0.00000559,-0.00 007757,0.00025110,0.00141475,0.00040486,0.00007752,-0.00004429,-0.0000 0701,0.01701344,-0.03105787,0.02441247,0.00034259,-0.00306511,-0.00065 004,-0.00037547,-0.00020733,0.00027154,0.06913006,-0.10218703,0.092896 32,-0.07879997,0.12928014,-0.00144287,0.00335548,-0.00163158,-0.000171 62,-0.00003396,0.00015693,-0.00097465,-0.00359220,-0.00122601,-0.00017 699,0.00005395,0.00002473,-0.00590774,0.01263957,0.00210959,-0.0017531 9,-0.00011118,0.00073636,0.00145793,-0.00027159,-0.00010287,-0.1014703 4,0.09088638,-0.17740913,0.11488082,-0.11077835,0.19923961,0.00281854, -0.00869673,0.00488146,0.00039346,0.00002176,-0.00026763,0.00343552,0. 00838757,0.00307909,0.00025689,-0.00005377,-0.00017621,0.01249074,-0.0 1345618,-0.00272565,-0.00286489,0.00049989,0.00116928,0.00333792,-0.00 034274,-0.00175318,-0.02880670,-0.00242301,-0.03954835,0.00017048,-0.0 0411103,-0.01518144,0.03871392,0.00087155,-0.00120154,0.00065502,0.000 03802,0.00001947,-0.00005238,0.00021628,0.00139147,0.00054043,0.000094 46,-0.00003878,-0.00001517,-0.00480381,-0.03116723,-0.02901412,-0.0004 9984,-0.00018541,0.00007998,0.00084106,-0.00306516,0.00011118,-0.01533 692,-0.10251893,-0.11539679,0.00188311,0.00674161,0.00797108,0.0210172 4,0.12986200,-0.00139837,0.00405226,-0.00175661,-0.00009514,0.00000524 ,0.00014280,-0.00174272,-0.00369513,-0.00144841,-0.00007579,0.00000744 ,0.00016691,-0.00388639,-0.00450442,-0.00010913,0.00116932,-0.00008003 ,0.00014877,-0.00074851,0.00065000,0.00073641,-0.04337008,-0.12525987, -0.23930478,-0.00832776,-0.00693956,-0.02382887,0.04139323,0.13468294, 0.27197818,0.03727659,-0.13683509,0.03304179,0.00618229,0.00122329,-0. 00469642,-0.18312031,-0.02598278,-0.12496433,-0.00894495,-0.00791680,- 0.02537131,0.09973472,-0.12803303,-0.04025013,-0.02085149,0.00247035,0 .01358805,-0.02921171,0.00263992,0.00589899,0.07626338,0.11758226,-0.0 3012240,-0.01087661,-0.00177440,0.00468627,-0.01081745,-0.00184295,0.0 0426682,0.21726865,-0.02887787,-0.06349422,-0.02808960,0.00058398,-0.0 0348672,-0.00011352,-0.15634090,-0.19068386,-0.13615906,0.00448919,0.0 0734602,0.00322264,-0.00747122,-0.00683472,0.00301949,0.00084198,0.000 96251,-0.00078145,0.00108525,0.00092820,-0.00008847,0.00590746,-0.0080 2080,-0.00272499,0.00010333,-0.00048973,-0.00014715,0.00034350,-0.0004 8380,-0.00006231,0.18360718,0.64834537,-0.00292501,-0.03429930,0.00640 986,-0.00208017,0.00066160,0.00184604,-0.17577265,-0.12161890,-0.22614 132,-0.02460324,-0.01015369,-0.01923421,0.00224531,0.00072931,-0.01245 780,0.01012676,-0.00041792,-0.00711291,-0.00161104,-0.00005507,0.00152 331,0.00271091,-0.00079462,-0.00093459,-0.00029674,0.00008407,0.000018 44,-0.00007370,-0.00007070,0.00009569,0.25859975,0.04164962,0.56496334 ,-0.00589199,0.01160618,-0.00302426,-0.00050348,0.00004405,0.00044050, -0.01524334,-0.01244073,-0.03067773,0.00161038,-0.00153374,-0.00372026 ,-0.01719195,0.01346681,0.01389970,0.00051027,-0.00006387,-0.00042830, -0.00102889,-0.00023846,0.00074302,-0.00795722,-0.01061829,0.00354250, 0.00104870,0.00011629,-0.00041874,0.00104288,0.00013029,-0.00046738,-0 .03231808,0.02305788,-0.06204137,0.05990072,0.00181597,-0.00433258,0.0 0069345,-0.00009443,0.00007048,0.00016041,-0.00390642,0.01240105,-0.01 164210,-0.00228083,-0.00089937,0.00015972,0.00497829,-0.00287010,-0.00 358212,-0.00013598,-0.00005884,0.00009746,-0.00053004,0.00024702,0.000 15869,0.00272658,0.00305227,-0.00128074,-0.00031693,-0.00000181,0.0001 0518,-0.00026405,-0.00003690,0.00016659,0.01832644,-0.06997308,0.08210 315,-0.02265252,0.08190126,0.00262128,-0.00634799,0.00134779,0.0000988 9,0.00009332,-0.00009402,-0.01157107,0.00902752,-0.02061961,-0.0018718 0,-0.00086291,0.00074928,0.01520946,-0.00931924,-0.01178089,-0.0004589 5,0.00009756,0.00022353,0.00035304,0.00020387,0.00011435,0.00472857,0. 00637444,-0.00207576,-0.00061161,-0.00005470,0.00028897,-0.00058176,-0 .00006924,0.00020852,-0.08142302,0.08422996,-0.26101675,0.08220591,-0. 09148691,0.29913425,0.00078407,0.00032835,-0.00597837,-0.00000303,-0.0 0072067,0.00011124,-0.00291343,-0.02651656,-0.00209400,-0.00156470,-0. 00012779,0.00118742,-0.00390890,0.00894821,0.00089599,-0.00007247,0.00 034485,0.00018409,-0.00039238,0.00035837,-0.00003055,-0.00250415,-0.00 207452,0.00105751,0.00025175,0.00014680,-0.00013911,0.00024156,0.00014 220,-0.00006080,-0.03689413,-0.02475177,0.00218375,0.00526895,0.005797 57,-0.00305594,0.04008369,-0.00203365,-0.00062263,0.00006788,0.0000596 8,-0.00022362,-0.00003777,-0.00956651,-0.02462695,-0.00444497,0.000132 55,0.00009555,-0.00058589,0.00344390,-0.00453726,-0.00080222,0.0001583 5,-0.00018766,-0.00031205,0.00031697,-0.00014762,0.00007109,0.00062462 ,0.00048795,-0.00031059,-0.00005052,-0.00001972,0.00006453,-0.00005871 ,-0.00003281,-0.00001907,-0.03047555,-0.30755787,0.03671609,0.00035000 ,-0.01511332,0.00925477,0.03748383,0.35250484,-0.00320464,-0.00141291, 0.00133877,0.00016269,-0.00028619,-0.00009496,-0.00515653,-0.01875636, 0.00225447,0.00072762,-0.00057680,-0.00077135,0.00166485,-0.00428215,0 .00014079,0.00023836,-0.00034201,-0.00018917,-0.00002428,-0.00000383,- 0.00006981,0.00129310,0.00103709,-0.00053839,-0.00011828,-0.00009910,0 .00005625,-0.00012097,-0.00008413,0.00004941,0.00148971,0.03888542,-0. 04380274,-0.00137165,0.02553445,-0.00611733,0.00525159,-0.03948821,0.0 4795875,-0.18311786,0.02598338,-0.12496293,-0.00894511,0.00791708,-0.0 2537136,0.03728031,0.13683289,0.03304161,0.00618232,-0.00122356,-0.004 69645,0.07626008,-0.11758384,-0.03012296,-0.01081786,0.00184326,0.0042 6685,-0.01087617,0.00177456,0.00468598,0.09973732,0.12802985,-0.040249 37,-0.02921222,-0.00263912,0.00589947,-0.02085067,-0.00246986,0.013587 81,-0.11716246,-0.00241282,-0.00745202,0.01169481,-0.00403860,-0.00640 213,0.00177481,-0.00055664,-0.00088881,0.21726418,0.15634112,-0.190687 11,0.13616248,-0.00448894,0.00734601,-0.00322221,0.02887562,-0.0634981 4,0.02808926,-0.00058423,-0.00348668,0.00011368,-0.00590944,-0.0080178 2,0.00272574,-0.00034329,-0.00048385,0.00006219,-0.00010306,-0.0004897 5,0.00014701,0.00746846,-0.00683795,-0.00301851,-0.00108442,0.00092830 ,0.00008834,-0.00084154,0.00096255,0.00078120,0.00241547,-0.00477058,0 .00333124,-0.00060488,-0.00168924,-0.00032893,0.00076982,-0.00009733,- 0.00016155,-0.18359594,0.64835461,-0.17577246,0.12162408,-0.22614321,- 0.02460302,0.01015414,-0.01923417,-0.00292461,0.03429936,0.00640933,-0 .00208019,-0.00066151,0.00184604,0.00271046,0.00079518,-0.00093438,-0. 00007363,0.00007068,0.00009567,-0.00029669,-0.00008408,0.00001842,0.00 224489,-0.00073007,-0.01245767,-0.00161067,0.00005514,0.00152328,0.010 12679,0.00041779,-0.00711305,-0.00745153,-0.00333108,-0.00398485,0.000 72700,-0.00207159,-0.00003903,0.00026235,-0.00006471,-0.00013262,0.258 60340,-0.04165773,0.56496203,-0.01524309,0.01244099,-0.03067752,0.0016 1048,0.00153367,-0.00372029,-0.00589225,-0.01160604,-0.00302416,-0.000 50348,-0.00004404,0.00044050,-0.00795693,0.01061839,0.00354258,0.00104 290,-0.00013032,-0.00046738,0.00104866,-0.00011631,-0.00041871,-0.0171 9214,-0.01346624,0.01389967,-0.00102878,0.00023852,0.00074300,0.000510 21,0.00006385,-0.00042828,0.01169482,0.00060458,0.00072707,-0.00087511 ,0.00055954,0.00062565,-0.00006640,0.00005910,-0.00003416,-0.03232049, -0.02305988,-0.06204481,0.05990304,0.00390712,0.01240061,0.01164262,0. 00228075,-0.00089946,-0.00015961,-0.00181588,-0.00433215,-0.00069332,0 .00009444,0.00007048,-0.00016042,-0.00272626,0.00305195,0.00128068,0.0 0026402,-0.00003690,-0.00016658,0.00031689,-0.00000181,-0.00010516,-0. 00497778,-0.00286953,0.00358168,0.00053009,0.00024698,-0.00015873,0.00 013594,-0.00005885,-0.00009744,0.00403818,-0.00168937,0.00207159,-0.00 055955,-0.00281689,-0.00078546,-0.00001573,0.00011997,-0.00009877,-0.0 1832870,-0.06997341,-0.08210290,0.02265437,0.08190178,-0.01157138,-0.0 0902755,-0.02061942,-0.00187182,0.00086296,0.00074931,0.00262146,0.006 34801,0.00134775,0.00009889,-0.00009332,-0.00009403,0.00472848,-0.0063 7459,-0.00207583,-0.00058179,0.00006926,0.00020853,-0.00061159,0.00005 471,0.00028896,0.01520973,0.00931890,-0.01178103,0.00035301,-0.0002039 0,0.00011434,-0.00045892,-0.00009755,0.00022352,-0.00640222,0.00032910 ,-0.00003907,0.00062568,0.00078544,-0.00025403,0.00013331,0.00002597,- 0.00006866,-0.08142644,-0.08422914,-0.26101385,0.08220964,0.09148627,0 .29913113,-0.00291257,0.02651608,-0.00209408,-0.00156469,0.00012783,0. 00118744,0.00078410,-0.00032841,-0.00597838,-0.00000301,0.00072067,0.0 0011124,-0.00250408,0.00207456,0.00105755,0.00024156,-0.00014221,-0.00 006080,0.00025174,-0.00014679,-0.00013911,-0.00390909,-0.00894809,0.00 089601,-0.00039242,-0.00035839,-0.00003055,-0.00007246,-0.00034481,0.0 0018406,0.00177479,-0.00076987,0.00026237,-0.00006640,0.00001574,0.000 13331,-0.00008515,0.00011243,0.00009147,-0.03689295,0.02474524,0.00218 269,0.00526879,-0.00579824,-0.00305622,0.04008193,0.00956597,-0.024627 66,0.00444519,-0.00013250,0.00009556,0.00058585,0.00203359,-0.00062265 ,-0.00006772,-0.00005969,-0.00022364,0.00003776,-0.00062453,0.00048789 ,0.00031056,0.00005870,-0.00003281,0.00001907,0.00005051,-0.00001971,- 0.00006452,-0.00344383,-0.00453687,0.00080222,-0.00031699,-0.00014761, -0.00007109,-0.00015831,-0.00018763,0.00031202,0.00055658,-0.00009733, 0.00006471,-0.00005910,0.00011997,-0.00002598,-0.00011243,-0.00004102, 0.00013469,0.03046898,-0.30755959,-0.03671389,-0.00035056,-0.01511349, -0.00925465,-0.03747625,0.35250707,-0.00515615,0.01875660,0.00225432,0 .00072765,0.00057678,-0.00077137,-0.00320463,0.00141300,0.00133881,0.0 0016269,0.00028618,-0.00009496,0.00129308,-0.00103713,-0.00053841,-0.0 0012097,0.00008414,0.00004941,-0.00011828,0.00009910,0.00005625,0.0016 6496,0.00428215,0.00014077,-0.00002428,0.00000384,-0.00006980,0.000238 33,0.00034198,-0.00018915,-0.00088882,0.00016158,-0.00013263,-0.000034 16,0.00009877,-0.00006866,0.00009147,-0.00013469,-0.00001310,0.0014885 5,-0.03888325,-0.04380214,-0.00137234,-0.02553430,-0.00611702,0.005252 95,0.03948561,0.04795801||0.00000023,-0.00000098,0.00000002,0.00000006 ,0.00000016,0.00000007,-0.00000023,-0.00000010,-0.00000029,-0.00000014 ,0.00000013,-0.00000015,0.00000034,-0.00000018,0.00000056,-0.00000005, 0.00000023,-0.00000024,-0.00000013,-0.00000008,-0.00000012,0.00000023, -0.00000021,0.00000012,-0.00000009,0.00000026,-0.00000034,-0.00000013, 0.00000004,0.00000011,0.00000051,0.00000042,0.00000088,-0.00000008,-0. 00000003,-0.00000047,-0.00000007,-0.00000015,-0.00000004,-0.00000052,0 .00000037,0.00000011,0.00000012,0.00000009,-0.00000030,-0.00000003,0.0 0000004,0.00000006|||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 17:46:27 2012.